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 3obv_1_A DATA FIRST_RESID 131 DATA SEQUENCE ESSRSAMMYI QELRSGLRDM HLLSCLESLR VSLNNNPVSW VQTFGAEGLA DATA SEQUENCE SLLDILKRLH DEKEETSGNY DSRNQHEIIR CLKAFMNNKF GIKTMLETEE DATA SEQUENCE GILLLVRAMD PAVPNMMIDA AKLLSALCIL PQPEDMNERV LEAMTERAEM DATA SEQUENCE DEVERFQPLL DGLKSGTSIA LKVGCLQLIN ALITPAEELD FRVHIRSELM DATA SEQUENCE RLGLHQVLQE LREIENEDMK VQLCVFDEQG DEDFFDLKGR LDDIRMEMDD DATA SEQUENCE FGEVFQIILN TVKDSKAEPH FLSILQHLLL VRNDYEARPQ YYKLIEECVS DATA SEQUENCE QIVLHKNGTD PDFKCRHLQI DI 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 131 E HA 0.000 nan 4.350 nan 0.000 0.291 131 E C 0.000 176.638 176.600 0.062 0.000 1.382 131 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 131 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 132 S N 1.032 116.791 115.700 0.098 0.000 2.550 132 S HA 0.000 4.471 4.470 0.001 0.000 0.285 132 S C 1.023 175.822 174.600 0.332 0.000 1.326 132 S CA 0.894 59.191 58.200 0.163 0.000 1.037 132 S CB 1.012 64.284 63.200 0.120 0.000 0.838 132 S HN 0.209 nan 8.310 nan 0.000 0.519 133 S N 0.285 116.129 115.700 0.240 0.000 2.517 133 S HA 0.094 4.564 4.470 0.001 0.000 0.214 133 S C 1.709 176.373 174.600 0.108 0.000 0.991 133 S CA -0.213 58.113 58.200 0.210 0.000 0.906 133 S CB -0.137 63.131 63.200 0.114 0.000 0.789 133 S HN 0.646 nan 8.310 nan 0.000 0.513 134 R N 1.143 121.710 120.500 0.112 0.000 2.119 134 R HA -0.013 4.328 4.340 0.001 0.000 0.222 134 R C 2.238 178.588 176.300 0.083 0.000 1.088 134 R CA 1.553 57.691 56.100 0.064 0.000 0.984 134 R CB -0.384 29.942 30.300 0.044 0.000 0.884 134 R HN 0.565 nan 8.270 nan 0.000 0.447 135 S N -0.122 115.675 115.700 0.162 0.000 2.447 135 S HA -0.044 4.426 4.470 0.001 0.000 0.233 135 S C 2.033 176.793 174.600 0.267 0.000 1.006 135 S CA 0.831 59.116 58.200 0.140 0.000 0.957 135 S CB 0.016 63.314 63.200 0.163 0.000 0.773 135 S HN 0.388 nan 8.310 nan 0.000 0.507 136 A N 1.649 124.639 122.820 0.282 0.000 2.015 136 A HA 0.161 4.481 4.320 0.001 0.000 0.219 136 A C 2.242 179.896 177.584 0.117 0.000 1.163 136 A CA 1.323 53.355 52.037 -0.009 0.000 0.646 136 A CB -0.519 17.899 19.000 -0.970 0.000 0.806 136 A HN 0.500 nan 8.150 nan 0.000 0.448 137 M N -1.225 118.406 119.600 0.052 0.000 2.334 137 M HA 0.069 4.549 4.480 0.001 0.000 0.266 137 M C 1.957 178.299 176.300 0.070 0.000 1.082 137 M CA 0.967 56.291 55.300 0.040 0.000 1.141 137 M CB -0.874 31.728 32.600 0.002 0.000 1.380 137 M HN 0.322 nan 8.290 nan 0.000 0.440 138 M N -1.149 118.486 119.600 0.058 0.000 2.132 138 M HA -0.167 4.314 4.480 0.001 0.000 0.263 138 M C 2.132 178.482 176.300 0.083 0.000 1.065 138 M CA 1.565 56.875 55.300 0.017 0.000 1.122 138 M CB -1.342 31.212 32.600 -0.076 0.000 1.365 138 M HN 0.146 nan 8.290 nan 0.000 0.411 139 Y N 0.833 121.233 120.300 0.168 0.000 2.165 139 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 139 Y C 2.417 178.438 175.900 0.202 0.000 1.155 139 Y CA 1.267 59.495 58.100 0.213 0.000 1.164 139 Y CB -0.956 37.690 38.460 0.310 0.000 0.978 139 Y HN 0.180 nan 8.280 nan 0.000 0.513 140 I N -0.429 120.341 120.570 0.334 0.000 2.423 140 I HA -0.341 3.830 4.170 0.001 0.000 0.254 140 I C 2.454 178.623 176.117 0.087 0.000 1.151 140 I CA 1.541 62.922 61.300 0.135 0.000 1.421 140 I CB -0.379 37.615 38.000 -0.010 0.000 1.079 140 I HN 0.342 nan 8.210 nan 0.000 0.431 141 Q N 0.887 120.742 119.800 0.092 0.000 2.123 141 Q HA -0.146 4.194 4.340 0.001 0.000 0.196 141 Q C 2.029 178.069 176.000 0.066 0.000 0.958 141 Q CA 0.885 56.721 55.803 0.054 0.000 0.841 141 Q CB 0.209 28.968 28.738 0.034 0.000 0.915 141 Q HN 0.506 nan 8.270 nan 0.000 0.455 142 E N 0.683 120.942 120.200 0.098 0.000 2.058 142 E HA -0.217 4.133 4.350 0.001 0.000 0.194 142 E C 2.133 178.795 176.600 0.103 0.000 0.997 142 E CA 1.160 57.620 56.400 0.101 0.000 0.801 142 E CB -0.188 29.597 29.700 0.141 0.000 0.746 142 E HN 0.365 nan 8.360 nan 0.000 0.450 143 L N 0.404 121.706 121.223 0.131 0.000 2.081 143 L HA -0.195 4.146 4.340 0.001 0.000 0.212 143 L C 2.337 179.241 176.870 0.056 0.000 1.080 143 L CA 1.306 56.207 54.840 0.102 0.000 0.754 143 L CB -0.300 41.827 42.059 0.113 0.000 0.893 143 L HN 0.057 nan 8.230 nan 0.000 0.433 144 R N -0.719 119.808 120.500 0.044 0.000 2.317 144 R HA 0.003 4.344 4.340 0.001 0.000 0.208 144 R C 2.148 178.461 176.300 0.022 0.000 0.914 144 R CA 0.618 56.731 56.100 0.021 0.000 1.060 144 R CB 0.119 30.424 30.300 0.007 0.000 1.015 144 R HN 0.337 nan 8.270 nan 0.000 0.498 145 S N -0.667 115.053 115.700 0.033 0.000 2.527 145 S HA 0.055 4.525 4.470 0.001 0.000 0.222 145 S C 1.270 175.886 174.600 0.027 0.000 0.985 145 S CA 0.504 58.720 58.200 0.027 0.000 0.921 145 S CB 0.473 63.691 63.200 0.029 0.000 0.772 145 S HN 0.397 nan 8.310 nan 0.000 0.529 146 G N 1.214 110.033 108.800 0.032 0.000 2.203 146 G HA2 -0.179 3.782 3.960 0.001 0.000 0.231 146 G HA3 -0.179 3.782 3.960 0.001 0.000 0.231 146 G C -0.178 174.751 174.900 0.047 0.000 1.058 146 G CA 0.012 45.132 45.100 0.033 0.000 0.781 146 G HN 0.532 nan 8.290 nan 0.000 0.496 147 L N -0.251 121.008 121.223 0.059 0.000 2.461 147 L HA 0.505 4.846 4.340 0.001 0.000 0.272 147 L C 1.039 177.964 176.870 0.091 0.000 1.197 147 L CA -0.151 54.741 54.840 0.087 0.000 0.836 147 L CB 0.385 42.505 42.059 0.101 0.000 1.105 147 L HN 0.177 nan 8.230 nan 0.000 0.477 148 R N 1.043 121.617 120.500 0.123 0.000 2.867 148 R HA 0.386 4.727 4.340 0.001 0.000 0.268 148 R C -0.497 175.869 176.300 0.111 0.000 1.014 148 R CA -0.894 55.271 56.100 0.108 0.000 0.946 148 R CB 1.204 31.566 30.300 0.104 0.000 1.208 148 R HN 0.672 nan 8.270 nan 0.000 0.477 149 D N 0.171 120.638 120.400 0.112 0.000 3.417 149 D HA -0.262 4.379 4.640 0.001 0.000 0.163 149 D C 1.491 177.812 176.300 0.036 0.000 1.070 149 D CA 1.510 55.576 54.000 0.111 0.000 1.047 149 D CB -0.421 40.417 40.800 0.064 0.000 0.514 149 D HN 0.381 nan 8.370 nan 0.000 0.532 150 M N -0.249 119.305 119.600 -0.077 0.000 2.460 150 M HA -0.051 4.429 4.480 0.001 0.000 0.263 150 M C 2.037 178.296 176.300 -0.068 0.000 1.071 150 M CA 1.581 56.822 55.300 -0.098 0.000 1.096 150 M CB -1.329 31.174 32.600 -0.161 0.000 1.408 150 M HN 0.367 nan 8.290 nan 0.000 0.463 151 H N -0.769 118.329 119.070 0.048 0.000 2.343 151 H HA -0.067 4.489 4.556 0.000 0.000 0.303 151 H C 1.926 177.286 175.328 0.053 0.000 1.068 151 H CA 0.953 57.029 56.048 0.046 0.000 1.359 151 H CB 0.055 29.842 29.762 0.041 0.000 1.402 151 H HN 0.192 nan 8.280 nan 0.000 0.515 152 L N 0.797 122.122 121.223 0.171 0.000 2.131 152 L HA -0.108 4.232 4.340 0.001 0.000 0.210 152 L C 1.985 178.909 176.870 0.091 0.000 1.092 152 L CA 1.219 56.129 54.840 0.117 0.000 0.759 152 L CB -0.536 41.576 42.059 0.089 0.000 0.903 152 L HN 0.237 nan 8.230 nan 0.000 0.435 153 L N -1.237 120.032 121.223 0.076 0.000 2.109 153 L HA -0.071 4.270 4.340 0.001 0.000 0.207 153 L C 2.595 179.498 176.870 0.055 0.000 1.086 153 L CA 1.924 56.796 54.840 0.054 0.000 0.760 153 L CB -0.824 41.261 42.059 0.043 0.000 0.910 153 L HN 0.373 nan 8.230 nan 0.000 0.437 154 S N -1.789 113.956 115.700 0.074 0.000 2.402 154 S HA -0.228 4.243 4.470 0.001 0.000 0.229 154 S C 2.299 176.957 174.600 0.096 0.000 1.021 154 S CA 1.235 59.482 58.200 0.079 0.000 0.974 154 S CB -0.751 62.510 63.200 0.101 0.000 0.800 154 S HN 0.748 nan 8.310 nan 0.000 0.484 155 C N 1.193 120.564 119.300 0.118 0.000 2.462 155 C HA 0.061 4.521 4.460 0.001 0.000 0.278 155 C C 2.445 177.497 174.990 0.103 0.000 1.253 155 C CA 0.858 59.968 59.018 0.155 0.000 1.713 155 C CB -1.652 26.188 27.740 0.168 0.000 2.049 155 C HN 0.657 nan 8.230 nan 0.000 0.477 156 L N 0.897 122.154 121.223 0.056 0.000 2.043 156 L HA -0.203 4.138 4.340 0.001 0.000 0.212 156 L C 2.789 179.641 176.870 -0.031 0.000 1.075 156 L CA 2.291 57.130 54.840 -0.001 0.000 0.752 156 L CB -0.893 41.169 42.059 0.006 0.000 0.891 156 L HN 0.489 nan 8.230 nan 0.000 0.432 157 E N -0.598 119.601 120.200 -0.003 0.000 2.110 157 E HA -0.165 4.185 4.350 0.001 0.000 0.193 157 E C 2.372 178.960 176.600 -0.019 0.000 0.988 157 E CA 1.297 57.686 56.400 -0.017 0.000 0.804 157 E CB -0.034 29.664 29.700 -0.003 0.000 0.745 157 E HN 0.373 nan 8.360 nan 0.000 0.458 158 S N 0.993 116.708 115.700 0.025 0.000 2.355 158 S HA -0.118 4.352 4.470 0.001 0.000 0.222 158 S C 1.914 176.481 174.600 -0.054 0.000 1.031 158 S CA 0.555 58.796 58.200 0.068 0.000 0.993 158 S CB -0.158 63.177 63.200 0.225 0.000 0.859 158 S HN 0.136 nan 8.310 nan 0.000 0.453 159 L N 2.428 123.503 121.223 -0.248 0.000 2.012 159 L HA -0.065 4.275 4.340 0.001 0.000 0.210 159 L C 2.345 179.012 176.870 -0.339 0.000 1.073 159 L CA 1.809 56.267 54.840 -0.636 0.000 0.748 159 L CB -0.582 41.097 42.059 -0.633 0.000 0.891 159 L HN 0.183 nan 8.230 nan 0.000 0.431 160 R N -0.873 119.513 120.500 -0.189 0.000 2.096 160 R HA -0.175 4.165 4.340 0.001 0.000 0.240 160 R C 2.023 178.247 176.300 -0.126 0.000 1.139 160 R CA 2.343 58.368 56.100 -0.125 0.000 0.952 160 R CB -0.506 29.745 30.300 -0.081 0.000 0.854 160 R HN 0.370 nan 8.270 nan 0.000 0.436 161 V N 0.612 120.456 119.914 -0.117 0.000 2.407 161 V HA -0.207 3.913 4.120 0.001 0.000 0.248 161 V C 2.354 178.348 176.094 -0.166 0.000 1.055 161 V CA 2.052 64.287 62.300 -0.108 0.000 1.049 161 V CB -0.310 31.471 31.823 -0.071 0.000 0.662 161 V HN 0.393 nan 8.190 nan 0.000 0.455 162 S N 0.474 116.039 115.700 -0.226 0.000 2.356 162 S HA -0.128 4.343 4.470 0.001 0.000 0.223 162 S C 1.869 176.184 174.600 -0.474 0.000 1.032 162 S CA 1.527 59.480 58.200 -0.412 0.000 1.005 162 S CB -0.421 62.521 63.200 -0.431 0.000 0.867 162 S HN 0.496 nan 8.310 nan 0.000 0.449 163 L N 1.564 122.624 121.223 -0.271 0.000 2.353 163 L HA -0.037 4.304 4.340 0.001 0.000 0.220 163 L C 1.823 178.654 176.870 -0.065 0.000 1.133 163 L CA 0.707 55.504 54.840 -0.073 0.000 0.798 163 L CB -0.459 41.604 42.059 0.008 0.000 0.922 163 L HN 0.222 nan 8.230 nan 0.000 0.445 164 N N -0.872 117.766 118.700 -0.105 0.000 2.299 164 N HA -0.004 4.737 4.740 0.001 0.000 0.187 164 N C 1.072 176.533 175.510 -0.082 0.000 1.099 164 N CA 0.361 53.370 53.050 -0.069 0.000 0.867 164 N CB 0.277 38.728 38.487 -0.060 0.000 0.974 164 N HN 0.335 nan 8.380 nan 0.000 0.477 165 N N -0.276 118.345 118.700 -0.133 0.000 2.474 165 N HA 0.075 4.815 4.740 0.001 0.000 0.224 165 N C -0.163 175.258 175.510 -0.148 0.000 1.092 165 N CA 0.034 53.006 53.050 -0.130 0.000 0.844 165 N CB -0.073 38.330 38.487 -0.141 0.000 1.381 165 N HN 0.058 nan 8.380 nan 0.000 0.458 166 N N 2.646 121.202 118.700 -0.240 0.000 2.371 166 N HA 0.164 4.904 4.740 0.001 0.000 0.243 166 N C -2.277 173.205 175.510 -0.047 0.000 1.287 166 N CA -0.573 52.347 53.050 -0.217 0.000 0.911 166 N CB -0.279 37.902 38.487 -0.509 0.000 1.142 166 N HN 0.150 nan 8.380 nan 0.000 0.451 167 P HA 0.048 nan 4.420 nan 0.000 0.272 167 P C 0.733 178.102 177.300 0.114 0.000 1.223 167 P CA -0.304 62.832 63.100 0.060 0.000 0.784 167 P CB 0.635 32.373 31.700 0.065 0.000 0.923 168 V N 1.515 121.471 119.914 0.070 0.000 2.546 168 V HA -0.270 3.850 4.120 0.001 0.000 0.254 168 V C 2.599 178.718 176.094 0.041 0.000 1.076 168 V CA 2.663 65.000 62.300 0.062 0.000 1.087 168 V CB -1.552 30.287 31.823 0.027 0.000 0.674 168 V HN 0.773 nan 8.190 nan 0.000 0.470 169 S N -1.382 114.346 115.700 0.047 0.000 2.406 169 S HA -0.256 4.214 4.470 0.001 0.000 0.228 169 S C 1.635 176.271 174.600 0.060 0.000 1.020 169 S CA 1.150 59.350 58.200 0.001 0.000 0.965 169 S CB -0.731 62.478 63.200 0.014 0.000 0.798 169 S HN 0.728 nan 8.310 nan 0.000 0.488 170 W N 2.419 123.713 121.300 -0.009 0.000 2.333 170 W HA -0.128 4.532 4.660 0.001 0.000 0.316 170 W C 2.122 178.695 176.519 0.089 0.000 1.215 170 W CA 1.749 59.117 57.345 0.039 0.000 1.278 170 W CB -0.671 28.814 29.460 0.041 0.000 1.154 170 W HN 0.114 nan 8.180 nan 0.000 0.486 171 V N 1.055 121.195 119.914 0.376 0.000 2.250 171 V HA -0.445 3.675 4.120 0.001 0.000 0.250 171 V C 2.300 178.504 176.094 0.184 0.000 1.060 171 V CA 2.579 65.061 62.300 0.302 0.000 1.030 171 V CB -1.300 30.659 31.823 0.227 0.000 0.643 171 V HN 0.336 nan 8.190 nan 0.000 0.445 172 Q N -0.852 118.881 119.800 -0.112 0.000 2.297 172 Q HA -0.190 4.150 4.340 0.001 0.000 0.208 172 Q C 2.215 178.114 176.000 -0.168 0.000 0.981 172 Q CA 1.896 57.416 55.803 -0.471 0.000 0.876 172 Q CB -0.322 27.980 28.738 -0.726 0.000 0.921 172 Q HN 0.695 nan 8.270 nan 0.000 0.446 173 T N 0.274 114.746 114.554 -0.137 0.000 2.852 173 T HA -0.071 4.280 4.350 0.001 0.000 0.256 173 T C 1.266 175.906 174.700 -0.100 0.000 1.038 173 T CA 0.501 62.508 62.100 -0.155 0.000 1.141 173 T CB -0.296 68.415 68.868 -0.261 0.000 0.869 173 T HN 0.226 nan 8.240 nan 0.000 0.439 174 F N 2.353 122.118 119.950 -0.310 0.000 2.025 174 F HA 0.082 4.609 4.527 0.001 0.000 0.297 174 F C 1.744 177.589 175.800 0.074 0.000 1.132 174 F CA 1.379 59.283 58.000 -0.160 0.000 1.191 174 F CB -1.077 37.818 39.000 -0.176 0.000 0.963 174 F HN 0.374 nan 8.300 nan 0.000 0.481 175 G N -0.200 108.861 108.800 0.434 0.000 2.566 175 G HA2 -0.333 3.628 3.960 0.001 0.000 0.308 175 G HA3 -0.333 3.628 3.960 0.001 0.000 0.308 175 G C 1.113 176.146 174.900 0.222 0.000 1.317 175 G CA 0.909 46.341 45.100 0.553 0.000 0.930 175 G HN 1.149 nan 8.290 nan 0.000 0.547 176 A N -1.231 121.712 122.820 0.206 0.000 1.903 176 A HA -0.115 4.205 4.320 0.001 0.000 0.219 176 A C 2.231 179.731 177.584 -0.140 0.000 1.191 176 A CA 2.608 54.658 52.037 0.023 0.000 0.638 176 A CB -0.644 18.385 19.000 0.049 0.000 0.823 176 A HN 0.858 nan 8.150 nan 0.000 0.451 177 E N -0.832 119.271 120.200 -0.162 0.000 2.153 177 E HA -0.075 4.275 4.350 0.001 0.000 0.194 177 E C 2.130 178.505 176.600 -0.375 0.000 0.988 177 E CA 0.652 56.926 56.400 -0.210 0.000 0.811 177 E CB -0.352 29.250 29.700 -0.163 0.000 0.746 177 E HN 0.630 nan 8.360 nan 0.000 0.466 178 G N 1.760 110.134 108.800 -0.710 0.000 2.434 178 G HA2 -0.256 3.704 3.960 0.001 0.000 0.214 178 G HA3 -0.256 3.704 3.960 0.001 0.000 0.214 178 G C 1.534 175.971 174.900 -0.772 0.000 1.202 178 G CA 0.664 44.927 45.100 -1.395 0.000 0.788 178 G HN 0.174 nan 8.290 nan 0.000 0.539 179 L N 1.764 122.600 121.223 -0.645 0.000 2.010 179 L HA -0.134 4.207 4.340 0.001 0.000 0.219 179 L C 3.012 179.716 176.870 -0.278 0.000 1.077 179 L CA 2.658 57.205 54.840 -0.488 0.000 0.773 179 L CB -0.970 40.718 42.059 -0.618 0.000 0.892 179 L HN 0.270 nan 8.230 nan 0.000 0.436 180 A N -1.702 120.978 122.820 -0.233 0.000 1.978 180 A HA -0.200 4.120 4.320 0.001 0.000 0.220 180 A C 2.370 179.879 177.584 -0.126 0.000 1.170 180 A CA 2.071 54.019 52.037 -0.149 0.000 0.636 180 A CB -0.922 18.005 19.000 -0.122 0.000 0.810 180 A HN 0.604 nan 8.150 nan 0.000 0.448 181 S N -0.234 115.376 115.700 -0.150 0.000 2.368 181 S HA -0.033 4.438 4.470 0.001 0.000 0.224 181 S C 1.823 176.391 174.600 -0.052 0.000 1.029 181 S CA 1.141 59.287 58.200 -0.091 0.000 0.988 181 S CB -0.413 62.733 63.200 -0.089 0.000 0.838 181 S HN 0.522 nan 8.310 nan 0.000 0.462 182 L N 1.314 122.507 121.223 -0.050 0.000 1.971 182 L HA -0.161 4.180 4.340 0.001 0.000 0.215 182 L C 2.247 179.082 176.870 -0.057 0.000 1.072 182 L CA 1.412 56.236 54.840 -0.028 0.000 0.758 182 L CB -0.788 41.256 42.059 -0.025 0.000 0.889 182 L HN 0.320 nan 8.230 nan 0.000 0.433 183 L N -0.677 120.500 121.223 -0.078 0.000 2.191 183 L HA -0.224 4.116 4.340 0.001 0.000 0.212 183 L C 2.162 178.994 176.870 -0.064 0.000 1.103 183 L CA 0.877 55.675 54.840 -0.070 0.000 0.769 183 L CB -0.760 41.259 42.059 -0.066 0.000 0.908 183 L HN 0.334 nan 8.230 nan 0.000 0.438 184 D N 0.460 120.825 120.400 -0.058 0.000 2.144 184 D HA -0.119 4.522 4.640 0.001 0.000 0.200 184 D C 2.329 178.599 176.300 -0.050 0.000 0.978 184 D CA 1.191 55.163 54.000 -0.047 0.000 0.833 184 D CB 0.091 40.868 40.800 -0.039 0.000 0.961 184 D HN 0.358 nan 8.370 nan 0.000 0.470 185 I N 0.411 120.950 120.570 -0.053 0.000 2.163 185 I HA -0.216 3.955 4.170 0.001 0.000 0.240 185 I C 2.393 178.447 176.117 -0.104 0.000 1.081 185 I CA 0.423 61.689 61.300 -0.056 0.000 1.353 185 I CB -0.210 37.768 38.000 -0.035 0.000 1.054 185 I HN -0.008 nan 8.210 nan 0.000 0.407 186 L N 1.451 122.591 121.223 -0.140 0.000 2.081 186 L HA -0.246 4.095 4.340 0.001 0.000 0.212 186 L C 2.404 179.073 176.870 -0.334 0.000 1.080 186 L CA 1.924 56.596 54.840 -0.279 0.000 0.754 186 L CB -0.706 41.216 42.059 -0.228 0.000 0.893 186 L HN 0.097 nan 8.230 nan 0.000 0.433 187 K N -0.241 120.067 120.400 -0.152 0.000 2.062 187 K HA -0.171 4.149 4.320 0.001 0.000 0.205 187 K C 2.352 178.922 176.600 -0.051 0.000 1.051 187 K CA 1.556 57.802 56.287 -0.068 0.000 0.941 187 K CB -0.345 32.138 32.500 -0.029 0.000 0.719 187 K HN 0.282 nan 8.250 nan 0.000 0.440 188 R N 0.086 120.550 120.500 -0.060 0.000 2.081 188 R HA -0.066 4.274 4.340 0.001 0.000 0.235 188 R C 2.147 178.419 176.300 -0.046 0.000 1.131 188 R CA 1.548 57.624 56.100 -0.039 0.000 0.960 188 R CB -0.285 29.995 30.300 -0.033 0.000 0.856 188 R HN 0.229 nan 8.270 nan 0.000 0.436 189 L N -0.445 120.721 121.223 -0.095 0.000 2.027 189 L HA -0.160 4.180 4.340 0.001 0.000 0.206 189 L C 2.452 179.314 176.870 -0.014 0.000 1.074 189 L CA 1.056 55.842 54.840 -0.090 0.000 0.745 189 L CB -0.661 41.315 42.059 -0.139 0.000 0.898 189 L HN 0.292 nan 8.230 nan 0.000 0.433 190 H N -0.319 118.735 119.070 -0.026 0.000 2.489 190 H HA -0.136 4.420 4.556 -0.000 0.000 0.293 190 H C 1.638 176.951 175.328 -0.025 0.000 1.066 190 H CA 1.156 57.189 56.048 -0.025 0.000 1.305 190 H CB -0.267 29.484 29.762 -0.019 0.000 1.386 190 H HN 0.334 nan 8.280 nan 0.000 0.551 191 D N 0.040 120.490 120.400 0.084 0.000 2.249 191 D HA -0.041 4.599 4.640 0.001 0.000 0.205 191 D C 1.777 178.087 176.300 0.018 0.000 0.962 191 D CA 0.516 54.540 54.000 0.041 0.000 0.860 191 D CB 0.102 40.916 40.800 0.023 0.000 0.955 191 D HN 0.494 nan 8.370 nan 0.000 0.505 192 E N 0.088 120.291 120.200 0.005 0.000 2.371 192 E HA -0.033 4.317 4.350 0.001 0.000 0.194 192 E C 1.683 178.272 176.600 -0.018 0.000 1.012 192 E CA 0.283 56.676 56.400 -0.012 0.000 0.860 192 E CB 0.289 29.971 29.700 -0.029 0.000 0.811 192 E HN 0.108 nan 8.360 nan 0.000 0.502 193 K N 1.249 121.646 120.400 -0.004 0.000 2.314 193 K HA -0.055 4.265 4.320 0.001 0.000 0.198 193 K C 1.541 178.138 176.600 -0.005 0.000 1.045 193 K CA 0.581 56.863 56.287 -0.010 0.000 0.988 193 K CB 0.311 32.818 32.500 0.010 0.000 0.783 193 K HN 0.004 nan 8.250 nan 0.000 0.484 194 E N 0.690 120.891 120.200 0.003 0.000 2.152 194 E HA -0.113 4.238 4.350 0.001 0.000 0.192 194 E C 0.387 176.985 176.600 -0.004 0.000 0.983 194 E CA 0.829 57.227 56.400 -0.003 0.000 0.818 194 E CB 0.260 29.960 29.700 0.000 0.000 0.758 194 E HN 0.349 nan 8.360 nan 0.000 0.467 195 E N 0.497 120.695 120.200 -0.002 0.000 2.311 195 E HA 0.071 4.422 4.350 0.001 0.000 0.198 195 E C -0.111 176.488 176.600 -0.003 0.000 1.115 195 E CA -0.055 56.344 56.400 -0.002 0.000 1.140 195 E CB 0.773 30.473 29.700 0.000 0.000 1.204 195 E HN -0.076 nan 8.360 nan 0.000 0.446 196 T N -1.419 113.131 114.554 -0.006 0.000 2.716 196 T HA 0.301 4.651 4.350 0.001 0.000 0.286 196 T C 0.606 175.305 174.700 -0.001 0.000 1.052 196 T CA -0.127 61.970 62.100 -0.006 0.000 1.024 196 T CB 1.562 70.417 68.868 -0.022 0.000 1.349 196 T HN 0.081 nan 8.240 nan 0.000 0.525 197 S N -0.818 114.886 115.700 0.006 0.000 2.930 197 S HA 0.455 4.925 4.470 0.001 0.000 0.253 197 S C 0.746 175.356 174.600 0.016 0.000 1.083 197 S CA 0.222 58.428 58.200 0.011 0.000 0.836 197 S CB 0.244 63.453 63.200 0.015 0.000 0.814 197 S HN 1.007 nan 8.310 nan 0.000 0.467 198 G N 1.435 110.253 108.800 0.029 0.000 2.683 198 G HA2 0.580 4.541 3.960 0.001 0.000 0.299 198 G HA3 0.580 4.541 3.960 0.001 0.000 0.299 198 G C -1.799 173.134 174.900 0.055 0.000 1.432 198 G CA -0.466 44.661 45.100 0.045 0.000 0.978 198 G HN 0.133 nan 8.290 nan 0.000 0.513 199 N N 1.351 120.068 118.700 0.028 0.000 2.682 199 N HA 0.189 4.929 4.740 0.001 0.000 0.252 199 N C 0.793 176.281 175.510 -0.038 0.000 1.081 199 N CA -1.001 52.010 53.050 -0.066 0.000 0.844 199 N CB 0.724 39.161 38.487 -0.082 0.000 1.167 199 N HN 0.596 nan 8.380 nan 0.000 0.523 200 Y N -0.198 120.111 120.300 0.015 0.000 2.574 200 Y HA 0.073 4.623 4.550 0.001 0.000 0.294 200 Y C 1.270 177.183 175.900 0.022 0.000 1.142 200 Y CA 0.091 58.200 58.100 0.015 0.000 1.314 200 Y CB -0.118 38.346 38.460 0.007 0.000 0.991 200 Y HN 0.240 nan 8.280 nan 0.000 0.555 201 D N 1.046 121.239 120.400 -0.345 0.000 2.203 201 D HA -0.209 4.431 4.640 0.001 0.000 0.199 201 D C 2.069 178.346 176.300 -0.039 0.000 0.997 201 D CA 1.619 55.488 54.000 -0.219 0.000 0.863 201 D CB -0.174 40.492 40.800 -0.222 0.000 0.928 201 D HN 0.492 nan 8.370 nan 0.000 0.458 202 S N 0.274 115.976 115.700 0.002 0.000 2.393 202 S HA -0.279 4.191 4.470 0.001 0.000 0.234 202 S C 1.876 176.537 174.600 0.101 0.000 1.064 202 S CA 1.317 59.549 58.200 0.052 0.000 1.088 202 S CB -0.215 63.022 63.200 0.063 0.000 0.939 202 S HN 0.387 nan 8.310 nan 0.000 0.448 203 R N 1.127 121.685 120.500 0.096 0.000 2.080 203 R HA -0.071 4.269 4.340 0.001 0.000 0.236 203 R C 2.189 178.535 176.300 0.077 0.000 1.137 203 R CA 1.575 57.733 56.100 0.096 0.000 0.943 203 R CB -0.489 29.859 30.300 0.080 0.000 0.846 203 R HN 0.377 nan 8.270 nan 0.000 0.431 204 N N 0.834 119.567 118.700 0.055 0.000 2.084 204 N HA -0.159 4.581 4.740 0.001 0.000 0.190 204 N C 1.838 177.368 175.510 0.034 0.000 1.030 204 N CA 1.272 54.343 53.050 0.035 0.000 0.849 204 N CB -0.299 38.199 38.487 0.019 0.000 1.012 204 N HN 0.326 nan 8.380 nan 0.000 0.423 205 Q N -0.148 119.672 119.800 0.033 0.000 2.077 205 Q HA -0.202 4.138 4.340 0.001 0.000 0.206 205 Q C 1.927 177.997 176.000 0.117 0.000 0.989 205 Q CA 1.540 57.364 55.803 0.036 0.000 0.853 205 Q CB -0.343 28.436 28.738 0.068 0.000 0.907 205 Q HN 0.648 nan 8.270 nan 0.000 0.418 206 H N -0.480 118.602 119.070 0.020 0.000 2.423 206 H HA -0.113 4.443 4.556 0.001 0.000 0.297 206 H C 1.934 177.272 175.328 0.017 0.000 1.075 206 H CA 0.811 56.874 56.048 0.026 0.000 1.342 206 H CB 0.483 30.260 29.762 0.025 0.000 1.395 206 H HN 0.123 nan 8.280 nan 0.000 0.530 207 E N 0.931 121.168 120.200 0.062 0.000 2.107 207 E HA -0.092 4.258 4.350 0.001 0.000 0.191 207 E C 2.215 178.819 176.600 0.007 0.000 0.982 207 E CA 0.825 57.209 56.400 -0.026 0.000 0.809 207 E CB -0.165 29.521 29.700 -0.022 0.000 0.756 207 E HN 0.556 nan 8.360 nan 0.000 0.459 208 I N 0.495 121.082 120.570 0.028 0.000 2.208 208 I HA -0.264 3.906 4.170 0.001 0.000 0.245 208 I C 1.776 177.918 176.117 0.042 0.000 1.097 208 I CA 0.633 61.944 61.300 0.018 0.000 1.363 208 I CB -0.384 37.613 38.000 -0.006 0.000 1.051 208 I HN 0.184 nan 8.210 nan 0.000 0.413 209 I N 0.847 121.470 120.570 0.089 0.000 2.226 209 I HA -0.245 3.926 4.170 0.001 0.000 0.245 209 I C 2.631 178.808 176.117 0.100 0.000 1.100 209 I CA 1.556 62.926 61.300 0.116 0.000 1.374 209 I CB -1.292 36.818 38.000 0.183 0.000 1.057 209 I HN 0.277 nan 8.210 nan 0.000 0.413 210 R N -0.186 120.359 120.500 0.075 0.000 2.096 210 R HA -0.154 4.187 4.340 0.001 0.000 0.235 210 R C 2.474 178.788 176.300 0.023 0.000 1.127 210 R CA 1.564 57.678 56.100 0.024 0.000 0.968 210 R CB -0.533 29.735 30.300 -0.054 0.000 0.861 210 R HN 0.366 nan 8.270 nan 0.000 0.440 211 C N 0.697 120.007 119.300 0.017 0.000 2.453 211 C HA -0.030 4.431 4.460 0.001 0.000 0.277 211 C C 2.641 177.683 174.990 0.086 0.000 1.262 211 C CA 0.448 59.477 59.018 0.018 0.000 1.718 211 C CB -0.860 26.871 27.740 -0.015 0.000 2.031 211 C HN 0.442 nan 8.230 nan 0.000 0.480 212 L N 0.942 122.216 121.223 0.085 0.000 2.042 212 L HA -0.219 4.122 4.340 0.001 0.000 0.210 212 L C 2.678 179.652 176.870 0.174 0.000 1.076 212 L CA 1.733 56.651 54.840 0.131 0.000 0.749 212 L CB -0.842 41.267 42.059 0.084 0.000 0.893 212 L HN 0.452 nan 8.230 nan 0.000 0.432 213 K N 0.507 120.976 120.400 0.116 0.000 1.991 213 K HA -0.233 4.087 4.320 0.001 0.000 0.212 213 K C 2.187 178.848 176.600 0.100 0.000 1.049 213 K CA 1.633 57.978 56.287 0.097 0.000 0.932 213 K CB -0.160 32.381 32.500 0.069 0.000 0.717 213 K HN 0.249 nan 8.250 nan 0.000 0.441 214 A N 0.873 123.747 122.820 0.090 0.000 1.892 214 A HA -0.220 4.101 4.320 0.001 0.000 0.218 214 A C 2.052 179.711 177.584 0.125 0.000 1.188 214 A CA 1.767 53.850 52.037 0.077 0.000 0.631 214 A CB -1.000 18.026 19.000 0.044 0.000 0.822 214 A HN 0.583 nan 8.150 nan 0.000 0.447 215 F N -0.519 119.457 119.950 0.043 0.000 2.333 215 F HA 0.011 4.539 4.527 0.001 0.000 0.300 215 F C 1.852 177.701 175.800 0.083 0.000 1.083 215 F CA 1.446 59.500 58.000 0.089 0.000 1.395 215 F CB -0.050 39.018 39.000 0.113 0.000 1.056 215 F HN 0.136 nan 8.300 nan 0.000 0.529 216 M N -0.456 119.223 119.600 0.132 0.000 2.404 216 M HA 0.081 4.562 4.480 0.001 0.000 0.271 216 M C 0.748 177.051 176.300 0.004 0.000 1.128 216 M CA -0.021 55.304 55.300 0.041 0.000 0.982 216 M CB -0.041 32.630 32.600 0.119 0.000 1.445 216 M HN -0.083 nan 8.290 nan 0.000 0.495 217 N N 2.890 121.593 118.700 0.004 0.000 2.413 217 N HA 0.009 4.750 4.740 0.001 0.000 0.207 217 N C -1.151 174.358 175.510 -0.002 0.000 1.206 217 N CA 0.136 53.191 53.050 0.008 0.000 0.832 217 N CB -0.228 38.269 38.487 0.017 0.000 1.037 217 N HN 0.519 nan 8.380 nan 0.000 0.467 218 N N -2.819 115.870 118.700 -0.019 0.000 2.710 218 N HA 0.193 4.933 4.740 0.001 0.000 0.257 218 N C 0.037 175.547 175.510 0.000 0.000 1.327 218 N CA -0.810 52.239 53.050 -0.001 0.000 0.861 218 N CB 1.044 39.540 38.487 0.015 0.000 1.532 218 N HN -0.303 nan 8.380 nan 0.000 0.499 219 K N -0.500 119.918 120.400 0.029 0.000 2.160 219 K HA -0.142 4.178 4.320 0.001 0.000 0.206 219 K C 1.030 177.657 176.600 0.046 0.000 1.047 219 K CA 1.568 57.875 56.287 0.033 0.000 0.930 219 K CB -0.367 32.160 32.500 0.045 0.000 0.720 219 K HN 0.502 nan 8.250 nan 0.000 0.450 220 F N 1.029 120.935 119.950 -0.074 0.000 2.113 220 F HA -0.075 4.453 4.527 0.001 0.000 0.297 220 F C 2.058 177.780 175.800 -0.130 0.000 1.103 220 F CA 1.759 59.708 58.000 -0.086 0.000 1.248 220 F CB -0.717 38.225 39.000 -0.097 0.000 0.999 220 F HN -0.034 nan 8.300 nan 0.000 0.475 221 G N 0.904 109.428 108.800 -0.460 0.000 2.404 221 G HA2 -0.185 3.775 3.960 0.001 0.000 0.215 221 G HA3 -0.185 3.775 3.960 0.001 0.000 0.215 221 G C 1.848 176.594 174.900 -0.256 0.000 1.174 221 G CA 1.064 45.712 45.100 -0.754 0.000 0.780 221 G HN 0.459 nan 8.290 nan 0.000 0.537 222 I N 0.674 121.161 120.570 -0.139 0.000 2.118 222 I HA -0.263 3.908 4.170 0.001 0.000 0.241 222 I C 2.836 178.913 176.117 -0.067 0.000 1.070 222 I CA 1.655 62.928 61.300 -0.045 0.000 1.327 222 I CB -0.230 37.756 38.000 -0.023 0.000 1.034 222 I HN 0.141 nan 8.210 nan 0.000 0.405 223 K N 0.077 120.409 120.400 -0.113 0.000 2.103 223 K HA -0.150 4.170 4.320 0.001 0.000 0.207 223 K C 2.060 178.582 176.600 -0.129 0.000 1.048 223 K CA 1.946 58.176 56.287 -0.095 0.000 0.930 223 K CB -0.354 32.106 32.500 -0.067 0.000 0.716 223 K HN 0.381 nan 8.250 nan 0.000 0.444 224 T N 1.258 115.656 114.554 -0.260 0.000 2.812 224 T HA -0.133 4.218 4.350 0.001 0.000 0.264 224 T C 1.725 176.399 174.700 -0.043 0.000 1.042 224 T CA 1.201 63.168 62.100 -0.222 0.000 1.140 224 T CB -0.139 68.485 68.868 -0.407 0.000 0.870 224 T HN 0.146 nan 8.240 nan 0.000 0.445 225 M N 1.764 121.383 119.600 0.032 0.000 2.065 225 M HA 0.000 4.481 4.480 0.001 0.000 0.259 225 M C 1.869 178.176 176.300 0.010 0.000 1.071 225 M CA 1.682 57.012 55.300 0.050 0.000 1.109 225 M CB -0.988 31.669 32.600 0.094 0.000 1.313 225 M HN 0.171 nan 8.290 nan 0.000 0.408 226 L N -0.433 120.791 121.223 0.002 0.000 2.261 226 L HA -0.207 4.133 4.340 0.001 0.000 0.216 226 L C 2.017 178.884 176.870 -0.005 0.000 1.114 226 L CA 1.261 56.102 54.840 0.001 0.000 0.777 226 L CB -1.072 40.986 42.059 -0.001 0.000 0.910 226 L HN 0.460 nan 8.230 nan 0.000 0.440 227 E N -0.220 119.971 120.200 -0.014 0.000 2.427 227 E HA -0.061 4.289 4.350 0.001 0.000 0.196 227 E C 1.018 177.611 176.600 -0.011 0.000 1.028 227 E CA 0.577 56.969 56.400 -0.012 0.000 0.864 227 E CB 0.065 29.756 29.700 -0.017 0.000 0.813 227 E HN 0.556 nan 8.360 nan 0.000 0.514 228 T N -1.700 112.846 114.554 -0.013 0.000 2.813 228 T HA 0.106 4.456 4.350 0.001 0.000 0.297 228 T C 0.900 175.594 174.700 -0.010 0.000 1.036 228 T CA -0.435 61.655 62.100 -0.017 0.000 1.044 228 T CB 1.594 70.448 68.868 -0.024 0.000 0.993 228 T HN -0.072 nan 8.240 nan 0.000 0.535 229 E N -0.474 119.719 120.200 -0.012 0.000 2.340 229 E HA 0.017 4.367 4.350 0.001 0.000 0.194 229 E C 1.258 177.856 176.600 -0.002 0.000 0.996 229 E CA 0.276 56.673 56.400 -0.006 0.000 0.869 229 E CB 0.311 30.006 29.700 -0.008 0.000 0.835 229 E HN 0.671 nan 8.360 nan 0.000 0.493 230 E N -1.387 118.811 120.200 -0.003 0.000 2.702 230 E HA 0.090 4.441 4.350 0.001 0.000 0.225 230 E C 1.305 177.910 176.600 0.010 0.000 0.942 230 E CA 0.061 56.464 56.400 0.004 0.000 1.210 230 E CB 1.318 31.020 29.700 0.003 0.000 1.143 230 E HN 0.199 nan 8.360 nan 0.000 0.544 231 G N 1.732 110.534 108.800 0.004 0.000 2.404 231 G HA2 -0.177 3.784 3.960 0.001 0.000 0.215 231 G HA3 -0.177 3.784 3.960 0.001 0.000 0.215 231 G C 1.628 176.542 174.900 0.024 0.000 1.174 231 G CA 0.350 45.455 45.100 0.007 0.000 0.780 231 G HN 0.113 nan 8.290 nan 0.000 0.537 232 I N 0.108 120.693 120.570 0.024 0.000 2.315 232 I HA -0.088 4.083 4.170 0.001 0.000 0.248 232 I C 2.565 178.701 176.117 0.032 0.000 1.117 232 I CA 0.407 61.726 61.300 0.031 0.000 1.404 232 I CB -0.198 37.819 38.000 0.028 0.000 1.071 232 I HN 0.145 nan 8.210 nan 0.000 0.419 233 L N 1.127 122.366 121.223 0.027 0.000 2.042 233 L HA -0.199 4.141 4.340 0.001 0.000 0.210 233 L C 2.291 179.186 176.870 0.042 0.000 1.076 233 L CA 1.908 56.764 54.840 0.026 0.000 0.749 233 L CB -0.656 41.415 42.059 0.020 0.000 0.893 233 L HN 0.138 nan 8.230 nan 0.000 0.432 234 L N -1.678 119.585 121.223 0.067 0.000 2.083 234 L HA -0.220 4.121 4.340 0.001 0.000 0.209 234 L C 2.498 179.450 176.870 0.137 0.000 1.083 234 L CA 0.496 55.416 54.840 0.134 0.000 0.752 234 L CB -0.702 41.425 42.059 0.113 0.000 0.899 234 L HN 0.276 nan 8.230 nan 0.000 0.433 235 L N -0.339 120.935 121.223 0.084 0.000 1.971 235 L HA -0.238 4.102 4.340 0.001 0.000 0.215 235 L C 2.667 179.563 176.870 0.043 0.000 1.072 235 L CA 1.765 56.648 54.840 0.071 0.000 0.758 235 L CB -1.044 41.048 42.059 0.056 0.000 0.889 235 L HN 0.092 nan 8.230 nan 0.000 0.433 236 V N 0.154 120.083 119.914 0.025 0.000 2.278 236 V HA -0.327 3.794 4.120 0.001 0.000 0.251 236 V C 2.589 178.655 176.094 -0.047 0.000 1.062 236 V CA 1.863 64.163 62.300 0.001 0.000 1.038 236 V CB -0.623 31.201 31.823 0.001 0.000 0.646 236 V HN 0.486 nan 8.190 nan 0.000 0.447 237 R N 0.219 120.665 120.500 -0.090 0.000 2.293 237 R HA 0.000 4.340 4.340 0.001 0.000 0.219 237 R C 1.970 178.047 176.300 -0.371 0.000 1.091 237 R CA 1.001 56.948 56.100 -0.254 0.000 1.004 237 R CB -0.409 29.680 30.300 -0.352 0.000 0.865 237 R HN 0.541 nan 8.270 nan 0.000 0.469 238 A N 0.672 123.399 122.820 -0.155 0.000 2.251 238 A HA 0.118 4.438 4.320 0.001 0.000 0.209 238 A C 0.971 178.515 177.584 -0.067 0.000 1.187 238 A CA 0.081 52.082 52.037 -0.060 0.000 0.823 238 A CB 0.074 19.118 19.000 0.073 0.000 0.846 238 A HN 0.114 nan 8.150 nan 0.000 0.486 239 M N 1.767 121.325 119.600 -0.071 0.000 2.974 239 M HA 0.158 4.638 4.480 0.001 0.000 0.301 239 M C -0.950 175.314 176.300 -0.061 0.000 1.409 239 M CA -0.042 55.228 55.300 -0.050 0.000 1.515 239 M CB -0.116 32.472 32.600 -0.021 0.000 1.163 239 M HN 0.131 nan 8.290 nan 0.000 0.520 240 D N 4.270 124.631 120.400 -0.066 0.000 2.471 240 D HA 0.338 4.978 4.640 0.001 0.000 0.245 240 D C -2.147 174.124 176.300 -0.048 0.000 1.116 240 D CA -2.016 51.948 54.000 -0.060 0.000 0.853 240 D CB 2.225 42.984 40.800 -0.068 0.000 1.123 240 D HN 0.102 nan 8.370 nan 0.000 0.540 241 P HA 0.005 nan 4.420 nan 0.000 0.225 241 P C 0.886 178.168 177.300 -0.029 0.000 1.148 241 P CA 0.629 63.711 63.100 -0.030 0.000 0.779 241 P CB 0.286 31.972 31.700 -0.023 0.000 0.780 242 A N -0.760 122.043 122.820 -0.028 0.000 2.066 242 A HA 0.008 4.329 4.320 0.001 0.000 0.218 242 A C 1.154 178.724 177.584 -0.024 0.000 1.157 242 A CA 0.916 52.940 52.037 -0.022 0.000 0.670 242 A CB -0.646 18.343 19.000 -0.018 0.000 0.804 242 A HN 0.100 nan 8.150 nan 0.000 0.453 243 V N 1.474 121.365 119.914 -0.039 0.000 2.294 243 V HA 0.152 4.273 4.120 0.001 0.000 0.258 243 V C -1.670 174.376 176.094 -0.079 0.000 1.080 243 V CA -0.948 61.320 62.300 -0.054 0.000 1.128 243 V CB 0.601 32.380 31.823 -0.072 0.000 1.323 243 V HN 0.273 nan 8.190 nan 0.000 0.498 244 P HA -0.194 nan 4.420 nan 0.000 0.216 244 P C 1.168 178.430 177.300 -0.064 0.000 1.153 244 P CA 1.573 64.645 63.100 -0.047 0.000 0.858 244 P CB 0.285 31.972 31.700 -0.023 0.000 0.789 245 N N -0.893 117.769 118.700 -0.062 0.000 2.331 245 N HA -0.059 4.681 4.740 0.001 0.000 0.180 245 N C 1.980 177.358 175.510 -0.220 0.000 1.019 245 N CA 0.583 53.611 53.050 -0.037 0.000 0.881 245 N CB -0.296 38.249 38.487 0.096 0.000 0.972 245 N HN 0.177 nan 8.380 nan 0.000 0.435 246 M N 0.627 119.922 119.600 -0.509 0.000 2.156 246 M HA -0.077 4.403 4.480 0.001 0.000 0.264 246 M C 2.268 178.423 176.300 -0.241 0.000 1.067 246 M CA 1.190 56.067 55.300 -0.705 0.000 1.131 246 M CB 0.067 32.264 32.600 -0.672 0.000 1.368 246 M HN 0.086 nan 8.290 nan 0.000 0.416 247 M N 0.479 119.990 119.600 -0.150 0.000 2.117 247 M HA -0.190 4.290 4.480 0.001 0.000 0.262 247 M C 1.870 178.145 176.300 -0.041 0.000 1.065 247 M CA 1.681 56.938 55.300 -0.073 0.000 1.114 247 M CB -0.240 32.327 32.600 -0.055 0.000 1.361 247 M HN 0.355 nan 8.290 nan 0.000 0.408 248 I N 0.653 121.199 120.570 -0.040 0.000 2.118 248 I HA -0.385 3.785 4.170 0.001 0.000 0.241 248 I C 1.776 177.901 176.117 0.013 0.000 1.070 248 I CA 1.695 62.990 61.300 -0.008 0.000 1.327 248 I CB -0.730 37.271 38.000 0.002 0.000 1.034 248 I HN 0.341 nan 8.210 nan 0.000 0.405 249 D N 0.793 121.208 120.400 0.025 0.000 2.144 249 D HA -0.109 4.532 4.640 0.001 0.000 0.200 249 D C 2.161 178.493 176.300 0.054 0.000 0.978 249 D CA 1.471 55.511 54.000 0.067 0.000 0.833 249 D CB -0.164 40.728 40.800 0.153 0.000 0.961 249 D HN 0.373 nan 8.370 nan 0.000 0.470 250 A N 0.770 123.609 122.820 0.032 0.000 1.968 250 A HA 0.132 4.452 4.320 0.001 0.000 0.217 250 A C 2.244 179.849 177.584 0.035 0.000 1.169 250 A CA 1.558 53.618 52.037 0.038 0.000 0.638 250 A CB -0.377 18.639 19.000 0.027 0.000 0.812 250 A HN 0.212 nan 8.150 nan 0.000 0.446 251 A N -0.084 122.751 122.820 0.025 0.000 1.968 251 A HA -0.062 4.258 4.320 0.001 0.000 0.217 251 A C 2.062 179.667 177.584 0.035 0.000 1.169 251 A CA 1.549 53.604 52.037 0.029 0.000 0.638 251 A CB -0.324 18.688 19.000 0.020 0.000 0.812 251 A HN 0.498 nan 8.150 nan 0.000 0.446 252 K N -0.272 120.149 120.400 0.034 0.000 2.026 252 K HA -0.079 4.241 4.320 0.001 0.000 0.208 252 K C 1.846 178.471 176.600 0.041 0.000 1.048 252 K CA 1.505 57.814 56.287 0.037 0.000 0.929 252 K CB -0.385 32.138 32.500 0.038 0.000 0.713 252 K HN 0.474 nan 8.250 nan 0.000 0.439 253 L N 0.782 122.033 121.223 0.047 0.000 2.005 253 L HA -0.202 4.139 4.340 0.001 0.000 0.207 253 L C 2.374 179.273 176.870 0.048 0.000 1.072 253 L CA 1.088 55.958 54.840 0.051 0.000 0.744 253 L CB -0.585 41.510 42.059 0.059 0.000 0.895 253 L HN 0.165 nan 8.230 nan 0.000 0.433 254 L N -0.596 120.657 121.223 0.049 0.000 2.043 254 L HA -0.267 4.073 4.340 0.001 0.000 0.212 254 L C 2.729 179.630 176.870 0.052 0.000 1.075 254 L CA 1.465 56.336 54.840 0.051 0.000 0.752 254 L CB -0.659 41.433 42.059 0.055 0.000 0.891 254 L HN 0.214 nan 8.230 nan 0.000 0.432 255 S N -0.311 115.419 115.700 0.049 0.000 2.368 255 S HA -0.156 4.314 4.470 0.001 0.000 0.224 255 S C 2.239 176.864 174.600 0.042 0.000 1.029 255 S CA 1.069 59.297 58.200 0.048 0.000 0.988 255 S CB -0.411 62.815 63.200 0.042 0.000 0.838 255 S HN 0.503 nan 8.310 nan 0.000 0.462 256 A N 2.075 124.918 122.820 0.039 0.000 1.892 256 A HA -0.102 4.218 4.320 0.001 0.000 0.218 256 A C 2.117 179.720 177.584 0.033 0.000 1.188 256 A CA 1.444 53.502 52.037 0.034 0.000 0.631 256 A CB -0.988 18.033 19.000 0.034 0.000 0.822 256 A HN 0.463 nan 8.150 nan 0.000 0.447 257 L N -0.757 120.488 121.223 0.036 0.000 2.081 257 L HA -0.304 4.037 4.340 0.001 0.000 0.212 257 L C 2.741 179.630 176.870 0.031 0.000 1.080 257 L CA 1.539 56.399 54.840 0.033 0.000 0.754 257 L CB -0.983 41.098 42.059 0.036 0.000 0.893 257 L HN 0.518 nan 8.230 nan 0.000 0.433 258 C N -0.307 119.016 119.300 0.039 0.000 2.440 258 C HA -0.108 4.352 4.460 0.001 0.000 0.278 258 C C 2.674 177.682 174.990 0.030 0.000 1.295 258 C CA -0.011 59.031 59.018 0.041 0.000 1.738 258 C CB -0.608 27.167 27.740 0.058 0.000 1.987 258 C HN 0.428 nan 8.230 nan 0.000 0.492 259 I N 1.132 121.720 120.570 0.029 0.000 2.567 259 I HA -0.040 4.130 4.170 0.001 0.000 0.257 259 I C 1.148 177.275 176.117 0.016 0.000 1.184 259 I CA 0.979 62.292 61.300 0.023 0.000 1.451 259 I CB -1.260 36.755 38.000 0.024 0.000 1.089 259 I HN 0.317 nan 8.210 nan 0.000 0.441 260 L N 2.063 123.294 121.223 0.015 0.000 2.456 260 L HA 0.008 4.348 4.340 0.001 0.000 0.272 260 L C -0.734 176.139 176.870 0.005 0.000 1.189 260 L CA -0.911 53.935 54.840 0.010 0.000 0.846 260 L CB -0.220 41.845 42.059 0.010 0.000 1.111 260 L HN -0.013 nan 8.230 nan 0.000 0.475 261 P HA -0.056 nan 4.420 nan 0.000 0.218 261 P C -0.399 176.900 177.300 -0.002 0.000 1.152 261 P CA 1.104 64.204 63.100 0.000 0.000 0.826 261 P CB 0.347 32.048 31.700 0.002 0.000 0.790 262 Q N -0.419 119.381 119.800 0.001 0.000 2.323 262 Q HA 0.426 4.766 4.340 0.001 0.000 0.271 262 Q C -2.606 173.395 176.000 0.001 0.000 1.048 262 Q CA -2.081 53.722 55.803 -0.000 0.000 0.792 262 Q CB 1.585 30.324 28.738 0.002 0.000 1.280 262 Q HN 0.062 nan 8.270 nan 0.000 0.441 263 P HA 0.217 nan 4.420 nan 0.000 0.279 263 P C -0.615 176.680 177.300 -0.009 0.000 1.282 263 P CA -0.564 62.534 63.100 -0.004 0.000 0.788 263 P CB 0.790 32.488 31.700 -0.004 0.000 1.139 264 E N 0.453 120.645 120.200 -0.014 0.000 2.384 264 E HA 0.037 4.387 4.350 0.001 0.000 0.266 264 E C -0.452 176.130 176.600 -0.031 0.000 1.012 264 E CA 0.155 56.541 56.400 -0.023 0.000 0.901 264 E CB -0.335 29.349 29.700 -0.026 0.000 0.967 264 E HN 0.351 nan 8.360 nan 0.000 0.435 265 D N 2.842 123.215 120.400 -0.044 0.000 2.716 265 D HA -0.195 4.446 4.640 0.001 0.000 0.239 265 D C 0.673 176.953 176.300 -0.034 0.000 1.125 265 D CA 0.346 54.308 54.000 -0.064 0.000 0.681 265 D CB -0.436 40.316 40.800 -0.080 0.000 1.070 265 D HN 0.485 nan 8.370 nan 0.000 0.432 266 M N 0.520 120.110 119.600 -0.016 0.000 2.117 266 M HA -0.145 4.336 4.480 0.001 0.000 0.262 266 M C 2.269 178.581 176.300 0.020 0.000 1.065 266 M CA 1.641 56.944 55.300 0.005 0.000 1.114 266 M CB -0.804 31.803 32.600 0.011 0.000 1.361 266 M HN 0.394 nan 8.290 nan 0.000 0.408 267 N N 1.046 119.758 118.700 0.019 0.000 2.060 267 N HA -0.248 4.493 4.740 0.001 0.000 0.195 267 N C 1.264 176.826 175.510 0.086 0.000 1.028 267 N CA 2.030 55.116 53.050 0.061 0.000 0.861 267 N CB -0.985 37.541 38.487 0.065 0.000 1.029 267 N HN 0.548 nan 8.380 nan 0.000 0.428 268 E N 0.070 120.288 120.200 0.029 0.000 2.204 268 E HA -0.103 4.248 4.350 0.001 0.000 0.194 268 E C 2.170 178.811 176.600 0.069 0.000 0.989 268 E CA 0.356 56.797 56.400 0.067 0.000 0.824 268 E CB -0.074 29.617 29.700 -0.015 0.000 0.756 268 E HN 0.490 nan 8.360 nan 0.000 0.477 269 R N 1.207 121.731 120.500 0.041 0.000 2.073 269 R HA -0.089 4.251 4.340 0.001 0.000 0.229 269 R C 2.318 178.647 176.300 0.049 0.000 1.120 269 R CA 0.822 56.944 56.100 0.037 0.000 0.967 269 R CB -0.077 30.236 30.300 0.023 0.000 0.862 269 R HN -0.004 nan 8.270 nan 0.000 0.436 270 V N 1.702 121.652 119.914 0.061 0.000 2.287 270 V HA -0.271 3.849 4.120 0.001 0.000 0.248 270 V C 2.336 178.477 176.094 0.079 0.000 1.053 270 V CA 1.723 64.064 62.300 0.069 0.000 1.027 270 V CB -0.534 31.337 31.823 0.081 0.000 0.646 270 V HN 0.351 nan 8.190 nan 0.000 0.447 271 L N 0.438 121.728 121.223 0.111 0.000 2.046 271 L HA -0.165 4.175 4.340 0.001 0.000 0.208 271 L C 2.406 179.306 176.870 0.049 0.000 1.077 271 L CA 2.343 57.251 54.840 0.112 0.000 0.747 271 L CB -0.770 41.410 42.059 0.202 0.000 0.896 271 L HN 0.413 nan 8.230 nan 0.000 0.432 272 E N -0.156 120.077 120.200 0.054 0.000 2.118 272 E HA -0.219 4.132 4.350 0.001 0.000 0.195 272 E C 2.059 178.665 176.600 0.009 0.000 0.992 272 E CA 1.665 58.082 56.400 0.029 0.000 0.804 272 E CB -0.337 29.382 29.700 0.031 0.000 0.741 272 E HN 0.575 nan 8.360 nan 0.000 0.458 273 A N 0.093 122.922 122.820 0.015 0.000 1.897 273 A HA -0.104 4.217 4.320 0.001 0.000 0.215 273 A C 2.283 179.861 177.584 -0.010 0.000 1.181 273 A CA 1.596 53.636 52.037 0.006 0.000 0.620 273 A CB -0.508 18.502 19.000 0.017 0.000 0.821 273 A HN 0.339 nan 8.150 nan 0.000 0.443 274 M N -0.578 119.015 119.600 -0.012 0.000 2.149 274 M HA -0.153 4.327 4.480 0.001 0.000 0.261 274 M C 2.164 178.411 176.300 -0.088 0.000 1.064 274 M CA 1.974 57.248 55.300 -0.043 0.000 1.102 274 M CB -0.737 31.838 32.600 -0.042 0.000 1.369 274 M HN 0.429 nan 8.290 nan 0.000 0.408 275 T N -0.302 114.201 114.554 -0.085 0.000 2.777 275 T HA -0.170 4.180 4.350 0.001 0.000 0.266 275 T C 1.666 176.330 174.700 -0.058 0.000 1.040 275 T CA 1.479 63.524 62.100 -0.091 0.000 1.141 275 T CB -0.212 68.618 68.868 -0.063 0.000 0.868 275 T HN 0.490 nan 8.240 nan 0.000 0.444 276 E N 1.041 121.219 120.200 -0.036 0.000 2.110 276 E HA -0.174 4.176 4.350 0.001 0.000 0.193 276 E C 2.424 179.006 176.600 -0.030 0.000 0.988 276 E CA 0.776 57.160 56.400 -0.026 0.000 0.804 276 E CB -0.041 29.650 29.700 -0.014 0.000 0.745 276 E HN 0.325 nan 8.360 nan 0.000 0.458 277 R N 0.331 120.810 120.500 -0.035 0.000 2.091 277 R HA -0.165 4.175 4.340 0.001 0.000 0.238 277 R C 2.202 178.474 176.300 -0.046 0.000 1.136 277 R CA 1.425 57.501 56.100 -0.040 0.000 0.959 277 R CB -0.383 29.889 30.300 -0.047 0.000 0.856 277 R HN 0.193 nan 8.270 nan 0.000 0.437 278 A N 1.188 123.974 122.820 -0.058 0.000 1.908 278 A HA -0.191 4.129 4.320 0.001 0.000 0.218 278 A C 1.928 179.484 177.584 -0.046 0.000 1.181 278 A CA 1.732 53.732 52.037 -0.062 0.000 0.627 278 A CB -0.436 18.508 19.000 -0.092 0.000 0.818 278 A HN 0.570 nan 8.150 nan 0.000 0.445 279 E N -0.371 119.805 120.200 -0.041 0.000 2.106 279 E HA -0.193 4.158 4.350 0.001 0.000 0.192 279 E C 2.210 178.796 176.600 -0.024 0.000 0.984 279 E CA 1.485 57.868 56.400 -0.030 0.000 0.806 279 E CB -0.344 29.341 29.700 -0.025 0.000 0.750 279 E HN 0.921 nan 8.360 nan 0.000 0.458 280 M N 0.512 120.098 119.600 -0.024 0.000 2.081 280 M HA -0.068 4.412 4.480 0.001 0.000 0.261 280 M C 1.148 177.435 176.300 -0.022 0.000 1.075 280 M CA 1.578 56.866 55.300 -0.020 0.000 1.133 280 M CB -0.370 32.220 32.600 -0.017 0.000 1.330 280 M HN -0.226 nan 8.290 nan 0.000 0.414 281 D N 1.010 121.393 120.400 -0.028 0.000 2.350 281 D HA -0.055 4.586 4.640 0.001 0.000 0.216 281 D C -0.174 176.112 176.300 -0.024 0.000 0.968 281 D CA 0.772 54.756 54.000 -0.027 0.000 0.894 281 D CB -0.371 40.409 40.800 -0.034 0.000 0.909 281 D HN 0.585 nan 8.370 nan 0.000 0.520 282 E N -0.571 119.614 120.200 -0.024 0.000 2.302 282 E HA -0.147 4.203 4.350 0.001 0.000 0.186 282 E C -1.058 175.528 176.600 -0.023 0.000 1.444 282 E CA -0.114 56.273 56.400 -0.022 0.000 0.671 282 E CB -1.039 28.651 29.700 -0.016 0.000 1.122 282 E HN 0.035 nan 8.360 nan 0.000 0.366 283 V N 0.507 120.403 119.914 -0.029 0.000 3.216 283 V HA 0.212 4.332 4.120 0.001 0.000 0.302 283 V C 0.106 176.177 176.094 -0.039 0.000 1.286 283 V CA -1.077 61.206 62.300 -0.027 0.000 1.048 283 V CB 2.157 33.965 31.823 -0.025 0.000 1.081 283 V HN 0.187 nan 8.190 nan 0.000 0.442 284 E N 1.915 122.096 120.200 -0.031 0.000 2.414 284 E HA 0.038 4.389 4.350 0.001 0.000 0.263 284 E C 1.030 177.582 176.600 -0.080 0.000 1.000 284 E CA -0.096 56.276 56.400 -0.046 0.000 0.914 284 E CB 0.729 30.424 29.700 -0.008 0.000 0.948 284 E HN 0.677 nan 8.360 nan 0.000 0.444 285 R N 1.917 122.309 120.500 -0.179 0.000 2.241 285 R HA -0.093 4.248 4.340 0.001 0.000 0.224 285 R C 0.764 176.908 176.300 -0.259 0.000 1.101 285 R CA 1.186 57.126 56.100 -0.267 0.000 0.995 285 R CB -0.080 29.973 30.300 -0.412 0.000 0.870 285 R HN 0.256 nan 8.270 nan 0.000 0.463 286 F N 0.835 120.775 119.950 -0.015 0.000 2.664 286 F HA 0.241 4.769 4.527 0.002 0.000 0.303 286 F C 2.031 177.818 175.800 -0.021 0.000 1.092 286 F CA -0.640 57.350 58.000 -0.017 0.000 1.305 286 F CB 0.109 39.097 39.000 -0.020 0.000 1.054 286 F HN -0.017 nan 8.300 nan 0.000 0.565 287 Q N 1.665 121.534 119.800 0.115 0.000 2.014 287 Q HA -0.147 4.194 4.340 0.001 0.000 0.207 287 Q C -0.692 175.338 176.000 0.049 0.000 0.993 287 Q CA 2.361 58.200 55.803 0.061 0.000 0.850 287 Q CB -1.470 27.281 28.738 0.021 0.000 0.916 287 Q HN 0.142 nan 8.270 nan 0.000 0.417 288 P HA -0.152 nan 4.420 nan 0.000 0.216 288 P C 0.956 178.274 177.300 0.029 0.000 1.150 288 P CA 1.220 64.334 63.100 0.023 0.000 0.837 288 P CB -0.100 31.608 31.700 0.013 0.000 0.786 289 L N -1.834 119.428 121.223 0.064 0.000 2.046 289 L HA -0.168 4.172 4.340 0.001 0.000 0.208 289 L C 2.407 179.275 176.870 -0.003 0.000 1.077 289 L CA 1.315 56.175 54.840 0.034 0.000 0.747 289 L CB -0.981 41.106 42.059 0.047 0.000 0.896 289 L HN -0.036 nan 8.230 nan 0.000 0.432 290 L N -0.543 120.686 121.223 0.010 0.000 2.093 290 L HA -0.201 4.140 4.340 0.001 0.000 0.208 290 L C 2.174 179.033 176.870 -0.018 0.000 1.085 290 L CA 1.001 55.831 54.840 -0.016 0.000 0.755 290 L CB -0.556 41.501 42.059 -0.003 0.000 0.904 290 L HN 0.216 nan 8.230 nan 0.000 0.435 291 D N 0.059 120.455 120.400 -0.006 0.000 2.149 291 D HA -0.160 4.480 4.640 0.001 0.000 0.198 291 D C 2.146 178.435 176.300 -0.019 0.000 0.990 291 D CA 1.499 55.492 54.000 -0.012 0.000 0.839 291 D CB -0.406 40.389 40.800 -0.008 0.000 0.948 291 D HN 0.356 nan 8.370 nan 0.000 0.460 292 G N -0.272 108.517 108.800 -0.020 0.000 2.559 292 G HA2 -0.088 3.872 3.960 0.001 0.000 0.216 292 G HA3 -0.088 3.872 3.960 0.001 0.000 0.216 292 G C 1.453 176.332 174.900 -0.035 0.000 1.126 292 G CA 0.166 45.251 45.100 -0.025 0.000 0.778 292 G HN 0.264 nan 8.290 nan 0.000 0.543 293 L N -0.732 120.465 121.223 -0.043 0.000 2.590 293 L HA 0.277 4.618 4.340 0.001 0.000 0.227 293 L C 1.118 177.958 176.870 -0.050 0.000 1.099 293 L CA -0.118 54.688 54.840 -0.057 0.000 0.872 293 L CB 0.212 42.222 42.059 -0.082 0.000 1.088 293 L HN -0.041 nan 8.230 nan 0.000 0.479 294 K N 0.454 120.831 120.400 -0.038 0.000 2.440 294 K HA -0.052 4.268 4.320 0.001 0.000 0.270 294 K C 1.587 178.170 176.600 -0.029 0.000 0.980 294 K CA 0.534 56.802 56.287 -0.032 0.000 0.953 294 K CB 0.708 33.194 32.500 -0.023 0.000 0.925 294 K HN 0.073 nan 8.250 nan 0.000 0.497 295 S N 1.552 117.235 115.700 -0.027 0.000 2.392 295 S HA -0.212 4.258 4.470 0.001 0.000 0.232 295 S C 2.006 176.593 174.600 -0.021 0.000 1.041 295 S CA 1.580 59.765 58.200 -0.025 0.000 1.026 295 S CB -0.792 62.396 63.200 -0.021 0.000 0.845 295 S HN 0.821 nan 8.310 nan 0.000 0.465 296 G N 1.819 110.608 108.800 -0.018 0.000 2.432 296 G HA2 0.032 3.992 3.960 0.001 0.000 0.219 296 G HA3 0.032 3.992 3.960 0.001 0.000 0.219 296 G C 0.912 175.803 174.900 -0.015 0.000 1.135 296 G CA 1.128 46.220 45.100 -0.015 0.000 0.767 296 G HN 0.860 nan 8.290 nan 0.000 0.550 297 T N -0.597 113.946 114.554 -0.018 0.000 2.868 297 T HA 0.448 4.799 4.350 0.001 0.000 0.292 297 T C 0.725 175.414 174.700 -0.017 0.000 1.028 297 T CA 0.084 62.173 62.100 -0.018 0.000 1.059 297 T CB 1.402 70.257 68.868 -0.022 0.000 0.991 297 T HN 0.394 nan 8.240 nan 0.000 0.531 298 S N 1.322 117.013 115.700 -0.014 0.000 2.579 298 S HA 0.165 4.636 4.470 0.001 0.000 0.275 298 S C 1.426 176.016 174.600 -0.016 0.000 1.345 298 S CA -0.816 57.377 58.200 -0.013 0.000 1.031 298 S CB -0.184 63.011 63.200 -0.008 0.000 0.892 298 S HN 0.650 nan 8.310 nan 0.000 0.529 299 I N 1.822 122.382 120.570 -0.016 0.000 2.315 299 I HA -0.246 3.924 4.170 0.001 0.000 0.251 299 I C 2.724 178.831 176.117 -0.016 0.000 1.125 299 I CA 1.711 63.000 61.300 -0.019 0.000 1.392 299 I CB -0.745 37.245 38.000 -0.016 0.000 1.065 299 I HN 0.894 nan 8.210 nan 0.000 0.424 300 A N 0.223 123.037 122.820 -0.010 0.000 1.930 300 A HA -0.182 4.139 4.320 0.001 0.000 0.217 300 A C 2.198 179.776 177.584 -0.009 0.000 1.175 300 A CA 1.321 53.354 52.037 -0.006 0.000 0.627 300 A CB -0.616 18.384 19.000 0.001 0.000 0.815 300 A HN 0.375 nan 8.150 nan 0.000 0.443 301 L N -0.113 121.102 121.223 -0.013 0.000 2.109 301 L HA -0.061 4.279 4.340 0.001 0.000 0.207 301 L C 2.128 178.984 176.870 -0.025 0.000 1.086 301 L CA 1.982 56.811 54.840 -0.018 0.000 0.760 301 L CB -0.546 41.501 42.059 -0.019 0.000 0.910 301 L HN 0.358 nan 8.230 nan 0.000 0.437 302 K N -1.133 119.249 120.400 -0.030 0.000 1.985 302 K HA -0.125 4.195 4.320 0.001 0.000 0.210 302 K C 1.932 178.506 176.600 -0.044 0.000 1.047 302 K CA 1.660 57.921 56.287 -0.044 0.000 0.932 302 K CB -0.732 31.738 32.500 -0.049 0.000 0.716 302 K HN 0.165 nan 8.250 nan 0.000 0.439 303 V N 1.418 121.311 119.914 -0.034 0.000 2.370 303 V HA -0.263 3.857 4.120 0.001 0.000 0.252 303 V C 2.348 178.431 176.094 -0.019 0.000 1.068 303 V CA 2.265 64.549 62.300 -0.027 0.000 1.061 303 V CB -1.038 30.775 31.823 -0.017 0.000 0.656 303 V HN 0.611 nan 8.190 nan 0.000 0.455 304 G N -1.772 107.019 108.800 -0.015 0.000 2.394 304 G HA2 -0.217 3.743 3.960 0.001 0.000 0.215 304 G HA3 -0.217 3.743 3.960 0.001 0.000 0.215 304 G C 1.708 176.602 174.900 -0.009 0.000 1.165 304 G CA 1.089 46.186 45.100 -0.006 0.000 0.784 304 G HN 0.544 nan 8.290 nan 0.000 0.535 305 C N -0.121 119.165 119.300 -0.022 0.000 2.432 305 C HA 0.027 4.488 4.460 0.001 0.000 0.277 305 C C 2.696 177.658 174.990 -0.048 0.000 1.249 305 C CA 0.601 59.600 59.018 -0.031 0.000 1.725 305 C CB -0.949 26.765 27.740 -0.042 0.000 2.028 305 C HN 0.403 nan 8.230 nan 0.000 0.477 306 L N 0.883 122.067 121.223 -0.065 0.000 2.017 306 L HA -0.186 4.155 4.340 0.001 0.000 0.208 306 L C 2.636 179.495 176.870 -0.018 0.000 1.073 306 L CA 1.822 56.614 54.840 -0.079 0.000 0.745 306 L CB -1.035 40.965 42.059 -0.100 0.000 0.894 306 L HN 0.419 nan 8.230 nan 0.000 0.432 307 Q N -1.230 118.567 119.800 -0.004 0.000 2.112 307 Q HA -0.267 4.074 4.340 0.001 0.000 0.206 307 Q C 2.199 178.218 176.000 0.031 0.000 0.987 307 Q CA 2.194 58.008 55.803 0.019 0.000 0.858 307 Q CB -0.275 28.472 28.738 0.015 0.000 0.905 307 Q HN 0.468 nan 8.270 nan 0.000 0.420 308 L N 0.203 121.440 121.223 0.024 0.000 2.156 308 L HA -0.059 4.281 4.340 0.001 0.000 0.208 308 L C 1.866 178.761 176.870 0.042 0.000 1.095 308 L CA 1.277 56.141 54.840 0.040 0.000 0.770 308 L CB -0.259 41.825 42.059 0.043 0.000 0.914 308 L HN 0.258 nan 8.230 nan 0.000 0.439 309 I N -0.192 120.383 120.570 0.009 0.000 2.179 309 I HA -0.281 3.890 4.170 0.001 0.000 0.242 309 I C 2.104 178.265 176.117 0.074 0.000 1.088 309 I CA 1.114 62.408 61.300 -0.010 0.000 1.357 309 I CB -0.409 37.558 38.000 -0.055 0.000 1.051 309 I HN 0.330 nan 8.210 nan 0.000 0.409 310 N N 0.757 119.518 118.700 0.101 0.000 2.223 310 N HA -0.131 4.609 4.740 0.001 0.000 0.185 310 N C 1.743 177.305 175.510 0.087 0.000 1.016 310 N CA 1.537 54.658 53.050 0.119 0.000 0.863 310 N CB -0.221 38.332 38.487 0.111 0.000 0.983 310 N HN 0.383 nan 8.380 nan 0.000 0.429 311 A N 0.285 123.151 122.820 0.077 0.000 2.016 311 A HA 0.086 4.406 4.320 0.001 0.000 0.217 311 A C 2.303 179.945 177.584 0.096 0.000 1.162 311 A CA 0.427 52.508 52.037 0.073 0.000 0.662 311 A CB -0.313 18.724 19.000 0.062 0.000 0.812 311 A HN 0.186 nan 8.150 nan 0.000 0.450 312 L N -0.881 120.414 121.223 0.121 0.000 2.156 312 L HA -0.043 4.298 4.340 0.001 0.000 0.208 312 L C 2.277 179.293 176.870 0.243 0.000 1.095 312 L CA 0.929 55.880 54.840 0.185 0.000 0.770 312 L CB -0.257 41.927 42.059 0.209 0.000 0.914 312 L HN 0.366 nan 8.230 nan 0.000 0.439 313 I N -1.441 119.236 120.570 0.178 0.000 2.512 313 I HA -0.151 4.019 4.170 0.001 0.000 0.247 313 I C 2.417 178.621 176.117 0.145 0.000 1.094 313 I CA 0.811 62.225 61.300 0.191 0.000 1.427 313 I CB -0.163 37.886 38.000 0.081 0.000 1.149 313 I HN 0.054 nan 8.210 nan 0.000 0.438 314 T N 1.509 116.114 114.554 0.085 0.000 2.788 314 T HA -0.060 4.290 4.350 0.001 0.000 0.268 314 T C -0.702 174.026 174.700 0.046 0.000 1.044 314 T CA 1.450 63.581 62.100 0.052 0.000 1.139 314 T CB -0.863 68.027 68.868 0.037 0.000 0.867 314 T HN 0.208 nan 8.240 nan 0.000 0.454 315 P HA 0.273 nan 4.420 nan 0.000 0.236 315 P C -0.015 177.276 177.300 -0.015 0.000 1.177 315 P CA 0.175 63.284 63.100 0.015 0.000 0.773 315 P CB -0.002 31.706 31.700 0.014 0.000 0.878 316 A N 0.803 123.617 122.820 -0.010 0.000 2.477 316 A HA 0.041 4.362 4.320 0.001 0.000 0.246 316 A C 1.389 178.945 177.584 -0.046 0.000 1.078 316 A CA 0.119 52.087 52.037 -0.114 0.000 0.770 316 A CB 0.235 19.152 19.000 -0.139 0.000 1.011 316 A HN 0.049 nan 8.150 nan 0.000 0.494 317 E N 0.989 121.140 120.200 -0.082 0.000 2.170 317 E HA -0.037 4.313 4.350 0.001 0.000 0.191 317 E C -0.169 176.433 176.600 0.004 0.000 0.981 317 E CA 0.414 56.796 56.400 -0.030 0.000 0.830 317 E CB 0.200 29.876 29.700 -0.040 0.000 0.775 317 E HN 0.650 nan 8.360 nan 0.000 0.470 318 E N 1.669 121.872 120.200 0.006 0.000 2.152 318 E HA 0.019 4.369 4.350 0.001 0.000 0.285 318 E C 0.955 177.632 176.600 0.129 0.000 1.043 318 E CA -0.180 56.255 56.400 0.059 0.000 0.839 318 E CB 1.729 31.461 29.700 0.055 0.000 1.069 318 E HN 0.036 nan 8.360 nan 0.000 0.399 319 L N 4.843 126.122 121.223 0.094 0.000 2.013 319 L HA -0.233 4.107 4.340 0.001 0.000 0.212 319 L C 1.295 178.238 176.870 0.122 0.000 1.073 319 L CA 2.036 56.936 54.840 0.099 0.000 0.753 319 L CB -0.190 41.907 42.059 0.064 0.000 0.890 319 L HN 0.460 nan 8.230 nan 0.000 0.432 320 D N -0.894 119.574 120.400 0.114 0.000 2.149 320 D HA -0.273 4.367 4.640 0.001 0.000 0.198 320 D C 2.013 178.406 176.300 0.155 0.000 0.990 320 D CA 1.925 55.992 54.000 0.111 0.000 0.839 320 D CB -0.296 40.550 40.800 0.077 0.000 0.948 320 D HN 0.498 nan 8.370 nan 0.000 0.460 321 F N 2.395 122.376 119.950 0.051 0.000 2.051 321 F HA -0.168 4.360 4.527 0.000 0.000 0.296 321 F C 2.505 178.373 175.800 0.113 0.000 1.122 321 F CA 1.414 59.462 58.000 0.080 0.000 1.201 321 F CB -0.021 39.010 39.000 0.052 0.000 0.978 321 F HN -0.239 nan 8.300 nan 0.000 0.472 322 R N 0.174 120.864 120.500 0.317 0.000 2.113 322 R HA -0.206 4.135 4.340 0.001 0.000 0.244 322 R C 2.070 178.380 176.300 0.018 0.000 1.142 322 R CA 1.995 58.182 56.100 0.145 0.000 0.953 322 R CB -1.358 29.027 30.300 0.141 0.000 0.860 322 R HN 0.308 nan 8.270 nan 0.000 0.438 323 V N 0.331 120.276 119.914 0.052 0.000 2.295 323 V HA -0.264 3.856 4.120 0.001 0.000 0.246 323 V C 2.214 178.324 176.094 0.026 0.000 1.049 323 V CA 2.199 64.522 62.300 0.040 0.000 1.024 323 V CB -0.779 31.086 31.823 0.070 0.000 0.648 323 V HN 0.359 nan 8.190 nan 0.000 0.447 324 H N 0.206 119.227 119.070 -0.082 0.000 2.265 324 H HA -0.198 4.359 4.556 0.000 0.000 0.293 324 H C 2.125 177.387 175.328 -0.110 0.000 1.089 324 H CA 2.515 58.502 56.048 -0.100 0.000 1.244 324 H CB -0.205 29.464 29.762 -0.155 0.000 1.355 324 H HN 0.193 nan 8.280 nan 0.000 0.485 325 I N 0.546 121.006 120.570 -0.183 0.000 2.127 325 I HA -0.262 3.909 4.170 0.001 0.000 0.241 325 I C 2.717 178.770 176.117 -0.106 0.000 1.075 325 I CA 1.564 62.770 61.300 -0.156 0.000 1.334 325 I CB -1.204 36.658 38.000 -0.230 0.000 1.040 325 I HN 0.338 nan 8.210 nan 0.000 0.405 326 R N 0.582 121.032 120.500 -0.084 0.000 2.083 326 R HA -0.159 4.181 4.340 0.001 0.000 0.237 326 R C 2.504 178.789 176.300 -0.025 0.000 1.137 326 R CA 2.036 58.120 56.100 -0.027 0.000 0.951 326 R CB -0.034 30.244 30.300 -0.037 0.000 0.851 326 R HN 0.282 nan 8.270 nan 0.000 0.434 327 S N 0.365 116.029 115.700 -0.059 0.000 2.383 327 S HA -0.200 4.271 4.470 0.001 0.000 0.229 327 S C 1.684 176.232 174.600 -0.087 0.000 1.030 327 S CA 1.515 59.665 58.200 -0.083 0.000 1.002 327 S CB -0.211 62.931 63.200 -0.097 0.000 0.829 327 S HN 0.463 nan 8.310 nan 0.000 0.467 328 E N 1.007 121.142 120.200 -0.108 0.000 2.077 328 E HA -0.113 4.237 4.350 0.001 0.000 0.193 328 E C 1.946 178.561 176.600 0.026 0.000 0.989 328 E CA 0.830 57.200 56.400 -0.051 0.000 0.800 328 E CB -0.146 29.538 29.700 -0.026 0.000 0.746 328 E HN 0.437 nan 8.360 nan 0.000 0.452 329 L N 0.219 121.434 121.223 -0.014 0.000 2.046 329 L HA -0.204 4.136 4.340 0.001 0.000 0.208 329 L C 2.693 179.552 176.870 -0.018 0.000 1.077 329 L CA 0.725 55.533 54.840 -0.054 0.000 0.747 329 L CB -0.347 41.612 42.059 -0.167 0.000 0.896 329 L HN 0.299 nan 8.230 nan 0.000 0.432 330 M N -0.406 119.191 119.600 -0.005 0.000 2.086 330 M HA -0.191 4.289 4.480 0.001 0.000 0.261 330 M C 2.337 178.628 176.300 -0.014 0.000 1.067 330 M CA 1.706 57.010 55.300 0.006 0.000 1.116 330 M CB -1.231 31.370 32.600 0.001 0.000 1.348 330 M HN 0.207 nan 8.290 nan 0.000 0.407 331 R N -0.076 120.407 120.500 -0.027 0.000 2.211 331 R HA -0.083 4.258 4.340 0.001 0.000 0.240 331 R C 1.961 178.261 176.300 0.001 0.000 1.144 331 R CA 0.867 56.955 56.100 -0.020 0.000 0.992 331 R CB -0.409 29.883 30.300 -0.013 0.000 0.869 331 R HN 0.391 nan 8.270 nan 0.000 0.462 332 L N -0.912 120.318 121.223 0.012 0.000 2.567 332 L HA 0.150 4.490 4.340 0.001 0.000 0.225 332 L C 0.885 177.760 176.870 0.009 0.000 1.119 332 L CA 0.462 55.314 54.840 0.021 0.000 0.871 332 L CB 0.564 42.653 42.059 0.049 0.000 1.036 332 L HN 0.493 nan 8.230 nan 0.000 0.459 333 G N -0.401 108.401 108.800 0.004 0.000 2.164 333 G HA2 -0.235 3.725 3.960 0.001 0.000 0.154 333 G HA3 -0.235 3.725 3.960 0.001 0.000 0.154 333 G C 0.546 175.446 174.900 -0.000 0.000 1.014 333 G CA 0.124 45.228 45.100 0.006 0.000 0.683 333 G HN 0.144 nan 8.290 nan 0.000 0.500 334 L N 0.743 121.959 121.223 -0.011 0.000 2.079 334 L HA -0.000 4.340 4.340 0.001 0.000 0.210 334 L C 2.246 179.087 176.870 -0.047 0.000 1.081 334 L CA 3.070 57.875 54.840 -0.059 0.000 0.752 334 L CB -0.480 41.533 42.059 -0.076 0.000 0.896 334 L HN 0.510 nan 8.230 nan 0.000 0.433 335 H N -0.610 118.425 119.070 -0.058 0.000 2.353 335 H HA -0.199 4.357 4.556 0.000 0.000 0.300 335 H C 2.117 177.415 175.328 -0.050 0.000 1.090 335 H CA 2.117 58.139 56.048 -0.043 0.000 1.327 335 H CB 0.154 29.905 29.762 -0.018 0.000 1.383 335 H HN 0.600 nan 8.280 nan 0.000 0.508 336 Q N 0.300 120.155 119.800 0.092 0.000 2.046 336 Q HA -0.100 4.241 4.340 0.001 0.000 0.200 336 Q C 2.524 178.489 176.000 -0.058 0.000 0.975 336 Q CA 1.715 57.538 55.803 0.034 0.000 0.836 336 Q CB 0.078 28.841 28.738 0.042 0.000 0.896 336 Q HN 0.263 nan 8.270 nan 0.000 0.428 337 V N 1.402 121.274 119.914 -0.070 0.000 2.282 337 V HA -0.331 3.790 4.120 0.001 0.000 0.249 337 V C 2.413 178.421 176.094 -0.143 0.000 1.057 337 V CA 1.850 64.091 62.300 -0.098 0.000 1.032 337 V CB -0.592 31.169 31.823 -0.103 0.000 0.645 337 V HN 0.435 nan 8.190 nan 0.000 0.447 338 L N -0.442 120.658 121.223 -0.205 0.000 2.043 338 L HA -0.255 4.085 4.340 0.001 0.000 0.212 338 L C 2.833 179.586 176.870 -0.195 0.000 1.075 338 L CA 1.520 56.213 54.840 -0.245 0.000 0.752 338 L CB -0.719 41.144 42.059 -0.326 0.000 0.891 338 L HN 0.400 nan 8.230 nan 0.000 0.432 339 Q N 0.100 119.784 119.800 -0.194 0.000 2.077 339 Q HA -0.267 4.074 4.340 0.001 0.000 0.206 339 Q C 2.038 177.985 176.000 -0.090 0.000 0.989 339 Q CA 1.807 57.532 55.803 -0.130 0.000 0.853 339 Q CB -0.359 28.326 28.738 -0.088 0.000 0.907 339 Q HN 0.615 nan 8.270 nan 0.000 0.418 340 E N 0.351 120.501 120.200 -0.083 0.000 2.072 340 E HA -0.092 4.258 4.350 0.001 0.000 0.191 340 E C 2.142 178.702 176.600 -0.067 0.000 0.985 340 E CA 0.656 57.017 56.400 -0.064 0.000 0.801 340 E CB -0.044 29.622 29.700 -0.057 0.000 0.750 340 E HN 0.252 nan 8.360 nan 0.000 0.452 341 L N 0.421 121.592 121.223 -0.087 0.000 2.291 341 L HA -0.049 4.292 4.340 0.001 0.000 0.214 341 L C 2.222 179.049 176.870 -0.071 0.000 1.120 341 L CA 0.575 55.366 54.840 -0.082 0.000 0.799 341 L CB -0.201 41.794 42.059 -0.107 0.000 0.925 341 L HN 0.012 nan 8.230 nan 0.000 0.446 342 R N 0.010 120.464 120.500 -0.075 0.000 2.280 342 R HA -0.071 4.270 4.340 0.001 0.000 0.207 342 R C 1.626 177.900 176.300 -0.044 0.000 1.043 342 R CA 0.553 56.618 56.100 -0.059 0.000 1.006 342 R CB 0.004 30.267 30.300 -0.063 0.000 0.885 342 R HN 0.440 nan 8.270 nan 0.000 0.467 343 E N 0.707 120.881 120.200 -0.043 0.000 2.190 343 E HA 0.041 4.392 4.350 0.001 0.000 0.191 343 E C 0.791 177.374 176.600 -0.029 0.000 0.978 343 E CA 0.228 56.608 56.400 -0.033 0.000 0.839 343 E CB 0.191 29.871 29.700 -0.032 0.000 0.787 343 E HN 0.278 nan 8.360 nan 0.000 0.473 344 I N 3.548 124.099 120.570 -0.032 0.000 2.662 344 I HA -0.074 4.097 4.170 0.001 0.000 0.285 344 I C 0.564 176.667 176.117 -0.023 0.000 1.161 344 I CA 0.342 61.626 61.300 -0.027 0.000 1.415 344 I CB 0.248 38.229 38.000 -0.031 0.000 1.385 344 I HN -0.235 nan 8.210 nan 0.000 0.552 345 E N 7.284 127.472 120.200 -0.018 0.000 1.775 345 E HA 0.107 4.457 4.350 0.001 0.000 0.266 345 E C -0.526 176.066 176.600 -0.014 0.000 1.191 345 E CA 0.117 56.508 56.400 -0.015 0.000 1.048 345 E CB -0.050 29.642 29.700 -0.013 0.000 1.081 345 E HN 0.470 nan 8.360 nan 0.000 0.434 346 N N 2.362 121.053 118.700 -0.015 0.000 2.542 346 N HA 0.005 4.746 4.740 0.001 0.000 0.288 346 N C 0.464 175.968 175.510 -0.011 0.000 1.115 346 N CA -0.197 52.845 53.050 -0.013 0.000 0.924 346 N CB 1.190 39.669 38.487 -0.015 0.000 1.526 346 N HN -0.003 nan 8.380 nan 0.000 0.515 347 E N 1.655 121.851 120.200 -0.008 0.000 2.110 347 E HA -0.143 4.208 4.350 0.001 0.000 0.193 347 E C 0.489 177.086 176.600 -0.005 0.000 0.988 347 E CA 1.301 57.698 56.400 -0.006 0.000 0.804 347 E CB 0.237 29.935 29.700 -0.004 0.000 0.745 347 E HN 0.627 nan 8.360 nan 0.000 0.458 348 D N 0.372 120.769 120.400 -0.005 0.000 2.144 348 D HA -0.128 4.512 4.640 0.001 0.000 0.200 348 D C 1.954 178.249 176.300 -0.007 0.000 0.978 348 D CA 0.818 54.816 54.000 -0.004 0.000 0.833 348 D CB -0.099 40.699 40.800 -0.003 0.000 0.961 348 D HN 0.115 nan 8.370 nan 0.000 0.470 349 M N 1.488 121.080 119.600 -0.013 0.000 2.132 349 M HA -0.094 4.386 4.480 0.001 0.000 0.263 349 M C 1.719 178.008 176.300 -0.019 0.000 1.065 349 M CA 1.516 56.803 55.300 -0.022 0.000 1.122 349 M CB -0.096 32.487 32.600 -0.029 0.000 1.365 349 M HN -0.236 nan 8.290 nan 0.000 0.411 350 K N -0.902 119.490 120.400 -0.014 0.000 2.057 350 K HA -0.110 4.210 4.320 0.001 0.000 0.207 350 K C 1.885 178.485 176.600 0.000 0.000 1.049 350 K CA 1.591 57.872 56.287 -0.009 0.000 0.931 350 K CB -0.550 31.945 32.500 -0.008 0.000 0.714 350 K HN 0.248 nan 8.250 nan 0.000 0.440 351 V N 1.803 121.718 119.914 0.002 0.000 2.287 351 V HA -0.258 3.863 4.120 0.001 0.000 0.248 351 V C 2.394 178.500 176.094 0.019 0.000 1.053 351 V CA 1.692 63.998 62.300 0.009 0.000 1.027 351 V CB -0.395 31.433 31.823 0.008 0.000 0.646 351 V HN 0.344 nan 8.190 nan 0.000 0.447 352 Q N -0.632 119.177 119.800 0.015 0.000 2.119 352 Q HA -0.074 4.267 4.340 0.001 0.000 0.201 352 Q C 2.240 178.269 176.000 0.049 0.000 0.972 352 Q CA 1.409 57.229 55.803 0.028 0.000 0.847 352 Q CB -0.397 28.345 28.738 0.006 0.000 0.903 352 Q HN 0.549 nan 8.270 nan 0.000 0.433 353 L N -0.207 121.029 121.223 0.022 0.000 2.027 353 L HA -0.193 4.148 4.340 0.001 0.000 0.206 353 L C 2.789 179.711 176.870 0.086 0.000 1.074 353 L CA 1.163 56.024 54.840 0.036 0.000 0.745 353 L CB -0.605 41.448 42.059 -0.011 0.000 0.898 353 L HN 0.335 nan 8.230 nan 0.000 0.433 354 C N -0.471 118.859 119.300 0.050 0.000 2.398 354 C HA -0.163 4.297 4.460 0.001 0.000 0.276 354 C C 2.782 177.807 174.990 0.058 0.000 1.222 354 C CA 0.988 60.033 59.018 0.045 0.000 1.746 354 C CB -0.592 27.161 27.740 0.022 0.000 2.039 354 C HN 0.360 nan 8.230 nan 0.000 0.470 355 V N 0.355 120.308 119.914 0.065 0.000 2.255 355 V HA -0.211 3.910 4.120 0.001 0.000 0.247 355 V C 2.199 178.344 176.094 0.085 0.000 1.051 355 V CA 2.707 65.046 62.300 0.064 0.000 1.018 355 V CB -1.100 30.761 31.823 0.064 0.000 0.641 355 V HN 0.677 nan 8.190 nan 0.000 0.445 356 F N 1.141 121.082 119.950 -0.014 0.000 2.102 356 F HA -0.208 4.320 4.527 0.000 0.000 0.298 356 F C 2.231 178.024 175.800 -0.012 0.000 1.105 356 F CA 2.154 60.144 58.000 -0.017 0.000 1.239 356 F CB -0.269 38.711 39.000 -0.034 0.000 0.991 356 F HN 0.218 nan 8.300 nan 0.000 0.474 357 D N 0.330 120.843 120.400 0.187 0.000 2.084 357 D HA -0.170 4.471 4.640 0.001 0.000 0.196 357 D C 2.190 178.480 176.300 -0.016 0.000 0.985 357 D CA 1.635 55.687 54.000 0.086 0.000 0.826 357 D CB -0.555 40.303 40.800 0.095 0.000 0.978 357 D HN 0.447 nan 8.370 nan 0.000 0.456 358 E N 0.158 120.355 120.200 -0.004 0.000 2.085 358 E HA -0.245 4.106 4.350 0.001 0.000 0.194 358 E C 2.021 178.598 176.600 -0.038 0.000 0.994 358 E CA 0.971 57.360 56.400 -0.017 0.000 0.801 358 E CB -0.024 29.670 29.700 -0.010 0.000 0.743 358 E HN 0.115 nan 8.360 nan 0.000 0.453 359 Q N 0.387 120.144 119.800 -0.072 0.000 2.170 359 Q HA -0.097 4.243 4.340 0.001 0.000 0.203 359 Q C 1.990 177.921 176.000 -0.115 0.000 0.976 359 Q CA 1.812 57.559 55.803 -0.092 0.000 0.858 359 Q CB -0.509 28.155 28.738 -0.124 0.000 0.907 359 Q HN 0.263 nan 8.270 nan 0.000 0.433 360 G N 0.102 108.788 108.800 -0.190 0.000 2.402 360 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 360 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 360 G C 1.025 175.928 174.900 0.006 0.000 1.162 360 G CA 0.858 45.874 45.100 -0.140 0.000 0.777 360 G HN 0.387 nan 8.290 nan 0.000 0.539 361 D N 0.411 120.822 120.400 0.017 0.000 2.178 361 D HA -0.072 4.568 4.640 0.001 0.000 0.201 361 D C 2.173 178.575 176.300 0.170 0.000 0.980 361 D CA 0.763 54.824 54.000 0.102 0.000 0.842 361 D CB -0.154 40.680 40.800 0.056 0.000 0.948 361 D HN 0.443 nan 8.370 nan 0.000 0.472 362 E N 0.154 120.408 120.200 0.091 0.000 2.107 362 E HA -0.129 4.222 4.350 0.001 0.000 0.191 362 E C 1.187 177.894 176.600 0.178 0.000 0.982 362 E CA 0.615 57.082 56.400 0.111 0.000 0.809 362 E CB 0.245 29.966 29.700 0.036 0.000 0.756 362 E HN 0.143 nan 8.360 nan 0.000 0.459 363 D N -0.024 120.454 120.400 0.131 0.000 2.178 363 D HA -0.145 4.496 4.640 0.001 0.000 0.202 363 D C 1.514 177.925 176.300 0.184 0.000 0.974 363 D CA 0.558 54.635 54.000 0.128 0.000 0.841 363 D CB -0.247 40.601 40.800 0.080 0.000 0.953 363 D HN 0.133 nan 8.370 nan 0.000 0.478 364 F N 0.593 120.585 119.950 0.069 0.000 2.102 364 F HA -0.144 4.383 4.527 0.001 0.000 0.298 364 F C 2.046 177.902 175.800 0.093 0.000 1.105 364 F CA 0.863 58.903 58.000 0.068 0.000 1.239 364 F CB -0.630 38.405 39.000 0.059 0.000 0.991 364 F HN -0.091 nan 8.300 nan 0.000 0.474 365 F N 1.223 121.169 119.950 -0.007 0.000 2.202 365 F HA -0.239 4.288 4.527 0.001 0.000 0.301 365 F C 1.976 177.699 175.800 -0.130 0.000 1.082 365 F CA 2.087 60.020 58.000 -0.112 0.000 1.313 365 F CB -0.531 38.467 39.000 -0.003 0.000 1.024 365 F HN -0.033 nan 8.300 nan 0.000 0.495 366 D N 0.181 120.587 120.400 0.010 0.000 2.103 366 D HA -0.140 4.500 4.640 0.001 0.000 0.199 366 D C 2.185 178.387 176.300 -0.164 0.000 0.978 366 D CA 1.192 55.150 54.000 -0.070 0.000 0.829 366 D CB -0.640 40.185 40.800 0.042 0.000 0.981 366 D HN 0.320 nan 8.370 nan 0.000 0.464 367 L N 1.166 122.304 121.223 -0.142 0.000 2.042 367 L HA -0.155 4.185 4.340 0.001 0.000 0.210 367 L C 1.880 178.597 176.870 -0.255 0.000 1.076 367 L CA 1.800 56.550 54.840 -0.149 0.000 0.749 367 L CB -0.242 41.770 42.059 -0.078 0.000 0.893 367 L HN -0.134 nan 8.230 nan 0.000 0.432 368 K N -0.907 119.232 120.400 -0.435 0.000 2.147 368 K HA -0.104 4.216 4.320 0.001 0.000 0.205 368 K C 1.929 178.314 176.600 -0.358 0.000 1.049 368 K CA 1.115 57.133 56.287 -0.449 0.000 0.936 368 K CB -0.535 31.602 32.500 -0.605 0.000 0.722 368 K HN 0.575 nan 8.250 nan 0.000 0.446 369 G N 0.583 109.145 108.800 -0.397 0.000 2.421 369 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 369 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 369 G C 1.320 176.105 174.900 -0.191 0.000 1.143 369 G CA 0.177 45.086 45.100 -0.319 0.000 0.784 369 G HN 0.183 nan 8.290 nan 0.000 0.541 370 R N -0.552 119.853 120.500 -0.158 0.000 2.096 370 R HA -0.031 4.309 4.340 0.001 0.000 0.235 370 R C 2.408 178.651 176.300 -0.096 0.000 1.127 370 R CA 1.059 57.097 56.100 -0.103 0.000 0.968 370 R CB -0.491 29.763 30.300 -0.077 0.000 0.861 370 R HN 0.400 nan 8.270 nan 0.000 0.440 371 L N 1.616 122.769 121.223 -0.117 0.000 2.027 371 L HA -0.145 4.196 4.340 0.001 0.000 0.206 371 L C 1.408 178.223 176.870 -0.092 0.000 1.074 371 L CA 1.947 56.730 54.840 -0.096 0.000 0.745 371 L CB -0.553 41.443 42.059 -0.104 0.000 0.898 371 L HN 0.014 nan 8.230 nan 0.000 0.433 372 D N 0.010 120.341 120.400 -0.115 0.000 2.133 372 D HA -0.203 4.437 4.640 0.001 0.000 0.195 372 D C 1.768 178.022 176.300 -0.077 0.000 0.997 372 D CA 1.561 55.503 54.000 -0.098 0.000 0.840 372 D CB -0.294 40.435 40.800 -0.117 0.000 0.947 372 D HN 0.442 nan 8.370 nan 0.000 0.452 373 D N 0.500 120.853 120.400 -0.080 0.000 2.104 373 D HA -0.116 4.524 4.640 0.001 0.000 0.194 373 D C 2.370 178.639 176.300 -0.053 0.000 0.994 373 D CA 0.488 54.452 54.000 -0.061 0.000 0.830 373 D CB -0.356 40.409 40.800 -0.058 0.000 0.959 373 D HN 0.295 nan 8.370 nan 0.000 0.452 374 I N 0.786 121.323 120.570 -0.055 0.000 2.179 374 I HA -0.258 3.913 4.170 0.001 0.000 0.242 374 I C 2.523 178.610 176.117 -0.050 0.000 1.088 374 I CA 1.072 62.343 61.300 -0.048 0.000 1.357 374 I CB -0.201 37.772 38.000 -0.045 0.000 1.051 374 I HN -0.078 nan 8.210 nan 0.000 0.409 375 R N -0.036 120.431 120.500 -0.054 0.000 2.117 375 R HA -0.243 4.098 4.340 0.001 0.000 0.243 375 R C 2.237 178.506 176.300 -0.052 0.000 1.143 375 R CA 1.757 57.824 56.100 -0.055 0.000 0.968 375 R CB -0.427 29.841 30.300 -0.053 0.000 0.863 375 R HN 0.294 nan 8.270 nan 0.000 0.444 376 M N 0.638 120.210 119.600 -0.047 0.000 2.156 376 M HA -0.093 4.387 4.480 0.001 0.000 0.264 376 M C 1.675 177.953 176.300 -0.037 0.000 1.067 376 M CA 1.689 56.965 55.300 -0.040 0.000 1.131 376 M CB 0.215 32.793 32.600 -0.037 0.000 1.368 376 M HN -0.071 nan 8.290 nan 0.000 0.416 377 E N -0.368 119.810 120.200 -0.037 0.000 2.086 377 E HA 0.052 4.403 4.350 0.001 0.000 0.190 377 E C 0.308 176.889 176.600 -0.032 0.000 0.975 377 E CA 0.749 57.130 56.400 -0.031 0.000 0.813 377 E CB -0.000 29.683 29.700 -0.028 0.000 0.768 377 E HN 0.441 nan 8.360 nan 0.000 0.457 378 M N 2.212 121.787 119.600 -0.041 0.000 2.268 378 M HA 0.141 4.622 4.480 0.001 0.000 0.340 378 M C -0.692 175.565 176.300 -0.073 0.000 1.099 378 M CA -0.013 55.260 55.300 -0.044 0.000 1.053 378 M CB 0.376 32.952 32.600 -0.039 0.000 1.284 378 M HN -0.089 nan 8.290 nan 0.000 0.410 379 D N -1.014 119.340 120.400 -0.076 0.000 2.479 379 D HA 0.151 4.791 4.640 0.001 0.000 0.218 379 D C -0.312 175.903 176.300 -0.142 0.000 1.177 379 D CA -0.263 53.667 54.000 -0.117 0.000 0.830 379 D CB 0.429 41.182 40.800 -0.078 0.000 1.014 379 D HN 0.357 nan 8.370 nan 0.000 0.503 380 D N -0.790 119.552 120.400 -0.097 0.000 2.425 380 D HA 0.235 4.876 4.640 0.001 0.000 0.240 380 D C 0.198 176.509 176.300 0.018 0.000 1.080 380 D CA -0.706 53.277 54.000 -0.027 0.000 0.836 380 D CB 0.717 41.534 40.800 0.028 0.000 1.125 380 D HN -0.196 nan 8.370 nan 0.000 0.525 381 F N 2.345 122.324 119.950 0.048 0.000 2.091 381 F HA -0.027 4.500 4.527 0.001 0.000 0.299 381 F C 2.487 178.352 175.800 0.109 0.000 1.103 381 F CA 1.885 59.925 58.000 0.066 0.000 1.228 381 F CB -0.488 38.529 39.000 0.027 0.000 0.984 381 F HN 0.601 nan 8.300 nan 0.000 0.477 382 G N -1.051 107.920 108.800 0.284 0.000 2.418 382 G HA2 -0.292 3.668 3.960 0.001 0.000 0.217 382 G HA3 -0.292 3.668 3.960 0.001 0.000 0.217 382 G C 1.538 176.573 174.900 0.225 0.000 1.158 382 G CA 0.904 46.145 45.100 0.235 0.000 0.771 382 G HN 0.441 nan 8.290 nan 0.000 0.545 383 E N -0.021 120.269 120.200 0.150 0.000 2.150 383 E HA -0.061 4.289 4.350 0.001 0.000 0.193 383 E C 2.476 179.133 176.600 0.097 0.000 0.985 383 E CA 0.798 57.258 56.400 0.100 0.000 0.814 383 E CB -0.004 29.730 29.700 0.057 0.000 0.752 383 E HN 0.284 nan 8.360 nan 0.000 0.466 384 V N 0.693 120.679 119.914 0.121 0.000 2.407 384 V HA -0.168 3.953 4.120 0.001 0.000 0.245 384 V C 2.026 178.214 176.094 0.156 0.000 1.041 384 V CA 1.531 63.892 62.300 0.102 0.000 1.040 384 V CB -0.635 31.242 31.823 0.090 0.000 0.671 384 V HN 0.328 nan 8.190 nan 0.000 0.455 385 F N 1.202 121.220 119.950 0.113 0.000 2.095 385 F HA -0.252 4.275 4.527 0.001 0.000 0.298 385 F C 2.521 178.380 175.800 0.099 0.000 1.104 385 F CA 2.282 60.373 58.000 0.152 0.000 1.232 385 F CB -0.337 38.778 39.000 0.192 0.000 0.987 385 F HN 0.128 nan 8.300 nan 0.000 0.475 386 Q N 0.695 120.545 119.800 0.084 0.000 2.170 386 Q HA -0.149 4.191 4.340 0.001 0.000 0.203 386 Q C 2.061 177.999 176.000 -0.103 0.000 0.976 386 Q CA 2.010 57.794 55.803 -0.032 0.000 0.858 386 Q CB -0.489 28.284 28.738 0.058 0.000 0.907 386 Q HN 0.631 nan 8.270 nan 0.000 0.433 387 I N -0.757 119.770 120.570 -0.073 0.000 2.193 387 I HA -0.223 3.948 4.170 0.001 0.000 0.240 387 I C 1.977 177.995 176.117 -0.165 0.000 1.084 387 I CA 0.752 61.997 61.300 -0.091 0.000 1.365 387 I CB -0.252 37.716 38.000 -0.053 0.000 1.064 387 I HN 0.183 nan 8.210 nan 0.000 0.410 388 I N 0.709 121.150 120.570 -0.215 0.000 2.145 388 I HA -0.368 3.802 4.170 0.001 0.000 0.244 388 I C 2.554 178.399 176.117 -0.453 0.000 1.075 388 I CA 1.632 62.709 61.300 -0.371 0.000 1.332 388 I CB -0.365 37.338 38.000 -0.496 0.000 1.033 388 I HN 0.250 nan 8.210 nan 0.000 0.410 389 L N 0.454 121.410 121.223 -0.445 0.000 1.970 389 L HA -0.267 4.074 4.340 0.001 0.000 0.212 389 L C 2.413 179.158 176.870 -0.208 0.000 1.071 389 L CA 1.645 56.279 54.840 -0.343 0.000 0.751 389 L CB -0.755 41.095 42.059 -0.348 0.000 0.889 389 L HN 0.365 nan 8.230 nan 0.000 0.432 390 N N -0.599 118.003 118.700 -0.164 0.000 2.137 390 N HA -0.165 4.575 4.740 0.001 0.000 0.190 390 N C 1.709 177.155 175.510 -0.107 0.000 1.017 390 N CA 1.924 54.910 53.050 -0.106 0.000 0.859 390 N CB -0.677 37.763 38.487 -0.079 0.000 1.002 390 N HN 0.365 nan 8.380 nan 0.000 0.428 391 T N 0.516 114.988 114.554 -0.138 0.000 2.777 391 T HA -0.058 4.292 4.350 0.001 0.000 0.266 391 T C 2.076 176.701 174.700 -0.125 0.000 1.040 391 T CA 1.478 63.503 62.100 -0.126 0.000 1.141 391 T CB -0.242 68.541 68.868 -0.142 0.000 0.868 391 T HN 0.292 nan 8.240 nan 0.000 0.444 392 V N -1.028 118.788 119.914 -0.164 0.000 3.354 392 V HA 0.326 4.446 4.120 0.001 0.000 0.258 392 V C 0.928 176.972 176.094 -0.083 0.000 1.159 392 V CA -0.167 62.056 62.300 -0.129 0.000 1.125 392 V CB -0.685 31.041 31.823 -0.162 0.000 0.774 392 V HN 0.208 nan 8.190 nan 0.000 0.464 393 K N 1.477 121.829 120.400 -0.080 0.000 2.550 393 K HA -0.097 4.223 4.320 0.001 0.000 0.280 393 K C 0.283 176.857 176.600 -0.044 0.000 0.987 393 K CA 1.199 57.455 56.287 -0.051 0.000 1.048 393 K CB -0.131 32.339 32.500 -0.050 0.000 0.879 393 K HN 0.553 nan 8.250 nan 0.000 0.491 394 D N 0.727 121.106 120.400 -0.035 0.000 2.945 394 D HA -0.170 4.470 4.640 0.001 0.000 0.225 394 D C -0.585 175.692 176.300 -0.038 0.000 1.158 394 D CA 1.476 55.456 54.000 -0.032 0.000 0.805 394 D CB -1.249 39.535 40.800 -0.027 0.000 1.098 394 D HN 0.501 nan 8.370 nan 0.000 0.426 395 S N -1.166 114.505 115.700 -0.047 0.000 2.599 395 S HA 0.453 4.923 4.470 0.001 0.000 0.294 395 S C 0.916 175.473 174.600 -0.072 0.000 1.094 395 S CA -0.777 57.392 58.200 -0.052 0.000 0.931 395 S CB 2.345 65.514 63.200 -0.053 0.000 1.093 395 S HN 0.009 nan 8.310 nan 0.000 0.488 396 K N 1.282 121.639 120.400 -0.073 0.000 2.442 396 K HA -0.044 4.276 4.320 0.001 0.000 0.199 396 K C 1.682 178.162 176.600 -0.200 0.000 1.044 396 K CA 1.190 57.408 56.287 -0.115 0.000 0.941 396 K CB -0.339 32.121 32.500 -0.065 0.000 0.759 396 K HN 0.654 nan 8.250 nan 0.000 0.472 397 A N 0.708 123.461 122.820 -0.111 0.000 2.178 397 A HA -0.075 4.246 4.320 0.001 0.000 0.211 397 A C 1.877 179.427 177.584 -0.057 0.000 1.157 397 A CA 0.490 52.492 52.037 -0.057 0.000 0.780 397 A CB -0.076 18.919 19.000 -0.009 0.000 0.828 397 A HN 0.322 nan 8.150 nan 0.000 0.476 398 E N 0.518 120.672 120.200 -0.076 0.000 2.031 398 E HA -0.146 4.204 4.350 0.001 0.000 0.193 398 E C -0.772 175.846 176.600 0.030 0.000 0.994 398 E CA 1.520 57.924 56.400 0.007 0.000 0.800 398 E CB -0.550 29.142 29.700 -0.014 0.000 0.752 398 E HN 0.393 nan 8.360 nan 0.000 0.447 399 P HA -0.193 nan 4.420 nan 0.000 0.215 399 P C 0.805 178.106 177.300 0.002 0.000 1.157 399 P CA 1.522 64.573 63.100 -0.082 0.000 0.874 399 P CB -0.143 31.446 31.700 -0.185 0.000 0.790 400 H N -2.058 117.042 119.070 0.050 0.000 2.390 400 H HA -0.148 4.408 4.556 0.000 0.000 0.298 400 H C 1.930 177.319 175.328 0.102 0.000 1.106 400 H CA 1.035 57.110 56.048 0.045 0.000 1.297 400 H CB -1.340 28.435 29.762 0.022 0.000 1.375 400 H HN 0.171 nan 8.280 nan 0.000 0.509 401 F N 1.138 121.141 119.950 0.088 0.000 2.113 401 F HA -0.103 4.424 4.527 0.001 0.000 0.297 401 F C 2.349 178.194 175.800 0.075 0.000 1.103 401 F CA 0.520 58.558 58.000 0.065 0.000 1.248 401 F CB -0.688 38.330 39.000 0.031 0.000 0.999 401 F HN 0.055 nan 8.300 nan 0.000 0.475 402 L N -0.076 121.132 121.223 -0.025 0.000 2.013 402 L HA -0.209 4.131 4.340 0.001 0.000 0.212 402 L C 2.678 179.515 176.870 -0.054 0.000 1.073 402 L CA 2.323 57.106 54.840 -0.095 0.000 0.753 402 L CB -1.492 40.564 42.059 -0.004 0.000 0.890 402 L HN 0.306 nan 8.230 nan 0.000 0.432 403 S N -0.763 114.952 115.700 0.023 0.000 2.359 403 S HA -0.199 4.271 4.470 0.001 0.000 0.224 403 S C 2.073 176.697 174.600 0.040 0.000 1.035 403 S CA 1.695 59.937 58.200 0.069 0.000 1.018 403 S CB -0.466 62.782 63.200 0.081 0.000 0.876 403 S HN 0.484 nan 8.310 nan 0.000 0.448 404 I N 1.429 121.973 120.570 -0.044 0.000 2.151 404 I HA -0.256 3.915 4.170 0.001 0.000 0.243 404 I C 2.276 178.357 176.117 -0.060 0.000 1.080 404 I CA 1.443 62.697 61.300 -0.076 0.000 1.339 404 I CB -0.460 37.535 38.000 -0.008 0.000 1.039 404 I HN 0.332 nan 8.210 nan 0.000 0.409 405 L N -0.205 120.928 121.223 -0.151 0.000 2.017 405 L HA -0.255 4.085 4.340 0.001 0.000 0.208 405 L C 2.686 179.524 176.870 -0.053 0.000 1.073 405 L CA 1.494 56.250 54.840 -0.140 0.000 0.745 405 L CB -0.763 41.150 42.059 -0.244 0.000 0.894 405 L HN 0.311 nan 8.230 nan 0.000 0.432 406 Q N -0.643 119.146 119.800 -0.018 0.000 2.045 406 Q HA -0.266 4.074 4.340 0.001 0.000 0.206 406 Q C 2.199 178.206 176.000 0.012 0.000 0.991 406 Q CA 2.034 57.839 55.803 0.003 0.000 0.851 406 Q CB -0.296 28.456 28.738 0.025 0.000 0.911 406 Q HN 0.515 nan 8.270 nan 0.000 0.418 407 H N 0.175 119.196 119.070 -0.081 0.000 2.426 407 H HA -0.124 4.432 4.556 0.001 0.000 0.298 407 H C 1.870 177.118 175.328 -0.132 0.000 1.107 407 H CA 1.329 57.320 56.048 -0.095 0.000 1.298 407 H CB -0.190 29.522 29.762 -0.084 0.000 1.377 407 H HN 0.169 nan 8.280 nan 0.000 0.519 408 L N -0.302 120.913 121.223 -0.014 0.000 2.141 408 L HA -0.148 4.192 4.340 0.001 0.000 0.209 408 L C 2.000 178.845 176.870 -0.042 0.000 1.094 408 L CA 0.701 55.481 54.840 -0.100 0.000 0.763 408 L CB -0.361 41.650 42.059 -0.081 0.000 0.908 408 L HN 0.289 nan 8.230 nan 0.000 0.437 409 L N -0.705 120.495 121.223 -0.039 0.000 2.201 409 L HA -0.193 4.148 4.340 0.001 0.000 0.212 409 L C 2.205 179.031 176.870 -0.074 0.000 1.105 409 L CA 0.677 55.492 54.840 -0.043 0.000 0.775 409 L CB -0.231 41.797 42.059 -0.052 0.000 0.913 409 L HN 0.266 nan 8.230 nan 0.000 0.440 410 L N -0.654 120.500 121.223 -0.114 0.000 2.591 410 L HA 0.101 4.441 4.340 0.001 0.000 0.228 410 L C 0.707 177.453 176.870 -0.207 0.000 1.133 410 L CA 0.346 55.094 54.840 -0.154 0.000 0.880 410 L CB 0.255 42.193 42.059 -0.203 0.000 1.033 410 L HN -0.164 nan 8.230 nan 0.000 0.450 411 V N 1.309 121.088 119.914 -0.225 0.000 2.540 411 V HA -0.044 4.077 4.120 0.001 0.000 0.297 411 V C 1.025 176.956 176.094 -0.272 0.000 1.024 411 V CA -0.094 61.968 62.300 -0.397 0.000 1.105 411 V CB 0.241 31.917 31.823 -0.245 0.000 0.938 411 V HN 0.345 nan 8.190 nan 0.000 0.482 412 R N 4.326 124.610 120.500 -0.360 0.000 2.538 412 R HA -0.104 4.236 4.340 0.001 0.000 0.273 412 R C 0.688 176.981 176.300 -0.011 0.000 0.967 412 R CA 0.217 56.255 56.100 -0.104 0.000 1.101 412 R CB 0.109 30.427 30.300 0.028 0.000 0.908 412 R HN 0.790 nan 8.270 nan 0.000 0.411 413 N N 3.191 121.894 118.700 0.005 0.000 3.124 413 N HA 0.024 4.765 4.740 0.001 0.000 0.284 413 N C -1.654 173.890 175.510 0.057 0.000 1.209 413 N CA -0.221 52.845 53.050 0.026 0.000 1.149 413 N CB 0.157 38.650 38.487 0.010 0.000 1.434 413 N HN 0.563 nan 8.380 nan 0.000 0.529 414 D N 0.310 120.762 120.400 0.086 0.000 2.780 414 D HA 0.103 4.744 4.640 0.001 0.000 0.242 414 D C 0.578 176.959 176.300 0.136 0.000 1.135 414 D CA -0.697 53.371 54.000 0.114 0.000 0.859 414 D CB 0.826 41.696 40.800 0.117 0.000 1.530 414 D HN 0.199 nan 8.370 nan 0.000 0.493 415 Y N 2.556 122.875 120.300 0.032 0.000 2.256 415 Y HA -0.126 4.425 4.550 0.001 0.000 0.288 415 Y C 1.341 177.261 175.900 0.032 0.000 1.155 415 Y CA 1.806 59.920 58.100 0.023 0.000 1.203 415 Y CB 0.370 38.837 38.460 0.012 0.000 0.980 415 Y HN 0.509 nan 8.280 nan 0.000 0.530 416 E N -0.425 119.866 120.200 0.151 0.000 2.102 416 E HA 0.079 4.430 4.350 0.001 0.000 0.190 416 E C 2.146 178.768 176.600 0.036 0.000 0.971 416 E CA 1.031 57.474 56.400 0.073 0.000 0.821 416 E CB -0.314 29.453 29.700 0.113 0.000 0.777 416 E HN 0.435 nan 8.360 nan 0.000 0.460 417 A N 0.565 123.437 122.820 0.086 0.000 2.072 417 A HA -0.011 4.310 4.320 0.001 0.000 0.216 417 A C 2.021 179.749 177.584 0.240 0.000 1.156 417 A CA 0.794 52.906 52.037 0.125 0.000 0.701 417 A CB -0.209 18.897 19.000 0.177 0.000 0.816 417 A HN 0.056 nan 8.150 nan 0.000 0.458 418 R N 0.220 120.833 120.500 0.189 0.000 2.061 418 R HA -0.089 4.252 4.340 0.001 0.000 0.230 418 R C -0.949 175.504 176.300 0.255 0.000 1.140 418 R CA 1.802 58.049 56.100 0.245 0.000 0.940 418 R CB -1.216 29.136 30.300 0.087 0.000 0.839 418 R HN 0.297 nan 8.270 nan 0.000 0.429 419 P HA -0.174 nan 4.420 nan 0.000 0.217 419 P C 0.831 178.199 177.300 0.113 0.000 1.151 419 P CA 1.628 64.743 63.100 0.026 0.000 0.849 419 P CB -0.095 31.554 31.700 -0.086 0.000 0.787 420 Q N -2.506 117.344 119.800 0.085 0.000 2.172 420 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 420 Q C 2.020 178.048 176.000 0.047 0.000 0.964 420 Q CA 1.115 56.939 55.803 0.035 0.000 0.855 420 Q CB -0.548 28.166 28.738 -0.040 0.000 0.918 420 Q HN 0.328 nan 8.270 nan 0.000 0.444 421 Y N -0.332 120.025 120.300 0.094 0.000 2.097 421 Y HA -0.293 4.258 4.550 0.001 0.000 0.282 421 Y C 2.018 177.950 175.900 0.053 0.000 1.152 421 Y CA 1.602 59.741 58.100 0.065 0.000 1.136 421 Y CB -0.487 38.014 38.460 0.069 0.000 0.975 421 Y HN 0.123 nan 8.280 nan 0.000 0.498 422 Y N 0.071 120.480 120.300 0.182 0.000 2.165 422 Y HA -0.271 4.279 4.550 0.001 0.000 0.286 422 Y C 2.573 178.520 175.900 0.079 0.000 1.155 422 Y CA 1.887 60.053 58.100 0.111 0.000 1.164 422 Y CB -0.495 38.012 38.460 0.078 0.000 0.978 422 Y HN 0.029 nan 8.280 nan 0.000 0.513 423 K N 0.069 120.593 120.400 0.206 0.000 2.026 423 K HA -0.224 4.096 4.320 0.001 0.000 0.208 423 K C 2.083 178.727 176.600 0.074 0.000 1.048 423 K CA 1.528 57.884 56.287 0.114 0.000 0.929 423 K CB -0.515 32.029 32.500 0.074 0.000 0.713 423 K HN 0.252 nan 8.250 nan 0.000 0.439 424 L N 1.593 122.849 121.223 0.054 0.000 2.083 424 L HA -0.120 4.220 4.340 0.001 0.000 0.209 424 L C 2.037 178.927 176.870 0.034 0.000 1.083 424 L CA 1.448 56.303 54.840 0.024 0.000 0.752 424 L CB -0.236 41.816 42.059 -0.012 0.000 0.899 424 L HN 0.237 nan 8.230 nan 0.000 0.433 425 I N -0.909 119.687 120.570 0.042 0.000 2.252 425 I HA -0.222 3.949 4.170 0.001 0.000 0.245 425 I C 2.525 178.663 176.117 0.035 0.000 1.102 425 I CA 1.151 62.463 61.300 0.019 0.000 1.385 425 I CB -0.318 37.658 38.000 -0.041 0.000 1.064 425 I HN 0.372 nan 8.210 nan 0.000 0.414 426 E N 1.131 121.367 120.200 0.060 0.000 2.110 426 E HA -0.257 4.093 4.350 0.001 0.000 0.193 426 E C 1.918 178.552 176.600 0.057 0.000 0.988 426 E CA 1.440 57.883 56.400 0.072 0.000 0.804 426 E CB 0.066 29.824 29.700 0.096 0.000 0.745 426 E HN 0.507 nan 8.360 nan 0.000 0.458 427 E N -0.173 120.056 120.200 0.049 0.000 2.077 427 E HA -0.175 4.175 4.350 0.001 0.000 0.193 427 E C 2.272 178.895 176.600 0.039 0.000 0.989 427 E CA 1.205 57.629 56.400 0.041 0.000 0.800 427 E CB -0.233 29.486 29.700 0.031 0.000 0.746 427 E HN 0.295 nan 8.360 nan 0.000 0.452 428 C N -0.039 119.282 119.300 0.034 0.000 2.429 428 C HA -0.091 4.369 4.460 0.001 0.000 0.277 428 C C 2.604 177.620 174.990 0.044 0.000 1.262 428 C CA 0.602 59.639 59.018 0.031 0.000 1.733 428 C CB -0.746 27.005 27.740 0.018 0.000 2.010 428 C HN 0.209 nan 8.230 nan 0.000 0.483 429 V N 0.784 120.727 119.914 0.048 0.000 2.295 429 V HA -0.175 3.945 4.120 0.001 0.000 0.246 429 V C 2.816 178.950 176.094 0.068 0.000 1.049 429 V CA 2.444 64.780 62.300 0.059 0.000 1.024 429 V CB -1.115 30.747 31.823 0.064 0.000 0.648 429 V HN 0.749 nan 8.190 nan 0.000 0.447 430 S N -0.283 115.455 115.700 0.063 0.000 2.368 430 S HA -0.351 4.120 4.470 0.001 0.000 0.226 430 S C 1.986 176.637 174.600 0.083 0.000 1.044 430 S CA 2.313 60.553 58.200 0.066 0.000 1.062 430 S CB -0.412 62.821 63.200 0.055 0.000 0.931 430 S HN 0.718 nan 8.310 nan 0.000 0.440 431 Q N -0.293 119.552 119.800 0.075 0.000 2.364 431 Q HA 0.065 4.405 4.340 0.001 0.000 0.207 431 Q C 2.049 178.117 176.000 0.112 0.000 0.970 431 Q CA 1.074 56.923 55.803 0.077 0.000 0.888 431 Q CB -0.149 28.617 28.738 0.047 0.000 0.951 431 Q HN 0.644 nan 8.270 nan 0.000 0.469 432 I N -0.909 119.732 120.570 0.119 0.000 2.385 432 I HA -0.177 3.994 4.170 0.001 0.000 0.244 432 I C 2.073 178.291 176.117 0.168 0.000 1.089 432 I CA 0.520 61.911 61.300 0.152 0.000 1.410 432 I CB 0.002 38.073 38.000 0.118 0.000 1.117 432 I HN -0.044 nan 8.210 nan 0.000 0.429 433 V N 0.979 120.973 119.914 0.133 0.000 2.358 433 V HA -0.165 3.955 4.120 0.001 0.000 0.246 433 V C 1.394 177.574 176.094 0.143 0.000 1.047 433 V CA 1.186 63.560 62.300 0.123 0.000 1.035 433 V CB -0.317 31.557 31.823 0.086 0.000 0.658 433 V HN 0.280 nan 8.190 nan 0.000 0.452 434 L N 0.760 122.074 121.223 0.153 0.000 2.536 434 L HA 0.238 4.578 4.340 0.001 0.000 0.242 434 L C 0.335 177.401 176.870 0.327 0.000 1.280 434 L CA -0.350 54.620 54.840 0.217 0.000 1.221 434 L CB -0.613 41.544 42.059 0.164 0.000 1.449 434 L HN 0.354 nan 8.230 nan 0.000 0.405 435 H N 1.567 120.740 119.070 0.172 0.000 2.790 435 H HA 0.134 4.690 4.556 0.001 0.000 0.358 435 H C 0.193 175.568 175.328 0.078 0.000 1.103 435 H CA 0.455 56.557 56.048 0.089 0.000 1.426 435 H CB 0.693 30.465 29.762 0.016 0.000 1.424 435 H HN 0.262 nan 8.280 nan 0.000 0.599 436 K N 2.018 122.110 120.400 -0.514 0.000 2.138 436 K HA 0.075 4.395 4.320 0.001 0.000 0.251 436 K C 0.264 176.680 176.600 -0.308 0.000 1.015 436 K CA 0.237 56.073 56.287 -0.752 0.000 0.917 436 K CB 0.428 32.440 32.500 -0.815 0.000 1.021 436 K HN 0.917 nan 8.250 nan 0.000 0.485 437 N N -0.067 118.457 118.700 -0.293 0.000 2.782 437 N HA -0.210 4.530 4.740 0.001 0.000 0.251 437 N C 0.214 175.743 175.510 0.030 0.000 1.101 437 N CA 0.102 53.113 53.050 -0.065 0.000 0.764 437 N CB -1.140 37.339 38.487 -0.014 0.000 1.122 437 N HN 0.943 nan 8.380 nan 0.000 0.561 438 G N -0.206 108.664 108.800 0.117 0.000 2.296 438 G HA2 -0.367 3.593 3.960 0.001 0.000 0.282 438 G HA3 -0.367 3.593 3.960 0.001 0.000 0.282 438 G C 0.263 175.207 174.900 0.073 0.000 1.014 438 G CA 1.194 46.363 45.100 0.115 0.000 0.812 438 G HN 0.941 nan 8.290 nan 0.000 0.508 439 T N -2.941 111.677 114.554 0.107 0.000 2.942 439 T HA 0.627 4.977 4.350 0.001 0.000 0.289 439 T C -0.304 174.378 174.700 -0.029 0.000 1.044 439 T CA -0.712 61.413 62.100 0.041 0.000 1.023 439 T CB 2.465 71.357 68.868 0.040 0.000 1.123 439 T HN -0.026 nan 8.240 nan 0.000 0.512 440 D N 2.183 122.491 120.400 -0.155 0.000 2.368 440 D HA 0.334 4.975 4.640 0.001 0.000 0.240 440 D C -2.170 173.692 176.300 -0.730 0.000 1.169 440 D CA -1.144 52.668 54.000 -0.313 0.000 0.906 440 D CB 0.400 41.024 40.800 -0.293 0.000 1.187 440 D HN 0.348 nan 8.370 nan 0.000 0.435 441 P HA 0.011 nan 4.420 nan 0.000 0.269 441 P C -0.332 176.381 177.300 -0.979 0.000 1.215 441 P CA -0.178 62.291 63.100 -1.053 0.000 0.780 441 P CB 0.401 31.765 31.700 -0.561 0.000 0.898 442 D N 1.628 121.664 120.400 -0.606 0.000 2.359 442 D HA 0.035 4.676 4.640 0.001 0.000 0.250 442 D C 0.142 176.271 176.300 -0.285 0.000 1.264 442 D CA -0.064 53.689 54.000 -0.412 0.000 0.911 442 D CB -0.318 40.347 40.800 -0.225 0.000 1.056 442 D HN 0.113 nan 8.370 nan 0.000 0.499 443 F N 2.433 122.338 119.950 -0.075 0.000 2.771 443 F HA 0.095 4.623 4.527 0.000 0.000 0.299 443 F C 2.105 177.880 175.800 -0.040 0.000 1.177 443 F CA 0.388 58.355 58.000 -0.056 0.000 1.450 443 F CB -0.056 38.914 39.000 -0.050 0.000 1.114 443 F HN 0.332 nan 8.300 nan 0.000 0.587 444 K N -0.916 119.539 120.400 0.090 0.000 2.348 444 K HA 0.080 4.401 4.320 0.001 0.000 0.194 444 K C 0.612 177.231 176.600 0.032 0.000 1.052 444 K CA 0.097 56.418 56.287 0.056 0.000 1.004 444 K CB 0.156 32.676 32.500 0.033 0.000 0.873 444 K HN 0.202 nan 8.250 nan 0.000 0.523 445 C N 2.979 122.286 119.300 0.012 0.000 2.648 445 C HA 0.161 4.621 4.460 0.001 0.000 0.415 445 C C 0.903 175.918 174.990 0.041 0.000 1.366 445 C CA -0.358 58.668 59.018 0.014 0.000 1.756 445 C CB -0.335 27.396 27.740 -0.014 0.000 2.549 445 C HN 0.308 nan 8.230 nan 0.000 0.597 446 R N 3.484 124.019 120.500 0.058 0.000 2.633 446 R HA 0.222 4.562 4.340 0.001 0.000 0.348 446 R C -0.462 175.899 176.300 0.101 0.000 1.100 446 R CA 0.038 56.175 56.100 0.061 0.000 1.068 446 R CB -0.690 29.639 30.300 0.050 0.000 1.351 446 R HN 0.942 nan 8.270 nan 0.000 0.575 447 H N -0.421 118.651 119.070 0.003 0.000 2.865 447 H HA 0.548 5.104 4.556 0.001 0.000 0.362 447 H C -1.298 174.033 175.328 0.005 0.000 1.114 447 H CA -0.480 55.570 56.048 0.004 0.000 1.208 447 H CB 1.294 31.056 29.762 0.000 0.000 1.727 447 H HN -0.064 nan 8.280 nan 0.000 0.534 448 L N 3.775 124.879 121.223 -0.197 0.000 2.354 448 L HA 0.384 4.725 4.340 0.001 0.000 0.264 448 L C -0.726 176.121 176.870 -0.039 0.000 1.008 448 L CA -0.893 53.933 54.840 -0.024 0.000 0.819 448 L CB 2.393 44.431 42.059 -0.035 0.000 1.339 448 L HN 0.652 nan 8.230 nan 0.000 0.420 449 Q N 2.830 122.667 119.800 0.062 0.000 2.571 449 Q HA 0.340 4.680 4.340 0.001 0.000 0.243 449 Q C -1.083 174.933 176.000 0.026 0.000 1.055 449 Q CA -0.764 55.077 55.803 0.063 0.000 0.815 449 Q CB 0.848 29.645 28.738 0.099 0.000 1.151 449 Q HN 0.403 nan 8.270 nan 0.000 0.519 450 I N 3.215 123.789 120.570 0.007 0.000 2.533 450 I HA 0.091 4.262 4.170 0.001 0.000 0.284 450 I C 0.344 176.467 176.117 0.010 0.000 1.109 450 I CA 0.049 61.354 61.300 0.008 0.000 1.412 450 I CB 0.271 38.272 38.000 0.002 0.000 1.396 450 I HN 0.573 nan 8.210 nan 0.000 0.543 451 D N 7.192 127.598 120.400 0.011 0.000 2.283 451 D HA 0.646 5.286 4.640 0.001 0.000 0.248 451 D C 0.362 176.669 176.300 0.012 0.000 1.072 451 D CA -0.032 53.975 54.000 0.010 0.000 0.929 451 D CB 2.070 42.875 40.800 0.008 0.000 1.182 451 D HN 0.291 nan 8.370 nan 0.000 0.433 452 I N 0.000 120.576 120.570 0.010 0.000 2.984 452 I HA 0.000 4.170 4.170 0.001 0.000 0.288 452 I CA 0.000 61.306 61.300 0.010 0.000 1.566 452 I CB 0.000 38.003 38.000 0.005 0.000 1.214 452 I HN 0.000 nan 8.210 nan 0.000 0.494