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 2zxn_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFGN 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 123 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.612 176.600 0.021 0.000 0.988 123 K CA 0.000 56.292 56.287 0.009 0.000 0.838 123 K CB 0.000 32.501 32.500 0.001 0.000 1.064 124 L N 3.347 124.589 121.223 0.033 0.000 2.369 124 L HA 0.174 4.519 4.340 0.008 0.000 0.279 124 L C 0.824 177.724 176.870 0.050 0.000 1.108 124 L CA -0.204 54.669 54.840 0.056 0.000 0.852 124 L CB 0.729 42.838 42.059 0.084 0.000 1.169 124 L HN 0.220 nan 8.230 nan 0.000 0.452 125 S N 2.383 118.112 115.700 0.047 0.000 2.596 125 S HA 0.085 4.560 4.470 0.008 0.000 0.260 125 S C 0.951 175.582 174.600 0.053 0.000 1.336 125 S CA -0.661 57.563 58.200 0.041 0.000 0.993 125 S CB 1.080 64.301 63.200 0.035 0.000 0.923 125 S HN 0.588 nan 8.310 nan 0.000 0.567 126 E N 0.580 120.806 120.200 0.043 0.000 2.208 126 E HA -0.131 4.224 4.350 0.008 0.000 0.193 126 E C 1.835 178.477 176.600 0.070 0.000 0.988 126 E CA 0.988 57.419 56.400 0.050 0.000 0.828 126 E CB -0.296 29.419 29.700 0.025 0.000 0.763 126 E HN 0.909 nan 8.360 nan 0.000 0.478 127 E N 0.951 121.185 120.200 0.055 0.000 2.106 127 E HA -0.194 4.161 4.350 0.008 0.000 0.192 127 E C 1.924 178.597 176.600 0.122 0.000 0.984 127 E CA 0.837 57.284 56.400 0.079 0.000 0.806 127 E CB 0.164 29.892 29.700 0.047 0.000 0.750 127 E HN 0.274 nan 8.360 nan 0.000 0.458 128 Q N -0.117 119.738 119.800 0.091 0.000 2.083 128 Q HA -0.142 4.203 4.340 0.008 0.000 0.198 128 Q C 2.247 178.308 176.000 0.101 0.000 0.969 128 Q CA 1.201 57.057 55.803 0.089 0.000 0.838 128 Q CB 0.059 28.846 28.738 0.080 0.000 0.900 128 Q HN 0.366 nan 8.270 nan 0.000 0.436 129 Q N -0.540 119.327 119.800 0.112 0.000 2.167 129 Q HA -0.209 4.136 4.340 0.008 0.000 0.202 129 Q C 1.802 177.872 176.000 0.117 0.000 0.970 129 Q CA 1.307 57.178 55.803 0.114 0.000 0.855 129 Q CB -0.141 28.661 28.738 0.107 0.000 0.911 129 Q HN 0.469 nan 8.270 nan 0.000 0.438 130 H N 0.744 119.833 119.070 0.032 0.000 2.389 130 H HA -0.035 4.526 4.556 0.008 0.000 0.299 130 H C 1.742 177.078 175.328 0.014 0.000 1.081 130 H CA 1.385 57.446 56.048 0.022 0.000 1.345 130 H CB -0.002 29.770 29.762 0.017 0.000 1.393 130 H HN 0.136 nan 8.280 nan 0.000 0.520 131 I N -0.015 120.540 120.570 -0.026 0.000 2.202 131 I HA -0.239 3.936 4.170 0.008 0.000 0.242 131 I C 1.829 177.886 176.117 -0.101 0.000 1.091 131 I CA 0.677 61.920 61.300 -0.095 0.000 1.368 131 I CB -0.211 37.786 38.000 -0.005 0.000 1.058 131 I HN 0.295 nan 8.210 nan 0.000 0.410 132 I N 1.333 121.875 120.570 -0.047 0.000 2.151 132 I HA -0.310 3.865 4.170 0.008 0.000 0.243 132 I C 2.888 178.970 176.117 -0.059 0.000 1.080 132 I CA 1.884 63.151 61.300 -0.055 0.000 1.339 132 I CB -1.739 36.246 38.000 -0.026 0.000 1.039 132 I HN 0.199 nan 8.210 nan 0.000 0.409 133 A N 1.092 123.879 122.820 -0.054 0.000 1.883 133 A HA -0.175 4.150 4.320 0.008 0.000 0.217 133 A C 2.281 179.810 177.584 -0.091 0.000 1.186 133 A CA 1.389 53.398 52.037 -0.046 0.000 0.624 133 A CB -0.609 18.376 19.000 -0.026 0.000 0.822 133 A HN 0.296 nan 8.150 nan 0.000 0.444 134 I N -0.185 120.269 120.570 -0.193 0.000 2.226 134 I HA -0.199 3.976 4.170 0.008 0.000 0.245 134 I C 2.436 178.477 176.117 -0.127 0.000 1.100 134 I CA 1.272 62.454 61.300 -0.196 0.000 1.374 134 I CB -1.222 36.595 38.000 -0.306 0.000 1.057 134 I HN 0.300 nan 8.210 nan 0.000 0.413 135 L N -0.228 120.929 121.223 -0.110 0.000 2.156 135 L HA -0.144 4.200 4.340 0.008 0.000 0.208 135 L C 2.598 179.504 176.870 0.060 0.000 1.095 135 L CA 0.736 55.554 54.840 -0.036 0.000 0.770 135 L CB -0.413 41.639 42.059 -0.012 0.000 0.914 135 L HN 0.182 nan 8.230 nan 0.000 0.439 136 L N -0.126 121.073 121.223 -0.040 0.000 2.017 136 L HA -0.262 4.083 4.340 0.008 0.000 0.208 136 L C 2.237 178.948 176.870 -0.266 0.000 1.073 136 L CA 1.705 56.441 54.840 -0.173 0.000 0.745 136 L CB -0.505 41.498 42.059 -0.094 0.000 0.894 136 L HN 0.309 nan 8.230 nan 0.000 0.432 137 D N -0.189 120.187 120.400 -0.040 0.000 2.117 137 D HA -0.161 4.483 4.640 0.008 0.000 0.198 137 D C 2.154 178.497 176.300 0.071 0.000 0.982 137 D CA 1.243 55.281 54.000 0.062 0.000 0.828 137 D CB 0.138 40.971 40.800 0.055 0.000 0.967 137 D HN 0.241 nan 8.370 nan 0.000 0.464 138 A N -0.516 122.342 122.820 0.063 0.000 1.908 138 A HA -0.226 4.099 4.320 0.008 0.000 0.218 138 A C 2.147 179.929 177.584 0.330 0.000 1.181 138 A CA 2.054 54.167 52.037 0.127 0.000 0.627 138 A CB -1.141 17.838 19.000 -0.035 0.000 0.818 138 A HN 0.503 nan 8.150 nan 0.000 0.445 139 H N -0.767 118.447 119.070 0.240 0.000 2.357 139 H HA -0.108 4.455 4.556 0.010 0.000 0.301 139 H C 1.799 177.204 175.328 0.127 0.000 1.082 139 H CA 2.130 58.253 56.048 0.126 0.000 1.342 139 H CB -0.539 29.180 29.762 -0.071 0.000 1.389 139 H HN 0.742 nan 8.280 nan 0.000 0.511 140 H N -0.506 118.578 119.070 0.023 0.000 2.489 140 H HA -0.011 4.549 4.556 0.006 0.000 0.293 140 H C 1.708 177.018 175.328 -0.031 0.000 1.066 140 H CA 0.884 56.896 56.048 -0.061 0.000 1.305 140 H CB 0.350 30.118 29.762 0.010 0.000 1.386 140 H HN 0.304 nan 8.280 nan 0.000 0.551 141 K N -0.127 120.347 120.400 0.123 0.000 2.356 141 K HA 0.006 4.331 4.320 0.008 0.000 0.195 141 K C 1.316 177.952 176.600 0.060 0.000 1.037 141 K CA 1.262 57.598 56.287 0.082 0.000 1.014 141 K CB 0.665 33.210 32.500 0.075 0.000 0.815 141 K HN 0.308 nan 8.250 nan 0.000 0.507 142 T N -3.129 111.468 114.554 0.072 0.000 3.043 142 T HA 0.100 4.455 4.350 0.008 0.000 0.272 142 T C -0.413 174.330 174.700 0.072 0.000 0.990 142 T CA -0.382 61.755 62.100 0.062 0.000 0.897 142 T CB -0.008 68.931 68.868 0.118 0.000 1.111 142 T HN -0.007 nan 8.240 nan 0.000 0.529 143 Y N 2.419 122.656 120.300 -0.105 0.000 2.349 143 Y HA 0.520 5.076 4.550 0.010 0.000 0.324 143 Y C -1.362 174.473 175.900 -0.108 0.000 1.005 143 Y CA -2.023 56.021 58.100 -0.092 0.000 1.240 143 Y CB 1.281 39.576 38.460 -0.275 0.000 1.117 143 Y HN 0.048 nan 8.280 nan 0.000 0.463 144 D N 8.421 128.751 120.400 -0.118 0.000 2.380 144 D HA 0.248 4.892 4.640 0.008 0.000 0.230 144 D C -1.873 174.179 176.300 -0.413 0.000 1.154 144 D CA -2.516 51.395 54.000 -0.148 0.000 0.859 144 D CB 1.537 42.279 40.800 -0.096 0.000 1.045 144 D HN 0.316 nan 8.370 nan 0.000 0.495 145 P HA -0.085 nan 4.420 nan 0.000 0.239 145 P C 0.882 177.776 177.300 -0.676 0.000 1.184 145 P CA 0.797 63.630 63.100 -0.444 0.000 0.760 145 P CB -0.016 31.634 31.700 -0.084 0.000 0.884 146 T N -6.201 108.053 114.554 -0.500 0.000 3.044 146 T HA 0.008 4.363 4.350 0.008 0.000 0.250 146 T C 0.743 175.317 174.700 -0.210 0.000 1.081 146 T CA -0.219 61.727 62.100 -0.257 0.000 1.040 146 T CB -1.009 67.789 68.868 -0.116 0.000 0.962 146 T HN 0.014 nan 8.240 nan 0.000 0.506 147 Y N 0.036 120.217 120.300 -0.197 0.000 4.409 147 Y HA -0.303 4.253 4.550 0.009 0.000 0.228 147 Y C 1.862 177.578 175.900 -0.305 0.000 1.108 147 Y CA -0.081 57.747 58.100 -0.453 0.000 1.955 147 Y CB -2.321 35.586 38.460 -0.922 0.000 1.615 147 Y HN 0.436 nan 8.280 nan 0.000 0.665 148 A N 0.020 122.801 122.820 -0.065 0.000 1.948 148 A HA -0.242 4.083 4.320 0.008 0.000 0.220 148 A C 1.911 179.457 177.584 -0.063 0.000 1.177 148 A CA 2.142 54.158 52.037 -0.034 0.000 0.636 148 A CB -0.310 18.676 19.000 -0.024 0.000 0.815 148 A HN 0.512 nan 8.150 nan 0.000 0.449 149 D N -1.200 119.151 120.400 -0.082 0.000 2.371 149 D HA -0.016 4.629 4.640 0.008 0.000 0.221 149 D C 0.925 176.821 176.300 -0.673 0.000 0.986 149 D CA 0.399 54.252 54.000 -0.245 0.000 0.899 149 D CB -0.306 40.382 40.800 -0.186 0.000 0.902 149 D HN 0.442 nan 8.370 nan 0.000 0.530 150 F N 0.945 120.295 119.950 -1.000 0.000 2.546 150 F HA 0.008 4.538 4.527 0.005 0.000 0.298 150 F C 2.099 177.262 175.800 -1.063 0.000 1.120 150 F CA 0.499 57.555 58.000 -1.573 0.000 1.456 150 F CB -0.192 37.912 39.000 -1.493 0.000 1.088 150 F HN -0.083 nan 8.300 nan 0.000 0.572 151 R N -0.173 120.118 120.500 -0.349 0.000 2.193 151 R HA -0.069 4.276 4.340 0.008 0.000 0.213 151 R C 1.319 177.571 176.300 -0.081 0.000 1.055 151 R CA 0.978 57.058 56.100 -0.034 0.000 0.995 151 R CB -0.278 30.053 30.300 0.052 0.000 0.893 151 R HN 0.146 nan 8.270 nan 0.000 0.459 152 D N 0.265 120.517 120.400 -0.247 0.000 2.348 152 D HA -0.071 4.574 4.640 0.008 0.000 0.216 152 D C 0.225 176.573 176.300 0.079 0.000 0.970 152 D CA 0.731 54.677 54.000 -0.090 0.000 0.889 152 D CB 0.002 40.752 40.800 -0.085 0.000 0.912 152 D HN 0.146 nan 8.370 nan 0.000 0.524 153 F N 1.139 121.050 119.950 -0.064 0.000 2.418 153 F HA 0.223 4.754 4.527 0.006 0.000 0.341 153 F C 1.408 177.253 175.800 0.075 0.000 1.120 153 F CA -1.192 56.759 58.000 -0.081 0.000 1.232 153 F CB 0.667 39.494 39.000 -0.288 0.000 1.175 153 F HN -0.516 nan 8.300 nan 0.000 0.569 154 R N 3.038 123.692 120.500 0.257 0.000 2.523 154 R HA -0.009 4.336 4.340 0.008 0.000 0.281 154 R C -2.262 174.260 176.300 0.371 0.000 0.969 154 R CA -1.111 55.123 56.100 0.223 0.000 1.093 154 R CB -0.383 29.998 30.300 0.136 0.000 0.917 154 R HN 0.259 nan 8.270 nan 0.000 0.408 155 P HA 0.025 nan 4.420 nan 0.000 0.267 155 P C -2.505 174.888 177.300 0.154 0.000 1.200 155 P CA -1.106 62.135 63.100 0.235 0.000 0.772 155 P CB 0.115 31.894 31.700 0.131 0.000 0.855 156 P HA 0.165 nan 4.420 nan 0.000 0.279 156 P C -0.713 176.588 177.300 0.002 0.000 1.239 156 P CA 0.008 63.040 63.100 -0.113 0.000 0.789 156 P CB 0.523 32.044 31.700 -0.299 0.000 0.933 157 V N 5.017 124.958 119.914 0.045 0.000 2.349 157 V HA 0.349 4.474 4.120 0.008 0.000 0.284 157 V C 0.242 176.363 176.094 0.045 0.000 1.014 157 V CA -0.498 61.826 62.300 0.040 0.000 0.826 157 V CB 0.995 32.846 31.823 0.047 0.000 1.009 157 V HN 0.424 nan 8.190 nan 0.000 0.431 158 R N 5.447 125.966 120.500 0.032 0.000 2.239 158 R HA 0.613 4.958 4.340 0.008 0.000 0.332 158 R C -0.243 176.073 176.300 0.026 0.000 0.988 158 R CA -0.439 55.682 56.100 0.036 0.000 0.859 158 R CB 1.292 31.610 30.300 0.030 0.000 1.148 158 R HN 0.537 nan 8.270 nan 0.000 0.482 219 P HA 0.206 nan 4.420 nan 0.000 0.222 219 P C 0.826 178.140 177.300 0.022 0.000 1.153 219 P CA 0.621 63.733 63.100 0.020 0.000 0.798 219 P CB -0.051 31.655 31.700 0.011 0.000 0.796 220 L N -0.198 121.037 121.223 0.020 0.000 3.066 220 L HA 0.191 4.536 4.340 0.008 0.000 0.265 220 L C 2.010 178.900 176.870 0.035 0.000 1.232 220 L CA 0.144 54.996 54.840 0.021 0.000 1.031 220 L CB -0.204 41.859 42.059 0.007 0.000 1.379 220 L HN -0.054 nan 8.230 nan 0.000 0.563 221 S N -0.199 115.525 115.700 0.041 0.000 2.419 221 S HA -0.109 4.366 4.470 0.008 0.000 0.233 221 S C 1.718 176.358 174.600 0.067 0.000 1.016 221 S CA 0.782 59.011 58.200 0.049 0.000 0.974 221 S CB -0.039 63.188 63.200 0.045 0.000 0.786 221 S HN 0.346 nan 8.310 nan 0.000 0.492 222 M N 0.571 120.216 119.600 0.076 0.000 2.495 222 M HA 0.353 4.838 4.480 0.008 0.000 0.237 222 M C 1.561 177.916 176.300 0.091 0.000 1.131 222 M CA 0.074 55.435 55.300 0.102 0.000 1.032 222 M CB -0.618 32.049 32.600 0.111 0.000 1.513 222 M HN 0.378 nan 8.290 nan 0.000 0.488 223 L N 1.880 123.141 121.223 0.064 0.000 1.994 223 L HA -0.031 4.314 4.340 0.008 0.000 0.208 223 L C -0.837 176.050 176.870 0.030 0.000 1.071 223 L CA 2.383 57.249 54.840 0.043 0.000 0.745 223 L CB -1.899 40.179 42.059 0.032 0.000 0.892 223 L HN 0.062 nan 8.230 nan 0.000 0.431 224 P HA -0.218 nan 4.420 nan 0.000 0.215 224 P C 1.329 178.638 177.300 0.015 0.000 1.157 224 P CA 1.911 65.032 63.100 0.035 0.000 0.874 224 P CB -0.136 31.603 31.700 0.064 0.000 0.790 225 H N -0.680 118.382 119.070 -0.014 0.000 2.326 225 H HA -0.016 4.545 4.556 0.009 0.000 0.301 225 H C 1.797 177.008 175.328 -0.195 0.000 1.081 225 H CA 1.430 57.463 56.048 -0.025 0.000 1.334 225 H CB -0.840 28.986 29.762 0.108 0.000 1.385 225 H HN -0.041 nan 8.280 nan 0.000 0.504 226 L N -0.425 120.707 121.223 -0.151 0.000 2.217 226 L HA 0.006 4.351 4.340 0.008 0.000 0.211 226 L C 2.767 179.444 176.870 -0.321 0.000 1.107 226 L CA 0.683 55.335 54.840 -0.313 0.000 0.783 226 L CB -0.562 41.382 42.059 -0.192 0.000 0.919 226 L HN 0.398 nan 8.230 nan 0.000 0.442 227 A N 0.160 122.859 122.820 -0.202 0.000 1.902 227 A HA -0.223 4.102 4.320 0.008 0.000 0.217 227 A C 1.893 179.304 177.584 -0.288 0.000 1.181 227 A CA 1.956 53.904 52.037 -0.149 0.000 0.623 227 A CB -0.418 18.548 19.000 -0.056 0.000 0.818 227 A HN 0.310 nan 8.150 nan 0.000 0.443 228 D N -0.339 119.788 120.400 -0.455 0.000 2.144 228 D HA -0.092 4.553 4.640 0.008 0.000 0.200 228 D C 1.906 177.504 176.300 -1.169 0.000 0.978 228 D CA 0.609 54.197 54.000 -0.686 0.000 0.833 228 D CB -0.320 40.061 40.800 -0.699 0.000 0.961 228 D HN 0.388 nan 8.370 nan 0.000 0.470 229 L N 0.503 120.899 121.223 -1.378 0.000 2.012 229 L HA -0.175 4.170 4.340 0.008 0.000 0.210 229 L C 2.210 178.750 176.870 -0.550 0.000 1.073 229 L CA 1.099 55.192 54.840 -1.245 0.000 0.748 229 L CB -0.179 41.330 42.059 -0.917 0.000 0.891 229 L HN -0.059 nan 8.230 nan 0.000 0.431 230 V N -1.056 118.623 119.914 -0.393 0.000 2.343 230 V HA -0.289 3.836 4.120 0.008 0.000 0.247 230 V C 2.720 178.732 176.094 -0.135 0.000 1.051 230 V CA 1.960 64.150 62.300 -0.183 0.000 1.036 230 V CB -0.339 31.439 31.823 -0.075 0.000 0.654 230 V HN 0.485 nan 8.190 nan 0.000 0.451 231 S N -1.361 114.232 115.700 -0.179 0.000 2.368 231 S HA -0.227 4.248 4.470 0.008 0.000 0.224 231 S C 1.995 176.542 174.600 -0.088 0.000 1.029 231 S CA 1.691 59.807 58.200 -0.139 0.000 0.988 231 S CB -0.436 62.682 63.200 -0.138 0.000 0.838 231 S HN 0.687 nan 8.310 nan 0.000 0.462 232 Y N 1.998 122.153 120.300 -0.241 0.000 2.165 232 Y HA -0.133 4.419 4.550 0.004 0.000 0.286 232 Y C 2.420 178.267 175.900 -0.089 0.000 1.155 232 Y CA 2.079 60.107 58.100 -0.121 0.000 1.164 232 Y CB -0.559 37.867 38.460 -0.057 0.000 0.978 232 Y HN 0.285 nan 8.280 nan 0.000 0.513 233 S N 0.498 116.243 115.700 0.075 0.000 2.428 233 S HA -0.100 4.375 4.470 0.008 0.000 0.230 233 S C 1.955 176.517 174.600 -0.064 0.000 1.014 233 S CA 1.249 59.466 58.200 0.028 0.000 0.957 233 S CB -0.356 62.879 63.200 0.058 0.000 0.784 233 S HN 0.487 nan 8.310 nan 0.000 0.499 234 I N 1.862 122.376 120.570 -0.093 0.000 2.163 234 I HA -0.278 3.897 4.170 0.008 0.000 0.243 234 I C 2.680 178.724 176.117 -0.121 0.000 1.085 234 I CA 1.330 62.560 61.300 -0.117 0.000 1.347 234 I CB -0.450 37.441 38.000 -0.182 0.000 1.044 234 I HN 0.356 nan 8.210 nan 0.000 0.408 235 Q N 0.555 120.263 119.800 -0.152 0.000 2.061 235 Q HA -0.218 4.127 4.340 0.008 0.000 0.204 235 Q C 2.210 178.117 176.000 -0.156 0.000 0.984 235 Q CA 1.282 56.991 55.803 -0.158 0.000 0.846 235 Q CB -0.110 28.511 28.738 -0.195 0.000 0.902 235 Q HN 0.329 nan 8.270 nan 0.000 0.421 236 K N 0.236 120.506 120.400 -0.217 0.000 2.147 236 K HA -0.079 4.246 4.320 0.008 0.000 0.205 236 K C 2.073 178.663 176.600 -0.017 0.000 1.049 236 K CA 0.745 56.944 56.287 -0.147 0.000 0.936 236 K CB -0.532 31.854 32.500 -0.191 0.000 0.722 236 K HN 0.097 nan 8.250 nan 0.000 0.446 237 V N 1.668 121.571 119.914 -0.019 0.000 2.358 237 V HA -0.192 3.933 4.120 0.008 0.000 0.246 237 V C 2.300 178.413 176.094 0.031 0.000 1.047 237 V CA 1.342 63.659 62.300 0.029 0.000 1.035 237 V CB -0.380 31.441 31.823 -0.003 0.000 0.658 237 V HN 0.171 nan 8.190 nan 0.000 0.452 238 I N 0.697 121.248 120.570 -0.030 0.000 2.226 238 I HA -0.173 4.002 4.170 0.008 0.000 0.245 238 I C 2.559 178.637 176.117 -0.065 0.000 1.100 238 I CA 1.705 62.970 61.300 -0.058 0.000 1.374 238 I CB -0.880 37.090 38.000 -0.051 0.000 1.057 238 I HN 0.406 nan 8.210 nan 0.000 0.413 239 G N 0.582 109.365 108.800 -0.028 0.000 2.402 239 G HA2 -0.303 3.662 3.960 0.008 0.000 0.216 239 G HA3 -0.303 3.662 3.960 0.008 0.000 0.216 239 G C 1.607 176.510 174.900 0.005 0.000 1.162 239 G CA 0.467 45.556 45.100 -0.018 0.000 0.777 239 G HN 0.352 nan 8.290 nan 0.000 0.539 240 F N 2.498 122.390 119.950 -0.097 0.000 2.126 240 F HA 0.033 4.563 4.527 0.005 0.000 0.299 240 F C 2.747 178.428 175.800 -0.199 0.000 1.096 240 F CA 1.458 59.400 58.000 -0.096 0.000 1.255 240 F CB -0.266 38.710 39.000 -0.040 0.000 0.997 240 F HN 0.222 nan 8.300 nan 0.000 0.479 241 A N 0.576 123.241 122.820 -0.259 0.000 1.933 241 A HA -0.192 4.132 4.320 0.008 0.000 0.218 241 A C 2.206 179.230 177.584 -0.933 0.000 1.175 241 A CA 1.700 53.314 52.037 -0.705 0.000 0.628 241 A CB -0.691 17.866 19.000 -0.737 0.000 0.814 241 A HN 0.470 nan 8.150 nan 0.000 0.444 242 K N -0.825 119.266 120.400 -0.515 0.000 2.280 242 K HA -0.013 4.312 4.320 0.008 0.000 0.202 242 K C 1.441 177.949 176.600 -0.153 0.000 1.047 242 K CA 1.260 57.424 56.287 -0.205 0.000 0.942 242 K CB -0.228 32.242 32.500 -0.050 0.000 0.739 242 K HN 0.535 nan 8.250 nan 0.000 0.457 243 M N 0.720 120.155 119.600 -0.275 0.000 2.495 243 M HA 0.132 4.617 4.480 0.008 0.000 0.237 243 M C 0.245 176.369 176.300 -0.293 0.000 1.131 243 M CA 0.098 55.259 55.300 -0.232 0.000 1.032 243 M CB 0.244 32.711 32.600 -0.222 0.000 1.513 243 M HN -0.029 nan 8.290 nan 0.000 0.488 244 I N 2.632 122.972 120.570 -0.383 0.000 2.598 244 I HA 0.064 4.239 4.170 0.008 0.000 0.284 244 I C -2.034 174.032 176.117 -0.084 0.000 1.140 244 I CA -1.805 59.315 61.300 -0.300 0.000 1.420 244 I CB 0.014 37.829 38.000 -0.309 0.000 1.387 244 I HN -0.210 nan 8.210 nan 0.000 0.553 245 P HA 0.035 nan 4.420 nan 0.000 0.261 245 P C 0.821 178.145 177.300 0.040 0.000 1.203 245 P CA 0.729 63.828 63.100 -0.001 0.000 0.767 245 P CB 0.547 32.248 31.700 0.001 0.000 0.785 246 G N 3.027 111.862 108.800 0.058 0.000 2.284 246 G HA2 -0.360 3.605 3.960 0.008 0.000 0.216 246 G HA3 -0.360 3.605 3.960 0.008 0.000 0.216 246 G C 0.876 175.817 174.900 0.068 0.000 1.009 246 G CA 0.077 45.208 45.100 0.052 0.000 0.625 246 G HN 0.466 nan 8.290 nan 0.000 0.501 247 F N 3.106 123.028 119.950 -0.047 0.000 2.126 247 F HA -0.094 4.438 4.527 0.008 0.000 0.299 247 F C 2.897 178.675 175.800 -0.037 0.000 1.096 247 F CA 2.611 60.583 58.000 -0.047 0.000 1.255 247 F CB -0.158 38.799 39.000 -0.072 0.000 0.997 247 F HN 0.391 nan 8.300 nan 0.000 0.479 248 R N -0.043 120.533 120.500 0.126 0.000 2.127 248 R HA -0.172 4.173 4.340 0.008 0.000 0.238 248 R C 1.230 177.498 176.300 -0.054 0.000 1.134 248 R CA 1.918 58.043 56.100 0.041 0.000 0.975 248 R CB -1.152 29.184 30.300 0.059 0.000 0.865 248 R HN 0.196 nan 8.270 nan 0.000 0.447 249 D N 0.864 121.232 120.400 -0.052 0.000 2.378 249 D HA 0.068 4.713 4.640 0.008 0.000 0.227 249 D C 0.524 176.760 176.300 -0.106 0.000 1.012 249 D CA 0.518 54.481 54.000 -0.061 0.000 0.905 249 D CB 0.026 40.805 40.800 -0.034 0.000 0.895 249 D HN 0.258 nan 8.370 nan 0.000 0.532 250 L N 0.853 121.960 121.223 -0.194 0.000 2.421 250 L HA 0.167 4.512 4.340 0.008 0.000 0.263 250 L C 1.256 178.005 176.870 -0.201 0.000 1.122 250 L CA -0.626 54.073 54.840 -0.235 0.000 0.804 250 L CB 0.874 42.684 42.059 -0.415 0.000 1.150 250 L HN -0.040 nan 8.230 nan 0.000 0.457 251 T N -2.097 112.364 114.554 -0.154 0.000 2.795 251 T HA -0.041 4.314 4.350 0.008 0.000 0.314 251 T C 1.234 175.854 174.700 -0.133 0.000 1.069 251 T CA -0.003 62.028 62.100 -0.115 0.000 1.071 251 T CB 1.145 69.963 68.868 -0.082 0.000 0.988 251 T HN 0.672 nan 8.240 nan 0.000 0.543 252 S N 0.618 116.265 115.700 -0.089 0.000 2.370 252 S HA -0.170 4.305 4.470 0.008 0.000 0.226 252 S C 1.511 176.072 174.600 -0.066 0.000 1.033 252 S CA 1.757 59.915 58.200 -0.071 0.000 1.011 252 S CB -0.911 62.264 63.200 -0.041 0.000 0.852 252 S HN 0.769 nan 8.310 nan 0.000 0.457 253 D N 1.161 121.526 120.400 -0.059 0.000 2.144 253 D HA -0.048 4.597 4.640 0.008 0.000 0.199 253 D C 1.629 177.897 176.300 -0.054 0.000 0.984 253 D CA 1.133 55.106 54.000 -0.045 0.000 0.834 253 D CB -0.529 40.249 40.800 -0.037 0.000 0.955 253 D HN 0.430 nan 8.370 nan 0.000 0.465 254 D N 0.175 120.524 120.400 -0.085 0.000 2.183 254 D HA -0.061 4.584 4.640 0.008 0.000 0.203 254 D C 2.012 178.237 176.300 -0.126 0.000 0.969 254 D CA 0.483 54.424 54.000 -0.098 0.000 0.842 254 D CB -0.065 40.662 40.800 -0.122 0.000 0.957 254 D HN 0.309 nan 8.370 nan 0.000 0.484 255 Q N -0.121 119.566 119.800 -0.188 0.000 2.119 255 Q HA -0.084 4.261 4.340 0.008 0.000 0.201 255 Q C 2.081 178.109 176.000 0.047 0.000 0.972 255 Q CA 0.613 56.316 55.803 -0.167 0.000 0.847 255 Q CB 0.241 28.852 28.738 -0.210 0.000 0.903 255 Q HN 0.277 nan 8.270 nan 0.000 0.433 256 I N -0.045 120.529 120.570 0.007 0.000 2.202 256 I HA -0.201 3.974 4.170 0.008 0.000 0.242 256 I C 2.281 178.412 176.117 0.023 0.000 1.091 256 I CA 1.098 62.410 61.300 0.020 0.000 1.368 256 I CB -0.994 37.005 38.000 -0.003 0.000 1.058 256 I HN 0.066 nan 8.210 nan 0.000 0.410 257 V N 1.159 121.079 119.914 0.011 0.000 2.343 257 V HA -0.242 3.883 4.120 0.008 0.000 0.247 257 V C 2.611 178.727 176.094 0.037 0.000 1.051 257 V CA 1.401 63.710 62.300 0.016 0.000 1.036 257 V CB -0.535 31.291 31.823 0.005 0.000 0.654 257 V HN 0.328 nan 8.190 nan 0.000 0.451 258 L N -1.127 120.130 121.223 0.056 0.000 2.093 258 L HA -0.161 4.184 4.340 0.008 0.000 0.208 258 L C 2.388 179.324 176.870 0.109 0.000 1.085 258 L CA 1.064 55.961 54.840 0.097 0.000 0.755 258 L CB -0.449 41.704 42.059 0.156 0.000 0.904 258 L HN 0.311 nan 8.230 nan 0.000 0.435 259 L N -0.197 121.097 121.223 0.118 0.000 2.131 259 L HA -0.127 4.218 4.340 0.008 0.000 0.206 259 L C 2.479 179.364 176.870 0.026 0.000 1.087 259 L CA 1.573 56.459 54.840 0.077 0.000 0.767 259 L CB -0.630 41.478 42.059 0.082 0.000 0.917 259 L HN 0.117 nan 8.230 nan 0.000 0.441 260 K N -0.874 119.537 120.400 0.018 0.000 2.148 260 K HA -0.120 4.205 4.320 0.008 0.000 0.204 260 K C 2.065 178.692 176.600 0.045 0.000 1.050 260 K CA 1.490 57.778 56.287 0.000 0.000 0.942 260 K CB 0.125 32.624 32.500 -0.001 0.000 0.724 260 K HN 0.468 nan 8.250 nan 0.000 0.446 261 S N -0.634 115.094 115.700 0.046 0.000 2.478 261 S HA -0.046 4.429 4.470 0.008 0.000 0.222 261 S C 1.797 176.423 174.600 0.043 0.000 1.008 261 S CA 0.788 59.018 58.200 0.049 0.000 0.928 261 S CB 0.280 63.502 63.200 0.037 0.000 0.781 261 S HN 0.302 nan 8.310 nan 0.000 0.518 262 S N 1.167 116.892 115.700 0.042 0.000 2.503 262 S HA 0.496 4.971 4.470 0.008 0.000 0.215 262 S C 1.932 176.544 174.600 0.020 0.000 1.003 262 S CA 0.238 58.454 58.200 0.027 0.000 0.910 262 S CB -0.261 62.962 63.200 0.039 0.000 0.790 262 S HN 0.603 nan 8.310 nan 0.000 0.514 263 A N 2.552 125.394 122.820 0.037 0.000 1.859 263 A HA -0.062 4.263 4.320 0.008 0.000 0.217 263 A C 2.109 179.715 177.584 0.036 0.000 1.198 263 A CA 1.867 53.922 52.037 0.030 0.000 0.629 263 A CB -1.043 17.957 19.000 0.000 0.000 0.830 263 A HN 0.539 nan 8.150 nan 0.000 0.446 264 I N 0.072 120.679 120.570 0.063 0.000 2.394 264 I HA -0.174 4.001 4.170 0.008 0.000 0.251 264 I C 2.161 178.188 176.117 -0.149 0.000 1.136 264 I CA 1.656 62.888 61.300 -0.114 0.000 1.425 264 I CB -0.406 37.323 38.000 -0.451 0.000 1.079 264 I HN 0.478 nan 8.210 nan 0.000 0.425 265 E N -0.527 119.610 120.200 -0.105 0.000 2.047 265 E HA -0.169 4.186 4.350 0.008 0.000 0.191 265 E C 2.231 178.793 176.600 -0.063 0.000 0.987 265 E CA 1.674 58.007 56.400 -0.113 0.000 0.799 265 E CB -0.143 29.505 29.700 -0.086 0.000 0.752 265 E HN 0.356 nan 8.360 nan 0.000 0.449 266 V N 1.368 121.261 119.914 -0.036 0.000 2.515 266 V HA -0.218 3.907 4.120 0.008 0.000 0.250 266 V C 2.208 178.301 176.094 -0.002 0.000 1.058 266 V CA 1.227 63.510 62.300 -0.029 0.000 1.064 266 V CB -0.381 31.423 31.823 -0.031 0.000 0.675 266 V HN 0.253 nan 8.190 nan 0.000 0.461 267 I N -0.531 120.037 120.570 -0.004 0.000 2.208 267 I HA -0.317 3.858 4.170 0.008 0.000 0.245 267 I C 2.526 178.670 176.117 0.046 0.000 1.097 267 I CA 1.915 63.225 61.300 0.016 0.000 1.363 267 I CB -0.216 37.762 38.000 -0.036 0.000 1.051 267 I HN 0.273 nan 8.210 nan 0.000 0.413 268 M N -0.217 119.388 119.600 0.008 0.000 2.086 268 M HA -0.228 4.257 4.480 0.008 0.000 0.261 268 M C 2.339 178.798 176.300 0.264 0.000 1.067 268 M CA 1.859 57.216 55.300 0.094 0.000 1.116 268 M CB -0.380 32.187 32.600 -0.056 0.000 1.348 268 M HN 0.222 nan 8.290 nan 0.000 0.407 269 L N 0.104 121.447 121.223 0.201 0.000 1.994 269 L HA -0.229 4.116 4.340 0.008 0.000 0.208 269 L C 2.805 179.812 176.870 0.229 0.000 1.071 269 L CA 1.563 56.535 54.840 0.220 0.000 0.745 269 L CB -0.704 41.390 42.059 0.057 0.000 0.892 269 L HN 0.379 nan 8.230 nan 0.000 0.431 270 R N 0.001 120.608 120.500 0.178 0.000 2.189 270 R HA -0.108 4.237 4.340 0.008 0.000 0.223 270 R C 2.174 178.747 176.300 0.454 0.000 1.092 270 R CA 1.466 57.738 56.100 0.287 0.000 0.989 270 R CB -0.680 29.799 30.300 0.300 0.000 0.876 270 R HN 0.402 nan 8.270 nan 0.000 0.457 271 S N 0.538 116.496 115.700 0.430 0.000 2.447 271 S HA -0.148 4.327 4.470 0.008 0.000 0.233 271 S C 1.718 176.712 174.600 0.658 0.000 1.006 271 S CA 0.912 59.444 58.200 0.555 0.000 0.957 271 S CB -0.608 62.844 63.200 0.420 0.000 0.773 271 S HN 0.523 nan 8.310 nan 0.000 0.507 272 N N 1.283 120.264 118.700 0.469 0.000 2.272 272 N HA -0.214 4.531 4.740 0.008 0.000 0.185 272 N C 1.963 177.640 175.510 0.279 0.000 1.014 272 N CA 1.202 54.450 53.050 0.331 0.000 0.870 272 N CB -0.220 38.376 38.487 0.182 0.000 0.975 272 N HN 0.718 nan 8.380 nan 0.000 0.433 273 Q N 0.378 120.320 119.800 0.237 0.000 2.167 273 Q HA -0.096 4.249 4.340 0.008 0.000 0.202 273 Q C 1.808 177.977 176.000 0.282 0.000 0.970 273 Q CA 1.709 57.580 55.803 0.114 0.000 0.855 273 Q CB 0.054 28.730 28.738 -0.104 0.000 0.911 273 Q HN 0.398 nan 8.270 nan 0.000 0.438 274 S N -1.166 114.812 115.700 0.463 0.000 2.517 274 S HA 0.064 4.539 4.470 0.008 0.000 0.214 274 S C 0.338 175.126 174.600 0.314 0.000 0.991 274 S CA -0.707 57.744 58.200 0.417 0.000 0.906 274 S CB -0.116 63.356 63.200 0.454 0.000 0.789 274 S HN 0.342 nan 8.310 nan 0.000 0.513 275 F N 3.335 123.392 119.950 0.178 0.000 2.538 275 F HA 0.478 5.009 4.527 0.007 0.000 0.371 275 F C 0.302 176.040 175.800 -0.104 0.000 1.087 275 F CA 0.396 58.305 58.000 -0.152 0.000 1.250 275 F CB 0.998 39.784 39.000 -0.358 0.000 1.110 275 F HN 0.076 nan 8.300 nan 0.000 0.570 276 T N 7.216 121.206 114.554 -0.940 0.000 2.848 276 T HA 0.306 4.661 4.350 0.008 0.000 0.285 276 T C 0.784 174.996 174.700 -0.813 0.000 0.995 276 T CA -0.799 60.940 62.100 -0.602 0.000 0.970 276 T CB 1.092 69.764 68.868 -0.327 0.000 0.976 276 T HN 0.768 nan 8.240 nan 0.000 0.441 277 M N 2.372 121.748 119.600 -0.374 0.000 2.562 277 M HA 0.035 4.520 4.480 0.008 0.000 0.257 277 M C 1.185 177.380 176.300 -0.175 0.000 1.099 277 M CA 0.569 55.747 55.300 -0.203 0.000 1.099 277 M CB -0.197 32.393 32.600 -0.016 0.000 1.427 277 M HN 0.620 nan 8.290 nan 0.000 0.489 278 D N 2.121 122.411 120.400 -0.183 0.000 2.127 278 D HA -0.187 4.458 4.640 0.008 0.000 0.190 278 D C 0.906 177.129 176.300 -0.128 0.000 1.000 278 D CA 1.772 55.694 54.000 -0.129 0.000 0.839 278 D CB -0.273 40.454 40.800 -0.121 0.000 0.955 278 D HN 0.549 nan 8.370 nan 0.000 0.446 279 D N -1.655 118.638 120.400 -0.179 0.000 2.620 279 D HA 0.064 4.709 4.640 0.008 0.000 0.260 279 D C 0.015 176.211 176.300 -0.173 0.000 1.367 279 D CA -0.312 53.606 54.000 -0.137 0.000 0.805 279 D CB -0.015 40.723 40.800 -0.104 0.000 1.096 279 D HN -0.138 nan 8.370 nan 0.000 0.488 280 M N 0.618 120.041 119.600 -0.294 0.000 2.350 280 M HA -0.170 4.315 4.480 0.008 0.000 0.190 280 M C -0.660 175.447 176.300 -0.322 0.000 0.710 280 M CA 0.698 55.820 55.300 -0.297 0.000 0.495 280 M CB -2.883 29.706 32.600 -0.018 0.000 1.136 280 M HN 0.493 nan 8.290 nan 0.000 0.901 281 S N -1.717 113.618 115.700 -0.608 0.000 2.618 281 S HA 0.770 5.245 4.470 0.008 0.000 0.277 281 S C -0.841 173.559 174.600 -0.333 0.000 1.138 281 S CA -0.966 57.071 58.200 -0.270 0.000 0.844 281 S CB 2.093 65.256 63.200 -0.061 0.000 1.127 281 S HN 0.468 nan 8.310 nan 0.000 0.474 282 W N 2.062 123.457 121.300 0.158 0.000 2.357 282 W HA 0.288 4.953 4.660 0.009 0.000 0.317 282 W C -0.387 176.169 176.519 0.061 0.000 1.101 282 W CA -0.225 57.252 57.345 0.220 0.000 1.380 282 W CB 0.920 30.640 29.460 0.434 0.000 1.266 282 W HN 0.750 nan 8.180 nan 0.000 0.419 283 D N 3.154 123.621 120.400 0.113 0.000 2.467 283 D HA 0.167 4.811 4.640 0.008 0.000 0.220 283 D C -0.124 176.090 176.300 -0.144 0.000 1.103 283 D CA -0.313 53.660 54.000 -0.045 0.000 0.886 283 D CB 0.338 41.096 40.800 -0.071 0.000 1.025 283 D HN 0.117 nan 8.370 nan 0.000 0.514 284 C N 3.170 122.275 119.300 -0.325 0.000 2.365 284 C HA 0.585 5.050 4.460 0.008 0.000 0.386 284 C C 1.688 176.389 174.990 -0.483 0.000 1.357 284 C CA 0.039 58.525 59.018 -0.887 0.000 1.747 284 C CB -1.076 25.977 27.740 -1.145 0.000 2.487 284 C HN 0.880 nan 8.230 nan 0.000 0.585 285 G N 1.348 110.055 108.800 -0.154 0.000 2.234 285 G HA2 -0.186 3.778 3.960 0.008 0.000 0.235 285 G HA3 -0.186 3.778 3.960 0.008 0.000 0.235 285 G C 0.163 175.044 174.900 -0.031 0.000 0.997 285 G CA 0.473 45.576 45.100 0.006 0.000 0.623 285 G HN 1.154 nan 8.290 nan 0.000 0.514 286 S N -1.609 114.039 115.700 -0.086 0.000 2.567 286 S HA 0.615 5.090 4.470 0.008 0.000 0.270 286 S C 0.165 174.644 174.600 -0.202 0.000 1.152 286 S CA 0.527 58.650 58.200 -0.128 0.000 0.835 286 S CB 1.775 64.891 63.200 -0.140 0.000 1.115 286 S HN 0.386 nan 8.310 nan 0.000 0.459 287 Q N 0.708 120.391 119.800 -0.194 0.000 2.170 287 Q HA -0.046 4.299 4.340 0.008 0.000 0.203 287 Q C 1.058 176.903 176.000 -0.259 0.000 0.976 287 Q CA 2.223 57.912 55.803 -0.189 0.000 0.858 287 Q CB -0.436 28.219 28.738 -0.138 0.000 0.907 287 Q HN 0.770 nan 8.270 nan 0.000 0.433 288 D N -0.995 119.176 120.400 -0.381 0.000 2.123 288 D HA -0.164 4.481 4.640 0.008 0.000 0.196 288 D C 0.099 176.110 176.300 -0.482 0.000 0.992 288 D CA 1.201 54.890 54.000 -0.519 0.000 0.833 288 D CB -0.009 40.275 40.800 -0.861 0.000 0.954 288 D HN 0.453 nan 8.370 nan 0.000 0.455 289 Y N -0.268 119.903 120.300 -0.216 0.000 2.839 289 Y HA 0.311 4.867 4.550 0.010 0.000 0.361 289 Y C 0.262 175.713 175.900 -0.748 0.000 1.008 289 Y CA -0.774 57.103 58.100 -0.370 0.000 1.534 289 Y CB 0.386 38.809 38.460 -0.061 0.000 1.395 289 Y HN -0.325 nan 8.280 nan 0.000 0.534 290 K N 1.308 121.322 120.400 -0.643 0.000 2.535 290 K HA 0.394 4.719 4.320 0.008 0.000 0.253 290 K C -1.819 174.561 176.600 -0.367 0.000 0.953 290 K CA -0.518 55.495 56.287 -0.457 0.000 0.863 290 K CB 0.795 33.167 32.500 -0.214 0.000 1.111 290 K HN 0.179 nan 8.250 nan 0.000 0.431 291 Y N 2.977 123.427 120.300 0.249 0.000 2.328 291 Y HA 0.255 4.809 4.550 0.007 0.000 0.337 291 Y C 0.129 176.238 175.900 0.349 0.000 0.966 291 Y CA -1.018 57.257 58.100 0.292 0.000 1.136 291 Y CB 1.086 39.743 38.460 0.329 0.000 1.170 291 Y HN 0.669 nan 8.280 nan 0.000 0.470 292 D N -0.063 120.557 120.400 0.366 0.000 2.616 292 D HA 0.254 4.899 4.640 0.008 0.000 0.260 292 D C 0.779 177.263 176.300 0.307 0.000 1.158 292 D CA -0.821 53.350 54.000 0.285 0.000 1.085 292 D CB 0.445 41.331 40.800 0.143 0.000 1.222 292 D HN 0.222 nan 8.370 nan 0.000 0.626 293 V N -0.447 119.606 119.914 0.232 0.000 2.392 293 V HA -0.228 3.897 4.120 0.008 0.000 0.249 293 V C 2.194 178.394 176.094 0.178 0.000 1.059 293 V CA 2.380 64.811 62.300 0.217 0.000 1.051 293 V CB -1.238 30.677 31.823 0.153 0.000 0.658 293 V HN 0.684 nan 8.190 nan 0.000 0.455 294 T N -0.288 114.354 114.554 0.147 0.000 2.812 294 T HA -0.146 4.208 4.350 0.008 0.000 0.264 294 T C 1.658 176.438 174.700 0.133 0.000 1.042 294 T CA 1.562 63.733 62.100 0.118 0.000 1.140 294 T CB -0.357 68.565 68.868 0.091 0.000 0.870 294 T HN 0.491 nan 8.240 nan 0.000 0.445 295 D N 1.088 121.590 120.400 0.169 0.000 2.084 295 D HA -0.057 4.588 4.640 0.008 0.000 0.194 295 D C 2.196 178.602 176.300 0.176 0.000 0.990 295 D CA 0.773 54.886 54.000 0.189 0.000 0.826 295 D CB -0.616 40.352 40.800 0.280 0.000 0.971 295 D HN 0.178 nan 8.370 nan 0.000 0.453 296 V N 0.509 120.546 119.914 0.205 0.000 2.913 296 V HA -0.113 4.012 4.120 0.008 0.000 0.260 296 V C 2.158 178.332 176.094 0.133 0.000 1.098 296 V CA 1.268 63.661 62.300 0.155 0.000 1.121 296 V CB -0.170 31.788 31.823 0.226 0.000 0.714 296 V HN 0.129 nan 8.190 nan 0.000 0.487 297 S N -0.751 115.032 115.700 0.138 0.000 2.631 297 S HA 0.098 4.573 4.470 0.008 0.000 0.217 297 S C 1.122 175.778 174.600 0.094 0.000 0.958 297 S CA 0.010 58.280 58.200 0.116 0.000 0.920 297 S CB -0.214 63.051 63.200 0.107 0.000 0.776 297 S HN 0.586 nan 8.310 nan 0.000 0.517 298 K N 1.248 121.704 120.400 0.094 0.000 2.965 298 K HA 0.406 4.731 4.320 0.008 0.000 0.216 298 K C 0.057 176.699 176.600 0.070 0.000 1.164 298 K CA -0.027 56.305 56.287 0.074 0.000 1.153 298 K CB 0.782 33.328 32.500 0.075 0.000 1.045 298 K HN 0.201 nan 8.250 nan 0.000 0.460 299 A N -0.028 122.839 122.820 0.077 0.000 2.569 299 A HA 0.431 4.756 4.320 0.008 0.000 0.284 299 A C 0.945 178.563 177.584 0.056 0.000 0.948 299 A CA 0.147 52.231 52.037 0.078 0.000 1.007 299 A CB 0.238 19.299 19.000 0.102 0.000 1.232 299 A HN 0.418 nan 8.150 nan 0.000 0.530 300 G N -0.421 108.382 108.800 0.005 0.000 2.176 300 G HA2 -0.218 3.747 3.960 0.008 0.000 0.253 300 G HA3 -0.218 3.747 3.960 0.008 0.000 0.253 300 G C 0.058 174.833 174.900 -0.208 0.000 0.979 300 G CA 0.388 45.425 45.100 -0.105 0.000 0.641 300 G HN 0.691 nan 8.290 nan 0.000 0.530 301 H N 1.009 120.080 119.070 0.002 0.000 2.479 301 H HA 0.580 5.141 4.556 0.008 0.000 0.335 301 H C 0.780 176.117 175.328 0.015 0.000 1.142 301 H CA 0.593 56.642 56.048 0.002 0.000 1.234 301 H CB 1.675 31.446 29.762 0.015 0.000 1.503 301 H HN 0.430 nan 8.280 nan 0.000 0.510 302 T N -0.765 113.866 114.554 0.129 0.000 2.897 302 T HA 0.125 4.480 4.350 0.008 0.000 0.278 302 T C 1.252 176.005 174.700 0.088 0.000 0.981 302 T CA -0.848 61.300 62.100 0.079 0.000 0.973 302 T CB 1.052 69.945 68.868 0.041 0.000 1.092 302 T HN 0.239 nan 8.240 nan 0.000 0.543 303 L N 0.496 121.760 121.223 0.069 0.000 2.362 303 L HA 0.123 4.467 4.340 0.008 0.000 0.219 303 L C 2.515 179.421 176.870 0.060 0.000 1.134 303 L CA 1.507 56.389 54.840 0.069 0.000 0.807 303 L CB -1.282 40.812 42.059 0.058 0.000 0.927 303 L HN 0.933 nan 8.230 nan 0.000 0.447 304 E N -0.857 119.373 120.200 0.050 0.000 2.160 304 E HA -0.250 4.105 4.350 0.008 0.000 0.195 304 E C 1.971 178.597 176.600 0.044 0.000 0.991 304 E CA 1.461 57.885 56.400 0.040 0.000 0.810 304 E CB -0.165 29.553 29.700 0.030 0.000 0.742 304 E HN 0.404 nan 8.360 nan 0.000 0.466 305 L N -0.529 120.730 121.223 0.060 0.000 2.200 305 L HA 0.215 4.559 4.340 0.008 0.000 0.200 305 L C 2.007 178.912 176.870 0.058 0.000 1.072 305 L CA 1.088 55.958 54.840 0.049 0.000 0.787 305 L CB -0.262 41.828 42.059 0.052 0.000 0.957 305 L HN 0.175 nan 8.230 nan 0.000 0.459 306 I N -0.231 120.390 120.570 0.086 0.000 2.315 306 I HA -0.199 3.976 4.170 0.008 0.000 0.248 306 I C 2.507 178.699 176.117 0.126 0.000 1.117 306 I CA 1.118 62.493 61.300 0.125 0.000 1.404 306 I CB -0.390 37.698 38.000 0.146 0.000 1.071 306 I HN 0.409 nan 8.210 nan 0.000 0.419 307 E N 1.763 122.019 120.200 0.093 0.000 2.028 307 E HA -0.169 4.186 4.350 0.008 0.000 0.191 307 E C -0.557 176.086 176.600 0.072 0.000 0.988 307 E CA 1.529 57.977 56.400 0.080 0.000 0.799 307 E CB -1.032 28.705 29.700 0.061 0.000 0.755 307 E HN 0.286 nan 8.360 nan 0.000 0.447 308 P HA -0.097 nan 4.420 nan 0.000 0.225 308 P C 1.829 179.182 177.300 0.088 0.000 1.156 308 P CA 0.615 63.752 63.100 0.061 0.000 0.787 308 P CB -0.137 31.587 31.700 0.039 0.000 0.802 309 L N -0.056 121.221 121.223 0.091 0.000 2.017 309 L HA -0.103 4.242 4.340 0.008 0.000 0.208 309 L C 2.363 179.325 176.870 0.154 0.000 1.073 309 L CA 1.753 56.675 54.840 0.138 0.000 0.745 309 L CB -1.313 40.840 42.059 0.157 0.000 0.894 309 L HN -0.196 nan 8.230 nan 0.000 0.432 310 I N -0.570 120.058 120.570 0.097 0.000 2.252 310 I HA -0.266 3.909 4.170 0.008 0.000 0.245 310 I C 2.472 178.525 176.117 -0.106 0.000 1.102 310 I CA 1.239 62.503 61.300 -0.060 0.000 1.385 310 I CB -0.362 37.662 38.000 0.040 0.000 1.064 310 I HN 0.247 nan 8.210 nan 0.000 0.414 311 K N 1.285 121.687 120.400 0.003 0.000 2.063 311 K HA -0.251 4.074 4.320 0.008 0.000 0.208 311 K C 2.006 178.598 176.600 -0.015 0.000 1.048 311 K CA 1.761 58.050 56.287 0.002 0.000 0.928 311 K CB -0.641 31.883 32.500 0.040 0.000 0.713 311 K HN 0.229 nan 8.250 nan 0.000 0.442 312 F N 1.185 121.068 119.950 -0.111 0.000 2.102 312 F HA -0.216 4.316 4.527 0.007 0.000 0.298 312 F C 1.980 177.668 175.800 -0.188 0.000 1.105 312 F CA 1.574 59.508 58.000 -0.110 0.000 1.239 312 F CB -0.262 38.696 39.000 -0.071 0.000 0.991 312 F HN 0.091 nan 8.300 nan 0.000 0.474 313 Q N 0.362 119.960 119.800 -0.336 0.000 2.096 313 Q HA -0.146 4.198 4.340 0.008 0.000 0.204 313 Q C 2.573 178.181 176.000 -0.652 0.000 0.982 313 Q CA 1.811 57.167 55.803 -0.744 0.000 0.850 313 Q CB -1.118 26.622 28.738 -1.663 0.000 0.901 313 Q HN 0.424 nan 8.270 nan 0.000 0.422 314 V N 0.362 120.007 119.914 -0.449 0.000 2.295 314 V HA -0.184 3.940 4.120 0.008 0.000 0.246 314 V C 2.333 178.340 176.094 -0.146 0.000 1.049 314 V CA 1.995 64.216 62.300 -0.133 0.000 1.024 314 V CB -1.249 30.555 31.823 -0.031 0.000 0.648 314 V HN 0.449 nan 8.190 nan 0.000 0.447 315 G N -0.412 108.268 108.800 -0.201 0.000 2.432 315 G HA2 -0.218 3.747 3.960 0.008 0.000 0.219 315 G HA3 -0.218 3.747 3.960 0.008 0.000 0.219 315 G C 1.553 176.304 174.900 -0.247 0.000 1.135 315 G CA 1.032 46.022 45.100 -0.184 0.000 0.767 315 G HN 0.433 nan 8.290 nan 0.000 0.550 316 L N 0.317 121.296 121.223 -0.407 0.000 2.095 316 L HA 0.277 4.622 4.340 0.008 0.000 0.204 316 L C 2.543 179.306 176.870 -0.179 0.000 1.080 316 L CA 1.844 56.459 54.840 -0.376 0.000 0.759 316 L CB -0.499 41.201 42.059 -0.599 0.000 0.914 316 L HN 0.091 nan 8.230 nan 0.000 0.439 317 K N 0.287 120.606 120.400 -0.134 0.000 2.063 317 K HA -0.162 4.163 4.320 0.008 0.000 0.208 317 K C 2.009 178.601 176.600 -0.014 0.000 1.048 317 K CA 1.659 57.933 56.287 -0.022 0.000 0.928 317 K CB -0.149 32.393 32.500 0.071 0.000 0.713 317 K HN 0.297 nan 8.250 nan 0.000 0.442 318 K N 0.146 120.528 120.400 -0.030 0.000 2.360 318 K HA -0.047 4.278 4.320 0.008 0.000 0.201 318 K C 1.671 178.265 176.600 -0.009 0.000 1.046 318 K CA 0.771 57.051 56.287 -0.012 0.000 0.945 318 K CB -0.065 32.424 32.500 -0.019 0.000 0.750 318 K HN 0.182 nan 8.250 nan 0.000 0.464 319 L N 0.558 121.762 121.223 -0.031 0.000 2.465 319 L HA -0.068 4.277 4.340 0.008 0.000 0.224 319 L C -0.258 176.629 176.870 0.028 0.000 1.145 319 L CA 0.308 55.133 54.840 -0.024 0.000 0.834 319 L CB -0.763 41.261 42.059 -0.058 0.000 0.944 319 L HN 0.319 nan 8.230 nan 0.000 0.451 320 N N 0.675 119.401 118.700 0.044 0.000 2.699 320 N HA -0.197 4.548 4.740 0.008 0.000 0.256 320 N C -0.415 175.188 175.510 0.155 0.000 0.993 320 N CA 0.098 53.202 53.050 0.090 0.000 0.759 320 N CB -1.076 37.476 38.487 0.108 0.000 0.906 320 N HN 0.255 nan 8.380 nan 0.000 0.541 321 L N 0.662 121.956 121.223 0.118 0.000 2.485 321 L HA 0.056 4.401 4.340 0.008 0.000 0.275 321 L C 1.317 178.340 176.870 0.256 0.000 1.207 321 L CA 0.017 54.956 54.840 0.165 0.000 0.855 321 L CB 0.265 42.394 42.059 0.118 0.000 1.114 321 L HN 0.387 nan 8.230 nan 0.000 0.485 322 H N 1.385 120.584 119.070 0.216 0.000 2.852 322 H HA -0.073 4.487 4.556 0.008 0.000 0.362 322 H C 0.723 176.093 175.328 0.069 0.000 1.122 322 H CA -0.253 55.875 56.048 0.134 0.000 1.419 322 H CB 1.128 31.029 29.762 0.231 0.000 1.401 322 H HN 0.659 nan 8.280 nan 0.000 0.609 323 E N 1.983 122.274 120.200 0.151 0.000 2.118 323 E HA -0.239 4.116 4.350 0.008 0.000 0.195 323 E C 1.232 177.858 176.600 0.044 0.000 0.992 323 E CA 1.380 57.828 56.400 0.080 0.000 0.804 323 E CB 0.190 29.939 29.700 0.081 0.000 0.741 323 E HN 0.616 nan 8.360 nan 0.000 0.458 324 E N 0.653 120.838 120.200 -0.024 0.000 2.085 324 E HA -0.215 4.140 4.350 0.008 0.000 0.194 324 E C 1.873 178.337 176.600 -0.228 0.000 0.994 324 E CA 1.726 57.985 56.400 -0.235 0.000 0.801 324 E CB -0.043 29.258 29.700 -0.666 0.000 0.743 324 E HN 0.381 nan 8.360 nan 0.000 0.453 325 E N -0.955 119.182 120.200 -0.105 0.000 2.152 325 E HA -0.171 4.184 4.350 0.008 0.000 0.192 325 E C 1.886 178.497 176.600 0.019 0.000 0.983 325 E CA 0.949 57.342 56.400 -0.013 0.000 0.818 325 E CB -0.106 29.655 29.700 0.101 0.000 0.758 325 E HN 0.343 nan 8.360 nan 0.000 0.467 326 H N 0.590 119.616 119.070 -0.073 0.000 2.321 326 H HA -0.114 4.447 4.556 0.007 0.000 0.300 326 H C 2.002 177.221 175.328 -0.182 0.000 1.087 326 H CA 2.058 58.031 56.048 -0.125 0.000 1.319 326 H CB -0.059 29.608 29.762 -0.159 0.000 1.379 326 H HN 0.108 nan 8.280 nan 0.000 0.501 327 V N -1.299 118.499 119.914 -0.192 0.000 2.591 327 V HA -0.073 4.052 4.120 0.008 0.000 0.249 327 V C 2.469 178.557 176.094 -0.009 0.000 1.053 327 V CA 1.398 63.579 62.300 -0.198 0.000 1.068 327 V CB -0.845 30.953 31.823 -0.041 0.000 0.689 327 V HN 0.347 nan 8.190 nan 0.000 0.462 328 L N -0.624 120.578 121.223 -0.034 0.000 2.046 328 L HA -0.096 4.249 4.340 0.008 0.000 0.208 328 L C 2.567 179.442 176.870 0.009 0.000 1.077 328 L CA 1.616 56.457 54.840 0.002 0.000 0.747 328 L CB -0.492 41.560 42.059 -0.012 0.000 0.896 328 L HN 0.369 nan 8.230 nan 0.000 0.432 329 L N -0.569 120.630 121.223 -0.040 0.000 2.056 329 L HA -0.201 4.144 4.340 0.008 0.000 0.207 329 L C 2.440 179.278 176.870 -0.053 0.000 1.078 329 L CA 1.745 56.559 54.840 -0.043 0.000 0.749 329 L CB -0.329 41.690 42.059 -0.066 0.000 0.901 329 L HN 0.169 nan 8.230 nan 0.000 0.433 330 M N -1.367 118.154 119.600 -0.131 0.000 2.117 330 M HA -0.186 4.299 4.480 0.008 0.000 0.262 330 M C 2.245 178.609 176.300 0.107 0.000 1.065 330 M CA 1.765 57.000 55.300 -0.108 0.000 1.114 330 M CB -0.526 31.840 32.600 -0.391 0.000 1.361 330 M HN 0.425 nan 8.290 nan 0.000 0.408 331 A N 0.539 123.484 122.820 0.208 0.000 1.898 331 A HA -0.101 4.224 4.320 0.008 0.000 0.216 331 A C 2.032 179.665 177.584 0.082 0.000 1.181 331 A CA 1.250 53.389 52.037 0.169 0.000 0.620 331 A CB -0.808 18.238 19.000 0.076 0.000 0.819 331 A HN 0.433 nan 8.150 nan 0.000 0.442 332 I N -0.635 119.974 120.570 0.064 0.000 2.208 332 I HA -0.326 3.849 4.170 0.008 0.000 0.245 332 I C 2.718 178.865 176.117 0.051 0.000 1.097 332 I CA 1.370 62.705 61.300 0.058 0.000 1.363 332 I CB -0.442 37.592 38.000 0.057 0.000 1.051 332 I HN 0.579 nan 8.210 nan 0.000 0.413 333 C N 1.250 120.573 119.300 0.038 0.000 2.413 333 C HA -0.160 4.305 4.460 0.008 0.000 0.277 333 C C 2.709 177.727 174.990 0.046 0.000 1.265 333 C CA 0.855 59.890 59.018 0.029 0.000 1.752 333 C CB -0.911 26.835 27.740 0.010 0.000 1.998 333 C HN 0.414 nan 8.230 nan 0.000 0.489 334 I N 0.768 121.378 120.570 0.066 0.000 2.286 334 I HA -0.068 4.107 4.170 0.008 0.000 0.245 334 I C 1.093 177.285 176.117 0.124 0.000 1.104 334 I CA 1.132 62.484 61.300 0.087 0.000 1.397 334 I CB -0.202 37.840 38.000 0.072 0.000 1.072 334 I HN 0.083 nan 8.210 nan 0.000 0.417 335 V N 1.839 121.825 119.914 0.119 0.000 2.056 335 V HA 0.127 4.252 4.120 0.008 0.000 0.267 335 V C 0.011 176.151 176.094 0.077 0.000 1.535 335 V CA 0.011 62.386 62.300 0.125 0.000 1.475 335 V CB -0.694 31.206 31.823 0.128 0.000 1.441 335 V HN 0.146 nan 8.190 nan 0.000 0.500 336 S N 4.529 120.267 115.700 0.064 0.000 2.429 336 S HA 0.366 4.841 4.470 0.008 0.000 0.302 336 S C -1.519 173.101 174.600 0.033 0.000 1.115 336 S CA -0.938 57.288 58.200 0.043 0.000 1.095 336 S CB 1.817 65.037 63.200 0.034 0.000 0.987 336 S HN 0.367 nan 8.310 nan 0.000 0.474 337 P HA -0.131 nan 4.420 nan 0.000 0.221 337 P C 0.783 178.090 177.300 0.013 0.000 1.145 337 P CA 1.019 64.129 63.100 0.017 0.000 0.795 337 P CB 0.050 31.760 31.700 0.017 0.000 0.775 338 D N -2.509 117.899 120.400 0.015 0.000 2.369 338 D HA -0.004 4.641 4.640 0.008 0.000 0.211 338 D C 0.399 176.706 176.300 0.011 0.000 1.077 338 D CA -0.031 53.975 54.000 0.011 0.000 0.842 338 D CB -0.144 40.662 40.800 0.010 0.000 0.947 338 D HN -0.033 nan 8.370 nan 0.000 0.509 339 R N 1.732 122.241 120.500 0.014 0.000 2.623 339 R HA 0.219 4.564 4.340 0.008 0.000 0.271 339 R C -2.264 174.043 176.300 0.012 0.000 1.043 339 R CA -1.522 54.587 56.100 0.015 0.000 1.083 339 R CB -0.797 29.516 30.300 0.022 0.000 0.974 339 R HN 0.095 nan 8.270 nan 0.000 0.436 340 P HA 0.029 nan 4.420 nan 0.000 0.264 340 P C 0.695 178.000 177.300 0.009 0.000 1.193 340 P CA 0.848 63.955 63.100 0.011 0.000 0.763 340 P CB 0.471 32.180 31.700 0.014 0.000 0.810 341 G N 1.392 110.195 108.800 0.005 0.000 2.195 341 G HA2 -0.227 3.738 3.960 0.008 0.000 0.246 341 G HA3 -0.227 3.738 3.960 0.008 0.000 0.246 341 G C 0.141 175.038 174.900 -0.004 0.000 0.984 341 G CA -0.175 44.925 45.100 0.001 0.000 0.633 341 G HN 0.531 nan 8.290 nan 0.000 0.525 342 V N 2.134 122.046 119.914 -0.003 0.000 2.599 342 V HA 0.138 4.263 4.120 0.008 0.000 0.300 342 V C 1.568 177.654 176.094 -0.013 0.000 1.034 342 V CA 0.713 63.007 62.300 -0.010 0.000 1.115 342 V CB 1.474 33.293 31.823 -0.006 0.000 0.934 342 V HN 0.384 nan 8.190 nan 0.000 0.485 343 Q N 2.376 122.164 119.800 -0.021 0.000 2.042 343 Q HA 0.021 4.366 4.340 0.008 0.000 0.194 343 Q C 1.013 177.001 176.000 -0.021 0.000 0.978 343 Q CA 0.812 56.603 55.803 -0.021 0.000 0.828 343 Q CB -0.118 28.605 28.738 -0.025 0.000 0.901 343 Q HN 0.828 nan 8.270 nan 0.000 0.461 344 D N 0.690 121.073 120.400 -0.029 0.000 2.631 344 D HA 0.276 4.920 4.640 0.008 0.000 0.227 344 D C 0.643 176.929 176.300 -0.024 0.000 1.146 344 D CA -0.024 53.960 54.000 -0.027 0.000 1.009 344 D CB 0.361 41.140 40.800 -0.035 0.000 1.057 344 D HN 0.160 nan 8.370 nan 0.000 0.509 345 A N 3.501 126.312 122.820 -0.015 0.000 1.908 345 A HA -0.213 4.112 4.320 0.008 0.000 0.218 345 A C 2.141 179.722 177.584 -0.005 0.000 1.181 345 A CA 1.124 53.156 52.037 -0.008 0.000 0.627 345 A CB -0.170 18.828 19.000 -0.003 0.000 0.818 345 A HN 0.362 nan 8.150 nan 0.000 0.445 346 K N -0.507 119.889 120.400 -0.006 0.000 2.103 346 K HA -0.090 4.235 4.320 0.008 0.000 0.207 346 K C 1.945 178.542 176.600 -0.005 0.000 1.048 346 K CA 1.009 57.294 56.287 -0.003 0.000 0.930 346 K CB -0.584 31.914 32.500 -0.004 0.000 0.716 346 K HN 0.478 nan 8.250 nan 0.000 0.444 347 L N 1.423 122.639 121.223 -0.012 0.000 2.044 347 L HA -0.120 4.225 4.340 0.008 0.000 0.205 347 L C 2.266 179.128 176.870 -0.013 0.000 1.075 347 L CA 1.268 56.098 54.840 -0.016 0.000 0.747 347 L CB -0.621 41.421 42.059 -0.028 0.000 0.903 347 L HN -0.111 nan 8.230 nan 0.000 0.435 348 V N 0.414 120.318 119.914 -0.016 0.000 2.324 348 V HA -0.334 3.791 4.120 0.008 0.000 0.250 348 V C 2.593 178.696 176.094 0.014 0.000 1.060 348 V CA 2.166 64.463 62.300 -0.004 0.000 1.042 348 V CB -0.638 31.182 31.823 -0.004 0.000 0.650 348 V HN 0.527 nan 8.190 nan 0.000 0.450 349 E N -0.036 120.171 120.200 0.012 0.000 2.106 349 E HA -0.190 4.165 4.350 0.008 0.000 0.192 349 E C 2.250 178.863 176.600 0.021 0.000 0.984 349 E CA 1.159 57.571 56.400 0.019 0.000 0.806 349 E CB -0.220 29.489 29.700 0.016 0.000 0.750 349 E HN 0.583 nan 8.360 nan 0.000 0.458 350 A N 1.002 123.830 122.820 0.013 0.000 1.902 350 A HA -0.170 4.154 4.320 0.008 0.000 0.217 350 A C 2.125 179.721 177.584 0.020 0.000 1.181 350 A CA 1.351 53.397 52.037 0.014 0.000 0.623 350 A CB -0.612 18.392 19.000 0.007 0.000 0.818 350 A HN 0.320 nan 8.150 nan 0.000 0.443 351 I N -0.809 119.774 120.570 0.022 0.000 2.226 351 I HA -0.299 3.876 4.170 0.008 0.000 0.245 351 I C 2.810 178.952 176.117 0.041 0.000 1.100 351 I CA 1.801 63.120 61.300 0.032 0.000 1.374 351 I CB -0.387 37.636 38.000 0.039 0.000 1.057 351 I HN 0.494 nan 8.210 nan 0.000 0.413 352 Q N 0.736 120.563 119.800 0.044 0.000 2.079 352 Q HA -0.231 4.114 4.340 0.008 0.000 0.200 352 Q C 1.683 177.715 176.000 0.053 0.000 0.974 352 Q CA 1.620 57.454 55.803 0.053 0.000 0.840 352 Q CB 0.078 28.848 28.738 0.054 0.000 0.898 352 Q HN 0.439 nan 8.270 nan 0.000 0.430 353 D N 0.086 120.512 120.400 0.043 0.000 2.144 353 D HA -0.138 4.507 4.640 0.008 0.000 0.199 353 D C 1.899 178.218 176.300 0.032 0.000 0.984 353 D CA 1.002 55.025 54.000 0.039 0.000 0.834 353 D CB -0.017 40.800 40.800 0.027 0.000 0.955 353 D HN 0.217 nan 8.370 nan 0.000 0.465 354 R N -0.081 120.438 120.500 0.031 0.000 2.092 354 R HA 0.030 4.375 4.340 0.008 0.000 0.231 354 R C 2.493 178.814 176.300 0.034 0.000 1.119 354 R CA 0.558 56.675 56.100 0.029 0.000 0.970 354 R CB -0.201 30.117 30.300 0.030 0.000 0.864 354 R HN 0.199 nan 8.270 nan 0.000 0.440 355 L N -0.360 120.887 121.223 0.040 0.000 2.056 355 L HA -0.127 4.218 4.340 0.008 0.000 0.207 355 L C 2.322 179.229 176.870 0.062 0.000 1.078 355 L CA 1.071 55.937 54.840 0.044 0.000 0.749 355 L CB -0.383 41.703 42.059 0.045 0.000 0.901 355 L HN 0.135 nan 8.230 nan 0.000 0.433 356 S N -0.055 115.691 115.700 0.076 0.000 2.368 356 S HA -0.124 4.351 4.470 0.008 0.000 0.225 356 S C 1.765 176.366 174.600 0.002 0.000 1.030 356 S CA 1.166 59.429 58.200 0.105 0.000 0.999 356 S CB -0.246 63.034 63.200 0.133 0.000 0.844 356 S HN 0.434 nan 8.310 nan 0.000 0.459 357 N N 0.884 119.577 118.700 -0.011 0.000 2.270 357 N HA -0.020 4.724 4.740 0.008 0.000 0.181 357 N C 1.675 177.179 175.510 -0.010 0.000 1.016 357 N CA 1.094 54.118 53.050 -0.043 0.000 0.870 357 N CB -0.643 37.831 38.487 -0.021 0.000 0.979 357 N HN 0.340 nan 8.380 nan 0.000 0.431 358 T N 1.743 116.313 114.554 0.026 0.000 2.777 358 T HA -0.091 4.264 4.350 0.008 0.000 0.266 358 T C 1.966 176.721 174.700 0.092 0.000 1.040 358 T CA 0.555 62.691 62.100 0.059 0.000 1.141 358 T CB -0.248 68.652 68.868 0.053 0.000 0.868 358 T HN 0.094 nan 8.240 nan 0.000 0.444 359 L N 1.354 122.626 121.223 0.082 0.000 2.017 359 L HA -0.065 4.280 4.340 0.008 0.000 0.208 359 L C 2.390 179.332 176.870 0.120 0.000 1.073 359 L CA 1.747 56.668 54.840 0.135 0.000 0.745 359 L CB -0.863 41.308 42.059 0.188 0.000 0.894 359 L HN 0.239 nan 8.230 nan 0.000 0.432 360 Q N -1.138 118.626 119.800 -0.061 0.000 2.084 360 Q HA -0.171 4.174 4.340 0.008 0.000 0.202 360 Q C 1.974 177.945 176.000 -0.048 0.000 0.978 360 Q CA 2.135 57.826 55.803 -0.186 0.000 0.844 360 Q CB -0.435 28.030 28.738 -0.456 0.000 0.898 360 Q HN 0.550 nan 8.270 nan 0.000 0.426 361 T N 0.387 114.937 114.554 -0.007 0.000 2.777 361 T HA -0.184 4.171 4.350 0.008 0.000 0.266 361 T C 1.491 176.231 174.700 0.066 0.000 1.040 361 T CA 1.190 63.302 62.100 0.021 0.000 1.141 361 T CB -0.446 68.441 68.868 0.031 0.000 0.868 361 T HN 0.354 nan 8.240 nan 0.000 0.444 362 Y N 1.777 122.093 120.300 0.027 0.000 2.128 362 Y HA -0.137 4.419 4.550 0.009 0.000 0.284 362 Y C 2.040 177.989 175.900 0.082 0.000 1.154 362 Y CA 1.093 59.231 58.100 0.065 0.000 1.149 362 Y CB -0.452 38.059 38.460 0.084 0.000 0.976 362 Y HN 0.154 nan 8.280 nan 0.000 0.505 363 I N -0.039 120.626 120.570 0.159 0.000 2.208 363 I HA -0.355 3.819 4.170 0.008 0.000 0.245 363 I C 2.388 178.498 176.117 -0.010 0.000 1.097 363 I CA 1.216 62.562 61.300 0.077 0.000 1.363 363 I CB -0.446 37.599 38.000 0.076 0.000 1.051 363 I HN 0.247 nan 8.210 nan 0.000 0.413 364 R N 0.440 120.928 120.500 -0.019 0.000 2.080 364 R HA -0.146 4.199 4.340 0.008 0.000 0.236 364 R C 2.284 178.555 176.300 -0.048 0.000 1.137 364 R CA 1.728 57.812 56.100 -0.025 0.000 0.943 364 R CB -1.242 29.044 30.300 -0.024 0.000 0.846 364 R HN 0.415 nan 8.270 nan 0.000 0.431 365 C N 0.010 119.255 119.300 -0.091 0.000 2.485 365 C HA 0.173 4.638 4.460 0.008 0.000 0.277 365 C C 2.094 176.989 174.990 -0.160 0.000 1.376 365 C CA 0.037 58.993 59.018 -0.103 0.000 1.759 365 C CB -0.263 27.426 27.740 -0.084 0.000 1.970 365 C HN 0.372 nan 8.230 nan 0.000 0.509 366 R N -0.942 119.374 120.500 -0.307 0.000 2.487 366 R HA 0.178 4.523 4.340 0.008 0.000 0.272 366 R C -0.186 176.038 176.300 -0.127 0.000 0.928 366 R CA 0.062 55.953 56.100 -0.349 0.000 1.077 366 R CB -0.325 29.451 30.300 -0.873 0.000 1.265 366 R HN 0.576 nan 8.270 nan 0.000 0.537 367 H N 3.040 122.016 119.070 -0.157 0.000 2.638 367 H HA 0.279 4.840 4.556 0.008 0.000 0.303 367 H C -2.177 173.139 175.328 -0.021 0.000 1.034 367 H CA -1.823 54.188 56.048 -0.061 0.000 1.225 367 H CB 1.515 31.169 29.762 -0.180 0.000 1.394 367 H HN -0.121 nan 8.280 nan 0.000 0.477 368 P HA 0.092 nan 4.420 nan 0.000 0.271 368 P C -2.788 174.601 177.300 0.150 0.000 1.218 368 P CA -1.457 61.703 63.100 0.101 0.000 0.780 368 P CB 0.879 32.612 31.700 0.054 0.000 0.901 369 P HA 0.203 nan 4.420 nan 0.000 0.276 369 P C -1.642 175.702 177.300 0.073 0.000 1.244 369 P CA -1.386 61.767 63.100 0.088 0.000 0.801 369 P CB -0.351 31.383 31.700 0.056 0.000 1.006 370 P HA 0.029 nan 4.420 nan 0.000 0.245 370 P C 1.592 178.956 177.300 0.106 0.000 1.206 370 P CA 0.581 63.720 63.100 0.065 0.000 0.781 370 P CB -0.455 31.257 31.700 0.020 0.000 0.994 371 G N 1.642 110.520 108.800 0.131 0.000 2.499 371 G HA2 -0.265 3.699 3.960 0.008 0.000 0.221 371 G HA3 -0.265 3.699 3.960 0.008 0.000 0.221 371 G C 1.534 176.431 174.900 -0.006 0.000 1.109 371 G CA 1.215 46.406 45.100 0.150 0.000 0.749 371 G HN 0.503 nan 8.290 nan 0.000 0.568 372 S N -0.785 114.933 115.700 0.029 0.000 2.548 372 S HA 0.085 4.560 4.470 0.008 0.000 0.215 372 S C 0.893 175.475 174.600 -0.030 0.000 0.976 372 S CA -0.274 57.857 58.200 -0.115 0.000 0.908 372 S CB -0.132 63.077 63.200 0.016 0.000 0.781 372 S HN 0.478 nan 8.310 nan 0.000 0.519 373 H N 3.107 122.147 119.070 -0.051 0.000 3.138 373 H HA 0.197 4.758 4.556 0.008 0.000 0.275 373 H C 0.595 175.904 175.328 -0.032 0.000 0.997 373 H CA 0.911 56.943 56.048 -0.027 0.000 1.460 373 H CB -0.482 29.273 29.762 -0.013 0.000 1.524 373 H HN 0.349 nan 8.280 nan 0.000 0.532 374 Q N 2.427 122.001 119.800 -0.376 0.000 2.489 374 Q HA -0.247 4.098 4.340 0.008 0.000 0.259 374 Q C 0.997 176.893 176.000 -0.172 0.000 0.934 374 Q CA 0.735 56.334 55.803 -0.341 0.000 1.131 374 Q CB -1.315 27.085 28.738 -0.564 0.000 1.472 374 Q HN 0.642 nan 8.270 nan 0.000 0.560 375 L N -0.433 120.714 121.223 -0.127 0.000 2.093 375 L HA -0.134 4.211 4.340 0.008 0.000 0.208 375 L C 1.935 178.773 176.870 -0.053 0.000 1.085 375 L CA 2.423 57.188 54.840 -0.125 0.000 0.755 375 L CB -0.490 41.435 42.059 -0.223 0.000 0.904 375 L HN 0.427 nan 8.230 nan 0.000 0.435 376 Y N 0.166 120.405 120.300 -0.101 0.000 2.181 376 Y HA -0.199 4.355 4.550 0.008 0.000 0.288 376 Y C 2.369 178.236 175.900 -0.055 0.000 1.146 376 Y CA 1.731 59.794 58.100 -0.060 0.000 1.164 376 Y CB -0.573 37.864 38.460 -0.038 0.000 0.982 376 Y HN 0.232 nan 8.280 nan 0.000 0.515 377 A N 0.334 123.108 122.820 -0.077 0.000 1.933 377 A HA -0.178 4.147 4.320 0.008 0.000 0.218 377 A C 2.212 179.689 177.584 -0.178 0.000 1.175 377 A CA 1.854 53.804 52.037 -0.145 0.000 0.628 377 A CB -0.509 18.457 19.000 -0.055 0.000 0.814 377 A HN 0.525 nan 8.150 nan 0.000 0.444 378 K N -0.944 119.366 120.400 -0.149 0.000 2.103 378 K HA -0.003 4.322 4.320 0.008 0.000 0.204 378 K C 2.012 178.530 176.600 -0.137 0.000 1.052 378 K CA 1.489 57.700 56.287 -0.126 0.000 0.945 378 K CB -0.246 32.188 32.500 -0.110 0.000 0.722 378 K HN 0.523 nan 8.250 nan 0.000 0.443 379 M N 0.430 119.925 119.600 -0.176 0.000 2.200 379 M HA -0.089 4.396 4.480 0.008 0.000 0.265 379 M C 1.842 178.032 176.300 -0.183 0.000 1.066 379 M CA 1.047 56.252 55.300 -0.157 0.000 1.127 379 M CB -0.115 32.399 32.600 -0.143 0.000 1.379 379 M HN 0.031 nan 8.290 nan 0.000 0.420 380 I N 0.395 120.772 120.570 -0.322 0.000 2.493 380 I HA -0.202 3.973 4.170 0.008 0.000 0.254 380 I C 2.394 178.425 176.117 -0.144 0.000 1.160 380 I CA 1.372 62.498 61.300 -0.290 0.000 1.445 380 I CB -1.271 36.450 38.000 -0.465 0.000 1.086 380 I HN 0.351 nan 8.210 nan 0.000 0.433 381 Q N 1.490 121.219 119.800 -0.118 0.000 2.172 381 Q HA -0.135 4.210 4.340 0.008 0.000 0.200 381 Q C 1.965 177.970 176.000 0.009 0.000 0.964 381 Q CA 1.449 57.221 55.803 -0.052 0.000 0.855 381 Q CB 0.010 28.718 28.738 -0.051 0.000 0.918 381 Q HN 0.181 nan 8.270 nan 0.000 0.444 382 K N 0.111 120.528 120.400 0.028 0.000 2.211 382 K HA -0.029 4.296 4.320 0.008 0.000 0.203 382 K C 1.949 178.659 176.600 0.185 0.000 1.050 382 K CA 0.717 57.117 56.287 0.187 0.000 0.945 382 K CB -0.249 32.333 32.500 0.138 0.000 0.732 382 K HN 0.335 nan 8.250 nan 0.000 0.451 383 L N 0.369 121.624 121.223 0.054 0.000 2.141 383 L HA -0.124 4.221 4.340 0.008 0.000 0.209 383 L C 2.468 179.334 176.870 -0.007 0.000 1.094 383 L CA 1.019 55.867 54.840 0.013 0.000 0.763 383 L CB -0.552 41.496 42.059 -0.019 0.000 0.908 383 L HN 0.084 nan 8.230 nan 0.000 0.437 384 A N -0.095 122.724 122.820 -0.003 0.000 1.897 384 A HA -0.193 4.132 4.320 0.008 0.000 0.215 384 A C 1.879 179.455 177.584 -0.013 0.000 1.181 384 A CA 1.637 53.668 52.037 -0.010 0.000 0.620 384 A CB -0.430 18.566 19.000 -0.008 0.000 0.821 384 A HN 0.311 nan 8.150 nan 0.000 0.443 385 D N 0.294 120.708 120.400 0.022 0.000 2.133 385 D HA -0.154 4.491 4.640 0.008 0.000 0.195 385 D C 1.854 178.064 176.300 -0.151 0.000 0.997 385 D CA 1.085 55.090 54.000 0.009 0.000 0.840 385 D CB -0.384 40.537 40.800 0.201 0.000 0.947 385 D HN 0.451 nan 8.370 nan 0.000 0.452 386 L N 0.410 121.513 121.223 -0.200 0.000 2.141 386 L HA -0.123 4.222 4.340 0.008 0.000 0.209 386 L C 2.507 179.269 176.870 -0.180 0.000 1.094 386 L CA 0.726 55.378 54.840 -0.313 0.000 0.763 386 L CB -0.139 41.777 42.059 -0.238 0.000 0.908 386 L HN -0.059 nan 8.230 nan 0.000 0.437 387 R N -0.480 119.959 120.500 -0.102 0.000 2.083 387 R HA -0.161 4.184 4.340 0.008 0.000 0.237 387 R C 2.510 178.771 176.300 -0.065 0.000 1.137 387 R CA 1.702 57.763 56.100 -0.065 0.000 0.951 387 R CB -1.275 29.002 30.300 -0.038 0.000 0.851 387 R HN 0.286 nan 8.270 nan 0.000 0.434 388 S N 0.750 116.410 115.700 -0.066 0.000 2.370 388 S HA -0.069 4.406 4.470 0.008 0.000 0.226 388 S C 2.103 176.661 174.600 -0.069 0.000 1.033 388 S CA 0.970 59.138 58.200 -0.053 0.000 1.011 388 S CB -0.149 63.026 63.200 -0.041 0.000 0.852 388 S HN 0.250 nan 8.310 nan 0.000 0.457 389 L N 1.678 122.827 121.223 -0.124 0.000 2.093 389 L HA -0.075 4.270 4.340 0.008 0.000 0.208 389 L C 2.709 179.520 176.870 -0.099 0.000 1.085 389 L CA 1.265 56.021 54.840 -0.139 0.000 0.755 389 L CB -0.682 41.215 42.059 -0.270 0.000 0.904 389 L HN 0.385 nan 8.230 nan 0.000 0.435 390 N N 0.394 119.033 118.700 -0.102 0.000 2.106 390 N HA -0.235 4.510 4.740 0.008 0.000 0.188 390 N C 1.773 177.282 175.510 -0.001 0.000 1.029 390 N CA 1.528 54.542 53.050 -0.060 0.000 0.848 390 N CB 0.005 38.456 38.487 -0.060 0.000 1.007 390 N HN 0.306 nan 8.380 nan 0.000 0.423 391 E N 0.042 120.234 120.200 -0.014 0.000 2.058 391 E HA -0.247 4.108 4.350 0.008 0.000 0.194 391 E C 1.547 178.148 176.600 0.002 0.000 0.997 391 E CA 1.374 57.772 56.400 -0.003 0.000 0.801 391 E CB -0.086 29.608 29.700 -0.010 0.000 0.746 391 E HN 0.352 nan 8.360 nan 0.000 0.450 392 E N 0.130 120.330 120.200 0.000 0.000 2.077 392 E HA -0.221 4.134 4.350 0.008 0.000 0.193 392 E C 1.984 178.598 176.600 0.023 0.000 0.989 392 E CA 1.507 57.912 56.400 0.008 0.000 0.800 392 E CB -0.414 29.290 29.700 0.007 0.000 0.746 392 E HN 0.385 nan 8.360 nan 0.000 0.452 393 H N -0.449 118.581 119.070 -0.066 0.000 2.353 393 H HA -0.079 4.482 4.556 0.008 0.000 0.300 393 H C 2.052 177.367 175.328 -0.023 0.000 1.090 393 H CA 1.744 57.742 56.048 -0.084 0.000 1.327 393 H CB -0.202 29.418 29.762 -0.237 0.000 1.383 393 H HN 0.257 nan 8.280 nan 0.000 0.508 394 S N 0.110 115.762 115.700 -0.079 0.000 2.359 394 S HA -0.153 4.322 4.470 0.008 0.000 0.224 394 S C 2.218 176.796 174.600 -0.037 0.000 1.035 394 S CA 1.559 59.720 58.200 -0.065 0.000 1.018 394 S CB -0.160 63.049 63.200 0.015 0.000 0.876 394 S HN 0.445 nan 8.310 nan 0.000 0.448 395 K N 0.283 120.666 120.400 -0.029 0.000 2.020 395 K HA -0.132 4.193 4.320 0.008 0.000 0.212 395 K C 2.471 179.043 176.600 -0.048 0.000 1.050 395 K CA 1.843 58.114 56.287 -0.026 0.000 0.929 395 K CB -0.219 32.268 32.500 -0.021 0.000 0.714 395 K HN 0.526 nan 8.250 nan 0.000 0.443 396 Q N -0.979 118.790 119.800 -0.052 0.000 2.297 396 Q HA -0.173 4.172 4.340 0.008 0.000 0.204 396 Q C 1.828 177.732 176.000 -0.161 0.000 0.962 396 Q CA 1.014 56.770 55.803 -0.078 0.000 0.879 396 Q CB -0.085 28.682 28.738 0.050 0.000 0.947 396 Q HN 0.404 nan 8.270 nan 0.000 0.462 397 Y N 1.651 121.784 120.300 -0.278 0.000 2.163 397 Y HA -0.172 4.383 4.550 0.008 0.000 0.288 397 Y C 2.237 178.060 175.900 -0.128 0.000 1.136 397 Y CA 1.451 59.393 58.100 -0.263 0.000 1.147 397 Y CB 0.046 38.279 38.460 -0.378 0.000 0.987 397 Y HN -0.115 nan 8.280 nan 0.000 0.509 398 R N -0.299 120.172 120.500 -0.049 0.000 2.083 398 R HA -0.177 4.168 4.340 0.008 0.000 0.237 398 R C 2.470 178.704 176.300 -0.110 0.000 1.137 398 R CA 1.615 57.683 56.100 -0.054 0.000 0.951 398 R CB -0.524 29.787 30.300 0.018 0.000 0.851 398 R HN 0.303 nan 8.270 nan 0.000 0.434 399 S N 0.988 116.611 115.700 -0.128 0.000 2.398 399 S HA -0.168 4.307 4.470 0.008 0.000 0.220 399 S C 1.840 176.369 174.600 -0.118 0.000 1.038 399 S CA 1.342 59.467 58.200 -0.126 0.000 1.080 399 S CB -0.338 62.781 63.200 -0.135 0.000 1.039 399 S HN 0.095 nan 8.310 nan 0.000 0.419 400 L N 2.156 123.251 121.223 -0.215 0.000 2.127 400 L HA -0.088 4.257 4.340 0.008 0.000 0.211 400 L C 2.666 179.402 176.870 -0.222 0.000 1.089 400 L CA 1.879 56.586 54.840 -0.223 0.000 0.757 400 L CB -1.703 40.166 42.059 -0.318 0.000 0.899 400 L HN 0.524 nan 8.230 nan 0.000 0.434 401 S N -1.613 113.875 115.700 -0.353 0.000 2.474 401 S HA -0.186 4.289 4.470 0.008 0.000 0.235 401 S C 1.979 176.505 174.600 -0.124 0.000 0.997 401 S CA 0.477 58.463 58.200 -0.356 0.000 0.949 401 S CB -0.929 61.910 63.200 -0.602 0.000 0.766 401 S HN 0.373 nan 8.310 nan 0.000 0.517 402 F N 1.674 121.513 119.950 -0.186 0.000 2.661 402 F HA 0.294 4.826 4.527 0.008 0.000 0.298 402 F C 1.290 177.033 175.800 -0.095 0.000 1.137 402 F CA 0.210 58.141 58.000 -0.115 0.000 1.454 402 F CB 0.071 39.012 39.000 -0.097 0.000 1.103 402 F HN 0.268 nan 8.300 nan 0.000 0.577 403 Q N 0.914 120.710 119.800 -0.007 0.000 2.430 403 Q HA 0.208 4.552 4.340 0.008 0.000 0.245 403 Q C -1.904 174.040 176.000 -0.093 0.000 1.021 403 Q CA -2.077 53.693 55.803 -0.054 0.000 0.867 403 Q CB 1.388 30.116 28.738 -0.017 0.000 1.210 403 Q HN -0.023 nan 8.270 nan 0.000 0.487 404 P HA -0.243 nan 4.420 nan 0.000 0.217 404 P C -0.014 177.248 177.300 -0.064 0.000 1.148 404 P CA 1.462 64.504 63.100 -0.096 0.000 0.834 404 P CB 0.322 31.961 31.700 -0.101 0.000 0.783 405 E N -1.016 119.151 120.200 -0.054 0.000 2.160 405 E HA -0.196 4.158 4.350 0.008 0.000 0.195 405 E C 1.657 178.236 176.600 -0.035 0.000 0.991 405 E CA 1.170 57.547 56.400 -0.037 0.000 0.810 405 E CB -0.529 29.153 29.700 -0.030 0.000 0.742 405 E HN 0.333 nan 8.360 nan 0.000 0.466 406 N N -0.172 118.499 118.700 -0.049 0.000 2.220 406 N HA -0.018 4.727 4.740 0.008 0.000 0.182 406 N C 1.692 177.174 175.510 -0.048 0.000 1.023 406 N CA 0.783 53.802 53.050 -0.053 0.000 0.856 406 N CB -0.250 38.188 38.487 -0.082 0.000 0.997 406 N HN -0.090 nan 8.380 nan 0.000 0.429 407 S N 0.380 116.042 115.700 -0.063 0.000 2.420 407 S HA -0.059 4.416 4.470 0.008 0.000 0.237 407 S C 1.776 176.370 174.600 -0.011 0.000 1.023 407 S CA 0.868 59.044 58.200 -0.040 0.000 0.991 407 S CB -0.200 62.966 63.200 -0.056 0.000 0.792 407 S HN 0.315 nan 8.310 nan 0.000 0.488 408 M N 0.388 119.977 119.600 -0.019 0.000 2.374 408 M HA -0.036 4.449 4.480 0.008 0.000 0.264 408 M C 1.346 177.646 176.300 0.000 0.000 1.067 408 M CA 0.994 56.289 55.300 -0.009 0.000 1.103 408 M CB -0.002 32.590 32.600 -0.014 0.000 1.402 408 M HN 0.018 nan 8.290 nan 0.000 0.444 409 K N 0.167 120.568 120.400 0.002 0.000 2.400 409 K HA 0.221 4.546 4.320 0.008 0.000 0.194 409 K C 0.894 177.502 176.600 0.014 0.000 1.033 409 K CA 0.341 56.633 56.287 0.008 0.000 1.021 409 K CB -0.096 32.409 32.500 0.008 0.000 0.808 409 K HN 0.348 nan 8.250 nan 0.000 0.505 410 L N 0.514 121.753 121.223 0.027 0.000 2.777 410 L HA 0.180 4.525 4.340 0.008 0.000 0.195 410 L C 1.055 177.937 176.870 0.020 0.000 1.190 410 L CA -0.429 54.438 54.840 0.045 0.000 0.933 410 L CB 0.024 42.148 42.059 0.108 0.000 1.758 410 L HN 0.023 nan 8.230 nan 0.000 0.515 411 T N -4.676 109.888 114.554 0.018 0.000 2.930 411 T HA 0.393 4.748 4.350 0.008 0.000 0.290 411 T C -2.286 172.412 174.700 -0.003 0.000 1.052 411 T CA -1.854 60.242 62.100 -0.007 0.000 1.017 411 T CB 1.904 70.749 68.868 -0.038 0.000 1.137 411 T HN 0.182 nan 8.240 nan 0.000 0.511 412 P HA -0.026 nan 4.420 nan 0.000 0.216 412 P C 1.651 178.928 177.300 -0.039 0.000 1.150 412 P CA 0.297 63.388 63.100 -0.014 0.000 0.837 412 P CB 0.001 31.692 31.700 -0.015 0.000 0.786 413 L N -0.545 120.640 121.223 -0.063 0.000 2.027 413 L HA -0.117 4.228 4.340 0.008 0.000 0.206 413 L C 2.181 178.944 176.870 -0.177 0.000 1.074 413 L CA 1.809 56.582 54.840 -0.111 0.000 0.745 413 L CB -1.202 40.786 42.059 -0.117 0.000 0.898 413 L HN -0.203 nan 8.230 nan 0.000 0.433 414 V N -0.231 119.593 119.914 -0.149 0.000 2.332 414 V HA -0.323 3.802 4.120 0.008 0.000 0.248 414 V C 2.596 178.636 176.094 -0.091 0.000 1.055 414 V CA 2.081 64.274 62.300 -0.178 0.000 1.038 414 V CB -0.584 31.260 31.823 0.035 0.000 0.651 414 V HN 0.443 nan 8.190 nan 0.000 0.450 415 L N -0.325 120.916 121.223 0.029 0.000 2.046 415 L HA -0.199 4.146 4.340 0.008 0.000 0.208 415 L C 2.615 179.500 176.870 0.025 0.000 1.077 415 L CA 1.963 56.871 54.840 0.112 0.000 0.747 415 L CB -0.544 41.573 42.059 0.097 0.000 0.896 415 L HN 0.438 nan 8.230 nan 0.000 0.432 416 E N -0.040 120.130 120.200 -0.050 0.000 2.107 416 E HA -0.160 4.195 4.350 0.008 0.000 0.191 416 E C 2.181 178.709 176.600 -0.121 0.000 0.982 416 E CA 1.067 57.428 56.400 -0.064 0.000 0.809 416 E CB 0.280 29.939 29.700 -0.068 0.000 0.756 416 E HN 0.269 nan 8.360 nan 0.000 0.459 417 V N 0.055 119.813 119.914 -0.260 0.000 2.407 417 V HA -0.124 4.001 4.120 0.008 0.000 0.245 417 V C 1.620 177.516 176.094 -0.330 0.000 1.041 417 V CA 1.314 63.387 62.300 -0.379 0.000 1.040 417 V CB -0.316 31.107 31.823 -0.668 0.000 0.671 417 V HN 0.284 nan 8.190 nan 0.000 0.455 418 F N 0.180 119.983 119.950 -0.246 0.000 2.727 418 F HA 0.531 5.064 4.527 0.010 0.000 0.302 418 F C 1.080 176.632 175.800 -0.412 0.000 1.097 418 F CA 0.466 58.172 58.000 -0.490 0.000 1.330 418 F CB 0.634 39.015 39.000 -1.032 0.000 1.084 418 F HN 0.301 nan 8.300 nan 0.000 0.578 419 G N 1.268 110.084 108.800 0.026 0.000 2.801 419 G HA2 -0.015 3.950 3.960 0.008 0.000 0.648 419 G HA3 -0.015 3.950 3.960 0.008 0.000 0.648 419 G C -1.980 173.049 174.900 0.217 0.000 1.415 419 G CA -1.043 44.150 45.100 0.156 0.000 0.887 419 G HN 0.143 nan 8.290 nan 0.000 0.627 420 N N 0.000 118.778 118.700 0.130 0.000 1.763 420 N HA 0.000 4.745 4.740 0.008 0.000 0.220 420 N CA 0.000 53.110 53.050 0.101 0.000 0.885 420 N CB 0.000 38.522 38.487 0.058 0.000 1.341 420 N HN 0.000 nan 8.380 nan 0.000 0.667