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 1zte_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAHVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.459 176.600 -0.235 0.000 0.988 1 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 1 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 2 H N 1.213 120.273 119.070 -0.017 0.000 2.562 2 H HA 0.316 4.872 4.556 0.000 0.000 0.352 2 H C 0.319 175.606 175.328 -0.068 0.000 1.125 2 H CA 0.133 56.160 56.048 -0.035 0.000 1.379 2 H CB 1.535 31.213 29.762 -0.139 0.000 1.464 2 H HN 0.652 nan 8.280 nan 0.000 0.563 3 S N 1.946 117.702 115.700 0.095 0.000 2.570 3 S HA 0.323 4.793 4.470 0.000 0.000 0.286 3 S C -0.655 173.975 174.600 0.048 0.000 1.099 3 S CA -1.100 57.122 58.200 0.037 0.000 0.913 3 S CB 2.027 65.253 63.200 0.044 0.000 1.085 3 S HN 0.380 nan 8.310 nan 0.000 0.480 4 L N 3.748 124.951 121.223 -0.034 0.000 2.369 4 L HA 0.468 4.808 4.340 0.000 0.000 0.279 4 L C -2.166 174.718 176.870 0.023 0.000 1.108 4 L CA -1.286 53.489 54.840 -0.109 0.000 0.852 4 L CB -0.069 41.854 42.059 -0.226 0.000 1.169 4 L HN 0.584 nan 8.230 nan 0.000 0.452 5 P HA 0.194 nan 4.420 nan 0.000 0.278 5 P C -1.001 176.384 177.300 0.141 0.000 1.238 5 P CA -0.479 62.709 63.100 0.147 0.000 0.794 5 P CB 0.837 32.664 31.700 0.211 0.000 0.955 6 D N 1.253 121.662 120.400 0.015 0.000 2.382 6 D HA 0.119 4.759 4.640 0.000 0.000 0.240 6 D C 0.591 176.704 176.300 -0.313 0.000 1.146 6 D CA -0.027 53.887 54.000 -0.143 0.000 0.897 6 D CB 0.387 41.098 40.800 -0.149 0.000 1.197 6 D HN 0.137 nan 8.370 nan 0.000 0.432 7 L N 2.468 123.296 121.223 -0.658 0.000 2.472 7 L HA 0.133 4.473 4.340 0.000 0.000 0.260 7 L C -1.210 175.255 176.870 -0.675 0.000 1.209 7 L CA -1.038 53.312 54.840 -0.816 0.000 0.817 7 L CB -0.417 40.995 42.059 -1.078 0.000 1.106 7 L HN 0.268 nan 8.230 nan 0.000 0.479 8 P HA 0.090 nan 4.420 nan 0.000 0.249 8 P C -1.253 175.812 177.300 -0.392 0.000 1.229 8 P CA 0.563 63.376 63.100 -0.480 0.000 0.788 8 P CB 0.140 31.691 31.700 -0.249 0.000 1.072 9 Y N -4.370 115.847 120.300 -0.138 0.000 2.764 9 Y HA 0.514 5.064 4.550 0.000 0.000 0.331 9 Y C -0.595 175.175 175.900 -0.216 0.000 1.280 9 Y CA -1.738 56.284 58.100 -0.130 0.000 1.065 9 Y CB 0.095 38.510 38.460 -0.075 0.000 1.319 9 Y HN -0.382 nan 8.280 nan 0.000 0.453 10 D N 0.089 120.520 120.400 0.051 0.000 2.354 10 D HA 0.060 4.700 4.640 0.000 0.000 0.247 10 D C 0.498 176.805 176.300 0.011 0.000 1.138 10 D CA -0.053 53.882 54.000 -0.108 0.000 0.958 10 D CB 0.629 41.396 40.800 -0.055 0.000 1.144 10 D HN 0.645 nan 8.370 nan 0.000 0.458 11 Y N 0.612 120.929 120.300 0.029 0.000 2.241 11 Y HA -0.087 4.464 4.550 0.000 0.000 0.286 11 Y C 2.378 178.316 175.900 0.063 0.000 1.166 11 Y CA 1.402 59.526 58.100 0.040 0.000 1.203 11 Y CB -0.421 38.048 38.460 0.016 0.000 0.977 11 Y HN 0.498 nan 8.280 nan 0.000 0.529 12 G N -1.558 107.357 108.800 0.191 0.000 3.284 12 G HA2 0.278 4.238 3.960 0.000 0.000 0.236 12 G HA3 0.278 4.238 3.960 0.000 0.000 0.236 12 G C 1.594 176.531 174.900 0.062 0.000 1.158 12 G CA 0.386 45.555 45.100 0.115 0.000 0.774 12 G HN 0.396 nan 8.290 nan 0.000 0.545 13 A N 0.408 123.261 122.820 0.055 0.000 2.067 13 A HA 0.168 4.488 4.320 0.000 0.000 0.219 13 A C 1.937 179.470 177.584 -0.085 0.000 1.158 13 A CA 0.619 52.644 52.037 -0.020 0.000 0.661 13 A CB -0.138 18.848 19.000 -0.023 0.000 0.801 13 A HN 0.388 nan 8.150 nan 0.000 0.452 14 L N -0.077 121.104 121.223 -0.069 0.000 2.628 14 L HA 0.130 4.470 4.340 0.000 0.000 0.229 14 L C 0.009 176.909 176.870 0.050 0.000 1.137 14 L CA -0.403 54.419 54.840 -0.030 0.000 0.909 14 L CB -0.186 41.844 42.059 -0.049 0.000 1.137 14 L HN 0.235 nan 8.230 nan 0.000 0.470 15 E N 2.417 122.622 120.200 0.008 0.000 2.415 15 E HA 0.025 4.375 4.350 0.000 0.000 0.262 15 E C -1.498 174.997 176.600 -0.175 0.000 1.038 15 E CA -0.897 55.473 56.400 -0.050 0.000 0.921 15 E CB 0.736 30.418 29.700 -0.029 0.000 0.950 15 E HN 0.048 nan 8.360 nan 0.000 0.438 16 P HA 0.064 nan 4.420 nan 0.000 0.261 16 P C 0.506 177.671 177.300 -0.225 0.000 1.352 16 P CA 0.314 63.255 63.100 -0.264 0.000 0.891 16 P CB 0.316 31.876 31.700 -0.233 0.000 1.383 17 H N 0.672 119.808 119.070 0.110 0.000 2.326 17 H HA 0.080 4.636 4.556 -0.000 0.000 0.301 17 H C 0.537 176.033 175.328 0.281 0.000 1.081 17 H CA 0.930 57.085 56.048 0.177 0.000 1.334 17 H CB 0.062 29.880 29.762 0.093 0.000 1.385 17 H HN 0.191 nan 8.280 nan 0.000 0.504 18 I N 2.505 123.254 120.570 0.298 0.000 2.497 18 I HA 0.053 4.223 4.170 0.000 0.000 0.284 18 I C -0.106 176.129 176.117 0.195 0.000 1.060 18 I CA -0.947 60.545 61.300 0.320 0.000 1.071 18 I CB 1.454 39.660 38.000 0.343 0.000 1.216 18 I HN 0.137 nan 8.210 nan 0.000 0.442 19 N N 5.095 123.883 118.700 0.146 0.000 2.326 19 N HA 0.267 5.007 4.740 0.000 0.000 0.239 19 N C 1.148 176.723 175.510 0.109 0.000 1.301 19 N CA 0.217 53.318 53.050 0.085 0.000 0.909 19 N CB 0.645 39.148 38.487 0.028 0.000 1.156 19 N HN 0.580 nan 8.380 nan 0.000 0.462 20 A N -0.220 122.650 122.820 0.083 0.000 1.933 20 A HA -0.244 4.076 4.320 0.000 0.000 0.218 20 A C 2.092 179.700 177.584 0.040 0.000 1.175 20 A CA 1.747 53.840 52.037 0.094 0.000 0.628 20 A CB -1.045 18.004 19.000 0.082 0.000 0.814 20 A HN 0.868 nan 8.150 nan 0.000 0.444 21 Q N -0.724 119.090 119.800 0.023 0.000 2.119 21 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 21 Q C 1.893 177.910 176.000 0.027 0.000 0.972 21 Q CA 1.369 57.169 55.803 -0.006 0.000 0.847 21 Q CB -0.142 28.597 28.738 0.002 0.000 0.903 21 Q HN 0.586 nan 8.270 nan 0.000 0.433 22 I N 0.561 121.183 120.570 0.087 0.000 2.113 22 I HA -0.283 3.887 4.170 0.000 0.000 0.238 22 I C 2.329 178.589 176.117 0.239 0.000 1.070 22 I CA 1.260 62.651 61.300 0.153 0.000 1.332 22 I CB -1.173 36.939 38.000 0.187 0.000 1.044 22 I HN 0.378 nan 8.210 nan 0.000 0.402 23 M N 0.048 119.797 119.600 0.249 0.000 2.106 23 M HA -0.258 4.222 4.480 0.000 0.000 0.259 23 M C 2.265 178.653 176.300 0.147 0.000 1.068 23 M CA 1.666 57.149 55.300 0.304 0.000 1.100 23 M CB -1.484 31.310 32.600 0.323 0.000 1.351 23 M HN 0.389 nan 8.290 nan 0.000 0.404 24 Q N 0.229 119.910 119.800 -0.199 0.000 2.046 24 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 24 Q C 2.139 178.014 176.000 -0.208 0.000 0.975 24 Q CA 1.242 56.614 55.803 -0.719 0.000 0.836 24 Q CB 0.005 28.188 28.738 -0.926 0.000 0.896 24 Q HN 0.495 nan 8.270 nan 0.000 0.428 25 L N -0.618 120.584 121.223 -0.035 0.000 2.056 25 L HA -0.183 4.157 4.340 0.000 0.000 0.207 25 L C 2.544 179.568 176.870 0.256 0.000 1.078 25 L CA 1.480 56.353 54.840 0.056 0.000 0.749 25 L CB -0.642 41.465 42.059 0.081 0.000 0.901 25 L HN 0.445 nan 8.230 nan 0.000 0.433 26 H N -1.430 117.815 119.070 0.292 0.000 2.352 26 H HA -0.274 4.282 4.556 0.000 0.000 0.299 26 H C 2.377 178.013 175.328 0.513 0.000 1.097 26 H CA 1.931 58.265 56.048 0.476 0.000 1.311 26 H CB 0.296 30.458 29.762 0.666 0.000 1.377 26 H HN 0.352 nan 8.280 nan 0.000 0.504 27 H N -0.388 118.886 119.070 0.341 0.000 2.329 27 H HA -0.045 4.511 4.556 0.000 0.000 0.306 27 H C 2.526 177.931 175.328 0.128 0.000 1.062 27 H CA 1.836 57.989 56.048 0.176 0.000 1.364 27 H CB -0.215 29.444 29.762 -0.171 0.000 1.409 27 H HN 0.271 nan 8.280 nan 0.000 0.519 28 S N -0.443 115.274 115.700 0.029 0.000 2.447 28 S HA -0.030 4.440 4.470 0.000 0.000 0.233 28 S C 1.536 176.064 174.600 -0.118 0.000 1.006 28 S CA 0.672 58.828 58.200 -0.073 0.000 0.957 28 S CB 0.113 63.314 63.200 0.001 0.000 0.773 28 S HN 0.263 nan 8.310 nan 0.000 0.507 29 K N 0.415 120.745 120.400 -0.116 0.000 2.324 29 K HA 0.275 4.596 4.320 0.000 0.000 0.222 29 K C 2.093 178.519 176.600 -0.290 0.000 1.107 29 K CA 0.691 56.839 56.287 -0.231 0.000 0.873 29 K CB -1.110 31.189 32.500 -0.335 0.000 1.270 29 K HN 0.369 nan 8.250 nan 0.000 0.456 30 H N 0.800 119.777 119.070 -0.154 0.000 2.267 30 H HA -0.148 4.408 4.556 0.000 0.000 0.297 30 H C 2.255 177.401 175.328 -0.302 0.000 1.080 30 H CA 1.898 57.763 56.048 -0.306 0.000 1.278 30 H CB -0.282 29.255 29.762 -0.375 0.000 1.365 30 H HN 0.281 nan 8.280 nan 0.000 0.489 31 H N 1.014 120.018 119.070 -0.110 0.000 2.321 31 H HA -0.003 4.554 4.556 0.000 0.000 0.300 31 H C 2.261 177.557 175.328 -0.052 0.000 1.087 31 H CA 1.475 57.499 56.048 -0.040 0.000 1.319 31 H CB -0.415 29.455 29.762 0.180 0.000 1.379 31 H HN 0.339 nan 8.280 nan 0.000 0.501 32 A N 1.009 123.805 122.820 -0.040 0.000 1.917 32 A HA -0.181 4.139 4.320 0.000 0.000 0.219 32 A C 2.748 180.286 177.584 -0.078 0.000 1.182 32 A CA 2.477 54.435 52.037 -0.131 0.000 0.633 32 A CB -1.285 17.612 19.000 -0.170 0.000 0.819 32 A HN 0.575 nan 8.150 nan 0.000 0.448 33 A N -1.436 121.312 122.820 -0.121 0.000 1.933 33 A HA -0.179 4.141 4.320 0.000 0.000 0.218 33 A C 2.042 179.588 177.584 -0.064 0.000 1.175 33 A CA 1.624 53.584 52.037 -0.127 0.000 0.628 33 A CB -0.878 17.996 19.000 -0.210 0.000 0.814 33 A HN 0.660 nan 8.150 nan 0.000 0.444 34 H N -0.495 118.584 119.070 0.015 0.000 2.353 34 H HA -0.085 4.471 4.556 0.000 0.000 0.300 34 H C 2.345 177.673 175.328 -0.000 0.000 1.090 34 H CA 1.713 57.769 56.048 0.013 0.000 1.327 34 H CB -0.636 29.123 29.762 -0.006 0.000 1.383 34 H HN 0.281 nan 8.280 nan 0.000 0.508 35 V N 1.484 121.465 119.914 0.112 0.000 2.287 35 V HA -0.256 3.865 4.120 0.000 0.000 0.248 35 V C 2.365 178.437 176.094 -0.036 0.000 1.053 35 V CA 2.107 64.362 62.300 -0.076 0.000 1.027 35 V CB -0.521 31.219 31.823 -0.137 0.000 0.646 35 V HN 0.378 nan 8.190 nan 0.000 0.447 36 N N 0.467 119.160 118.700 -0.011 0.000 2.142 36 N HA -0.133 4.607 4.740 0.000 0.000 0.186 36 N C 1.624 177.154 175.510 0.034 0.000 1.023 36 N CA 1.790 54.843 53.050 0.004 0.000 0.852 36 N CB -0.390 38.093 38.487 -0.006 0.000 0.998 36 N HN 0.581 nan 8.380 nan 0.000 0.424 37 N N -0.466 118.266 118.700 0.054 0.000 2.149 37 N HA -0.162 4.579 4.740 0.000 0.000 0.188 37 N C 1.481 177.047 175.510 0.094 0.000 1.019 37 N CA 0.830 53.933 53.050 0.088 0.000 0.857 37 N CB -0.096 38.473 38.487 0.137 0.000 0.997 37 N HN 0.181 nan 8.380 nan 0.000 0.426 38 L N 1.515 122.783 121.223 0.075 0.000 2.027 38 L HA -0.082 4.258 4.340 0.000 0.000 0.206 38 L C 1.604 178.529 176.870 0.091 0.000 1.074 38 L CA 1.681 56.553 54.840 0.055 0.000 0.745 38 L CB -0.618 41.414 42.059 -0.044 0.000 0.898 38 L HN 0.129 nan 8.230 nan 0.000 0.433 39 N N -0.406 118.351 118.700 0.094 0.000 2.120 39 N HA -0.142 4.598 4.740 0.000 0.000 0.188 39 N C 1.878 177.438 175.510 0.084 0.000 1.024 39 N CA 1.759 54.876 53.050 0.111 0.000 0.852 39 N CB -0.391 38.139 38.487 0.072 0.000 1.003 39 N HN 0.307 nan 8.380 nan 0.000 0.424 40 V N 1.150 121.106 119.914 0.070 0.000 2.343 40 V HA -0.177 3.943 4.120 0.000 0.000 0.247 40 V C 2.201 178.345 176.094 0.083 0.000 1.051 40 V CA 1.691 64.029 62.300 0.065 0.000 1.036 40 V CB -0.907 30.949 31.823 0.055 0.000 0.654 40 V HN 0.334 nan 8.190 nan 0.000 0.451 41 T N -0.609 114.004 114.554 0.099 0.000 2.821 41 T HA -0.178 4.172 4.350 0.000 0.000 0.267 41 T C 1.820 176.610 174.700 0.150 0.000 1.046 41 T CA 1.463 63.637 62.100 0.123 0.000 1.139 41 T CB -0.193 68.753 68.868 0.129 0.000 0.871 41 T HN 0.567 nan 8.240 nan 0.000 0.454 42 E N 0.863 121.142 120.200 0.131 0.000 2.072 42 E HA -0.128 4.222 4.350 0.000 0.000 0.191 42 E C 2.323 179.006 176.600 0.140 0.000 0.985 42 E CA 0.921 57.401 56.400 0.135 0.000 0.801 42 E CB -0.044 29.730 29.700 0.123 0.000 0.750 42 E HN 0.599 nan 8.360 nan 0.000 0.452 43 E N 0.661 120.924 120.200 0.105 0.000 2.150 43 E HA -0.154 4.196 4.350 0.000 0.000 0.193 43 E C 1.944 178.597 176.600 0.089 0.000 0.985 43 E CA 0.739 57.189 56.400 0.083 0.000 0.814 43 E CB 0.059 29.793 29.700 0.057 0.000 0.752 43 E HN 0.128 nan 8.360 nan 0.000 0.466 44 K N -0.014 120.446 120.400 0.100 0.000 2.097 44 K HA -0.148 4.172 4.320 0.000 0.000 0.205 44 K C 1.991 178.644 176.600 0.089 0.000 1.050 44 K CA 0.937 57.271 56.287 0.079 0.000 0.938 44 K CB -0.147 32.398 32.500 0.076 0.000 0.718 44 K HN 0.113 nan 8.250 nan 0.000 0.442 45 Y N 1.882 122.203 120.300 0.034 0.000 2.242 45 Y HA -0.249 4.301 4.550 0.000 0.000 0.291 45 Y C 2.546 178.462 175.900 0.027 0.000 1.137 45 Y CA 1.504 59.623 58.100 0.032 0.000 1.181 45 Y CB -0.059 38.424 38.460 0.038 0.000 0.989 45 Y HN 0.043 nan 8.280 nan 0.000 0.527 46 Q N 0.834 120.770 119.800 0.228 0.000 2.096 46 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 46 Q C 1.870 177.912 176.000 0.070 0.000 0.982 46 Q CA 2.398 58.288 55.803 0.146 0.000 0.850 46 Q CB -0.207 28.591 28.738 0.100 0.000 0.901 46 Q HN 0.628 nan 8.270 nan 0.000 0.422 47 E N -0.729 119.495 120.200 0.040 0.000 2.107 47 E HA -0.112 4.238 4.350 0.000 0.000 0.191 47 E C 1.904 178.487 176.600 -0.029 0.000 0.982 47 E CA 0.807 57.211 56.400 0.007 0.000 0.809 47 E CB -0.214 29.490 29.700 0.007 0.000 0.756 47 E HN 0.455 nan 8.360 nan 0.000 0.459 48 A N 1.466 124.239 122.820 -0.078 0.000 1.898 48 A HA -0.142 4.178 4.320 0.000 0.000 0.216 48 A C 2.174 179.675 177.584 -0.138 0.000 1.181 48 A CA 0.839 52.788 52.037 -0.146 0.000 0.620 48 A CB -0.496 18.338 19.000 -0.277 0.000 0.819 48 A HN 0.162 nan 8.150 nan 0.000 0.442 49 L N -0.077 121.071 121.223 -0.126 0.000 2.012 49 L HA -0.124 4.216 4.340 0.000 0.000 0.210 49 L C 2.791 179.661 176.870 -0.000 0.000 1.073 49 L CA 2.140 56.962 54.840 -0.029 0.000 0.748 49 L CB -0.909 41.221 42.059 0.120 0.000 0.891 49 L HN 0.378 nan 8.230 nan 0.000 0.431 50 A N -0.913 121.911 122.820 0.007 0.000 1.940 50 A HA -0.237 4.083 4.320 0.000 0.000 0.219 50 A C 2.187 179.769 177.584 -0.003 0.000 1.176 50 A CA 1.955 53.998 52.037 0.009 0.000 0.631 50 A CB -0.478 18.529 19.000 0.012 0.000 0.814 50 A HN 0.528 nan 8.150 nan 0.000 0.446 51 K N -1.341 119.049 120.400 -0.017 0.000 2.444 51 K HA 0.241 4.561 4.320 0.000 0.000 0.193 51 K C 0.948 177.534 176.600 -0.023 0.000 1.024 51 K CA 0.411 56.686 56.287 -0.019 0.000 1.077 51 K CB -0.038 32.447 32.500 -0.025 0.000 0.833 51 K HN 0.629 nan 8.250 nan 0.000 0.517 52 G N 2.927 111.710 108.800 -0.027 0.000 2.249 52 G HA2 -0.252 3.708 3.960 0.000 0.000 0.273 52 G HA3 -0.252 3.708 3.960 0.000 0.000 0.273 52 G C -0.489 174.388 174.900 -0.038 0.000 1.036 52 G CA 0.349 45.434 45.100 -0.025 0.000 0.824 52 G HN 0.380 nan 8.290 nan 0.000 0.504 53 D N 0.305 120.668 120.400 -0.062 0.000 2.453 53 D HA 0.404 5.044 4.640 0.000 0.000 0.223 53 D C 1.657 177.903 176.300 -0.090 0.000 1.183 53 D CA -0.091 53.869 54.000 -0.067 0.000 0.933 53 D CB 0.798 41.554 40.800 -0.073 0.000 1.038 53 D HN 0.051 nan 8.370 nan 0.000 0.513 54 V N 3.140 123.019 119.914 -0.058 0.000 2.427 54 V HA -0.190 3.930 4.120 0.000 0.000 0.248 54 V C 2.460 178.526 176.094 -0.048 0.000 1.051 54 V CA 1.566 63.837 62.300 -0.050 0.000 1.048 54 V CB -0.672 31.140 31.823 -0.019 0.000 0.666 54 V HN 0.506 nan 8.190 nan 0.000 0.456 55 T N 0.632 115.163 114.554 -0.038 0.000 2.746 55 T HA -0.157 4.193 4.350 0.000 0.000 0.267 55 T C 2.109 176.784 174.700 -0.041 0.000 1.039 55 T CA 1.726 63.810 62.100 -0.028 0.000 1.142 55 T CB -0.407 68.449 68.868 -0.020 0.000 0.866 55 T HN 0.578 nan 8.240 nan 0.000 0.444 56 A N 1.343 124.123 122.820 -0.068 0.000 1.902 56 A HA -0.178 4.142 4.320 0.000 0.000 0.217 56 A C 2.262 179.763 177.584 -0.138 0.000 1.181 56 A CA 1.593 53.577 52.037 -0.088 0.000 0.623 56 A CB -0.634 18.304 19.000 -0.103 0.000 0.818 56 A HN 0.574 nan 8.150 nan 0.000 0.443 57 Q N -0.693 118.970 119.800 -0.228 0.000 2.084 57 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 57 Q C 1.963 177.953 176.000 -0.016 0.000 0.978 57 Q CA 1.238 56.827 55.803 -0.357 0.000 0.844 57 Q CB -0.260 28.221 28.738 -0.429 0.000 0.898 57 Q HN 0.588 nan 8.270 nan 0.000 0.426 58 I N 0.674 121.247 120.570 0.004 0.000 2.252 58 I HA -0.172 3.998 4.170 0.000 0.000 0.245 58 I C 2.283 178.433 176.117 0.054 0.000 1.102 58 I CA 1.157 62.488 61.300 0.052 0.000 1.385 58 I CB -1.449 36.570 38.000 0.031 0.000 1.064 58 I HN 0.107 nan 8.210 nan 0.000 0.414 59 A N 0.408 123.244 122.820 0.027 0.000 2.070 59 A HA -0.094 4.226 4.320 0.000 0.000 0.220 59 A C 2.276 179.893 177.584 0.055 0.000 1.159 59 A CA 1.071 53.127 52.037 0.031 0.000 0.656 59 A CB -0.639 18.368 19.000 0.012 0.000 0.800 59 A HN 0.439 nan 8.150 nan 0.000 0.453 60 L N -1.021 120.249 121.223 0.078 0.000 2.529 60 L HA -0.051 4.289 4.340 0.000 0.000 0.223 60 L C 2.464 179.432 176.870 0.165 0.000 1.113 60 L CA 0.200 55.117 54.840 0.127 0.000 0.861 60 L CB -0.273 41.886 42.059 0.166 0.000 1.012 60 L HN 0.442 nan 8.230 nan 0.000 0.461 61 Q N 0.432 120.326 119.800 0.156 0.000 2.096 61 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 61 Q C -0.413 175.661 176.000 0.124 0.000 0.982 61 Q CA 1.561 57.449 55.803 0.143 0.000 0.850 61 Q CB -1.130 27.680 28.738 0.120 0.000 0.901 61 Q HN 0.430 nan 8.270 nan 0.000 0.422 62 P HA -0.176 nan 4.420 nan 0.000 0.215 62 P C 0.950 178.352 177.300 0.170 0.000 1.157 62 P CA 1.941 65.111 63.100 0.116 0.000 0.868 62 P CB -0.107 31.634 31.700 0.069 0.000 0.788 63 A N -0.436 122.478 122.820 0.157 0.000 1.930 63 A HA -0.139 4.181 4.320 0.000 0.000 0.217 63 A C 2.136 179.849 177.584 0.216 0.000 1.175 63 A CA 1.104 53.264 52.037 0.206 0.000 0.627 63 A CB -1.592 17.502 19.000 0.157 0.000 0.815 63 A HN 0.123 nan 8.150 nan 0.000 0.443 64 L N -0.135 121.185 121.223 0.160 0.000 2.056 64 L HA -0.120 4.220 4.340 0.000 0.000 0.207 64 L C 2.249 179.173 176.870 0.089 0.000 1.078 64 L CA 2.603 57.509 54.840 0.110 0.000 0.749 64 L CB -0.823 41.283 42.059 0.078 0.000 0.901 64 L HN 0.541 nan 8.230 nan 0.000 0.433 65 K N -1.072 119.396 120.400 0.114 0.000 2.057 65 K HA -0.235 4.085 4.320 0.000 0.000 0.206 65 K C 2.220 178.898 176.600 0.130 0.000 1.050 65 K CA 1.417 57.760 56.287 0.092 0.000 0.935 65 K CB -0.317 32.246 32.500 0.105 0.000 0.715 65 K HN 0.223 nan 8.250 nan 0.000 0.439 66 F N 1.646 121.640 119.950 0.073 0.000 2.084 66 F HA -0.167 4.360 4.527 -0.000 0.000 0.296 66 F C 1.454 177.289 175.800 0.058 0.000 1.111 66 F CA 2.047 60.115 58.000 0.115 0.000 1.224 66 F CB -0.061 39.049 39.000 0.182 0.000 0.991 66 F HN 0.137 nan 8.300 nan 0.000 0.471 67 N N -0.415 118.360 118.700 0.126 0.000 2.333 67 N HA 0.037 4.777 4.740 0.000 0.000 0.178 67 N C 1.948 177.409 175.510 -0.082 0.000 1.018 67 N CA 0.795 53.869 53.050 0.041 0.000 0.882 67 N CB -0.495 38.137 38.487 0.241 0.000 0.984 67 N HN 0.367 nan 8.380 nan 0.000 0.434 68 G N 0.268 109.040 108.800 -0.047 0.000 2.404 68 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 68 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 68 G C 1.558 176.372 174.900 -0.143 0.000 1.174 68 G CA 0.853 45.904 45.100 -0.081 0.000 0.780 68 G HN 0.370 nan 8.290 nan 0.000 0.537 69 G N 0.843 109.537 108.800 -0.177 0.000 2.418 69 G HA2 0.051 4.011 3.960 0.000 0.000 0.217 69 G HA3 0.051 4.011 3.960 0.000 0.000 0.217 69 G C 1.800 176.468 174.900 -0.387 0.000 1.158 69 G CA 1.373 46.323 45.100 -0.249 0.000 0.771 69 G HN 0.590 nan 8.290 nan 0.000 0.545 70 G N 0.010 108.459 108.800 -0.585 0.000 2.440 70 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 70 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 70 G C 1.626 176.268 174.900 -0.429 0.000 1.154 70 G CA 1.500 46.050 45.100 -0.917 0.000 0.767 70 G HN 0.554 nan 8.290 nan 0.000 0.552 71 H N 0.616 119.469 119.070 -0.362 0.000 2.326 71 H HA 0.025 4.581 4.556 0.000 0.000 0.301 71 H C 2.456 177.682 175.328 -0.169 0.000 1.081 71 H CA 1.295 57.261 56.048 -0.138 0.000 1.334 71 H CB -0.251 29.481 29.762 -0.051 0.000 1.385 71 H HN 0.262 nan 8.280 nan 0.000 0.504 72 I N 0.915 121.292 120.570 -0.323 0.000 2.142 72 I HA -0.287 3.883 4.170 0.000 0.000 0.240 72 I C 2.116 178.001 176.117 -0.386 0.000 1.078 72 I CA 1.266 62.342 61.300 -0.374 0.000 1.343 72 I CB -0.673 37.139 38.000 -0.313 0.000 1.046 72 I HN 0.344 nan 8.210 nan 0.000 0.405 73 N N 0.008 118.408 118.700 -0.500 0.000 2.025 73 N HA -0.214 4.526 4.740 0.000 0.000 0.194 73 N C 1.987 177.085 175.510 -0.687 0.000 1.044 73 N CA 1.809 54.414 53.050 -0.741 0.000 0.851 73 N CB -0.874 36.750 38.487 -1.438 0.000 1.036 73 N HN 0.484 nan 8.380 nan 0.000 0.422 74 H N 0.290 119.007 119.070 -0.589 0.000 2.421 74 H HA 0.094 4.650 4.556 0.000 0.000 0.298 74 H C 2.194 177.075 175.328 -0.745 0.000 1.087 74 H CA 1.428 57.046 56.048 -0.716 0.000 1.330 74 H CB -0.082 29.146 29.762 -0.890 0.000 1.388 74 H HN 0.132 nan 8.280 nan 0.000 0.526 75 S N -0.101 115.451 115.700 -0.248 0.000 2.368 75 S HA -0.114 4.356 4.470 0.000 0.000 0.225 75 S C 2.163 176.758 174.600 -0.008 0.000 1.030 75 S CA 1.173 59.393 58.200 0.034 0.000 0.999 75 S CB -0.143 63.029 63.200 -0.047 0.000 0.844 75 S HN 0.309 nan 8.310 nan 0.000 0.459 76 I N 0.228 120.760 120.570 -0.063 0.000 2.252 76 I HA -0.142 4.028 4.170 0.000 0.000 0.245 76 I C 2.109 178.290 176.117 0.105 0.000 1.102 76 I CA 0.947 62.278 61.300 0.051 0.000 1.385 76 I CB -0.337 37.736 38.000 0.122 0.000 1.064 76 I HN 0.199 nan 8.210 nan 0.000 0.414 77 F N 1.324 121.156 119.950 -0.197 0.000 2.091 77 F HA -0.252 4.275 4.527 0.000 0.000 0.299 77 F C 2.126 177.924 175.800 -0.004 0.000 1.103 77 F CA 1.469 59.359 58.000 -0.183 0.000 1.228 77 F CB -0.812 37.980 39.000 -0.347 0.000 0.984 77 F HN 0.057 nan 8.300 nan 0.000 0.477 78 W N 0.120 121.510 121.300 0.151 0.000 2.342 78 W HA -0.242 4.418 4.660 0.000 0.000 0.297 78 W C 2.662 179.213 176.519 0.054 0.000 1.213 78 W CA 1.288 58.667 57.345 0.057 0.000 1.251 78 W CB -1.299 28.203 29.460 0.071 0.000 1.136 78 W HN 0.110 nan 8.180 nan 0.000 0.526 79 T N -2.629 112.076 114.554 0.252 0.000 2.995 79 T HA -0.095 4.255 4.350 0.000 0.000 0.269 79 T C 1.149 175.913 174.700 0.105 0.000 1.091 79 T CA 1.322 63.522 62.100 0.166 0.000 1.128 79 T CB -0.744 68.201 68.868 0.128 0.000 0.891 79 T HN 0.277 nan 8.240 nan 0.000 0.492 80 N N 0.374 119.104 118.700 0.051 0.000 2.494 80 N HA 0.214 4.954 4.740 0.000 0.000 0.182 80 N C -0.099 175.334 175.510 -0.129 0.000 1.076 80 N CA 0.119 53.143 53.050 -0.042 0.000 0.908 80 N CB -0.042 38.424 38.487 -0.034 0.000 0.967 80 N HN 0.428 nan 8.380 nan 0.000 0.449 81 L N -0.678 120.504 121.223 -0.068 0.000 2.319 81 L HA 0.568 4.909 4.340 0.000 0.000 0.267 81 L C -0.218 176.632 176.870 -0.032 0.000 1.011 81 L CA -0.733 54.035 54.840 -0.120 0.000 0.818 81 L CB 2.000 43.941 42.059 -0.196 0.000 1.316 81 L HN -0.207 nan 8.230 nan 0.000 0.432 82 S N 0.245 115.838 115.700 -0.178 0.000 2.556 82 S HA 0.415 4.885 4.470 0.000 0.000 0.280 82 S C -2.455 172.025 174.600 -0.199 0.000 1.141 82 S CA -0.831 57.268 58.200 -0.168 0.000 0.883 82 S CB 2.008 65.210 63.200 0.003 0.000 1.103 82 S HN 0.423 nan 8.310 nan 0.000 0.453 83 P HA 0.017 nan 4.420 nan 0.000 0.226 83 P C 0.201 177.487 177.300 -0.024 0.000 1.153 83 P CA 0.923 63.959 63.100 -0.107 0.000 0.777 83 P CB -0.395 31.257 31.700 -0.080 0.000 0.794 84 N N -0.580 118.115 118.700 -0.008 0.000 2.214 84 N HA 0.160 4.900 4.740 0.000 0.000 0.214 84 N C 1.166 176.696 175.510 0.034 0.000 1.132 84 N CA -0.367 52.697 53.050 0.023 0.000 0.856 84 N CB 0.413 38.922 38.487 0.036 0.000 1.020 84 N HN 0.091 nan 8.380 nan 0.000 0.509 85 G N -0.095 108.711 108.800 0.009 0.000 2.494 85 G HA2 0.591 4.551 3.960 0.000 0.000 0.270 85 G HA3 0.591 4.551 3.960 0.000 0.000 0.270 85 G C 0.440 175.382 174.900 0.069 0.000 1.423 85 G CA 0.174 45.289 45.100 0.025 0.000 1.055 85 G HN 0.292 nan 8.290 nan 0.000 0.536 86 G N -2.940 105.933 108.800 0.122 0.000 2.631 86 G HA2 0.508 4.468 3.960 0.000 0.000 0.504 86 G HA3 0.508 4.468 3.960 0.000 0.000 0.504 86 G C 0.817 175.907 174.900 0.317 0.000 1.306 86 G CA 0.412 45.632 45.100 0.199 0.000 0.897 86 G HN 2.772 nan 8.290 nan 0.000 0.520 87 G N -0.841 108.102 108.800 0.238 0.000 2.525 87 G HA2 0.182 4.142 3.960 0.000 0.000 0.248 87 G HA3 0.182 4.142 3.960 0.000 0.000 0.248 87 G C -0.132 174.735 174.900 -0.056 0.000 1.238 87 G CA 1.079 46.236 45.100 0.096 0.000 0.926 87 G HN 1.624 nan 8.290 nan 0.000 0.574 88 E N 1.111 121.065 120.200 -0.409 0.000 2.312 88 E HA 0.555 4.905 4.350 0.000 0.000 0.267 88 E C -2.303 173.748 176.600 -0.915 0.000 0.894 88 E CA -1.594 54.153 56.400 -1.088 0.000 0.773 88 E CB 2.788 31.791 29.700 -1.162 0.000 1.241 88 E HN 0.494 nan 8.360 nan 0.000 0.432 89 P HA 0.223 nan 4.420 nan 0.000 0.277 89 P C -0.949 176.097 177.300 -0.424 0.000 1.271 89 P CA -0.346 62.369 63.100 -0.642 0.000 0.795 89 P CB 1.303 32.588 31.700 -0.692 0.000 1.101 90 K N -1.167 119.097 120.400 -0.225 0.000 2.372 90 K HA 0.594 4.914 4.320 0.000 0.000 0.251 90 K C 0.270 176.806 176.600 -0.107 0.000 1.055 90 K CA -0.465 55.723 56.287 -0.164 0.000 0.879 90 K CB 1.140 33.575 32.500 -0.108 0.000 1.384 90 K HN 0.793 nan 8.250 nan 0.000 0.465 91 G N 0.999 109.754 108.800 -0.076 0.000 2.575 91 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 91 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 91 G C 0.661 175.540 174.900 -0.035 0.000 1.264 91 G CA 0.612 45.691 45.100 -0.036 0.000 0.935 91 G HN 0.756 nan 8.290 nan 0.000 0.568 92 E N -0.482 119.732 120.200 0.023 0.000 2.130 92 E HA -0.169 4.181 4.350 0.000 0.000 0.196 92 E C 2.622 179.183 176.600 -0.064 0.000 0.998 92 E CA 1.365 57.806 56.400 0.069 0.000 0.806 92 E CB -0.073 29.756 29.700 0.217 0.000 0.738 92 E HN 0.444 nan 8.360 nan 0.000 0.459 93 L N 0.682 121.785 121.223 -0.200 0.000 2.017 93 L HA -0.196 4.144 4.340 0.000 0.000 0.208 93 L C 2.445 179.098 176.870 -0.361 0.000 1.073 93 L CA 0.971 55.478 54.840 -0.554 0.000 0.745 93 L CB -0.150 41.692 42.059 -0.361 0.000 0.894 93 L HN 0.189 nan 8.230 nan 0.000 0.432 94 L N 0.272 121.342 121.223 -0.256 0.000 2.046 94 L HA -0.237 4.103 4.340 0.000 0.000 0.208 94 L C 2.390 179.179 176.870 -0.135 0.000 1.077 94 L CA 2.020 56.726 54.840 -0.224 0.000 0.747 94 L CB -0.613 41.305 42.059 -0.235 0.000 0.896 94 L HN 0.344 nan 8.230 nan 0.000 0.432 95 E N -0.165 119.973 120.200 -0.103 0.000 2.106 95 E HA -0.141 4.209 4.350 0.000 0.000 0.192 95 E C 2.078 178.654 176.600 -0.040 0.000 0.984 95 E CA 1.398 57.767 56.400 -0.052 0.000 0.806 95 E CB -0.311 29.377 29.700 -0.021 0.000 0.750 95 E HN 0.557 nan 8.360 nan 0.000 0.458 96 A N 0.673 123.453 122.820 -0.066 0.000 1.930 96 A HA -0.098 4.222 4.320 0.000 0.000 0.217 96 A C 2.139 179.691 177.584 -0.053 0.000 1.175 96 A CA 1.236 53.255 52.037 -0.031 0.000 0.627 96 A CB -0.494 18.489 19.000 -0.029 0.000 0.815 96 A HN 0.306 nan 8.150 nan 0.000 0.443 97 I N 0.154 120.688 120.570 -0.060 0.000 2.226 97 I HA -0.228 3.942 4.170 0.000 0.000 0.245 97 I C 2.215 178.400 176.117 0.113 0.000 1.100 97 I CA 1.670 63.013 61.300 0.070 0.000 1.374 97 I CB -1.117 36.846 38.000 -0.061 0.000 1.057 97 I HN 0.384 nan 8.210 nan 0.000 0.413 98 K N 0.037 120.457 120.400 0.034 0.000 2.057 98 K HA -0.155 4.165 4.320 0.000 0.000 0.206 98 K C 2.260 178.859 176.600 -0.001 0.000 1.050 98 K CA 0.912 57.220 56.287 0.036 0.000 0.935 98 K CB -0.146 32.359 32.500 0.009 0.000 0.715 98 K HN 0.189 nan 8.250 nan 0.000 0.439 99 R N 1.148 121.627 120.500 -0.034 0.000 2.073 99 R HA -0.152 4.189 4.340 0.000 0.000 0.234 99 R C 1.118 177.332 176.300 -0.144 0.000 1.134 99 R CA 1.971 58.034 56.100 -0.061 0.000 0.952 99 R CB 0.008 30.285 30.300 -0.038 0.000 0.850 99 R HN 0.149 nan 8.270 nan 0.000 0.433 100 D N -1.029 119.208 120.400 -0.272 0.000 2.271 100 D HA -0.052 4.588 4.640 0.000 0.000 0.206 100 D C 0.927 176.771 176.300 -0.759 0.000 0.967 100 D CA 1.001 54.640 54.000 -0.603 0.000 0.867 100 D CB 0.187 40.450 40.800 -0.895 0.000 0.960 100 D HN 0.298 nan 8.370 nan 0.000 0.509 101 F N -1.101 118.850 119.950 0.002 0.000 2.746 101 F HA 0.343 4.870 4.527 0.000 0.000 0.320 101 F C 1.855 177.665 175.800 0.016 0.000 1.097 101 F CA 0.023 58.041 58.000 0.031 0.000 1.195 101 F CB 1.313 40.381 39.000 0.113 0.000 1.056 101 F HN 0.022 nan 8.300 nan 0.000 0.562 102 G N 0.841 109.708 108.800 0.111 0.000 2.527 102 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 102 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 102 G C 0.279 175.225 174.900 0.076 0.000 1.177 102 G CA 0.147 45.290 45.100 0.071 0.000 0.695 102 G HN 0.796 nan 8.290 nan 0.000 0.517 103 S N -1.462 114.307 115.700 0.116 0.000 2.611 103 S HA 0.620 5.090 4.470 0.000 0.000 0.268 103 S C 0.279 174.968 174.600 0.147 0.000 1.156 103 S CA 0.411 58.673 58.200 0.103 0.000 0.817 103 S CB 0.953 64.190 63.200 0.061 0.000 1.122 103 S HN 1.277 nan 8.310 nan 0.000 0.466 104 F N 1.741 121.685 119.950 -0.010 0.000 2.102 104 F HA -0.017 4.510 4.527 0.000 0.000 0.298 104 F C 1.797 177.588 175.800 -0.014 0.000 1.105 104 F CA 2.260 60.252 58.000 -0.014 0.000 1.239 104 F CB -0.472 38.453 39.000 -0.124 0.000 0.991 104 F HN 0.703 nan 8.300 nan 0.000 0.474 105 D N 0.326 120.683 120.400 -0.072 0.000 2.117 105 D HA -0.173 4.467 4.640 0.000 0.000 0.197 105 D C 2.188 178.337 176.300 -0.251 0.000 0.987 105 D CA 1.392 55.262 54.000 -0.217 0.000 0.829 105 D CB -0.296 40.448 40.800 -0.093 0.000 0.961 105 D HN 0.361 nan 8.370 nan 0.000 0.460 106 K N -0.135 120.195 120.400 -0.117 0.000 2.097 106 K HA -0.109 4.211 4.320 0.000 0.000 0.205 106 K C 2.057 178.567 176.600 -0.151 0.000 1.050 106 K CA 0.538 56.774 56.287 -0.086 0.000 0.938 106 K CB -0.252 32.262 32.500 0.023 0.000 0.718 106 K HN 0.124 nan 8.250 nan 0.000 0.442 107 F N 2.542 122.317 119.950 -0.293 0.000 2.134 107 F HA -0.168 4.360 4.527 0.000 0.000 0.299 107 F C 1.690 177.171 175.800 -0.532 0.000 1.097 107 F CA 1.491 59.187 58.000 -0.508 0.000 1.264 107 F CB -0.071 38.628 39.000 -0.501 0.000 1.001 107 F HN -0.188 nan 8.300 nan 0.000 0.479 108 K N 0.316 120.055 120.400 -1.102 0.000 2.057 108 K HA -0.192 4.128 4.320 0.000 0.000 0.207 108 K C 2.026 178.226 176.600 -0.666 0.000 1.049 108 K CA 2.000 57.537 56.287 -1.250 0.000 0.931 108 K CB -0.317 31.372 32.500 -1.351 0.000 0.714 108 K HN 0.429 nan 8.250 nan 0.000 0.440 109 E N 0.778 120.696 120.200 -0.470 0.000 2.077 109 E HA -0.186 4.164 4.350 0.000 0.000 0.193 109 E C 1.915 178.372 176.600 -0.238 0.000 0.989 109 E CA 1.282 57.519 56.400 -0.273 0.000 0.800 109 E CB 0.069 29.653 29.700 -0.193 0.000 0.746 109 E HN 0.233 nan 8.360 nan 0.000 0.452 110 K N 0.370 120.596 120.400 -0.290 0.000 2.057 110 K HA -0.143 4.177 4.320 0.000 0.000 0.206 110 K C 2.166 178.622 176.600 -0.240 0.000 1.050 110 K CA 0.797 56.950 56.287 -0.224 0.000 0.935 110 K CB -0.138 32.239 32.500 -0.205 0.000 0.715 110 K HN 0.026 nan 8.250 nan 0.000 0.439 111 L N 1.276 122.259 121.223 -0.400 0.000 2.109 111 L HA -0.106 4.234 4.340 0.000 0.000 0.207 111 L C 1.953 178.742 176.870 -0.135 0.000 1.086 111 L CA 1.865 56.549 54.840 -0.260 0.000 0.760 111 L CB -0.622 41.222 42.059 -0.357 0.000 0.910 111 L HN 0.095 nan 8.230 nan 0.000 0.437 112 T N -0.162 114.335 114.554 -0.095 0.000 2.708 112 T HA -0.151 4.199 4.350 0.000 0.000 0.266 112 T C 1.924 176.572 174.700 -0.087 0.000 1.037 112 T CA 1.355 63.424 62.100 -0.050 0.000 1.146 112 T CB -0.488 68.381 68.868 0.001 0.000 0.865 112 T HN 0.508 nan 8.240 nan 0.000 0.435 113 A N 1.505 124.270 122.820 -0.091 0.000 1.883 113 A HA 0.092 4.412 4.320 0.000 0.000 0.217 113 A C 2.642 180.192 177.584 -0.056 0.000 1.186 113 A CA 1.960 53.955 52.037 -0.070 0.000 0.624 113 A CB -1.140 17.821 19.000 -0.064 0.000 0.822 113 A HN 0.514 nan 8.150 nan 0.000 0.444 114 A N -0.755 122.033 122.820 -0.053 0.000 1.933 114 A HA -0.039 4.281 4.320 0.000 0.000 0.218 114 A C 2.441 180.003 177.584 -0.036 0.000 1.175 114 A CA 2.050 54.073 52.037 -0.023 0.000 0.628 114 A CB -0.746 18.255 19.000 0.003 0.000 0.814 114 A HN 0.459 nan 8.150 nan 0.000 0.444 115 S N -0.503 115.152 115.700 -0.075 0.000 2.371 115 S HA -0.091 4.379 4.470 0.000 0.000 0.224 115 S C 1.816 176.354 174.600 -0.102 0.000 1.029 115 S CA 1.334 59.470 58.200 -0.107 0.000 0.978 115 S CB -0.348 62.747 63.200 -0.175 0.000 0.833 115 S HN 0.321 nan 8.310 nan 0.000 0.466 116 V N 1.650 121.504 119.914 -0.099 0.000 2.626 116 V HA -0.058 4.062 4.120 0.000 0.000 0.252 116 V C 2.406 178.464 176.094 -0.060 0.000 1.067 116 V CA 1.663 63.909 62.300 -0.091 0.000 1.081 116 V CB -1.177 30.594 31.823 -0.085 0.000 0.686 116 V HN 0.591 nan 8.190 nan 0.000 0.468 117 G N -0.336 108.436 108.800 -0.047 0.000 2.650 117 G HA2 -0.025 3.935 3.960 0.000 0.000 0.214 117 G HA3 -0.025 3.935 3.960 0.000 0.000 0.214 117 G C 0.674 175.560 174.900 -0.024 0.000 1.136 117 G CA 0.074 45.157 45.100 -0.029 0.000 0.789 117 G HN 0.381 nan 8.290 nan 0.000 0.536 118 V N 1.318 121.214 119.914 -0.031 0.000 2.485 118 V HA 0.078 4.198 4.120 0.000 0.000 0.287 118 V C 0.089 176.157 176.094 -0.044 0.000 1.022 118 V CA 0.205 62.486 62.300 -0.031 0.000 1.067 118 V CB 0.863 32.662 31.823 -0.040 0.000 0.967 118 V HN 0.360 nan 8.190 nan 0.000 0.479 119 Q N 4.002 123.778 119.800 -0.040 0.000 2.360 119 Q HA 0.576 4.916 4.340 0.000 0.000 0.254 119 Q C 0.747 176.701 176.000 -0.076 0.000 0.975 119 Q CA 0.510 56.285 55.803 -0.047 0.000 0.912 119 Q CB 1.511 30.230 28.738 -0.031 0.000 1.212 119 Q HN 1.095 nan 8.270 nan 0.000 0.452 120 G N 1.792 110.529 108.800 -0.105 0.000 2.482 120 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 120 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 120 G C -0.663 174.070 174.900 -0.278 0.000 1.271 120 G CA -0.747 44.250 45.100 -0.171 0.000 0.944 120 G HN 0.505 nan 8.290 nan 0.000 0.568 121 S N 0.361 115.786 115.700 -0.460 0.000 2.586 121 S HA 0.800 5.270 4.470 0.000 0.000 0.274 121 S C 0.717 175.004 174.600 -0.522 0.000 1.281 121 S CA 0.778 58.458 58.200 -0.867 0.000 1.035 121 S CB 1.177 63.304 63.200 -1.788 0.000 0.962 121 S HN 2.189 nan 8.310 nan 0.000 0.512 122 G N 0.609 109.168 108.800 -0.403 0.000 2.341 122 G HA2 0.497 4.457 3.960 0.000 0.000 0.299 122 G HA3 0.497 4.457 3.960 0.000 0.000 0.299 122 G C -2.620 172.325 174.900 0.075 0.000 1.274 122 G CA -0.851 44.292 45.100 0.072 0.000 0.853 122 G HN 0.555 nan 8.290 nan 0.000 0.493 123 W N -0.833 120.487 121.300 0.034 0.000 3.107 123 W HA 0.654 5.315 4.660 0.000 0.000 0.331 123 W C 0.199 176.617 176.519 -0.168 0.000 1.204 123 W CA -0.253 57.006 57.345 -0.144 0.000 1.184 123 W CB 2.442 31.808 29.460 -0.155 0.000 1.421 123 W HN 0.917 nan 8.180 nan 0.000 0.544 124 G N 0.963 109.686 108.800 -0.128 0.000 2.415 124 G HA2 0.652 4.612 3.960 0.000 0.000 0.327 124 G HA3 0.652 4.612 3.960 0.000 0.000 0.327 124 G C -2.134 172.636 174.900 -0.217 0.000 1.182 124 G CA -0.497 44.553 45.100 -0.084 0.000 0.924 124 G HN 0.417 nan 8.290 nan 0.000 0.470 125 W N 1.097 122.467 121.300 0.117 0.000 2.936 125 W HA 0.538 5.198 4.660 0.000 0.000 0.338 125 W C -0.767 175.853 176.519 0.169 0.000 1.121 125 W CA -0.939 56.486 57.345 0.133 0.000 1.209 125 W CB 2.437 31.958 29.460 0.101 0.000 1.420 125 W HN 0.455 nan 8.180 nan 0.000 0.516 126 L N 3.091 124.623 121.223 0.515 0.000 2.287 126 L HA 0.936 5.276 4.340 0.000 0.000 0.287 126 L C -0.088 177.060 176.870 0.464 0.000 1.022 126 L CA 0.006 55.136 54.840 0.483 0.000 0.814 126 L CB 0.551 42.931 42.059 0.534 0.000 1.217 126 L HN 0.480 nan 8.230 nan 0.000 0.420 127 G N 3.241 112.282 108.800 0.402 0.000 3.042 127 G HA2 0.558 4.518 3.960 0.000 0.000 0.278 127 G HA3 0.558 4.518 3.960 0.000 0.000 0.278 127 G C -1.904 173.230 174.900 0.390 0.000 1.371 127 G CA -0.530 44.769 45.100 0.332 0.000 1.009 127 G HN 0.465 nan 8.290 nan 0.000 0.523 128 F N 1.084 121.140 119.950 0.177 0.000 2.507 128 F HA 0.484 5.011 4.527 0.000 0.000 0.328 128 F C -0.329 175.536 175.800 0.110 0.000 1.136 128 F CA -1.301 56.805 58.000 0.178 0.000 0.930 128 F CB 2.038 41.131 39.000 0.156 0.000 1.166 128 F HN 0.334 nan 8.300 nan 0.000 0.436 129 N N 6.158 124.577 118.700 -0.469 0.000 2.469 129 N HA 0.128 4.868 4.740 0.000 0.000 0.239 129 N C 0.621 175.813 175.510 -0.530 0.000 1.053 129 N CA 0.117 52.966 53.050 -0.335 0.000 0.937 129 N CB 0.940 39.296 38.487 -0.218 0.000 1.163 129 N HN 0.786 nan 8.380 nan 0.000 0.509 130 K N 2.132 122.428 120.400 -0.173 0.000 2.148 130 K HA -0.156 4.164 4.320 0.000 0.000 0.204 130 K C 1.321 177.866 176.600 -0.092 0.000 1.050 130 K CA 0.964 57.245 56.287 -0.009 0.000 0.942 130 K CB 0.264 32.832 32.500 0.114 0.000 0.724 130 K HN 0.635 nan 8.250 nan 0.000 0.446 131 E N 0.818 120.943 120.200 -0.125 0.000 2.051 131 E HA -0.176 4.174 4.350 0.000 0.000 0.192 131 E C 1.811 178.296 176.600 -0.192 0.000 0.991 131 E CA 1.001 57.329 56.400 -0.121 0.000 0.799 131 E CB 0.282 29.923 29.700 -0.098 0.000 0.748 131 E HN 0.072 nan 8.360 nan 0.000 0.449 132 R N -0.769 119.531 120.500 -0.334 0.000 2.276 132 R HA 0.080 4.420 4.340 0.000 0.000 0.196 132 R C 1.107 177.056 176.300 -0.586 0.000 0.961 132 R CA 0.788 56.569 56.100 -0.531 0.000 1.024 132 R CB 0.220 29.983 30.300 -0.896 0.000 0.940 132 R HN 0.354 nan 8.270 nan 0.000 0.480 133 G N 2.587 111.098 108.800 -0.481 0.000 2.246 133 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 133 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 133 G C -0.063 174.670 174.900 -0.279 0.000 1.055 133 G CA 1.122 46.045 45.100 -0.294 0.000 0.851 133 G HN 0.719 nan 8.290 nan 0.000 0.500 134 H N -3.311 115.430 119.070 -0.549 0.000 2.960 134 H HA 0.673 5.229 4.556 0.000 0.000 0.323 134 H C -0.102 175.017 175.328 -0.348 0.000 1.326 134 H CA -1.558 54.315 56.048 -0.292 0.000 1.124 134 H CB 1.009 30.676 29.762 -0.159 0.000 1.853 134 H HN 0.120 nan 8.280 nan 0.000 0.536 135 L N 0.687 121.983 121.223 0.121 0.000 2.472 135 L HA 0.261 4.601 4.340 0.000 0.000 0.260 135 L C 0.016 176.967 176.870 0.135 0.000 1.209 135 L CA 0.094 55.055 54.840 0.202 0.000 0.817 135 L CB 0.796 43.026 42.059 0.284 0.000 1.106 135 L HN 0.627 nan 8.230 nan 0.000 0.479 136 Q N 1.290 121.289 119.800 0.331 0.000 2.378 136 Q HA 0.450 4.790 4.340 0.000 0.000 0.262 136 Q C -1.671 174.559 176.000 0.383 0.000 0.978 136 Q CA -0.468 55.520 55.803 0.309 0.000 0.918 136 Q CB 2.215 31.064 28.738 0.185 0.000 1.415 136 Q HN 0.506 nan 8.270 nan 0.000 0.409 137 I N 2.192 122.990 120.570 0.381 0.000 2.488 137 I HA 0.846 5.016 4.170 0.000 0.000 0.299 137 I C -0.179 176.071 176.117 0.222 0.000 0.984 137 I CA -0.432 61.042 61.300 0.291 0.000 1.250 137 I CB 1.732 39.851 38.000 0.197 0.000 1.389 137 I HN 0.731 nan 8.210 nan 0.000 0.488 138 A N 4.155 127.114 122.820 0.233 0.000 2.612 138 A HA 0.894 5.214 4.320 0.000 0.000 0.293 138 A C -1.535 176.196 177.584 0.244 0.000 1.075 138 A CA -0.570 51.587 52.037 0.200 0.000 0.680 138 A CB 1.585 20.689 19.000 0.174 0.000 1.279 138 A HN 0.771 nan 8.150 nan 0.000 0.411 139 A N -0.208 122.730 122.820 0.197 0.000 2.365 139 A HA 0.715 5.035 4.320 0.000 0.000 0.318 139 A C -0.586 177.136 177.584 0.229 0.000 1.091 139 A CA -0.429 51.737 52.037 0.214 0.000 0.763 139 A CB 0.852 19.926 19.000 0.122 0.000 1.248 139 A HN 1.426 nan 8.150 nan 0.000 0.442 140 C N 2.916 122.400 119.300 0.307 0.000 2.498 140 C HA 0.761 5.221 4.460 0.000 0.000 0.316 140 C C -2.464 172.685 174.990 0.265 0.000 1.209 140 C CA -0.990 58.187 59.018 0.263 0.000 1.518 140 C CB 1.770 29.683 27.740 0.289 0.000 2.147 140 C HN 0.750 nan 8.230 nan 0.000 0.483 141 P HA 0.235 nan 4.420 nan 0.000 0.282 141 P C -0.059 177.400 177.300 0.266 0.000 1.249 141 P CA 0.464 63.664 63.100 0.167 0.000 0.806 141 P CB 0.776 32.538 31.700 0.103 0.000 0.984 142 N N 1.664 120.513 118.700 0.248 0.000 1.241 142 N HA -0.230 4.510 4.740 0.000 0.000 0.135 142 N C 0.819 176.846 175.510 0.862 0.000 0.723 142 N CA 1.175 54.535 53.050 0.516 0.000 0.950 142 N CB -1.396 37.382 38.487 0.485 0.000 1.215 142 N HN 0.571 nan 8.380 nan 0.000 0.520 143 Q N 1.502 121.667 119.800 0.608 0.000 2.194 143 Q HA 0.217 4.557 4.340 0.000 0.000 0.214 143 Q C -0.920 175.123 176.000 0.073 0.000 0.838 143 Q CA 0.036 55.988 55.803 0.248 0.000 0.972 143 Q CB -0.124 28.510 28.738 -0.173 0.000 1.131 143 Q HN 0.440 nan 8.270 nan 0.000 0.498 144 D N 3.933 124.428 120.400 0.159 0.000 2.502 144 D HA -0.002 4.638 4.640 0.000 0.000 0.249 144 D C -2.128 174.141 176.300 -0.052 0.000 1.188 144 D CA -0.514 53.522 54.000 0.060 0.000 0.890 144 D CB 0.580 41.436 40.800 0.094 0.000 1.140 144 D HN 0.114 nan 8.370 nan 0.000 0.505 145 P HA 0.000 nan 4.420 nan 0.000 0.278 145 P C 0.809 177.908 177.300 -0.335 0.000 1.238 145 P CA -0.671 62.247 63.100 -0.302 0.000 0.794 145 P CB 1.282 32.805 31.700 -0.294 0.000 0.955 146 L N 3.393 124.257 121.223 -0.599 0.000 1.956 146 L HA -0.233 4.107 4.340 0.000 0.000 0.216 146 L C 2.784 179.449 176.870 -0.341 0.000 1.073 146 L CA 2.213 56.709 54.840 -0.572 0.000 0.762 146 L CB -1.386 40.054 42.059 -1.032 0.000 0.889 146 L HN 0.477 nan 8.230 nan 0.000 0.433 147 Q N -1.124 118.470 119.800 -0.343 0.000 2.084 147 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 147 Q C 1.986 177.897 176.000 -0.149 0.000 0.978 147 Q CA 1.746 57.426 55.803 -0.205 0.000 0.844 147 Q CB -0.548 28.078 28.738 -0.186 0.000 0.898 147 Q HN 0.662 nan 8.270 nan 0.000 0.426 148 G N -0.727 107.977 108.800 -0.160 0.000 2.471 148 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 148 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 148 G C 1.316 176.167 174.900 -0.082 0.000 1.125 148 G CA 1.347 46.381 45.100 -0.111 0.000 0.775 148 G HN 0.564 nan 8.290 nan 0.000 0.548 149 T N -3.736 110.764 114.554 -0.090 0.000 2.971 149 T HA 0.114 4.464 4.350 0.000 0.000 0.252 149 T C 1.909 176.584 174.700 -0.041 0.000 1.022 149 T CA 1.386 63.456 62.100 -0.051 0.000 0.980 149 T CB 0.367 69.215 68.868 -0.034 0.000 1.044 149 T HN 0.283 nan 8.240 nan 0.000 0.501 150 T N -3.053 111.465 114.554 -0.061 0.000 2.969 150 T HA 0.521 4.871 4.350 0.000 0.000 0.258 150 T C 1.928 176.604 174.700 -0.040 0.000 0.962 150 T CA 0.854 62.930 62.100 -0.039 0.000 0.903 150 T CB 0.095 68.944 68.868 -0.032 0.000 1.177 150 T HN 0.929 nan 8.240 nan 0.000 0.511 151 G N 1.746 110.511 108.800 -0.059 0.000 2.225 151 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 151 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 151 G C -0.027 174.848 174.900 -0.041 0.000 0.988 151 G CA 0.164 45.236 45.100 -0.047 0.000 0.625 151 G HN 0.663 nan 8.290 nan 0.000 0.527 152 L N 1.064 122.259 121.223 -0.047 0.000 2.426 152 L HA 0.462 4.802 4.340 0.000 0.000 0.271 152 L C 0.640 177.486 176.870 -0.041 0.000 1.169 152 L CA -0.831 53.998 54.840 -0.018 0.000 0.836 152 L CB 0.640 42.700 42.059 0.001 0.000 1.112 152 L HN 0.028 nan 8.230 nan 0.000 0.465 153 I N 5.311 125.909 120.570 0.048 0.000 2.352 153 I HA 0.178 4.348 4.170 0.000 0.000 0.290 153 I C -1.855 174.283 176.117 0.035 0.000 1.036 153 I CA -2.100 59.220 61.300 0.033 0.000 1.336 153 I CB 0.469 38.541 38.000 0.119 0.000 1.407 153 I HN 0.346 nan 8.210 nan 0.000 0.497 154 P HA 0.130 nan 4.420 nan 0.000 0.271 154 P C 0.015 177.403 177.300 0.146 0.000 1.220 154 P CA 0.075 63.121 63.100 -0.089 0.000 0.768 154 P CB 1.351 32.750 31.700 -0.500 0.000 0.848 155 L N 2.404 123.812 121.223 0.309 0.000 2.519 155 L HA 0.320 4.660 4.340 0.000 0.000 0.194 155 L C 0.710 177.777 176.870 0.327 0.000 1.072 155 L CA 0.276 55.301 54.840 0.310 0.000 0.845 155 L CB 0.016 42.287 42.059 0.354 0.000 1.138 155 L HN 0.267 nan 8.230 nan 0.000 0.487 156 L N 0.440 121.905 121.223 0.404 0.000 2.470 156 L HA 0.789 5.129 4.340 0.000 0.000 0.268 156 L C -0.652 176.351 176.870 0.222 0.000 0.964 156 L CA -0.194 54.806 54.840 0.266 0.000 0.839 156 L CB 1.751 43.916 42.059 0.177 0.000 1.276 156 L HN -0.035 nan 8.230 nan 0.000 0.403 157 G N 5.028 113.770 108.800 -0.097 0.000 2.482 157 G HA2 0.712 4.672 3.960 0.000 0.000 0.317 157 G HA3 0.712 4.672 3.960 0.000 0.000 0.317 157 G C -1.315 173.373 174.900 -0.354 0.000 1.241 157 G CA -0.545 44.048 45.100 -0.845 0.000 0.967 157 G HN 0.582 nan 8.290 nan 0.000 0.482 158 I N 1.681 121.971 120.570 -0.467 0.000 2.448 158 I HA 0.163 4.333 4.170 0.000 0.000 0.281 158 I C -0.968 174.739 176.117 -0.684 0.000 1.027 158 I CA -0.785 60.282 61.300 -0.388 0.000 1.111 158 I CB 1.977 39.742 38.000 -0.391 0.000 1.236 158 I HN 0.316 nan 8.210 nan 0.000 0.452 159 D N 6.050 125.683 120.400 -1.278 0.000 2.371 159 D HA 0.106 4.746 4.640 0.000 0.000 0.256 159 D C 0.665 176.549 176.300 -0.694 0.000 1.193 159 D CA 0.107 53.028 54.000 -1.799 0.000 0.881 159 D CB 1.444 40.983 40.800 -2.101 0.000 1.143 159 D HN 0.372 nan 8.370 nan 0.000 0.473 160 V N 1.634 121.226 119.914 -0.537 0.000 3.085 160 V HA 0.359 4.479 4.120 0.000 0.000 0.345 160 V C 0.247 176.305 176.094 -0.061 0.000 1.397 160 V CA -1.046 61.170 62.300 -0.139 0.000 1.165 160 V CB -1.062 30.690 31.823 -0.118 0.000 1.153 160 V HN 0.272 nan 8.190 nan 0.000 0.495 161 W N 1.582 122.556 121.300 -0.545 0.000 2.158 161 W HA 0.330 4.990 4.660 0.001 0.000 0.339 161 W C 1.579 177.732 176.519 -0.610 0.000 1.294 161 W CA 0.141 57.140 57.345 -0.576 0.000 1.231 161 W CB 0.517 29.389 29.460 -0.980 0.000 1.143 161 W HN 0.254 nan 8.180 nan 0.000 0.571 162 E N 0.436 120.418 120.200 -0.364 0.000 2.204 162 E HA -0.269 4.081 4.350 0.000 0.000 0.195 162 E C 1.895 178.139 176.600 -0.594 0.000 0.990 162 E CA 1.412 57.402 56.400 -0.683 0.000 0.821 162 E CB -0.215 29.221 29.700 -0.440 0.000 0.750 162 E HN 0.624 nan 8.360 nan 0.000 0.477 163 H N -0.940 117.959 119.070 -0.286 0.000 2.521 163 H HA 0.180 4.736 4.556 0.000 0.000 0.286 163 H C 1.718 176.774 175.328 -0.453 0.000 1.034 163 H CA 0.750 56.600 56.048 -0.330 0.000 1.278 163 H CB 0.080 29.572 29.762 -0.450 0.000 1.386 163 H HN 0.101 nan 8.280 nan 0.000 0.567 164 A N 0.846 123.353 122.820 -0.521 0.000 2.119 164 A HA -0.022 4.298 4.320 0.000 0.000 0.216 164 A C 1.405 178.804 177.584 -0.309 0.000 1.152 164 A CA 0.793 52.586 52.037 -0.406 0.000 0.708 164 A CB -0.507 18.278 19.000 -0.358 0.000 0.805 164 A HN 0.748 nan 8.150 nan 0.000 0.460 165 Y N -7.473 112.571 120.300 -0.426 0.000 2.491 165 Y HA 0.323 4.873 4.550 -0.000 0.000 0.276 165 Y C 1.563 177.438 175.900 -0.041 0.000 1.041 165 Y CA -0.513 57.366 58.100 -0.370 0.000 1.191 165 Y CB -0.249 37.648 38.460 -0.938 0.000 1.365 165 Y HN -0.013 nan 8.280 nan 0.000 0.566 166 Y N 1.999 122.014 120.300 -0.475 0.000 2.114 166 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 166 Y C 2.138 178.002 175.900 -0.060 0.000 1.165 166 Y CA 2.576 60.527 58.100 -0.247 0.000 1.148 166 Y CB -0.286 37.981 38.460 -0.322 0.000 0.972 166 Y HN 0.214 nan 8.280 nan 0.000 0.504 167 L N -0.301 120.970 121.223 0.081 0.000 2.187 167 L HA -0.277 4.063 4.340 0.000 0.000 0.213 167 L C 2.428 179.271 176.870 -0.045 0.000 1.100 167 L CA 1.860 56.724 54.840 0.041 0.000 0.765 167 L CB -0.383 41.705 42.059 0.047 0.000 0.904 167 L HN 0.392 nan 8.230 nan 0.000 0.437 168 Q N -1.301 118.461 119.800 -0.063 0.000 2.387 168 Q HA -0.065 4.275 4.340 0.000 0.000 0.208 168 Q C 1.523 177.304 176.000 -0.365 0.000 0.935 168 Q CA 0.558 56.228 55.803 -0.221 0.000 0.891 168 Q CB 0.221 28.802 28.738 -0.261 0.000 1.007 168 Q HN 0.452 nan 8.270 nan 0.000 0.548 169 Y N 0.248 120.530 120.300 -0.031 0.000 2.458 169 Y HA 0.254 4.804 4.550 -0.000 0.000 0.256 169 Y C 0.421 176.223 175.900 -0.162 0.000 1.159 169 Y CA -0.225 57.857 58.100 -0.031 0.000 1.261 169 Y CB 0.675 39.178 38.460 0.071 0.000 1.119 169 Y HN 0.002 nan 8.280 nan 0.000 0.524 170 K N 0.287 120.486 120.400 -0.335 0.000 1.844 170 K HA -0.314 4.006 4.320 0.000 0.000 0.160 170 K C 0.974 177.183 176.600 -0.651 0.000 1.448 170 K CA 1.738 57.447 56.287 -0.963 0.000 0.446 170 K CB -1.429 30.785 32.500 -0.476 0.000 0.635 170 K HN 0.418 nan 8.250 nan 0.000 0.848 171 N N 1.043 119.588 118.700 -0.258 0.000 2.512 171 N HA -0.052 4.688 4.740 0.000 0.000 0.183 171 N C 0.191 175.777 175.510 0.127 0.000 1.073 171 N CA 1.152 54.270 53.050 0.115 0.000 0.911 171 N CB -0.002 38.563 38.487 0.130 0.000 0.964 171 N HN 0.192 nan 8.380 nan 0.000 0.447 172 V N 2.144 122.103 119.914 0.074 0.000 1.973 172 V HA 0.136 4.256 4.120 0.000 0.000 0.255 172 V C 1.912 177.969 176.094 -0.061 0.000 1.605 172 V CA -0.275 62.047 62.300 0.037 0.000 1.542 172 V CB -0.717 31.143 31.823 0.061 0.000 1.504 172 V HN 0.255 nan 8.190 nan 0.000 0.505 173 R N 3.043 123.439 120.500 -0.174 0.000 2.117 173 R HA -0.159 4.181 4.340 0.000 0.000 0.243 173 R C -0.591 175.505 176.300 -0.339 0.000 1.143 173 R CA 1.813 57.585 56.100 -0.547 0.000 0.968 173 R CB -0.692 29.305 30.300 -0.506 0.000 0.863 173 R HN 0.476 nan 8.270 nan 0.000 0.444 174 P HA -0.102 nan 4.420 nan 0.000 0.218 174 P C 0.262 177.465 177.300 -0.162 0.000 1.149 174 P CA 1.258 64.266 63.100 -0.152 0.000 0.817 174 P CB 0.007 31.656 31.700 -0.086 0.000 0.785 175 D N -2.195 118.116 120.400 -0.149 0.000 2.183 175 D HA -0.152 4.488 4.640 0.000 0.000 0.203 175 D C 1.797 177.831 176.300 -0.442 0.000 0.969 175 D CA 0.915 54.836 54.000 -0.131 0.000 0.842 175 D CB -0.797 40.056 40.800 0.089 0.000 0.957 175 D HN 0.277 nan 8.370 nan 0.000 0.484 176 Y N 0.937 120.695 120.300 -0.904 0.000 2.163 176 Y HA -0.165 4.384 4.550 -0.000 0.000 0.288 176 Y C 2.039 177.577 175.900 -0.602 0.000 1.136 176 Y CA 0.992 58.392 58.100 -1.167 0.000 1.147 176 Y CB -0.126 37.755 38.460 -0.966 0.000 0.987 176 Y HN -0.143 nan 8.280 nan 0.000 0.509 177 L N 1.538 122.363 121.223 -0.663 0.000 2.042 177 L HA -0.240 4.100 4.340 0.000 0.000 0.210 177 L C 2.450 179.061 176.870 -0.431 0.000 1.076 177 L CA 2.192 56.636 54.840 -0.660 0.000 0.749 177 L CB -1.199 40.634 42.059 -0.376 0.000 0.893 177 L HN 0.400 nan 8.230 nan 0.000 0.432 178 K N -0.399 119.885 120.400 -0.193 0.000 2.057 178 K HA -0.158 4.162 4.320 0.000 0.000 0.207 178 K C 2.003 178.617 176.600 0.023 0.000 1.049 178 K CA 1.396 57.706 56.287 0.037 0.000 0.931 178 K CB 0.104 32.618 32.500 0.025 0.000 0.714 178 K HN 0.257 nan 8.250 nan 0.000 0.440 179 A N 1.412 124.168 122.820 -0.107 0.000 1.898 179 A HA -0.107 4.213 4.320 0.000 0.000 0.216 179 A C 2.081 179.580 177.584 -0.141 0.000 1.181 179 A CA 1.136 53.173 52.037 0.001 0.000 0.620 179 A CB -0.508 18.580 19.000 0.146 0.000 0.819 179 A HN 0.459 nan 8.150 nan 0.000 0.442 180 I N -1.548 118.785 120.570 -0.395 0.000 2.423 180 I HA -0.270 3.900 4.170 0.000 0.000 0.254 180 I C 1.960 177.827 176.117 -0.415 0.000 1.151 180 I CA 1.086 62.101 61.300 -0.474 0.000 1.421 180 I CB -0.105 37.432 38.000 -0.771 0.000 1.079 180 I HN 0.616 nan 8.210 nan 0.000 0.431 181 W N 0.794 121.988 121.300 -0.176 0.000 2.421 181 W HA -0.165 4.495 4.660 -0.000 0.000 0.270 181 W C 2.194 178.672 176.519 -0.070 0.000 1.233 181 W CA 0.366 57.672 57.345 -0.064 0.000 1.226 181 W CB -0.536 28.924 29.460 -0.000 0.000 1.121 181 W HN 0.165 nan 8.180 nan 0.000 0.579 182 N N 0.167 118.832 118.700 -0.057 0.000 2.459 182 N HA -0.084 4.656 4.740 0.000 0.000 0.181 182 N C 1.332 176.705 175.510 -0.229 0.000 1.046 182 N CA 1.649 54.551 53.050 -0.246 0.000 0.904 182 N CB -0.032 37.959 38.487 -0.827 0.000 0.964 182 N HN 0.227 nan 8.380 nan 0.000 0.444 183 V N -1.884 117.908 119.914 -0.204 0.000 3.176 183 V HA 0.328 4.448 4.120 0.000 0.000 0.332 183 V C 0.354 176.346 176.094 -0.170 0.000 1.414 183 V CA -0.494 61.715 62.300 -0.152 0.000 1.133 183 V CB -0.098 31.642 31.823 -0.138 0.000 1.088 183 V HN -0.143 nan 8.190 nan 0.000 0.473 184 I N 3.046 123.509 120.570 -0.178 0.000 2.598 184 I HA 0.181 4.351 4.170 0.000 0.000 0.284 184 I C 0.621 176.520 176.117 -0.362 0.000 1.140 184 I CA 0.578 61.659 61.300 -0.366 0.000 1.420 184 I CB 0.221 37.880 38.000 -0.569 0.000 1.387 184 I HN 0.299 nan 8.210 nan 0.000 0.553 185 N N 6.467 124.989 118.700 -0.297 0.000 2.807 185 N HA 0.014 4.754 4.740 0.000 0.000 0.259 185 N C 0.702 176.133 175.510 -0.131 0.000 1.149 185 N CA -0.133 52.840 53.050 -0.127 0.000 1.042 185 N CB -0.006 38.463 38.487 -0.031 0.000 1.367 185 N HN 0.464 nan 8.380 nan 0.000 0.516 186 W N 1.265 122.616 121.300 0.085 0.000 2.421 186 W HA -0.074 4.586 4.660 -0.000 0.000 0.270 186 W C 2.040 178.599 176.519 0.066 0.000 1.233 186 W CA 0.213 57.608 57.345 0.083 0.000 1.226 186 W CB 0.263 29.756 29.460 0.056 0.000 1.121 186 W HN 0.566 nan 8.180 nan 0.000 0.579 187 E N 0.703 121.045 120.200 0.237 0.000 2.077 187 E HA -0.272 4.078 4.350 0.000 0.000 0.193 187 E C 2.163 178.850 176.600 0.145 0.000 0.989 187 E CA 1.307 57.807 56.400 0.167 0.000 0.800 187 E CB -0.458 29.312 29.700 0.118 0.000 0.746 187 E HN 0.208 nan 8.360 nan 0.000 0.452 188 N N 0.336 119.105 118.700 0.115 0.000 2.142 188 N HA -0.134 4.606 4.740 0.000 0.000 0.186 188 N C 1.914 177.500 175.510 0.127 0.000 1.023 188 N CA 1.401 54.511 53.050 0.100 0.000 0.852 188 N CB 0.075 38.607 38.487 0.075 0.000 0.998 188 N HN 0.081 nan 8.380 nan 0.000 0.424 189 V N 0.953 120.954 119.914 0.144 0.000 2.407 189 V HA -0.160 3.960 4.120 0.000 0.000 0.248 189 V C 2.366 178.625 176.094 0.276 0.000 1.055 189 V CA 1.878 64.303 62.300 0.209 0.000 1.049 189 V CB -1.005 30.958 31.823 0.234 0.000 0.662 189 V HN 0.374 nan 8.190 nan 0.000 0.455 190 T N -0.418 114.304 114.554 0.280 0.000 2.746 190 T HA -0.190 4.160 4.350 0.000 0.000 0.267 190 T C 1.826 176.656 174.700 0.216 0.000 1.039 190 T CA 1.632 63.883 62.100 0.252 0.000 1.142 190 T CB -0.200 68.785 68.868 0.195 0.000 0.866 190 T HN 0.591 nan 8.240 nan 0.000 0.444 191 E N 0.840 121.133 120.200 0.155 0.000 2.051 191 E HA -0.116 4.234 4.350 0.000 0.000 0.192 191 E C 2.554 179.203 176.600 0.080 0.000 0.991 191 E CA 0.948 57.407 56.400 0.099 0.000 0.799 191 E CB -0.089 29.659 29.700 0.080 0.000 0.748 191 E HN 0.382 nan 8.360 nan 0.000 0.449 192 R N -0.374 120.190 120.500 0.108 0.000 2.120 192 R HA -0.165 4.175 4.340 0.000 0.000 0.234 192 R C 2.268 178.600 176.300 0.054 0.000 1.123 192 R CA 1.376 57.524 56.100 0.080 0.000 0.975 192 R CB -0.330 30.040 30.300 0.117 0.000 0.866 192 R HN 0.313 nan 8.270 nan 0.000 0.446 193 Y N 0.685 120.980 120.300 -0.008 0.000 2.184 193 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 193 Y C 2.126 177.912 175.900 -0.190 0.000 1.129 193 Y CA 1.306 59.349 58.100 -0.095 0.000 1.144 193 Y CB 0.080 38.542 38.460 0.003 0.000 0.995 193 Y HN -0.120 nan 8.280 nan 0.000 0.513 194 M N 0.343 119.842 119.600 -0.168 0.000 2.213 194 M HA -0.108 4.372 4.480 0.000 0.000 0.263 194 M C 2.366 178.505 176.300 -0.267 0.000 1.062 194 M CA 1.408 56.557 55.300 -0.250 0.000 1.105 194 M CB -1.712 30.866 32.600 -0.036 0.000 1.385 194 M HN 0.508 nan 8.290 nan 0.000 0.417 195 A N -0.944 121.760 122.820 -0.192 0.000 2.067 195 A HA -0.132 4.188 4.320 0.000 0.000 0.219 195 A C 2.362 179.814 177.584 -0.220 0.000 1.158 195 A CA 1.271 53.215 52.037 -0.154 0.000 0.661 195 A CB -0.990 17.959 19.000 -0.085 0.000 0.801 195 A HN 0.578 nan 8.150 nan 0.000 0.452 196 C N -0.374 118.695 119.300 -0.386 0.000 2.481 196 C HA 0.094 4.554 4.460 0.000 0.000 0.275 196 C C 2.051 176.770 174.990 -0.452 0.000 1.419 196 C CA 0.606 59.341 59.018 -0.471 0.000 1.773 196 C CB -0.578 26.584 27.740 -0.962 0.000 1.862 196 C HN 0.468 nan 8.230 nan 0.000 0.530 197 K N 0.750 120.878 120.400 -0.453 0.000 2.358 197 K HA 0.142 4.462 4.320 0.000 0.000 0.200 197 K C 0.601 177.098 176.600 -0.172 0.000 1.030 197 K CA -0.091 56.011 56.287 -0.310 0.000 1.097 197 K CB 0.190 32.470 32.500 -0.367 0.000 0.862 197 K HN 0.545 nan 8.250 nan 0.000 0.534 198 K N 0.000 120.308 120.400 -0.153 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 198 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543