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 1pl4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYFLQYK 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 0.000 176.471 176.600 -0.215 0.000 0.988 1 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 1 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 2 H N 0.657 119.708 119.070 -0.031 0.000 2.551 2 H HA 0.389 4.944 4.556 -0.001 0.000 0.358 2 H C 0.217 175.490 175.328 -0.093 0.000 1.151 2 H CA -0.057 55.960 56.048 -0.051 0.000 1.374 2 H CB 1.838 31.509 29.762 -0.152 0.000 1.473 2 H HN 0.662 nan 8.280 nan 0.000 0.574 3 S N 1.701 117.438 115.700 0.062 0.000 2.570 3 S HA 0.326 4.795 4.470 -0.000 0.000 0.286 3 S C -0.721 173.882 174.600 0.004 0.000 1.099 3 S CA -1.081 57.122 58.200 0.004 0.000 0.913 3 S CB 1.997 65.212 63.200 0.025 0.000 1.085 3 S HN 0.383 nan 8.310 nan 0.000 0.480 4 L N 3.420 124.596 121.223 -0.078 0.000 2.369 4 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 4 L C -2.183 174.700 176.870 0.022 0.000 1.108 4 L CA -1.264 53.489 54.840 -0.145 0.000 0.852 4 L CB 0.021 41.916 42.059 -0.273 0.000 1.169 4 L HN 0.574 nan 8.230 nan 0.000 0.452 5 P HA 0.166 nan 4.420 nan 0.000 0.280 5 P C -0.978 176.459 177.300 0.228 0.000 1.244 5 P CA -0.458 62.762 63.100 0.200 0.000 0.784 5 P CB 0.721 32.595 31.700 0.290 0.000 0.913 6 D N 1.563 122.021 120.400 0.097 0.000 2.419 6 D HA 0.070 4.710 4.640 -0.000 0.000 0.236 6 D C 0.788 176.963 176.300 -0.209 0.000 1.165 6 D CA 0.181 54.168 54.000 -0.022 0.000 0.882 6 D CB 0.419 41.166 40.800 -0.088 0.000 1.201 6 D HN 0.266 nan 8.370 nan 0.000 0.443 7 L N 2.748 123.607 121.223 -0.606 0.000 2.483 7 L HA 0.065 4.404 4.340 -0.000 0.000 0.275 7 L C -1.091 175.397 176.870 -0.636 0.000 1.220 7 L CA -1.180 53.179 54.840 -0.801 0.000 0.833 7 L CB 0.026 41.420 42.059 -1.108 0.000 1.102 7 L HN 0.311 nan 8.230 nan 0.000 0.490 8 P HA 0.004 nan 4.420 nan 0.000 0.245 8 P C -1.237 175.839 177.300 -0.374 0.000 1.212 8 P CA 0.805 63.640 63.100 -0.441 0.000 0.774 8 P CB 0.067 31.637 31.700 -0.216 0.000 0.999 9 Y N -4.217 116.002 120.300 -0.135 0.000 2.670 9 Y HA 0.580 5.130 4.550 -0.000 0.000 0.334 9 Y C -0.461 175.307 175.900 -0.220 0.000 1.185 9 Y CA -1.892 56.130 58.100 -0.129 0.000 1.053 9 Y CB 0.101 38.517 38.460 -0.072 0.000 1.298 9 Y HN -0.398 nan 8.280 nan 0.000 0.459 10 D N 0.174 120.595 120.400 0.034 0.000 2.357 10 D HA 0.035 4.675 4.640 -0.000 0.000 0.242 10 D C 0.494 176.788 176.300 -0.009 0.000 1.153 10 D CA 0.050 53.980 54.000 -0.118 0.000 0.918 10 D CB 0.465 41.229 40.800 -0.060 0.000 1.181 10 D HN 0.638 nan 8.370 nan 0.000 0.435 11 Y N 0.279 120.592 120.300 0.022 0.000 2.315 11 Y HA -0.010 4.539 4.550 -0.000 0.000 0.288 11 Y C 2.310 178.243 175.900 0.055 0.000 1.154 11 Y CA 1.203 59.321 58.100 0.030 0.000 1.229 11 Y CB -0.268 38.196 38.460 0.005 0.000 0.980 11 Y HN 0.477 nan 8.280 nan 0.000 0.540 12 G N -1.574 107.329 108.800 0.171 0.000 3.337 12 G HA2 0.284 4.244 3.960 -0.000 0.000 0.246 12 G HA3 0.284 4.244 3.960 -0.000 0.000 0.246 12 G C 1.582 176.517 174.900 0.057 0.000 1.131 12 G CA 0.393 45.557 45.100 0.107 0.000 0.773 12 G HN 0.361 nan 8.290 nan 0.000 0.544 13 A N 0.389 123.239 122.820 0.049 0.000 2.067 13 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 13 A C 1.907 179.442 177.584 -0.081 0.000 1.158 13 A CA 0.619 52.641 52.037 -0.025 0.000 0.661 13 A CB -0.136 18.838 19.000 -0.044 0.000 0.801 13 A HN 0.382 nan 8.150 nan 0.000 0.452 14 L N -0.032 121.153 121.223 -0.063 0.000 2.667 14 L HA 0.134 4.474 4.340 -0.000 0.000 0.232 14 L C -0.031 176.876 176.870 0.061 0.000 1.138 14 L CA -0.383 54.444 54.840 -0.022 0.000 0.921 14 L CB -0.181 41.853 42.059 -0.041 0.000 1.180 14 L HN 0.263 nan 8.230 nan 0.000 0.487 15 E N 2.279 122.487 120.200 0.014 0.000 2.415 15 E HA 0.032 4.382 4.350 -0.000 0.000 0.262 15 E C -1.482 175.018 176.600 -0.167 0.000 1.038 15 E CA -0.962 55.413 56.400 -0.042 0.000 0.921 15 E CB 0.764 30.447 29.700 -0.027 0.000 0.950 15 E HN 0.041 nan 8.360 nan 0.000 0.438 16 P HA 0.058 nan 4.420 nan 0.000 0.262 16 P C 0.553 177.747 177.300 -0.177 0.000 1.304 16 P CA 0.386 63.342 63.100 -0.240 0.000 0.859 16 P CB 0.291 31.855 31.700 -0.228 0.000 1.310 17 H N 0.590 119.728 119.070 0.113 0.000 2.363 17 H HA 0.150 4.706 4.556 -0.000 0.000 0.301 17 H C 0.956 176.456 175.328 0.286 0.000 1.074 17 H CA 0.923 57.080 56.048 0.182 0.000 1.354 17 H CB 0.241 30.065 29.762 0.104 0.000 1.397 17 H HN 0.222 nan 8.280 nan 0.000 0.516 18 I N 2.811 123.572 120.570 0.317 0.000 2.468 18 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 18 I C -0.212 176.015 176.117 0.185 0.000 1.039 18 I CA -1.037 60.449 61.300 0.310 0.000 1.074 18 I CB 1.730 39.933 38.000 0.339 0.000 1.228 18 I HN 0.093 nan 8.210 nan 0.000 0.436 19 N N 5.246 124.028 118.700 0.137 0.000 2.424 19 N HA 0.261 5.001 4.740 -0.000 0.000 0.257 19 N C 0.856 176.424 175.510 0.096 0.000 1.250 19 N CA -0.117 52.977 53.050 0.073 0.000 0.946 19 N CB 1.139 39.635 38.487 0.015 0.000 1.175 19 N HN 0.637 nan 8.380 nan 0.000 0.477 20 A N 0.199 123.065 122.820 0.078 0.000 1.969 20 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 20 A C 2.066 179.673 177.584 0.039 0.000 1.169 20 A CA 1.558 53.654 52.037 0.097 0.000 0.635 20 A CB -0.937 18.120 19.000 0.095 0.000 0.810 20 A HN 0.876 nan 8.150 nan 0.000 0.445 21 Q N -0.303 119.508 119.800 0.018 0.000 2.046 21 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 21 Q C 1.954 177.952 176.000 -0.004 0.000 0.975 21 Q CA 1.521 57.315 55.803 -0.015 0.000 0.836 21 Q CB -0.238 28.495 28.738 -0.009 0.000 0.896 21 Q HN 0.707 nan 8.270 nan 0.000 0.428 22 I N 0.393 120.991 120.570 0.047 0.000 2.118 22 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 22 I C 2.389 178.603 176.117 0.162 0.000 1.070 22 I CA 1.051 62.408 61.300 0.096 0.000 1.327 22 I CB -0.302 37.778 38.000 0.134 0.000 1.034 22 I HN 0.380 nan 8.210 nan 0.000 0.405 23 M N -0.191 119.513 119.600 0.173 0.000 2.086 23 M HA -0.258 4.221 4.480 -0.000 0.000 0.261 23 M C 2.326 178.593 176.300 -0.055 0.000 1.067 23 M CA 1.771 57.199 55.300 0.212 0.000 1.116 23 M CB -1.335 31.426 32.600 0.269 0.000 1.348 23 M HN 0.337 nan 8.290 nan 0.000 0.407 24 Q N 0.349 119.902 119.800 -0.412 0.000 2.084 24 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 24 Q C 2.117 177.881 176.000 -0.393 0.000 0.978 24 Q CA 1.201 56.383 55.803 -1.035 0.000 0.844 24 Q CB 0.015 28.221 28.738 -0.888 0.000 0.898 24 Q HN 0.479 nan 8.270 nan 0.000 0.426 25 L N -0.801 120.333 121.223 -0.149 0.000 2.056 25 L HA -0.188 4.151 4.340 -0.000 0.000 0.207 25 L C 2.497 179.421 176.870 0.090 0.000 1.078 25 L CA 1.494 56.312 54.840 -0.037 0.000 0.749 25 L CB -0.583 41.464 42.059 -0.020 0.000 0.901 25 L HN 0.419 nan 8.230 nan 0.000 0.433 26 H N -1.458 117.655 119.070 0.072 0.000 2.321 26 H HA -0.230 4.326 4.556 -0.001 0.000 0.300 26 H C 2.416 177.960 175.328 0.359 0.000 1.087 26 H CA 1.720 57.913 56.048 0.241 0.000 1.319 26 H CB 0.251 30.316 29.762 0.505 0.000 1.379 26 H HN 0.352 nan 8.280 nan 0.000 0.501 27 H N -0.377 118.821 119.070 0.213 0.000 2.329 27 H HA -0.072 4.484 4.556 -0.000 0.000 0.306 27 H C 2.432 177.813 175.328 0.088 0.000 1.062 27 H CA 1.577 57.689 56.048 0.106 0.000 1.364 27 H CB 0.100 29.755 29.762 -0.178 0.000 1.409 27 H HN 0.434 nan 8.280 nan 0.000 0.519 28 S N -0.186 115.526 115.700 0.020 0.000 2.489 28 S HA 0.033 4.502 4.470 -0.000 0.000 0.228 28 S C 1.610 176.159 174.600 -0.086 0.000 0.995 28 S CA 0.230 58.395 58.200 -0.059 0.000 0.934 28 S CB 0.290 63.506 63.200 0.026 0.000 0.771 28 S HN 0.211 nan 8.310 nan 0.000 0.522 29 K N 0.655 121.023 120.400 -0.054 0.000 2.267 29 K HA 0.272 4.592 4.320 -0.000 0.000 0.213 29 K C 1.999 178.517 176.600 -0.136 0.000 1.060 29 K CA 0.964 57.203 56.287 -0.081 0.000 0.935 29 K CB -1.249 31.219 32.500 -0.052 0.000 1.096 29 K HN 0.435 nan 8.250 nan 0.000 0.468 30 H N 0.790 119.746 119.070 -0.191 0.000 2.256 30 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 30 H C 2.227 177.291 175.328 -0.440 0.000 1.071 30 H CA 2.429 58.250 56.048 -0.378 0.000 1.280 30 H CB -0.093 29.450 29.762 -0.365 0.000 1.370 30 H HN 0.397 nan 8.280 nan 0.000 0.490 31 H N -0.699 118.259 119.070 -0.187 0.000 2.353 31 H HA -0.129 4.427 4.556 -0.001 0.000 0.300 31 H C 2.237 177.482 175.328 -0.138 0.000 1.090 31 H CA 0.718 56.705 56.048 -0.102 0.000 1.327 31 H CB -0.037 29.835 29.762 0.184 0.000 1.383 31 H HN 0.486 nan 8.280 nan 0.000 0.508 32 A N 1.258 123.987 122.820 -0.152 0.000 1.903 32 A HA -0.259 4.060 4.320 -0.000 0.000 0.219 32 A C 2.605 180.075 177.584 -0.190 0.000 1.191 32 A CA 1.925 53.830 52.037 -0.220 0.000 0.638 32 A CB -1.281 17.598 19.000 -0.201 0.000 0.823 32 A HN 0.633 nan 8.150 nan 0.000 0.451 33 A N -1.556 121.104 122.820 -0.266 0.000 1.933 33 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 33 A C 2.079 179.543 177.584 -0.200 0.000 1.175 33 A CA 1.699 53.569 52.037 -0.278 0.000 0.628 33 A CB -0.774 17.979 19.000 -0.411 0.000 0.814 33 A HN 0.589 nan 8.150 nan 0.000 0.444 34 Y N -0.164 120.048 120.300 -0.147 0.000 2.242 34 Y HA -0.123 4.427 4.550 -0.001 0.000 0.291 34 Y C 2.628 178.472 175.900 -0.094 0.000 1.137 34 Y CA 0.753 58.783 58.100 -0.117 0.000 1.181 34 Y CB -1.020 37.379 38.460 -0.101 0.000 0.989 34 Y HN 0.087 nan 8.280 nan 0.000 0.527 35 V N 0.588 120.517 119.914 0.024 0.000 2.255 35 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 35 V C 2.324 178.361 176.094 -0.095 0.000 1.051 35 V CA 2.268 64.468 62.300 -0.166 0.000 1.018 35 V CB -0.748 30.918 31.823 -0.263 0.000 0.641 35 V HN 0.530 nan 8.190 nan 0.000 0.445 36 N N 0.273 118.932 118.700 -0.068 0.000 2.120 36 N HA -0.187 4.552 4.740 -0.000 0.000 0.188 36 N C 1.665 177.173 175.510 -0.002 0.000 1.024 36 N CA 1.771 54.799 53.050 -0.037 0.000 0.852 36 N CB -0.135 38.327 38.487 -0.042 0.000 1.003 36 N HN 0.647 nan 8.380 nan 0.000 0.424 37 N N 0.538 119.248 118.700 0.016 0.000 2.244 37 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 37 N C 1.766 177.312 175.510 0.060 0.000 1.016 37 N CA 0.332 53.415 53.050 0.055 0.000 0.866 37 N CB -0.015 38.530 38.487 0.097 0.000 0.980 37 N HN 0.157 nan 8.380 nan 0.000 0.430 38 L N 1.725 122.967 121.223 0.032 0.000 1.994 38 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 38 L C 1.608 178.505 176.870 0.044 0.000 1.071 38 L CA 1.755 56.596 54.840 0.003 0.000 0.745 38 L CB -0.766 41.228 42.059 -0.108 0.000 0.892 38 L HN 0.116 nan 8.230 nan 0.000 0.431 39 N N -0.357 118.376 118.700 0.055 0.000 2.069 39 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 39 N C 1.907 177.459 175.510 0.071 0.000 1.031 39 N CA 1.836 54.942 53.050 0.094 0.000 0.852 39 N CB -0.558 37.967 38.487 0.062 0.000 1.018 39 N HN 0.311 nan 8.380 nan 0.000 0.423 40 V N 1.121 121.067 119.914 0.054 0.000 2.343 40 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 40 V C 2.226 178.363 176.094 0.072 0.000 1.051 40 V CA 1.766 64.098 62.300 0.053 0.000 1.036 40 V CB -0.921 30.927 31.823 0.042 0.000 0.654 40 V HN 0.352 nan 8.190 nan 0.000 0.451 41 T N -0.563 114.040 114.554 0.083 0.000 2.746 41 T HA -0.213 4.136 4.350 -0.000 0.000 0.267 41 T C 1.819 176.600 174.700 0.135 0.000 1.039 41 T CA 1.643 63.808 62.100 0.108 0.000 1.142 41 T CB -0.256 68.678 68.868 0.109 0.000 0.866 41 T HN 0.570 nan 8.240 nan 0.000 0.444 42 E N 0.759 121.028 120.200 0.115 0.000 2.118 42 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 42 E C 2.305 178.985 176.600 0.134 0.000 0.992 42 E CA 1.096 57.570 56.400 0.123 0.000 0.804 42 E CB -0.079 29.691 29.700 0.118 0.000 0.741 42 E HN 0.608 nan 8.360 nan 0.000 0.458 43 E N 0.443 120.704 120.200 0.102 0.000 2.152 43 E HA -0.118 4.231 4.350 -0.000 0.000 0.192 43 E C 1.912 178.563 176.600 0.084 0.000 0.983 43 E CA 0.600 57.049 56.400 0.081 0.000 0.818 43 E CB 0.107 29.841 29.700 0.055 0.000 0.758 43 E HN 0.129 nan 8.360 nan 0.000 0.467 44 K N -0.016 120.439 120.400 0.092 0.000 2.097 44 K HA -0.156 4.163 4.320 -0.000 0.000 0.205 44 K C 1.907 178.557 176.600 0.084 0.000 1.050 44 K CA 0.952 57.282 56.287 0.072 0.000 0.938 44 K CB -0.132 32.407 32.500 0.065 0.000 0.718 44 K HN 0.126 nan 8.250 nan 0.000 0.442 45 Y N 1.787 122.105 120.300 0.029 0.000 2.242 45 Y HA -0.230 4.320 4.550 0.001 0.000 0.291 45 Y C 2.555 178.469 175.900 0.023 0.000 1.137 45 Y CA 1.461 59.577 58.100 0.028 0.000 1.181 45 Y CB 0.011 38.490 38.460 0.033 0.000 0.989 45 Y HN 0.040 nan 8.280 nan 0.000 0.527 46 Q N 0.745 120.667 119.800 0.202 0.000 2.124 46 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 46 Q C 1.814 177.849 176.000 0.059 0.000 0.977 46 Q CA 2.137 58.019 55.803 0.131 0.000 0.850 46 Q CB -0.157 28.638 28.738 0.095 0.000 0.901 46 Q HN 0.591 nan 8.270 nan 0.000 0.429 47 E N -0.453 119.767 120.200 0.033 0.000 2.047 47 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 47 E C 1.943 178.522 176.600 -0.034 0.000 0.987 47 E CA 0.919 57.320 56.400 0.002 0.000 0.799 47 E CB -0.272 29.429 29.700 0.001 0.000 0.752 47 E HN 0.475 nan 8.360 nan 0.000 0.449 48 A N 1.392 124.160 122.820 -0.088 0.000 1.902 48 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 48 A C 2.157 179.655 177.584 -0.143 0.000 1.181 48 A CA 1.001 52.943 52.037 -0.158 0.000 0.623 48 A CB -0.482 18.331 19.000 -0.312 0.000 0.818 48 A HN 0.139 nan 8.150 nan 0.000 0.443 49 L N -0.262 120.894 121.223 -0.113 0.000 1.994 49 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 49 L C 2.866 179.735 176.870 -0.001 0.000 1.071 49 L CA 2.120 56.949 54.840 -0.019 0.000 0.745 49 L CB -1.191 40.933 42.059 0.109 0.000 0.892 49 L HN 0.388 nan 8.230 nan 0.000 0.431 50 A N -0.977 121.847 122.820 0.006 0.000 1.978 50 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 50 A C 2.093 179.674 177.584 -0.004 0.000 1.170 50 A CA 1.727 53.769 52.037 0.008 0.000 0.636 50 A CB -0.445 18.562 19.000 0.011 0.000 0.810 50 A HN 0.518 nan 8.150 nan 0.000 0.448 51 K N -1.084 119.305 120.400 -0.018 0.000 2.404 51 K HA 0.247 4.567 4.320 -0.000 0.000 0.194 51 K C 0.918 177.504 176.600 -0.022 0.000 1.023 51 K CA 0.370 56.645 56.287 -0.019 0.000 1.094 51 K CB -0.038 32.447 32.500 -0.025 0.000 0.841 51 K HN 0.560 nan 8.250 nan 0.000 0.523 52 G N 3.166 111.952 108.800 -0.024 0.000 2.341 52 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.292 52 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.292 52 G C -0.451 174.427 174.900 -0.037 0.000 1.021 52 G CA 0.516 45.602 45.100 -0.024 0.000 0.905 52 G HN 0.406 nan 8.290 nan 0.000 0.508 53 D N 0.086 120.449 120.400 -0.061 0.000 2.453 53 D HA 0.381 5.021 4.640 -0.000 0.000 0.223 53 D C 1.562 177.809 176.300 -0.089 0.000 1.183 53 D CA -0.198 53.763 54.000 -0.066 0.000 0.933 53 D CB 0.800 41.558 40.800 -0.069 0.000 1.038 53 D HN 0.032 nan 8.370 nan 0.000 0.513 54 V N 3.193 123.072 119.914 -0.058 0.000 2.453 54 V HA -0.178 3.941 4.120 -0.000 0.000 0.247 54 V C 2.485 178.550 176.094 -0.048 0.000 1.048 54 V CA 1.521 63.792 62.300 -0.049 0.000 1.049 54 V CB -0.635 31.178 31.823 -0.018 0.000 0.672 54 V HN 0.517 nan 8.190 nan 0.000 0.457 55 T N 0.632 115.163 114.554 -0.038 0.000 2.720 55 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 55 T C 2.057 176.732 174.700 -0.043 0.000 1.037 55 T CA 1.819 63.902 62.100 -0.029 0.000 1.144 55 T CB -0.374 68.482 68.868 -0.021 0.000 0.864 55 T HN 0.577 nan 8.240 nan 0.000 0.444 56 A N 1.057 123.835 122.820 -0.070 0.000 1.930 56 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 56 A C 2.257 179.755 177.584 -0.143 0.000 1.175 56 A CA 1.363 53.347 52.037 -0.088 0.000 0.627 56 A CB -0.559 18.383 19.000 -0.098 0.000 0.815 56 A HN 0.549 nan 8.150 nan 0.000 0.443 57 Q N -0.482 119.176 119.800 -0.237 0.000 2.061 57 Q HA -0.144 4.195 4.340 -0.000 0.000 0.204 57 Q C 2.001 177.987 176.000 -0.023 0.000 0.984 57 Q CA 1.696 57.276 55.803 -0.372 0.000 0.846 57 Q CB -0.342 28.170 28.738 -0.377 0.000 0.902 57 Q HN 0.745 nan 8.270 nan 0.000 0.421 58 I N 0.412 120.985 120.570 0.005 0.000 2.315 58 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 58 I C 2.316 178.464 176.117 0.051 0.000 1.117 58 I CA 0.784 62.116 61.300 0.053 0.000 1.404 58 I CB -0.304 37.716 38.000 0.034 0.000 1.071 58 I HN 0.138 nan 8.210 nan 0.000 0.419 59 A N 0.573 123.408 122.820 0.024 0.000 2.067 59 A HA -0.074 4.245 4.320 -0.000 0.000 0.219 59 A C 2.184 179.799 177.584 0.052 0.000 1.158 59 A CA 1.176 53.230 52.037 0.028 0.000 0.661 59 A CB -0.604 18.401 19.000 0.009 0.000 0.801 59 A HN 0.422 nan 8.150 nan 0.000 0.452 60 L N -1.045 120.222 121.223 0.074 0.000 2.492 60 L HA -0.070 4.270 4.340 -0.000 0.000 0.223 60 L C 2.520 179.488 176.870 0.162 0.000 1.132 60 L CA 0.322 55.237 54.840 0.126 0.000 0.850 60 L CB -0.307 41.855 42.059 0.172 0.000 0.966 60 L HN 0.452 nan 8.230 nan 0.000 0.454 61 Q N 0.312 120.203 119.800 0.153 0.000 2.084 61 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 61 Q C -0.397 175.669 176.000 0.111 0.000 0.978 61 Q CA 1.614 57.499 55.803 0.136 0.000 0.844 61 Q CB -0.889 27.918 28.738 0.114 0.000 0.898 61 Q HN 0.430 nan 8.270 nan 0.000 0.426 62 P HA -0.162 nan 4.420 nan 0.000 0.215 62 P C 0.814 178.204 177.300 0.151 0.000 1.153 62 P CA 1.837 64.997 63.100 0.100 0.000 0.853 62 P CB -0.084 31.649 31.700 0.056 0.000 0.788 63 A N -0.296 122.612 122.820 0.146 0.000 1.930 63 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 63 A C 2.147 179.839 177.584 0.181 0.000 1.175 63 A CA 1.106 53.258 52.037 0.192 0.000 0.627 63 A CB -1.587 17.504 19.000 0.152 0.000 0.815 63 A HN 0.121 nan 8.150 nan 0.000 0.443 64 L N -0.102 121.200 121.223 0.133 0.000 2.056 64 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 64 L C 2.285 179.191 176.870 0.060 0.000 1.078 64 L CA 2.619 57.505 54.840 0.078 0.000 0.749 64 L CB -0.832 41.256 42.059 0.047 0.000 0.901 64 L HN 0.557 nan 8.230 nan 0.000 0.433 65 K N -1.116 119.337 120.400 0.088 0.000 2.057 65 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 65 K C 2.176 178.839 176.600 0.104 0.000 1.050 65 K CA 1.427 57.758 56.287 0.073 0.000 0.935 65 K CB -0.324 32.229 32.500 0.089 0.000 0.715 65 K HN 0.170 nan 8.250 nan 0.000 0.439 66 F N 2.234 122.197 119.950 0.021 0.000 2.084 66 F HA -0.141 4.386 4.527 -0.000 0.000 0.296 66 F C 1.832 177.570 175.800 -0.103 0.000 1.111 66 F CA 1.636 59.650 58.000 0.025 0.000 1.224 66 F CB -0.300 38.770 39.000 0.118 0.000 0.991 66 F HN 0.125 nan 8.300 nan 0.000 0.471 67 N N 0.065 118.753 118.700 -0.019 0.000 2.290 67 N HA -0.043 4.697 4.740 -0.000 0.000 0.179 67 N C 2.112 177.533 175.510 -0.149 0.000 1.016 67 N CA 1.096 54.080 53.050 -0.111 0.000 0.871 67 N CB -0.866 37.692 38.487 0.119 0.000 0.987 67 N HN 0.429 nan 8.380 nan 0.000 0.431 68 G N 0.943 109.689 108.800 -0.089 0.000 2.459 68 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 68 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 68 G C 1.586 176.399 174.900 -0.145 0.000 1.183 68 G CA 1.181 46.221 45.100 -0.101 0.000 0.776 68 G HN 0.386 nan 8.290 nan 0.000 0.552 69 G N 0.826 109.516 108.800 -0.183 0.000 2.446 69 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 69 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 69 G C 1.814 176.502 174.900 -0.353 0.000 1.168 69 G CA 1.425 46.384 45.100 -0.235 0.000 0.771 69 G HN 0.630 nan 8.290 nan 0.000 0.551 70 G N -0.078 108.383 108.800 -0.565 0.000 2.442 70 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.219 70 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.219 70 G C 1.631 176.399 174.900 -0.220 0.000 1.141 70 G CA 1.484 46.137 45.100 -0.744 0.000 0.763 70 G HN 0.565 nan 8.290 nan 0.000 0.554 71 H N 0.745 119.685 119.070 -0.216 0.000 2.326 71 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 71 H C 2.494 177.775 175.328 -0.078 0.000 1.081 71 H CA 1.380 57.435 56.048 0.012 0.000 1.334 71 H CB -0.289 29.495 29.762 0.037 0.000 1.385 71 H HN 0.336 nan 8.280 nan 0.000 0.504 72 I N 0.305 120.708 120.570 -0.279 0.000 2.142 72 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 72 I C 2.074 177.971 176.117 -0.366 0.000 1.078 72 I CA 1.384 62.477 61.300 -0.345 0.000 1.343 72 I CB -0.324 37.505 38.000 -0.285 0.000 1.046 72 I HN 0.309 nan 8.210 nan 0.000 0.405 73 N N 0.234 118.650 118.700 -0.473 0.000 2.084 73 N HA -0.198 4.541 4.740 -0.000 0.000 0.190 73 N C 1.865 176.938 175.510 -0.728 0.000 1.030 73 N CA 1.656 54.253 53.050 -0.756 0.000 0.849 73 N CB -0.710 36.928 38.487 -1.415 0.000 1.012 73 N HN 0.476 nan 8.380 nan 0.000 0.423 74 H N 0.051 118.783 119.070 -0.563 0.000 2.395 74 H HA 0.159 4.715 4.556 -0.000 0.000 0.299 74 H C 2.156 177.048 175.328 -0.727 0.000 1.070 74 H CA 1.278 56.898 56.048 -0.713 0.000 1.356 74 H CB -0.042 29.215 29.762 -0.842 0.000 1.401 74 H HN 0.104 nan 8.280 nan 0.000 0.524 75 S N 0.123 115.664 115.700 -0.265 0.000 2.359 75 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 75 S C 2.182 176.769 174.600 -0.021 0.000 1.035 75 S CA 1.311 59.524 58.200 0.023 0.000 1.018 75 S CB -0.217 62.958 63.200 -0.041 0.000 0.876 75 S HN 0.296 nan 8.310 nan 0.000 0.448 76 I N 0.334 120.856 120.570 -0.080 0.000 2.202 76 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 76 I C 2.145 178.306 176.117 0.073 0.000 1.091 76 I CA 1.074 62.394 61.300 0.033 0.000 1.368 76 I CB -0.366 37.695 38.000 0.102 0.000 1.058 76 I HN 0.191 nan 8.210 nan 0.000 0.410 77 F N 1.170 120.984 119.950 -0.227 0.000 2.091 77 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 77 F C 2.069 177.842 175.800 -0.045 0.000 1.103 77 F CA 1.450 59.327 58.000 -0.206 0.000 1.228 77 F CB -0.787 37.991 39.000 -0.370 0.000 0.984 77 F HN 0.068 nan 8.300 nan 0.000 0.477 78 W N 0.026 121.418 121.300 0.154 0.000 2.374 78 W HA -0.172 4.488 4.660 -0.001 0.000 0.288 78 W C 2.615 179.167 176.519 0.054 0.000 1.218 78 W CA 1.182 58.556 57.345 0.048 0.000 1.245 78 W CB -1.192 28.307 29.460 0.065 0.000 1.126 78 W HN 0.089 nan 8.180 nan 0.000 0.545 79 T N -2.703 111.999 114.554 0.247 0.000 3.035 79 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 79 T C 1.115 175.880 174.700 0.108 0.000 1.109 79 T CA 1.208 63.410 62.100 0.170 0.000 1.119 79 T CB -0.705 68.242 68.868 0.131 0.000 0.900 79 T HN 0.268 nan 8.240 nan 0.000 0.503 80 N N 0.368 119.098 118.700 0.050 0.000 2.461 80 N HA 0.255 4.995 4.740 -0.000 0.000 0.188 80 N C -0.244 175.189 175.510 -0.129 0.000 1.134 80 N CA 0.006 53.031 53.050 -0.042 0.000 0.878 80 N CB -0.000 38.467 38.487 -0.033 0.000 0.972 80 N HN 0.422 nan 8.380 nan 0.000 0.456 81 L N -0.795 120.389 121.223 -0.065 0.000 2.323 81 L HA 0.582 4.921 4.340 -0.000 0.000 0.265 81 L C -0.291 176.552 176.870 -0.045 0.000 1.012 81 L CA -0.715 54.053 54.840 -0.121 0.000 0.820 81 L CB 2.090 44.039 42.059 -0.184 0.000 1.334 81 L HN -0.237 nan 8.230 nan 0.000 0.427 82 S N -0.139 115.457 115.700 -0.173 0.000 2.543 82 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 82 S C -2.363 172.120 174.600 -0.195 0.000 1.149 82 S CA -0.790 57.315 58.200 -0.158 0.000 0.866 82 S CB 1.979 65.176 63.200 -0.005 0.000 1.111 82 S HN 0.410 nan 8.310 nan 0.000 0.457 83 P HA 0.008 nan 4.420 nan 0.000 0.223 83 P C 0.352 177.641 177.300 -0.018 0.000 1.151 83 P CA 0.880 63.921 63.100 -0.099 0.000 0.787 83 P CB -0.039 31.616 31.700 -0.074 0.000 0.788 84 N N -0.159 118.540 118.700 -0.002 0.000 2.314 84 N HA 0.085 4.824 4.740 -0.000 0.000 0.200 84 N C 1.206 176.742 175.510 0.043 0.000 1.135 84 N CA 0.249 53.316 53.050 0.029 0.000 0.835 84 N CB 0.090 38.601 38.487 0.040 0.000 0.989 84 N HN 0.164 nan 8.380 nan 0.000 0.478 85 G N -0.889 107.925 108.800 0.024 0.000 2.574 85 G HA2 0.584 4.544 3.960 -0.000 0.000 0.248 85 G HA3 0.584 4.544 3.960 -0.000 0.000 0.248 85 G C 0.421 175.378 174.900 0.095 0.000 1.422 85 G CA 0.133 45.263 45.100 0.050 0.000 1.051 85 G HN 0.345 nan 8.290 nan 0.000 0.560 86 G N -2.599 106.298 108.800 0.162 0.000 2.660 86 G HA2 0.473 4.433 3.960 -0.000 0.000 0.247 86 G HA3 0.473 4.433 3.960 -0.000 0.000 0.247 86 G C 0.950 176.052 174.900 0.337 0.000 1.328 86 G CA 0.481 45.723 45.100 0.236 0.000 0.884 86 G HN 2.728 nan 8.290 nan 0.000 0.531 87 G N -0.911 108.028 108.800 0.233 0.000 2.552 87 G HA2 0.127 4.087 3.960 -0.000 0.000 0.265 87 G HA3 0.127 4.087 3.960 -0.000 0.000 0.265 87 G C -0.061 174.789 174.900 -0.084 0.000 1.234 87 G CA 1.186 46.334 45.100 0.080 0.000 0.944 87 G HN 1.668 nan 8.290 nan 0.000 0.568 88 E N 1.126 121.061 120.200 -0.441 0.000 2.312 88 E HA 0.527 4.877 4.350 -0.000 0.000 0.267 88 E C -2.400 173.636 176.600 -0.940 0.000 0.894 88 E CA -1.690 54.044 56.400 -1.110 0.000 0.773 88 E CB 2.627 31.644 29.700 -1.138 0.000 1.241 88 E HN 0.467 nan 8.360 nan 0.000 0.432 89 P HA 0.156 nan 4.420 nan 0.000 0.274 89 P C -0.808 176.241 177.300 -0.418 0.000 1.256 89 P CA -0.237 62.492 63.100 -0.617 0.000 0.795 89 P CB 1.162 32.494 31.700 -0.613 0.000 1.038 90 K N -0.855 119.414 120.400 -0.219 0.000 2.279 90 K HA 0.613 4.933 4.320 -0.000 0.000 0.238 90 K C 0.469 177.005 176.600 -0.107 0.000 1.084 90 K CA -0.495 55.696 56.287 -0.161 0.000 0.885 90 K CB 0.640 33.078 32.500 -0.102 0.000 1.319 90 K HN 0.754 nan 8.250 nan 0.000 0.494 91 G N 0.952 109.709 108.800 -0.071 0.000 2.575 91 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 91 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 91 G C 0.645 175.531 174.900 -0.023 0.000 1.264 91 G CA 0.551 45.634 45.100 -0.027 0.000 0.935 91 G HN 0.735 nan 8.290 nan 0.000 0.568 92 E N -0.568 119.658 120.200 0.043 0.000 2.118 92 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 92 E C 2.640 179.230 176.600 -0.017 0.000 0.992 92 E CA 1.430 57.891 56.400 0.102 0.000 0.804 92 E CB -0.109 29.739 29.700 0.247 0.000 0.741 92 E HN 0.400 nan 8.360 nan 0.000 0.458 93 L N 0.943 122.073 121.223 -0.154 0.000 2.056 93 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 93 L C 2.179 178.838 176.870 -0.353 0.000 1.078 93 L CA 1.322 55.822 54.840 -0.566 0.000 0.749 93 L CB -0.460 41.362 42.059 -0.395 0.000 0.901 93 L HN 0.115 nan 8.230 nan 0.000 0.433 94 L N -0.584 120.495 121.223 -0.239 0.000 2.093 94 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 94 L C 2.341 179.131 176.870 -0.134 0.000 1.085 94 L CA 1.588 56.296 54.840 -0.219 0.000 0.755 94 L CB -0.685 41.230 42.059 -0.241 0.000 0.904 94 L HN 0.257 nan 8.230 nan 0.000 0.435 95 E N 0.033 120.175 120.200 -0.096 0.000 2.150 95 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 95 E C 2.222 178.798 176.600 -0.039 0.000 0.985 95 E CA 1.121 57.492 56.400 -0.048 0.000 0.814 95 E CB -0.417 29.273 29.700 -0.017 0.000 0.752 95 E HN 0.638 nan 8.360 nan 0.000 0.466 96 A N 0.991 123.773 122.820 -0.062 0.000 1.898 96 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 96 A C 2.321 179.865 177.584 -0.068 0.000 1.181 96 A CA 0.860 52.877 52.037 -0.034 0.000 0.620 96 A CB -0.568 18.416 19.000 -0.027 0.000 0.819 96 A HN 0.174 nan 8.150 nan 0.000 0.442 97 I N -0.530 119.996 120.570 -0.072 0.000 2.286 97 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 97 I C 2.470 178.642 176.117 0.090 0.000 1.115 97 I CA 1.620 62.955 61.300 0.058 0.000 1.392 97 I CB -0.173 37.788 38.000 -0.064 0.000 1.065 97 I HN 0.302 nan 8.210 nan 0.000 0.418 98 K N 0.563 120.976 120.400 0.021 0.000 2.025 98 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 98 K C 2.183 178.774 176.600 -0.015 0.000 1.049 98 K CA 1.512 57.814 56.287 0.025 0.000 0.933 98 K CB -0.246 32.256 32.500 0.004 0.000 0.714 98 K HN 0.350 nan 8.250 nan 0.000 0.438 99 R N 0.977 121.449 120.500 -0.047 0.000 2.081 99 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 99 R C 1.047 177.252 176.300 -0.158 0.000 1.131 99 R CA 2.055 58.112 56.100 -0.072 0.000 0.960 99 R CB -0.238 30.033 30.300 -0.048 0.000 0.856 99 R HN 0.056 nan 8.270 nan 0.000 0.436 100 D N -0.576 119.651 120.400 -0.290 0.000 2.240 100 D HA 0.000 4.640 4.640 -0.000 0.000 0.206 100 D C 0.873 176.706 176.300 -0.778 0.000 0.963 100 D CA 0.960 54.583 54.000 -0.628 0.000 0.863 100 D CB 0.170 40.424 40.800 -0.910 0.000 0.973 100 D HN 0.298 nan 8.370 nan 0.000 0.501 101 F N -1.259 118.693 119.950 0.003 0.000 2.746 101 F HA 0.359 4.886 4.527 -0.000 0.000 0.320 101 F C 1.868 177.679 175.800 0.018 0.000 1.097 101 F CA 0.183 58.203 58.000 0.032 0.000 1.195 101 F CB 0.970 40.039 39.000 0.115 0.000 1.056 101 F HN 0.030 nan 8.300 nan 0.000 0.562 102 G N 0.530 109.400 108.800 0.117 0.000 2.420 102 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 102 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 102 G C 0.330 175.274 174.900 0.074 0.000 1.117 102 G CA 0.207 45.347 45.100 0.068 0.000 0.657 102 G HN 0.806 nan 8.290 nan 0.000 0.512 103 S N -1.457 114.313 115.700 0.116 0.000 2.611 103 S HA 0.635 5.104 4.470 -0.000 0.000 0.268 103 S C 0.283 174.979 174.600 0.160 0.000 1.156 103 S CA 0.362 58.626 58.200 0.107 0.000 0.817 103 S CB 1.038 64.277 63.200 0.065 0.000 1.122 103 S HN 1.211 nan 8.310 nan 0.000 0.466 104 F N 1.662 121.607 119.950 -0.009 0.000 2.134 104 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 104 F C 1.708 177.507 175.800 -0.001 0.000 1.097 104 F CA 2.153 60.148 58.000 -0.009 0.000 1.264 104 F CB -0.416 38.508 39.000 -0.126 0.000 1.001 104 F HN 0.673 nan 8.300 nan 0.000 0.479 105 D N 0.242 120.604 120.400 -0.063 0.000 2.178 105 D HA -0.146 4.493 4.640 -0.000 0.000 0.201 105 D C 2.153 178.306 176.300 -0.245 0.000 0.980 105 D CA 1.221 55.090 54.000 -0.219 0.000 0.842 105 D CB -0.242 40.502 40.800 -0.093 0.000 0.948 105 D HN 0.356 nan 8.370 nan 0.000 0.472 106 K N -0.148 120.185 120.400 -0.111 0.000 2.103 106 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 106 K C 2.019 178.533 176.600 -0.143 0.000 1.052 106 K CA 0.455 56.693 56.287 -0.081 0.000 0.945 106 K CB -0.248 32.266 32.500 0.024 0.000 0.722 106 K HN 0.107 nan 8.250 nan 0.000 0.443 107 F N 2.588 122.372 119.950 -0.277 0.000 2.126 107 F HA -0.222 4.304 4.527 -0.000 0.000 0.299 107 F C 1.702 177.194 175.800 -0.513 0.000 1.096 107 F CA 1.602 59.307 58.000 -0.490 0.000 1.255 107 F CB -0.065 38.673 39.000 -0.437 0.000 0.997 107 F HN -0.184 nan 8.300 nan 0.000 0.479 108 K N 0.274 120.058 120.400 -1.027 0.000 2.057 108 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 108 K C 2.027 178.243 176.600 -0.641 0.000 1.049 108 K CA 1.872 57.436 56.287 -1.204 0.000 0.931 108 K CB -0.291 31.372 32.500 -1.394 0.000 0.714 108 K HN 0.421 nan 8.250 nan 0.000 0.440 109 E N 0.701 120.630 120.200 -0.451 0.000 2.085 109 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 109 E C 1.849 178.304 176.600 -0.241 0.000 0.994 109 E CA 1.360 57.600 56.400 -0.267 0.000 0.801 109 E CB 0.065 29.651 29.700 -0.189 0.000 0.743 109 E HN 0.235 nan 8.360 nan 0.000 0.453 110 K N 0.250 120.468 120.400 -0.302 0.000 2.062 110 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 110 K C 2.108 178.551 176.600 -0.261 0.000 1.051 110 K CA 0.576 56.719 56.287 -0.239 0.000 0.941 110 K CB -0.060 32.309 32.500 -0.220 0.000 0.719 110 K HN 0.009 nan 8.250 nan 0.000 0.440 111 L N 1.287 122.260 121.223 -0.417 0.000 2.109 111 L HA -0.098 4.241 4.340 -0.000 0.000 0.207 111 L C 1.881 178.659 176.870 -0.154 0.000 1.086 111 L CA 1.847 56.523 54.840 -0.273 0.000 0.760 111 L CB -0.643 41.196 42.059 -0.368 0.000 0.910 111 L HN 0.095 nan 8.230 nan 0.000 0.437 112 T N 0.037 114.525 114.554 -0.110 0.000 2.665 112 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 112 T C 1.913 176.553 174.700 -0.099 0.000 1.035 112 T CA 1.628 63.686 62.100 -0.071 0.000 1.151 112 T CB -0.593 68.261 68.868 -0.023 0.000 0.862 112 T HN 0.529 nan 8.240 nan 0.000 0.438 113 A N 1.361 124.121 122.820 -0.100 0.000 1.902 113 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 113 A C 2.646 180.194 177.584 -0.060 0.000 1.181 113 A CA 1.924 53.916 52.037 -0.074 0.000 0.623 113 A CB -1.107 17.854 19.000 -0.065 0.000 0.818 113 A HN 0.525 nan 8.150 nan 0.000 0.443 114 A N -0.698 122.086 122.820 -0.060 0.000 1.933 114 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 114 A C 2.431 179.992 177.584 -0.039 0.000 1.175 114 A CA 2.055 54.076 52.037 -0.027 0.000 0.628 114 A CB -0.714 18.285 19.000 -0.003 0.000 0.814 114 A HN 0.456 nan 8.150 nan 0.000 0.444 115 S N -0.653 114.998 115.700 -0.081 0.000 2.371 115 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 115 S C 1.795 176.331 174.600 -0.107 0.000 1.029 115 S CA 1.197 59.329 58.200 -0.114 0.000 0.978 115 S CB -0.275 62.813 63.200 -0.188 0.000 0.833 115 S HN 0.304 nan 8.310 nan 0.000 0.466 116 V N 1.696 121.548 119.914 -0.103 0.000 2.626 116 V HA -0.065 4.055 4.120 -0.000 0.000 0.252 116 V C 2.406 178.464 176.094 -0.059 0.000 1.067 116 V CA 1.707 63.952 62.300 -0.092 0.000 1.081 116 V CB -1.087 30.683 31.823 -0.088 0.000 0.686 116 V HN 0.592 nan 8.190 nan 0.000 0.468 117 G N -0.449 108.323 108.800 -0.046 0.000 2.572 117 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.216 117 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.216 117 G C 0.721 175.609 174.900 -0.020 0.000 1.133 117 G CA 0.108 45.192 45.100 -0.027 0.000 0.791 117 G HN 0.373 nan 8.290 nan 0.000 0.538 118 V N 1.445 121.344 119.914 -0.026 0.000 2.493 118 V HA 0.039 4.159 4.120 -0.000 0.000 0.292 118 V C 0.072 176.145 176.094 -0.036 0.000 1.016 118 V CA 0.451 62.737 62.300 -0.023 0.000 1.097 118 V CB 0.609 32.413 31.823 -0.032 0.000 0.947 118 V HN 0.399 nan 8.190 nan 0.000 0.479 119 Q N 4.061 123.841 119.800 -0.033 0.000 2.331 119 Q HA 0.587 4.927 4.340 -0.000 0.000 0.257 119 Q C 0.790 176.748 176.000 -0.070 0.000 0.957 119 Q CA 0.428 56.206 55.803 -0.041 0.000 0.923 119 Q CB 1.648 30.370 28.738 -0.027 0.000 1.212 119 Q HN 1.085 nan 8.270 nan 0.000 0.443 120 G N 1.976 110.719 108.800 -0.096 0.000 2.484 120 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 120 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 120 G C -0.569 174.172 174.900 -0.264 0.000 1.250 120 G CA -0.587 44.415 45.100 -0.164 0.000 0.926 120 G HN 0.534 nan 8.290 nan 0.000 0.581 121 S N 0.478 115.909 115.700 -0.448 0.000 2.585 121 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 121 S C 0.701 175.003 174.600 -0.496 0.000 1.241 121 S CA 0.850 58.537 58.200 -0.855 0.000 1.041 121 S CB 1.201 63.330 63.200 -1.785 0.000 0.987 121 S HN 2.282 nan 8.310 nan 0.000 0.512 122 G N 0.601 109.189 108.800 -0.353 0.000 2.323 122 G HA2 0.417 4.376 3.960 -0.000 0.000 0.291 122 G HA3 0.417 4.376 3.960 -0.000 0.000 0.291 122 G C -2.654 172.300 174.900 0.089 0.000 1.278 122 G CA -0.912 44.278 45.100 0.151 0.000 0.860 122 G HN 0.550 nan 8.290 nan 0.000 0.504 123 W N -0.322 121.022 121.300 0.074 0.000 2.998 123 W HA 0.631 5.290 4.660 -0.001 0.000 0.335 123 W C 0.307 176.728 176.519 -0.164 0.000 1.110 123 W CA -0.141 57.135 57.345 -0.114 0.000 1.230 123 W CB 2.486 31.886 29.460 -0.100 0.000 1.405 123 W HN 0.913 nan 8.180 nan 0.000 0.493 124 G N 1.400 110.121 108.800 -0.132 0.000 2.348 124 G HA2 0.566 4.526 3.960 -0.000 0.000 0.312 124 G HA3 0.566 4.526 3.960 -0.000 0.000 0.312 124 G C -1.905 172.851 174.900 -0.240 0.000 1.126 124 G CA -0.389 44.649 45.100 -0.102 0.000 0.865 124 G HN 0.461 nan 8.290 nan 0.000 0.474 125 W N 1.259 122.632 121.300 0.122 0.000 2.819 125 W HA 0.493 5.153 4.660 -0.001 0.000 0.337 125 W C -0.600 176.019 176.519 0.168 0.000 1.077 125 W CA -0.960 56.468 57.345 0.138 0.000 1.226 125 W CB 2.316 31.844 29.460 0.113 0.000 1.419 125 W HN 0.416 nan 8.180 nan 0.000 0.502 126 L N 3.446 124.967 121.223 0.495 0.000 2.265 126 L HA 0.839 5.179 4.340 -0.000 0.000 0.288 126 L C 0.101 177.254 176.870 0.473 0.000 1.058 126 L CA 0.235 55.369 54.840 0.490 0.000 0.809 126 L CB 0.087 42.471 42.059 0.542 0.000 1.179 126 L HN 0.473 nan 8.230 nan 0.000 0.429 127 G N 3.365 112.406 108.800 0.402 0.000 2.788 127 G HA2 0.498 4.457 3.960 -0.000 0.000 0.293 127 G HA3 0.498 4.457 3.960 -0.000 0.000 0.293 127 G C -1.808 173.323 174.900 0.385 0.000 1.305 127 G CA -0.544 44.751 45.100 0.324 0.000 1.005 127 G HN 0.430 nan 8.290 nan 0.000 0.496 128 F N 0.481 120.537 119.950 0.177 0.000 2.467 128 F HA 0.472 4.999 4.527 -0.001 0.000 0.336 128 F C 0.119 175.981 175.800 0.103 0.000 1.123 128 F CA -1.041 57.063 58.000 0.174 0.000 0.964 128 F CB 1.779 40.869 39.000 0.149 0.000 1.136 128 F HN 0.428 nan 8.300 nan 0.000 0.447 129 N N 5.147 123.615 118.700 -0.387 0.000 2.406 129 N HA 0.108 4.848 4.740 -0.000 0.000 0.251 129 N C 0.714 175.950 175.510 -0.455 0.000 1.069 129 N CA -0.453 52.417 53.050 -0.300 0.000 0.947 129 N CB 0.630 38.983 38.487 -0.223 0.000 1.111 129 N HN 0.488 nan 8.380 nan 0.000 0.497 130 K N 2.224 122.572 120.400 -0.087 0.000 2.103 130 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 130 K C 1.467 178.035 176.600 -0.053 0.000 1.052 130 K CA 0.927 57.252 56.287 0.063 0.000 0.945 130 K CB -0.095 32.487 32.500 0.136 0.000 0.722 130 K HN 0.727 nan 8.250 nan 0.000 0.443 131 E N 0.986 121.125 120.200 -0.102 0.000 2.072 131 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 131 E C 1.575 178.067 176.600 -0.182 0.000 0.985 131 E CA 0.895 57.231 56.400 -0.108 0.000 0.801 131 E CB 0.225 29.871 29.700 -0.090 0.000 0.750 131 E HN 0.039 nan 8.360 nan 0.000 0.452 132 R N -0.554 119.747 120.500 -0.332 0.000 2.276 132 R HA 0.059 4.399 4.340 -0.000 0.000 0.196 132 R C 1.258 177.230 176.300 -0.545 0.000 0.961 132 R CA 0.792 56.577 56.100 -0.526 0.000 1.024 132 R CB -0.027 29.683 30.300 -0.983 0.000 0.940 132 R HN 0.383 nan 8.270 nan 0.000 0.480 133 G N 2.571 111.098 108.800 -0.454 0.000 2.246 133 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 133 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 133 G C -0.029 174.682 174.900 -0.315 0.000 1.055 133 G CA 1.145 46.081 45.100 -0.275 0.000 0.851 133 G HN 0.717 nan 8.290 nan 0.000 0.500 134 H N -3.173 115.529 119.070 -0.614 0.000 2.966 134 H HA 0.681 5.236 4.556 -0.000 0.000 0.330 134 H C -0.154 174.919 175.328 -0.425 0.000 1.292 134 H CA -1.556 54.279 56.048 -0.356 0.000 1.127 134 H CB 1.062 30.707 29.762 -0.194 0.000 1.863 134 H HN 0.109 nan 8.280 nan 0.000 0.543 135 L N 0.887 122.168 121.223 0.098 0.000 2.452 135 L HA 0.220 4.560 4.340 -0.000 0.000 0.267 135 L C 0.030 177.007 176.870 0.179 0.000 1.188 135 L CA 0.168 55.123 54.840 0.192 0.000 0.821 135 L CB 0.906 43.114 42.059 0.247 0.000 1.102 135 L HN 0.614 nan 8.230 nan 0.000 0.470 136 Q N 1.797 121.798 119.800 0.333 0.000 2.320 136 Q HA 0.487 4.827 4.340 -0.000 0.000 0.272 136 Q C -1.518 174.716 176.000 0.390 0.000 1.023 136 Q CA -0.544 55.456 55.803 0.328 0.000 0.855 136 Q CB 2.323 31.190 28.738 0.215 0.000 1.367 136 Q HN 0.513 nan 8.270 nan 0.000 0.406 137 I N 2.299 123.101 120.570 0.387 0.000 2.440 137 I HA 0.773 4.942 4.170 -0.000 0.000 0.294 137 I C -0.248 176.003 176.117 0.223 0.000 0.995 137 I CA -0.382 61.089 61.300 0.284 0.000 1.306 137 I CB 1.695 39.801 38.000 0.177 0.000 1.407 137 I HN 0.711 nan 8.210 nan 0.000 0.501 138 A N 4.405 127.369 122.820 0.239 0.000 2.572 138 A HA 0.899 5.219 4.320 -0.000 0.000 0.295 138 A C -1.314 176.427 177.584 0.261 0.000 1.072 138 A CA -0.589 51.576 52.037 0.214 0.000 0.691 138 A CB 1.630 20.743 19.000 0.188 0.000 1.291 138 A HN 0.758 nan 8.150 nan 0.000 0.404 139 A N 0.009 122.954 122.820 0.208 0.000 2.337 139 A HA 0.698 5.018 4.320 -0.000 0.000 0.329 139 A C -0.557 177.174 177.584 0.244 0.000 1.146 139 A CA -0.425 51.746 52.037 0.223 0.000 0.800 139 A CB 0.752 19.830 19.000 0.129 0.000 1.220 139 A HN 1.313 nan 8.150 nan 0.000 0.472 140 C N 3.076 122.571 119.300 0.326 0.000 2.498 140 C HA 0.723 5.182 4.460 -0.000 0.000 0.316 140 C C -2.484 172.682 174.990 0.293 0.000 1.209 140 C CA -0.998 58.196 59.018 0.294 0.000 1.518 140 C CB 1.654 29.603 27.740 0.348 0.000 2.147 140 C HN 0.744 nan 8.230 nan 0.000 0.483 141 P HA 0.245 nan 4.420 nan 0.000 0.278 141 P C -0.023 177.459 177.300 0.302 0.000 1.238 141 P CA 0.521 63.734 63.100 0.190 0.000 0.794 141 P CB 0.687 32.457 31.700 0.118 0.000 0.955 142 N N 1.437 120.318 118.700 0.301 0.000 1.222 142 N HA -0.213 4.527 4.740 -0.000 0.000 0.134 142 N C 0.714 176.797 175.510 0.956 0.000 0.787 142 N CA 0.992 54.390 53.050 0.580 0.000 0.929 142 N CB -1.390 37.375 38.487 0.464 0.000 1.170 142 N HN 0.557 nan 8.380 nan 0.000 0.541 143 Q N 1.466 121.690 119.800 0.707 0.000 2.198 143 Q HA 0.211 4.551 4.340 -0.000 0.000 0.209 143 Q C -0.904 175.169 176.000 0.123 0.000 0.848 143 Q CA 0.029 56.024 55.803 0.320 0.000 0.974 143 Q CB -0.216 28.442 28.738 -0.133 0.000 1.115 143 Q HN 0.428 nan 8.270 nan 0.000 0.494 144 D N 3.992 124.511 120.400 0.199 0.000 2.502 144 D HA -0.001 4.639 4.640 -0.000 0.000 0.249 144 D C -2.125 174.164 176.300 -0.018 0.000 1.188 144 D CA -0.419 53.635 54.000 0.089 0.000 0.890 144 D CB 0.588 41.460 40.800 0.120 0.000 1.140 144 D HN 0.121 nan 8.370 nan 0.000 0.505 145 P HA 0.046 nan 4.420 nan 0.000 0.281 145 P C 0.705 177.818 177.300 -0.311 0.000 1.249 145 P CA -0.698 62.239 63.100 -0.271 0.000 0.810 145 P CB 1.272 32.807 31.700 -0.275 0.000 1.008 146 L N 2.141 123.015 121.223 -0.581 0.000 1.994 146 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 146 L C 2.695 179.358 176.870 -0.346 0.000 1.071 146 L CA 2.070 56.564 54.840 -0.577 0.000 0.745 146 L CB -1.057 40.330 42.059 -1.120 0.000 0.892 146 L HN 0.453 nan 8.230 nan 0.000 0.431 147 Q N -1.258 118.337 119.800 -0.342 0.000 2.083 147 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 147 Q C 2.046 177.958 176.000 -0.146 0.000 0.969 147 Q CA 1.289 56.968 55.803 -0.207 0.000 0.838 147 Q CB -0.389 28.238 28.738 -0.185 0.000 0.900 147 Q HN 0.599 nan 8.270 nan 0.000 0.436 148 G N -0.140 108.568 108.800 -0.153 0.000 2.450 148 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.220 148 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.220 148 G C 1.415 176.268 174.900 -0.077 0.000 1.130 148 G CA 1.525 46.562 45.100 -0.106 0.000 0.760 148 G HN 0.564 nan 8.290 nan 0.000 0.557 149 T N -3.393 111.111 114.554 -0.083 0.000 2.990 149 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 149 T C 1.957 176.634 174.700 -0.038 0.000 1.041 149 T CA 1.495 63.568 62.100 -0.046 0.000 1.010 149 T CB 0.276 69.128 68.868 -0.026 0.000 1.003 149 T HN 0.329 nan 8.240 nan 0.000 0.499 150 T N -3.396 111.124 114.554 -0.058 0.000 2.969 150 T HA 0.540 4.889 4.350 -0.000 0.000 0.258 150 T C 1.949 176.627 174.700 -0.038 0.000 0.962 150 T CA 0.733 62.811 62.100 -0.036 0.000 0.903 150 T CB 0.117 68.966 68.868 -0.031 0.000 1.177 150 T HN 0.849 nan 8.240 nan 0.000 0.511 151 G N 1.922 110.689 108.800 -0.055 0.000 2.284 151 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.247 151 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.247 151 G C 0.030 174.908 174.900 -0.035 0.000 1.012 151 G CA 0.121 45.196 45.100 -0.043 0.000 0.618 151 G HN 0.656 nan 8.290 nan 0.000 0.521 152 L N 2.049 123.250 121.223 -0.038 0.000 2.456 152 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 152 L C 0.863 177.711 176.870 -0.036 0.000 1.189 152 L CA -0.567 54.268 54.840 -0.009 0.000 0.846 152 L CB 0.391 42.454 42.059 0.006 0.000 1.111 152 L HN 0.043 nan 8.230 nan 0.000 0.475 153 I N 4.757 125.360 120.570 0.056 0.000 2.352 153 I HA 0.221 4.390 4.170 -0.000 0.000 0.290 153 I C -1.930 174.201 176.117 0.023 0.000 1.036 153 I CA -2.478 58.841 61.300 0.031 0.000 1.336 153 I CB 0.724 38.791 38.000 0.111 0.000 1.407 153 I HN 0.289 nan 8.210 nan 0.000 0.497 154 P HA 0.228 nan 4.420 nan 0.000 0.276 154 P C 0.222 177.609 177.300 0.146 0.000 1.235 154 P CA -0.107 62.929 63.100 -0.107 0.000 0.772 154 P CB 1.677 33.071 31.700 -0.510 0.000 0.871 155 L N 2.180 123.593 121.223 0.317 0.000 2.519 155 L HA 0.309 4.648 4.340 -0.000 0.000 0.194 155 L C 0.641 177.703 176.870 0.321 0.000 1.072 155 L CA 0.324 55.352 54.840 0.312 0.000 0.845 155 L CB 0.050 42.322 42.059 0.355 0.000 1.138 155 L HN 0.253 nan 8.230 nan 0.000 0.487 156 L N 0.397 121.857 121.223 0.396 0.000 2.438 156 L HA 0.752 5.092 4.340 -0.000 0.000 0.270 156 L C -0.601 176.391 176.870 0.204 0.000 0.972 156 L CA -0.221 54.771 54.840 0.255 0.000 0.831 156 L CB 1.708 43.857 42.059 0.150 0.000 1.273 156 L HN -0.045 nan 8.230 nan 0.000 0.405 157 G N 5.554 114.284 108.800 -0.116 0.000 2.416 157 G HA2 0.658 4.618 3.960 -0.000 0.000 0.329 157 G HA3 0.658 4.618 3.960 -0.000 0.000 0.329 157 G C -1.207 173.496 174.900 -0.327 0.000 1.173 157 G CA -0.449 44.124 45.100 -0.879 0.000 0.929 157 G HN 0.416 nan 8.290 nan 0.000 0.475 158 I N 2.319 122.618 120.570 -0.451 0.000 2.390 158 I HA 0.212 4.382 4.170 -0.000 0.000 0.283 158 I C -0.692 175.007 176.117 -0.698 0.000 1.016 158 I CA -1.269 59.786 61.300 -0.408 0.000 1.151 158 I CB 1.303 39.050 38.000 -0.423 0.000 1.293 158 I HN 0.378 nan 8.210 nan 0.000 0.458 159 D N 6.094 125.770 120.400 -1.206 0.000 2.343 159 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 159 D C 0.777 176.699 176.300 -0.631 0.000 1.187 159 D CA 0.039 53.011 54.000 -1.713 0.000 0.875 159 D CB 1.347 40.919 40.800 -2.048 0.000 1.136 159 D HN 0.385 nan 8.370 nan 0.000 0.469 160 V N 1.402 121.029 119.914 -0.477 0.000 3.176 160 V HA 0.370 4.490 4.120 -0.000 0.000 0.332 160 V C 0.182 176.276 176.094 -0.001 0.000 1.414 160 V CA -1.005 61.249 62.300 -0.077 0.000 1.133 160 V CB -1.118 30.651 31.823 -0.090 0.000 1.088 160 V HN 0.266 nan 8.190 nan 0.000 0.473 161 W N 1.652 122.663 121.300 -0.482 0.000 2.209 161 W HA 0.285 4.944 4.660 -0.001 0.000 0.344 161 W C 1.599 177.733 176.519 -0.641 0.000 1.285 161 W CA 0.256 57.274 57.345 -0.545 0.000 1.267 161 W CB 0.256 29.163 29.460 -0.921 0.000 1.167 161 W HN 0.262 nan 8.180 nan 0.000 0.574 162 E N 0.539 120.508 120.200 -0.386 0.000 2.153 162 E HA -0.278 4.071 4.350 -0.000 0.000 0.194 162 E C 2.051 178.286 176.600 -0.608 0.000 0.988 162 E CA 1.587 57.559 56.400 -0.713 0.000 0.811 162 E CB -0.279 29.168 29.700 -0.421 0.000 0.746 162 E HN 0.630 nan 8.360 nan 0.000 0.466 163 H N -0.579 118.328 119.070 -0.272 0.000 2.489 163 H HA 0.026 4.582 4.556 -0.000 0.000 0.295 163 H C 1.746 176.829 175.328 -0.407 0.000 1.082 163 H CA 0.985 56.848 56.048 -0.308 0.000 1.295 163 H CB -0.078 29.474 29.762 -0.349 0.000 1.380 163 H HN 0.123 nan 8.280 nan 0.000 0.548 164 A N 0.622 123.138 122.820 -0.506 0.000 2.167 164 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 164 A C 1.412 178.813 177.584 -0.305 0.000 1.151 164 A CA 0.881 52.705 52.037 -0.354 0.000 0.735 164 A CB -0.518 18.297 19.000 -0.308 0.000 0.802 164 A HN 0.777 nan 8.150 nan 0.000 0.467 165 Y N -7.502 112.550 120.300 -0.413 0.000 2.472 165 Y HA 0.367 4.917 4.550 -0.000 0.000 0.283 165 Y C 1.346 177.215 175.900 -0.051 0.000 1.038 165 Y CA -0.493 57.392 58.100 -0.359 0.000 1.126 165 Y CB -0.303 37.648 38.460 -0.849 0.000 1.374 165 Y HN -0.037 nan 8.280 nan 0.000 0.576 166 F N 2.039 121.726 119.950 -0.439 0.000 2.126 166 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 166 F C 1.959 177.708 175.800 -0.086 0.000 1.096 166 F CA 2.094 59.950 58.000 -0.241 0.000 1.255 166 F CB -0.196 38.616 39.000 -0.313 0.000 0.997 166 F HN 0.099 nan 8.300 nan 0.000 0.479 167 L N -0.371 120.896 121.223 0.073 0.000 2.081 167 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 167 L C 2.462 179.269 176.870 -0.104 0.000 1.080 167 L CA 2.026 56.876 54.840 0.017 0.000 0.754 167 L CB -0.558 41.514 42.059 0.021 0.000 0.893 167 L HN 0.331 nan 8.230 nan 0.000 0.433 168 Q N -1.544 118.169 119.800 -0.144 0.000 2.287 168 Q HA -0.091 4.248 4.340 -0.000 0.000 0.201 168 Q C 1.496 177.216 176.000 -0.467 0.000 0.946 168 Q CA 0.776 56.381 55.803 -0.330 0.000 0.868 168 Q CB 0.218 28.717 28.738 -0.398 0.000 0.967 168 Q HN 0.465 nan 8.270 nan 0.000 0.516 169 Y N 0.096 120.350 120.300 -0.075 0.000 2.467 169 Y HA 0.255 4.805 4.550 -0.001 0.000 0.250 169 Y C 0.446 176.232 175.900 -0.189 0.000 1.155 169 Y CA -0.253 57.814 58.100 -0.056 0.000 1.249 169 Y CB 0.650 39.150 38.460 0.066 0.000 1.146 169 Y HN -0.005 nan 8.280 nan 0.000 0.524 170 K N 0.407 120.551 120.400 -0.427 0.000 1.939 170 K HA -0.323 3.997 4.320 -0.000 0.000 0.165 170 K C 0.939 177.212 176.600 -0.545 0.000 1.508 170 K CA 1.833 57.466 56.287 -1.091 0.000 0.525 170 K CB -1.275 30.845 32.500 -0.634 0.000 0.615 170 K HN 0.411 nan 8.250 nan 0.000 0.888 171 N N 0.803 119.415 118.700 -0.148 0.000 2.512 171 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 171 N C 0.173 175.776 175.510 0.154 0.000 1.073 171 N CA 1.106 54.254 53.050 0.162 0.000 0.911 171 N CB -0.041 38.528 38.487 0.136 0.000 0.964 171 N HN 0.183 nan 8.380 nan 0.000 0.447 172 V N 1.999 121.967 119.914 0.091 0.000 2.008 172 V HA 0.146 4.266 4.120 -0.000 0.000 0.262 172 V C 1.871 177.936 176.094 -0.048 0.000 1.580 172 V CA -0.312 62.014 62.300 0.043 0.000 1.515 172 V CB -0.653 31.204 31.823 0.056 0.000 1.474 172 V HN 0.216 nan 8.190 nan 0.000 0.504 173 R N 3.188 123.592 120.500 -0.161 0.000 2.117 173 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 173 R C -0.550 175.560 176.300 -0.317 0.000 1.143 173 R CA 1.996 57.796 56.100 -0.501 0.000 0.968 173 R CB -0.731 29.294 30.300 -0.459 0.000 0.863 173 R HN 0.496 nan 8.270 nan 0.000 0.444 174 P HA -0.090 nan 4.420 nan 0.000 0.220 174 P C 0.220 177.418 177.300 -0.170 0.000 1.148 174 P CA 1.221 64.226 63.100 -0.158 0.000 0.803 174 P CB 0.012 31.658 31.700 -0.090 0.000 0.782 175 D N -2.140 118.165 120.400 -0.157 0.000 2.183 175 D HA -0.155 4.485 4.640 -0.000 0.000 0.203 175 D C 1.752 177.770 176.300 -0.471 0.000 0.969 175 D CA 0.874 54.783 54.000 -0.151 0.000 0.842 175 D CB -0.870 39.963 40.800 0.055 0.000 0.957 175 D HN 0.173 nan 8.370 nan 0.000 0.484 176 Y N 1.301 121.024 120.300 -0.963 0.000 2.145 176 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 176 Y C 1.934 177.470 175.900 -0.606 0.000 1.145 176 Y CA 1.144 58.547 58.100 -1.161 0.000 1.148 176 Y CB -0.431 37.475 38.460 -0.924 0.000 0.981 176 Y HN -0.104 nan 8.280 nan 0.000 0.507 177 L N 0.871 121.703 121.223 -0.651 0.000 2.093 177 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 177 L C 2.427 179.050 176.870 -0.411 0.000 1.085 177 L CA 2.061 56.499 54.840 -0.668 0.000 0.755 177 L CB -1.171 40.642 42.059 -0.410 0.000 0.904 177 L HN 0.322 nan 8.230 nan 0.000 0.435 178 K N -0.214 120.083 120.400 -0.171 0.000 2.063 178 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 178 K C 2.035 178.664 176.600 0.048 0.000 1.048 178 K CA 1.574 57.896 56.287 0.058 0.000 0.928 178 K CB 0.036 32.553 32.500 0.029 0.000 0.713 178 K HN 0.273 nan 8.250 nan 0.000 0.442 179 A N 0.898 123.655 122.820 -0.105 0.000 1.929 179 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 179 A C 2.081 179.581 177.584 -0.140 0.000 1.176 179 A CA 1.108 53.144 52.037 -0.002 0.000 0.628 179 A CB -0.450 18.623 19.000 0.123 0.000 0.816 179 A HN 0.462 nan 8.150 nan 0.000 0.444 180 I N -1.614 118.728 120.570 -0.380 0.000 2.614 180 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 180 I C 1.884 177.762 176.117 -0.399 0.000 1.189 180 I CA 0.722 61.756 61.300 -0.443 0.000 1.462 180 I CB -0.111 37.467 38.000 -0.704 0.000 1.092 180 I HN 0.612 nan 8.210 nan 0.000 0.442 181 W N 1.066 122.267 121.300 -0.164 0.000 2.364 181 W HA -0.221 4.439 4.660 -0.000 0.000 0.281 181 W C 1.994 178.482 176.519 -0.052 0.000 1.219 181 W CA 1.035 58.352 57.345 -0.047 0.000 1.220 181 W CB -0.766 28.700 29.460 0.010 0.000 1.127 181 W HN 0.207 nan 8.180 nan 0.000 0.556 182 N N -0.359 118.318 118.700 -0.039 0.000 2.453 182 N HA -0.101 4.638 4.740 -0.000 0.000 0.183 182 N C 1.216 176.605 175.510 -0.201 0.000 1.041 182 N CA 1.483 54.395 53.050 -0.229 0.000 0.900 182 N CB -0.086 37.890 38.487 -0.851 0.000 0.961 182 N HN 0.107 nan 8.380 nan 0.000 0.443 183 V N -2.612 117.196 119.914 -0.176 0.000 3.253 183 V HA 0.342 4.461 4.120 -0.000 0.000 0.320 183 V C 0.102 176.104 176.094 -0.153 0.000 1.442 183 V CA -0.521 61.699 62.300 -0.133 0.000 1.097 183 V CB -0.230 31.519 31.823 -0.124 0.000 1.008 183 V HN -0.040 nan 8.190 nan 0.000 0.463 184 I N 2.946 123.419 120.570 -0.161 0.000 2.683 184 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 184 I C 0.664 176.587 176.117 -0.323 0.000 1.175 184 I CA 0.617 61.710 61.300 -0.344 0.000 1.429 184 I CB -0.010 37.646 38.000 -0.574 0.000 1.371 184 I HN 0.278 nan 8.210 nan 0.000 0.569 185 N N 6.273 124.806 118.700 -0.278 0.000 2.739 185 N HA 0.018 4.757 4.740 -0.000 0.000 0.266 185 N C 0.684 176.130 175.510 -0.107 0.000 1.168 185 N CA -0.113 52.868 53.050 -0.114 0.000 1.055 185 N CB -0.039 38.431 38.487 -0.028 0.000 1.393 185 N HN 0.469 nan 8.380 nan 0.000 0.514 186 W N 1.174 122.526 121.300 0.087 0.000 2.465 186 W HA -0.054 4.606 4.660 -0.000 0.000 0.268 186 W C 2.021 178.581 176.519 0.068 0.000 1.242 186 W CA 0.099 57.496 57.345 0.085 0.000 1.248 186 W CB 0.279 29.774 29.460 0.059 0.000 1.118 186 W HN 0.555 nan 8.180 nan 0.000 0.587 187 E N 0.678 121.021 120.200 0.238 0.000 2.072 187 E HA -0.259 4.090 4.350 -0.000 0.000 0.191 187 E C 2.162 178.849 176.600 0.145 0.000 0.985 187 E CA 1.300 57.800 56.400 0.167 0.000 0.801 187 E CB -0.397 29.375 29.700 0.121 0.000 0.750 187 E HN 0.212 nan 8.360 nan 0.000 0.452 188 N N 0.174 118.944 118.700 0.117 0.000 2.106 188 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 188 N C 1.924 177.510 175.510 0.127 0.000 1.029 188 N CA 1.479 54.590 53.050 0.101 0.000 0.848 188 N CB 0.065 38.598 38.487 0.076 0.000 1.007 188 N HN 0.072 nan 8.380 nan 0.000 0.423 189 V N 1.148 121.144 119.914 0.136 0.000 2.332 189 V HA -0.193 3.926 4.120 -0.000 0.000 0.248 189 V C 2.394 178.651 176.094 0.271 0.000 1.055 189 V CA 1.991 64.410 62.300 0.199 0.000 1.038 189 V CB -1.081 30.859 31.823 0.196 0.000 0.651 189 V HN 0.396 nan 8.190 nan 0.000 0.450 190 T N -0.379 114.344 114.554 0.280 0.000 2.746 190 T HA -0.199 4.150 4.350 -0.000 0.000 0.267 190 T C 1.811 176.637 174.700 0.210 0.000 1.039 190 T CA 1.708 63.962 62.100 0.256 0.000 1.142 190 T CB -0.238 68.752 68.868 0.204 0.000 0.866 190 T HN 0.620 nan 8.240 nan 0.000 0.444 191 E N 0.883 121.173 120.200 0.150 0.000 2.058 191 E HA -0.130 4.219 4.350 -0.000 0.000 0.194 191 E C 2.557 179.205 176.600 0.080 0.000 0.997 191 E CA 0.957 57.415 56.400 0.097 0.000 0.801 191 E CB -0.128 29.619 29.700 0.077 0.000 0.746 191 E HN 0.398 nan 8.360 nan 0.000 0.450 192 R N -0.247 120.318 120.500 0.108 0.000 2.096 192 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 192 R C 2.325 178.663 176.300 0.062 0.000 1.127 192 R CA 1.451 57.601 56.100 0.084 0.000 0.968 192 R CB -0.395 29.977 30.300 0.121 0.000 0.861 192 R HN 0.277 nan 8.270 nan 0.000 0.440 193 Y N 0.980 121.284 120.300 0.006 0.000 2.163 193 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 193 Y C 2.134 177.941 175.900 -0.154 0.000 1.136 193 Y CA 1.467 59.530 58.100 -0.061 0.000 1.147 193 Y CB -0.022 38.460 38.460 0.036 0.000 0.987 193 Y HN -0.110 nan 8.280 nan 0.000 0.509 194 M N 0.156 119.664 119.600 -0.153 0.000 2.279 194 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 194 M C 2.367 178.505 176.300 -0.270 0.000 1.062 194 M CA 1.406 56.553 55.300 -0.254 0.000 1.099 194 M CB -1.784 30.789 32.600 -0.045 0.000 1.394 194 M HN 0.486 nan 8.290 nan 0.000 0.426 195 A N -0.852 121.852 122.820 -0.194 0.000 2.067 195 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 195 A C 2.380 179.822 177.584 -0.236 0.000 1.158 195 A CA 1.308 53.249 52.037 -0.161 0.000 0.661 195 A CB -1.037 17.908 19.000 -0.093 0.000 0.801 195 A HN 0.576 nan 8.150 nan 0.000 0.452 196 C N -0.830 118.225 119.300 -0.409 0.000 2.456 196 C HA 0.083 4.543 4.460 -0.000 0.000 0.279 196 C C 2.002 176.678 174.990 -0.523 0.000 1.427 196 C CA 0.917 59.599 59.018 -0.561 0.000 1.778 196 C CB -0.898 26.149 27.740 -1.155 0.000 1.842 196 C HN 0.554 nan 8.230 nan 0.000 0.531 197 K N 0.617 120.735 120.400 -0.470 0.000 2.413 197 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 197 K C 0.664 177.154 176.600 -0.183 0.000 1.041 197 K CA -0.135 55.956 56.287 -0.327 0.000 1.082 197 K CB 0.385 32.641 32.500 -0.406 0.000 0.871 197 K HN 0.609 nan 8.250 nan 0.000 0.535 198 K N 0.000 120.305 120.400 -0.159 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 198 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543