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 3c3s_1_B 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 WAHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMAC 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 0.000 176.313 176.600 -0.478 0.000 0.988 1 K CA 0.000 56.157 56.287 -0.217 0.000 0.838 1 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 2 H N -0.511 118.543 119.070 -0.026 0.000 2.821 2 H HA 0.560 5.116 4.556 0.000 0.000 0.373 2 H C -0.877 174.400 175.328 -0.085 0.000 1.165 2 H CA -0.508 55.512 56.048 -0.047 0.000 1.154 2 H CB 2.199 31.859 29.762 -0.169 0.000 1.765 2 H HN 0.382 nan 8.280 nan 0.000 0.549 3 S N 0.923 116.663 115.700 0.067 0.000 2.599 3 S HA 0.312 4.782 4.470 0.000 0.000 0.287 3 S C -1.137 173.479 174.600 0.027 0.000 1.105 3 S CA -0.785 57.425 58.200 0.017 0.000 0.899 3 S CB 1.801 65.018 63.200 0.029 0.000 1.100 3 S HN 0.448 nan 8.310 nan 0.000 0.482 4 L N 4.991 126.179 121.223 -0.059 0.000 2.456 4 L HA 0.367 4.707 4.340 0.000 0.000 0.277 4 L C -2.120 174.745 176.870 -0.008 0.000 1.124 4 L CA -1.281 53.476 54.840 -0.137 0.000 0.880 4 L CB -0.183 41.715 42.059 -0.267 0.000 1.192 4 L HN 0.342 nan 8.230 nan 0.000 0.463 5 P HA 0.105 nan 4.420 nan 0.000 0.271 5 P C -1.027 176.349 177.300 0.126 0.000 1.216 5 P CA -0.327 62.866 63.100 0.155 0.000 0.771 5 P CB 0.595 32.459 31.700 0.274 0.000 0.864 6 D N 2.243 122.663 120.400 0.033 0.000 2.425 6 D HA 0.116 4.756 4.640 0.000 0.000 0.247 6 D C 0.794 176.964 176.300 -0.217 0.000 1.147 6 D CA 0.071 54.028 54.000 -0.072 0.000 0.879 6 D CB 0.649 41.405 40.800 -0.074 0.000 1.179 6 D HN 0.259 nan 8.370 nan 0.000 0.456 7 L N 3.951 124.873 121.223 -0.500 0.000 2.483 7 L HA 0.062 4.402 4.340 0.000 0.000 0.275 7 L C -0.846 175.736 176.870 -0.479 0.000 1.220 7 L CA -1.002 53.420 54.840 -0.696 0.000 0.833 7 L CB 0.097 41.481 42.059 -1.126 0.000 1.102 7 L HN 0.313 nan 8.230 nan 0.000 0.490 8 P HA 0.050 nan 4.420 nan 0.000 0.261 8 P C -0.740 176.533 177.300 -0.045 0.000 1.268 8 P CA 0.644 63.653 63.100 -0.152 0.000 0.833 8 P CB 0.266 31.983 31.700 0.029 0.000 1.231 9 Y N -0.555 119.666 120.300 -0.132 0.000 2.914 9 Y HA 0.641 5.191 4.550 -0.000 0.000 0.315 9 Y C 0.068 175.839 175.900 -0.215 0.000 1.345 9 Y CA -1.863 56.160 58.100 -0.129 0.000 1.121 9 Y CB -0.414 37.997 38.460 -0.081 0.000 1.363 9 Y HN -0.292 nan 8.280 nan 0.000 0.566 10 D N -1.165 119.243 120.400 0.013 0.000 2.326 10 D HA 0.103 4.743 4.640 0.000 0.000 0.248 10 D C 0.148 176.440 176.300 -0.014 0.000 1.001 10 D CA -0.672 53.228 54.000 -0.167 0.000 0.961 10 D CB 0.879 41.621 40.800 -0.097 0.000 1.183 10 D HN 0.581 nan 8.370 nan 0.000 0.502 11 Y N 0.571 120.880 120.300 0.015 0.000 2.241 11 Y HA -0.019 4.531 4.550 0.000 0.000 0.286 11 Y C 2.536 178.491 175.900 0.093 0.000 1.166 11 Y CA 1.765 59.893 58.100 0.047 0.000 1.203 11 Y CB -0.677 37.794 38.460 0.018 0.000 0.977 11 Y HN 0.667 nan 8.280 nan 0.000 0.529 12 G N -1.474 107.454 108.800 0.213 0.000 3.042 12 G HA2 0.196 4.156 3.960 0.000 0.000 0.212 12 G HA3 0.196 4.156 3.960 0.000 0.000 0.212 12 G C 1.721 176.685 174.900 0.106 0.000 1.166 12 G CA 0.394 45.581 45.100 0.144 0.000 0.767 12 G HN 0.411 nan 8.290 nan 0.000 0.546 13 A N 0.465 123.355 122.820 0.116 0.000 2.131 13 A HA 0.119 4.439 4.320 0.000 0.000 0.220 13 A C 1.925 179.507 177.584 -0.003 0.000 1.158 13 A CA 0.712 52.778 52.037 0.049 0.000 0.665 13 A CB -0.180 18.852 19.000 0.053 0.000 0.795 13 A HN 0.392 nan 8.150 nan 0.000 0.460 14 L N -0.284 120.960 121.223 0.035 0.000 2.728 14 L HA 0.147 4.487 4.340 0.000 0.000 0.238 14 L C 0.007 176.943 176.870 0.110 0.000 1.143 14 L CA -0.399 54.473 54.840 0.054 0.000 0.937 14 L CB -0.092 41.997 42.059 0.050 0.000 1.225 14 L HN 0.287 nan 8.230 nan 0.000 0.507 15 E N 2.230 122.466 120.200 0.060 0.000 2.398 15 E HA 0.039 4.389 4.350 0.000 0.000 0.263 15 E C -1.390 175.142 176.600 -0.113 0.000 1.046 15 E CA -1.020 55.380 56.400 0.001 0.000 0.908 15 E CB 0.857 30.562 29.700 0.007 0.000 0.963 15 E HN 0.038 nan 8.360 nan 0.000 0.431 16 P HA -0.032 nan 4.420 nan 0.000 0.251 16 P C 0.716 177.938 177.300 -0.130 0.000 1.223 16 P CA 0.638 63.622 63.100 -0.194 0.000 0.796 16 P CB 0.273 31.857 31.700 -0.193 0.000 1.068 17 H N 0.964 120.110 119.070 0.127 0.000 2.319 17 H HA 0.016 4.572 4.556 0.000 0.000 0.297 17 H C 1.015 176.518 175.328 0.291 0.000 1.097 17 H CA 1.014 57.179 56.048 0.195 0.000 1.285 17 H CB -0.137 29.695 29.762 0.117 0.000 1.368 17 H HN 0.244 nan 8.280 nan 0.000 0.495 18 I N 2.594 123.355 120.570 0.319 0.000 2.497 18 I HA 0.034 4.204 4.170 0.000 0.000 0.284 18 I C -0.344 175.894 176.117 0.202 0.000 1.060 18 I CA -0.969 60.525 61.300 0.323 0.000 1.071 18 I CB 1.617 39.834 38.000 0.361 0.000 1.216 18 I HN 0.112 nan 8.210 nan 0.000 0.442 19 N N 5.067 123.849 118.700 0.136 0.000 2.381 19 N HA 0.109 4.849 4.740 0.000 0.000 0.241 19 N C 1.032 176.609 175.510 0.112 0.000 1.279 19 N CA 0.206 53.306 53.050 0.084 0.000 0.896 19 N CB 0.917 39.418 38.487 0.022 0.000 1.118 19 N HN 0.639 nan 8.380 nan 0.000 0.438 20 A N 0.360 123.236 122.820 0.095 0.000 1.972 20 A HA -0.245 4.075 4.320 0.000 0.000 0.219 20 A C 2.078 179.694 177.584 0.053 0.000 1.169 20 A CA 1.659 53.763 52.037 0.112 0.000 0.635 20 A CB -0.971 18.096 19.000 0.111 0.000 0.810 20 A HN 0.888 nan 8.150 nan 0.000 0.446 21 Q N -0.388 119.431 119.800 0.032 0.000 2.084 21 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 21 Q C 1.926 177.932 176.000 0.009 0.000 0.978 21 Q CA 1.579 57.382 55.803 -0.002 0.000 0.844 21 Q CB -0.217 28.523 28.738 0.003 0.000 0.898 21 Q HN 0.734 nan 8.270 nan 0.000 0.426 22 I N 0.165 120.775 120.570 0.067 0.000 2.202 22 I HA -0.286 3.884 4.170 0.000 0.000 0.242 22 I C 2.296 178.526 176.117 0.188 0.000 1.091 22 I CA 0.759 62.133 61.300 0.125 0.000 1.368 22 I CB -0.236 37.865 38.000 0.168 0.000 1.058 22 I HN 0.338 nan 8.210 nan 0.000 0.410 23 M N -0.030 119.683 119.600 0.188 0.000 2.149 23 M HA -0.254 4.226 4.480 0.000 0.000 0.261 23 M C 2.287 178.516 176.300 -0.118 0.000 1.064 23 M CA 1.731 57.158 55.300 0.213 0.000 1.102 23 M CB -1.225 31.551 32.600 0.295 0.000 1.369 23 M HN 0.350 nan 8.290 nan 0.000 0.408 24 Q N 0.363 119.881 119.800 -0.470 0.000 2.046 24 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 24 Q C 2.137 177.913 176.000 -0.373 0.000 0.975 24 Q CA 1.129 56.332 55.803 -1.000 0.000 0.836 24 Q CB 0.048 28.324 28.738 -0.770 0.000 0.896 24 Q HN 0.467 nan 8.270 nan 0.000 0.428 25 L N -0.556 120.590 121.223 -0.128 0.000 2.046 25 L HA -0.206 4.134 4.340 0.000 0.000 0.208 25 L C 2.535 179.497 176.870 0.153 0.000 1.077 25 L CA 1.594 56.423 54.840 -0.018 0.000 0.747 25 L CB -0.605 41.485 42.059 0.051 0.000 0.896 25 L HN 0.453 nan 8.230 nan 0.000 0.432 26 H N -1.719 117.454 119.070 0.171 0.000 2.387 26 H HA -0.240 4.317 4.556 0.000 0.000 0.299 26 H C 2.332 177.892 175.328 0.387 0.000 1.090 26 H CA 1.659 57.891 56.048 0.307 0.000 1.332 26 H CB 0.363 30.409 29.762 0.472 0.000 1.386 26 H HN 0.341 nan 8.280 nan 0.000 0.516 27 H N -0.222 118.953 119.070 0.174 0.000 2.287 27 H HA -0.031 4.525 4.556 -0.000 0.000 0.309 27 H C 2.463 177.805 175.328 0.024 0.000 1.059 27 H CA 1.984 58.043 56.048 0.018 0.000 1.357 27 H CB -0.290 29.343 29.762 -0.215 0.000 1.409 27 H HN 0.253 nan 8.280 nan 0.000 0.515 28 S N -0.420 115.189 115.700 -0.151 0.000 2.522 28 S HA 0.038 4.508 4.470 0.000 0.000 0.227 28 S C 1.515 175.995 174.600 -0.199 0.000 0.986 28 S CA 0.369 58.434 58.200 -0.224 0.000 0.929 28 S CB 0.174 63.319 63.200 -0.091 0.000 0.769 28 S HN 0.228 nan 8.310 nan 0.000 0.529 29 K N 0.636 120.920 120.400 -0.193 0.000 2.313 29 K HA 0.269 4.589 4.320 0.000 0.000 0.215 29 K C 2.010 178.383 176.600 -0.379 0.000 1.109 29 K CA 0.706 56.813 56.287 -0.299 0.000 0.895 29 K CB -0.912 31.348 32.500 -0.399 0.000 1.234 29 K HN 0.386 nan 8.250 nan 0.000 0.463 30 H N 0.375 119.309 119.070 -0.227 0.000 2.299 30 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 30 H C 2.209 177.193 175.328 -0.574 0.000 1.078 30 H CA 1.562 57.341 56.048 -0.448 0.000 1.323 30 H CB -0.171 29.290 29.762 -0.502 0.000 1.381 30 H HN 0.266 nan 8.280 nan 0.000 0.498 31 H N 1.208 120.154 119.070 -0.207 0.000 2.357 31 H HA 0.019 4.575 4.556 0.000 0.000 0.301 31 H C 2.170 177.446 175.328 -0.086 0.000 1.082 31 H CA 1.347 57.355 56.048 -0.067 0.000 1.342 31 H CB -0.262 29.655 29.762 0.258 0.000 1.389 31 H HN 0.329 nan 8.280 nan 0.000 0.511 32 A N 0.808 123.583 122.820 -0.075 0.000 1.940 32 A HA -0.082 4.238 4.320 0.000 0.000 0.219 32 A C 2.722 180.237 177.584 -0.115 0.000 1.176 32 A CA 1.952 53.900 52.037 -0.150 0.000 0.631 32 A CB -1.114 17.768 19.000 -0.196 0.000 0.814 32 A HN 0.549 nan 8.150 nan 0.000 0.446 33 A N -1.274 121.429 122.820 -0.196 0.000 1.898 33 A HA -0.074 4.246 4.320 0.000 0.000 0.216 33 A C 2.092 179.640 177.584 -0.059 0.000 1.181 33 A CA 1.403 53.335 52.037 -0.174 0.000 0.620 33 A CB -0.820 18.017 19.000 -0.273 0.000 0.819 33 A HN 0.667 nan 8.150 nan 0.000 0.442 34 Y N -0.543 119.777 120.300 0.034 0.000 2.200 34 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 34 Y C 2.561 178.467 175.900 0.009 0.000 1.137 34 Y CA 0.831 58.942 58.100 0.020 0.000 1.163 34 Y CB -0.269 38.180 38.460 -0.019 0.000 0.988 34 Y HN 0.122 nan 8.280 nan 0.000 0.518 35 V N 0.404 120.408 119.914 0.150 0.000 2.295 35 V HA -0.315 3.805 4.120 0.000 0.000 0.246 35 V C 1.969 178.049 176.094 -0.024 0.000 1.049 35 V CA 2.181 64.452 62.300 -0.048 0.000 1.024 35 V CB -0.795 30.944 31.823 -0.139 0.000 0.648 35 V HN 0.447 nan 8.190 nan 0.000 0.447 36 N N 0.990 119.689 118.700 -0.002 0.000 2.058 36 N HA -0.205 4.535 4.740 0.000 0.000 0.191 36 N C 1.581 177.115 175.510 0.040 0.000 1.037 36 N CA 2.329 55.383 53.050 0.007 0.000 0.848 36 N CB -0.396 38.086 38.487 -0.008 0.000 1.021 36 N HN 0.611 nan 8.380 nan 0.000 0.422 37 N N -0.638 118.105 118.700 0.072 0.000 2.223 37 N HA -0.124 4.616 4.740 0.000 0.000 0.185 37 N C 1.476 177.047 175.510 0.101 0.000 1.016 37 N CA 0.688 53.801 53.050 0.106 0.000 0.863 37 N CB -0.106 38.483 38.487 0.171 0.000 0.983 37 N HN 0.203 nan 8.380 nan 0.000 0.429 38 L N 1.633 122.903 121.223 0.078 0.000 2.017 38 L HA -0.104 4.236 4.340 0.000 0.000 0.208 38 L C 1.573 178.476 176.870 0.054 0.000 1.073 38 L CA 1.719 56.579 54.840 0.034 0.000 0.745 38 L CB -0.675 41.343 42.059 -0.070 0.000 0.894 38 L HN 0.136 nan 8.230 nan 0.000 0.432 39 N N -0.559 118.182 118.700 0.067 0.000 2.120 39 N HA -0.150 4.590 4.740 0.000 0.000 0.188 39 N C 1.935 177.494 175.510 0.082 0.000 1.024 39 N CA 1.609 54.718 53.050 0.098 0.000 0.852 39 N CB -0.436 38.096 38.487 0.074 0.000 1.003 39 N HN 0.288 nan 8.380 nan 0.000 0.424 40 V N 1.231 121.187 119.914 0.070 0.000 2.295 40 V HA -0.206 3.914 4.120 0.000 0.000 0.246 40 V C 2.056 178.201 176.094 0.085 0.000 1.049 40 V CA 1.770 64.112 62.300 0.068 0.000 1.024 40 V CB -0.821 31.039 31.823 0.063 0.000 0.648 40 V HN 0.352 nan 8.190 nan 0.000 0.447 41 T N -1.153 113.460 114.554 0.098 0.000 2.929 41 T HA -0.167 4.183 4.350 0.000 0.000 0.271 41 T C 1.678 176.469 174.700 0.151 0.000 1.085 41 T CA 1.351 63.525 62.100 0.122 0.000 1.125 41 T CB -0.096 68.849 68.868 0.128 0.000 0.874 41 T HN 0.546 nan 8.240 nan 0.000 0.494 42 E N -0.202 120.075 120.200 0.129 0.000 2.473 42 E HA 0.034 4.384 4.350 0.000 0.000 0.204 42 E C 2.074 178.751 176.600 0.128 0.000 0.994 42 E CA -0.057 56.424 56.400 0.136 0.000 0.945 42 E CB 0.296 30.068 29.700 0.119 0.000 0.990 42 E HN 0.267 nan 8.360 nan 0.000 0.493 43 E N 1.284 121.546 120.200 0.104 0.000 2.371 43 E HA -0.126 4.224 4.350 0.000 0.000 0.194 43 E C 1.589 178.240 176.600 0.086 0.000 1.012 43 E CA 0.657 57.107 56.400 0.084 0.000 0.860 43 E CB 0.318 30.055 29.700 0.060 0.000 0.811 43 E HN 0.032 nan 8.360 nan 0.000 0.502 44 K N -0.780 119.680 120.400 0.100 0.000 2.067 44 K HA -0.098 4.222 4.320 0.000 0.000 0.203 44 K C 2.042 178.699 176.600 0.094 0.000 1.048 44 K CA 0.646 56.980 56.287 0.080 0.000 0.954 44 K CB -0.224 32.319 32.500 0.070 0.000 0.737 44 K HN 0.006 nan 8.250 nan 0.000 0.444 45 Y N 1.498 121.818 120.300 0.034 0.000 2.274 45 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 45 Y C 2.226 178.143 175.900 0.028 0.000 1.145 45 Y CA 1.817 59.936 58.100 0.031 0.000 1.203 45 Y CB -0.079 38.403 38.460 0.036 0.000 0.984 45 Y HN 0.201 nan 8.280 nan 0.000 0.533 46 Q N 0.894 120.840 119.800 0.242 0.000 2.291 46 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 46 Q C 1.867 177.925 176.000 0.097 0.000 0.970 46 Q CA 1.936 57.836 55.803 0.163 0.000 0.876 46 Q CB -0.239 28.564 28.738 0.108 0.000 0.935 46 Q HN 0.740 nan 8.270 nan 0.000 0.455 47 E N -1.691 118.548 120.200 0.066 0.000 2.251 47 E HA 0.112 4.462 4.350 0.000 0.000 0.194 47 E C 1.767 178.367 176.600 -0.001 0.000 0.964 47 E CA 0.570 56.988 56.400 0.030 0.000 0.868 47 E CB -0.322 29.392 29.700 0.023 0.000 0.828 47 E HN 0.268 nan 8.360 nan 0.000 0.481 48 A N 1.385 124.183 122.820 -0.036 0.000 1.940 48 A HA -0.118 4.202 4.320 0.000 0.000 0.219 48 A C 2.175 179.713 177.584 -0.077 0.000 1.176 48 A CA 1.268 53.243 52.037 -0.103 0.000 0.631 48 A CB -0.558 18.295 19.000 -0.246 0.000 0.814 48 A HN 0.357 nan 8.150 nan 0.000 0.446 49 L N -0.545 120.672 121.223 -0.010 0.000 2.072 49 L HA 0.054 4.394 4.340 0.000 0.000 0.205 49 L C 2.704 179.598 176.870 0.040 0.000 1.079 49 L CA 1.925 56.799 54.840 0.056 0.000 0.752 49 L CB -0.827 41.338 42.059 0.176 0.000 0.906 49 L HN 0.336 nan 8.230 nan 0.000 0.436 50 A N -0.955 121.886 122.820 0.036 0.000 1.969 50 A HA -0.181 4.139 4.320 0.000 0.000 0.218 50 A C 2.196 179.788 177.584 0.013 0.000 1.169 50 A CA 1.569 53.622 52.037 0.027 0.000 0.635 50 A CB -0.396 18.619 19.000 0.026 0.000 0.810 50 A HN 0.472 nan 8.150 nan 0.000 0.445 51 K N -1.446 118.955 120.400 0.003 0.000 2.426 51 K HA 0.216 4.536 4.320 0.000 0.000 0.193 51 K C 0.970 177.565 176.600 -0.007 0.000 1.028 51 K CA 0.442 56.727 56.287 -0.004 0.000 1.047 51 K CB 0.025 32.519 32.500 -0.011 0.000 0.821 51 K HN 0.617 nan 8.250 nan 0.000 0.513 52 G N 2.791 111.588 108.800 -0.006 0.000 2.160 52 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 52 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 52 G C -0.387 174.500 174.900 -0.021 0.000 1.008 52 G CA 0.303 45.399 45.100 -0.007 0.000 0.724 52 G HN 0.366 nan 8.290 nan 0.000 0.514 53 D N 0.556 120.932 120.400 -0.040 0.000 2.470 53 D HA 0.407 5.047 4.640 0.000 0.000 0.226 53 D C 1.726 177.980 176.300 -0.078 0.000 1.196 53 D CA 0.035 54.004 54.000 -0.053 0.000 0.979 53 D CB 0.622 41.386 40.800 -0.060 0.000 1.059 53 D HN 0.070 nan 8.370 nan 0.000 0.515 54 V N 3.007 122.891 119.914 -0.051 0.000 2.407 54 V HA -0.223 3.897 4.120 0.000 0.000 0.248 54 V C 2.464 178.522 176.094 -0.059 0.000 1.055 54 V CA 1.720 63.991 62.300 -0.049 0.000 1.049 54 V CB -0.705 31.107 31.823 -0.018 0.000 0.662 54 V HN 0.504 nan 8.190 nan 0.000 0.455 55 T N 0.573 115.098 114.554 -0.048 0.000 2.720 55 T HA -0.174 4.176 4.350 0.000 0.000 0.268 55 T C 2.066 176.728 174.700 -0.064 0.000 1.037 55 T CA 1.768 63.843 62.100 -0.042 0.000 1.144 55 T CB -0.398 68.452 68.868 -0.030 0.000 0.864 55 T HN 0.590 nan 8.240 nan 0.000 0.444 56 A N 1.099 123.864 122.820 -0.092 0.000 1.930 56 A HA -0.117 4.203 4.320 0.000 0.000 0.217 56 A C 2.262 179.720 177.584 -0.209 0.000 1.175 56 A CA 1.324 53.288 52.037 -0.120 0.000 0.627 56 A CB -0.564 18.364 19.000 -0.121 0.000 0.815 56 A HN 0.537 nan 8.150 nan 0.000 0.443 57 Q N -0.599 119.018 119.800 -0.306 0.000 2.096 57 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 57 Q C 1.921 177.830 176.000 -0.151 0.000 0.982 57 Q CA 1.661 57.151 55.803 -0.522 0.000 0.850 57 Q CB -0.282 28.207 28.738 -0.415 0.000 0.901 57 Q HN 0.750 nan 8.270 nan 0.000 0.422 58 I N 0.034 120.570 120.570 -0.057 0.000 2.500 58 I HA -0.134 4.036 4.170 0.000 0.000 0.252 58 I C 2.166 178.297 176.117 0.022 0.000 1.142 58 I CA 0.517 61.827 61.300 0.017 0.000 1.451 58 I CB -0.154 37.854 38.000 0.012 0.000 1.093 58 I HN 0.100 nan 8.210 nan 0.000 0.430 59 A N 0.270 123.087 122.820 -0.006 0.000 2.119 59 A HA -0.087 4.233 4.320 0.000 0.000 0.217 59 A C 2.009 179.610 177.584 0.029 0.000 1.153 59 A CA 1.059 53.099 52.037 0.006 0.000 0.692 59 A CB -0.310 18.684 19.000 -0.010 0.000 0.799 59 A HN 0.309 nan 8.150 nan 0.000 0.458 60 L N -0.374 120.873 121.223 0.039 0.000 2.509 60 L HA 0.026 4.366 4.340 0.000 0.000 0.222 60 L C 2.262 179.224 176.870 0.153 0.000 1.123 60 L CA 1.795 56.691 54.840 0.093 0.000 0.856 60 L CB -0.309 41.807 42.059 0.095 0.000 0.985 60 L HN 0.782 nan 8.230 nan 0.000 0.456 61 Q N -2.263 117.622 119.800 0.142 0.000 2.247 61 Q HA 0.164 4.504 4.340 0.000 0.000 0.211 61 Q C -1.327 174.744 176.000 0.118 0.000 0.861 61 Q CA -0.288 55.612 55.803 0.162 0.000 0.949 61 Q CB -0.219 28.624 28.738 0.176 0.000 1.115 61 Q HN 0.218 nan 8.270 nan 0.000 0.507 62 P HA 0.133 nan 4.420 nan 0.000 0.220 62 P C 1.197 178.585 177.300 0.147 0.000 1.154 62 P CA 1.644 64.807 63.100 0.106 0.000 0.830 62 P CB 0.073 31.811 31.700 0.063 0.000 0.803 63 A N -0.077 122.824 122.820 0.136 0.000 1.877 63 A HA -0.172 4.148 4.320 0.000 0.000 0.216 63 A C 2.178 179.882 177.584 0.200 0.000 1.186 63 A CA 1.498 53.640 52.037 0.175 0.000 0.620 63 A CB -1.621 17.461 19.000 0.137 0.000 0.822 63 A HN 0.170 nan 8.150 nan 0.000 0.443 64 L N -0.643 120.673 121.223 0.155 0.000 2.093 64 L HA -0.080 4.260 4.340 0.000 0.000 0.208 64 L C 2.391 179.308 176.870 0.078 0.000 1.085 64 L CA 2.216 57.121 54.840 0.109 0.000 0.755 64 L CB -0.220 41.893 42.059 0.090 0.000 0.904 64 L HN 0.439 nan 8.230 nan 0.000 0.435 65 K N -1.197 119.265 120.400 0.103 0.000 2.103 65 K HA -0.200 4.120 4.320 0.000 0.000 0.204 65 K C 2.106 178.763 176.600 0.095 0.000 1.052 65 K CA 1.483 57.815 56.287 0.074 0.000 0.945 65 K CB -0.238 32.314 32.500 0.087 0.000 0.722 65 K HN 0.322 nan 8.250 nan 0.000 0.443 66 F N 1.626 121.588 119.950 0.021 0.000 2.113 66 F HA -0.123 4.405 4.527 0.000 0.000 0.297 66 F C 1.417 177.181 175.800 -0.061 0.000 1.103 66 F CA 1.913 59.925 58.000 0.020 0.000 1.248 66 F CB -0.082 38.974 39.000 0.094 0.000 0.999 66 F HN 0.109 nan 8.300 nan 0.000 0.475 67 N N -0.278 118.454 118.700 0.053 0.000 2.290 67 N HA 0.018 4.758 4.740 0.000 0.000 0.179 67 N C 1.998 177.452 175.510 -0.094 0.000 1.016 67 N CA 0.902 53.932 53.050 -0.033 0.000 0.871 67 N CB -0.573 38.026 38.487 0.186 0.000 0.987 67 N HN 0.383 nan 8.380 nan 0.000 0.431 68 G N 0.195 108.956 108.800 -0.065 0.000 2.402 68 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 68 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 68 G C 1.551 176.373 174.900 -0.130 0.000 1.162 68 G CA 0.816 45.862 45.100 -0.088 0.000 0.777 68 G HN 0.375 nan 8.290 nan 0.000 0.539 69 G N 0.779 109.470 108.800 -0.182 0.000 2.422 69 G HA2 0.072 4.032 3.960 0.000 0.000 0.218 69 G HA3 0.072 4.032 3.960 0.000 0.000 0.218 69 G C 1.755 176.435 174.900 -0.367 0.000 1.146 69 G CA 1.317 46.266 45.100 -0.252 0.000 0.769 69 G HN 0.571 nan 8.290 nan 0.000 0.547 70 G N -0.094 108.389 108.800 -0.528 0.000 2.422 70 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 70 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 70 G C 1.598 176.359 174.900 -0.232 0.000 1.146 70 G CA 1.403 46.050 45.100 -0.755 0.000 0.769 70 G HN 0.549 nan 8.290 nan 0.000 0.547 71 H N 0.740 119.696 119.070 -0.190 0.000 2.326 71 H HA 0.116 4.672 4.556 -0.000 0.000 0.301 71 H C 2.507 177.799 175.328 -0.061 0.000 1.081 71 H CA 1.330 57.381 56.048 0.005 0.000 1.334 71 H CB -0.305 29.484 29.762 0.046 0.000 1.385 71 H HN 0.310 nan 8.280 nan 0.000 0.504 72 I N 0.376 120.801 120.570 -0.242 0.000 2.127 72 I HA -0.334 3.836 4.170 0.000 0.000 0.241 72 I C 2.097 178.008 176.117 -0.344 0.000 1.075 72 I CA 1.430 62.541 61.300 -0.315 0.000 1.334 72 I CB -0.376 37.464 38.000 -0.267 0.000 1.040 72 I HN 0.335 nan 8.210 nan 0.000 0.405 73 N N 0.366 118.793 118.700 -0.455 0.000 2.069 73 N HA -0.219 4.521 4.740 0.000 0.000 0.191 73 N C 1.847 176.954 175.510 -0.672 0.000 1.031 73 N CA 1.757 54.368 53.050 -0.730 0.000 0.852 73 N CB -0.755 36.916 38.487 -1.359 0.000 1.018 73 N HN 0.490 nan 8.380 nan 0.000 0.423 74 H N 0.022 118.780 119.070 -0.520 0.000 2.428 74 H HA 0.164 4.720 4.556 -0.000 0.000 0.296 74 H C 2.113 177.013 175.328 -0.714 0.000 1.062 74 H CA 1.132 56.776 56.048 -0.673 0.000 1.350 74 H CB 0.004 29.243 29.762 -0.872 0.000 1.403 74 H HN 0.115 nan 8.280 nan 0.000 0.533 75 S N -0.125 115.450 115.700 -0.210 0.000 2.382 75 S HA -0.094 4.376 4.470 0.000 0.000 0.228 75 S C 2.106 176.714 174.600 0.014 0.000 1.027 75 S CA 1.041 59.275 58.200 0.056 0.000 0.991 75 S CB -0.082 63.096 63.200 -0.036 0.000 0.823 75 S HN 0.322 nan 8.310 nan 0.000 0.469 76 I N 0.078 120.616 120.570 -0.053 0.000 2.333 76 I HA -0.108 4.062 4.170 0.000 0.000 0.246 76 I C 2.092 178.261 176.117 0.088 0.000 1.106 76 I CA 0.863 62.191 61.300 0.048 0.000 1.411 76 I CB -0.345 37.717 38.000 0.103 0.000 1.082 76 I HN 0.193 nan 8.210 nan 0.000 0.420 77 F N 1.455 121.289 119.950 -0.193 0.000 2.065 77 F HA -0.271 4.256 4.527 0.000 0.000 0.298 77 F C 2.145 177.921 175.800 -0.040 0.000 1.112 77 F CA 1.555 59.441 58.000 -0.190 0.000 1.212 77 F CB -0.789 38.001 39.000 -0.350 0.000 0.975 77 F HN 0.057 nan 8.300 nan 0.000 0.476 78 W N 0.117 121.500 121.300 0.137 0.000 2.321 78 W HA -0.270 4.390 4.660 -0.000 0.000 0.306 78 W C 2.701 179.258 176.519 0.062 0.000 1.217 78 W CA 1.382 58.761 57.345 0.057 0.000 1.257 78 W CB -1.311 28.203 29.460 0.090 0.000 1.145 78 W HN 0.123 nan 8.180 nan 0.000 0.509 79 T N -2.693 112.015 114.554 0.257 0.000 2.995 79 T HA -0.100 4.250 4.350 0.000 0.000 0.269 79 T C 1.161 175.913 174.700 0.087 0.000 1.091 79 T CA 1.335 63.540 62.100 0.175 0.000 1.128 79 T CB -0.752 68.200 68.868 0.141 0.000 0.891 79 T HN 0.279 nan 8.240 nan 0.000 0.492 80 N N 0.368 119.079 118.700 0.019 0.000 2.494 80 N HA 0.200 4.940 4.740 0.000 0.000 0.182 80 N C -0.154 175.250 175.510 -0.176 0.000 1.076 80 N CA 0.111 53.117 53.050 -0.074 0.000 0.908 80 N CB -0.066 38.379 38.487 -0.071 0.000 0.967 80 N HN 0.437 nan 8.380 nan 0.000 0.449 81 L N -0.711 120.427 121.223 -0.142 0.000 2.319 81 L HA 0.552 4.892 4.340 0.000 0.000 0.267 81 L C -0.227 176.540 176.870 -0.173 0.000 1.011 81 L CA -0.689 54.032 54.840 -0.200 0.000 0.818 81 L CB 2.032 43.946 42.059 -0.241 0.000 1.316 81 L HN -0.232 nan 8.230 nan 0.000 0.432 82 S N 0.188 115.726 115.700 -0.270 0.000 2.542 82 S HA 0.441 4.911 4.470 0.000 0.000 0.276 82 S C -2.394 172.045 174.600 -0.269 0.000 1.148 82 S CA -0.847 57.181 58.200 -0.286 0.000 0.886 82 S CB 2.004 65.142 63.200 -0.105 0.000 1.109 82 S HN 0.420 nan 8.310 nan 0.000 0.458 83 P HA 0.039 nan 4.420 nan 0.000 0.226 83 P C 0.204 177.470 177.300 -0.056 0.000 1.153 83 P CA 0.754 63.765 63.100 -0.148 0.000 0.777 83 P CB -0.045 31.580 31.700 -0.125 0.000 0.794 84 N N -0.101 118.571 118.700 -0.048 0.000 2.251 84 N HA 0.105 4.845 4.740 0.000 0.000 0.217 84 N C 1.173 176.687 175.510 0.007 0.000 1.124 84 N CA 0.139 53.186 53.050 -0.005 0.000 0.843 84 N CB 0.453 38.945 38.487 0.009 0.000 1.024 84 N HN 0.140 nan 8.380 nan 0.000 0.501 85 G N -0.479 108.309 108.800 -0.021 0.000 2.531 85 G HA2 0.566 4.526 3.960 0.000 0.000 0.253 85 G HA3 0.566 4.526 3.960 0.000 0.000 0.253 85 G C 0.464 175.392 174.900 0.046 0.000 1.439 85 G CA 0.229 45.327 45.100 -0.003 0.000 1.056 85 G HN 0.340 nan 8.290 nan 0.000 0.555 86 G N -2.822 106.029 108.800 0.085 0.000 2.685 86 G HA2 0.502 4.462 3.960 0.000 0.000 0.387 86 G HA3 0.502 4.462 3.960 0.000 0.000 0.387 86 G C 0.832 175.929 174.900 0.329 0.000 1.324 86 G CA 0.436 45.643 45.100 0.178 0.000 0.878 86 G HN 2.779 nan 8.290 nan 0.000 0.527 87 G N -0.996 107.965 108.800 0.268 0.000 2.553 87 G HA2 0.215 4.175 3.960 0.000 0.000 0.242 87 G HA3 0.215 4.175 3.960 0.000 0.000 0.242 87 G C -0.148 174.789 174.900 0.062 0.000 1.277 87 G CA 1.038 46.229 45.100 0.151 0.000 0.910 87 G HN 1.663 nan 8.290 nan 0.000 0.576 88 E N 1.026 121.026 120.200 -0.333 0.000 2.299 88 E HA 0.573 4.923 4.350 0.000 0.000 0.265 88 E C -2.344 173.664 176.600 -0.987 0.000 0.911 88 E CA -1.641 54.153 56.400 -1.011 0.000 0.789 88 E CB 2.576 31.614 29.700 -1.104 0.000 1.246 88 E HN 0.518 nan 8.360 nan 0.000 0.427 89 P HA 0.132 nan 4.420 nan 0.000 0.276 89 P C -1.217 175.789 177.300 -0.489 0.000 1.261 89 P CA -0.359 62.255 63.100 -0.810 0.000 0.800 89 P CB 0.826 31.985 31.700 -0.902 0.000 1.066 90 K N -0.929 119.303 120.400 -0.281 0.000 2.508 90 K HA 0.682 5.002 4.320 0.000 0.000 0.260 90 K C 0.011 176.530 176.600 -0.135 0.000 0.949 90 K CA -0.597 55.570 56.287 -0.199 0.000 0.834 90 K CB 1.532 33.946 32.500 -0.143 0.000 1.365 90 K HN 0.740 nan 8.250 nan 0.000 0.437 91 G N 1.686 110.420 108.800 -0.110 0.000 2.466 91 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 91 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 91 G C 0.372 175.227 174.900 -0.075 0.000 1.237 91 G CA 0.117 45.177 45.100 -0.068 0.000 0.954 91 G HN 0.698 nan 8.290 nan 0.000 0.580 92 E N -0.180 120.001 120.200 -0.031 0.000 2.204 92 E HA 0.020 4.370 4.350 0.000 0.000 0.194 92 E C 2.578 179.065 176.600 -0.188 0.000 0.989 92 E CA 0.887 57.282 56.400 -0.009 0.000 0.824 92 E CB 0.022 29.816 29.700 0.157 0.000 0.756 92 E HN 0.381 nan 8.360 nan 0.000 0.477 93 L N 0.724 121.754 121.223 -0.322 0.000 2.027 93 L HA -0.178 4.162 4.340 0.000 0.000 0.206 93 L C 2.431 179.070 176.870 -0.385 0.000 1.074 93 L CA 0.826 55.323 54.840 -0.571 0.000 0.745 93 L CB -0.117 41.711 42.059 -0.385 0.000 0.898 93 L HN 0.218 nan 8.230 nan 0.000 0.433 94 L N 0.114 121.157 121.223 -0.301 0.000 2.083 94 L HA -0.231 4.109 4.340 0.000 0.000 0.209 94 L C 2.364 179.135 176.870 -0.166 0.000 1.083 94 L CA 1.816 56.494 54.840 -0.270 0.000 0.752 94 L CB -0.656 41.230 42.059 -0.288 0.000 0.899 94 L HN 0.320 nan 8.230 nan 0.000 0.433 95 E N -0.555 119.566 120.200 -0.133 0.000 2.051 95 E HA -0.233 4.117 4.350 0.000 0.000 0.192 95 E C 2.068 178.640 176.600 -0.047 0.000 0.991 95 E CA 1.177 57.535 56.400 -0.069 0.000 0.799 95 E CB -0.139 29.538 29.700 -0.039 0.000 0.748 95 E HN 0.616 nan 8.360 nan 0.000 0.449 96 A N 0.983 123.758 122.820 -0.075 0.000 1.930 96 A HA -0.121 4.199 4.320 0.000 0.000 0.217 96 A C 2.132 179.713 177.584 -0.004 0.000 1.175 96 A CA 0.951 52.978 52.037 -0.017 0.000 0.627 96 A CB -0.506 18.473 19.000 -0.035 0.000 0.815 96 A HN 0.300 nan 8.150 nan 0.000 0.443 97 I N 0.435 120.969 120.570 -0.061 0.000 2.099 97 I HA -0.327 3.843 4.170 0.000 0.000 0.239 97 I C 2.469 178.674 176.117 0.146 0.000 1.066 97 I CA 2.101 63.414 61.300 0.022 0.000 1.324 97 I CB -0.310 37.594 38.000 -0.159 0.000 1.037 97 I HN 0.460 nan 8.210 nan 0.000 0.401 98 K N 0.758 121.200 120.400 0.069 0.000 2.362 98 K HA -0.161 4.159 4.320 0.000 0.000 0.200 98 K C 2.146 178.774 176.600 0.047 0.000 1.046 98 K CA 0.844 57.182 56.287 0.085 0.000 0.952 98 K CB -0.283 32.245 32.500 0.047 0.000 0.753 98 K HN 0.300 nan 8.250 nan 0.000 0.466 99 R N 1.181 121.692 120.500 0.019 0.000 2.093 99 R HA -0.077 4.263 4.340 0.000 0.000 0.224 99 R C 0.720 176.982 176.300 -0.063 0.000 1.101 99 R CA 1.504 57.599 56.100 -0.008 0.000 0.979 99 R CB 0.175 30.479 30.300 0.006 0.000 0.877 99 R HN 0.210 nan 8.270 nan 0.000 0.441 100 D N -1.143 119.182 120.400 -0.126 0.000 2.366 100 D HA 0.014 4.654 4.640 0.000 0.000 0.205 100 D C 0.511 176.424 176.300 -0.644 0.000 1.022 100 D CA 0.663 54.419 54.000 -0.406 0.000 0.868 100 D CB 0.380 40.846 40.800 -0.556 0.000 0.953 100 D HN 0.227 nan 8.370 nan 0.000 0.514 101 F N -0.821 119.144 119.950 0.024 0.000 2.798 101 F HA 0.318 4.845 4.527 -0.000 0.000 0.328 101 F C 1.818 177.644 175.800 0.043 0.000 1.098 101 F CA 0.066 58.100 58.000 0.058 0.000 1.172 101 F CB 1.375 40.462 39.000 0.145 0.000 1.072 101 F HN 0.009 nan 8.300 nan 0.000 0.555 102 G N 0.779 109.663 108.800 0.140 0.000 3.079 102 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 102 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 102 G C 0.321 175.280 174.900 0.098 0.000 1.335 102 G CA 0.173 45.328 45.100 0.092 0.000 0.822 102 G HN 0.738 nan 8.290 nan 0.000 0.545 103 S N -1.236 114.548 115.700 0.139 0.000 2.656 103 S HA 0.661 5.131 4.470 0.000 0.000 0.273 103 S C 0.337 175.050 174.600 0.189 0.000 1.168 103 S CA 0.391 58.667 58.200 0.127 0.000 0.817 103 S CB 1.276 64.523 63.200 0.078 0.000 1.146 103 S HN 1.303 nan 8.310 nan 0.000 0.475 104 F N 1.509 121.465 119.950 0.010 0.000 2.234 104 F HA 0.066 4.593 4.527 0.000 0.000 0.299 104 F C 1.429 177.227 175.800 -0.004 0.000 1.087 104 F CA 1.806 59.819 58.000 0.022 0.000 1.340 104 F CB -0.643 38.304 39.000 -0.089 0.000 1.031 104 F HN 0.695 nan 8.300 nan 0.000 0.500 105 D N 0.013 120.335 120.400 -0.130 0.000 2.117 105 D HA -0.129 4.511 4.640 0.000 0.000 0.198 105 D C 2.179 178.326 176.300 -0.255 0.000 0.982 105 D CA 1.387 55.216 54.000 -0.285 0.000 0.828 105 D CB -0.074 40.645 40.800 -0.135 0.000 0.967 105 D HN 0.257 nan 8.370 nan 0.000 0.464 106 K N -0.199 120.146 120.400 -0.092 0.000 2.057 106 K HA -0.124 4.196 4.320 0.000 0.000 0.207 106 K C 2.010 178.564 176.600 -0.078 0.000 1.049 106 K CA 0.783 57.046 56.287 -0.039 0.000 0.931 106 K CB -0.306 32.238 32.500 0.073 0.000 0.714 106 K HN 0.145 nan 8.250 nan 0.000 0.440 107 F N 2.882 122.703 119.950 -0.215 0.000 2.046 107 F HA -0.245 4.282 4.527 0.000 0.000 0.297 107 F C 2.237 177.773 175.800 -0.441 0.000 1.123 107 F CA 1.724 59.451 58.000 -0.455 0.000 1.199 107 F CB -0.436 38.296 39.000 -0.448 0.000 0.972 107 F HN -0.156 nan 8.300 nan 0.000 0.474 108 K N 0.224 119.952 120.400 -1.120 0.000 2.113 108 K HA -0.292 4.028 4.320 0.000 0.000 0.208 108 K C 2.229 178.422 176.600 -0.677 0.000 1.047 108 K CA 2.035 57.549 56.287 -1.289 0.000 0.928 108 K CB -0.455 31.135 32.500 -1.517 0.000 0.716 108 K HN 0.566 nan 8.250 nan 0.000 0.446 109 E N 0.345 120.260 120.200 -0.474 0.000 2.072 109 E HA -0.156 4.194 4.350 0.000 0.000 0.191 109 E C 1.741 178.225 176.600 -0.194 0.000 0.985 109 E CA 1.323 57.563 56.400 -0.266 0.000 0.801 109 E CB 0.215 29.802 29.700 -0.188 0.000 0.750 109 E HN 0.275 nan 8.360 nan 0.000 0.452 110 K N 0.029 120.308 120.400 -0.201 0.000 2.103 110 K HA -0.118 4.202 4.320 0.000 0.000 0.204 110 K C 2.106 178.629 176.600 -0.129 0.000 1.052 110 K CA 0.605 56.826 56.287 -0.109 0.000 0.945 110 K CB -0.075 32.415 32.500 -0.017 0.000 0.722 110 K HN 0.120 nan 8.250 nan 0.000 0.443 111 L N 1.388 122.453 121.223 -0.263 0.000 2.093 111 L HA -0.103 4.237 4.340 0.000 0.000 0.208 111 L C 1.909 178.718 176.870 -0.102 0.000 1.085 111 L CA 1.930 56.662 54.840 -0.179 0.000 0.755 111 L CB -0.778 41.104 42.059 -0.295 0.000 0.904 111 L HN 0.062 nan 8.230 nan 0.000 0.435 112 T N -0.117 114.394 114.554 -0.073 0.000 2.821 112 T HA -0.110 4.240 4.350 0.000 0.000 0.267 112 T C 1.893 176.549 174.700 -0.074 0.000 1.046 112 T CA 1.261 63.333 62.100 -0.046 0.000 1.139 112 T CB -0.394 68.478 68.868 0.006 0.000 0.871 112 T HN 0.501 nan 8.240 nan 0.000 0.454 113 A N 1.277 124.056 122.820 -0.068 0.000 1.930 113 A HA 0.223 4.543 4.320 0.000 0.000 0.217 113 A C 2.595 180.158 177.584 -0.035 0.000 1.175 113 A CA 1.671 53.679 52.037 -0.049 0.000 0.627 113 A CB -0.933 18.045 19.000 -0.038 0.000 0.815 113 A HN 0.495 nan 8.150 nan 0.000 0.443 114 A N -0.564 122.240 122.820 -0.027 0.000 1.930 114 A HA -0.010 4.310 4.320 0.000 0.000 0.217 114 A C 2.414 179.985 177.584 -0.021 0.000 1.175 114 A CA 1.937 53.973 52.037 -0.001 0.000 0.627 114 A CB -0.658 18.362 19.000 0.033 0.000 0.815 114 A HN 0.448 nan 8.150 nan 0.000 0.443 115 S N -0.381 115.281 115.700 -0.063 0.000 2.371 115 S HA -0.084 4.386 4.470 0.000 0.000 0.224 115 S C 1.809 176.351 174.600 -0.097 0.000 1.029 115 S CA 1.310 59.451 58.200 -0.098 0.000 0.978 115 S CB -0.360 62.739 63.200 -0.169 0.000 0.833 115 S HN 0.316 nan 8.310 nan 0.000 0.466 116 V N 1.720 121.576 119.914 -0.096 0.000 2.626 116 V HA -0.056 4.064 4.120 0.000 0.000 0.252 116 V C 2.428 178.486 176.094 -0.060 0.000 1.067 116 V CA 1.721 63.966 62.300 -0.092 0.000 1.081 116 V CB -1.206 30.564 31.823 -0.088 0.000 0.686 116 V HN 0.594 nan 8.190 nan 0.000 0.468 117 G N -0.243 108.531 108.800 -0.042 0.000 2.650 117 G HA2 -0.007 3.953 3.960 0.000 0.000 0.214 117 G HA3 -0.007 3.953 3.960 0.000 0.000 0.214 117 G C 0.671 175.560 174.900 -0.019 0.000 1.136 117 G CA 0.055 45.141 45.100 -0.024 0.000 0.789 117 G HN 0.379 nan 8.290 nan 0.000 0.536 118 V N 1.340 121.240 119.914 -0.023 0.000 2.557 118 V HA -0.003 4.117 4.120 0.000 0.000 0.301 118 V C 0.276 176.349 176.094 -0.035 0.000 1.026 118 V CA 0.316 62.605 62.300 -0.018 0.000 1.137 118 V CB 0.678 32.488 31.823 -0.021 0.000 0.917 118 V HN 0.392 nan 8.190 nan 0.000 0.484 119 Q N 4.094 123.876 119.800 -0.029 0.000 2.361 119 Q HA 0.514 4.854 4.340 0.000 0.000 0.250 119 Q C 0.878 176.834 176.000 -0.073 0.000 1.023 119 Q CA 0.636 56.414 55.803 -0.042 0.000 0.915 119 Q CB 1.072 29.794 28.738 -0.026 0.000 1.238 119 Q HN 1.128 nan 8.270 nan 0.000 0.451 120 G N 2.053 110.790 108.800 -0.104 0.000 2.508 120 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 120 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 120 G C -0.573 174.164 174.900 -0.272 0.000 1.287 120 G CA -0.657 44.336 45.100 -0.178 0.000 0.916 120 G HN 0.518 nan 8.290 nan 0.000 0.574 121 S N 0.437 115.854 115.700 -0.472 0.000 2.562 121 S HA 0.763 5.233 4.470 0.000 0.000 0.275 121 S C 0.713 175.058 174.600 -0.425 0.000 1.281 121 S CA 0.748 58.441 58.200 -0.845 0.000 1.045 121 S CB 1.176 63.186 63.200 -1.983 0.000 0.962 121 S HN 2.156 nan 8.310 nan 0.000 0.503 122 G N 0.638 109.319 108.800 -0.199 0.000 2.340 122 G HA2 0.509 4.469 3.960 0.000 0.000 0.299 122 G HA3 0.509 4.469 3.960 0.000 0.000 0.299 122 G C -2.586 172.398 174.900 0.139 0.000 1.291 122 G CA -0.875 44.334 45.100 0.183 0.000 0.841 122 G HN 0.552 nan 8.290 nan 0.000 0.500 123 W N -0.728 120.614 121.300 0.070 0.000 2.936 123 W HA 0.663 5.323 4.660 0.000 0.000 0.338 123 W C 0.254 176.668 176.519 -0.176 0.000 1.121 123 W CA -0.338 56.925 57.345 -0.136 0.000 1.209 123 W CB 2.573 31.942 29.460 -0.152 0.000 1.420 123 W HN 0.876 nan 8.180 nan 0.000 0.516 124 G N 1.022 109.732 108.800 -0.150 0.000 2.416 124 G HA2 0.616 4.576 3.960 0.000 0.000 0.324 124 G HA3 0.616 4.576 3.960 0.000 0.000 0.324 124 G C -2.200 172.553 174.900 -0.245 0.000 1.194 124 G CA -0.559 44.485 45.100 -0.094 0.000 0.922 124 G HN 0.447 nan 8.290 nan 0.000 0.467 125 W N 1.924 123.308 121.300 0.140 0.000 2.781 125 W HA 0.452 5.112 4.660 -0.000 0.000 0.333 125 W C -0.513 176.119 176.519 0.187 0.000 1.047 125 W CA -0.928 56.507 57.345 0.151 0.000 1.236 125 W CB 2.321 31.851 29.460 0.116 0.000 1.394 125 W HN 0.455 nan 8.180 nan 0.000 0.466 126 L N 4.393 125.903 121.223 0.478 0.000 2.281 126 L HA 0.837 5.177 4.340 0.000 0.000 0.285 126 L C 0.150 177.302 176.870 0.469 0.000 1.074 126 L CA 0.412 55.541 54.840 0.482 0.000 0.817 126 L CB 0.056 42.427 42.059 0.519 0.000 1.168 126 L HN 0.447 nan 8.230 nan 0.000 0.434 127 G N 3.531 112.578 108.800 0.413 0.000 2.630 127 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 127 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 127 G C -1.855 173.279 174.900 0.390 0.000 1.285 127 G CA -0.566 44.736 45.100 0.336 0.000 0.958 127 G HN 0.476 nan 8.290 nan 0.000 0.479 128 F N 1.286 121.339 119.950 0.171 0.000 2.458 128 F HA 0.501 5.028 4.527 0.000 0.000 0.336 128 F C -0.069 175.780 175.800 0.082 0.000 1.114 128 F CA -1.431 56.663 58.000 0.156 0.000 0.987 128 F CB 1.967 41.042 39.000 0.125 0.000 1.130 128 F HN 0.333 nan 8.300 nan 0.000 0.458 129 N N 6.091 124.420 118.700 -0.619 0.000 2.558 129 N HA 0.083 4.823 4.740 0.000 0.000 0.233 129 N C 0.894 175.920 175.510 -0.806 0.000 1.038 129 N CA 0.000 52.737 53.050 -0.522 0.000 0.934 129 N CB 0.728 38.964 38.487 -0.417 0.000 1.175 129 N HN 0.642 nan 8.380 nan 0.000 0.512 130 K N 2.121 122.264 120.400 -0.429 0.000 2.044 130 K HA -0.201 4.119 4.320 0.000 0.000 0.210 130 K C 1.343 177.815 176.600 -0.212 0.000 1.049 130 K CA 1.199 57.364 56.287 -0.204 0.000 0.927 130 K CB 0.003 32.507 32.500 0.005 0.000 0.713 130 K HN 0.690 nan 8.250 nan 0.000 0.443 131 E N 0.390 120.467 120.200 -0.205 0.000 2.012 131 E HA -0.201 4.149 4.350 0.000 0.000 0.197 131 E C 1.768 178.230 176.600 -0.229 0.000 1.007 131 E CA 1.192 57.490 56.400 -0.169 0.000 0.816 131 E CB 0.131 29.748 29.700 -0.139 0.000 0.762 131 E HN 0.082 nan 8.360 nan 0.000 0.451 132 R N -0.744 119.535 120.500 -0.369 0.000 2.276 132 R HA 0.034 4.374 4.340 0.000 0.000 0.203 132 R C 1.364 177.354 176.300 -0.517 0.000 1.017 132 R CA 0.834 56.649 56.100 -0.476 0.000 1.010 132 R CB -0.296 29.550 30.300 -0.757 0.000 0.900 132 R HN 0.447 nan 8.270 nan 0.000 0.469 133 G N 2.438 110.908 108.800 -0.549 0.000 2.221 133 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 133 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 133 G C -0.043 174.695 174.900 -0.269 0.000 1.041 133 G CA 0.976 45.844 45.100 -0.386 0.000 0.807 133 G HN 0.720 nan 8.290 nan 0.000 0.502 134 H N -2.659 116.189 119.070 -0.371 0.000 2.946 134 H HA 0.713 5.269 4.556 0.000 0.000 0.365 134 H C -0.003 175.271 175.328 -0.089 0.000 1.197 134 H CA -1.569 54.411 56.048 -0.115 0.000 1.131 134 H CB 1.330 31.034 29.762 -0.097 0.000 1.849 134 H HN 0.104 nan 8.280 nan 0.000 0.555 135 L N 1.026 122.446 121.223 0.329 0.000 2.452 135 L HA 0.214 4.554 4.340 0.000 0.000 0.267 135 L C 0.094 177.129 176.870 0.276 0.000 1.188 135 L CA 0.206 55.273 54.840 0.379 0.000 0.821 135 L CB 0.837 43.163 42.059 0.444 0.000 1.102 135 L HN 0.617 nan 8.230 nan 0.000 0.470 136 Q N 1.712 121.756 119.800 0.406 0.000 2.353 136 Q HA 0.499 4.839 4.340 0.000 0.000 0.275 136 Q C -1.556 174.713 176.000 0.448 0.000 1.029 136 Q CA -0.576 55.446 55.803 0.364 0.000 0.848 136 Q CB 2.588 31.473 28.738 0.245 0.000 1.390 136 Q HN 0.508 nan 8.270 nan 0.000 0.401 137 I N 2.294 123.135 120.570 0.451 0.000 2.359 137 I HA 0.748 4.918 4.170 0.000 0.000 0.294 137 I C -0.322 175.959 176.117 0.274 0.000 0.987 137 I CA -0.409 61.111 61.300 0.367 0.000 1.225 137 I CB 1.620 39.813 38.000 0.322 0.000 1.366 137 I HN 0.663 nan 8.210 nan 0.000 0.466 138 A N 4.933 127.923 122.820 0.284 0.000 2.556 138 A HA 0.945 5.265 4.320 0.000 0.000 0.294 138 A C -1.306 176.451 177.584 0.288 0.000 1.091 138 A CA -0.624 51.560 52.037 0.245 0.000 0.704 138 A CB 1.836 20.963 19.000 0.211 0.000 1.300 138 A HN 0.750 nan 8.150 nan 0.000 0.406 139 A N 0.020 122.980 122.820 0.233 0.000 2.371 139 A HA 0.661 4.981 4.320 0.000 0.000 0.311 139 A C -0.648 177.087 177.584 0.253 0.000 1.068 139 A CA -0.391 51.791 52.037 0.243 0.000 0.744 139 A CB 0.724 19.811 19.000 0.145 0.000 1.239 139 A HN 1.226 nan 8.150 nan 0.000 0.435 140 C N 3.410 122.914 119.300 0.341 0.000 2.456 140 C HA 0.758 5.218 4.460 0.000 0.000 0.325 140 C C -2.392 172.768 174.990 0.284 0.000 1.217 140 C CA -1.088 58.104 59.018 0.290 0.000 1.687 140 C CB 1.575 29.504 27.740 0.316 0.000 2.270 140 C HN 0.732 nan 8.230 nan 0.000 0.499 141 P HA 0.209 nan 4.420 nan 0.000 0.279 141 P C -0.068 177.411 177.300 0.297 0.000 1.239 141 P CA 0.518 63.734 63.100 0.193 0.000 0.789 141 P CB 0.565 32.342 31.700 0.128 0.000 0.933 142 N N 2.001 120.902 118.700 0.335 0.000 1.149 142 N HA -0.236 4.504 4.740 0.000 0.000 0.118 142 N C 0.759 176.712 175.510 0.740 0.000 0.756 142 N CA 1.079 54.498 53.050 0.616 0.000 0.861 142 N CB -1.282 37.532 38.487 0.545 0.000 1.099 142 N HN 0.563 nan 8.380 nan 0.000 0.597 143 Q N 1.078 121.171 119.800 0.489 0.000 2.188 143 Q HA 0.186 4.526 4.340 0.000 0.000 0.212 143 Q C -0.906 175.086 176.000 -0.012 0.000 0.846 143 Q CA -0.025 55.839 55.803 0.102 0.000 0.989 143 Q CB -0.190 28.313 28.738 -0.391 0.000 1.114 143 Q HN 0.424 nan 8.270 nan 0.000 0.488 144 D N 4.090 124.552 120.400 0.103 0.000 2.479 144 D HA 0.015 4.655 4.640 0.000 0.000 0.257 144 D C -2.095 174.152 176.300 -0.089 0.000 1.230 144 D CA -0.723 53.292 54.000 0.025 0.000 0.912 144 D CB 0.579 41.425 40.800 0.077 0.000 1.130 144 D HN 0.118 nan 8.370 nan 0.000 0.515 145 P HA -0.023 nan 4.420 nan 0.000 0.271 145 P C 0.805 177.893 177.300 -0.355 0.000 1.218 145 P CA -0.618 62.293 63.100 -0.316 0.000 0.780 145 P CB 1.139 32.674 31.700 -0.274 0.000 0.901 146 L N 3.074 123.924 121.223 -0.622 0.000 1.973 146 L HA -0.179 4.161 4.340 0.000 0.000 0.208 146 L C 2.727 179.381 176.870 -0.361 0.000 1.073 146 L CA 2.027 56.487 54.840 -0.632 0.000 0.746 146 L CB -1.382 39.980 42.059 -1.162 0.000 0.891 146 L HN 0.435 nan 8.230 nan 0.000 0.433 147 Q N -0.868 118.724 119.800 -0.347 0.000 2.050 147 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 147 Q C 2.005 177.915 176.000 -0.150 0.000 0.980 147 Q CA 1.763 57.442 55.803 -0.208 0.000 0.840 147 Q CB -0.583 28.045 28.738 -0.184 0.000 0.898 147 Q HN 0.663 nan 8.270 nan 0.000 0.424 148 G N -0.624 108.082 108.800 -0.157 0.000 2.470 148 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 148 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 148 G C 1.325 176.175 174.900 -0.084 0.000 1.121 148 G CA 1.465 46.499 45.100 -0.109 0.000 0.766 148 G HN 0.573 nan 8.290 nan 0.000 0.553 149 T N -5.250 109.247 114.554 -0.094 0.000 2.985 149 T HA 0.210 4.560 4.350 0.000 0.000 0.254 149 T C 1.843 176.514 174.700 -0.048 0.000 1.021 149 T CA 1.157 63.222 62.100 -0.057 0.000 0.957 149 T CB 0.628 69.472 68.868 -0.041 0.000 1.047 149 T HN 0.013 nan 8.240 nan 0.000 0.511 150 T N -0.148 114.364 114.554 -0.071 0.000 2.964 150 T HA 0.498 4.848 4.350 0.000 0.000 0.250 150 T C 1.660 176.330 174.700 -0.050 0.000 0.982 150 T CA 0.569 62.639 62.100 -0.050 0.000 0.959 150 T CB 0.282 69.119 68.868 -0.052 0.000 1.141 150 T HN 0.629 nan 8.240 nan 0.000 0.494 151 G N 1.606 110.364 108.800 -0.069 0.000 2.268 151 G HA2 -0.213 3.747 3.960 0.000 0.000 0.240 151 G HA3 -0.213 3.747 3.960 0.000 0.000 0.240 151 G C 0.129 174.995 174.900 -0.056 0.000 1.010 151 G CA -0.072 44.993 45.100 -0.058 0.000 0.618 151 G HN 0.487 nan 8.290 nan 0.000 0.516 152 L N 1.944 123.132 121.223 -0.057 0.000 2.461 152 L HA 0.354 4.694 4.340 0.000 0.000 0.272 152 L C 0.900 177.746 176.870 -0.039 0.000 1.197 152 L CA -0.711 54.112 54.840 -0.029 0.000 0.836 152 L CB 0.489 42.549 42.059 0.001 0.000 1.105 152 L HN 0.039 nan 8.230 nan 0.000 0.477 153 I N 4.484 125.084 120.570 0.049 0.000 2.352 153 I HA 0.198 4.368 4.170 0.000 0.000 0.290 153 I C -1.900 174.249 176.117 0.054 0.000 1.036 153 I CA -2.242 59.089 61.300 0.052 0.000 1.336 153 I CB 0.787 38.882 38.000 0.157 0.000 1.407 153 I HN 0.294 nan 8.210 nan 0.000 0.497 154 P HA 0.186 nan 4.420 nan 0.000 0.271 154 P C 0.138 177.535 177.300 0.161 0.000 1.220 154 P CA -0.057 63.011 63.100 -0.054 0.000 0.768 154 P CB 1.624 33.068 31.700 -0.427 0.000 0.848 155 L N 2.218 123.629 121.223 0.314 0.000 2.624 155 L HA 0.330 4.670 4.340 0.000 0.000 0.222 155 L C 0.582 177.645 176.870 0.321 0.000 1.046 155 L CA 0.224 55.245 54.840 0.303 0.000 0.872 155 L CB 0.225 42.484 42.059 0.334 0.000 1.190 155 L HN 0.277 nan 8.230 nan 0.000 0.487 156 L N 0.148 121.617 121.223 0.411 0.000 2.526 156 L HA 0.765 5.105 4.340 0.000 0.000 0.263 156 L C -0.890 176.082 176.870 0.171 0.000 0.943 156 L CA -0.202 54.798 54.840 0.267 0.000 0.859 156 L CB 1.899 44.071 42.059 0.189 0.000 1.313 156 L HN -0.069 nan 8.230 nan 0.000 0.406 157 G N 5.315 114.043 108.800 -0.120 0.000 2.513 157 G HA2 0.661 4.621 3.960 0.000 0.000 0.317 157 G HA3 0.661 4.621 3.960 0.000 0.000 0.317 157 G C -1.366 173.373 174.900 -0.268 0.000 1.277 157 G CA -0.441 44.196 45.100 -0.772 0.000 0.955 157 G HN 0.411 nan 8.290 nan 0.000 0.484 158 I N 2.402 122.720 120.570 -0.421 0.000 2.354 158 I HA 0.208 4.378 4.170 0.000 0.000 0.286 158 I C -0.721 174.996 176.117 -0.666 0.000 1.007 158 I CA -0.984 60.087 61.300 -0.381 0.000 1.167 158 I CB 1.451 39.215 38.000 -0.395 0.000 1.320 158 I HN 0.388 nan 8.210 nan 0.000 0.458 159 D N 6.398 126.094 120.400 -1.173 0.000 2.339 159 D HA 0.157 4.797 4.640 0.000 0.000 0.256 159 D C 0.702 176.589 176.300 -0.689 0.000 1.214 159 D CA -0.067 52.875 54.000 -1.763 0.000 0.877 159 D CB 1.195 40.691 40.800 -2.174 0.000 1.111 159 D HN 0.363 nan 8.370 nan 0.000 0.478 160 V N 1.719 121.324 119.914 -0.516 0.000 3.099 160 V HA 0.393 4.513 4.120 0.000 0.000 0.356 160 V C 0.065 176.139 176.094 -0.032 0.000 1.364 160 V CA -1.053 61.162 62.300 -0.143 0.000 1.229 160 V CB -1.147 30.598 31.823 -0.129 0.000 1.227 160 V HN 0.269 nan 8.190 nan 0.000 0.493 161 W N 0.516 121.532 121.300 -0.473 0.000 2.218 161 W HA 0.651 5.312 4.660 0.000 0.000 0.326 161 W C 1.633 177.815 176.519 -0.561 0.000 1.276 161 W CA 0.217 57.232 57.345 -0.550 0.000 1.210 161 W CB 1.458 30.335 29.460 -0.973 0.000 1.143 161 W HN 0.216 nan 8.180 nan 0.000 0.563 162 A N 2.031 124.633 122.820 -0.363 0.000 1.986 162 A HA -0.276 4.044 4.320 0.000 0.000 0.220 162 A C 1.835 179.079 177.584 -0.567 0.000 1.171 162 A CA 2.048 53.712 52.037 -0.621 0.000 0.640 162 A CB -1.369 17.348 19.000 -0.472 0.000 0.811 162 A HN 0.849 nan 8.150 nan 0.000 0.451 163 H N -2.685 116.191 119.070 -0.323 0.000 2.567 163 H HA 0.374 4.930 4.556 0.000 0.000 0.276 163 H C 1.476 176.516 175.328 -0.480 0.000 1.016 163 H CA 0.570 56.384 56.048 -0.390 0.000 1.186 163 H CB -0.022 29.356 29.762 -0.639 0.000 1.351 163 H HN 0.421 nan 8.280 nan 0.000 0.605 164 A N 0.437 123.102 122.820 -0.257 0.000 2.220 164 A HA 0.103 4.423 4.320 0.000 0.000 0.211 164 A C 1.166 178.650 177.584 -0.168 0.000 1.176 164 A CA 0.209 52.135 52.037 -0.184 0.000 0.834 164 A CB -0.215 18.697 19.000 -0.146 0.000 0.868 164 A HN 0.715 nan 8.150 nan 0.000 0.488 165 Y N -7.238 112.882 120.300 -0.300 0.000 2.506 165 Y HA 0.256 4.806 4.550 -0.000 0.000 0.290 165 Y C 1.446 177.343 175.900 -0.006 0.000 1.003 165 Y CA -0.287 57.665 58.100 -0.246 0.000 1.082 165 Y CB -0.277 37.671 38.460 -0.854 0.000 1.399 165 Y HN -0.039 nan 8.280 nan 0.000 0.586 166 Y N 2.048 121.880 120.300 -0.780 0.000 2.114 166 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 166 Y C 2.123 177.946 175.900 -0.128 0.000 1.165 166 Y CA 2.610 60.468 58.100 -0.405 0.000 1.148 166 Y CB -0.238 37.944 38.460 -0.464 0.000 0.972 166 Y HN 0.262 nan 8.280 nan 0.000 0.504 167 L N -0.340 120.895 121.223 0.020 0.000 2.187 167 L HA -0.275 4.065 4.340 0.000 0.000 0.213 167 L C 2.480 179.297 176.870 -0.089 0.000 1.100 167 L CA 1.924 56.764 54.840 -0.000 0.000 0.765 167 L CB -0.378 41.691 42.059 0.017 0.000 0.904 167 L HN 0.377 nan 8.230 nan 0.000 0.437 168 Q N -1.213 118.514 119.800 -0.122 0.000 2.287 168 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 168 Q C 1.377 177.118 176.000 -0.431 0.000 0.946 168 Q CA 0.706 56.330 55.803 -0.298 0.000 0.868 168 Q CB 0.204 28.713 28.738 -0.382 0.000 0.967 168 Q HN 0.479 nan 8.270 nan 0.000 0.516 169 Y N 0.232 120.533 120.300 0.001 0.000 2.467 169 Y HA 0.258 4.808 4.550 -0.000 0.000 0.250 169 Y C 0.344 176.168 175.900 -0.126 0.000 1.155 169 Y CA -0.456 57.648 58.100 0.006 0.000 1.249 169 Y CB 0.672 39.206 38.460 0.123 0.000 1.146 169 Y HN -0.004 nan 8.280 nan 0.000 0.524 170 K N 0.535 120.745 120.400 -0.316 0.000 1.939 170 K HA -0.318 4.002 4.320 0.000 0.000 0.165 170 K C 0.926 177.179 176.600 -0.578 0.000 1.508 170 K CA 1.747 57.505 56.287 -0.882 0.000 0.525 170 K CB -1.281 30.961 32.500 -0.431 0.000 0.615 170 K HN 0.449 nan 8.250 nan 0.000 0.888 171 N N 0.876 119.431 118.700 -0.242 0.000 2.571 171 N HA -0.048 4.692 4.740 0.000 0.000 0.189 171 N C 0.001 175.574 175.510 0.105 0.000 1.154 171 N CA 0.973 54.091 53.050 0.113 0.000 0.907 171 N CB 0.004 38.564 38.487 0.122 0.000 0.977 171 N HN 0.176 nan 8.380 nan 0.000 0.449 172 V N 1.898 121.853 119.914 0.069 0.000 2.162 172 V HA 0.206 4.326 4.120 0.000 0.000 0.255 172 V C 1.588 177.653 176.094 -0.048 0.000 1.304 172 V CA -0.440 61.880 62.300 0.033 0.000 1.198 172 V CB -0.373 31.482 31.823 0.053 0.000 1.333 172 V HN 0.130 nan 8.190 nan 0.000 0.493 173 R N 2.785 123.196 120.500 -0.148 0.000 2.105 173 R HA -0.137 4.203 4.340 0.000 0.000 0.239 173 R C -0.457 175.701 176.300 -0.237 0.000 1.135 173 R CA 1.721 57.612 56.100 -0.350 0.000 0.967 173 R CB -1.008 29.097 30.300 -0.325 0.000 0.861 173 R HN 0.517 nan 8.270 nan 0.000 0.442 174 P HA -0.153 nan 4.420 nan 0.000 0.216 174 P C 0.375 177.583 177.300 -0.154 0.000 1.150 174 P CA 1.354 64.378 63.100 -0.128 0.000 0.843 174 P CB 0.019 31.675 31.700 -0.073 0.000 0.787 175 D N -2.171 118.137 120.400 -0.153 0.000 2.149 175 D HA -0.163 4.477 4.640 0.000 0.000 0.201 175 D C 1.881 177.858 176.300 -0.538 0.000 0.972 175 D CA 0.984 54.868 54.000 -0.192 0.000 0.835 175 D CB -0.929 39.873 40.800 0.003 0.000 0.966 175 D HN 0.276 nan 8.370 nan 0.000 0.476 176 Y N 1.110 120.896 120.300 -0.856 0.000 2.145 176 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 176 Y C 2.102 177.664 175.900 -0.563 0.000 1.145 176 Y CA 1.066 58.566 58.100 -0.999 0.000 1.148 176 Y CB -0.083 37.925 38.460 -0.753 0.000 0.981 176 Y HN -0.128 nan 8.280 nan 0.000 0.507 177 L N 1.443 122.262 121.223 -0.673 0.000 2.083 177 L HA -0.221 4.119 4.340 0.000 0.000 0.209 177 L C 2.428 179.042 176.870 -0.427 0.000 1.083 177 L CA 2.252 56.691 54.840 -0.669 0.000 0.752 177 L CB -1.224 40.610 42.059 -0.376 0.000 0.899 177 L HN 0.401 nan 8.230 nan 0.000 0.433 178 K N -0.187 120.096 120.400 -0.195 0.000 2.097 178 K HA -0.132 4.188 4.320 0.000 0.000 0.205 178 K C 1.994 178.611 176.600 0.028 0.000 1.050 178 K CA 1.346 57.656 56.287 0.039 0.000 0.938 178 K CB 0.099 32.599 32.500 0.000 0.000 0.718 178 K HN 0.205 nan 8.250 nan 0.000 0.442 179 A N 1.541 124.284 122.820 -0.129 0.000 1.897 179 A HA -0.068 4.252 4.320 0.000 0.000 0.215 179 A C 2.101 179.596 177.584 -0.149 0.000 1.181 179 A CA 1.066 53.086 52.037 -0.028 0.000 0.620 179 A CB -0.536 18.517 19.000 0.088 0.000 0.821 179 A HN 0.464 nan 8.150 nan 0.000 0.443 180 I N -1.460 118.884 120.570 -0.378 0.000 2.423 180 I HA -0.282 3.888 4.170 0.000 0.000 0.254 180 I C 2.008 177.879 176.117 -0.409 0.000 1.151 180 I CA 1.163 62.197 61.300 -0.444 0.000 1.421 180 I CB -0.115 37.460 38.000 -0.708 0.000 1.079 180 I HN 0.618 nan 8.210 nan 0.000 0.431 181 W N 0.898 122.067 121.300 -0.218 0.000 2.364 181 W HA -0.199 4.461 4.660 -0.000 0.000 0.281 181 W C 2.113 178.563 176.519 -0.114 0.000 1.219 181 W CA 0.483 57.753 57.345 -0.126 0.000 1.220 181 W CB -0.521 28.901 29.460 -0.063 0.000 1.127 181 W HN 0.184 nan 8.180 nan 0.000 0.556 182 N N 0.073 118.741 118.700 -0.053 0.000 2.515 182 N HA -0.067 4.673 4.740 0.000 0.000 0.185 182 N C 1.216 176.587 175.510 -0.232 0.000 1.109 182 N CA 1.480 54.401 53.050 -0.215 0.000 0.903 182 N CB 0.029 38.124 38.487 -0.654 0.000 0.969 182 N HN 0.255 nan 8.380 nan 0.000 0.450 183 V N -2.601 117.186 119.914 -0.212 0.000 3.252 183 V HA 0.406 4.526 4.120 0.000 0.000 0.320 183 V C 0.461 176.428 176.094 -0.210 0.000 1.459 183 V CA -0.456 61.739 62.300 -0.176 0.000 1.095 183 V CB -0.220 31.516 31.823 -0.145 0.000 0.997 183 V HN -0.103 nan 8.190 nan 0.000 0.469 184 I N 2.820 123.242 120.570 -0.247 0.000 2.556 184 I HA 0.207 4.377 4.170 0.000 0.000 0.284 184 I C 0.464 176.350 176.117 -0.386 0.000 1.114 184 I CA 0.245 61.301 61.300 -0.406 0.000 1.418 184 I CB 0.662 38.287 38.000 -0.625 0.000 1.394 184 I HN 0.203 nan 8.210 nan 0.000 0.552 185 N N 6.415 124.933 118.700 -0.303 0.000 2.719 185 N HA 0.061 4.801 4.740 0.000 0.000 0.243 185 N C 0.363 175.821 175.510 -0.087 0.000 1.104 185 N CA -0.113 52.856 53.050 -0.135 0.000 0.981 185 N CB 0.186 38.638 38.487 -0.059 0.000 1.290 185 N HN 0.494 nan 8.380 nan 0.000 0.513 186 W N 1.388 122.723 121.300 0.059 0.000 2.465 186 W HA -0.026 4.634 4.660 -0.000 0.000 0.268 186 W C 1.977 178.521 176.519 0.042 0.000 1.242 186 W CA 0.052 57.434 57.345 0.061 0.000 1.248 186 W CB 0.315 29.797 29.460 0.038 0.000 1.118 186 W HN 0.582 nan 8.180 nan 0.000 0.587 187 E N 0.677 121.017 120.200 0.233 0.000 2.150 187 E HA -0.250 4.100 4.350 0.000 0.000 0.193 187 E C 2.095 178.774 176.600 0.131 0.000 0.985 187 E CA 1.204 57.695 56.400 0.153 0.000 0.814 187 E CB -0.357 29.407 29.700 0.106 0.000 0.752 187 E HN 0.249 nan 8.360 nan 0.000 0.466 188 N N 0.106 118.874 118.700 0.114 0.000 2.207 188 N HA -0.117 4.623 4.740 0.000 0.000 0.182 188 N C 1.884 177.471 175.510 0.128 0.000 1.020 188 N CA 1.213 54.323 53.050 0.101 0.000 0.858 188 N CB 0.189 38.721 38.487 0.075 0.000 0.991 188 N HN 0.066 nan 8.380 nan 0.000 0.427 189 V N 1.165 121.172 119.914 0.155 0.000 2.392 189 V HA -0.180 3.940 4.120 0.000 0.000 0.249 189 V C 2.323 178.562 176.094 0.242 0.000 1.059 189 V CA 1.976 64.405 62.300 0.214 0.000 1.051 189 V CB -1.067 30.931 31.823 0.291 0.000 0.658 189 V HN 0.388 nan 8.190 nan 0.000 0.455 190 T N -0.782 113.910 114.554 0.229 0.000 2.777 190 T HA -0.185 4.165 4.350 0.000 0.000 0.266 190 T C 1.838 176.649 174.700 0.184 0.000 1.040 190 T CA 1.526 63.744 62.100 0.196 0.000 1.141 190 T CB -0.171 68.781 68.868 0.141 0.000 0.868 190 T HN 0.558 nan 8.240 nan 0.000 0.444 191 E N 0.989 121.271 120.200 0.135 0.000 2.049 191 E HA -0.184 4.166 4.350 0.000 0.000 0.198 191 E C 2.528 179.177 176.600 0.082 0.000 1.007 191 E CA 1.146 57.602 56.400 0.094 0.000 0.809 191 E CB -0.041 29.706 29.700 0.078 0.000 0.749 191 E HN 0.322 nan 8.360 nan 0.000 0.450 192 R N -0.728 119.834 120.500 0.104 0.000 2.103 192 R HA -0.229 4.111 4.340 0.000 0.000 0.242 192 R C 2.331 178.667 176.300 0.059 0.000 1.142 192 R CA 1.933 58.085 56.100 0.086 0.000 0.960 192 R CB -0.452 29.924 30.300 0.126 0.000 0.858 192 R HN 0.361 nan 8.270 nan 0.000 0.439 193 Y N 0.239 120.526 120.300 -0.021 0.000 2.163 193 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 193 Y C 2.104 177.894 175.900 -0.183 0.000 1.136 193 Y CA 1.371 59.403 58.100 -0.113 0.000 1.147 193 Y CB 0.061 38.493 38.460 -0.046 0.000 0.987 193 Y HN -0.073 nan 8.280 nan 0.000 0.509 194 M N 0.263 119.817 119.600 -0.076 0.000 2.213 194 M HA -0.110 4.370 4.480 0.000 0.000 0.263 194 M C 2.318 178.495 176.300 -0.205 0.000 1.062 194 M CA 1.419 56.625 55.300 -0.156 0.000 1.105 194 M CB -1.727 30.873 32.600 0.001 0.000 1.385 194 M HN 0.490 nan 8.290 nan 0.000 0.417 195 A N -0.674 122.056 122.820 -0.150 0.000 2.172 195 A HA -0.044 4.276 4.320 0.000 0.000 0.216 195 A C 1.426 178.903 177.584 -0.178 0.000 1.154 195 A CA 0.432 52.396 52.037 -0.122 0.000 0.701 195 A CB -0.654 18.308 19.000 -0.063 0.000 0.789 195 A HN 0.484 nan 8.150 nan 0.000 0.465 196 C N 0.000 119.099 119.300 -0.334 0.000 2.653 196 C HA 0.000 4.460 4.460 0.000 0.000 0.325 196 C CA 0.000 58.785 59.018 -0.389 0.000 1.963 196 C CB 0.000 27.254 27.740 -0.809 0.000 2.134 196 C HN 0.000 nan 8.230 nan 0.000 0.568