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 3gv1_1_A DATA FIRST_RESID 124 DATA SEQUENCE SLDKAIKEVR GNGKLKVAVF SDPDCPFCKR LEHEFEKXTD VTVYSFXXPI DATA SEQUENCE AGLHPDAARK AQILWCQPDR AKAWTDWXRK GKFPVGGSIC DNPVAETTSL DATA SEQUENCE GEQFGFNGTP TLVFPNGRTQ SGYSPXPQLE EIIRKNQQE 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 124 S HA 0.000 nan 4.470 nan 0.000 0.327 124 S C 0.000 174.746 174.600 0.243 0.000 1.055 124 S CA 0.000 58.310 58.200 0.183 0.000 1.107 124 S CB 0.000 63.273 63.200 0.121 0.000 0.593 125 L N 2.643 123.916 121.223 0.083 0.000 2.189 125 L HA -0.093 4.248 4.340 0.002 0.000 0.214 125 L C 1.668 178.503 176.870 -0.059 0.000 1.097 125 L CA 1.247 56.024 54.840 -0.106 0.000 0.764 125 L CB -0.413 41.453 42.059 -0.323 0.000 0.900 125 L HN 0.676 nan 8.230 nan 0.000 0.436 126 D N 0.461 120.879 120.400 0.031 0.000 2.309 126 D HA -0.140 4.501 4.640 0.002 0.000 0.212 126 D C 1.573 177.978 176.300 0.176 0.000 0.968 126 D CA 1.166 55.216 54.000 0.083 0.000 0.882 126 D CB 0.006 40.855 40.800 0.082 0.000 0.918 126 D HN 0.358 nan 8.370 nan 0.000 0.503 127 K N -0.126 120.344 120.400 0.117 0.000 2.446 127 K HA 0.345 4.666 4.320 0.002 0.000 0.203 127 K C 0.127 176.654 176.600 -0.121 0.000 1.027 127 K CA -0.243 56.072 56.287 0.047 0.000 1.166 127 K CB 1.224 33.754 32.500 0.050 0.000 0.869 127 K HN -0.049 nan 8.250 nan 0.000 0.504 128 A N 0.965 123.660 122.820 -0.207 0.000 2.356 128 A HA 0.543 4.864 4.320 0.002 0.000 0.323 128 A C -0.402 177.117 177.584 -0.108 0.000 1.119 128 A CA -0.779 50.922 52.037 -0.560 0.000 0.790 128 A CB 0.707 18.929 19.000 -1.298 0.000 1.273 128 A HN 0.166 nan 8.150 nan 0.000 0.452 129 I N 1.458 121.912 120.570 -0.193 0.000 2.496 129 I HA 0.179 4.350 4.170 0.002 0.000 0.285 129 I C 0.539 176.514 176.117 -0.236 0.000 1.080 129 I CA 0.200 61.343 61.300 -0.263 0.000 1.404 129 I CB 0.943 38.710 38.000 -0.389 0.000 1.403 129 I HN 0.627 nan 8.210 nan 0.000 0.539 130 K N 7.437 127.731 120.400 -0.176 0.000 2.339 130 K HA 0.319 4.640 4.320 0.002 0.000 0.264 130 K C -0.757 175.733 176.600 -0.184 0.000 0.986 130 K CA -0.518 55.670 56.287 -0.164 0.000 0.866 130 K CB 1.131 33.603 32.500 -0.046 0.000 1.103 130 K HN 0.577 nan 8.250 nan 0.000 0.441 131 E N 4.212 124.270 120.200 -0.237 0.000 2.145 131 E HA 0.220 4.571 4.350 0.002 0.000 0.270 131 E C -1.271 175.201 176.600 -0.213 0.000 0.906 131 E CA -0.864 55.434 56.400 -0.169 0.000 0.761 131 E CB 1.629 31.264 29.700 -0.109 0.000 1.116 131 E HN 0.336 nan 8.360 nan 0.000 0.408 132 V N 5.713 125.539 119.914 -0.146 0.000 2.350 132 V HA 0.377 4.498 4.120 0.002 0.000 0.276 132 V C 0.059 176.102 176.094 -0.084 0.000 1.028 132 V CA -0.550 61.674 62.300 -0.127 0.000 0.860 132 V CB 0.988 32.757 31.823 -0.091 0.000 0.990 132 V HN 0.606 nan 8.190 nan 0.000 0.453 133 R N 3.591 124.043 120.500 -0.080 0.000 2.338 133 R HA 0.640 4.981 4.340 0.002 0.000 0.317 133 R C 1.003 177.287 176.300 -0.026 0.000 0.968 133 R CA 0.265 56.341 56.100 -0.041 0.000 0.849 133 R CB 1.599 31.883 30.300 -0.027 0.000 1.128 133 R HN 1.021 nan 8.270 nan 0.000 0.448 134 G N 3.262 112.053 108.800 -0.015 0.000 2.583 134 G HA2 -0.457 3.504 3.960 0.002 0.000 0.292 134 G HA3 -0.457 3.504 3.960 0.002 0.000 0.292 134 G C 0.470 175.363 174.900 -0.012 0.000 1.203 134 G CA 0.673 45.769 45.100 -0.008 0.000 0.987 134 G HN 0.797 nan 8.290 nan 0.000 0.554 135 N N 2.029 120.725 118.700 -0.006 0.000 2.461 135 N HA 0.377 5.118 4.740 0.002 0.000 0.188 135 N C 1.846 177.350 175.510 -0.010 0.000 1.134 135 N CA 1.504 54.551 53.050 -0.006 0.000 0.878 135 N CB -0.155 38.333 38.487 0.002 0.000 0.972 135 N HN 2.345 nan 8.380 nan 0.000 0.456 136 G N 0.488 109.275 108.800 -0.021 0.000 2.180 136 G HA2 -0.446 3.515 3.960 0.002 0.000 0.263 136 G HA3 -0.446 3.515 3.960 0.002 0.000 0.263 136 G C 0.863 175.753 174.900 -0.018 0.000 0.989 136 G CA 0.854 45.931 45.100 -0.038 0.000 0.692 136 G HN 0.538 nan 8.290 nan 0.000 0.526 137 K N -0.632 119.770 120.400 0.002 0.000 2.001 137 K HA 0.005 4.327 4.320 0.002 0.000 0.214 137 K C 1.468 178.087 176.600 0.032 0.000 1.050 137 K CA 1.074 57.372 56.287 0.019 0.000 0.934 137 K CB -0.198 32.314 32.500 0.021 0.000 0.718 137 K HN 0.506 nan 8.250 nan 0.000 0.443 138 L N 2.014 123.257 121.223 0.033 0.000 2.439 138 L HA 0.076 4.417 4.340 0.002 0.000 0.269 138 L C 0.057 176.962 176.870 0.058 0.000 1.179 138 L CA -0.191 54.684 54.840 0.058 0.000 0.828 138 L CB 0.565 42.666 42.059 0.071 0.000 1.106 138 L HN 0.060 nan 8.230 nan 0.000 0.467 139 K N 2.506 122.973 120.400 0.112 0.000 2.270 139 K HA 0.729 5.050 4.320 0.002 0.000 0.255 139 K C -1.085 175.643 176.600 0.212 0.000 0.936 139 K CA -0.605 55.771 56.287 0.148 0.000 0.809 139 K CB 2.614 35.257 32.500 0.237 0.000 1.131 139 K HN 0.333 nan 8.250 nan 0.000 0.427 140 V N 0.347 120.369 119.914 0.181 0.000 3.048 140 V HA 0.803 4.924 4.120 0.002 0.000 0.303 140 V C -1.659 174.572 176.094 0.228 0.000 1.214 140 V CA -0.618 61.824 62.300 0.237 0.000 0.984 140 V CB 2.153 34.141 31.823 0.275 0.000 1.054 140 V HN 0.909 nan 8.190 nan 0.000 0.430 141 A N 4.557 127.525 122.820 0.246 0.000 2.423 141 A HA 0.991 5.312 4.320 0.002 0.000 0.304 141 A C -1.456 176.284 177.584 0.260 0.000 1.104 141 A CA -0.635 51.596 52.037 0.323 0.000 0.757 141 A CB 2.255 21.536 19.000 0.468 0.000 1.313 141 A HN 1.349 nan 8.150 nan 0.000 0.423 142 V N 0.812 120.902 119.914 0.294 0.000 2.668 142 V HA 0.384 4.505 4.120 0.002 0.000 0.304 142 V C -1.525 174.739 176.094 0.282 0.000 1.071 142 V CA -0.307 62.168 62.300 0.291 0.000 0.894 142 V CB 1.582 33.596 31.823 0.319 0.000 1.008 142 V HN 0.733 nan 8.190 nan 0.000 0.425 143 F N 2.907 122.992 119.950 0.224 0.000 2.390 143 F HA 0.634 5.162 4.527 0.001 0.000 0.361 143 F C 0.746 176.689 175.800 0.238 0.000 1.124 143 F CA 0.320 58.483 58.000 0.271 0.000 1.149 143 F CB 1.571 40.766 39.000 0.326 0.000 1.160 143 F HN 0.477 nan 8.300 nan 0.000 0.501 144 S N 2.602 118.492 115.700 0.316 0.000 2.542 144 S HA 0.420 4.891 4.470 0.002 0.000 0.293 144 S C -1.614 173.217 174.600 0.385 0.000 1.089 144 S CA -0.762 57.659 58.200 0.368 0.000 0.961 144 S CB 1.330 64.812 63.200 0.469 0.000 1.062 144 S HN 0.578 nan 8.310 nan 0.000 0.483 145 D N 3.126 123.764 120.400 0.397 0.000 2.344 145 D HA 0.415 5.056 4.640 0.002 0.000 0.239 145 D C -1.691 174.828 176.300 0.365 0.000 1.064 145 D CA -2.220 51.997 54.000 0.362 0.000 0.829 145 D CB 2.030 43.038 40.800 0.346 0.000 1.129 145 D HN 0.276 nan 8.370 nan 0.000 0.506 146 P HA -0.037 nan 4.420 nan 0.000 0.228 146 P C 0.156 177.660 177.300 0.340 0.000 1.151 146 P CA 0.671 64.041 63.100 0.450 0.000 0.770 146 P CB 0.618 32.612 31.700 0.490 0.000 0.786 147 D N -1.398 119.064 120.400 0.104 0.000 2.395 147 D HA 0.039 4.680 4.640 0.002 0.000 0.213 147 D C 0.038 176.077 176.300 -0.435 0.000 1.110 147 D CA -0.084 53.833 54.000 -0.139 0.000 0.835 147 D CB -0.197 40.455 40.800 -0.247 0.000 0.965 147 D HN 0.093 nan 8.370 nan 0.000 0.505 148 C N 2.148 121.338 119.300 -0.184 0.000 2.373 148 C HA 0.274 4.735 4.460 0.002 0.000 0.354 148 C C -1.156 173.783 174.990 -0.085 0.000 1.249 148 C CA -1.803 57.192 59.018 -0.038 0.000 1.784 148 C CB 0.616 28.501 27.740 0.241 0.000 2.408 148 C HN 0.060 nan 8.230 nan 0.000 0.542 149 P HA -0.044 nan 4.420 nan 0.000 0.220 149 P C 0.976 178.035 177.300 -0.402 0.000 1.148 149 P CA 1.411 64.291 63.100 -0.367 0.000 0.803 149 P CB -0.032 31.377 31.700 -0.486 0.000 0.782 150 F N -1.209 118.756 119.950 0.024 0.000 2.186 150 F HA -0.145 4.382 4.527 0.001 0.000 0.299 150 F C 2.383 178.184 175.800 0.000 0.000 1.090 150 F CA 0.852 58.901 58.000 0.082 0.000 1.307 150 F CB -1.691 37.444 39.000 0.225 0.000 1.019 150 F HN -0.025 nan 8.300 nan 0.000 0.489 151 C N 0.290 119.692 119.300 0.171 0.000 2.440 151 C HA -0.113 4.348 4.460 0.002 0.000 0.278 151 C C 2.646 177.586 174.990 -0.084 0.000 1.295 151 C CA 0.591 59.683 59.018 0.123 0.000 1.738 151 C CB -0.899 26.973 27.740 0.220 0.000 1.987 151 C HN 0.414 nan 8.230 nan 0.000 0.492 152 K N 0.647 120.903 120.400 -0.240 0.000 2.057 152 K HA -0.162 4.159 4.320 0.002 0.000 0.207 152 K C 2.300 178.501 176.600 -0.665 0.000 1.049 152 K CA 1.258 57.241 56.287 -0.505 0.000 0.931 152 K CB -0.243 31.937 32.500 -0.533 0.000 0.714 152 K HN 0.191 nan 8.250 nan 0.000 0.440 153 R N 1.747 121.949 120.500 -0.498 0.000 2.073 153 R HA -0.115 4.226 4.340 0.002 0.000 0.234 153 R C 2.103 178.092 176.300 -0.519 0.000 1.134 153 R CA 1.172 56.961 56.100 -0.518 0.000 0.952 153 R CB -0.985 28.842 30.300 -0.787 0.000 0.850 153 R HN 0.141 nan 8.270 nan 0.000 0.433 154 L N 1.116 122.069 121.223 -0.451 0.000 2.051 154 L HA -0.186 4.155 4.340 0.002 0.000 0.214 154 L C 1.782 178.446 176.870 -0.343 0.000 1.076 154 L CA 2.027 56.666 54.840 -0.335 0.000 0.758 154 L CB -0.505 41.480 42.059 -0.123 0.000 0.890 154 L HN 0.249 nan 8.230 nan 0.000 0.433 155 E N -1.212 118.863 120.200 -0.207 0.000 2.216 155 E HA -0.161 4.190 4.350 0.002 0.000 0.192 155 E C 2.068 178.631 176.600 -0.062 0.000 0.988 155 E CA 1.100 57.480 56.400 -0.032 0.000 0.834 155 E CB -0.235 29.392 29.700 -0.122 0.000 0.772 155 E HN 0.728 nan 8.360 nan 0.000 0.479 156 H N 0.713 119.701 119.070 -0.136 0.000 2.319 156 H HA -0.082 4.475 4.556 0.002 0.000 0.299 156 H C 2.045 177.321 175.328 -0.088 0.000 1.092 156 H CA 1.208 57.180 56.048 -0.126 0.000 1.302 156 H CB 0.344 30.000 29.762 -0.176 0.000 1.373 156 H HN 0.073 nan 8.280 nan 0.000 0.497 157 E N 0.623 120.809 120.200 -0.022 0.000 2.072 157 E HA -0.139 4.212 4.350 0.002 0.000 0.191 157 E C 2.036 178.647 176.600 0.018 0.000 0.985 157 E CA 0.653 57.026 56.400 -0.045 0.000 0.801 157 E CB -0.402 29.229 29.700 -0.116 0.000 0.750 157 E HN 0.396 nan 8.360 nan 0.000 0.452 158 F N 1.803 121.786 119.950 0.055 0.000 2.120 158 F HA -0.185 4.343 4.527 0.002 0.000 0.300 158 F C 2.419 178.243 175.800 0.041 0.000 1.095 158 F CA 1.212 59.245 58.000 0.056 0.000 1.249 158 F CB -0.735 38.304 39.000 0.066 0.000 0.995 158 F HN 0.131 nan 8.300 nan 0.000 0.480 159 E N 0.249 120.579 120.200 0.217 0.000 2.209 159 E HA -0.175 4.176 4.350 0.002 0.000 0.196 159 E C 0.820 177.475 176.600 0.092 0.000 0.993 159 E CA 0.736 57.213 56.400 0.127 0.000 0.819 159 E CB 0.126 29.882 29.700 0.094 0.000 0.745 159 E HN 0.339 nan 8.360 nan 0.000 0.477 163 D N -0.181 120.227 120.400 0.013 0.000 2.697 163 D HA -0.087 4.554 4.640 0.002 0.000 0.238 163 D C -0.631 175.673 176.300 0.006 0.000 1.152 163 D CA 1.291 55.296 54.000 0.008 0.000 0.666 163 D CB -1.261 39.549 40.800 0.016 0.000 1.037 163 D HN 0.670 nan 8.370 nan 0.000 0.423 164 V N -0.455 119.448 119.914 -0.018 0.000 2.969 164 V HA 0.512 4.633 4.120 0.002 0.000 0.304 164 V C -0.711 175.309 176.094 -0.124 0.000 1.192 164 V CA -0.309 61.967 62.300 -0.040 0.000 0.962 164 V CB 2.622 34.442 31.823 -0.006 0.000 1.045 164 V HN 0.112 nan 8.190 nan 0.000 0.428 165 T N 5.630 120.076 114.554 -0.180 0.000 2.771 165 T HA 0.631 4.982 4.350 0.002 0.000 0.281 165 T C -0.642 173.754 174.700 -0.506 0.000 0.982 165 T CA -0.301 61.588 62.100 -0.350 0.000 0.978 165 T CB 1.356 69.988 68.868 -0.393 0.000 0.930 165 T HN 0.591 nan 8.240 nan 0.000 0.447 166 V N 4.548 124.125 119.914 -0.562 0.000 2.384 166 V HA 0.378 4.499 4.120 0.002 0.000 0.287 166 V C -1.080 174.705 176.094 -0.515 0.000 1.020 166 V CA -0.966 61.005 62.300 -0.549 0.000 0.850 166 V CB 0.659 32.077 31.823 -0.675 0.000 0.987 166 V HN 0.843 nan 8.190 nan 0.000 0.436 167 Y N 2.202 122.402 120.300 -0.166 0.000 2.385 167 Y HA 0.463 5.014 4.550 0.002 0.000 0.341 167 Y C 0.802 176.531 175.900 -0.286 0.000 0.965 167 Y CA -0.287 57.673 58.100 -0.233 0.000 1.180 167 Y CB 1.619 39.993 38.460 -0.144 0.000 1.139 167 Y HN 0.532 nan 8.280 nan 0.000 0.502 168 S N 4.678 120.187 115.700 -0.319 0.000 2.438 168 S HA 0.479 4.950 4.470 0.002 0.000 0.316 168 S C -0.584 173.693 174.600 -0.538 0.000 1.084 168 S CA -0.695 57.272 58.200 -0.389 0.000 1.107 168 S CB 0.150 62.942 63.200 -0.680 0.000 0.981 168 S HN 0.392 nan 8.310 nan 0.000 0.466 173 I N 1.983 122.675 120.570 0.203 0.000 2.347 173 I HA 0.306 4.477 4.170 0.002 0.000 0.283 173 I C 1.640 177.806 176.117 0.081 0.000 1.058 173 I CA -0.397 60.975 61.300 0.121 0.000 1.202 173 I CB 0.600 38.657 38.000 0.096 0.000 1.386 173 I HN 0.661 nan 8.210 nan 0.000 0.475 174 A N 5.162 128.022 122.820 0.067 0.000 1.933 174 A HA -0.066 4.255 4.320 0.002 0.000 0.218 174 A C 2.192 179.791 177.584 0.026 0.000 1.175 174 A CA 1.793 53.864 52.037 0.058 0.000 0.628 174 A CB -0.608 18.419 19.000 0.044 0.000 0.814 174 A HN 0.707 nan 8.150 nan 0.000 0.444 175 G N -0.527 108.275 108.800 0.003 0.000 2.448 175 G HA2 -0.100 3.861 3.960 0.002 0.000 0.219 175 G HA3 -0.100 3.861 3.960 0.002 0.000 0.219 175 G C 1.458 176.326 174.900 -0.052 0.000 1.127 175 G CA 1.117 46.207 45.100 -0.016 0.000 0.766 175 G HN 0.458 nan 8.290 nan 0.000 0.552 176 L N -1.467 119.682 121.223 -0.122 0.000 2.316 176 L HA 0.266 4.607 4.340 0.002 0.000 0.207 176 L C 0.420 177.097 176.870 -0.322 0.000 1.070 176 L CA 0.285 54.953 54.840 -0.288 0.000 0.820 176 L CB 0.260 42.022 42.059 -0.494 0.000 0.992 176 L HN 0.185 nan 8.230 nan 0.000 0.466 177 H N -0.652 118.458 119.070 0.066 0.000 2.716 177 H HA 0.180 4.737 4.556 0.002 0.000 0.260 177 H C -1.916 173.442 175.328 0.049 0.000 1.280 177 H CA -1.640 54.447 56.048 0.063 0.000 1.506 177 H CB 1.100 30.915 29.762 0.088 0.000 1.514 177 H HN -0.120 nan 8.280 nan 0.000 0.502 178 P HA -0.169 nan 4.420 nan 0.000 0.221 178 P C 0.971 178.309 177.300 0.063 0.000 1.145 178 P CA 1.195 64.340 63.100 0.074 0.000 0.795 178 P CB 0.445 32.175 31.700 0.049 0.000 0.775 179 D N -1.487 118.951 120.400 0.063 0.000 2.349 179 D HA 0.152 4.793 4.640 0.002 0.000 0.214 179 D C 1.788 178.101 176.300 0.022 0.000 1.063 179 D CA 0.117 54.126 54.000 0.014 0.000 0.847 179 D CB -0.279 40.497 40.800 -0.039 0.000 0.933 179 D HN -0.088 nan 8.370 nan 0.000 0.513 180 A N 0.262 123.134 122.820 0.087 0.000 1.969 180 A HA 0.116 4.437 4.320 0.002 0.000 0.218 180 A C 2.273 179.925 177.584 0.113 0.000 1.169 180 A CA 1.503 53.609 52.037 0.115 0.000 0.635 180 A CB -0.618 18.503 19.000 0.202 0.000 0.810 180 A HN 0.269 nan 8.150 nan 0.000 0.445 181 A N -0.117 122.760 122.820 0.095 0.000 1.898 181 A HA -0.131 4.190 4.320 0.002 0.000 0.216 181 A C 2.239 179.868 177.584 0.074 0.000 1.181 181 A CA 1.587 53.673 52.037 0.082 0.000 0.620 181 A CB -0.488 18.548 19.000 0.059 0.000 0.819 181 A HN 0.550 nan 8.150 nan 0.000 0.442 182 R N -0.005 120.529 120.500 0.057 0.000 2.073 182 R HA -0.150 4.191 4.340 0.002 0.000 0.234 182 R C 2.075 178.435 176.300 0.100 0.000 1.134 182 R CA 1.885 58.020 56.100 0.060 0.000 0.952 182 R CB -0.265 30.053 30.300 0.029 0.000 0.850 182 R HN 0.501 nan 8.270 nan 0.000 0.433 183 K N -0.075 120.369 120.400 0.074 0.000 2.026 183 K HA -0.100 4.222 4.320 0.002 0.000 0.208 183 K C 2.148 178.879 176.600 0.217 0.000 1.048 183 K CA 1.415 57.782 56.287 0.133 0.000 0.929 183 K CB -0.193 32.256 32.500 -0.084 0.000 0.713 183 K HN 0.243 nan 8.250 nan 0.000 0.439 184 A N 1.515 124.458 122.820 0.204 0.000 1.908 184 A HA -0.257 4.064 4.320 0.002 0.000 0.218 184 A C 2.044 179.758 177.584 0.216 0.000 1.181 184 A CA 1.557 53.740 52.037 0.244 0.000 0.627 184 A CB -0.498 18.618 19.000 0.194 0.000 0.818 184 A HN 0.347 nan 8.150 nan 0.000 0.445 185 Q N -0.736 119.158 119.800 0.157 0.000 2.123 185 Q HA -0.015 4.326 4.340 0.002 0.000 0.199 185 Q C 2.027 178.130 176.000 0.172 0.000 0.966 185 Q CA 1.272 57.164 55.803 0.147 0.000 0.845 185 Q CB -0.250 28.540 28.738 0.086 0.000 0.907 185 Q HN 0.735 nan 8.270 nan 0.000 0.439 186 I N 0.551 121.205 120.570 0.140 0.000 2.179 186 I HA -0.297 3.874 4.170 0.002 0.000 0.242 186 I C 2.069 178.202 176.117 0.027 0.000 1.088 186 I CA 1.149 62.489 61.300 0.067 0.000 1.357 186 I CB -0.167 37.867 38.000 0.057 0.000 1.051 186 I HN 0.208 nan 8.210 nan 0.000 0.409 187 L N -0.454 120.822 121.223 0.089 0.000 2.056 187 L HA -0.241 4.100 4.340 0.002 0.000 0.207 187 L C 2.513 179.459 176.870 0.127 0.000 1.078 187 L CA 1.278 56.177 54.840 0.098 0.000 0.749 187 L CB -0.748 41.481 42.059 0.282 0.000 0.901 187 L HN 0.531 nan 8.230 nan 0.000 0.433 188 W N 0.444 121.759 121.300 0.025 0.000 2.342 188 W HA -0.242 4.419 4.660 0.002 0.000 0.297 188 W C 1.830 178.335 176.519 -0.023 0.000 1.213 188 W CA 1.461 58.797 57.345 -0.014 0.000 1.251 188 W CB -0.189 29.257 29.460 -0.023 0.000 1.136 188 W HN 0.199 nan 8.180 nan 0.000 0.526 189 C N 1.440 120.809 119.300 0.115 0.000 2.626 189 C HA 0.143 4.604 4.460 0.002 0.000 0.266 189 C C 0.970 175.921 174.990 -0.064 0.000 1.317 189 C CA -0.246 58.794 59.018 0.038 0.000 1.716 189 C CB -1.427 26.384 27.740 0.119 0.000 1.819 189 C HN 0.116 nan 8.230 nan 0.000 0.578 190 Q N 1.237 120.977 119.800 -0.100 0.000 2.394 190 Q HA 0.108 4.449 4.340 0.002 0.000 0.248 190 Q C -1.279 174.641 176.000 -0.134 0.000 0.992 190 Q CA -0.741 54.996 55.803 -0.110 0.000 0.888 190 Q CB 0.430 29.102 28.738 -0.111 0.000 1.257 190 Q HN 0.186 nan 8.270 nan 0.000 0.462 191 P HA -0.107 nan 4.420 nan 0.000 0.217 191 P C -0.017 177.213 177.300 -0.117 0.000 1.150 191 P CA 1.295 64.334 63.100 -0.102 0.000 0.832 191 P CB 0.339 31.995 31.700 -0.073 0.000 0.787 192 D N -0.988 119.349 120.400 -0.106 0.000 2.462 192 D HA 0.072 4.713 4.640 0.002 0.000 0.249 192 D C 1.083 177.318 176.300 -0.108 0.000 1.117 192 D CA -0.442 53.495 54.000 -0.104 0.000 0.900 192 D CB 0.601 41.360 40.800 -0.068 0.000 1.039 192 D HN 0.021 nan 8.370 nan 0.000 0.516 193 R N 2.499 122.893 120.500 -0.176 0.000 2.115 193 R HA 0.029 4.370 4.340 0.002 0.000 0.226 193 R C 1.690 177.965 176.300 -0.041 0.000 1.100 193 R CA 1.006 57.005 56.100 -0.169 0.000 0.980 193 R CB -0.268 29.795 30.300 -0.394 0.000 0.875 193 R HN 0.203 nan 8.270 nan 0.000 0.445 194 A N 2.065 124.851 122.820 -0.057 0.000 1.930 194 A HA -0.180 4.141 4.320 0.002 0.000 0.217 194 A C 2.184 179.825 177.584 0.096 0.000 1.175 194 A CA 1.670 53.727 52.037 0.034 0.000 0.627 194 A CB -0.353 18.629 19.000 -0.029 0.000 0.815 194 A HN 0.345 nan 8.150 nan 0.000 0.443 195 K N 0.202 120.622 120.400 0.034 0.000 2.025 195 K HA 0.035 4.356 4.320 0.002 0.000 0.207 195 K C 1.994 178.629 176.600 0.058 0.000 1.049 195 K CA 1.655 57.962 56.287 0.033 0.000 0.933 195 K CB -0.516 31.982 32.500 -0.002 0.000 0.714 195 K HN 0.273 nan 8.250 nan 0.000 0.438 196 A N 1.026 123.877 122.820 0.052 0.000 1.902 196 A HA -0.179 4.142 4.320 0.002 0.000 0.217 196 A C 2.199 179.892 177.584 0.181 0.000 1.181 196 A CA 1.466 53.540 52.037 0.061 0.000 0.623 196 A CB -1.230 17.767 19.000 -0.005 0.000 0.818 196 A HN 0.733 nan 8.150 nan 0.000 0.443 197 W N 1.718 123.048 121.300 0.050 0.000 2.353 197 W HA -0.238 4.422 4.660 0.001 0.000 0.319 197 W C 2.346 178.942 176.519 0.129 0.000 1.207 197 W CA 2.955 60.373 57.345 0.122 0.000 1.291 197 W CB -0.744 28.760 29.460 0.072 0.000 1.159 197 W HN 0.503 nan 8.180 nan 0.000 0.478 198 T N -0.828 113.770 114.554 0.073 0.000 2.759 198 T HA -0.252 4.099 4.350 0.002 0.000 0.269 198 T C 1.303 175.958 174.700 -0.076 0.000 1.042 198 T CA 1.878 63.940 62.100 -0.064 0.000 1.140 198 T CB -0.786 68.110 68.868 0.047 0.000 0.864 198 T HN -0.043 nan 8.240 nan 0.000 0.455 199 D N 0.073 120.479 120.400 0.009 0.000 2.144 199 D HA 0.025 4.666 4.640 0.002 0.000 0.200 199 D C 0.869 177.211 176.300 0.069 0.000 0.978 199 D CA 0.467 54.487 54.000 0.034 0.000 0.833 199 D CB -0.251 40.585 40.800 0.059 0.000 0.961 199 D HN 0.647 nan 8.370 nan 0.000 0.470 203 K N 0.267 120.606 120.400 -0.102 0.000 2.380 203 K HA 0.246 4.567 4.320 0.002 0.000 0.198 203 K C 0.739 177.293 176.600 -0.075 0.000 1.070 203 K CA 0.692 56.943 56.287 -0.059 0.000 1.040 203 K CB 1.606 34.097 32.500 -0.015 0.000 0.903 203 K HN 0.297 nan 8.250 nan 0.000 0.549 204 G N 2.917 111.607 108.800 -0.184 0.000 2.168 204 G HA2 -0.342 3.619 3.960 0.002 0.000 0.263 204 G HA3 -0.342 3.619 3.960 0.002 0.000 0.263 204 G C -0.030 175.044 174.900 0.290 0.000 0.977 204 G CA 0.545 45.562 45.100 -0.138 0.000 0.659 204 G HN 0.292 nan 8.290 nan 0.000 0.533 205 K N -0.092 120.472 120.400 0.273 0.000 2.276 205 K HA 0.593 4.914 4.320 0.002 0.000 0.285 205 K C -0.888 175.971 176.600 0.431 0.000 1.062 205 K CA -0.803 55.656 56.287 0.287 0.000 0.918 205 K CB 0.162 32.746 32.500 0.140 0.000 1.055 205 K HN 0.074 nan 8.250 nan 0.000 0.477 206 F N 5.747 125.813 119.950 0.194 0.000 2.532 206 F HA 0.447 4.976 4.527 0.003 0.000 0.321 206 F C -2.169 173.616 175.800 -0.024 0.000 1.089 206 F CA -2.594 55.417 58.000 0.019 0.000 0.926 206 F CB 1.681 40.544 39.000 -0.228 0.000 1.168 206 F HN 0.480 nan 8.300 nan 0.000 0.459 207 P HA 0.196 nan 4.420 nan 0.000 0.247 207 P C 0.616 177.713 177.300 -0.338 0.000 1.756 207 P CA -0.029 62.790 63.100 -0.468 0.000 1.117 207 P CB 0.729 32.142 31.700 -0.479 0.000 1.869 208 V N 2.070 121.982 119.914 -0.004 0.000 2.392 208 V HA -0.162 3.959 4.120 0.002 0.000 0.249 208 V C 2.191 178.330 176.094 0.075 0.000 1.059 208 V CA 2.551 64.951 62.300 0.168 0.000 1.051 208 V CB -1.148 30.759 31.823 0.140 0.000 0.658 208 V HN 0.580 nan 8.190 nan 0.000 0.455 209 G N -0.274 108.529 108.800 0.006 0.000 3.233 209 G HA2 0.313 4.274 3.960 0.002 0.000 0.227 209 G HA3 0.313 4.274 3.960 0.002 0.000 0.227 209 G C 0.683 175.568 174.900 -0.025 0.000 1.175 209 G CA 0.372 45.471 45.100 -0.001 0.000 0.781 209 G HN 0.605 nan 8.290 nan 0.000 0.542 210 G N 0.786 109.548 108.800 -0.064 0.000 2.441 210 G HA2 0.391 4.352 3.960 0.002 0.000 0.243 210 G HA3 0.391 4.352 3.960 0.002 0.000 0.243 210 G C 0.533 175.418 174.900 -0.025 0.000 1.281 210 G CA 0.460 45.512 45.100 -0.080 0.000 0.854 210 G HN 0.521 nan 8.290 nan 0.000 0.560 211 S N 1.233 116.924 115.700 -0.016 0.000 2.646 211 S HA 0.611 5.082 4.470 0.002 0.000 0.276 211 S C -0.065 174.550 174.600 0.025 0.000 1.222 211 S CA -0.829 57.376 58.200 0.008 0.000 1.014 211 S CB 1.406 64.609 63.200 0.006 0.000 0.991 211 S HN 0.433 nan 8.310 nan 0.000 0.533 212 I N 1.744 122.336 120.570 0.037 0.000 2.339 212 I HA 0.361 4.532 4.170 0.002 0.000 0.290 212 I C -0.326 175.820 176.117 0.050 0.000 0.994 212 I CA -0.608 60.724 61.300 0.054 0.000 1.191 212 I CB 0.995 39.026 38.000 0.052 0.000 1.343 212 I HN 0.707 nan 8.210 nan 0.000 0.458 213 C N 3.172 122.513 119.300 0.067 0.000 2.755 213 C HA 0.401 4.862 4.460 0.002 0.000 0.378 213 C C -0.012 175.017 174.990 0.066 0.000 1.363 213 C CA -0.750 58.305 59.018 0.060 0.000 1.738 213 C CB 1.184 28.963 27.740 0.065 0.000 2.135 213 C HN 0.585 nan 8.230 nan 0.000 0.485 214 D N 2.537 122.969 120.400 0.052 0.000 2.488 214 D HA 0.257 4.899 4.640 0.002 0.000 0.238 214 D C -0.016 176.313 176.300 0.049 0.000 1.138 214 D CA 1.081 55.101 54.000 0.034 0.000 0.873 214 D CB 0.139 40.955 40.800 0.026 0.000 1.183 214 D HN 0.715 nan 8.370 nan 0.000 0.458 215 N N 1.192 119.874 118.700 -0.029 0.000 2.961 215 N HA 0.240 4.981 4.740 0.002 0.000 0.245 215 N C -2.861 172.464 175.510 -0.308 0.000 1.404 215 N CA -1.049 51.904 53.050 -0.161 0.000 0.880 215 N CB 2.058 40.458 38.487 -0.145 0.000 1.461 215 N HN 0.035 nan 8.380 nan 0.000 0.510 216 P HA 0.205 nan 4.420 nan 0.000 0.261 216 P C 1.077 178.148 177.300 -0.382 0.000 1.352 216 P CA -0.065 62.769 63.100 -0.444 0.000 0.891 216 P CB 0.457 31.835 31.700 -0.537 0.000 1.383 217 V N 1.343 121.031 119.914 -0.375 0.000 2.287 217 V HA -0.259 3.862 4.120 0.002 0.000 0.248 217 V C 2.784 178.810 176.094 -0.114 0.000 1.053 217 V CA 2.346 64.515 62.300 -0.217 0.000 1.027 217 V CB -1.482 30.263 31.823 -0.130 0.000 0.646 217 V HN 0.179 nan 8.190 nan 0.000 0.447 218 A N -0.628 122.132 122.820 -0.100 0.000 1.933 218 A HA -0.277 4.044 4.320 0.002 0.000 0.218 218 A C 2.309 179.850 177.584 -0.072 0.000 1.175 218 A CA 2.018 54.016 52.037 -0.064 0.000 0.628 218 A CB -0.498 18.469 19.000 -0.055 0.000 0.814 218 A HN 0.639 nan 8.150 nan 0.000 0.444 219 E N -0.305 119.838 120.200 -0.094 0.000 2.051 219 E HA -0.183 4.168 4.350 0.002 0.000 0.192 219 E C 2.131 178.684 176.600 -0.078 0.000 0.991 219 E CA 1.909 58.255 56.400 -0.089 0.000 0.799 219 E CB -0.165 29.480 29.700 -0.092 0.000 0.748 219 E HN 0.745 nan 8.360 nan 0.000 0.449 220 T N -2.019 112.500 114.554 -0.058 0.000 2.951 220 T HA -0.062 4.289 4.350 0.002 0.000 0.268 220 T C 1.932 176.675 174.700 0.072 0.000 1.073 220 T CA 1.420 63.541 62.100 0.036 0.000 1.134 220 T CB -0.516 68.402 68.868 0.083 0.000 0.884 220 T HN 0.016 nan 8.240 nan 0.000 0.479 221 T N 2.404 116.972 114.554 0.023 0.000 2.674 221 T HA -0.102 4.249 4.350 0.002 0.000 0.265 221 T C 2.405 177.072 174.700 -0.055 0.000 1.039 221 T CA 1.703 63.821 62.100 0.029 0.000 1.150 221 T CB -0.670 68.211 68.868 0.022 0.000 0.864 221 T HN 0.482 nan 8.240 nan 0.000 0.427 222 S N 1.386 117.027 115.700 -0.099 0.000 2.370 222 S HA -0.010 4.461 4.470 0.002 0.000 0.226 222 S C 2.042 176.455 174.600 -0.311 0.000 1.033 222 S CA 0.712 58.815 58.200 -0.161 0.000 1.011 222 S CB -0.433 62.686 63.200 -0.134 0.000 0.852 222 S HN 0.232 nan 8.310 nan 0.000 0.457 223 L N 1.257 122.252 121.223 -0.380 0.000 2.046 223 L HA -0.084 4.257 4.340 0.002 0.000 0.208 223 L C 2.696 178.759 176.870 -1.344 0.000 1.077 223 L CA 1.953 56.288 54.840 -0.842 0.000 0.747 223 L CB -2.112 39.569 42.059 -0.630 0.000 0.896 223 L HN 0.439 nan 8.230 nan 0.000 0.432 224 G N -0.510 107.886 108.800 -0.675 0.000 2.418 224 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 224 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 224 G C 1.498 176.061 174.900 -0.561 0.000 1.158 224 G CA 0.500 45.209 45.100 -0.651 0.000 0.771 224 G HN 0.422 nan 8.290 nan 0.000 0.545 225 E N -0.133 119.864 120.200 -0.340 0.000 2.031 225 E HA -0.209 4.142 4.350 0.002 0.000 0.193 225 E C 2.450 178.877 176.600 -0.289 0.000 0.994 225 E CA 1.127 57.391 56.400 -0.226 0.000 0.800 225 E CB -0.225 29.386 29.700 -0.149 0.000 0.752 225 E HN 0.579 nan 8.360 nan 0.000 0.447 226 Q N -0.007 119.555 119.800 -0.397 0.000 2.152 226 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 226 Q C 1.542 177.395 176.000 -0.244 0.000 0.985 226 Q CA 1.367 56.975 55.803 -0.325 0.000 0.863 226 Q CB -0.028 28.469 28.738 -0.401 0.000 0.904 226 Q HN 0.215 nan 8.270 nan 0.000 0.422 227 F N -0.817 118.815 119.950 -0.530 0.000 2.748 227 F HA 0.234 4.762 4.527 0.003 0.000 0.299 227 F C 1.709 177.174 175.800 -0.557 0.000 1.154 227 F CA 0.819 58.381 58.000 -0.730 0.000 1.446 227 F CB -0.184 37.913 39.000 -1.506 0.000 1.112 227 F HN 0.274 nan 8.300 nan 0.000 0.584 228 G N -0.403 108.273 108.800 -0.206 0.000 2.132 228 G HA2 -0.273 3.688 3.960 0.002 0.000 0.234 228 G HA3 -0.273 3.688 3.960 0.002 0.000 0.234 228 G C 0.041 175.018 174.900 0.128 0.000 0.989 228 G CA -0.581 44.499 45.100 -0.033 0.000 0.676 228 G HN 0.054 nan 8.290 nan 0.000 0.522 229 F N 1.237 121.156 119.950 -0.052 0.000 2.506 229 F HA 0.506 5.033 4.527 0.001 0.000 0.371 229 F C 0.674 176.457 175.800 -0.027 0.000 1.078 229 F CA -1.629 56.337 58.000 -0.056 0.000 1.195 229 F CB 0.901 39.836 39.000 -0.108 0.000 1.099 229 F HN 0.159 nan 8.300 nan 0.000 0.548 230 N N 2.170 120.972 118.700 0.171 0.000 2.442 230 N HA 0.593 5.334 4.740 0.002 0.000 0.274 230 N C -0.490 175.061 175.510 0.068 0.000 1.002 230 N CA -0.011 53.099 53.050 0.100 0.000 0.910 230 N CB 1.559 40.080 38.487 0.057 0.000 1.244 230 N HN 0.876 nan 8.380 nan 0.000 0.492 231 G N 1.201 110.051 108.800 0.084 0.000 2.742 231 G HA2 0.155 4.116 3.960 0.002 0.000 0.686 231 G HA3 0.155 4.116 3.960 0.002 0.000 0.686 231 G C -0.884 174.074 174.900 0.096 0.000 1.220 231 G CA -0.464 44.673 45.100 0.062 0.000 0.783 231 G HN 0.890 nan 8.290 nan 0.000 0.646 232 T N 0.394 115.036 114.554 0.146 0.000 2.887 232 T HA 0.879 5.230 4.350 0.002 0.000 0.288 232 T C -2.580 172.252 174.700 0.220 0.000 1.021 232 T CA -1.690 60.532 62.100 0.204 0.000 1.000 232 T CB 3.006 72.042 68.868 0.279 0.000 1.034 232 T HN 0.592 nan 8.240 nan 0.000 0.467 233 P HA 0.345 nan 4.420 nan 0.000 0.274 233 P C -0.683 176.675 177.300 0.097 0.000 1.231 233 P CA -0.263 62.964 63.100 0.211 0.000 0.790 233 P CB 0.538 32.381 31.700 0.239 0.000 0.951 234 T N 2.631 117.219 114.554 0.056 0.000 2.770 234 T HA 0.447 4.798 4.350 0.002 0.000 0.283 234 T C -0.018 174.610 174.700 -0.120 0.000 0.988 234 T CA -0.277 61.711 62.100 -0.187 0.000 0.957 234 T CB 0.302 68.779 68.868 -0.652 0.000 0.930 234 T HN 0.117 nan 8.240 nan 0.000 0.443 235 L N 3.617 124.724 121.223 -0.194 0.000 2.325 235 L HA 0.634 4.975 4.340 0.002 0.000 0.279 235 L C -0.234 176.335 176.870 -0.502 0.000 1.054 235 L CA -0.475 54.208 54.840 -0.262 0.000 0.804 235 L CB 1.478 43.337 42.059 -0.333 0.000 1.200 235 L HN 0.364 nan 8.230 nan 0.000 0.436 236 V N 2.789 122.468 119.914 -0.393 0.000 2.540 236 V HA 0.515 4.636 4.120 0.002 0.000 0.302 236 V C -0.482 175.396 176.094 -0.360 0.000 1.035 236 V CA -0.628 61.475 62.300 -0.327 0.000 0.873 236 V CB 1.524 33.364 31.823 0.027 0.000 0.992 236 V HN 0.368 nan 8.190 nan 0.000 0.428 237 F N 3.882 123.898 119.950 0.110 0.000 2.497 237 F HA 0.538 5.066 4.527 0.002 0.000 0.331 237 F C -1.524 174.331 175.800 0.092 0.000 1.060 237 F CA -2.470 55.595 58.000 0.108 0.000 0.989 237 F CB 0.956 40.005 39.000 0.082 0.000 1.245 237 F HN 0.290 nan 8.300 nan 0.000 0.486 238 P HA -0.116 nan 4.420 nan 0.000 0.225 238 P C 0.641 178.022 177.300 0.135 0.000 1.148 238 P CA 1.128 64.335 63.100 0.177 0.000 0.779 238 P CB -0.025 31.771 31.700 0.159 0.000 0.780 239 N N -1.031 117.762 118.700 0.155 0.000 2.461 239 N HA 0.048 4.789 4.740 0.002 0.000 0.188 239 N C 1.323 176.890 175.510 0.094 0.000 1.134 239 N CA 0.846 53.958 53.050 0.103 0.000 0.878 239 N CB -0.998 37.538 38.487 0.082 0.000 0.972 239 N HN 0.163 nan 8.380 nan 0.000 0.456 240 G N -0.089 108.776 108.800 0.109 0.000 2.199 240 G HA2 -0.318 3.643 3.960 0.002 0.000 0.254 240 G HA3 -0.318 3.643 3.960 0.002 0.000 0.254 240 G C 0.044 174.994 174.900 0.084 0.000 0.982 240 G CA 0.158 45.297 45.100 0.065 0.000 0.632 240 G HN 0.519 nan 8.290 nan 0.000 0.529 241 R N 0.866 121.462 120.500 0.160 0.000 2.615 241 R HA 0.558 4.899 4.340 0.002 0.000 0.270 241 R C 0.494 176.921 176.300 0.211 0.000 1.081 241 R CA 0.613 56.828 56.100 0.190 0.000 1.154 241 R CB 0.445 30.878 30.300 0.222 0.000 1.063 241 R HN 0.463 nan 8.270 nan 0.000 0.519 242 T N -1.874 112.755 114.554 0.126 0.000 2.916 242 T HA 0.359 4.710 4.350 0.002 0.000 0.292 242 T C -0.731 173.994 174.700 0.041 0.000 1.064 242 T CA -1.022 61.049 62.100 -0.049 0.000 1.011 242 T CB 2.222 71.005 68.868 -0.141 0.000 1.152 242 T HN 0.597 nan 8.240 nan 0.000 0.510 243 Q N 0.475 120.224 119.800 -0.085 0.000 2.285 243 Q HA 0.522 4.863 4.340 0.002 0.000 0.269 243 Q C -1.368 174.577 176.000 -0.090 0.000 1.030 243 Q CA -0.579 55.235 55.803 0.018 0.000 0.788 243 Q CB 2.041 30.901 28.738 0.203 0.000 1.266 243 Q HN 0.719 nan 8.270 nan 0.000 0.438 244 S N 2.080 117.733 115.700 -0.078 0.000 2.474 244 S HA 0.691 5.162 4.470 0.002 0.000 0.276 244 S C -0.193 174.365 174.600 -0.071 0.000 1.227 244 S CA 0.691 58.835 58.200 -0.094 0.000 1.050 244 S CB 0.721 63.872 63.200 -0.082 0.000 0.939 244 S HN 0.965 nan 8.310 nan 0.000 0.490 245 G N 2.623 111.395 108.800 -0.047 0.000 2.690 245 G HA2 -0.124 3.837 3.960 0.002 0.000 0.686 245 G HA3 -0.124 3.837 3.960 0.002 0.000 0.686 245 G C -0.768 174.141 174.900 0.014 0.000 1.277 245 G CA -0.508 44.565 45.100 -0.046 0.000 0.799 245 G HN 0.872 nan 8.290 nan 0.000 0.613 246 Y N -0.272 120.046 120.300 0.030 0.000 2.260 246 Y HA 0.815 5.366 4.550 0.001 0.000 0.339 246 Y C 0.580 176.491 175.900 0.018 0.000 1.317 246 Y CA -0.366 57.748 58.100 0.023 0.000 1.514 246 Y CB 1.040 39.516 38.460 0.028 0.000 1.382 246 Y HN 0.769 nan 8.280 nan 0.000 0.581 247 S N 2.453 118.254 115.700 0.169 0.000 2.548 247 S HA 0.528 4.999 4.470 0.002 0.000 0.286 247 S C -2.692 172.064 174.600 0.260 0.000 1.098 247 S CA -1.334 56.913 58.200 0.077 0.000 0.930 247 S CB 1.969 65.205 63.200 0.060 0.000 1.070 247 S HN 0.661 nan 8.310 nan 0.000 0.480 251 Q N 0.652 120.471 119.800 0.032 0.000 2.077 251 Q HA -0.123 4.218 4.340 0.002 0.000 0.206 251 Q C 2.006 178.028 176.000 0.037 0.000 0.989 251 Q CA 1.709 57.527 55.803 0.026 0.000 0.853 251 Q CB -0.710 28.041 28.738 0.022 0.000 0.907 251 Q HN 0.380 nan 8.270 nan 0.000 0.418 252 L N 0.879 122.135 121.223 0.055 0.000 2.013 252 L HA -0.261 4.080 4.340 0.002 0.000 0.212 252 L C 2.169 179.099 176.870 0.099 0.000 1.073 252 L CA 2.417 57.304 54.840 0.079 0.000 0.753 252 L CB -0.760 41.327 42.059 0.047 0.000 0.890 252 L HN 0.400 nan 8.230 nan 0.000 0.432 253 E N -0.716 119.536 120.200 0.086 0.000 2.051 253 E HA -0.264 4.087 4.350 0.002 0.000 0.192 253 E C 2.013 178.641 176.600 0.047 0.000 0.991 253 E CA 1.530 57.982 56.400 0.087 0.000 0.799 253 E CB -0.203 29.543 29.700 0.076 0.000 0.748 253 E HN 0.663 nan 8.360 nan 0.000 0.449 254 E N 0.322 120.537 120.200 0.024 0.000 2.058 254 E HA -0.210 4.141 4.350 0.002 0.000 0.194 254 E C 2.189 178.764 176.600 -0.042 0.000 0.997 254 E CA 1.657 58.054 56.400 -0.005 0.000 0.801 254 E CB -0.142 29.554 29.700 -0.006 0.000 0.746 254 E HN 0.396 nan 8.360 nan 0.000 0.450 255 I N 0.669 121.209 120.570 -0.050 0.000 2.226 255 I HA -0.273 3.898 4.170 0.002 0.000 0.245 255 I C 2.309 178.254 176.117 -0.287 0.000 1.100 255 I CA 0.977 62.188 61.300 -0.149 0.000 1.374 255 I CB -0.205 37.745 38.000 -0.084 0.000 1.057 255 I HN 0.118 nan 8.210 nan 0.000 0.413 256 I N 0.423 120.936 120.570 -0.095 0.000 2.163 256 I HA -0.308 3.863 4.170 0.002 0.000 0.243 256 I C 2.740 178.823 176.117 -0.056 0.000 1.085 256 I CA 1.508 62.796 61.300 -0.020 0.000 1.347 256 I CB -0.395 37.733 38.000 0.214 0.000 1.044 256 I HN 0.139 nan 8.210 nan 0.000 0.408 257 R N 0.808 121.294 120.500 -0.023 0.000 2.091 257 R HA -0.222 4.119 4.340 0.002 0.000 0.238 257 R C 2.290 178.558 176.300 -0.052 0.000 1.136 257 R CA 1.605 57.696 56.100 -0.015 0.000 0.959 257 R CB -0.376 29.923 30.300 -0.000 0.000 0.856 257 R HN 0.356 nan 8.270 nan 0.000 0.437 258 K N 0.417 120.757 120.400 -0.100 0.000 2.362 258 K HA -0.057 4.264 4.320 0.002 0.000 0.200 258 K C 0.766 177.283 176.600 -0.138 0.000 1.046 258 K CA 1.186 57.409 56.287 -0.107 0.000 0.952 258 K CB 0.195 32.624 32.500 -0.118 0.000 0.753 258 K HN 0.109 nan 8.250 nan 0.000 0.466 259 N N 0.675 119.243 118.700 -0.221 0.000 2.234 259 N HA 0.023 4.764 4.740 0.002 0.000 0.227 259 N C 0.452 175.946 175.510 -0.027 0.000 1.151 259 N CA -0.033 52.894 53.050 -0.205 0.000 0.865 259 N CB 0.867 39.007 38.487 -0.579 0.000 1.066 259 N HN 0.238 nan 8.380 nan 0.000 0.515 260 Q N 0.121 119.920 119.800 -0.002 0.000 2.224 260 Q HA -0.009 4.332 4.340 0.002 0.000 0.203 260 Q C 0.526 176.556 176.000 0.050 0.000 0.970 260 Q CA 1.345 57.182 55.803 0.056 0.000 0.865 260 Q CB 0.270 29.037 28.738 0.048 0.000 0.922 260 Q HN 0.292 nan 8.270 nan 0.000 0.445 261 Q N -0.506 119.309 119.800 0.024 0.000 2.456 261 Q HA 0.330 4.671 4.340 0.002 0.000 0.283 261 Q C -1.365 174.644 176.000 0.015 0.000 1.084 261 Q CA -0.526 55.293 55.803 0.026 0.000 0.801 261 Q CB 2.071 30.822 28.738 0.021 0.000 1.434 261 Q HN -0.030 nan 8.270 nan 0.000 0.419 262 E N 0.000 120.212 120.200 0.020 0.000 2.725 262 E HA 0.000 4.351 4.350 0.002 0.000 0.291 262 E CA 0.000 56.409 56.400 0.015 0.000 0.976 262 E CB 0.000 29.712 29.700 0.021 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440