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 1xwi_1_A DATA FIRST_RESID 123 DATA SEQUENCE AIVIERPNVK WSDVAGLEGA KEALKEAVIL PIKFPHLFTG KRTPWRGILL DATA SEQUENCE FGPPGTGKSY LAKAVATEAN NSTFFSISSS DLVSKWLGES EKLVKNLFQL DATA SEQUENCE ARENKPSIIF IDEIDSLCGS RSENESEAAR RIKTEFLVQM QGVGVDNDGI DATA SEQUENCE LVLGATNIPW VLDSAIRRRF EKRIYIPLPE PHARAAMFKL HLGTTQNSLT DATA SEQUENCE EADFRELGRK TDGYSGADIS IIVRDALMQP VRKVQSATHF KKVRGPSRAD DATA SEQUENCE PNHLVDDLLT PCSPGDPGAI EMTWMDVPGD KLLEPVVSMS DMLRSLSNTK DATA SEQUENCE PTVNEHDLLK LKKFTEDFGQ EG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 123 A C 0.000 177.631 177.584 0.078 0.000 1.274 123 A CA 0.000 52.067 52.037 0.051 0.000 0.836 123 A CB 0.000 19.023 19.000 0.039 0.000 0.831 124 I N 1.719 122.337 120.570 0.080 0.000 2.534 124 I HA 0.468 4.638 4.170 0.000 0.000 0.288 124 I C -1.130 175.045 176.117 0.096 0.000 1.077 124 I CA -1.033 60.327 61.300 0.100 0.000 1.051 124 I CB 2.292 40.364 38.000 0.120 0.000 1.234 124 I HN 0.102 nan 8.210 nan 0.000 0.425 125 V N 7.169 127.139 119.914 0.093 0.000 2.498 125 V HA 0.398 4.518 4.120 0.000 0.000 0.279 125 V C 0.098 176.188 176.094 -0.006 0.000 1.048 125 V CA -0.254 62.084 62.300 0.062 0.000 0.967 125 V CB 1.261 33.140 31.823 0.093 0.000 0.988 125 V HN 0.424 nan 8.190 nan 0.000 0.473 126 I N 4.394 124.913 120.570 -0.085 0.000 2.406 126 I HA 0.580 4.750 4.170 0.000 0.000 0.290 126 I C -0.128 175.876 176.117 -0.188 0.000 0.999 126 I CA -0.284 60.835 61.300 -0.302 0.000 1.124 126 I CB 1.848 39.675 38.000 -0.287 0.000 1.289 126 I HN 0.639 nan 8.210 nan 0.000 0.441 127 E N 4.415 124.503 120.200 -0.188 0.000 2.392 127 E HA 0.581 4.931 4.350 0.000 0.000 0.269 127 E C -1.038 175.504 176.600 -0.096 0.000 0.924 127 E CA -1.006 55.348 56.400 -0.077 0.000 0.784 127 E CB 2.368 32.086 29.700 0.029 0.000 1.292 127 E HN 0.369 nan 8.360 nan 0.000 0.447 128 R N 1.766 122.213 120.500 -0.087 0.000 2.585 128 R HA 0.322 4.663 4.340 0.000 0.000 0.278 128 R C -2.505 173.730 176.300 -0.109 0.000 1.663 128 R CA -1.466 54.583 56.100 -0.084 0.000 1.592 128 R CB 0.807 31.063 30.300 -0.073 0.000 1.200 128 R HN 0.216 nan 8.270 nan 0.000 0.611 129 P HA 0.077 nan 4.420 nan 0.000 0.269 129 P C -0.298 176.885 177.300 -0.196 0.000 1.209 129 P CA -0.270 62.698 63.100 -0.220 0.000 0.776 129 P CB 0.740 32.218 31.700 -0.370 0.000 0.876 130 N N 1.182 119.774 118.700 -0.180 0.000 2.467 130 N HA 0.114 4.855 4.740 0.000 0.000 0.278 130 N C -1.170 174.223 175.510 -0.195 0.000 1.306 130 N CA -0.156 52.792 53.050 -0.169 0.000 0.905 130 N CB 0.001 38.418 38.487 -0.117 0.000 1.236 130 N HN -0.002 nan 8.380 nan 0.000 0.509 131 V N 1.526 121.272 119.914 -0.281 0.000 2.439 131 V HA 0.185 4.305 4.120 0.000 0.000 0.271 131 V C 0.620 176.493 176.094 -0.369 0.000 1.040 131 V CA -0.265 61.831 62.300 -0.340 0.000 1.002 131 V CB 0.549 32.021 31.823 -0.585 0.000 1.000 131 V HN 0.138 nan 8.190 nan 0.000 0.477 132 K N 3.534 123.779 120.400 -0.258 0.000 2.098 132 K HA 0.195 4.515 4.320 0.000 0.000 0.257 132 K C 0.920 177.411 176.600 -0.181 0.000 0.999 132 K CA -0.339 55.798 56.287 -0.251 0.000 0.924 132 K CB 1.193 33.623 32.500 -0.116 0.000 1.028 132 K HN 0.673 nan 8.250 nan 0.000 0.466 133 W N 0.733 121.976 121.300 -0.095 0.000 2.290 133 W HA -0.296 4.364 4.660 0.001 0.000 0.318 133 W C 2.258 178.742 176.519 -0.059 0.000 1.248 133 W CA 1.503 58.800 57.345 -0.081 0.000 1.263 133 W CB -0.394 29.034 29.460 -0.055 0.000 1.147 133 W HN 0.631 nan 8.180 nan 0.000 0.494 134 S N -0.668 115.151 115.700 0.197 0.000 2.555 134 S HA -0.103 4.367 4.470 0.000 0.000 0.230 134 S C 0.894 175.537 174.600 0.071 0.000 0.978 134 S CA 1.070 59.338 58.200 0.114 0.000 0.934 134 S CB -0.390 62.859 63.200 0.081 0.000 0.766 134 S HN 0.174 nan 8.310 nan 0.000 0.533 135 D N 1.476 121.908 120.400 0.053 0.000 2.325 135 D HA 0.190 4.830 4.640 0.000 0.000 0.234 135 D C -0.450 175.945 176.300 0.158 0.000 1.122 135 D CA 0.185 54.229 54.000 0.073 0.000 0.850 135 D CB 0.585 41.425 40.800 0.067 0.000 0.921 135 D HN 0.276 nan 8.370 nan 0.000 0.513 136 V N 1.294 121.287 119.914 0.132 0.000 2.376 136 V HA 0.434 4.554 4.120 0.000 0.000 0.287 136 V C 0.185 176.342 176.094 0.106 0.000 1.015 136 V CA -1.254 61.147 62.300 0.168 0.000 0.834 136 V CB 1.510 33.413 31.823 0.132 0.000 1.001 136 V HN 0.093 nan 8.190 nan 0.000 0.428 137 A N 4.365 127.232 122.820 0.078 0.000 2.454 137 A HA 0.680 5.000 4.320 0.000 0.000 0.260 137 A C 1.125 178.736 177.584 0.045 0.000 1.106 137 A CA 0.883 52.947 52.037 0.045 0.000 0.780 137 A CB -0.393 18.617 19.000 0.017 0.000 1.044 137 A HN 2.061 nan 8.150 nan 0.000 0.498 138 G N 1.084 109.908 108.800 0.040 0.000 2.569 138 G HA2 -0.022 3.938 3.960 0.000 0.000 0.259 138 G HA3 -0.022 3.938 3.960 0.000 0.000 0.259 138 G C 0.403 175.311 174.900 0.014 0.000 1.263 138 G CA -0.140 44.977 45.100 0.028 0.000 0.928 138 G HN 1.995 nan 8.290 nan 0.000 0.572 139 L N -0.776 120.445 121.223 -0.003 0.000 3.865 139 L HA -0.235 4.105 4.340 0.000 0.000 0.408 139 L C 2.368 179.210 176.870 -0.048 0.000 1.209 139 L CA 1.422 56.247 54.840 -0.025 0.000 0.940 139 L CB -1.484 40.566 42.059 -0.016 0.000 1.971 139 L HN 0.974 nan 8.230 nan 0.000 0.899 140 E N 0.235 120.408 120.200 -0.045 0.000 2.130 140 E HA -0.213 4.137 4.350 0.000 0.000 0.196 140 E C 1.946 178.491 176.600 -0.092 0.000 0.998 140 E CA 1.748 58.105 56.400 -0.072 0.000 0.806 140 E CB -0.333 29.337 29.700 -0.050 0.000 0.738 140 E HN 0.659 nan 8.360 nan 0.000 0.459 141 G N 1.180 109.941 108.800 -0.065 0.000 2.403 141 G HA2 -0.020 3.941 3.960 0.000 0.000 0.216 141 G HA3 -0.020 3.941 3.960 0.000 0.000 0.216 141 G C 1.810 176.665 174.900 -0.075 0.000 1.154 141 G CA 1.167 46.232 45.100 -0.058 0.000 0.784 141 G HN 0.483 nan 8.290 nan 0.000 0.538 142 A N 0.835 123.608 122.820 -0.078 0.000 1.929 142 A HA 0.103 4.424 4.320 0.000 0.000 0.216 142 A C 2.265 179.773 177.584 -0.126 0.000 1.176 142 A CA 1.705 53.693 52.037 -0.081 0.000 0.628 142 A CB -0.256 18.698 19.000 -0.075 0.000 0.816 142 A HN 0.346 nan 8.150 nan 0.000 0.444 143 K N -0.301 119.981 120.400 -0.197 0.000 2.097 143 K HA -0.142 4.178 4.320 0.000 0.000 0.206 143 K C 1.996 178.315 176.600 -0.468 0.000 1.049 143 K CA 1.418 57.442 56.287 -0.438 0.000 0.933 143 K CB -0.133 32.047 32.500 -0.534 0.000 0.717 143 K HN 0.581 nan 8.250 nan 0.000 0.442 144 E N 0.442 120.467 120.200 -0.291 0.000 2.077 144 E HA -0.195 4.156 4.350 0.000 0.000 0.193 144 E C 2.033 178.540 176.600 -0.156 0.000 0.989 144 E CA 1.074 57.344 56.400 -0.217 0.000 0.800 144 E CB -0.037 29.581 29.700 -0.137 0.000 0.746 144 E HN 0.333 nan 8.360 nan 0.000 0.452 145 A N 0.827 123.575 122.820 -0.121 0.000 1.902 145 A HA -0.152 4.169 4.320 0.000 0.000 0.217 145 A C 2.152 179.686 177.584 -0.082 0.000 1.181 145 A CA 0.992 52.978 52.037 -0.085 0.000 0.623 145 A CB -0.542 18.425 19.000 -0.054 0.000 0.818 145 A HN 0.171 nan 8.150 nan 0.000 0.443 146 L N -0.855 120.320 121.223 -0.081 0.000 2.093 146 L HA -0.166 4.175 4.340 0.000 0.000 0.208 146 L C 2.550 179.439 176.870 0.032 0.000 1.085 146 L CA 1.501 56.344 54.840 0.006 0.000 0.755 146 L CB -0.385 41.737 42.059 0.105 0.000 0.904 146 L HN 0.330 nan 8.230 nan 0.000 0.435 147 K N 0.035 120.383 120.400 -0.087 0.000 2.063 147 K HA -0.218 4.103 4.320 0.000 0.000 0.208 147 K C 1.998 178.623 176.600 0.043 0.000 1.048 147 K CA 1.593 57.872 56.287 -0.014 0.000 0.928 147 K CB -0.068 32.336 32.500 -0.159 0.000 0.713 147 K HN 0.356 nan 8.250 nan 0.000 0.442 148 E N -0.177 120.023 120.200 -0.000 0.000 2.158 148 E HA -0.078 4.272 4.350 0.000 0.000 0.191 148 E C 1.844 178.447 176.600 0.006 0.000 0.982 148 E CA 0.706 57.126 56.400 0.033 0.000 0.823 148 E CB 0.106 29.802 29.700 -0.007 0.000 0.766 148 E HN 0.309 nan 8.360 nan 0.000 0.468 149 A N 0.242 123.015 122.820 -0.077 0.000 2.016 149 A HA -0.009 4.311 4.320 0.000 0.000 0.217 149 A C 2.077 179.708 177.584 0.078 0.000 1.162 149 A CA 0.793 52.719 52.037 -0.184 0.000 0.662 149 A CB 0.318 19.194 19.000 -0.207 0.000 0.812 149 A HN 0.111 nan 8.150 nan 0.000 0.450 150 V N -0.794 119.187 119.914 0.112 0.000 3.058 150 V HA 0.059 4.179 4.120 0.000 0.000 0.233 150 V C 2.011 178.183 176.094 0.130 0.000 1.255 150 V CA 0.433 62.819 62.300 0.142 0.000 1.267 150 V CB -0.117 31.800 31.823 0.156 0.000 1.049 150 V HN 0.360 nan 8.190 nan 0.000 0.486 151 I N 0.346 121.004 120.570 0.146 0.000 2.333 151 I HA -0.119 4.052 4.170 0.000 0.000 0.246 151 I C 2.337 178.511 176.117 0.095 0.000 1.106 151 I CA 1.523 62.896 61.300 0.121 0.000 1.411 151 I CB -1.007 37.090 38.000 0.162 0.000 1.082 151 I HN 0.275 nan 8.210 nan 0.000 0.420 152 L N 1.802 123.119 121.223 0.157 0.000 2.012 152 L HA -0.127 4.213 4.340 0.000 0.000 0.210 152 L C -0.451 176.588 176.870 0.283 0.000 1.073 152 L CA 2.122 57.111 54.840 0.248 0.000 0.748 152 L CB -1.426 40.845 42.059 0.353 0.000 0.891 152 L HN 0.112 nan 8.230 nan 0.000 0.431 153 P HA -0.136 nan 4.420 nan 0.000 0.220 153 P C 1.733 179.066 177.300 0.055 0.000 1.148 153 P CA 1.532 64.652 63.100 0.034 0.000 0.803 153 P CB -0.008 31.430 31.700 -0.437 0.000 0.782 154 I N -0.549 120.039 120.570 0.029 0.000 2.233 154 I HA -0.177 3.993 4.170 0.000 0.000 0.243 154 I C 2.480 178.576 176.117 -0.034 0.000 1.093 154 I CA 1.298 62.602 61.300 0.006 0.000 1.380 154 I CB -0.356 37.647 38.000 0.006 0.000 1.067 154 I HN -0.115 nan 8.210 nan 0.000 0.413 155 K N 0.938 121.257 120.400 -0.135 0.000 2.097 155 K HA -0.094 4.227 4.320 0.000 0.000 0.206 155 K C 0.169 176.465 176.600 -0.508 0.000 1.049 155 K CA 1.321 57.355 56.287 -0.421 0.000 0.933 155 K CB 0.132 32.187 32.500 -0.741 0.000 0.717 155 K HN 0.195 nan 8.250 nan 0.000 0.442 156 F N 0.730 120.770 119.950 0.150 0.000 2.542 156 F HA 0.263 4.790 4.527 0.000 0.000 0.323 156 F C -1.838 174.046 175.800 0.140 0.000 1.411 156 F CA -1.908 56.185 58.000 0.155 0.000 1.124 156 F CB 1.484 40.532 39.000 0.080 0.000 1.331 156 F HN -0.019 nan 8.300 nan 0.000 0.560 157 P HA -0.238 nan 4.420 nan 0.000 0.221 157 P C 1.480 178.921 177.300 0.235 0.000 1.145 157 P CA 1.594 64.844 63.100 0.248 0.000 0.795 157 P CB -0.233 31.564 31.700 0.161 0.000 0.775 158 H N -0.159 119.033 119.070 0.202 0.000 2.521 158 H HA 0.036 4.592 4.556 0.000 0.000 0.286 158 H C 1.648 177.012 175.328 0.060 0.000 1.034 158 H CA 0.451 56.569 56.048 0.116 0.000 1.278 158 H CB -1.030 28.784 29.762 0.087 0.000 1.386 158 H HN 0.163 nan 8.280 nan 0.000 0.567 159 L N -0.285 120.618 121.223 -0.532 0.000 2.376 159 L HA -0.005 4.335 4.340 0.000 0.000 0.219 159 L C 0.436 176.932 176.870 -0.622 0.000 1.133 159 L CA 0.614 55.102 54.840 -0.586 0.000 0.816 159 L CB -0.132 41.568 42.059 -0.599 0.000 0.933 159 L HN 0.089 nan 8.230 nan 0.000 0.449 160 F N -0.325 119.559 119.950 -0.110 0.000 2.627 160 F HA 0.194 4.721 4.527 0.000 0.000 0.329 160 F C 0.818 176.569 175.800 -0.082 0.000 1.378 160 F CA -0.687 57.246 58.000 -0.112 0.000 1.134 160 F CB 0.426 39.342 39.000 -0.139 0.000 1.229 160 F HN -0.132 nan 8.300 nan 0.000 0.537 161 T N -3.201 111.378 114.554 0.040 0.000 2.804 161 T HA 0.837 5.187 4.350 0.000 0.000 0.272 161 T C 1.015 175.717 174.700 0.004 0.000 0.986 161 T CA -0.166 61.956 62.100 0.036 0.000 0.999 161 T CB 1.305 70.198 68.868 0.042 0.000 1.307 161 T HN 0.542 nan 8.240 nan 0.000 0.586 162 G N 1.225 110.026 108.800 0.003 0.000 2.660 162 G HA2 -0.367 3.593 3.960 0.000 0.000 0.321 162 G HA3 -0.367 3.593 3.960 0.000 0.000 0.321 162 G C 0.855 175.746 174.900 -0.014 0.000 1.246 162 G CA 0.858 45.954 45.100 -0.007 0.000 1.000 162 G HN 0.938 nan 8.290 nan 0.000 0.550 163 K N 0.896 121.283 120.400 -0.021 0.000 2.283 163 K HA 0.032 4.352 4.320 0.000 0.000 0.202 163 K C 1.614 178.195 176.600 -0.032 0.000 1.048 163 K CA 0.678 56.951 56.287 -0.024 0.000 0.948 163 K CB 0.021 32.508 32.500 -0.021 0.000 0.742 163 K HN 0.362 nan 8.250 nan 0.000 0.458 164 R N 1.072 121.547 120.500 -0.041 0.000 2.531 164 R HA 0.164 4.505 4.340 0.000 0.000 0.273 164 R C -0.246 176.059 176.300 0.008 0.000 1.070 164 R CA 0.154 56.233 56.100 -0.036 0.000 1.112 164 R CB 1.245 31.476 30.300 -0.116 0.000 1.049 164 R HN 0.044 nan 8.270 nan 0.000 0.508 165 T N 0.057 114.600 114.554 -0.018 0.000 2.889 165 T HA 0.365 4.715 4.350 0.000 0.000 0.315 165 T C -2.683 171.764 174.700 -0.423 0.000 1.291 165 T CA -1.888 60.149 62.100 -0.105 0.000 1.028 165 T CB 1.813 70.600 68.868 -0.135 0.000 1.235 165 T HN 0.260 nan 8.240 nan 0.000 0.491 166 P HA 0.113 nan 4.420 nan 0.000 0.273 166 P C -0.471 176.428 177.300 -0.669 0.000 1.258 166 P CA -0.530 62.034 63.100 -0.893 0.000 0.802 166 P CB 0.466 31.885 31.700 -0.467 0.000 1.040 167 W N 0.893 122.114 121.300 -0.132 0.000 2.291 167 W HA 0.225 4.885 4.660 0.000 0.000 0.312 167 W C 1.169 177.666 176.519 -0.036 0.000 1.061 167 W CA -0.417 56.904 57.345 -0.040 0.000 1.296 167 W CB 0.840 30.306 29.460 0.010 0.000 1.223 167 W HN 0.323 nan 8.180 nan 0.000 0.421 168 R N 1.775 122.333 120.500 0.096 0.000 2.115 168 R HA 0.005 4.345 4.340 0.000 0.000 0.226 168 R C 1.038 177.372 176.300 0.057 0.000 1.100 168 R CA 0.417 56.541 56.100 0.040 0.000 0.980 168 R CB -0.209 30.070 30.300 -0.035 0.000 0.875 168 R HN 0.390 nan 8.270 nan 0.000 0.445 169 G N 0.482 109.317 108.800 0.058 0.000 2.544 169 G HA2 0.611 4.571 3.960 0.000 0.000 0.313 169 G HA3 0.611 4.571 3.960 0.000 0.000 0.313 169 G C -0.931 174.177 174.900 0.347 0.000 1.316 169 G CA -0.472 44.625 45.100 -0.005 0.000 0.944 169 G HN -0.011 nan 8.290 nan 0.000 0.489 170 I N 2.206 123.104 120.570 0.547 0.000 2.447 170 I HA 0.252 4.422 4.170 0.000 0.000 0.287 170 I C -0.835 175.545 176.117 0.439 0.000 1.023 170 I CA -0.844 60.731 61.300 0.459 0.000 1.083 170 I CB 2.349 40.517 38.000 0.281 0.000 1.245 170 I HN 0.283 nan 8.210 nan 0.000 0.434 171 L N 8.013 129.402 121.223 0.276 0.000 2.261 171 L HA 0.436 4.776 4.340 0.000 0.000 0.289 171 L C -0.697 176.270 176.870 0.162 0.000 1.059 171 L CA 0.001 54.823 54.840 -0.031 0.000 0.816 171 L CB 0.474 42.446 42.059 -0.146 0.000 1.191 171 L HN 0.431 nan 8.230 nan 0.000 0.431 172 L N 7.170 128.461 121.223 0.114 0.000 2.283 172 L HA 0.390 4.730 4.340 0.000 0.000 0.287 172 L C -0.448 176.499 176.870 0.129 0.000 1.073 172 L CA -0.318 54.600 54.840 0.130 0.000 0.822 172 L CB -0.083 42.060 42.059 0.139 0.000 1.186 172 L HN 0.621 nan 8.230 nan 0.000 0.436 173 F N 1.267 121.179 119.950 -0.064 0.000 2.588 173 F HA 1.004 5.531 4.527 0.000 0.000 0.314 173 F C 0.088 175.833 175.800 -0.093 0.000 1.069 173 F CA -0.561 57.377 58.000 -0.103 0.000 0.931 173 F CB 2.130 41.036 39.000 -0.156 0.000 1.260 173 F HN 0.520 nan 8.300 nan 0.000 0.465 174 G N 1.077 109.838 108.800 -0.066 0.000 2.341 174 G HA2 0.372 4.332 3.960 0.000 0.000 0.293 174 G HA3 0.372 4.332 3.960 0.000 0.000 0.293 174 G C -3.577 171.318 174.900 -0.008 0.000 1.298 174 G CA -0.954 44.060 45.100 -0.143 0.000 0.868 174 G HN 0.552 nan 8.290 nan 0.000 0.540 175 P HA 0.306 nan 4.420 nan 0.000 0.272 175 P C -2.477 174.816 177.300 -0.012 0.000 1.230 175 P CA -0.883 62.244 63.100 0.045 0.000 0.788 175 P CB 0.578 32.318 31.700 0.066 0.000 0.949 176 P HA 0.003 nan 4.420 nan 0.000 0.271 176 P C 0.859 178.148 177.300 -0.018 0.000 1.244 176 P CA 0.730 63.820 63.100 -0.016 0.000 0.793 176 P CB -0.139 31.554 31.700 -0.012 0.000 0.984 177 G N -0.006 108.784 108.800 -0.016 0.000 2.148 177 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 177 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 177 G C 0.637 175.530 174.900 -0.012 0.000 0.981 177 G CA 0.638 45.730 45.100 -0.014 0.000 0.670 177 G HN 0.742 nan 8.290 nan 0.000 0.528 178 T N -1.754 112.790 114.554 -0.018 0.000 3.107 178 T HA 0.450 4.800 4.350 0.000 0.000 0.249 178 T C 1.940 176.643 174.700 0.004 0.000 1.096 178 T CA 1.026 63.115 62.100 -0.019 0.000 1.012 178 T CB 0.452 69.284 68.868 -0.059 0.000 0.977 178 T HN 2.142 nan 8.240 nan 0.000 0.527 179 G N 2.084 110.895 108.800 0.018 0.000 2.333 179 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 179 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 179 G C 0.561 175.503 174.900 0.070 0.000 1.059 179 G CA 0.420 45.549 45.100 0.048 0.000 1.050 179 G HN 0.528 nan 8.290 nan 0.000 0.508 180 K N 0.151 120.592 120.400 0.069 0.000 2.063 180 K HA -0.092 4.228 4.320 0.000 0.000 0.208 180 K C 2.899 179.508 176.600 0.014 0.000 1.048 180 K CA 1.712 58.050 56.287 0.085 0.000 0.928 180 K CB -0.196 32.402 32.500 0.163 0.000 0.713 180 K HN 0.540 nan 8.250 nan 0.000 0.442 181 S N 0.099 115.801 115.700 0.004 0.000 2.370 181 S HA -0.239 4.231 4.470 0.000 0.000 0.226 181 S C 1.988 176.399 174.600 -0.315 0.000 1.033 181 S CA 1.197 59.170 58.200 -0.378 0.000 1.011 181 S CB -0.454 62.704 63.200 -0.071 0.000 0.852 181 S HN 0.401 nan 8.310 nan 0.000 0.457 182 Y N 1.660 121.820 120.300 -0.234 0.000 2.128 182 Y HA -0.060 4.490 4.550 0.000 0.000 0.284 182 Y C 2.183 177.945 175.900 -0.230 0.000 1.154 182 Y CA 1.691 59.651 58.100 -0.234 0.000 1.149 182 Y CB -0.840 37.532 38.460 -0.146 0.000 0.976 182 Y HN 0.383 nan 8.280 nan 0.000 0.505 183 L N 0.604 121.735 121.223 -0.154 0.000 2.043 183 L HA -0.171 4.169 4.340 0.000 0.000 0.212 183 L C 2.418 179.159 176.870 -0.216 0.000 1.075 183 L CA 2.285 57.036 54.840 -0.148 0.000 0.752 183 L CB -1.412 40.644 42.059 -0.005 0.000 0.891 183 L HN 0.236 nan 8.230 nan 0.000 0.432 184 A N -0.637 122.026 122.820 -0.262 0.000 1.908 184 A HA -0.278 4.042 4.320 0.000 0.000 0.218 184 A C 2.350 179.734 177.584 -0.334 0.000 1.181 184 A CA 2.168 54.070 52.037 -0.225 0.000 0.627 184 A CB -0.587 18.166 19.000 -0.412 0.000 0.818 184 A HN 0.546 nan 8.150 nan 0.000 0.445 185 K N -0.378 119.601 120.400 -0.701 0.000 2.103 185 K HA -0.083 4.237 4.320 0.000 0.000 0.207 185 K C 2.290 178.522 176.600 -0.614 0.000 1.048 185 K CA 1.113 56.885 56.287 -0.858 0.000 0.930 185 K CB -0.362 31.567 32.500 -0.952 0.000 0.716 185 K HN 0.463 nan 8.250 nan 0.000 0.444 186 A N 0.959 123.405 122.820 -0.624 0.000 1.917 186 A HA -0.171 4.150 4.320 0.000 0.000 0.219 186 A C 2.357 179.468 177.584 -0.789 0.000 1.182 186 A CA 1.747 53.369 52.037 -0.691 0.000 0.633 186 A CB -0.776 17.866 19.000 -0.596 0.000 0.819 186 A HN 0.086 nan 8.150 nan 0.000 0.448 187 V N -0.159 119.467 119.914 -0.479 0.000 2.261 187 V HA -0.259 3.862 4.120 0.000 0.000 0.246 187 V C 3.071 179.040 176.094 -0.208 0.000 1.047 187 V CA 1.960 64.098 62.300 -0.270 0.000 1.015 187 V CB -1.478 30.366 31.823 0.035 0.000 0.642 187 V HN 0.644 nan 8.190 nan 0.000 0.446 188 A N 0.109 122.848 122.820 -0.135 0.000 1.903 188 A HA -0.322 3.998 4.320 0.000 0.000 0.219 188 A C 2.392 179.883 177.584 -0.155 0.000 1.191 188 A CA 2.980 54.984 52.037 -0.055 0.000 0.638 188 A CB -1.248 17.772 19.000 0.035 0.000 0.823 188 A HN 0.532 nan 8.150 nan 0.000 0.451 189 T N -0.102 114.278 114.554 -0.290 0.000 2.788 189 T HA -0.094 4.256 4.350 0.000 0.000 0.268 189 T C 1.641 176.176 174.700 -0.276 0.000 1.044 189 T CA 1.502 63.428 62.100 -0.289 0.000 1.139 189 T CB -0.189 68.459 68.868 -0.367 0.000 0.867 189 T HN 0.594 nan 8.240 nan 0.000 0.454 190 E N 1.256 121.229 120.200 -0.380 0.000 2.318 190 E HA 0.186 4.537 4.350 0.000 0.000 0.193 190 E C 1.373 177.908 176.600 -0.109 0.000 0.998 190 E CA 0.084 56.310 56.400 -0.290 0.000 0.859 190 E CB -0.022 29.387 29.700 -0.486 0.000 0.812 190 E HN 0.389 nan 8.360 nan 0.000 0.492 191 A N 2.512 125.279 122.820 -0.089 0.000 3.029 191 A HA 0.058 4.378 4.320 0.000 0.000 0.251 191 A C -0.183 177.387 177.584 -0.024 0.000 1.749 191 A CA -0.261 51.765 52.037 -0.017 0.000 1.386 191 A CB -0.905 18.104 19.000 0.015 0.000 1.043 191 A HN 0.112 nan 8.150 nan 0.000 0.638 192 N N 0.390 119.069 118.700 -0.036 0.000 2.758 192 N HA -0.202 4.538 4.740 0.000 0.000 0.248 192 N C -0.240 175.250 175.510 -0.033 0.000 1.076 192 N CA 1.354 54.387 53.050 -0.029 0.000 0.696 192 N CB -2.289 36.191 38.487 -0.012 0.000 0.979 192 N HN 0.832 nan 8.380 nan 0.000 0.550 193 N N -1.573 117.092 118.700 -0.058 0.000 2.705 193 N HA -0.215 4.525 4.740 0.000 0.000 0.255 193 N C -0.729 174.765 175.510 -0.027 0.000 1.008 193 N CA 1.209 54.223 53.050 -0.060 0.000 0.742 193 N CB -0.552 37.901 38.487 -0.057 0.000 0.906 193 N HN 0.403 nan 8.380 nan 0.000 0.541 194 S N -0.342 115.352 115.700 -0.009 0.000 2.589 194 S HA 0.225 4.695 4.470 0.000 0.000 0.265 194 S C 0.846 175.479 174.600 0.056 0.000 1.342 194 S CA -0.259 57.964 58.200 0.039 0.000 1.005 194 S CB 0.784 64.021 63.200 0.063 0.000 0.909 194 S HN 0.243 nan 8.310 nan 0.000 0.555 195 T N 2.389 117.002 114.554 0.098 0.000 2.889 195 T HA 0.369 4.719 4.350 0.000 0.000 0.291 195 T C -0.708 174.066 174.700 0.124 0.000 0.995 195 T CA -0.083 62.051 62.100 0.057 0.000 1.092 195 T CB 0.123 69.028 68.868 0.062 0.000 0.954 195 T HN 0.395 nan 8.240 nan 0.000 0.506 196 F N 3.949 123.784 119.950 -0.192 0.000 2.388 196 F HA 0.622 5.149 4.527 0.000 0.000 0.358 196 F C -1.479 174.215 175.800 -0.178 0.000 1.122 196 F CA -1.492 56.456 58.000 -0.088 0.000 1.056 196 F CB 0.334 39.262 39.000 -0.120 0.000 1.155 196 F HN 0.411 nan 8.300 nan 0.000 0.461 197 F N 3.599 123.265 119.950 -0.474 0.000 2.520 197 F HA 0.675 5.202 4.527 0.000 0.000 0.322 197 F C -0.106 175.448 175.800 -0.410 0.000 1.103 197 F CA -0.504 57.308 58.000 -0.314 0.000 0.926 197 F CB 2.143 41.015 39.000 -0.213 0.000 1.154 197 F HN 0.475 nan 8.300 nan 0.000 0.453 198 S N 2.589 118.285 115.700 -0.008 0.000 2.625 198 S HA 0.930 5.401 4.470 0.000 0.000 0.271 198 S C -1.126 173.521 174.600 0.077 0.000 1.161 198 S CA -0.917 57.297 58.200 0.024 0.000 0.820 198 S CB 2.143 65.421 63.200 0.130 0.000 1.137 198 S HN 0.682 nan 8.310 nan 0.000 0.470 199 I N -1.342 119.264 120.570 0.061 0.000 2.802 199 I HA 0.801 4.972 4.170 0.000 0.000 0.298 199 I C -1.041 175.103 176.117 0.045 0.000 1.176 199 I CA -0.977 60.362 61.300 0.065 0.000 1.025 199 I CB 2.510 40.542 38.000 0.053 0.000 1.243 199 I HN 0.720 nan 8.210 nan 0.000 0.424 200 S N 2.161 117.888 115.700 0.046 0.000 2.478 200 S HA 0.364 4.834 4.470 0.000 0.000 0.312 200 S C 0.505 175.071 174.600 -0.057 0.000 1.094 200 S CA -0.673 57.522 58.200 -0.009 0.000 1.081 200 S CB 1.625 64.833 63.200 0.012 0.000 1.007 200 S HN 0.683 nan 8.310 nan 0.000 0.475 201 S N 2.449 118.088 115.700 -0.101 0.000 2.423 201 S HA -0.016 4.454 4.470 0.000 0.000 0.238 201 S C 0.261 174.770 174.600 -0.152 0.000 1.028 201 S CA 1.167 59.296 58.200 -0.117 0.000 1.000 201 S CB -0.536 62.575 63.200 -0.150 0.000 0.797 201 S HN 1.056 nan 8.310 nan 0.000 0.487 202 S N -0.409 115.174 115.700 -0.195 0.000 2.736 202 S HA -0.067 4.404 4.470 0.000 0.000 0.857 202 S C -0.177 174.280 174.600 -0.239 0.000 0.822 202 S CA -0.138 57.884 58.200 -0.295 0.000 1.543 202 S CB -0.300 62.647 63.200 -0.422 0.000 1.111 202 S HN 0.529 nan 8.310 nan 0.000 0.220 203 D N 0.368 120.628 120.400 -0.234 0.000 3.059 203 D HA 0.311 4.952 4.640 0.000 0.000 0.231 203 D C 1.779 177.991 176.300 -0.146 0.000 1.331 203 D CA -0.211 53.693 54.000 -0.160 0.000 1.288 203 D CB -0.080 40.643 40.800 -0.128 0.000 0.922 203 D HN 0.346 nan 8.370 nan 0.000 0.197 204 L N 1.468 122.616 121.223 -0.125 0.000 2.129 204 L HA -0.065 4.275 4.340 0.000 0.000 0.212 204 L C 0.951 177.748 176.870 -0.122 0.000 1.087 204 L CA 1.053 55.834 54.840 -0.098 0.000 0.757 204 L CB -0.360 41.658 42.059 -0.069 0.000 0.896 204 L HN 0.163 nan 8.230 nan 0.000 0.434 205 V N -3.070 116.707 119.914 -0.227 0.000 2.455 205 V HA 0.243 4.364 4.120 0.000 0.000 0.273 205 V C 1.091 177.138 176.094 -0.078 0.000 1.045 205 V CA 0.267 62.459 62.300 -0.181 0.000 0.976 205 V CB 0.964 32.534 31.823 -0.421 0.000 0.993 205 V HN 0.209 nan 8.190 nan 0.000 0.475 206 S N 3.126 118.861 115.700 0.059 0.000 2.371 206 S HA 0.122 4.592 4.470 0.000 0.000 0.219 206 S C 0.938 175.667 174.600 0.216 0.000 1.040 206 S CA 0.309 58.569 58.200 0.100 0.000 0.958 206 S CB -0.194 63.045 63.200 0.066 0.000 0.860 206 S HN 0.724 nan 8.310 nan 0.000 0.487 207 K N 1.825 122.373 120.400 0.246 0.000 2.307 207 K HA 0.157 4.477 4.320 0.000 0.000 0.285 207 K C -0.479 176.365 176.600 0.407 0.000 1.073 207 K CA 0.097 56.524 56.287 0.235 0.000 0.996 207 K CB -0.488 32.098 32.500 0.142 0.000 0.994 207 K HN 0.440 nan 8.250 nan 0.000 0.452 208 W N 2.071 123.372 121.300 0.002 0.000 2.847 208 W HA 0.154 4.814 4.660 0.000 0.000 0.400 208 W C -1.187 175.334 176.519 0.004 0.000 1.238 208 W CA -0.489 56.858 57.345 0.003 0.000 1.544 208 W CB 0.498 29.959 29.460 0.001 0.000 1.308 208 W HN 0.093 nan 8.180 nan 0.000 0.658 209 L N 2.653 124.274 121.223 0.663 0.000 2.353 209 L HA 0.331 4.671 4.340 0.000 0.000 0.269 209 L C 1.248 178.275 176.870 0.261 0.000 1.085 209 L CA 0.063 55.110 54.840 0.346 0.000 0.938 209 L CB 0.208 42.449 42.059 0.304 0.000 1.312 209 L HN 0.468 nan 8.230 nan 0.000 0.429 210 G N 2.452 111.344 108.800 0.153 0.000 2.474 210 G HA2 -0.068 3.892 3.960 0.000 0.000 0.157 210 G HA3 -0.068 3.892 3.960 0.000 0.000 0.157 210 G C 0.467 175.411 174.900 0.074 0.000 1.720 210 G CA -0.206 44.952 45.100 0.097 0.000 0.931 210 G HN 0.530 nan 8.290 nan 0.000 0.376 211 E N -1.127 119.104 120.200 0.050 0.000 2.435 211 E HA 0.346 4.696 4.350 0.000 0.000 0.254 211 E C 0.323 176.953 176.600 0.049 0.000 1.289 211 E CA 0.749 57.174 56.400 0.043 0.000 0.983 211 E CB 0.917 30.635 29.700 0.030 0.000 1.010 211 E HN 0.392 nan 8.360 nan 0.000 0.509 212 S N -1.259 114.470 115.700 0.048 0.000 3.498 212 S HA -0.156 4.314 4.470 0.000 0.000 0.092 212 S C 1.143 175.780 174.600 0.063 0.000 0.723 212 S CA 0.589 58.828 58.200 0.064 0.000 1.369 212 S CB -0.856 62.388 63.200 0.072 0.000 0.733 212 S HN 0.633 nan 8.310 nan 0.000 0.643 213 E N 1.432 121.663 120.200 0.052 0.000 2.077 213 E HA -0.131 4.219 4.350 0.000 0.000 0.193 213 E C 1.224 177.859 176.600 0.057 0.000 0.989 213 E CA 1.423 57.855 56.400 0.054 0.000 0.800 213 E CB 0.012 29.736 29.700 0.039 0.000 0.746 213 E HN 0.303 nan 8.360 nan 0.000 0.452 214 K N 0.438 120.866 120.400 0.047 0.000 2.442 214 K HA -0.100 4.221 4.320 0.000 0.000 0.198 214 K C 1.968 178.602 176.600 0.057 0.000 1.042 214 K CA 0.354 56.666 56.287 0.043 0.000 0.958 214 K CB -0.356 32.163 32.500 0.031 0.000 0.766 214 K HN 0.217 nan 8.250 nan 0.000 0.474 215 L N 0.601 121.865 121.223 0.068 0.000 2.027 215 L HA -0.114 4.226 4.340 0.000 0.000 0.206 215 L C 2.148 179.081 176.870 0.105 0.000 1.074 215 L CA 0.999 55.886 54.840 0.079 0.000 0.745 215 L CB -0.309 41.799 42.059 0.083 0.000 0.898 215 L HN -0.150 nan 8.230 nan 0.000 0.433 216 V N -0.355 119.640 119.914 0.135 0.000 2.287 216 V HA -0.372 3.748 4.120 0.000 0.000 0.248 216 V C 2.578 178.810 176.094 0.230 0.000 1.053 216 V CA 2.014 64.446 62.300 0.221 0.000 1.027 216 V CB -0.564 31.406 31.823 0.246 0.000 0.646 216 V HN 0.437 nan 8.190 nan 0.000 0.447 217 K N -0.220 120.257 120.400 0.128 0.000 2.063 217 K HA -0.178 4.142 4.320 0.000 0.000 0.208 217 K C 2.056 178.711 176.600 0.090 0.000 1.048 217 K CA 1.642 57.980 56.287 0.087 0.000 0.928 217 K CB -0.285 32.236 32.500 0.035 0.000 0.713 217 K HN 0.508 nan 8.250 nan 0.000 0.442 218 N N 0.842 119.584 118.700 0.070 0.000 2.270 218 N HA -0.136 4.604 4.740 0.000 0.000 0.181 218 N C 1.803 177.320 175.510 0.013 0.000 1.016 218 N CA 0.541 53.615 53.050 0.041 0.000 0.870 218 N CB 0.019 38.531 38.487 0.041 0.000 0.979 218 N HN 0.045 nan 8.380 nan 0.000 0.431 219 L N 0.534 121.772 121.223 0.024 0.000 1.994 219 L HA -0.071 4.270 4.340 0.000 0.000 0.208 219 L C 1.744 178.479 176.870 -0.225 0.000 1.071 219 L CA 1.637 56.424 54.840 -0.088 0.000 0.745 219 L CB -0.868 41.159 42.059 -0.053 0.000 0.892 219 L HN -0.005 nan 8.230 nan 0.000 0.431 220 F N -0.500 119.361 119.950 -0.149 0.000 2.293 220 F HA -0.155 4.372 4.527 0.000 0.000 0.300 220 F C 2.559 178.246 175.800 -0.189 0.000 1.086 220 F CA 1.255 59.145 58.000 -0.184 0.000 1.375 220 F CB -0.242 38.665 39.000 -0.155 0.000 1.045 220 F HN 0.235 nan 8.300 nan 0.000 0.516 221 Q N -0.165 119.649 119.800 0.023 0.000 2.083 221 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 221 Q C 2.283 178.224 176.000 -0.097 0.000 0.969 221 Q CA 1.132 56.922 55.803 -0.023 0.000 0.838 221 Q CB -0.267 28.468 28.738 -0.004 0.000 0.900 221 Q HN 0.408 nan 8.270 nan 0.000 0.436 222 L N 0.117 121.241 121.223 -0.165 0.000 2.131 222 L HA -0.181 4.159 4.340 0.000 0.000 0.210 222 L C 2.305 178.904 176.870 -0.452 0.000 1.092 222 L CA 0.897 55.607 54.840 -0.216 0.000 0.759 222 L CB -0.319 41.639 42.059 -0.168 0.000 0.903 222 L HN 0.224 nan 8.230 nan 0.000 0.435 223 A N -0.270 122.156 122.820 -0.656 0.000 1.872 223 A HA -0.162 4.158 4.320 0.000 0.000 0.214 223 A C 2.353 179.787 177.584 -0.250 0.000 1.187 223 A CA 1.089 52.732 52.037 -0.657 0.000 0.614 223 A CB -0.391 18.233 19.000 -0.627 0.000 0.826 223 A HN 0.267 nan 8.150 nan 0.000 0.442 224 R N -0.254 120.153 120.500 -0.155 0.000 2.117 224 R HA -0.175 4.166 4.340 0.000 0.000 0.243 224 R C 1.882 178.155 176.300 -0.044 0.000 1.143 224 R CA 1.792 57.853 56.100 -0.065 0.000 0.968 224 R CB -0.307 29.974 30.300 -0.032 0.000 0.863 224 R HN 0.661 nan 8.270 nan 0.000 0.444 225 E N -0.172 120.001 120.200 -0.046 0.000 2.358 225 E HA -0.021 4.329 4.350 0.000 0.000 0.195 225 E C 0.249 176.864 176.600 0.025 0.000 1.010 225 E CA 0.456 56.852 56.400 -0.006 0.000 0.856 225 E CB 0.221 29.922 29.700 0.003 0.000 0.795 225 E HN 0.257 nan 8.360 nan 0.000 0.504 226 N N 1.343 120.065 118.700 0.037 0.000 2.598 226 N HA 0.089 4.829 4.740 0.000 0.000 0.309 226 N C -0.963 174.607 175.510 0.099 0.000 1.645 226 N CA -0.026 53.090 53.050 0.111 0.000 0.936 226 N CB 0.748 39.398 38.487 0.272 0.000 1.323 226 N HN 0.015 nan 8.380 nan 0.000 0.497 227 K N 1.783 122.212 120.400 0.047 0.000 2.355 227 K HA 0.189 4.509 4.320 0.000 0.000 0.270 227 K C -1.976 174.651 176.600 0.045 0.000 1.003 227 K CA -0.895 55.415 56.287 0.040 0.000 0.957 227 K CB 0.281 32.792 32.500 0.018 0.000 0.939 227 K HN 0.128 nan 8.250 nan 0.000 0.482 228 P HA 0.069 nan 4.420 nan 0.000 0.278 228 P C -1.022 176.324 177.300 0.076 0.000 1.238 228 P CA -0.382 62.744 63.100 0.044 0.000 0.794 228 P CB 1.199 32.919 31.700 0.033 0.000 0.955 229 S N 1.672 117.416 115.700 0.074 0.000 2.618 229 S HA 0.702 5.172 4.470 0.000 0.000 0.277 229 S C -0.659 173.996 174.600 0.091 0.000 1.138 229 S CA -0.907 57.372 58.200 0.132 0.000 0.844 229 S CB 1.308 64.628 63.200 0.200 0.000 1.127 229 S HN 0.282 nan 8.310 nan 0.000 0.474 230 I N 1.633 122.285 120.570 0.137 0.000 2.433 230 I HA 0.434 4.604 4.170 0.000 0.000 0.292 230 I C -0.814 175.296 176.117 -0.011 0.000 1.001 230 I CA -0.717 60.632 61.300 0.081 0.000 1.119 230 I CB 1.518 39.616 38.000 0.164 0.000 1.289 230 I HN 0.688 nan 8.210 nan 0.000 0.438 231 I N 5.855 126.373 120.570 -0.087 0.000 2.331 231 I HA 0.267 4.438 4.170 0.000 0.000 0.292 231 I C -0.713 175.382 176.117 -0.036 0.000 0.998 231 I CA -0.443 60.757 61.300 -0.167 0.000 1.267 231 I CB 1.311 39.098 38.000 -0.355 0.000 1.386 231 I HN 0.352 nan 8.210 nan 0.000 0.476 232 F N 8.096 127.865 119.950 -0.302 0.000 2.449 232 F HA 0.613 5.140 4.527 0.000 0.000 0.342 232 F C -0.697 175.059 175.800 -0.072 0.000 1.127 232 F CA -0.792 57.107 58.000 -0.169 0.000 0.975 232 F CB 0.944 39.793 39.000 -0.252 0.000 1.146 232 F HN 0.181 nan 8.300 nan 0.000 0.444 233 I N 5.703 125.882 120.570 -0.652 0.000 2.390 233 I HA 0.224 4.395 4.170 0.000 0.000 0.283 233 I C -0.437 175.203 176.117 -0.796 0.000 1.016 233 I CA -0.698 60.289 61.300 -0.521 0.000 1.151 233 I CB 0.982 38.854 38.000 -0.214 0.000 1.293 233 I HN 0.433 nan 8.210 nan 0.000 0.458 234 D N 4.826 124.829 120.400 -0.661 0.000 2.362 234 D HA 0.012 4.652 4.640 0.000 0.000 0.242 234 D C 0.740 176.869 176.300 -0.285 0.000 1.132 234 D CA 0.368 54.109 54.000 -0.432 0.000 0.907 234 D CB 0.818 41.546 40.800 -0.119 0.000 1.195 234 D HN 0.616 nan 8.370 nan 0.000 0.429 235 E N 1.095 121.157 120.200 -0.230 0.000 2.328 235 E HA -0.261 4.089 4.350 0.000 0.000 0.233 235 E C 1.079 177.529 176.600 -0.251 0.000 1.219 235 E CA -0.017 56.256 56.400 -0.211 0.000 0.717 235 E CB -1.010 28.591 29.700 -0.164 0.000 1.210 235 E HN 0.534 nan 8.360 nan 0.000 0.381 236 I N 0.566 120.953 120.570 -0.305 0.000 2.530 236 I HA -0.287 3.883 4.170 0.000 0.000 0.257 236 I C 1.968 177.905 176.117 -0.300 0.000 1.179 236 I CA 2.068 63.173 61.300 -0.324 0.000 1.440 236 I CB -0.268 37.503 38.000 -0.383 0.000 1.087 236 I HN 0.465 nan 8.210 nan 0.000 0.440 237 D N -0.106 120.117 120.400 -0.295 0.000 2.221 237 D HA -0.212 4.428 4.640 0.000 0.000 0.204 237 D C 1.688 177.859 176.300 -0.215 0.000 0.982 237 D CA 1.363 55.198 54.000 -0.275 0.000 0.857 237 D CB -0.269 40.341 40.800 -0.317 0.000 0.934 237 D HN 0.456 nan 8.370 nan 0.000 0.475 238 S N -0.433 115.149 115.700 -0.198 0.000 2.679 238 S HA 0.189 4.659 4.470 0.000 0.000 0.233 238 S C 1.695 176.208 174.600 -0.145 0.000 0.951 238 S CA -0.606 57.499 58.200 -0.157 0.000 0.973 238 S CB -0.393 62.716 63.200 -0.151 0.000 0.778 238 S HN 0.260 nan 8.310 nan 0.000 0.477 239 L N -0.158 120.966 121.223 -0.166 0.000 2.221 239 L HA 0.157 4.497 4.340 0.000 0.000 0.202 239 L C 2.634 179.432 176.870 -0.120 0.000 1.074 239 L CA 0.265 55.013 54.840 -0.152 0.000 0.795 239 L CB -0.976 40.949 42.059 -0.224 0.000 0.960 239 L HN 0.536 nan 8.230 nan 0.000 0.458 240 C N 1.125 120.349 119.300 -0.128 0.000 2.363 240 C HA -0.098 4.362 4.460 0.000 0.000 0.318 240 C C 2.152 177.104 174.990 -0.064 0.000 1.450 240 C CA 0.685 59.650 59.018 -0.089 0.000 1.785 240 C CB -2.030 25.654 27.740 -0.093 0.000 1.685 240 C HN 0.845 nan 8.230 nan 0.000 0.583 241 G N -0.355 108.401 108.800 -0.073 0.000 4.655 241 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 241 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 241 G C 0.335 175.203 174.900 -0.055 0.000 1.403 241 G CA 0.441 45.507 45.100 -0.056 0.000 0.931 241 G HN 1.104 nan 8.290 nan 0.000 0.654 242 S N -0.672 115.003 115.700 -0.042 0.000 2.565 242 S HA 0.650 5.120 4.470 0.000 0.000 0.269 242 S C -0.861 173.727 174.600 -0.020 0.000 1.153 242 S CA -0.619 57.560 58.200 -0.034 0.000 0.835 242 S CB 2.149 65.336 63.200 -0.022 0.000 1.122 242 S HN 0.697 nan 8.310 nan 0.000 0.462 243 R N 1.955 122.447 120.500 -0.013 0.000 2.207 243 R HA 0.370 4.710 4.340 0.000 0.000 0.334 243 R C -0.081 176.226 176.300 0.012 0.000 1.013 243 R CA 0.527 56.632 56.100 0.008 0.000 0.858 243 R CB 0.650 30.962 30.300 0.021 0.000 1.094 243 R HN 1.082 nan 8.270 nan 0.000 0.457 244 S N 1.457 117.167 115.700 0.017 0.000 3.682 244 S HA -0.197 4.273 4.470 0.000 0.000 0.354 244 S C -0.184 174.422 174.600 0.010 0.000 1.034 244 S CA 1.460 59.670 58.200 0.017 0.000 1.084 244 S CB -1.547 61.666 63.200 0.021 0.000 0.903 244 S HN 0.829 nan 8.310 nan 0.000 0.470 245 E N 0.237 120.440 120.200 0.006 0.000 2.646 245 E HA 0.482 4.832 4.350 0.000 0.000 0.181 245 E C 0.886 177.489 176.600 0.004 0.000 0.715 245 E CA -1.126 55.276 56.400 0.003 0.000 1.031 245 E CB 0.405 30.104 29.700 -0.003 0.000 1.878 245 E HN 0.171 nan 8.360 nan 0.000 0.370 246 N N 0.099 118.801 118.700 0.003 0.000 2.994 246 N HA 0.082 4.823 4.740 0.000 0.000 0.216 246 N C -0.958 174.554 175.510 0.003 0.000 1.166 246 N CA 0.362 53.415 53.050 0.005 0.000 1.155 246 N CB 0.689 39.180 38.487 0.006 0.000 1.489 246 N HN 0.411 nan 8.380 nan 0.000 0.556 247 E N -0.675 119.526 120.200 0.003 0.000 7.508 247 E HA -0.090 4.261 4.350 0.000 0.000 0.230 247 E C -0.943 175.659 176.600 0.003 0.000 0.857 247 E CA 0.252 56.652 56.400 0.000 0.000 1.624 247 E CB -1.223 28.474 29.700 -0.005 0.000 0.900 247 E HN 0.169 nan 8.360 nan 0.000 0.262 248 S N 2.848 118.549 115.700 0.003 0.000 2.589 248 S HA 0.245 4.715 4.470 0.000 0.000 0.235 248 S C 1.018 175.622 174.600 0.008 0.000 1.051 248 S CA 0.601 58.804 58.200 0.005 0.000 0.978 248 S CB 0.244 63.447 63.200 0.006 0.000 0.929 248 S HN 0.472 nan 8.310 nan 0.000 0.523 249 E N 1.176 121.382 120.200 0.009 0.000 2.040 249 E HA 0.228 4.579 4.350 0.000 0.000 0.205 249 E C 2.030 178.638 176.600 0.012 0.000 0.936 249 E CA 0.730 57.136 56.400 0.011 0.000 0.900 249 E CB -0.188 29.520 29.700 0.013 0.000 0.889 249 E HN 0.362 nan 8.360 nan 0.000 0.503 250 A N 0.901 123.730 122.820 0.015 0.000 2.119 250 A HA 0.010 4.331 4.320 0.000 0.000 0.217 250 A C 2.171 179.765 177.584 0.016 0.000 1.153 250 A CA 1.373 53.421 52.037 0.018 0.000 0.692 250 A CB -0.586 18.429 19.000 0.024 0.000 0.799 250 A HN 0.355 nan 8.150 nan 0.000 0.458 251 A N 0.257 123.083 122.820 0.010 0.000 1.917 251 A HA -0.233 4.087 4.320 0.000 0.000 0.219 251 A C 2.189 179.777 177.584 0.007 0.000 1.182 251 A CA 2.128 54.166 52.037 0.003 0.000 0.633 251 A CB -0.435 18.563 19.000 -0.004 0.000 0.819 251 A HN 0.479 nan 8.150 nan 0.000 0.448 252 R N -0.598 119.908 120.500 0.010 0.000 2.070 252 R HA -0.077 4.263 4.340 0.000 0.000 0.233 252 R C 2.435 178.745 176.300 0.017 0.000 1.137 252 R CA 1.605 57.712 56.100 0.012 0.000 0.945 252 R CB -0.277 30.029 30.300 0.011 0.000 0.845 252 R HN 0.439 nan 8.270 nan 0.000 0.430 253 R N 0.325 120.836 120.500 0.017 0.000 2.103 253 R HA -0.153 4.188 4.340 0.000 0.000 0.242 253 R C 2.334 178.652 176.300 0.030 0.000 1.142 253 R CA 1.698 57.809 56.100 0.019 0.000 0.960 253 R CB -0.855 29.456 30.300 0.019 0.000 0.858 253 R HN 0.377 nan 8.270 nan 0.000 0.439 254 I N 0.753 121.344 120.570 0.035 0.000 2.133 254 I HA -0.260 3.911 4.170 0.000 0.000 0.238 254 I C 2.681 178.844 176.117 0.077 0.000 1.074 254 I CA 1.146 62.479 61.300 0.055 0.000 1.342 254 I CB -0.374 37.650 38.000 0.041 0.000 1.053 254 I HN 0.143 nan 8.210 nan 0.000 0.404 255 K N 0.704 121.134 120.400 0.051 0.000 2.032 255 K HA -0.263 4.057 4.320 0.000 0.000 0.218 255 K C 2.037 178.694 176.600 0.095 0.000 1.054 255 K CA 2.808 59.133 56.287 0.065 0.000 0.941 255 K CB -0.222 32.296 32.500 0.031 0.000 0.720 255 K HN 0.409 nan 8.250 nan 0.000 0.449 256 T N -0.162 114.424 114.554 0.052 0.000 2.788 256 T HA -0.161 4.189 4.350 0.000 0.000 0.268 256 T C 1.659 176.366 174.700 0.013 0.000 1.044 256 T CA 1.421 63.538 62.100 0.028 0.000 1.139 256 T CB -0.356 68.517 68.868 0.008 0.000 0.867 256 T HN 0.297 nan 8.240 nan 0.000 0.454 257 E N 1.117 121.333 120.200 0.027 0.000 2.021 257 E HA -0.137 4.214 4.350 0.000 0.000 0.200 257 E C 1.710 178.282 176.600 -0.047 0.000 1.015 257 E CA 1.217 57.614 56.400 -0.005 0.000 0.824 257 E CB -0.806 28.915 29.700 0.034 0.000 0.762 257 E HN 0.453 nan 8.360 nan 0.000 0.454 258 F N 0.438 120.338 119.950 -0.083 0.000 2.063 258 F HA -0.253 4.274 4.527 0.000 0.000 0.298 258 F C 2.096 177.791 175.800 -0.175 0.000 1.109 258 F CA 1.878 59.820 58.000 -0.096 0.000 1.212 258 F CB -0.445 38.568 39.000 0.021 0.000 0.973 258 F HN 0.082 nan 8.300 nan 0.000 0.480 259 L N -0.856 120.388 121.223 0.036 0.000 2.079 259 L HA -0.247 4.093 4.340 0.000 0.000 0.210 259 L C 2.317 179.061 176.870 -0.211 0.000 1.081 259 L CA 0.934 55.736 54.840 -0.063 0.000 0.752 259 L CB -0.710 41.366 42.059 0.028 0.000 0.896 259 L HN 0.034 nan 8.230 nan 0.000 0.433 260 V N -0.718 119.071 119.914 -0.209 0.000 2.343 260 V HA -0.265 3.855 4.120 0.000 0.000 0.247 260 V C 2.461 178.336 176.094 -0.365 0.000 1.051 260 V CA 1.544 63.708 62.300 -0.227 0.000 1.036 260 V CB -0.448 31.278 31.823 -0.162 0.000 0.654 260 V HN 0.511 nan 8.190 nan 0.000 0.451 261 Q N -1.306 118.126 119.800 -0.614 0.000 2.245 261 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 261 Q C 2.224 177.728 176.000 -0.827 0.000 0.955 261 Q CA 0.967 56.212 55.803 -0.930 0.000 0.870 261 Q CB -0.242 27.319 28.738 -1.963 0.000 0.945 261 Q HN 0.509 nan 8.270 nan 0.000 0.461 262 M N 0.707 119.861 119.600 -0.744 0.000 2.099 262 M HA -0.164 4.316 4.480 0.000 0.000 0.262 262 M C 2.246 178.373 176.300 -0.288 0.000 1.067 262 M CA 1.531 56.545 55.300 -0.478 0.000 1.124 262 M CB -0.796 31.524 32.600 -0.467 0.000 1.353 262 M HN 0.177 nan 8.290 nan 0.000 0.410 263 Q N 0.977 120.624 119.800 -0.254 0.000 2.079 263 Q HA 0.030 4.370 4.340 0.000 0.000 0.200 263 Q C 0.333 176.243 176.000 -0.150 0.000 0.974 263 Q CA 1.730 57.433 55.803 -0.167 0.000 0.840 263 Q CB -0.244 28.413 28.738 -0.135 0.000 0.898 263 Q HN 0.553 nan 8.270 nan 0.000 0.430 264 G N -1.179 107.514 108.800 -0.178 0.000 3.434 264 G HA2 -0.080 3.881 3.960 0.000 0.000 0.686 264 G HA3 -0.080 3.881 3.960 0.000 0.000 0.686 264 G C -0.011 174.821 174.900 -0.113 0.000 1.099 264 G CA -0.334 44.682 45.100 -0.139 0.000 0.931 264 G HN 0.252 nan 8.290 nan 0.000 0.520 265 V N 2.588 122.436 119.914 -0.111 0.000 2.267 265 V HA 0.389 4.509 4.120 0.000 0.000 0.228 265 V C 2.601 178.658 176.094 -0.063 0.000 1.040 265 V CA 2.730 64.980 62.300 -0.084 0.000 1.010 265 V CB -0.757 31.018 31.823 -0.081 0.000 0.649 265 V HN 1.586 nan 8.190 nan 0.000 0.464 266 G N -0.548 108.219 108.800 -0.054 0.000 2.695 266 G HA2 0.188 4.148 3.960 0.000 0.000 0.205 266 G HA3 0.188 4.148 3.960 0.000 0.000 0.205 266 G C 0.432 175.308 174.900 -0.039 0.000 1.068 266 G CA 0.633 45.708 45.100 -0.041 0.000 0.842 266 G HN 0.516 nan 8.290 nan 0.000 0.628 267 V N 2.507 122.394 119.914 -0.044 0.000 2.425 267 V HA 0.323 4.444 4.120 0.000 0.000 0.276 267 V C -0.162 175.904 176.094 -0.046 0.000 1.017 267 V CA -1.262 61.014 62.300 -0.040 0.000 1.062 267 V CB 0.050 31.848 31.823 -0.041 0.000 0.997 267 V HN 0.339 nan 8.190 nan 0.000 0.476 268 D N 3.966 124.345 120.400 -0.036 0.000 2.344 268 D HA 0.111 4.751 4.640 0.000 0.000 0.244 268 D C 0.081 176.363 176.300 -0.029 0.000 1.134 268 D CA -0.642 53.336 54.000 -0.036 0.000 0.930 268 D CB 0.936 41.718 40.800 -0.029 0.000 1.175 268 D HN 0.489 nan 8.370 nan 0.000 0.437 269 N N 0.264 118.946 118.700 -0.030 0.000 2.328 269 N HA 0.045 4.785 4.740 0.000 0.000 0.247 269 N C -0.733 174.768 175.510 -0.014 0.000 1.165 269 N CA -0.362 52.680 53.050 -0.013 0.000 0.873 269 N CB 0.032 38.517 38.487 -0.003 0.000 1.125 269 N HN 0.521 nan 8.380 nan 0.000 0.513 270 D N 0.328 120.716 120.400 -0.019 0.000 2.389 270 D HA 0.269 4.909 4.640 0.000 0.000 0.263 270 D C 1.269 177.564 176.300 -0.008 0.000 1.255 270 D CA 1.064 55.054 54.000 -0.017 0.000 0.914 270 D CB -0.051 40.740 40.800 -0.014 0.000 1.116 270 D HN 0.385 nan 8.370 nan 0.000 0.502 271 G N 2.851 111.649 108.800 -0.004 0.000 2.154 271 G HA2 -0.178 3.783 3.960 0.000 0.000 0.186 271 G HA3 -0.178 3.783 3.960 0.000 0.000 0.186 271 G C -0.041 174.863 174.900 0.006 0.000 1.000 271 G CA -0.099 45.004 45.100 0.004 0.000 0.664 271 G HN 0.525 nan 8.290 nan 0.000 0.513 272 I N 0.263 120.834 120.570 0.002 0.000 2.545 272 I HA 0.743 4.913 4.170 0.000 0.000 0.292 272 I C -0.164 175.961 176.117 0.014 0.000 1.040 272 I CA -0.843 60.453 61.300 -0.006 0.000 1.068 272 I CB 1.986 39.975 38.000 -0.018 0.000 1.251 272 I HN 0.076 nan 8.210 nan 0.000 0.424 273 L N 6.148 127.386 121.223 0.025 0.000 2.362 273 L HA 0.685 5.025 4.340 0.000 0.000 0.271 273 L C -1.076 175.832 176.870 0.063 0.000 1.002 273 L CA -0.777 54.102 54.840 0.064 0.000 0.818 273 L CB 2.183 44.301 42.059 0.098 0.000 1.298 273 L HN 0.194 nan 8.230 nan 0.000 0.420 274 V N 4.606 124.587 119.914 0.111 0.000 2.357 274 V HA 0.415 4.535 4.120 0.000 0.000 0.284 274 V C -0.278 176.016 176.094 0.333 0.000 1.018 274 V CA -0.503 61.901 62.300 0.173 0.000 0.841 274 V CB 1.444 33.373 31.823 0.176 0.000 0.991 274 V HN 0.449 nan 8.190 nan 0.000 0.437 275 L N 5.034 126.455 121.223 0.329 0.000 2.294 275 L HA 0.682 5.022 4.340 0.000 0.000 0.283 275 L C 0.670 177.685 176.870 0.242 0.000 1.015 275 L CA -0.234 54.836 54.840 0.382 0.000 0.831 275 L CB 1.558 43.891 42.059 0.457 0.000 1.217 275 L HN 0.751 nan 8.230 nan 0.000 0.420 276 G N 2.260 111.114 108.800 0.090 0.000 2.371 276 G HA2 0.693 4.653 3.960 0.000 0.000 0.326 276 G HA3 0.693 4.653 3.960 0.000 0.000 0.326 276 G C -0.819 173.915 174.900 -0.278 0.000 1.127 276 G CA -0.326 44.611 45.100 -0.271 0.000 0.885 276 G HN 0.675 nan 8.290 nan 0.000 0.477 277 A N 1.109 123.717 122.820 -0.352 0.000 2.343 277 A HA 0.873 5.193 4.320 0.000 0.000 0.316 277 A C -0.229 177.221 177.584 -0.223 0.000 1.104 277 A CA -0.620 51.313 52.037 -0.172 0.000 0.768 277 A CB 2.099 21.075 19.000 -0.040 0.000 1.213 277 A HN 1.085 nan 8.150 nan 0.000 0.456 278 T N 0.579 115.028 114.554 -0.175 0.000 2.932 278 T HA 0.375 4.725 4.350 0.000 0.000 0.318 278 T C -0.257 174.332 174.700 -0.184 0.000 1.265 278 T CA -0.570 61.392 62.100 -0.230 0.000 1.036 278 T CB 1.085 69.744 68.868 -0.348 0.000 1.209 278 T HN 0.477 nan 8.240 nan 0.000 0.484 279 N N 2.030 120.599 118.700 -0.218 0.000 2.325 279 N HA 0.225 4.965 4.740 0.000 0.000 0.182 279 N C 0.715 176.026 175.510 -0.332 0.000 1.088 279 N CA 0.433 53.381 53.050 -0.171 0.000 0.879 279 N CB 0.307 38.725 38.487 -0.115 0.000 0.983 279 N HN 0.796 nan 8.380 nan 0.000 0.471 280 I N -2.190 117.993 120.570 -0.644 0.000 2.948 280 I HA 0.386 4.556 4.170 0.000 0.000 0.308 280 I C -2.225 173.006 176.117 -1.476 0.000 1.478 280 I CA -1.577 58.853 61.300 -1.450 0.000 0.843 280 I CB 1.756 39.133 38.000 -1.039 0.000 2.100 280 I HN -0.312 nan 8.210 nan 0.000 0.625 281 P HA -0.136 nan 4.420 nan 0.000 0.225 281 P C 1.063 177.925 177.300 -0.729 0.000 1.148 281 P CA 1.384 63.837 63.100 -1.078 0.000 0.779 281 P CB -0.120 30.470 31.700 -1.851 0.000 0.780 282 W N -0.348 120.824 121.300 -0.214 0.000 2.476 282 W HA 0.035 4.695 4.660 0.000 0.000 0.281 282 W C 1.633 178.161 176.519 0.016 0.000 1.230 282 W CA 0.206 57.594 57.345 0.072 0.000 1.287 282 W CB -1.917 27.637 29.460 0.156 0.000 1.108 282 W HN -0.342 nan 8.180 nan 0.000 0.567 283 V N 2.143 121.830 119.914 -0.378 0.000 2.546 283 V HA -0.243 3.877 4.120 0.000 0.000 0.254 283 V C 1.417 177.427 176.094 -0.139 0.000 1.076 283 V CA 0.832 63.030 62.300 -0.171 0.000 1.087 283 V CB -1.281 30.378 31.823 -0.274 0.000 0.674 283 V HN 0.138 nan 8.190 nan 0.000 0.470 284 L N 1.709 122.802 121.223 -0.217 0.000 2.559 284 L HA 0.070 4.410 4.340 0.000 0.000 0.274 284 L C 0.382 177.194 176.870 -0.096 0.000 1.205 284 L CA 0.371 55.099 54.840 -0.186 0.000 0.907 284 L CB -0.080 41.833 42.059 -0.244 0.000 1.153 284 L HN 0.292 nan 8.230 nan 0.000 0.490 285 D N 2.171 122.528 120.400 -0.073 0.000 2.450 285 D HA -0.051 4.589 4.640 0.000 0.000 0.247 285 D C 1.371 177.660 176.300 -0.019 0.000 1.162 285 D CA 0.959 54.942 54.000 -0.029 0.000 0.879 285 D CB 1.085 41.873 40.800 -0.021 0.000 1.163 285 D HN 0.608 nan 8.370 nan 0.000 0.472 286 S N 3.325 119.024 115.700 -0.003 0.000 2.389 286 S HA -0.340 4.131 4.470 0.000 0.000 0.231 286 S C 1.951 176.563 174.600 0.020 0.000 1.052 286 S CA 1.912 60.111 58.200 -0.003 0.000 1.053 286 S CB -0.456 62.770 63.200 0.045 0.000 0.886 286 S HN 0.631 nan 8.310 nan 0.000 0.456 287 A N 1.692 124.533 122.820 0.035 0.000 1.877 287 A HA 0.026 4.347 4.320 0.000 0.000 0.216 287 A C 2.152 179.788 177.584 0.086 0.000 1.186 287 A CA 1.533 53.601 52.037 0.052 0.000 0.620 287 A CB -0.686 18.342 19.000 0.046 0.000 0.822 287 A HN 0.572 nan 8.150 nan 0.000 0.443 288 I N -0.051 120.575 120.570 0.093 0.000 2.091 288 I HA -0.268 3.902 4.170 0.000 0.000 0.239 288 I C 2.523 178.798 176.117 0.263 0.000 1.061 288 I CA 2.061 63.467 61.300 0.176 0.000 1.317 288 I CB -1.518 36.524 38.000 0.070 0.000 1.031 288 I HN 0.489 nan 8.210 nan 0.000 0.401 289 R N 1.223 121.808 120.500 0.142 0.000 2.136 289 R HA -0.232 4.109 4.340 0.000 0.000 0.242 289 R C 2.472 178.887 176.300 0.191 0.000 1.131 289 R CA 2.179 58.362 56.100 0.138 0.000 0.937 289 R CB -0.248 30.014 30.300 -0.064 0.000 0.863 289 R HN 0.341 nan 8.270 nan 0.000 0.435 290 R N -0.190 120.374 120.500 0.107 0.000 2.127 290 R HA -0.084 4.257 4.340 0.000 0.000 0.238 290 R C 2.145 178.500 176.300 0.091 0.000 1.134 290 R CA 1.307 57.463 56.100 0.093 0.000 0.975 290 R CB -0.292 30.047 30.300 0.065 0.000 0.865 290 R HN 0.277 nan 8.270 nan 0.000 0.447 291 R N 0.445 120.988 120.500 0.072 0.000 2.328 291 R HA -0.022 4.319 4.340 0.000 0.000 0.207 291 R C 0.061 176.219 176.300 -0.236 0.000 1.056 291 R CA 0.630 56.683 56.100 -0.077 0.000 1.016 291 R CB -0.194 30.028 30.300 -0.131 0.000 0.872 291 R HN 0.155 nan 8.270 nan 0.000 0.471 292 F N 1.158 121.177 119.950 0.115 0.000 2.303 292 F HA 0.177 4.704 4.527 0.000 0.000 0.368 292 F C 0.994 176.875 175.800 0.135 0.000 1.105 292 F CA -0.613 57.464 58.000 0.128 0.000 1.153 292 F CB 1.315 40.379 39.000 0.107 0.000 1.362 292 F HN -0.134 nan 8.300 nan 0.000 0.511 293 E N 0.677 121.034 120.200 0.262 0.000 2.216 293 E HA -0.023 4.327 4.350 0.000 0.000 0.192 293 E C 0.220 176.959 176.600 0.231 0.000 0.988 293 E CA 0.840 57.415 56.400 0.291 0.000 0.834 293 E CB 0.173 30.132 29.700 0.432 0.000 0.772 293 E HN 0.173 nan 8.360 nan 0.000 0.479 294 K N 1.257 121.765 120.400 0.180 0.000 2.274 294 K HA 0.403 4.723 4.320 0.000 0.000 0.262 294 K C -0.625 176.080 176.600 0.176 0.000 0.961 294 K CA -0.392 55.921 56.287 0.044 0.000 0.833 294 K CB 1.749 34.160 32.500 -0.149 0.000 1.102 294 K HN -0.058 nan 8.250 nan 0.000 0.436 295 R N 3.164 123.782 120.500 0.197 0.000 2.371 295 R HA 0.464 4.805 4.340 0.000 0.000 0.312 295 R C -0.356 176.227 176.300 0.472 0.000 0.980 295 R CA -0.418 55.887 56.100 0.341 0.000 0.867 295 R CB 0.943 31.425 30.300 0.304 0.000 1.163 295 R HN 0.444 nan 8.270 nan 0.000 0.492 296 I N 3.208 124.020 120.570 0.403 0.000 2.355 296 I HA 0.197 4.367 4.170 0.000 0.000 0.288 296 I C -0.584 175.481 176.117 -0.087 0.000 0.999 296 I CA -1.007 60.402 61.300 0.182 0.000 1.163 296 I CB 0.969 39.019 38.000 0.082 0.000 1.316 296 I HN 0.487 nan 8.210 nan 0.000 0.454 297 Y N 7.835 127.878 120.300 -0.428 0.000 2.377 297 Y HA 0.341 4.891 4.550 0.000 0.000 0.330 297 Y C -0.275 175.391 175.900 -0.390 0.000 1.108 297 Y CA -0.337 57.258 58.100 -0.842 0.000 1.308 297 Y CB 0.560 38.651 38.460 -0.616 0.000 1.216 297 Y HN 0.281 nan 8.280 nan 0.000 0.518 298 I N 9.418 129.337 120.570 -1.085 0.000 2.371 298 I HA 0.273 4.443 4.170 0.000 0.000 0.282 298 I C -2.499 173.075 176.117 -0.905 0.000 1.031 298 I CA -2.489 58.383 61.300 -0.713 0.000 1.180 298 I CB 0.763 38.524 38.000 -0.399 0.000 1.336 298 I HN 0.476 nan 8.210 nan 0.000 0.467 299 P HA 0.308 nan 4.420 nan 0.000 0.279 299 P C 0.066 177.283 177.300 -0.138 0.000 1.252 299 P CA -0.645 62.282 63.100 -0.289 0.000 0.811 299 P CB 1.281 33.000 31.700 0.032 0.000 1.035 300 L N 1.773 122.976 121.223 -0.035 0.000 2.517 300 L HA 0.026 4.366 4.340 0.000 0.000 0.294 300 L C -1.480 175.404 176.870 0.023 0.000 1.264 300 L CA -0.968 53.877 54.840 0.008 0.000 0.839 300 L CB -0.848 41.239 42.059 0.047 0.000 1.098 300 L HN 0.343 nan 8.230 nan 0.000 0.525 301 P HA 0.185 nan 4.420 nan 0.000 0.281 301 P C -0.872 176.469 177.300 0.068 0.000 1.249 301 P CA -0.539 62.590 63.100 0.048 0.000 0.810 301 P CB 0.889 32.623 31.700 0.057 0.000 1.008 302 E N 2.249 122.484 120.200 0.058 0.000 2.314 302 E HA 0.172 4.522 4.350 0.000 0.000 0.262 302 E C -1.651 175.004 176.600 0.092 0.000 1.093 302 E CA -1.879 54.554 56.400 0.055 0.000 0.908 302 E CB -0.269 29.440 29.700 0.016 0.000 1.091 302 E HN 0.277 nan 8.360 nan 0.000 0.425 303 P HA -0.150 nan 4.420 nan 0.000 0.214 303 P C 1.046 178.499 177.300 0.255 0.000 1.163 303 P CA 1.558 64.757 63.100 0.164 0.000 0.883 303 P CB 0.031 31.823 31.700 0.152 0.000 0.788 304 H N -0.802 118.301 119.070 0.055 0.000 2.352 304 H HA -0.108 4.448 4.556 0.000 0.000 0.299 304 H C 1.939 177.300 175.328 0.055 0.000 1.097 304 H CA 0.813 56.891 56.048 0.050 0.000 1.311 304 H CB -0.330 29.452 29.762 0.033 0.000 1.377 304 H HN 0.102 nan 8.280 nan 0.000 0.504 305 A N 1.384 124.311 122.820 0.178 0.000 1.933 305 A HA -0.170 4.150 4.320 0.000 0.000 0.218 305 A C 2.338 179.991 177.584 0.115 0.000 1.175 305 A CA 1.220 53.324 52.037 0.111 0.000 0.628 305 A CB -0.307 18.739 19.000 0.077 0.000 0.814 305 A HN 0.344 nan 8.150 nan 0.000 0.444 306 R N -0.558 120.035 120.500 0.155 0.000 2.092 306 R HA -0.005 4.335 4.340 0.000 0.000 0.231 306 R C 2.497 178.989 176.300 0.321 0.000 1.119 306 R CA 1.050 57.273 56.100 0.206 0.000 0.970 306 R CB -0.468 29.980 30.300 0.246 0.000 0.864 306 R HN 0.492 nan 8.270 nan 0.000 0.440 307 A N 1.514 124.488 122.820 0.258 0.000 1.908 307 A HA -0.175 4.145 4.320 0.000 0.000 0.218 307 A C 2.380 180.061 177.584 0.161 0.000 1.181 307 A CA 1.882 54.060 52.037 0.235 0.000 0.627 307 A CB -0.649 18.417 19.000 0.111 0.000 0.818 307 A HN 0.406 nan 8.150 nan 0.000 0.445 308 A N -0.871 121.996 122.820 0.078 0.000 1.898 308 A HA -0.051 4.269 4.320 0.000 0.000 0.216 308 A C 2.235 179.809 177.584 -0.017 0.000 1.181 308 A CA 1.738 53.770 52.037 -0.010 0.000 0.620 308 A CB -0.491 18.506 19.000 -0.004 0.000 0.819 308 A HN 0.521 nan 8.150 nan 0.000 0.442 309 M N -1.929 117.688 119.600 0.029 0.000 2.159 309 M HA -0.059 4.421 4.480 0.000 0.000 0.263 309 M C 1.942 178.265 176.300 0.038 0.000 1.063 309 M CA 1.422 56.706 55.300 -0.027 0.000 1.110 309 M CB -0.448 32.144 32.600 -0.013 0.000 1.374 309 M HN 0.466 nan 8.290 nan 0.000 0.411 310 F N 0.555 120.563 119.950 0.097 0.000 2.069 310 F HA -0.280 4.248 4.527 0.000 0.000 0.298 310 F C 2.586 178.448 175.800 0.104 0.000 1.113 310 F CA 1.806 59.908 58.000 0.170 0.000 1.214 310 F CB -0.430 38.726 39.000 0.260 0.000 0.978 310 F HN 0.031 nan 8.300 nan 0.000 0.474 311 K N 0.572 120.992 120.400 0.034 0.000 2.020 311 K HA -0.237 4.084 4.320 0.000 0.000 0.212 311 K C 2.001 178.497 176.600 -0.173 0.000 1.050 311 K CA 1.547 57.577 56.287 -0.427 0.000 0.929 311 K CB -0.593 31.446 32.500 -0.769 0.000 0.714 311 K HN 0.218 nan 8.250 nan 0.000 0.443 312 L N 0.574 121.706 121.223 -0.152 0.000 1.925 312 L HA -0.318 4.022 4.340 0.000 0.000 0.232 312 L C 1.993 178.788 176.870 -0.125 0.000 1.089 312 L CA 2.225 56.961 54.840 -0.174 0.000 0.806 312 L CB -0.555 41.346 42.059 -0.263 0.000 0.899 312 L HN 0.407 nan 8.230 nan 0.000 0.435 313 H N -1.289 117.748 119.070 -0.055 0.000 2.450 313 H HA -0.289 4.267 4.556 0.000 0.000 0.291 313 H C 1.797 177.128 175.328 0.005 0.000 1.128 313 H CA 1.900 57.921 56.048 -0.045 0.000 1.203 313 H CB -0.175 29.541 29.762 -0.077 0.000 1.356 313 H HN 0.249 nan 8.280 nan 0.000 0.503 314 L N -0.427 120.898 121.223 0.169 0.000 2.056 314 L HA 0.014 4.354 4.340 0.000 0.000 0.207 314 L C 1.776 178.698 176.870 0.088 0.000 1.078 314 L CA 1.819 56.754 54.840 0.158 0.000 0.749 314 L CB -0.860 41.348 42.059 0.248 0.000 0.901 314 L HN 0.567 nan 8.230 nan 0.000 0.433 315 G N -1.148 107.676 108.800 0.040 0.000 2.531 315 G HA2 -0.390 3.570 3.960 0.000 0.000 0.274 315 G HA3 -0.390 3.570 3.960 0.000 0.000 0.274 315 G C 0.548 175.459 174.900 0.017 0.000 1.159 315 G CA 0.654 45.757 45.100 0.006 0.000 0.969 315 G HN 0.644 nan 8.290 nan 0.000 0.554 316 T N -1.480 113.083 114.554 0.015 0.000 3.243 316 T HA 0.504 4.854 4.350 0.000 0.000 0.264 316 T C 0.631 175.349 174.700 0.030 0.000 1.000 316 T CA 0.960 63.073 62.100 0.021 0.000 0.901 316 T CB 0.001 68.874 68.868 0.008 0.000 1.083 316 T HN 0.831 nan 8.240 nan 0.000 0.559 317 T N 3.410 117.989 114.554 0.041 0.000 2.817 317 T HA 0.116 4.466 4.350 0.000 0.000 0.295 317 T C 0.357 175.087 174.700 0.049 0.000 0.958 317 T CA -0.176 61.950 62.100 0.042 0.000 1.157 317 T CB 0.499 69.397 68.868 0.051 0.000 0.898 317 T HN 0.455 nan 8.240 nan 0.000 0.536 318 Q N 3.143 122.965 119.800 0.036 0.000 2.286 318 Q HA 0.202 4.543 4.340 0.000 0.000 0.290 318 Q C 0.422 176.444 176.000 0.037 0.000 1.049 318 Q CA 0.331 56.155 55.803 0.035 0.000 0.923 318 Q CB 0.214 28.967 28.738 0.025 0.000 1.183 318 Q HN 0.851 nan 8.270 nan 0.000 0.383 319 N N -1.557 117.168 118.700 0.041 0.000 3.106 319 N HA 0.333 5.074 4.740 0.000 0.000 0.253 319 N C -1.189 174.328 175.510 0.013 0.000 1.506 319 N CA -0.781 52.285 53.050 0.026 0.000 0.876 319 N CB 1.017 39.531 38.487 0.044 0.000 1.452 319 N HN 0.245 nan 8.380 nan 0.000 0.542 320 S N -0.875 114.812 115.700 -0.022 0.000 2.668 320 S HA 0.373 4.843 4.470 0.000 0.000 0.244 320 S C -0.615 173.930 174.600 -0.090 0.000 1.140 320 S CA -0.797 57.380 58.200 -0.037 0.000 1.134 320 S CB -0.698 62.480 63.200 -0.036 0.000 0.954 320 S HN 0.463 nan 8.310 nan 0.000 0.490 321 L N 2.766 123.905 121.223 -0.141 0.000 2.312 321 L HA 0.486 4.826 4.340 0.000 0.000 0.281 321 L C 1.021 177.765 176.870 -0.210 0.000 1.070 321 L CA -0.537 54.110 54.840 -0.322 0.000 0.805 321 L CB 1.170 42.764 42.059 -0.774 0.000 1.174 321 L HN 0.426 nan 8.230 nan 0.000 0.434 322 T N -1.930 112.509 114.554 -0.192 0.000 2.824 322 T HA 0.114 4.464 4.350 0.000 0.000 0.277 322 T C 0.853 175.556 174.700 0.004 0.000 0.975 322 T CA -0.583 61.481 62.100 -0.059 0.000 0.966 322 T CB 1.679 70.510 68.868 -0.063 0.000 1.054 322 T HN 0.569 nan 8.240 nan 0.000 0.533 323 E N 0.439 120.712 120.200 0.123 0.000 2.150 323 E HA 0.022 4.373 4.350 0.000 0.000 0.193 323 E C 2.242 178.912 176.600 0.116 0.000 0.985 323 E CA 1.419 57.954 56.400 0.225 0.000 0.814 323 E CB -0.861 28.914 29.700 0.125 0.000 0.752 323 E HN 0.771 nan 8.360 nan 0.000 0.466 324 A N 0.894 123.724 122.820 0.016 0.000 1.902 324 A HA -0.215 4.105 4.320 0.000 0.000 0.217 324 A C 1.816 179.352 177.584 -0.080 0.000 1.181 324 A CA 1.835 53.856 52.037 -0.027 0.000 0.623 324 A CB -0.608 18.368 19.000 -0.040 0.000 0.818 324 A HN 0.222 nan 8.150 nan 0.000 0.443 325 D N -0.554 119.747 120.400 -0.165 0.000 2.104 325 D HA -0.163 4.477 4.640 0.000 0.000 0.194 325 D C 1.669 177.768 176.300 -0.335 0.000 0.994 325 D CA 1.364 55.184 54.000 -0.301 0.000 0.830 325 D CB -0.473 40.053 40.800 -0.457 0.000 0.959 325 D HN 0.571 nan 8.370 nan 0.000 0.452 326 F N 0.840 120.712 119.950 -0.130 0.000 2.146 326 F HA -0.044 4.483 4.527 0.000 0.000 0.298 326 F C 2.655 178.373 175.800 -0.138 0.000 1.096 326 F CA 0.617 58.530 58.000 -0.146 0.000 1.275 326 F CB -0.224 38.736 39.000 -0.066 0.000 1.008 326 F HN -0.171 nan 8.300 nan 0.000 0.480 327 R N 0.600 121.152 120.500 0.086 0.000 2.091 327 R HA -0.228 4.113 4.340 0.000 0.000 0.238 327 R C 2.131 178.414 176.300 -0.027 0.000 1.136 327 R CA 1.892 57.996 56.100 0.008 0.000 0.959 327 R CB -0.261 30.027 30.300 -0.020 0.000 0.856 327 R HN 0.149 nan 8.270 nan 0.000 0.437 328 E N 0.619 120.774 120.200 -0.075 0.000 2.047 328 E HA -0.129 4.221 4.350 0.000 0.000 0.191 328 E C 2.015 178.522 176.600 -0.154 0.000 0.987 328 E CA 1.221 57.559 56.400 -0.104 0.000 0.799 328 E CB -0.248 29.376 29.700 -0.126 0.000 0.752 328 E HN 0.361 nan 8.360 nan 0.000 0.449 329 L N -0.555 120.505 121.223 -0.271 0.000 2.079 329 L HA -0.123 4.217 4.340 0.000 0.000 0.210 329 L C 2.381 179.097 176.870 -0.257 0.000 1.081 329 L CA 1.257 55.810 54.840 -0.479 0.000 0.752 329 L CB -0.755 40.658 42.059 -1.077 0.000 0.896 329 L HN 0.289 nan 8.230 nan 0.000 0.433 330 G N -0.140 108.619 108.800 -0.069 0.000 2.459 330 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 330 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 330 G C 1.695 176.636 174.900 0.068 0.000 1.183 330 G CA 0.529 45.683 45.100 0.090 0.000 0.776 330 G HN 0.283 nan 8.290 nan 0.000 0.552 331 R N 0.001 120.521 120.500 0.033 0.000 2.193 331 R HA 0.036 4.376 4.340 0.000 0.000 0.229 331 R C 1.958 178.271 176.300 0.022 0.000 1.110 331 R CA 0.950 57.074 56.100 0.041 0.000 0.988 331 R CB -0.062 30.252 30.300 0.022 0.000 0.871 331 R HN 0.238 nan 8.270 nan 0.000 0.458 332 K N -0.106 120.283 120.400 -0.018 0.000 2.410 332 K HA 0.035 4.356 4.320 0.000 0.000 0.200 332 K C 0.194 176.771 176.600 -0.038 0.000 1.023 332 K CA 0.537 56.803 56.287 -0.034 0.000 1.149 332 K CB 0.903 33.349 32.500 -0.090 0.000 0.859 332 K HN 0.136 nan 8.250 nan 0.000 0.514 333 T N -2.288 112.273 114.554 0.011 0.000 3.339 333 T HA 0.131 4.481 4.350 0.000 0.000 0.292 333 T C -0.393 174.471 174.700 0.273 0.000 1.012 333 T CA -0.756 61.341 62.100 -0.004 0.000 0.937 333 T CB -0.033 68.781 68.868 -0.090 0.000 1.164 333 T HN -0.146 nan 8.240 nan 0.000 0.509 334 D N 2.634 123.159 120.400 0.209 0.000 2.819 334 D HA 0.291 4.931 4.640 0.000 0.000 0.236 334 D C 1.592 178.044 176.300 0.253 0.000 1.181 334 D CA 2.263 56.379 54.000 0.193 0.000 0.855 334 D CB -0.185 40.695 40.800 0.133 0.000 1.146 334 D HN 0.721 nan 8.370 nan 0.000 0.540 335 G N 1.928 110.847 108.800 0.198 0.000 2.175 335 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 335 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 335 G C 0.020 174.962 174.900 0.070 0.000 0.982 335 G CA -0.284 44.884 45.100 0.114 0.000 0.641 335 G HN 0.452 nan 8.290 nan 0.000 0.527 336 Y N 2.125 122.457 120.300 0.053 0.000 2.309 336 Y HA 0.512 5.062 4.550 0.000 0.000 0.327 336 Y C 1.278 177.190 175.900 0.019 0.000 1.172 336 Y CA -0.035 58.088 58.100 0.038 0.000 1.280 336 Y CB 1.255 39.749 38.460 0.056 0.000 1.234 336 Y HN 0.387 nan 8.280 nan 0.000 0.512 337 S N 0.665 116.419 115.700 0.090 0.000 2.652 337 S HA 0.390 4.861 4.470 0.000 0.000 0.270 337 S C 1.360 175.983 174.600 0.038 0.000 1.243 337 S CA -0.342 57.886 58.200 0.047 0.000 0.999 337 S CB 1.311 64.513 63.200 0.003 0.000 0.973 337 S HN 0.897 nan 8.310 nan 0.000 0.544 338 G N 0.759 109.570 108.800 0.018 0.000 2.440 338 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 338 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 338 G C 1.570 176.456 174.900 -0.022 0.000 1.154 338 G CA 0.845 45.952 45.100 0.012 0.000 0.767 338 G HN 1.141 nan 8.290 nan 0.000 0.552 339 A N 1.290 124.094 122.820 -0.026 0.000 1.892 339 A HA -0.137 4.183 4.320 0.000 0.000 0.218 339 A C 2.112 179.648 177.584 -0.080 0.000 1.188 339 A CA 2.194 54.196 52.037 -0.057 0.000 0.631 339 A CB -0.621 18.358 19.000 -0.036 0.000 0.822 339 A HN 0.297 nan 8.150 nan 0.000 0.447 340 D N -0.085 120.297 120.400 -0.030 0.000 2.133 340 D HA -0.180 4.460 4.640 0.000 0.000 0.192 340 D C 1.823 178.115 176.300 -0.013 0.000 1.001 340 D CA 1.546 55.562 54.000 0.026 0.000 0.844 340 D CB -0.369 40.503 40.800 0.120 0.000 0.944 340 D HN 0.548 nan 8.370 nan 0.000 0.447 341 I N 0.445 120.943 120.570 -0.119 0.000 2.315 341 I HA -0.229 3.941 4.170 0.000 0.000 0.248 341 I C 2.548 178.399 176.117 -0.443 0.000 1.117 341 I CA 0.710 61.791 61.300 -0.365 0.000 1.404 341 I CB -0.116 37.563 38.000 -0.535 0.000 1.071 341 I HN -0.041 nan 8.210 nan 0.000 0.419 342 S N 1.297 116.693 115.700 -0.506 0.000 2.356 342 S HA -0.173 4.297 4.470 0.000 0.000 0.223 342 S C 2.114 176.514 174.600 -0.334 0.000 1.032 342 S CA 1.231 59.000 58.200 -0.718 0.000 1.005 342 S CB -0.356 62.398 63.200 -0.743 0.000 0.867 342 S HN 0.341 nan 8.310 nan 0.000 0.449 343 I N 1.106 121.559 120.570 -0.195 0.000 2.151 343 I HA -0.214 3.956 4.170 0.000 0.000 0.243 343 I C 2.279 178.359 176.117 -0.061 0.000 1.080 343 I CA 1.594 62.836 61.300 -0.097 0.000 1.339 343 I CB -0.373 37.598 38.000 -0.047 0.000 1.039 343 I HN 0.365 nan 8.210 nan 0.000 0.409 344 I N -0.298 120.243 120.570 -0.048 0.000 2.179 344 I HA -0.279 3.891 4.170 0.000 0.000 0.242 344 I C 2.445 178.577 176.117 0.025 0.000 1.088 344 I CA 1.240 62.551 61.300 0.019 0.000 1.357 344 I CB -0.328 37.716 38.000 0.072 0.000 1.051 344 I HN 0.016 nan 8.210 nan 0.000 0.409 345 V N 0.482 120.378 119.914 -0.029 0.000 2.358 345 V HA -0.254 3.866 4.120 0.000 0.000 0.246 345 V C 2.562 178.657 176.094 0.002 0.000 1.047 345 V CA 1.741 64.053 62.300 0.021 0.000 1.035 345 V CB -0.737 31.088 31.823 0.003 0.000 0.658 345 V HN 0.346 nan 8.190 nan 0.000 0.452 346 R N -0.154 120.319 120.500 -0.045 0.000 2.081 346 R HA -0.213 4.128 4.340 0.000 0.000 0.235 346 R C 2.176 178.469 176.300 -0.012 0.000 1.131 346 R CA 2.008 58.090 56.100 -0.030 0.000 0.960 346 R CB -0.457 29.813 30.300 -0.049 0.000 0.856 346 R HN 0.588 nan 8.270 nan 0.000 0.436 347 D N 0.115 120.510 120.400 -0.009 0.000 2.097 347 D HA -0.128 4.512 4.640 0.000 0.000 0.195 347 D C 1.714 178.019 176.300 0.009 0.000 0.989 347 D CA 1.617 55.617 54.000 0.001 0.000 0.827 347 D CB -0.022 40.783 40.800 0.007 0.000 0.966 347 D HN 0.232 nan 8.370 nan 0.000 0.456 348 A N 0.342 123.175 122.820 0.022 0.000 1.933 348 A HA -0.095 4.225 4.320 0.000 0.000 0.218 348 A C 2.427 180.022 177.584 0.018 0.000 1.175 348 A CA 0.978 53.029 52.037 0.025 0.000 0.628 348 A CB -0.857 18.171 19.000 0.047 0.000 0.814 348 A HN 0.393 nan 8.150 nan 0.000 0.444 349 L N -1.813 119.422 121.223 0.021 0.000 2.261 349 L HA -0.160 4.180 4.340 0.000 0.000 0.216 349 L C 2.254 179.124 176.870 0.001 0.000 1.114 349 L CA 1.097 55.946 54.840 0.015 0.000 0.777 349 L CB -0.411 41.657 42.059 0.016 0.000 0.910 349 L HN 0.366 nan 8.230 nan 0.000 0.440 350 M N -1.004 118.594 119.600 -0.004 0.000 2.563 350 M HA -0.011 4.469 4.480 0.000 0.000 0.231 350 M C 1.882 178.172 176.300 -0.017 0.000 1.136 350 M CA 0.734 56.026 55.300 -0.014 0.000 1.026 350 M CB -0.202 32.388 32.600 -0.016 0.000 1.597 350 M HN 0.107 nan 8.290 nan 0.000 0.495 351 Q N -0.084 119.710 119.800 -0.011 0.000 2.062 351 Q HA 0.003 4.343 4.340 0.000 0.000 0.196 351 Q C -0.670 175.320 176.000 -0.018 0.000 0.967 351 Q CA 1.356 57.150 55.803 -0.014 0.000 0.832 351 Q CB -1.551 27.180 28.738 -0.011 0.000 0.899 351 Q HN 0.299 nan 8.270 nan 0.000 0.442 352 P HA -0.159 nan 4.420 nan 0.000 0.216 352 P C 1.791 179.076 177.300 -0.024 0.000 1.157 352 P CA 1.213 64.304 63.100 -0.014 0.000 0.880 352 P CB -0.073 31.622 31.700 -0.008 0.000 0.791 353 V N -0.505 119.385 119.914 -0.039 0.000 2.358 353 V HA -0.238 3.882 4.120 0.000 0.000 0.246 353 V C 2.560 178.609 176.094 -0.075 0.000 1.047 353 V CA 1.753 64.010 62.300 -0.072 0.000 1.035 353 V CB -0.877 30.895 31.823 -0.085 0.000 0.658 353 V HN 0.066 nan 8.190 nan 0.000 0.452 354 R N 0.049 120.520 120.500 -0.048 0.000 2.080 354 R HA -0.191 4.149 4.340 0.000 0.000 0.236 354 R C 2.424 178.712 176.300 -0.021 0.000 1.137 354 R CA 1.734 57.814 56.100 -0.033 0.000 0.943 354 R CB -0.382 29.905 30.300 -0.020 0.000 0.846 354 R HN 0.503 nan 8.270 nan 0.000 0.431 355 K N 0.154 120.540 120.400 -0.022 0.000 2.063 355 K HA -0.117 4.203 4.320 0.000 0.000 0.208 355 K C 2.106 178.695 176.600 -0.017 0.000 1.048 355 K CA 1.446 57.718 56.287 -0.025 0.000 0.928 355 K CB -0.198 32.281 32.500 -0.034 0.000 0.713 355 K HN 0.010 nan 8.250 nan 0.000 0.442 356 V N 2.585 122.500 119.914 0.001 0.000 2.343 356 V HA -0.264 3.856 4.120 0.000 0.000 0.247 356 V C 2.567 178.739 176.094 0.130 0.000 1.051 356 V CA 2.019 64.367 62.300 0.079 0.000 1.036 356 V CB -0.629 31.234 31.823 0.068 0.000 0.654 356 V HN 0.479 nan 8.190 nan 0.000 0.451 357 Q N 0.727 120.525 119.800 -0.003 0.000 2.378 357 Q HA -0.093 4.248 4.340 0.000 0.000 0.205 357 Q C 1.795 177.941 176.000 0.243 0.000 0.954 357 Q CA 1.665 57.493 55.803 0.043 0.000 0.901 357 Q CB -0.240 28.406 28.738 -0.153 0.000 0.981 357 Q HN 0.688 nan 8.270 nan 0.000 0.483 358 S N -0.513 115.268 115.700 0.135 0.000 2.539 358 S HA 0.518 4.988 4.470 0.000 0.000 0.221 358 S C 0.727 175.380 174.600 0.087 0.000 0.987 358 S CA -0.195 58.077 58.200 0.120 0.000 0.929 358 S CB 0.473 63.714 63.200 0.068 0.000 0.832 358 S HN 0.470 nan 8.310 nan 0.000 0.492 359 A N 2.263 125.117 122.820 0.057 0.000 2.540 359 A HA 0.416 4.737 4.320 0.000 0.000 0.239 359 A C 1.374 178.992 177.584 0.056 0.000 1.061 359 A CA 0.466 52.467 52.037 -0.061 0.000 0.758 359 A CB 0.008 18.741 19.000 -0.444 0.000 0.991 359 A HN 0.580 nan 8.150 nan 0.000 0.502 360 T N -0.586 114.005 114.554 0.062 0.000 3.022 360 T HA 0.306 4.656 4.350 0.000 0.000 0.250 360 T C 0.290 174.873 174.700 -0.195 0.000 1.060 360 T CA 0.696 62.809 62.100 0.022 0.000 1.013 360 T CB -0.195 68.718 68.868 0.074 0.000 0.982 360 T HN 0.739 nan 8.240 nan 0.000 0.508 361 H N -0.705 118.377 119.070 0.020 0.000 2.961 361 H HA 0.672 5.228 4.556 0.000 0.000 0.371 361 H C -1.601 173.690 175.328 -0.061 0.000 1.190 361 H CA -1.088 55.003 56.048 0.072 0.000 1.138 361 H CB 1.299 31.073 29.762 0.020 0.000 1.816 361 H HN 0.081 nan 8.280 nan 0.000 0.551 362 F N 0.340 120.366 119.950 0.127 0.000 2.593 362 F HA 0.464 4.991 4.527 0.000 0.000 0.320 362 F C -0.170 175.676 175.800 0.075 0.000 1.060 362 F CA -0.908 57.144 58.000 0.087 0.000 0.940 362 F CB 2.098 41.135 39.000 0.062 0.000 1.268 362 F HN 0.260 nan 8.300 nan 0.000 0.475 363 K N 2.222 122.756 120.400 0.224 0.000 2.323 363 K HA 0.371 4.691 4.320 0.000 0.000 0.259 363 K C -0.871 175.805 176.600 0.125 0.000 0.947 363 K CA -0.728 55.640 56.287 0.136 0.000 0.819 363 K CB 1.117 33.661 32.500 0.074 0.000 1.109 363 K HN 0.545 nan 8.250 nan 0.000 0.429 364 K N 2.898 123.353 120.400 0.092 0.000 2.447 364 K HA 0.106 4.426 4.320 0.000 0.000 0.281 364 K C -0.128 176.502 176.600 0.051 0.000 1.031 364 K CA -0.101 56.226 56.287 0.066 0.000 1.019 364 K CB 0.691 33.219 32.500 0.046 0.000 0.918 364 K HN 0.489 nan 8.250 nan 0.000 0.476 365 V N 0.236 120.177 119.914 0.046 0.000 3.206 365 V HA 0.604 4.724 4.120 0.000 0.000 0.305 365 V C -1.190 174.917 176.094 0.021 0.000 1.257 365 V CA -1.395 60.923 62.300 0.031 0.000 1.057 365 V CB 1.977 33.819 31.823 0.033 0.000 1.075 365 V HN 0.870 nan 8.190 nan 0.000 0.443 366 R N 0.968 121.473 120.500 0.008 0.000 2.514 366 R HA 0.929 5.269 4.340 0.000 0.000 0.301 366 R C -0.154 176.141 176.300 -0.009 0.000 0.962 366 R CA 0.511 56.607 56.100 -0.006 0.000 0.882 366 R CB 1.649 31.939 30.300 -0.017 0.000 1.143 366 R HN 1.791 nan 8.270 nan 0.000 0.452 367 G N 2.644 111.435 108.800 -0.015 0.000 2.548 367 G HA2 0.420 4.380 3.960 0.000 0.000 0.301 367 G HA3 0.420 4.380 3.960 0.000 0.000 0.301 367 G C -3.102 171.787 174.900 -0.017 0.000 1.349 367 G CA -1.307 43.786 45.100 -0.011 0.000 0.792 367 G HN 0.478 nan 8.290 nan 0.000 0.481 368 P HA 0.339 nan 4.420 nan 0.000 0.279 368 P C 0.307 177.622 177.300 0.025 0.000 1.239 368 P CA -0.208 62.892 63.100 0.001 0.000 0.789 368 P CB 1.463 33.169 31.700 0.010 0.000 0.933 369 S N 2.888 118.620 115.700 0.052 0.000 2.558 369 S HA -0.027 4.443 4.470 0.000 0.000 0.287 369 S C 1.258 175.896 174.600 0.064 0.000 1.321 369 S CA 0.041 58.298 58.200 0.096 0.000 1.048 369 S CB 0.153 63.468 63.200 0.191 0.000 0.844 369 S HN 0.314 nan 8.310 nan 0.000 0.512 370 R N 2.821 123.353 120.500 0.054 0.000 2.189 370 R HA 0.018 4.358 4.340 0.000 0.000 0.218 370 R C 2.208 178.529 176.300 0.035 0.000 1.074 370 R CA 1.111 57.233 56.100 0.038 0.000 0.991 370 R CB -0.420 29.898 30.300 0.031 0.000 0.883 370 R HN 0.741 nan 8.270 nan 0.000 0.457 371 A N 0.386 123.230 122.820 0.041 0.000 1.943 371 A HA -0.026 4.294 4.320 0.000 0.000 0.213 371 A C 0.444 178.045 177.584 0.028 0.000 1.181 371 A CA 0.642 52.695 52.037 0.027 0.000 0.653 371 A CB 0.491 19.500 19.000 0.015 0.000 0.833 371 A HN 0.110 nan 8.150 nan 0.000 0.451 372 D N -1.818 118.612 120.400 0.049 0.000 2.470 372 D HA 0.210 4.850 4.640 0.000 0.000 0.233 372 D C -2.601 173.746 176.300 0.078 0.000 1.372 372 D CA -1.148 52.885 54.000 0.054 0.000 0.994 372 D CB 1.759 42.588 40.800 0.049 0.000 1.377 372 D HN -0.018 nan 8.370 nan 0.000 0.586 373 P HA -0.005 nan 4.420 nan 0.000 0.237 373 P C 0.666 177.993 177.300 0.045 0.000 1.178 373 P CA 0.149 63.275 63.100 0.044 0.000 0.766 373 P CB 0.593 32.311 31.700 0.029 0.000 0.876 374 N N -0.493 118.242 118.700 0.059 0.000 2.381 374 N HA -0.121 4.620 4.740 0.000 0.000 0.182 374 N C 0.524 176.092 175.510 0.097 0.000 1.025 374 N CA 0.878 53.965 53.050 0.063 0.000 0.888 374 N CB -0.772 37.750 38.487 0.057 0.000 0.965 374 N HN 0.424 nan 8.380 nan 0.000 0.438 375 H N -0.080 118.993 119.070 0.006 0.000 2.504 375 H HA 0.428 4.984 4.556 0.000 0.000 0.322 375 H C -0.929 174.403 175.328 0.008 0.000 1.055 375 H CA -0.651 55.401 56.048 0.006 0.000 1.231 375 H CB 0.438 30.203 29.762 0.006 0.000 1.417 375 H HN -0.185 nan 8.280 nan 0.000 0.472 376 L N 5.942 126.880 121.223 -0.474 0.000 2.276 376 L HA 0.309 4.649 4.340 0.000 0.000 0.286 376 L C -0.401 176.191 176.870 -0.464 0.000 1.061 376 L CA -0.462 54.178 54.840 -0.334 0.000 0.807 376 L CB 1.340 43.294 42.059 -0.174 0.000 1.177 376 L HN 0.434 nan 8.230 nan 0.000 0.429 377 V N 2.152 121.938 119.914 -0.213 0.000 2.617 377 V HA 0.213 4.333 4.120 0.000 0.000 0.298 377 V C 0.437 176.497 176.094 -0.056 0.000 1.048 377 V CA -0.347 61.898 62.300 -0.092 0.000 0.964 377 V CB 1.715 33.550 31.823 0.021 0.000 1.004 377 V HN 0.718 nan 8.190 nan 0.000 0.466 378 D N 1.462 121.847 120.400 -0.025 0.000 2.360 378 D HA 0.083 4.723 4.640 0.000 0.000 0.210 378 D C 0.192 176.492 176.300 -0.001 0.000 1.047 378 D CA 0.455 54.444 54.000 -0.019 0.000 0.854 378 D CB 0.474 41.264 40.800 -0.016 0.000 0.936 378 D HN 0.843 nan 8.370 nan 0.000 0.514 379 D N -0.077 120.329 120.400 0.009 0.000 3.404 379 D HA 0.046 4.686 4.640 0.000 0.000 0.329 379 D C 0.346 176.659 176.300 0.023 0.000 1.421 379 D CA -0.283 53.727 54.000 0.016 0.000 0.742 379 D CB -0.711 40.098 40.800 0.014 0.000 1.290 379 D HN 0.051 nan 8.370 nan 0.000 0.600 380 L N -0.171 121.068 121.223 0.028 0.000 2.479 380 L HA 0.296 4.637 4.340 0.000 0.000 0.270 380 L C 0.374 177.280 176.870 0.060 0.000 1.236 380 L CA -0.109 54.755 54.840 0.040 0.000 0.823 380 L CB 0.415 42.501 42.059 0.043 0.000 1.098 380 L HN 0.039 nan 8.230 nan 0.000 0.500 381 L N 0.728 121.998 121.223 0.078 0.000 2.365 381 L HA 0.538 4.878 4.340 0.000 0.000 0.273 381 L C -0.233 176.816 176.870 0.299 0.000 1.000 381 L CA -0.113 54.815 54.840 0.146 0.000 0.819 381 L CB 2.129 44.208 42.059 0.033 0.000 1.284 381 L HN 0.496 nan 8.230 nan 0.000 0.418 382 T N 3.146 117.932 114.554 0.387 0.000 2.886 382 T HA 0.509 4.860 4.350 0.000 0.000 0.292 382 T C -2.739 172.030 174.700 0.115 0.000 1.012 382 T CA -1.635 60.633 62.100 0.280 0.000 0.982 382 T CB 2.039 70.979 68.868 0.120 0.000 1.018 382 T HN 0.136 nan 8.240 nan 0.000 0.451 383 P HA 0.272 nan 4.420 nan 0.000 0.266 383 P C -0.702 176.433 177.300 -0.276 0.000 1.195 383 P CA -0.261 62.442 63.100 -0.661 0.000 0.768 383 P CB 0.099 31.526 31.700 -0.454 0.000 0.838 384 C N 0.193 119.352 119.300 -0.235 0.000 3.239 384 C HA 0.686 5.146 4.460 0.000 0.000 0.317 384 C C -0.128 174.813 174.990 -0.081 0.000 1.310 384 C CA -0.823 58.132 59.018 -0.104 0.000 1.371 384 C CB 1.129 28.841 27.740 -0.047 0.000 1.714 384 C HN 0.597 nan 8.230 nan 0.000 0.473 385 S N 1.596 117.250 115.700 -0.076 0.000 2.572 385 S HA 0.347 4.817 4.470 0.000 0.000 0.279 385 S C -1.733 172.771 174.600 -0.159 0.000 1.341 385 S CA -0.251 57.897 58.200 -0.086 0.000 1.043 385 S CB 0.243 63.402 63.200 -0.069 0.000 0.887 385 S HN 0.773 nan 8.310 nan 0.000 0.516 386 P HA -0.067 nan 4.420 nan 0.000 0.216 386 P C 0.711 177.711 177.300 -0.499 0.000 1.167 386 P CA 1.739 64.491 63.100 -0.580 0.000 0.914 386 P CB -0.357 31.145 31.700 -0.330 0.000 0.793 387 G N -0.399 108.254 108.800 -0.244 0.000 2.335 387 G HA2 0.482 4.442 3.960 0.000 0.000 0.314 387 G HA3 0.482 4.442 3.960 0.000 0.000 0.314 387 G C -0.991 173.848 174.900 -0.102 0.000 1.129 387 G CA -0.052 44.956 45.100 -0.152 0.000 0.912 387 G HN -0.063 nan 8.290 nan 0.000 0.443 388 D N 1.306 121.661 120.400 -0.074 0.000 2.694 388 D HA 0.232 4.873 4.640 0.000 0.000 0.260 388 D C -2.766 173.521 176.300 -0.022 0.000 1.250 388 D CA -0.819 53.155 54.000 -0.044 0.000 0.763 388 D CB 1.942 42.717 40.800 -0.042 0.000 1.311 388 D HN 0.077 nan 8.370 nan 0.000 0.420 389 P HA 0.252 nan 4.420 nan 0.000 0.258 389 P C 0.691 177.996 177.300 0.008 0.000 1.214 389 P CA 0.730 63.828 63.100 -0.003 0.000 0.872 389 P CB -0.095 31.603 31.700 -0.003 0.000 0.890 390 G N 2.953 111.762 108.800 0.016 0.000 2.157 390 G HA2 -0.195 3.766 3.960 0.000 0.000 0.239 390 G HA3 -0.195 3.766 3.960 0.000 0.000 0.239 390 G C 0.445 175.377 174.900 0.053 0.000 0.982 390 G CA -0.183 44.937 45.100 0.032 0.000 0.650 390 G HN 0.807 nan 8.290 nan 0.000 0.527 391 A N 1.364 124.210 122.820 0.043 0.000 2.752 391 A HA 0.521 4.842 4.320 0.000 0.000 0.292 391 A C 0.895 178.568 177.584 0.150 0.000 1.597 391 A CA 0.185 52.265 52.037 0.071 0.000 1.241 391 A CB -0.235 18.754 19.000 -0.019 0.000 1.061 391 A HN 0.490 nan 8.150 nan 0.000 0.576 392 I N 1.521 122.193 120.570 0.170 0.000 2.575 392 I HA 0.078 4.248 4.170 0.000 0.000 0.285 392 I C 0.875 177.127 176.117 0.225 0.000 1.085 392 I CA 0.203 61.608 61.300 0.175 0.000 1.403 392 I CB 0.996 39.064 38.000 0.113 0.000 1.409 392 I HN 0.730 nan 8.210 nan 0.000 0.557 393 E N 8.370 128.649 120.200 0.130 0.000 2.146 393 E HA 0.576 4.926 4.350 0.000 0.000 0.282 393 E C -0.907 175.626 176.600 -0.111 0.000 0.989 393 E CA -0.416 55.881 56.400 -0.171 0.000 0.799 393 E CB 0.788 30.356 29.700 -0.221 0.000 1.088 393 E HN 0.594 nan 8.360 nan 0.000 0.397 394 M N 1.256 120.803 119.600 -0.088 0.000 2.918 394 M HA 0.308 4.789 4.480 0.000 0.000 0.272 394 M C -1.033 175.318 176.300 0.086 0.000 1.082 394 M CA -0.988 54.297 55.300 -0.025 0.000 0.799 394 M CB 1.555 34.132 32.600 -0.039 0.000 1.659 394 M HN 0.385 nan 8.290 nan 0.000 0.533 395 T N -2.435 112.117 114.554 -0.002 0.000 2.919 395 T HA 0.504 4.854 4.350 0.000 0.000 0.282 395 T C 0.971 175.642 174.700 -0.047 0.000 1.020 395 T CA -0.316 61.836 62.100 0.087 0.000 0.994 395 T CB 1.072 69.885 68.868 -0.092 0.000 1.180 395 T HN 1.095 nan 8.240 nan 0.000 0.566 396 W N 0.345 121.689 121.300 0.075 0.000 2.392 396 W HA -0.068 4.592 4.660 0.000 0.000 0.279 396 W C 1.402 177.868 176.519 -0.089 0.000 1.225 396 W CA 0.606 57.922 57.345 -0.048 0.000 1.233 396 W CB -1.193 28.317 29.460 0.083 0.000 1.122 396 W HN 0.468 nan 8.180 nan 0.000 0.561 397 M N 1.206 120.320 119.600 -0.809 0.000 2.446 397 M HA -0.114 4.367 4.480 0.000 0.000 0.263 397 M C 0.482 176.592 176.300 -0.317 0.000 1.066 397 M CA 1.587 56.462 55.300 -0.709 0.000 1.087 397 M CB -0.785 31.341 32.600 -0.791 0.000 1.406 397 M HN -0.015 nan 8.290 nan 0.000 0.459 398 D N 0.215 120.458 120.400 -0.261 0.000 2.398 398 D HA 0.142 4.782 4.640 0.000 0.000 0.210 398 D C 0.259 176.444 176.300 -0.193 0.000 1.094 398 D CA 0.211 54.096 54.000 -0.192 0.000 0.839 398 D CB 0.836 41.533 40.800 -0.173 0.000 0.963 398 D HN 0.155 nan 8.370 nan 0.000 0.506 399 V N 3.354 123.133 119.914 -0.225 0.000 2.385 399 V HA 0.190 4.310 4.120 0.000 0.000 0.269 399 V C -1.996 174.047 176.094 -0.085 0.000 1.043 399 V CA -1.441 60.725 62.300 -0.223 0.000 0.906 399 V CB 0.963 32.560 31.823 -0.377 0.000 0.995 399 V HN -0.123 nan 8.190 nan 0.000 0.467 400 P HA 0.104 nan 4.420 nan 0.000 0.267 400 P C 1.214 178.513 177.300 -0.000 0.000 1.200 400 P CA 0.266 63.352 63.100 -0.024 0.000 0.772 400 P CB 0.728 32.414 31.700 -0.023 0.000 0.855 401 G N 2.733 111.543 108.800 0.017 0.000 2.529 401 G HA2 -0.292 3.669 3.960 0.000 0.000 0.219 401 G HA3 -0.292 3.669 3.960 0.000 0.000 0.219 401 G C 0.946 175.859 174.900 0.022 0.000 1.177 401 G CA 1.041 46.158 45.100 0.028 0.000 0.773 401 G HN 0.662 nan 8.290 nan 0.000 0.573 402 D N -0.158 120.252 120.400 0.017 0.000 2.378 402 D HA 0.003 4.644 4.640 0.000 0.000 0.227 402 D C 1.608 177.920 176.300 0.021 0.000 1.012 402 D CA 0.549 54.561 54.000 0.020 0.000 0.905 402 D CB 0.028 40.840 40.800 0.019 0.000 0.895 402 D HN 0.182 nan 8.370 nan 0.000 0.532 403 K N -0.187 120.221 120.400 0.013 0.000 2.399 403 K HA 0.157 4.477 4.320 0.000 0.000 0.196 403 K C 0.701 177.316 176.600 0.024 0.000 1.103 403 K CA -0.573 55.721 56.287 0.012 0.000 0.986 403 K CB 0.142 32.638 32.500 -0.006 0.000 0.952 403 K HN 0.157 nan 8.250 nan 0.000 0.541 404 L N 2.364 123.604 121.223 0.029 0.000 2.559 404 L HA 0.032 4.373 4.340 0.000 0.000 0.274 404 L C -0.409 176.511 176.870 0.083 0.000 1.205 404 L CA 0.188 55.068 54.840 0.067 0.000 0.907 404 L CB 0.110 42.211 42.059 0.071 0.000 1.153 404 L HN -0.040 nan 8.230 nan 0.000 0.490 405 L N 6.144 127.438 121.223 0.118 0.000 2.384 405 L HA 0.388 4.728 4.340 0.000 0.000 0.261 405 L C -0.246 176.685 176.870 0.102 0.000 1.024 405 L CA -0.318 54.577 54.840 0.092 0.000 0.899 405 L CB 0.608 42.714 42.059 0.077 0.000 1.243 405 L HN 0.743 nan 8.230 nan 0.000 0.449 406 E N 5.433 125.682 120.200 0.081 0.000 2.383 406 E HA 0.285 4.635 4.350 0.000 0.000 0.264 406 E C -2.538 174.082 176.600 0.034 0.000 1.050 406 E CA -1.423 55.013 56.400 0.060 0.000 0.896 406 E CB 0.016 29.740 29.700 0.041 0.000 0.982 406 E HN 0.362 nan 8.360 nan 0.000 0.424 407 P HA 0.037 nan 4.420 nan 0.000 0.271 407 P C 0.020 177.322 177.300 0.004 0.000 1.244 407 P CA -0.387 62.716 63.100 0.005 0.000 0.793 407 P CB 0.546 32.241 31.700 -0.009 0.000 0.984 408 V N -1.914 117.999 119.914 -0.000 0.000 2.834 408 V HA 0.350 4.470 4.120 0.000 0.000 0.313 408 V C 0.290 176.381 176.094 -0.005 0.000 1.060 408 V CA -1.092 61.209 62.300 0.002 0.000 0.989 408 V CB 1.132 32.958 31.823 0.005 0.000 1.041 408 V HN 0.282 nan 8.190 nan 0.000 0.459 409 V N 3.868 123.782 119.914 0.001 0.000 2.625 409 V HA 0.227 4.347 4.120 0.000 0.000 0.305 409 V C 0.911 176.991 176.094 -0.024 0.000 1.055 409 V CA 1.238 63.535 62.300 -0.004 0.000 1.209 409 V CB 0.001 31.833 31.823 0.015 0.000 0.877 409 V HN 1.313 nan 8.190 nan 0.000 0.489 410 S N 4.586 120.263 115.700 -0.039 0.000 2.689 410 S HA 0.575 5.045 4.470 0.000 0.000 0.306 410 S C 0.509 175.052 174.600 -0.095 0.000 1.104 410 S CA -0.677 57.484 58.200 -0.065 0.000 0.973 410 S CB 1.705 64.872 63.200 -0.055 0.000 1.121 410 S HN 0.590 nan 8.310 nan 0.000 0.523 411 M N 2.199 121.721 119.600 -0.131 0.000 2.202 411 M HA -0.075 4.406 4.480 0.000 0.000 0.262 411 M C 1.977 178.206 176.300 -0.119 0.000 1.063 411 M CA 2.377 57.578 55.300 -0.165 0.000 1.097 411 M CB -0.848 31.637 32.600 -0.191 0.000 1.382 411 M HN 0.887 nan 8.290 nan 0.000 0.413 412 S N -0.937 114.710 115.700 -0.087 0.000 2.414 412 S HA -0.105 4.365 4.470 0.000 0.000 0.227 412 S C 1.618 176.186 174.600 -0.054 0.000 1.022 412 S CA 0.991 59.150 58.200 -0.068 0.000 0.958 412 S CB -0.748 62.419 63.200 -0.056 0.000 0.797 412 S HN 0.500 nan 8.310 nan 0.000 0.493 413 D N 2.101 122.472 120.400 -0.047 0.000 2.126 413 D HA -0.134 4.506 4.640 0.000 0.000 0.190 413 D C 2.074 178.358 176.300 -0.026 0.000 1.001 413 D CA 1.587 55.569 54.000 -0.031 0.000 0.841 413 D CB -0.334 40.452 40.800 -0.023 0.000 0.949 413 D HN 0.374 nan 8.370 nan 0.000 0.446 414 M N -0.025 119.548 119.600 -0.046 0.000 2.086 414 M HA -0.084 4.396 4.480 0.000 0.000 0.261 414 M C 2.640 178.916 176.300 -0.040 0.000 1.067 414 M CA 0.818 56.100 55.300 -0.030 0.000 1.116 414 M CB -0.895 31.658 32.600 -0.079 0.000 1.348 414 M HN 0.056 nan 8.290 nan 0.000 0.407 415 L N -0.574 120.602 121.223 -0.079 0.000 2.043 415 L HA -0.262 4.079 4.340 0.000 0.000 0.212 415 L C 2.836 179.687 176.870 -0.031 0.000 1.075 415 L CA 1.412 56.211 54.840 -0.068 0.000 0.752 415 L CB -0.734 41.278 42.059 -0.079 0.000 0.891 415 L HN 0.337 nan 8.230 nan 0.000 0.432 416 R N -0.339 120.148 120.500 -0.022 0.000 2.073 416 R HA -0.151 4.190 4.340 0.000 0.000 0.234 416 R C 2.487 178.793 176.300 0.011 0.000 1.134 416 R CA 1.879 57.975 56.100 -0.006 0.000 0.952 416 R CB -0.159 30.136 30.300 -0.009 0.000 0.850 416 R HN 0.274 nan 8.270 nan 0.000 0.433 417 S N 1.211 116.922 115.700 0.018 0.000 2.370 417 S HA -0.161 4.310 4.470 0.000 0.000 0.226 417 S C 1.730 176.362 174.600 0.053 0.000 1.033 417 S CA 1.123 59.345 58.200 0.037 0.000 1.011 417 S CB -0.341 62.888 63.200 0.049 0.000 0.852 417 S HN 0.242 nan 8.310 nan 0.000 0.457 418 L N 2.596 123.845 121.223 0.043 0.000 1.989 418 L HA -0.101 4.239 4.340 0.000 0.000 0.211 418 L C 2.428 179.333 176.870 0.059 0.000 1.071 418 L CA 2.473 57.335 54.840 0.037 0.000 0.749 418 L CB -1.431 40.610 42.059 -0.029 0.000 0.890 418 L HN 0.419 nan 8.230 nan 0.000 0.431 419 S N -1.184 114.537 115.700 0.034 0.000 2.442 419 S HA -0.172 4.298 4.470 0.000 0.000 0.236 419 S C 1.514 176.147 174.600 0.055 0.000 1.007 419 S CA 1.433 59.658 58.200 0.043 0.000 0.965 419 S CB -1.075 62.137 63.200 0.020 0.000 0.773 419 S HN 0.718 nan 8.310 nan 0.000 0.504 420 N N 0.563 119.295 118.700 0.053 0.000 2.322 420 N HA 0.149 4.889 4.740 0.000 0.000 0.194 420 N C -0.842 174.708 175.510 0.067 0.000 1.126 420 N CA 0.175 53.255 53.050 0.050 0.000 0.845 420 N CB 0.534 39.042 38.487 0.034 0.000 0.976 420 N HN 0.255 nan 8.380 nan 0.000 0.475 421 T N 0.409 115.028 114.554 0.109 0.000 2.881 421 T HA 0.300 4.650 4.350 0.000 0.000 0.291 421 T C -0.422 174.395 174.700 0.196 0.000 0.990 421 T CA -0.675 61.507 62.100 0.137 0.000 0.976 421 T CB 2.054 71.021 68.868 0.166 0.000 0.970 421 T HN -0.094 nan 8.240 nan 0.000 0.438 422 K N 3.279 123.728 120.400 0.082 0.000 2.098 422 K HA 0.522 4.842 4.320 0.000 0.000 0.258 422 K C -2.242 174.229 176.600 -0.215 0.000 0.973 422 K CA -2.146 54.136 56.287 -0.010 0.000 0.898 422 K CB 0.733 33.223 32.500 -0.017 0.000 1.057 422 K HN 0.320 nan 8.250 nan 0.000 0.447 423 P HA -0.036 nan 4.420 nan 0.000 0.268 423 P C -0.043 177.100 177.300 -0.262 0.000 1.208 423 P CA 0.031 62.736 63.100 -0.658 0.000 0.777 423 P CB 0.718 31.984 31.700 -0.722 0.000 0.875 424 T N -0.046 114.399 114.554 -0.183 0.000 2.978 424 T HA 0.058 4.408 4.350 0.000 0.000 0.262 424 T C 0.785 175.452 174.700 -0.055 0.000 1.063 424 T CA 0.618 62.666 62.100 -0.088 0.000 1.140 424 T CB 0.042 68.875 68.868 -0.058 0.000 0.886 424 T HN 0.176 nan 8.240 nan 0.000 0.470 425 V N 4.143 124.020 119.914 -0.061 0.000 2.407 425 V HA 0.416 4.537 4.120 0.000 0.000 0.278 425 V C -0.008 176.077 176.094 -0.015 0.000 1.037 425 V CA -1.182 61.110 62.300 -0.014 0.000 0.900 425 V CB 1.095 32.920 31.823 0.003 0.000 0.983 425 V HN 0.527 nan 8.190 nan 0.000 0.459 426 N N 2.545 121.256 118.700 0.018 0.000 2.563 426 N HA 0.268 5.008 4.740 0.000 0.000 0.288 426 N C 0.768 176.306 175.510 0.046 0.000 1.246 426 N CA -0.856 52.209 53.050 0.026 0.000 0.946 426 N CB 0.793 39.301 38.487 0.036 0.000 1.213 426 N HN 0.545 nan 8.380 nan 0.000 0.578 427 E N -1.314 118.916 120.200 0.050 0.000 2.118 427 E HA -0.317 4.033 4.350 0.000 0.000 0.195 427 E C 1.248 177.884 176.600 0.061 0.000 0.992 427 E CA 1.018 57.448 56.400 0.050 0.000 0.804 427 E CB -0.221 29.507 29.700 0.048 0.000 0.741 427 E HN 0.663 nan 8.360 nan 0.000 0.458 428 H N 0.432 119.499 119.070 -0.005 0.000 2.421 428 H HA -0.119 4.438 4.556 0.000 0.000 0.298 428 H C 1.347 176.663 175.328 -0.021 0.000 1.087 428 H CA 1.580 57.615 56.048 -0.021 0.000 1.330 428 H CB 0.307 30.053 29.762 -0.026 0.000 1.388 428 H HN 0.264 nan 8.280 nan 0.000 0.526 429 D N 0.682 121.051 120.400 -0.051 0.000 2.084 429 D HA -0.126 4.514 4.640 0.000 0.000 0.196 429 D C 2.491 178.776 176.300 -0.024 0.000 0.985 429 D CA 0.886 54.860 54.000 -0.043 0.000 0.826 429 D CB -0.122 40.719 40.800 0.069 0.000 0.978 429 D HN 0.388 nan 8.370 nan 0.000 0.456 430 L N 0.650 121.881 121.223 0.014 0.000 2.141 430 L HA -0.097 4.243 4.340 0.000 0.000 0.209 430 L C 2.638 179.502 176.870 -0.010 0.000 1.094 430 L CA 0.458 55.327 54.840 0.047 0.000 0.763 430 L CB -0.290 41.805 42.059 0.060 0.000 0.908 430 L HN -0.004 nan 8.230 nan 0.000 0.437 431 L N -0.251 120.931 121.223 -0.067 0.000 2.027 431 L HA -0.227 4.113 4.340 0.000 0.000 0.206 431 L C 2.698 179.479 176.870 -0.148 0.000 1.074 431 L CA 1.305 56.089 54.840 -0.092 0.000 0.745 431 L CB -0.362 41.649 42.059 -0.081 0.000 0.898 431 L HN 0.205 nan 8.230 nan 0.000 0.433 432 K N 0.385 120.600 120.400 -0.308 0.000 2.113 432 K HA -0.215 4.105 4.320 0.000 0.000 0.208 432 K C 2.022 178.510 176.600 -0.185 0.000 1.047 432 K CA 1.440 57.462 56.287 -0.442 0.000 0.928 432 K CB -0.163 31.837 32.500 -0.835 0.000 0.716 432 K HN 0.172 nan 8.250 nan 0.000 0.446 433 L N 0.287 121.548 121.223 0.064 0.000 2.141 433 L HA -0.151 4.189 4.340 0.000 0.000 0.209 433 L C 2.482 179.496 176.870 0.240 0.000 1.094 433 L CA 1.258 56.296 54.840 0.329 0.000 0.763 433 L CB -0.288 41.998 42.059 0.378 0.000 0.908 433 L HN 0.183 nan 8.230 nan 0.000 0.437 434 K N 0.417 120.857 120.400 0.068 0.000 2.057 434 K HA -0.251 4.069 4.320 0.000 0.000 0.207 434 K C 2.174 178.823 176.600 0.082 0.000 1.049 434 K CA 1.377 57.682 56.287 0.029 0.000 0.931 434 K CB 0.079 32.560 32.500 -0.031 0.000 0.714 434 K HN -0.083 nan 8.250 nan 0.000 0.440 435 K N 0.358 120.793 120.400 0.057 0.000 2.015 435 K HA -0.225 4.095 4.320 0.000 0.000 0.216 435 K C 1.805 178.485 176.600 0.133 0.000 1.052 435 K CA 2.122 58.435 56.287 0.043 0.000 0.937 435 K CB -0.624 31.864 32.500 -0.020 0.000 0.719 435 K HN 0.219 nan 8.250 nan 0.000 0.446 436 F N 1.139 121.175 119.950 0.143 0.000 2.091 436 F HA -0.276 4.251 4.527 0.000 0.000 0.299 436 F C 1.935 177.857 175.800 0.204 0.000 1.103 436 F CA 2.337 60.493 58.000 0.261 0.000 1.228 436 F CB -0.780 38.407 39.000 0.312 0.000 0.984 436 F HN 0.074 nan 8.300 nan 0.000 0.477 437 T N -0.122 114.630 114.554 0.330 0.000 2.720 437 T HA -0.199 4.151 4.350 0.000 0.000 0.268 437 T C 1.633 176.357 174.700 0.039 0.000 1.037 437 T CA 1.757 63.999 62.100 0.237 0.000 1.144 437 T CB -0.308 68.734 68.868 0.290 0.000 0.864 437 T HN 0.389 nan 8.240 nan 0.000 0.444 438 E N 1.194 121.400 120.200 0.009 0.000 1.997 438 E HA -0.108 4.242 4.350 0.000 0.000 0.196 438 E C 1.482 177.999 176.600 -0.138 0.000 0.990 438 E CA 1.191 57.562 56.400 -0.050 0.000 0.845 438 E CB -0.112 29.560 29.700 -0.046 0.000 0.795 438 E HN 0.559 nan 8.360 nan 0.000 0.479 439 D N -0.831 119.441 120.400 -0.212 0.000 2.403 439 D HA -0.101 4.539 4.640 0.000 0.000 0.260 439 D C 0.293 176.110 176.300 -0.805 0.000 1.243 439 D CA 0.626 54.379 54.000 -0.411 0.000 0.918 439 D CB -0.354 40.211 40.800 -0.390 0.000 0.939 439 D HN 0.205 nan 8.370 nan 0.000 0.507 440 F N -1.194 118.576 119.950 -0.300 0.000 2.495 440 F HA 0.332 4.859 4.527 0.000 0.000 0.326 440 F C 1.879 177.536 175.800 -0.238 0.000 0.815 440 F CA 0.265 58.060 58.000 -0.341 0.000 1.045 440 F CB 0.227 38.828 39.000 -0.666 0.000 0.946 440 F HN 0.234 nan 8.300 nan 0.000 0.683 441 G N 1.189 109.957 108.800 -0.052 0.000 2.564 441 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 441 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 441 G C -0.520 174.402 174.900 0.038 0.000 1.242 441 G CA -0.294 44.811 45.100 0.009 0.000 0.951 441 G HN 0.269 nan 8.290 nan 0.000 0.564 442 Q N 1.026 120.871 119.800 0.075 0.000 2.230 442 Q HA 0.559 4.899 4.340 0.000 0.000 0.253 442 Q C 0.156 176.217 176.000 0.102 0.000 0.919 442 Q CA 0.312 56.175 55.803 0.099 0.000 0.908 442 Q CB 1.015 29.816 28.738 0.104 0.000 1.245 442 Q HN 0.699 nan 8.270 nan 0.000 0.437 443 E N 0.084 120.355 120.200 0.118 0.000 2.291 443 E HA -0.203 4.147 4.350 0.000 0.000 0.181 443 E C -0.346 176.317 176.600 0.105 0.000 1.480 443 E CA 0.492 56.962 56.400 0.117 0.000 0.674 443 E CB -1.381 28.394 29.700 0.125 0.000 1.108 443 E HN 0.700 nan 8.360 nan 0.000 0.357 444 G N 0.000 108.870 108.800 0.117 0.000 5.446 444 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 444 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 444 G CA 0.000 45.218 45.100 0.196 0.000 0.502 444 G HN 0.000 nan 8.290 nan 0.000 0.925