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 3is7_1_O DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.883 174.900 -0.029 0.000 0.946 3 G CA 0.000 45.055 45.100 -0.074 0.000 0.502 4 D N 0.839 121.237 120.400 -0.002 0.000 2.425 4 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 4 D C 1.480 177.805 176.300 0.043 0.000 1.147 4 D CA -0.029 53.990 54.000 0.032 0.000 0.879 4 D CB 1.193 42.030 40.800 0.062 0.000 1.179 4 D HN 0.391 nan 8.370 nan 0.000 0.456 5 K N 1.820 122.238 120.400 0.030 0.000 2.148 5 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 5 K C 1.732 178.335 176.600 0.005 0.000 1.050 5 K CA 0.754 57.046 56.287 0.008 0.000 0.942 5 K CB 0.251 32.747 32.500 -0.007 0.000 0.724 5 K HN 0.128 nan 8.250 nan 0.000 0.446 6 K N -0.147 120.270 120.400 0.028 0.000 2.155 6 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 6 K C 2.027 178.656 176.600 0.048 0.000 1.052 6 K CA 1.000 57.243 56.287 -0.072 0.000 0.948 6 K CB -0.429 31.910 32.500 -0.268 0.000 0.728 6 K HN 0.088 nan 8.250 nan 0.000 0.448 7 V N 1.346 121.392 119.914 0.219 0.000 2.252 7 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 7 V C 2.154 178.334 176.094 0.143 0.000 1.056 7 V CA 2.190 64.636 62.300 0.242 0.000 1.022 7 V CB -0.527 31.392 31.823 0.159 0.000 0.641 7 V HN 0.365 nan 8.190 nan 0.000 0.445 8 I N -0.611 120.005 120.570 0.076 0.000 2.208 8 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 8 I C 2.685 178.814 176.117 0.020 0.000 1.097 8 I CA 1.667 62.991 61.300 0.041 0.000 1.363 8 I CB -0.414 37.594 38.000 0.014 0.000 1.051 8 I HN 0.392 nan 8.210 nan 0.000 0.413 9 Q N -0.395 119.393 119.800 -0.021 0.000 2.079 9 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 9 Q C 2.297 178.247 176.000 -0.083 0.000 0.974 9 Q CA 1.201 56.954 55.803 -0.083 0.000 0.840 9 Q CB -0.142 28.495 28.738 -0.168 0.000 0.898 9 Q HN 0.590 nan 8.270 nan 0.000 0.430 10 H N 0.505 119.551 119.070 -0.041 0.000 2.319 10 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 10 H C 2.213 177.539 175.328 -0.003 0.000 1.092 10 H CA 1.242 57.275 56.048 -0.026 0.000 1.302 10 H CB -0.102 29.653 29.762 -0.013 0.000 1.373 10 H HN 0.228 nan 8.280 nan 0.000 0.497 11 L N 0.460 121.763 121.223 0.133 0.000 2.083 11 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 11 L C 2.330 179.231 176.870 0.051 0.000 1.083 11 L CA 0.902 55.791 54.840 0.082 0.000 0.752 11 L CB -0.347 41.756 42.059 0.072 0.000 0.899 11 L HN 0.223 nan 8.230 nan 0.000 0.433 12 N N 0.169 118.887 118.700 0.031 0.000 2.216 12 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 12 N C 1.792 177.305 175.510 0.006 0.000 1.017 12 N CA 1.034 54.091 53.050 0.011 0.000 0.861 12 N CB -0.006 38.477 38.487 -0.006 0.000 0.986 12 N HN 0.299 nan 8.380 nan 0.000 0.428 13 K N 0.758 121.159 120.400 0.003 0.000 2.026 13 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 13 K C 1.817 178.431 176.600 0.024 0.000 1.048 13 K CA 0.868 57.156 56.287 0.003 0.000 0.929 13 K CB 0.050 32.547 32.500 -0.005 0.000 0.713 13 K HN -0.024 nan 8.250 nan 0.000 0.439 14 I N 1.458 122.055 120.570 0.045 0.000 2.179 14 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 14 I C 2.377 178.513 176.117 0.032 0.000 1.088 14 I CA 0.881 62.206 61.300 0.041 0.000 1.357 14 I CB -1.266 36.761 38.000 0.046 0.000 1.051 14 I HN 0.282 nan 8.210 nan 0.000 0.409 15 L N 1.790 123.032 121.223 0.031 0.000 2.043 15 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 15 L C 2.422 179.298 176.870 0.010 0.000 1.075 15 L CA 2.351 57.206 54.840 0.025 0.000 0.752 15 L CB -1.377 40.695 42.059 0.023 0.000 0.891 15 L HN 0.236 nan 8.230 nan 0.000 0.432 16 G N -0.906 107.896 108.800 0.003 0.000 2.418 16 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 16 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 16 G C 1.435 176.327 174.900 -0.013 0.000 1.158 16 G CA 0.839 45.934 45.100 -0.009 0.000 0.771 16 G HN 0.481 nan 8.290 nan 0.000 0.545 17 N N 0.776 119.475 118.700 -0.002 0.000 2.166 17 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 17 N C 2.121 177.621 175.510 -0.017 0.000 1.019 17 N CA 0.926 53.973 53.050 -0.005 0.000 0.856 17 N CB -0.190 38.306 38.487 0.014 0.000 0.993 17 N HN 0.320 nan 8.380 nan 0.000 0.426 18 E N 0.813 121.016 120.200 0.004 0.000 2.072 18 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 18 E C 2.244 178.823 176.600 -0.035 0.000 0.985 18 E CA 0.304 56.712 56.400 0.013 0.000 0.801 18 E CB -0.252 29.484 29.700 0.060 0.000 0.750 18 E HN 0.373 nan 8.360 nan 0.000 0.452 19 L N 0.630 121.833 121.223 -0.035 0.000 2.042 19 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 19 L C 2.553 179.372 176.870 -0.086 0.000 1.076 19 L CA 1.010 55.817 54.840 -0.054 0.000 0.749 19 L CB -0.442 41.593 42.059 -0.041 0.000 0.893 19 L HN 0.092 nan 8.230 nan 0.000 0.432 20 I N -0.313 120.202 120.570 -0.092 0.000 2.252 20 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 20 I C 2.795 178.778 176.117 -0.224 0.000 1.102 20 I CA 1.155 62.382 61.300 -0.122 0.000 1.385 20 I CB -0.431 37.513 38.000 -0.094 0.000 1.064 20 I HN 0.210 nan 8.210 nan 0.000 0.414 21 A N 1.063 123.710 122.820 -0.288 0.000 1.898 21 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 21 A C 2.295 179.481 177.584 -0.664 0.000 1.181 21 A CA 1.329 52.965 52.037 -0.668 0.000 0.620 21 A CB -0.787 17.909 19.000 -0.505 0.000 0.819 21 A HN 0.349 nan 8.150 nan 0.000 0.442 22 I N 0.116 120.528 120.570 -0.264 0.000 2.118 22 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 22 I C 2.179 178.270 176.117 -0.043 0.000 1.070 22 I CA 1.709 62.953 61.300 -0.095 0.000 1.327 22 I CB -0.506 37.460 38.000 -0.056 0.000 1.034 22 I HN 0.318 nan 8.210 nan 0.000 0.405 23 N N 0.313 118.957 118.700 -0.092 0.000 2.142 23 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 23 N C 1.735 177.213 175.510 -0.053 0.000 1.023 23 N CA 1.016 54.038 53.050 -0.046 0.000 0.852 23 N CB -0.369 38.071 38.487 -0.079 0.000 0.998 23 N HN 0.434 nan 8.380 nan 0.000 0.424 24 Q N -0.585 119.103 119.800 -0.187 0.000 2.050 24 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 24 Q C 1.230 177.128 176.000 -0.169 0.000 0.980 24 Q CA 1.247 56.885 55.803 -0.275 0.000 0.840 24 Q CB -0.096 28.448 28.738 -0.322 0.000 0.898 24 Q HN 0.339 nan 8.270 nan 0.000 0.424 25 Y N -0.564 119.717 120.300 -0.033 0.000 2.242 25 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 25 Y C 1.982 177.934 175.900 0.087 0.000 1.137 25 Y CA 0.488 58.637 58.100 0.082 0.000 1.181 25 Y CB -0.974 37.569 38.460 0.138 0.000 0.989 25 Y HN 0.205 nan 8.280 nan 0.000 0.527 26 F N -0.157 119.874 119.950 0.134 0.000 2.102 26 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 26 F C 2.278 178.115 175.800 0.061 0.000 1.105 26 F CA 1.019 59.078 58.000 0.098 0.000 1.239 26 F CB -0.540 38.486 39.000 0.043 0.000 0.991 26 F HN 0.024 nan 8.300 nan 0.000 0.474 27 L N 0.057 121.397 121.223 0.194 0.000 2.042 27 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 27 L C 2.330 179.190 176.870 -0.018 0.000 1.076 27 L CA 2.081 56.957 54.840 0.059 0.000 0.749 27 L CB -1.213 40.839 42.059 -0.011 0.000 0.893 27 L HN 0.258 nan 8.230 nan 0.000 0.432 28 H N -2.151 116.861 119.070 -0.096 0.000 2.387 28 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 28 H C 2.418 177.610 175.328 -0.227 0.000 1.090 28 H CA 1.015 56.876 56.048 -0.311 0.000 1.332 28 H CB 0.176 29.792 29.762 -0.244 0.000 1.386 28 H HN 0.444 nan 8.280 nan 0.000 0.516 29 S N 0.354 116.122 115.700 0.112 0.000 2.356 29 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 29 S C 2.161 176.752 174.600 -0.015 0.000 1.032 29 S CA 1.082 59.360 58.200 0.130 0.000 1.005 29 S CB 0.079 63.237 63.200 -0.071 0.000 0.867 29 S HN 0.205 nan 8.310 nan 0.000 0.449 30 R N 0.793 121.205 120.500 -0.147 0.000 2.115 30 R HA 0.224 4.564 4.340 -0.000 0.000 0.230 30 R C 2.308 178.488 176.300 -0.199 0.000 1.111 30 R CA 1.324 57.339 56.100 -0.141 0.000 0.976 30 R CB -0.802 29.448 30.300 -0.083 0.000 0.870 30 R HN 0.525 nan 8.270 nan 0.000 0.445 31 M N -1.671 117.731 119.600 -0.330 0.000 2.132 31 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 31 M C 1.521 177.340 176.300 -0.802 0.000 1.065 31 M CA 1.323 56.205 55.300 -0.698 0.000 1.122 31 M CB -0.288 31.770 32.600 -0.903 0.000 1.365 31 M HN 0.139 nan 8.290 nan 0.000 0.411 32 W N 1.305 122.369 121.300 -0.393 0.000 2.358 32 W HA -0.112 4.548 4.660 -0.000 0.000 0.303 32 W C 2.026 178.513 176.519 -0.055 0.000 1.208 32 W CA 1.275 58.542 57.345 -0.130 0.000 1.274 32 W CB -1.363 28.100 29.460 0.005 0.000 1.138 32 W HN 0.415 nan 8.180 nan 0.000 0.515 33 N N 0.114 118.887 118.700 0.122 0.000 2.120 33 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 33 N C 1.320 176.854 175.510 0.040 0.000 1.024 33 N CA 1.527 54.617 53.050 0.066 0.000 0.852 33 N CB -0.480 38.006 38.487 -0.003 0.000 1.003 33 N HN -0.013 nan 8.380 nan 0.000 0.424 34 D N 0.196 120.559 120.400 -0.061 0.000 2.149 34 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 34 D C 1.001 177.371 176.300 0.117 0.000 0.990 34 D CA 1.005 54.976 54.000 -0.048 0.000 0.839 34 D CB -0.008 40.683 40.800 -0.181 0.000 0.948 34 D HN 0.302 nan 8.370 nan 0.000 0.460 35 W N 0.176 121.530 121.300 0.090 0.000 3.180 35 W HA 0.397 5.057 4.660 -0.000 0.000 0.254 35 W C 1.698 178.267 176.519 0.082 0.000 1.318 35 W CA 0.801 58.201 57.345 0.091 0.000 1.608 35 W CB -0.685 28.854 29.460 0.132 0.000 1.124 35 W HN 0.245 nan 8.180 nan 0.000 0.694 36 G N 0.598 109.557 108.800 0.265 0.000 2.148 36 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 36 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 36 G C 0.143 175.126 174.900 0.138 0.000 0.981 36 G CA -0.112 45.086 45.100 0.164 0.000 0.670 36 G HN 0.215 nan 8.290 nan 0.000 0.528 37 L N 0.327 121.677 121.223 0.212 0.000 2.466 37 L HA 0.331 4.671 4.340 -0.000 0.000 0.248 37 L C 1.751 178.677 176.870 0.092 0.000 1.240 37 L CA -0.395 54.526 54.840 0.136 0.000 1.180 37 L CB 0.354 42.533 42.059 0.200 0.000 1.413 37 L HN 0.112 nan 8.230 nan 0.000 0.406 38 K N 0.441 120.878 120.400 0.061 0.000 2.217 38 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 38 K C 2.072 178.697 176.600 0.042 0.000 1.051 38 K CA 0.765 57.086 56.287 0.056 0.000 0.952 38 K CB 0.118 32.651 32.500 0.055 0.000 0.736 38 K HN 0.370 nan 8.250 nan 0.000 0.453 39 R N 1.101 121.612 120.500 0.018 0.000 2.073 39 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 39 R C 2.159 178.510 176.300 0.085 0.000 1.120 39 R CA 0.877 56.994 56.100 0.029 0.000 0.967 39 R CB -0.132 30.115 30.300 -0.088 0.000 0.862 39 R HN 0.111 nan 8.270 nan 0.000 0.436 40 L N -0.388 120.832 121.223 -0.004 0.000 2.017 40 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 40 L C 2.551 179.388 176.870 -0.055 0.000 1.073 40 L CA 1.630 56.311 54.840 -0.265 0.000 0.745 40 L CB -0.742 40.675 42.059 -1.071 0.000 0.894 40 L HN 0.430 nan 8.230 nan 0.000 0.432 41 G N -0.799 108.046 108.800 0.074 0.000 2.440 41 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 41 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 41 G C 1.693 176.664 174.900 0.119 0.000 1.154 41 G CA 0.869 46.090 45.100 0.202 0.000 0.767 41 G HN 0.499 nan 8.290 nan 0.000 0.552 42 A N 0.045 122.918 122.820 0.089 0.000 1.929 42 A HA 0.016 4.335 4.320 -0.000 0.000 0.216 42 A C 2.045 179.727 177.584 0.163 0.000 1.176 42 A CA 1.863 53.949 52.037 0.082 0.000 0.628 42 A CB -0.676 18.386 19.000 0.103 0.000 0.816 42 A HN 0.534 nan 8.150 nan 0.000 0.444 43 H N -0.455 118.669 119.070 0.089 0.000 2.353 43 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 43 H C 2.003 177.328 175.328 -0.005 0.000 1.090 43 H CA 2.018 58.092 56.048 0.044 0.000 1.327 43 H CB 0.028 29.772 29.762 -0.030 0.000 1.383 43 H HN 0.500 nan 8.280 nan 0.000 0.508 44 E N -0.645 119.664 120.200 0.182 0.000 2.204 44 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 44 E C 1.886 178.513 176.600 0.045 0.000 0.989 44 E CA 0.969 57.472 56.400 0.172 0.000 0.824 44 E CB -0.461 29.519 29.700 0.466 0.000 0.756 44 E HN 0.663 nan 8.360 nan 0.000 0.477 45 Y N -0.005 120.212 120.300 -0.139 0.000 2.181 45 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 45 Y C 1.839 177.562 175.900 -0.295 0.000 1.146 45 Y CA 2.458 60.390 58.100 -0.281 0.000 1.164 45 Y CB -0.485 37.737 38.460 -0.396 0.000 0.982 45 Y HN 0.218 nan 8.280 nan 0.000 0.515 46 H N -0.200 118.759 119.070 -0.185 0.000 2.389 46 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 46 H C 2.072 177.191 175.328 -0.348 0.000 1.081 46 H CA 1.451 57.305 56.048 -0.323 0.000 1.345 46 H CB 0.112 29.702 29.762 -0.287 0.000 1.393 46 H HN 0.337 nan 8.280 nan 0.000 0.520 47 E N 0.126 120.151 120.200 -0.292 0.000 2.077 47 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 47 E C 2.398 178.983 176.600 -0.025 0.000 0.989 47 E CA 0.991 57.215 56.400 -0.294 0.000 0.800 47 E CB -0.401 28.958 29.700 -0.568 0.000 0.746 47 E HN 0.303 nan 8.360 nan 0.000 0.452 48 S N 0.540 116.265 115.700 0.042 0.000 2.359 48 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 48 S C 1.998 176.588 174.600 -0.017 0.000 1.035 48 S CA 0.781 59.068 58.200 0.143 0.000 1.018 48 S CB -0.070 63.256 63.200 0.210 0.000 0.876 48 S HN 0.089 nan 8.310 nan 0.000 0.448 49 I N 2.277 122.724 120.570 -0.205 0.000 2.208 49 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 49 I C 2.065 178.080 176.117 -0.170 0.000 1.097 49 I CA 1.475 62.642 61.300 -0.221 0.000 1.363 49 I CB -1.627 36.172 38.000 -0.335 0.000 1.051 49 I HN 0.322 nan 8.210 nan 0.000 0.413 50 D N 0.780 121.073 120.400 -0.179 0.000 2.123 50 D HA -0.172 4.467 4.640 -0.000 0.000 0.196 50 D C 2.110 178.176 176.300 -0.390 0.000 0.992 50 D CA 1.009 54.842 54.000 -0.279 0.000 0.833 50 D CB -0.108 40.562 40.800 -0.217 0.000 0.954 50 D HN 0.354 nan 8.370 nan 0.000 0.455 51 E N -0.007 120.132 120.200 -0.102 0.000 2.150 51 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 51 E C 2.211 178.797 176.600 -0.024 0.000 0.985 51 E CA 0.437 56.859 56.400 0.036 0.000 0.814 51 E CB -0.219 29.561 29.700 0.133 0.000 0.752 51 E HN 0.427 nan 8.360 nan 0.000 0.466 52 M N 0.501 120.062 119.600 -0.065 0.000 2.132 52 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 52 M C 2.150 178.410 176.300 -0.066 0.000 1.065 52 M CA 1.433 56.700 55.300 -0.055 0.000 1.122 52 M CB -0.144 32.418 32.600 -0.063 0.000 1.365 52 M HN -0.057 nan 8.290 nan 0.000 0.411 53 K N -0.679 119.639 120.400 -0.137 0.000 2.057 53 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 53 K C 1.686 178.259 176.600 -0.045 0.000 1.050 53 K CA 1.464 57.680 56.287 -0.119 0.000 0.935 53 K CB -0.395 31.998 32.500 -0.179 0.000 0.715 53 K HN 0.520 nan 8.250 nan 0.000 0.439 54 H N 0.295 119.374 119.070 0.014 0.000 2.319 54 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 54 H C 2.223 177.562 175.328 0.018 0.000 1.092 54 H CA 0.989 57.050 56.048 0.021 0.000 1.302 54 H CB -0.079 29.703 29.762 0.033 0.000 1.373 54 H HN 0.278 nan 8.280 nan 0.000 0.497 55 A N 0.896 123.795 122.820 0.132 0.000 1.948 55 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 55 A C 2.032 179.645 177.584 0.049 0.000 1.177 55 A CA 2.069 54.148 52.037 0.070 0.000 0.636 55 A CB -0.427 18.594 19.000 0.034 0.000 0.815 55 A HN 0.448 nan 8.150 nan 0.000 0.449 56 D N -0.475 119.947 120.400 0.037 0.000 2.097 56 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 56 D C 1.918 178.241 176.300 0.039 0.000 0.984 56 D CA 1.529 55.544 54.000 0.026 0.000 0.826 56 D CB -0.197 40.609 40.800 0.009 0.000 0.973 56 D HN 0.477 nan 8.370 nan 0.000 0.460 57 K N -0.209 120.224 120.400 0.055 0.000 2.097 57 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 57 K C 2.381 179.018 176.600 0.062 0.000 1.049 57 K CA 0.682 57.004 56.287 0.058 0.000 0.933 57 K CB -0.110 32.435 32.500 0.075 0.000 0.717 57 K HN 0.217 nan 8.250 nan 0.000 0.442 58 L N 0.856 122.120 121.223 0.068 0.000 2.046 58 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 58 L C 2.360 179.265 176.870 0.058 0.000 1.077 58 L CA 1.242 56.119 54.840 0.062 0.000 0.747 58 L CB -0.413 41.681 42.059 0.060 0.000 0.896 58 L HN 0.176 nan 8.230 nan 0.000 0.432 59 I N -0.398 120.201 120.570 0.049 0.000 2.226 59 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 59 I C 2.423 178.573 176.117 0.054 0.000 1.100 59 I CA 1.385 62.711 61.300 0.043 0.000 1.374 59 I CB -0.306 37.712 38.000 0.030 0.000 1.057 59 I HN 0.296 nan 8.210 nan 0.000 0.413 60 E N 0.307 120.541 120.200 0.056 0.000 2.110 60 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 60 E C 2.210 178.877 176.600 0.111 0.000 0.988 60 E CA 0.935 57.376 56.400 0.067 0.000 0.804 60 E CB -0.076 29.649 29.700 0.042 0.000 0.745 60 E HN 0.224 nan 8.360 nan 0.000 0.458 61 R N 1.224 121.789 120.500 0.108 0.000 2.075 61 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 61 R C 2.013 178.418 176.300 0.176 0.000 1.126 61 R CA 1.146 57.344 56.100 0.164 0.000 0.963 61 R CB -0.462 29.911 30.300 0.121 0.000 0.858 61 R HN 0.137 nan 8.270 nan 0.000 0.435 62 I N 0.082 120.715 120.570 0.106 0.000 2.163 62 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 62 I C 1.688 177.840 176.117 0.060 0.000 1.085 62 I CA 0.891 62.233 61.300 0.070 0.000 1.347 62 I CB -0.325 37.703 38.000 0.047 0.000 1.044 62 I HN 0.167 nan 8.210 nan 0.000 0.408 63 L N -0.097 121.173 121.223 0.077 0.000 2.046 63 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 63 L C 2.387 179.313 176.870 0.094 0.000 1.077 63 L CA 1.859 56.740 54.840 0.068 0.000 0.747 63 L CB -1.470 40.632 42.059 0.072 0.000 0.896 63 L HN 0.241 nan 8.230 nan 0.000 0.432 64 F N 0.115 120.072 119.950 0.012 0.000 2.216 64 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 64 F C 2.005 177.813 175.800 0.012 0.000 1.085 64 F CA 1.348 59.356 58.000 0.012 0.000 1.326 64 F CB -0.253 38.756 39.000 0.015 0.000 1.027 64 F HN 0.014 nan 8.300 nan 0.000 0.497 65 L N 0.167 121.274 121.223 -0.194 0.000 2.591 65 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 65 L C 0.484 177.237 176.870 -0.194 0.000 1.133 65 L CA 0.587 55.247 54.840 -0.300 0.000 0.880 65 L CB -0.661 41.339 42.059 -0.099 0.000 1.033 65 L HN 0.168 nan 8.230 nan 0.000 0.450 66 E N -0.763 119.356 120.200 -0.134 0.000 2.957 66 E HA -0.150 4.200 4.350 -0.000 0.000 0.287 66 E C 0.668 177.239 176.600 -0.049 0.000 0.976 66 E CA 0.275 56.624 56.400 -0.084 0.000 0.907 66 E CB -1.423 28.214 29.700 -0.105 0.000 1.456 66 E HN 0.608 nan 8.360 nan 0.000 0.421 67 G N -0.123 108.659 108.800 -0.031 0.000 2.537 67 G HA2 0.662 4.622 3.960 -0.000 0.000 0.297 67 G HA3 0.662 4.622 3.960 -0.000 0.000 0.297 67 G C -0.322 174.574 174.900 -0.007 0.000 1.310 67 G CA -0.778 44.312 45.100 -0.016 0.000 1.027 67 G HN 0.048 nan 8.290 nan 0.000 0.505 68 L N 1.219 122.438 121.223 -0.006 0.000 2.294 68 L HA 0.310 4.650 4.340 -0.000 0.000 0.283 68 L C -2.285 174.585 176.870 -0.000 0.000 1.015 68 L CA -1.609 53.228 54.840 -0.004 0.000 0.831 68 L CB 2.256 44.310 42.059 -0.009 0.000 1.217 68 L HN 0.257 nan 8.230 nan 0.000 0.420 69 P HA 0.086 nan 4.420 nan 0.000 0.276 69 P C -0.845 176.455 177.300 -0.000 0.000 1.230 69 P CA -0.322 62.783 63.100 0.007 0.000 0.776 69 P CB 0.580 32.288 31.700 0.013 0.000 0.888 70 N N 3.227 121.926 118.700 -0.003 0.000 2.546 70 N HA 0.141 4.881 4.740 -0.000 0.000 0.238 70 N C -0.372 175.132 175.510 -0.010 0.000 0.984 70 N CA -0.188 52.856 53.050 -0.009 0.000 0.935 70 N CB -0.030 38.449 38.487 -0.013 0.000 1.122 70 N HN 0.122 nan 8.380 nan 0.000 0.510 71 L N 2.577 123.793 121.223 -0.012 0.000 2.667 71 L HA 0.269 4.609 4.340 -0.000 0.000 0.232 71 L C 1.864 178.721 176.870 -0.020 0.000 1.138 71 L CA 0.223 55.053 54.840 -0.016 0.000 0.921 71 L CB 0.118 42.167 42.059 -0.016 0.000 1.180 71 L HN 0.533 nan 8.230 nan 0.000 0.487 72 Q N -0.167 119.622 119.800 -0.019 0.000 2.250 72 Q HA 0.045 4.385 4.340 -0.000 0.000 0.200 72 Q C -0.109 175.877 176.000 -0.022 0.000 0.941 72 Q CA 0.929 56.719 55.803 -0.021 0.000 0.872 72 Q CB 0.499 29.226 28.738 -0.018 0.000 0.965 72 Q HN 0.240 nan 8.270 nan 0.000 0.480 73 D N 0.859 121.246 120.400 -0.022 0.000 2.359 73 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 73 D C -1.136 175.149 176.300 -0.026 0.000 1.118 73 D CA -0.252 53.734 54.000 -0.023 0.000 0.844 73 D CB 1.309 42.095 40.800 -0.022 0.000 1.059 73 D HN 0.134 nan 8.370 nan 0.000 0.493 74 L N 2.731 123.937 121.223 -0.028 0.000 2.316 74 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 74 L C 0.588 177.439 176.870 -0.032 0.000 1.006 74 L CA -0.291 54.529 54.840 -0.033 0.000 0.836 74 L CB 1.425 43.462 42.059 -0.037 0.000 1.221 74 L HN 0.350 nan 8.230 nan 0.000 0.418 75 G N 2.290 111.071 108.800 -0.032 0.000 2.486 75 G HA2 0.216 4.176 3.960 -0.000 0.000 0.272 75 G HA3 0.216 4.176 3.960 -0.000 0.000 0.272 75 G C -0.831 174.050 174.900 -0.031 0.000 1.426 75 G CA -0.543 44.540 45.100 -0.028 0.000 1.058 75 G HN 0.551 nan 8.290 nan 0.000 0.531 76 K N -0.547 119.838 120.400 -0.025 0.000 2.258 76 K HA 0.373 4.693 4.320 -0.000 0.000 0.284 76 K C -0.326 176.256 176.600 -0.030 0.000 1.051 76 K CA -0.692 55.581 56.287 -0.023 0.000 0.923 76 K CB 0.323 32.815 32.500 -0.012 0.000 1.046 76 K HN 0.313 nan 8.250 nan 0.000 0.474 77 L N 4.742 125.941 121.223 -0.039 0.000 2.349 77 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 77 L C 0.252 177.104 176.870 -0.030 0.000 1.115 77 L CA 0.014 54.820 54.840 -0.056 0.000 0.820 77 L CB 0.853 42.868 42.059 -0.074 0.000 1.135 77 L HN 0.611 nan 8.230 nan 0.000 0.445 78 L N 5.090 126.302 121.223 -0.019 0.000 2.287 78 L HA 0.391 4.731 4.340 -0.000 0.000 0.280 78 L C -0.575 176.338 176.870 0.072 0.000 1.055 78 L CA -0.456 54.405 54.840 0.036 0.000 0.863 78 L CB 0.373 42.472 42.059 0.067 0.000 1.245 78 L HN 0.319 nan 8.230 nan 0.000 0.432 79 I N 2.590 123.208 120.570 0.081 0.000 2.315 79 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 79 I C 1.064 177.303 176.117 0.202 0.000 1.006 79 I CA -0.159 61.254 61.300 0.188 0.000 1.265 79 I CB 0.986 39.032 38.000 0.077 0.000 1.387 79 I HN 0.483 nan 8.210 nan 0.000 0.475 80 G N 5.173 114.121 108.800 0.247 0.000 2.588 80 G HA2 0.431 4.391 3.960 -0.000 0.000 0.281 80 G HA3 0.431 4.391 3.960 -0.000 0.000 0.281 80 G C 0.408 175.344 174.900 0.059 0.000 1.236 80 G CA -0.272 44.870 45.100 0.070 0.000 0.969 80 G HN 0.736 nan 8.290 nan 0.000 0.504 81 E N -1.366 118.881 120.200 0.079 0.000 2.601 81 E HA 0.120 4.470 4.350 -0.000 0.000 0.219 81 E C -0.154 176.571 176.600 0.208 0.000 0.964 81 E CA -0.296 56.193 56.400 0.149 0.000 1.050 81 E CB 0.405 30.167 29.700 0.103 0.000 1.068 81 E HN 0.519 nan 8.360 nan 0.000 0.496 82 N N -0.703 118.083 118.700 0.143 0.000 2.853 82 N HA 0.155 4.895 4.740 -0.000 0.000 0.258 82 N C 0.366 175.997 175.510 0.201 0.000 1.444 82 N CA -0.567 52.562 53.050 0.130 0.000 0.837 82 N CB 0.881 39.363 38.487 -0.008 0.000 1.489 82 N HN -0.292 nan 8.380 nan 0.000 0.529 83 T N -0.404 114.337 114.554 0.311 0.000 2.665 83 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 83 T C 1.402 176.263 174.700 0.268 0.000 1.035 83 T CA 2.011 64.406 62.100 0.492 0.000 1.151 83 T CB -0.407 68.777 68.868 0.527 0.000 0.862 83 T HN 0.631 nan 8.240 nan 0.000 0.438 84 Q N 0.435 120.306 119.800 0.119 0.000 2.084 84 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 84 Q C 2.230 178.253 176.000 0.039 0.000 0.978 84 Q CA 1.474 57.297 55.803 0.032 0.000 0.844 84 Q CB -0.013 28.716 28.738 -0.014 0.000 0.898 84 Q HN 0.603 nan 8.270 nan 0.000 0.426 85 E N -0.372 119.854 120.200 0.044 0.000 2.106 85 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 85 E C 1.970 178.585 176.600 0.027 0.000 0.984 85 E CA 1.260 57.680 56.400 0.034 0.000 0.806 85 E CB -0.021 29.699 29.700 0.033 0.000 0.750 85 E HN 0.444 nan 8.360 nan 0.000 0.458 86 M N 0.268 119.848 119.600 -0.034 0.000 2.132 86 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 86 M C 2.216 178.542 176.300 0.042 0.000 1.065 86 M CA 1.254 56.393 55.300 -0.268 0.000 1.122 86 M CB -0.152 31.964 32.600 -0.807 0.000 1.365 86 M HN 0.086 nan 8.290 nan 0.000 0.411 87 L N -0.396 120.933 121.223 0.176 0.000 2.046 87 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 87 L C 2.686 179.618 176.870 0.104 0.000 1.077 87 L CA 1.217 56.167 54.840 0.185 0.000 0.747 87 L CB -0.626 41.493 42.059 0.099 0.000 0.896 87 L HN 0.285 nan 8.230 nan 0.000 0.432 88 Q N -0.378 119.462 119.800 0.066 0.000 2.084 88 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 88 Q C 2.357 178.406 176.000 0.082 0.000 0.978 88 Q CA 2.141 57.973 55.803 0.048 0.000 0.844 88 Q CB -0.574 28.180 28.738 0.027 0.000 0.898 88 Q HN 0.501 nan 8.270 nan 0.000 0.426 89 C N 0.853 120.225 119.300 0.120 0.000 2.401 89 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 89 C C 2.111 177.225 174.990 0.207 0.000 1.233 89 C CA 1.066 60.184 59.018 0.167 0.000 1.753 89 C CB -1.059 26.828 27.740 0.245 0.000 2.029 89 C HN 0.592 nan 8.230 nan 0.000 0.478 90 D N 0.334 120.896 120.400 0.269 0.000 2.144 90 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 90 D C 1.888 178.269 176.300 0.135 0.000 0.984 90 D CA 0.767 54.955 54.000 0.314 0.000 0.834 90 D CB -0.549 40.421 40.800 0.283 0.000 0.955 90 D HN 0.330 nan 8.370 nan 0.000 0.465 91 L N 1.181 122.443 121.223 0.065 0.000 2.056 91 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 91 L C 1.496 178.388 176.870 0.037 0.000 1.078 91 L CA 1.640 56.486 54.840 0.011 0.000 0.749 91 L CB -0.782 41.278 42.059 0.001 0.000 0.901 91 L HN -0.116 nan 8.230 nan 0.000 0.433 92 N N -0.228 118.506 118.700 0.056 0.000 2.104 92 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 92 N C 1.836 177.381 175.510 0.058 0.000 1.024 92 N CA 1.709 54.789 53.050 0.050 0.000 0.853 92 N CB -0.637 37.882 38.487 0.052 0.000 1.008 92 N HN 0.334 nan 8.380 nan 0.000 0.424 93 L N 1.774 123.047 121.223 0.084 0.000 2.046 93 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 93 L C 1.947 178.870 176.870 0.088 0.000 1.077 93 L CA 1.709 56.600 54.840 0.085 0.000 0.747 93 L CB -0.343 41.783 42.059 0.111 0.000 0.896 93 L HN 0.076 nan 8.230 nan 0.000 0.432 94 E N -0.487 119.772 120.200 0.098 0.000 2.152 94 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 94 E C 2.322 178.958 176.600 0.061 0.000 0.983 94 E CA 1.122 57.576 56.400 0.090 0.000 0.818 94 E CB -0.261 29.467 29.700 0.047 0.000 0.758 94 E HN 0.526 nan 8.360 nan 0.000 0.467 95 L N 0.851 122.101 121.223 0.045 0.000 2.046 95 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 95 L C 2.577 179.469 176.870 0.036 0.000 1.077 95 L CA 1.424 56.286 54.840 0.035 0.000 0.747 95 L CB -0.376 41.700 42.059 0.028 0.000 0.896 95 L HN 0.068 nan 8.230 nan 0.000 0.432 96 K N 0.708 121.130 120.400 0.037 0.000 2.097 96 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 96 K C 2.011 178.633 176.600 0.037 0.000 1.050 96 K CA 1.453 57.760 56.287 0.033 0.000 0.938 96 K CB -0.239 32.278 32.500 0.029 0.000 0.718 96 K HN 0.166 nan 8.250 nan 0.000 0.442 97 A N 0.086 122.934 122.820 0.047 0.000 1.902 97 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 97 A C 2.363 179.973 177.584 0.043 0.000 1.181 97 A CA 2.159 54.225 52.037 0.049 0.000 0.623 97 A CB -1.236 17.806 19.000 0.070 0.000 0.818 97 A HN 0.466 nan 8.150 nan 0.000 0.443 98 T N -0.861 113.719 114.554 0.045 0.000 2.821 98 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 98 T C 1.993 176.710 174.700 0.029 0.000 1.046 98 T CA 1.656 63.778 62.100 0.037 0.000 1.139 98 T CB -0.166 68.727 68.868 0.041 0.000 0.871 98 T HN 0.634 nan 8.240 nan 0.000 0.454 99 K N 0.693 121.112 120.400 0.031 0.000 2.026 99 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 99 K C 1.735 178.355 176.600 0.034 0.000 1.048 99 K CA 1.912 58.216 56.287 0.029 0.000 0.929 99 K CB -0.121 32.396 32.500 0.028 0.000 0.713 99 K HN 0.179 nan 8.250 nan 0.000 0.439 100 D N 0.833 121.257 120.400 0.041 0.000 2.144 100 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 100 D C 1.943 178.274 176.300 0.051 0.000 0.984 100 D CA 0.681 54.716 54.000 0.059 0.000 0.834 100 D CB -0.082 40.754 40.800 0.059 0.000 0.955 100 D HN 0.148 nan 8.370 nan 0.000 0.465 101 L N 0.950 122.192 121.223 0.031 0.000 2.017 101 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 101 L C 2.393 179.258 176.870 -0.008 0.000 1.073 101 L CA 1.422 56.268 54.840 0.010 0.000 0.745 101 L CB -0.912 41.149 42.059 0.004 0.000 0.894 101 L HN 0.013 nan 8.230 nan 0.000 0.432 102 R N -0.363 120.137 120.500 0.001 0.000 2.091 102 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 102 R C 2.083 178.370 176.300 -0.022 0.000 1.136 102 R CA 1.470 57.567 56.100 -0.006 0.000 0.959 102 R CB -0.257 30.047 30.300 0.007 0.000 0.856 102 R HN 0.500 nan 8.270 nan 0.000 0.437 103 E N 0.359 120.553 120.200 -0.010 0.000 2.110 103 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 103 E C 2.041 178.528 176.600 -0.188 0.000 0.988 103 E CA 1.168 57.557 56.400 -0.017 0.000 0.804 103 E CB -0.104 29.644 29.700 0.081 0.000 0.745 103 E HN 0.388 nan 8.360 nan 0.000 0.458 104 A N 0.965 123.626 122.820 -0.265 0.000 1.930 104 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 104 A C 2.140 179.554 177.584 -0.283 0.000 1.175 104 A CA 0.897 52.598 52.037 -0.559 0.000 0.627 104 A CB -0.420 18.464 19.000 -0.193 0.000 0.815 104 A HN 0.116 nan 8.150 nan 0.000 0.443 105 I N -0.581 119.908 120.570 -0.135 0.000 2.252 105 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 105 I C 2.334 178.407 176.117 -0.073 0.000 1.102 105 I CA 0.869 62.124 61.300 -0.075 0.000 1.385 105 I CB -0.225 37.755 38.000 -0.033 0.000 1.064 105 I HN 0.138 nan 8.210 nan 0.000 0.414 106 V N 0.508 120.383 119.914 -0.065 0.000 2.324 106 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 106 V C 2.496 178.551 176.094 -0.066 0.000 1.060 106 V CA 2.510 64.784 62.300 -0.043 0.000 1.042 106 V CB -0.907 30.908 31.823 -0.013 0.000 0.650 106 V HN 0.505 nan 8.190 nan 0.000 0.450 107 H N -0.788 118.177 119.070 -0.174 0.000 2.299 107 H HA -0.165 4.391 4.556 -0.000 0.000 0.302 107 H C 2.297 177.534 175.328 -0.152 0.000 1.078 107 H CA 2.356 58.310 56.048 -0.157 0.000 1.323 107 H CB -0.561 29.079 29.762 -0.204 0.000 1.381 107 H HN 0.420 nan 8.280 nan 0.000 0.498 108 C N 0.618 119.790 119.300 -0.213 0.000 2.413 108 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 108 C C 2.670 177.492 174.990 -0.281 0.000 1.248 108 C CA 1.442 60.327 59.018 -0.222 0.000 1.742 108 C CB -0.710 26.971 27.740 -0.100 0.000 2.017 108 C HN 0.704 nan 8.230 nan 0.000 0.481 109 E N 1.067 121.159 120.200 -0.180 0.000 2.038 109 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 109 E C 2.168 178.614 176.600 -0.257 0.000 1.000 109 E CA 1.885 58.216 56.400 -0.116 0.000 0.803 109 E CB -0.577 29.119 29.700 -0.007 0.000 0.750 109 E HN 0.704 nan 8.360 nan 0.000 0.448 110 Q N -0.181 119.438 119.800 -0.302 0.000 2.096 110 Q HA -0.132 4.207 4.340 -0.000 0.000 0.204 110 Q C 1.834 177.434 176.000 -0.666 0.000 0.982 110 Q CA 2.162 57.746 55.803 -0.365 0.000 0.850 110 Q CB -0.052 28.516 28.738 -0.283 0.000 0.901 110 Q HN 0.368 nan 8.270 nan 0.000 0.422 111 V N -3.160 116.344 119.914 -0.685 0.000 3.577 111 V HA 0.152 4.272 4.120 -0.000 0.000 0.294 111 V C -0.485 175.214 176.094 -0.659 0.000 1.317 111 V CA 0.664 62.564 62.300 -0.667 0.000 1.169 111 V CB -1.191 30.365 31.823 -0.445 0.000 1.011 111 V HN 0.611 nan 8.190 nan 0.000 0.426 112 H N -1.129 117.651 119.070 -0.483 0.000 3.022 112 H HA -0.151 4.405 4.556 -0.000 0.000 0.258 112 H C 0.321 175.135 175.328 -0.857 0.000 1.212 112 H CA 0.915 56.418 56.048 -0.908 0.000 1.126 112 H CB -1.833 27.674 29.762 -0.425 0.000 1.267 112 H HN 0.637 nan 8.280 nan 0.000 0.345 113 D N 0.315 120.411 120.400 -0.506 0.000 2.631 113 D HA 0.069 4.709 4.640 -0.000 0.000 0.227 113 D C 0.576 176.773 176.300 -0.171 0.000 1.146 113 D CA -0.292 53.565 54.000 -0.237 0.000 1.009 113 D CB -0.264 40.467 40.800 -0.116 0.000 1.057 113 D HN 0.363 nan 8.370 nan 0.000 0.509 114 Y N 0.614 120.942 120.300 0.047 0.000 2.352 114 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 114 Y C 2.339 178.257 175.900 0.030 0.000 1.136 114 Y CA 0.297 58.417 58.100 0.034 0.000 1.227 114 Y CB -0.354 38.129 38.460 0.039 0.000 0.991 114 Y HN 0.181 nan 8.280 nan 0.000 0.545 115 V N -1.260 118.750 119.914 0.160 0.000 2.323 115 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 115 V C 2.251 178.393 176.094 0.080 0.000 1.041 115 V CA 1.981 64.344 62.300 0.106 0.000 1.025 115 V CB -0.872 31.007 31.823 0.093 0.000 0.656 115 V HN 0.315 nan 8.190 nan 0.000 0.451 116 S N -0.163 115.582 115.700 0.075 0.000 2.359 116 S HA -0.264 4.205 4.470 -0.000 0.000 0.224 116 S C 2.094 176.719 174.600 0.042 0.000 1.035 116 S CA 2.011 60.246 58.200 0.058 0.000 1.018 116 S CB -0.451 62.781 63.200 0.052 0.000 0.876 116 S HN 0.594 nan 8.310 nan 0.000 0.448 117 R N 1.338 121.863 120.500 0.042 0.000 2.096 117 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 117 R C 1.883 178.210 176.300 0.044 0.000 1.139 117 R CA 2.119 58.243 56.100 0.041 0.000 0.952 117 R CB -0.533 29.814 30.300 0.078 0.000 0.854 117 R HN 0.265 nan 8.270 nan 0.000 0.436 118 D N 0.140 120.576 120.400 0.060 0.000 2.117 118 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 118 D C 1.986 178.303 176.300 0.029 0.000 0.987 118 D CA 1.198 55.225 54.000 0.045 0.000 0.829 118 D CB -0.121 40.709 40.800 0.049 0.000 0.961 118 D HN 0.310 nan 8.370 nan 0.000 0.460 119 L N -0.068 121.174 121.223 0.031 0.000 2.012 119 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 119 L C 2.316 179.188 176.870 0.003 0.000 1.073 119 L CA 1.202 56.056 54.840 0.024 0.000 0.748 119 L CB -0.202 41.878 42.059 0.034 0.000 0.891 119 L HN 0.137 nan 8.230 nan 0.000 0.431 120 L N -0.292 120.933 121.223 0.003 0.000 2.093 120 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 120 L C 2.720 179.576 176.870 -0.024 0.000 1.085 120 L CA 0.977 55.808 54.840 -0.015 0.000 0.755 120 L CB -0.779 41.275 42.059 -0.009 0.000 0.904 120 L HN 0.303 nan 8.230 nan 0.000 0.435 121 K N 0.544 120.940 120.400 -0.006 0.000 2.097 121 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 121 K C 1.509 178.103 176.600 -0.010 0.000 1.049 121 K CA 1.653 57.938 56.287 -0.003 0.000 0.933 121 K CB -0.161 32.346 32.500 0.011 0.000 0.717 121 K HN 0.249 nan 8.250 nan 0.000 0.442 122 D N 0.781 121.175 120.400 -0.010 0.000 2.117 122 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 122 D C 2.056 178.319 176.300 -0.061 0.000 0.987 122 D CA 0.928 54.922 54.000 -0.009 0.000 0.829 122 D CB -0.166 40.643 40.800 0.014 0.000 0.961 122 D HN 0.259 nan 8.370 nan 0.000 0.460 123 I N 0.392 120.875 120.570 -0.145 0.000 2.286 123 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 123 I C 2.262 178.268 176.117 -0.186 0.000 1.115 123 I CA 0.477 61.566 61.300 -0.351 0.000 1.392 123 I CB -0.069 37.717 38.000 -0.356 0.000 1.065 123 I HN 0.020 nan 8.210 nan 0.000 0.418 124 L N 0.883 122.057 121.223 -0.082 0.000 2.093 124 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 124 L C 2.380 179.252 176.870 0.003 0.000 1.085 124 L CA 1.866 56.690 54.840 -0.027 0.000 0.755 124 L CB -0.706 41.347 42.059 -0.010 0.000 0.904 124 L HN 0.263 nan 8.230 nan 0.000 0.435 125 E N -1.311 118.891 120.200 0.003 0.000 2.106 125 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 125 E C 2.236 178.869 176.600 0.055 0.000 0.984 125 E CA 1.169 57.587 56.400 0.030 0.000 0.806 125 E CB -0.157 29.560 29.700 0.029 0.000 0.750 125 E HN 0.571 nan 8.360 nan 0.000 0.458 126 S N 0.072 115.802 115.700 0.051 0.000 2.383 126 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 126 S C 1.703 176.391 174.600 0.147 0.000 1.026 126 S CA 1.111 59.378 58.200 0.112 0.000 0.981 126 S CB -0.211 63.100 63.200 0.186 0.000 0.818 126 S HN 0.273 nan 8.310 nan 0.000 0.472 127 E N 1.191 121.457 120.200 0.110 0.000 2.152 127 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 127 E C 2.014 178.707 176.600 0.156 0.000 0.983 127 E CA 0.833 57.332 56.400 0.166 0.000 0.818 127 E CB -0.391 29.380 29.700 0.117 0.000 0.758 127 E HN 0.733 nan 8.360 nan 0.000 0.467 128 E N 0.910 121.175 120.200 0.107 0.000 2.150 128 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 128 E C 1.906 178.580 176.600 0.123 0.000 0.985 128 E CA 0.555 57.013 56.400 0.097 0.000 0.814 128 E CB 0.032 29.771 29.700 0.066 0.000 0.752 128 E HN 0.336 nan 8.360 nan 0.000 0.466 129 E N -0.060 120.222 120.200 0.136 0.000 2.077 129 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 129 E C 1.987 178.736 176.600 0.249 0.000 0.989 129 E CA 0.945 57.440 56.400 0.158 0.000 0.800 129 E CB -0.154 29.621 29.700 0.125 0.000 0.746 129 E HN 0.399 nan 8.360 nan 0.000 0.452 130 H N 0.119 119.271 119.070 0.136 0.000 2.387 130 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 130 H C 2.147 177.594 175.328 0.199 0.000 1.090 130 H CA 0.939 57.090 56.048 0.172 0.000 1.332 130 H CB 0.150 29.996 29.762 0.139 0.000 1.386 130 H HN 0.115 nan 8.280 nan 0.000 0.516 131 I N 0.494 121.168 120.570 0.174 0.000 2.315 131 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 131 I C 2.318 178.494 176.117 0.098 0.000 1.117 131 I CA 1.237 62.581 61.300 0.072 0.000 1.404 131 I CB -0.202 37.830 38.000 0.054 0.000 1.071 131 I HN 0.343 nan 8.210 nan 0.000 0.419 132 D N 0.492 120.974 120.400 0.137 0.000 2.104 132 D HA -0.297 4.343 4.640 -0.000 0.000 0.194 132 D C 2.108 178.489 176.300 0.135 0.000 0.994 132 D CA 1.617 55.687 54.000 0.117 0.000 0.830 132 D CB -0.238 40.637 40.800 0.125 0.000 0.959 132 D HN 0.412 nan 8.370 nan 0.000 0.452 133 Y N 0.337 120.699 120.300 0.104 0.000 2.145 133 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 133 Y C 1.990 177.921 175.900 0.052 0.000 1.145 133 Y CA 1.255 59.412 58.100 0.095 0.000 1.148 133 Y CB -0.445 38.122 38.460 0.179 0.000 0.981 133 Y HN -0.027 nan 8.280 nan 0.000 0.507 134 L N 1.098 122.328 121.223 0.012 0.000 2.012 134 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 134 L C 2.373 179.145 176.870 -0.164 0.000 1.073 134 L CA 1.970 56.739 54.840 -0.120 0.000 0.748 134 L CB -1.446 40.590 42.059 -0.037 0.000 0.891 134 L HN 0.383 nan 8.230 nan 0.000 0.431 135 E N -1.370 118.775 120.200 -0.091 0.000 2.110 135 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 135 E C 1.979 178.509 176.600 -0.118 0.000 0.988 135 E CA 1.587 57.935 56.400 -0.085 0.000 0.804 135 E CB -0.107 29.570 29.700 -0.039 0.000 0.745 135 E HN 0.476 nan 8.360 nan 0.000 0.458 136 T N 1.344 115.821 114.554 -0.129 0.000 2.746 136 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 136 T C 1.789 176.363 174.700 -0.209 0.000 1.039 136 T CA 1.056 63.075 62.100 -0.136 0.000 1.142 136 T CB -0.083 68.729 68.868 -0.094 0.000 0.866 136 T HN 0.080 nan 8.240 nan 0.000 0.444 137 Q N 0.505 120.094 119.800 -0.351 0.000 2.079 137 Q HA 0.044 4.383 4.340 -0.000 0.000 0.200 137 Q C 2.422 178.145 176.000 -0.462 0.000 0.974 137 Q CA 0.830 56.389 55.803 -0.406 0.000 0.840 137 Q CB -0.826 27.610 28.738 -0.504 0.000 0.898 137 Q HN 0.344 nan 8.270 nan 0.000 0.430 138 L N 0.382 121.408 121.223 -0.328 0.000 2.013 138 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 138 L C 2.340 179.075 176.870 -0.226 0.000 1.073 138 L CA 2.234 56.915 54.840 -0.264 0.000 0.753 138 L CB -1.808 40.153 42.059 -0.163 0.000 0.890 138 L HN 0.320 nan 8.230 nan 0.000 0.432 139 G N -1.135 107.563 108.800 -0.170 0.000 2.422 139 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 139 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 139 G C 1.785 176.613 174.900 -0.120 0.000 1.146 139 G CA 0.636 45.664 45.100 -0.120 0.000 0.769 139 G HN 0.353 nan 8.290 nan 0.000 0.547 140 L N 0.025 121.162 121.223 -0.144 0.000 2.046 140 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 140 L C 2.830 179.634 176.870 -0.109 0.000 1.077 140 L CA 0.593 55.392 54.840 -0.069 0.000 0.747 140 L CB -0.344 41.754 42.059 0.064 0.000 0.896 140 L HN 0.190 nan 8.230 nan 0.000 0.432 141 I N -0.611 119.753 120.570 -0.344 0.000 2.151 141 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 141 I C 2.725 178.768 176.117 -0.124 0.000 1.080 141 I CA 1.208 62.334 61.300 -0.289 0.000 1.339 141 I CB -0.302 37.448 38.000 -0.418 0.000 1.039 141 I HN 0.371 nan 8.210 nan 0.000 0.409 142 Q N 0.838 120.567 119.800 -0.119 0.000 2.046 142 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 142 Q C 2.183 178.159 176.000 -0.041 0.000 0.975 142 Q CA 1.542 57.303 55.803 -0.070 0.000 0.836 142 Q CB -0.345 28.354 28.738 -0.066 0.000 0.896 142 Q HN 0.537 nan 8.270 nan 0.000 0.428 143 K N 0.269 120.648 120.400 -0.036 0.000 2.155 143 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 143 K C 1.923 178.527 176.600 0.006 0.000 1.052 143 K CA 1.459 57.738 56.287 -0.012 0.000 0.948 143 K CB 0.189 32.685 32.500 -0.007 0.000 0.728 143 K HN 0.216 nan 8.250 nan 0.000 0.448 144 V N -3.302 116.626 119.914 0.024 0.000 3.477 144 V HA 0.389 4.508 4.120 -0.000 0.000 0.297 144 V C 0.372 176.491 176.094 0.041 0.000 1.433 144 V CA 0.057 62.382 62.300 0.042 0.000 1.052 144 V CB -0.053 31.815 31.823 0.076 0.000 0.895 144 V HN 0.299 nan 8.190 nan 0.000 0.438 145 G N 0.599 109.415 108.800 0.026 0.000 2.721 145 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 145 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 145 G C -0.275 174.654 174.900 0.049 0.000 1.236 145 G CA -0.080 45.032 45.100 0.020 0.000 0.786 145 G HN 0.730 nan 8.290 nan 0.000 0.616 146 L N 0.859 122.099 121.223 0.028 0.000 2.042 146 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 146 L C 2.544 179.467 176.870 0.088 0.000 1.076 146 L CA 3.155 58.028 54.840 0.056 0.000 0.749 146 L CB -0.532 41.536 42.059 0.015 0.000 0.893 146 L HN 0.826 nan 8.230 nan 0.000 0.432 147 E N -0.886 119.343 120.200 0.047 0.000 2.047 147 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 147 E C 1.912 178.535 176.600 0.039 0.000 0.987 147 E CA 1.168 57.587 56.400 0.032 0.000 0.799 147 E CB -0.149 29.557 29.700 0.011 0.000 0.752 147 E HN 0.523 nan 8.360 nan 0.000 0.449 148 N N 0.391 119.119 118.700 0.047 0.000 2.120 148 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 148 N C 1.616 177.162 175.510 0.060 0.000 1.024 148 N CA 0.925 53.999 53.050 0.040 0.000 0.852 148 N CB -0.553 37.959 38.487 0.042 0.000 1.003 148 N HN 0.222 nan 8.380 nan 0.000 0.424 149 Y N 1.689 121.992 120.300 0.004 0.000 2.081 149 Y HA -0.169 4.381 4.550 -0.000 0.000 0.280 149 Y C 2.171 178.110 175.900 0.066 0.000 1.163 149 Y CA 1.580 59.694 58.100 0.024 0.000 1.135 149 Y CB -0.471 37.967 38.460 -0.037 0.000 0.970 149 Y HN 0.006 nan 8.280 nan 0.000 0.498 150 L N 0.023 121.278 121.223 0.054 0.000 2.046 150 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 150 L C 2.691 179.522 176.870 -0.064 0.000 1.077 150 L CA 1.840 56.671 54.840 -0.015 0.000 0.747 150 L CB -0.740 41.352 42.059 0.054 0.000 0.896 150 L HN 0.353 nan 8.230 nan 0.000 0.432 151 Q N -0.106 119.660 119.800 -0.057 0.000 2.096 151 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 151 Q C 2.175 178.085 176.000 -0.150 0.000 0.982 151 Q CA 1.950 57.698 55.803 -0.092 0.000 0.850 151 Q CB 0.032 28.735 28.738 -0.058 0.000 0.901 151 Q HN 0.373 nan 8.270 nan 0.000 0.422 152 S N -0.500 115.110 115.700 -0.150 0.000 2.507 152 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 152 S C 0.361 174.692 174.600 -0.449 0.000 0.988 152 S CA 0.734 58.788 58.200 -0.243 0.000 0.944 152 S CB -0.103 62.959 63.200 -0.231 0.000 0.762 152 S HN 0.471 nan 8.310 nan 0.000 0.526 153 H N -0.781 118.088 119.070 -0.334 0.000 2.592 153 H HA 0.406 4.962 4.556 -0.000 0.000 0.279 153 H C 1.436 176.630 175.328 -0.223 0.000 1.089 153 H CA -0.102 55.761 56.048 -0.307 0.000 1.150 153 H CB 0.069 29.570 29.762 -0.435 0.000 1.575 153 H HN 0.259 nan 8.280 nan 0.000 0.547 154 M N -0.672 118.802 119.600 -0.211 0.000 2.123 154 M HA -0.002 4.478 4.480 -0.000 0.000 0.263 154 M C 0.116 176.286 176.300 -0.218 0.000 1.069 154 M CA 1.387 56.534 55.300 -0.256 0.000 1.133 154 M CB 0.112 32.425 32.600 -0.478 0.000 1.356 154 M HN 0.327 nan 8.290 nan 0.000 0.415 155 H N -0.014 119.027 119.070 -0.049 0.000 2.467 155 H HA 0.242 4.798 4.556 -0.000 0.000 0.331 155 H C -0.311 174.981 175.328 -0.060 0.000 1.120 155 H CA -0.890 55.133 56.048 -0.043 0.000 1.270 155 H CB 1.094 30.829 29.762 -0.045 0.000 1.466 155 H HN 0.132 nan 8.280 nan 0.000 0.504 156 E N 0.000 120.257 120.200 0.095 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.423 56.400 0.038 0.000 0.976 156 E CB 0.000 29.723 29.700 0.038 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440