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 1s1j_1_B DATA FIRST_RESID 7 DATA SEQUENCE KEAVIIMNVA AHHGSELNGE LLLNSIQQAG FIFGDMNIYH RHLSPDGSGP DATA SEQUENCE ALFSLANMVK PGTFDPEMKD FTTPGVTIFM QVPSYGDELQ LFKLMLQSAQ DATA SEQUENCE HIADEVGGVV LDDQRRMMTP QKLREYQDII REVKDANA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.598 176.600 -0.004 0.000 0.988 7 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 7 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 8 E N -0.185 120.016 120.200 0.002 0.000 2.390 8 E HA 0.792 5.140 4.350 -0.003 0.000 0.277 8 E C -2.127 174.482 176.600 0.016 0.000 0.939 8 E CA -0.389 56.016 56.400 0.008 0.000 0.769 8 E CB 2.623 32.329 29.700 0.010 0.000 1.251 8 E HN 0.901 nan 8.360 nan 0.000 0.450 9 A N 1.501 124.337 122.820 0.028 0.000 2.597 9 A HA 0.646 4.964 4.320 -0.003 0.000 0.292 9 A C -1.738 175.886 177.584 0.067 0.000 1.057 9 A CA -0.391 51.670 52.037 0.040 0.000 0.674 9 A CB 1.557 20.575 19.000 0.030 0.000 1.278 9 A HN 0.610 nan 8.150 nan 0.000 0.416 10 V N 2.621 122.586 119.914 0.086 0.000 2.487 10 V HA 0.605 4.723 4.120 -0.003 0.000 0.298 10 V C -1.176 175.009 176.094 0.152 0.000 1.028 10 V CA -0.815 61.564 62.300 0.133 0.000 0.860 10 V CB 1.289 33.194 31.823 0.137 0.000 0.991 10 V HN 0.695 nan 8.190 nan 0.000 0.427 11 I N 7.968 128.639 120.570 0.168 0.000 2.312 11 I HA 0.442 4.610 4.170 -0.003 0.000 0.291 11 I C 0.004 176.238 176.117 0.195 0.000 1.031 11 I CA -0.019 61.381 61.300 0.167 0.000 1.293 11 I CB 0.978 39.019 38.000 0.068 0.000 1.403 11 I HN 0.474 nan 8.210 nan 0.000 0.484 12 I N 7.838 128.557 120.570 0.248 0.000 2.436 12 I HA 0.486 4.653 4.170 -0.003 0.000 0.289 12 I C 0.029 176.277 176.117 0.220 0.000 1.010 12 I CA -0.545 60.893 61.300 0.230 0.000 1.098 12 I CB 1.806 39.921 38.000 0.192 0.000 1.266 12 I HN 0.554 nan 8.210 nan 0.000 0.434 13 M N 4.594 124.279 119.600 0.141 0.000 2.704 13 M HA 0.655 5.133 4.480 -0.003 0.000 0.284 13 M C -1.801 174.556 176.300 0.095 0.000 1.275 13 M CA -0.798 54.570 55.300 0.114 0.000 0.811 13 M CB 2.792 35.395 32.600 0.006 0.000 1.741 13 M HN 0.319 nan 8.290 nan 0.000 0.458 14 N N -0.078 118.664 118.700 0.071 0.000 2.455 14 N HA 0.706 5.444 4.740 -0.003 0.000 0.278 14 N C -1.879 173.644 175.510 0.020 0.000 1.291 14 N CA -0.560 52.521 53.050 0.052 0.000 0.780 14 N CB 3.111 41.627 38.487 0.049 0.000 1.520 14 N HN 0.507 nan 8.380 nan 0.000 0.486 15 V N 0.835 120.755 119.914 0.010 0.000 2.409 15 V HA 0.694 4.812 4.120 -0.003 0.000 0.290 15 V C -0.449 175.626 176.094 -0.032 0.000 1.017 15 V CA -0.492 61.797 62.300 -0.019 0.000 0.841 15 V CB 1.013 32.825 31.823 -0.018 0.000 1.003 15 V HN 0.868 nan 8.190 nan 0.000 0.426 16 A N 3.948 126.725 122.820 -0.070 0.000 2.386 16 A HA 1.015 5.333 4.320 -0.003 0.000 0.308 16 A C -0.003 177.485 177.584 -0.161 0.000 1.128 16 A CA -0.269 51.712 52.037 -0.093 0.000 0.789 16 A CB 1.687 20.629 19.000 -0.096 0.000 1.325 16 A HN 1.225 nan 8.150 nan 0.000 0.437 17 A N -0.092 122.641 122.820 -0.144 0.000 2.304 17 A HA 0.574 4.892 4.320 -0.003 0.000 0.271 17 A C -0.070 177.405 177.584 -0.183 0.000 1.091 17 A CA -0.310 51.630 52.037 -0.162 0.000 0.812 17 A CB -0.313 18.642 19.000 -0.075 0.000 1.056 17 A HN 0.917 nan 8.150 nan 0.000 0.489 18 H N 0.830 119.879 119.070 -0.036 0.000 2.771 18 H HA 0.111 4.665 4.556 -0.003 0.000 0.364 18 H C 0.347 175.667 175.328 -0.012 0.000 1.133 18 H CA 0.352 56.390 56.048 -0.017 0.000 1.423 18 H CB 0.264 30.034 29.762 0.014 0.000 1.425 18 H HN 0.644 nan 8.280 nan 0.000 0.606 19 H N 1.111 120.263 119.070 0.137 0.000 3.064 19 H HA -0.026 4.527 4.556 -0.004 0.000 0.329 19 H C 1.315 176.682 175.328 0.065 0.000 1.020 19 H CA 1.643 57.736 56.048 0.075 0.000 1.402 19 H CB 0.440 30.236 29.762 0.057 0.000 1.379 19 H HN 1.048 nan 8.280 nan 0.000 0.594 20 G N 2.707 111.625 108.800 0.196 0.000 2.141 20 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.231 20 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.231 20 G C 0.162 175.109 174.900 0.078 0.000 0.984 20 G CA 0.480 45.650 45.100 0.117 0.000 0.660 20 G HN 0.991 nan 8.290 nan 0.000 0.525 21 S N -1.607 114.134 115.700 0.069 0.000 2.656 21 S HA 0.816 5.284 4.470 -0.003 0.000 0.273 21 S C -1.131 173.481 174.600 0.019 0.000 1.168 21 S CA -0.463 57.764 58.200 0.044 0.000 0.817 21 S CB 2.774 66.010 63.200 0.059 0.000 1.146 21 S HN 0.388 nan 8.310 nan 0.000 0.475 22 E N 0.017 120.219 120.200 0.004 0.000 2.393 22 E HA 0.494 4.841 4.350 -0.003 0.000 0.273 22 E C -1.018 175.563 176.600 -0.033 0.000 0.918 22 E CA -0.896 55.497 56.400 -0.012 0.000 0.773 22 E CB 1.978 31.676 29.700 -0.003 0.000 1.275 22 E HN 0.580 nan 8.360 nan 0.000 0.451 23 L N 1.600 122.794 121.223 -0.049 0.000 2.436 23 L HA 0.204 4.542 4.340 -0.003 0.000 0.265 23 L C 0.635 177.422 176.870 -0.138 0.000 1.168 23 L CA -0.580 54.213 54.840 -0.078 0.000 0.815 23 L CB 0.108 42.126 42.059 -0.068 0.000 1.109 23 L HN 0.383 nan 8.230 nan 0.000 0.462 24 N N 1.431 120.044 118.700 -0.146 0.000 2.405 24 N HA 0.030 4.768 4.740 -0.003 0.000 0.260 24 N C 0.892 176.206 175.510 -0.326 0.000 1.152 24 N CA 0.371 53.304 53.050 -0.195 0.000 0.948 24 N CB 1.689 40.099 38.487 -0.127 0.000 1.111 24 N HN 0.747 nan 8.380 nan 0.000 0.485 25 G N 3.374 111.804 108.800 -0.616 0.000 2.446 25 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.217 25 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.217 25 G C 1.061 175.646 174.900 -0.525 0.000 1.168 25 G CA 0.811 45.192 45.100 -1.198 0.000 0.771 25 G HN 0.769 nan 8.290 nan 0.000 0.551 26 E N -0.337 119.691 120.200 -0.287 0.000 2.077 26 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 26 E C 2.392 178.942 176.600 -0.083 0.000 0.989 26 E CA 0.852 57.197 56.400 -0.091 0.000 0.800 26 E CB -0.214 29.453 29.700 -0.055 0.000 0.746 26 E HN 0.301 nan 8.360 nan 0.000 0.452 27 L N 0.857 122.014 121.223 -0.111 0.000 2.093 27 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 27 L C 2.256 179.074 176.870 -0.086 0.000 1.085 27 L CA 1.252 56.042 54.840 -0.083 0.000 0.755 27 L CB -0.648 41.361 42.059 -0.083 0.000 0.904 27 L HN 0.300 nan 8.230 nan 0.000 0.435 28 L N -0.850 120.303 121.223 -0.116 0.000 1.994 28 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 28 L C 2.330 179.119 176.870 -0.135 0.000 1.071 28 L CA 1.870 56.646 54.840 -0.106 0.000 0.745 28 L CB -0.704 41.306 42.059 -0.082 0.000 0.892 28 L HN 0.266 nan 8.230 nan 0.000 0.431 29 L N -0.497 120.664 121.223 -0.103 0.000 2.042 29 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 29 L C 2.260 179.052 176.870 -0.130 0.000 1.076 29 L CA 1.749 56.501 54.840 -0.147 0.000 0.749 29 L CB -0.848 41.213 42.059 0.002 0.000 0.893 29 L HN 0.377 nan 8.230 nan 0.000 0.432 30 N N -0.320 118.341 118.700 -0.065 0.000 2.166 30 N HA -0.167 4.571 4.740 -0.003 0.000 0.186 30 N C 2.053 177.549 175.510 -0.024 0.000 1.019 30 N CA 1.554 54.583 53.050 -0.035 0.000 0.856 30 N CB -0.131 38.345 38.487 -0.018 0.000 0.993 30 N HN 0.343 nan 8.380 nan 0.000 0.426 31 S N -0.025 115.656 115.700 -0.031 0.000 2.406 31 S HA 0.022 4.490 4.470 -0.003 0.000 0.228 31 S C 1.906 176.519 174.600 0.022 0.000 1.020 31 S CA 0.456 58.675 58.200 0.032 0.000 0.965 31 S CB -0.456 62.755 63.200 0.020 0.000 0.798 31 S HN 0.246 nan 8.310 nan 0.000 0.488 32 I N 1.769 122.269 120.570 -0.117 0.000 2.252 32 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 32 I C 2.960 179.049 176.117 -0.047 0.000 1.102 32 I CA 1.399 62.581 61.300 -0.196 0.000 1.385 32 I CB -0.429 37.161 38.000 -0.684 0.000 1.064 32 I HN 0.397 nan 8.210 nan 0.000 0.414 33 Q N 0.175 119.930 119.800 -0.074 0.000 2.079 33 Q HA -0.265 4.073 4.340 -0.003 0.000 0.200 33 Q C 2.217 178.230 176.000 0.022 0.000 0.974 33 Q CA 1.308 57.122 55.803 0.018 0.000 0.840 33 Q CB -0.215 28.537 28.738 0.024 0.000 0.898 33 Q HN 0.522 nan 8.270 nan 0.000 0.430 34 Q N 0.247 120.056 119.800 0.015 0.000 2.170 34 Q HA -0.129 4.209 4.340 -0.003 0.000 0.203 34 Q C 1.821 177.745 176.000 -0.126 0.000 0.976 34 Q CA 1.171 56.974 55.803 -0.000 0.000 0.858 34 Q CB -0.049 28.748 28.738 0.099 0.000 0.907 34 Q HN 0.379 nan 8.270 nan 0.000 0.433 35 A N -0.670 122.089 122.820 -0.102 0.000 2.168 35 A HA 0.131 4.449 4.320 -0.003 0.000 0.215 35 A C 1.539 179.026 177.584 -0.163 0.000 1.152 35 A CA 1.225 53.136 52.037 -0.209 0.000 0.716 35 A CB -0.275 18.778 19.000 0.089 0.000 0.794 35 A HN 0.612 nan 8.150 nan 0.000 0.465 36 G N -2.815 105.934 108.800 -0.086 0.000 2.192 36 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.193 36 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.193 36 G C 0.049 174.873 174.900 -0.126 0.000 0.999 36 G CA -0.134 44.885 45.100 -0.135 0.000 0.659 36 G HN 0.277 nan 8.290 nan 0.000 0.503 37 F N 0.593 120.534 119.950 -0.014 0.000 2.444 37 F HA 0.700 5.225 4.527 -0.004 0.000 0.331 37 F C 1.136 177.047 175.800 0.185 0.000 1.167 37 F CA 0.014 58.050 58.000 0.060 0.000 1.262 37 F CB 0.712 39.728 39.000 0.025 0.000 1.196 37 F HN -0.054 nan 8.300 nan 0.000 0.583 38 I N 1.975 122.853 120.570 0.513 0.000 2.569 38 I HA 0.174 4.342 4.170 -0.003 0.000 0.290 38 I C -0.859 175.517 176.117 0.432 0.000 1.088 38 I CA -0.763 60.798 61.300 0.435 0.000 1.047 38 I CB 1.906 40.065 38.000 0.265 0.000 1.237 38 I HN 0.400 nan 8.210 nan 0.000 0.421 39 F N 5.107 125.111 119.950 0.089 0.000 2.538 39 F HA 0.489 5.014 4.527 -0.003 0.000 0.371 39 F C 0.787 176.567 175.800 -0.032 0.000 1.087 39 F CA 1.088 58.903 58.000 -0.309 0.000 1.250 39 F CB 0.593 39.362 39.000 -0.386 0.000 1.110 39 F HN 0.547 nan 8.300 nan 0.000 0.570 40 G N 3.893 112.376 108.800 -0.528 0.000 2.791 40 G HA2 0.092 4.050 3.960 -0.003 0.000 0.158 40 G HA3 0.092 4.050 3.960 -0.003 0.000 0.158 40 G C -1.352 173.396 174.900 -0.252 0.000 1.193 40 G CA -0.809 44.146 45.100 -0.242 0.000 1.032 40 G HN 0.389 nan 8.290 nan 0.000 0.557 41 D N 0.810 121.188 120.400 -0.037 0.000 2.703 41 D HA 0.112 4.750 4.640 -0.003 0.000 0.225 41 D C 1.276 177.604 176.300 0.047 0.000 1.119 41 D CA 1.125 55.112 54.000 -0.023 0.000 0.845 41 D CB 0.310 41.056 40.800 -0.089 0.000 1.182 41 D HN 0.514 nan 8.370 nan 0.000 0.493 42 M N 0.895 120.482 119.600 -0.021 0.000 2.818 42 M HA -0.339 4.139 4.480 -0.003 0.000 0.194 42 M C -0.118 176.147 176.300 -0.058 0.000 0.586 42 M CA 0.275 55.574 55.300 -0.003 0.000 0.664 42 M CB -1.345 31.301 32.600 0.076 0.000 2.418 42 M HN 0.462 nan 8.290 nan 0.000 0.517 43 N N 0.630 119.196 118.700 -0.224 0.000 2.727 43 N HA -0.171 4.567 4.740 -0.003 0.000 0.249 43 N C -0.435 174.983 175.510 -0.154 0.000 1.048 43 N CA 1.790 54.645 53.050 -0.326 0.000 0.714 43 N CB -1.372 37.159 38.487 0.073 0.000 0.959 43 N HN 0.905 nan 8.380 nan 0.000 0.544 44 I N -4.898 115.484 120.570 -0.312 0.000 3.322 44 I HA 0.606 4.774 4.170 -0.003 0.000 0.313 44 I C -0.444 175.405 176.117 -0.446 0.000 1.129 44 I CA -1.181 60.075 61.300 -0.073 0.000 0.963 44 I CB 1.174 39.201 38.000 0.044 0.000 1.273 44 I HN -0.219 nan 8.210 nan 0.000 0.473 45 Y N -0.077 120.096 120.300 -0.211 0.000 2.376 45 Y HA 0.597 5.144 4.550 -0.004 0.000 0.325 45 Y C -0.557 175.090 175.900 -0.423 0.000 1.199 45 Y CA 0.096 58.065 58.100 -0.217 0.000 1.206 45 Y CB 1.264 39.637 38.460 -0.146 0.000 1.229 45 Y HN 0.499 nan 8.280 nan 0.000 0.480 46 H N -0.314 118.976 119.070 0.367 0.000 2.930 46 H HA 0.520 5.074 4.556 -0.004 0.000 0.371 46 H C -1.200 174.102 175.328 -0.043 0.000 1.169 46 H CA -1.194 54.922 56.048 0.113 0.000 1.157 46 H CB 1.590 31.231 29.762 -0.202 0.000 1.789 46 H HN 0.388 nan 8.280 nan 0.000 0.547 47 R N 1.549 121.833 120.500 -0.360 0.000 2.255 47 R HA 0.366 4.704 4.340 -0.003 0.000 0.326 47 R C -1.150 174.763 176.300 -0.645 0.000 0.986 47 R CA -0.348 55.315 56.100 -0.728 0.000 0.847 47 R CB 0.016 29.339 30.300 -1.627 0.000 1.111 47 R HN 0.687 nan 8.270 nan 0.000 0.452 48 H N 2.281 121.172 119.070 -0.299 0.000 2.585 48 H HA 0.259 4.814 4.556 -0.003 0.000 0.338 48 H C 0.831 176.037 175.328 -0.204 0.000 1.295 48 H CA -0.638 55.282 56.048 -0.214 0.000 1.356 48 H CB 0.999 30.674 29.762 -0.145 0.000 1.736 48 H HN 0.414 nan 8.280 nan 0.000 0.629 49 L N -0.476 120.737 121.223 -0.017 0.000 2.141 49 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 49 L C 1.093 177.936 176.870 -0.044 0.000 1.094 49 L CA 1.383 56.195 54.840 -0.048 0.000 0.763 49 L CB 0.016 42.043 42.059 -0.052 0.000 0.908 49 L HN 0.446 nan 8.230 nan 0.000 0.437 50 S N -1.026 114.655 115.700 -0.033 0.000 2.661 50 S HA 0.263 4.731 4.470 -0.003 0.000 0.245 50 S C -2.013 172.557 174.600 -0.051 0.000 1.117 50 S CA -1.239 56.933 58.200 -0.046 0.000 1.091 50 S CB -0.059 63.109 63.200 -0.053 0.000 0.887 50 S HN -0.035 nan 8.310 nan 0.000 0.491 51 P HA -0.170 nan 4.420 nan 0.000 0.018 51 P C -0.043 177.228 177.300 -0.048 0.000 0.626 51 P CA 1.482 64.550 63.100 -0.053 0.000 1.030 51 P CB -0.597 31.052 31.700 -0.084 0.000 1.896 52 D N -3.390 116.972 120.400 -0.064 0.000 2.525 52 D HA 0.131 4.769 4.640 -0.003 0.000 0.231 52 D C 1.316 177.552 176.300 -0.106 0.000 1.216 52 D CA 0.598 54.559 54.000 -0.064 0.000 0.813 52 D CB 0.323 41.086 40.800 -0.061 0.000 1.108 52 D HN 0.273 nan 8.370 nan 0.000 0.524 53 G N 1.192 109.886 108.800 -0.177 0.000 2.307 53 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.210 53 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.210 53 G C 0.434 174.972 174.900 -0.602 0.000 1.005 53 G CA 0.281 45.131 45.100 -0.418 0.000 0.634 53 G HN 0.798 nan 8.290 nan 0.000 0.496 54 S N 0.614 116.138 115.700 -0.294 0.000 2.593 54 S HA 0.684 5.152 4.470 -0.003 0.000 0.269 54 S C 0.964 175.474 174.600 -0.150 0.000 1.334 54 S CA 1.004 59.075 58.200 -0.215 0.000 1.015 54 S CB 1.570 64.692 63.200 -0.130 0.000 0.912 54 S HN 2.500 nan 8.310 nan 0.000 0.541 55 G N 1.229 109.962 108.800 -0.112 0.000 2.756 55 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.678 55 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.678 55 G C -2.946 171.948 174.900 -0.010 0.000 1.349 55 G CA -0.533 44.514 45.100 -0.088 0.000 0.847 55 G HN 0.827 nan 8.290 nan 0.000 0.548 56 P HA 0.485 nan 4.420 nan 0.000 0.272 56 P C 0.192 177.445 177.300 -0.080 0.000 1.230 56 P CA 0.595 63.617 63.100 -0.131 0.000 0.788 56 P CB 0.737 32.172 31.700 -0.442 0.000 0.949 57 A N 2.159 124.874 122.820 -0.176 0.000 2.401 57 A HA 0.288 4.606 4.320 -0.003 0.000 0.259 57 A C 1.358 178.830 177.584 -0.187 0.000 1.103 57 A CA -0.449 51.337 52.037 -0.418 0.000 0.789 57 A CB -0.363 18.379 19.000 -0.430 0.000 1.035 57 A HN 0.585 nan 8.150 nan 0.000 0.491 58 L N 1.000 122.055 121.223 -0.280 0.000 2.200 58 L HA 0.272 4.610 4.340 -0.003 0.000 0.200 58 L C 0.156 177.036 176.870 0.015 0.000 1.072 58 L CA 0.696 55.461 54.840 -0.125 0.000 0.787 58 L CB -0.265 41.654 42.059 -0.233 0.000 0.957 58 L HN 0.851 nan 8.230 nan 0.000 0.459 59 F N -3.343 116.556 119.950 -0.086 0.000 2.686 59 F HA 0.709 5.234 4.527 -0.003 0.000 0.311 59 F C -0.672 175.071 175.800 -0.096 0.000 1.128 59 F CA -1.123 56.815 58.000 -0.103 0.000 0.946 59 F CB 1.005 39.971 39.000 -0.057 0.000 1.336 59 F HN -0.387 nan 8.300 nan 0.000 0.457 60 S N 1.131 116.771 115.700 -0.100 0.000 2.671 60 S HA 0.826 5.294 4.470 -0.003 0.000 0.299 60 S C -1.672 172.793 174.600 -0.224 0.000 1.116 60 S CA -0.866 57.188 58.200 -0.242 0.000 0.912 60 S CB 2.083 64.955 63.200 -0.548 0.000 1.130 60 S HN 0.895 nan 8.310 nan 0.000 0.501 61 L N 1.437 122.583 121.223 -0.130 0.000 2.439 61 L HA 0.827 5.165 4.340 -0.003 0.000 0.270 61 L C -0.894 176.104 176.870 0.213 0.000 0.972 61 L CA -0.306 54.493 54.840 -0.068 0.000 0.836 61 L CB 1.131 42.806 42.059 -0.640 0.000 1.255 61 L HN 0.844 nan 8.230 nan 0.000 0.404 62 A N 3.961 127.013 122.820 0.387 0.000 2.387 62 A HA 0.491 4.809 4.320 -0.003 0.000 0.303 62 A C -1.050 176.725 177.584 0.320 0.000 1.145 62 A CA -0.847 51.447 52.037 0.427 0.000 0.801 62 A CB 1.432 20.614 19.000 0.304 0.000 1.342 62 A HN 0.827 nan 8.150 nan 0.000 0.440 63 N N 0.173 118.826 118.700 -0.079 0.000 2.530 63 N HA 0.257 4.995 4.740 -0.003 0.000 0.277 63 N C 1.062 176.525 175.510 -0.080 0.000 1.168 63 N CA -0.425 52.494 53.050 -0.217 0.000 0.979 63 N CB 0.566 38.532 38.487 -0.868 0.000 1.141 63 N HN 0.627 nan 8.380 nan 0.000 0.459 64 M N 1.418 121.012 119.600 -0.010 0.000 2.319 64 M HA -0.003 4.474 4.480 -0.003 0.000 0.265 64 M C 0.157 176.434 176.300 -0.039 0.000 1.068 64 M CA 0.533 55.828 55.300 -0.009 0.000 1.118 64 M CB 0.318 32.926 32.600 0.013 0.000 1.395 64 M HN 0.291 nan 8.290 nan 0.000 0.435 65 V N 3.243 123.121 119.914 -0.059 0.000 2.446 65 V HA -0.011 4.107 4.120 -0.003 0.000 0.276 65 V C 0.455 176.490 176.094 -0.098 0.000 1.030 65 V CA -0.368 61.894 62.300 -0.064 0.000 1.033 65 V CB -0.189 31.602 31.823 -0.053 0.000 0.993 65 V HN 0.303 nan 8.190 nan 0.000 0.477 66 K N 8.849 129.208 120.400 -0.069 0.000 2.485 66 K HA 0.099 4.417 4.320 -0.003 0.000 0.277 66 K C -1.162 175.389 176.600 -0.081 0.000 0.990 66 K CA -0.609 55.635 56.287 -0.070 0.000 0.994 66 K CB 0.537 33.009 32.500 -0.047 0.000 0.906 66 K HN 0.494 nan 8.250 nan 0.000 0.488 67 P HA 0.069 nan 4.420 nan 0.000 0.253 67 P C 0.374 177.617 177.300 -0.095 0.000 1.281 67 P CA 0.702 63.757 63.100 -0.074 0.000 0.792 67 P CB 0.025 31.692 31.700 -0.056 0.000 1.193 68 G N 0.344 109.054 108.800 -0.151 0.000 2.179 68 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.260 68 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.260 68 G C 0.355 175.085 174.900 -0.283 0.000 0.977 68 G CA 0.452 45.436 45.100 -0.193 0.000 0.641 68 G HN 0.662 nan 8.290 nan 0.000 0.533 69 T N -1.504 112.895 114.554 -0.257 0.000 2.881 69 T HA 0.789 5.137 4.350 -0.003 0.000 0.278 69 T C -0.088 174.401 174.700 -0.352 0.000 0.982 69 T CA -0.639 61.363 62.100 -0.164 0.000 0.989 69 T CB 2.008 70.864 68.868 -0.021 0.000 1.058 69 T HN 0.410 nan 8.240 nan 0.000 0.529 70 F N -0.351 119.652 119.950 0.088 0.000 2.631 70 F HA 0.572 5.097 4.527 -0.003 0.000 0.328 70 F C -0.182 175.575 175.800 -0.072 0.000 1.067 70 F CA -1.193 56.790 58.000 -0.028 0.000 0.969 70 F CB 1.763 40.823 39.000 0.100 0.000 1.332 70 F HN 0.584 nan 8.300 nan 0.000 0.490 71 D N 1.375 121.770 120.400 -0.008 0.000 2.462 71 D HA 0.384 5.022 4.640 -0.003 0.000 0.245 71 D C -2.203 173.969 176.300 -0.214 0.000 1.122 71 D CA -2.550 51.368 54.000 -0.136 0.000 0.864 71 D CB 1.865 42.610 40.800 -0.092 0.000 1.098 71 D HN 0.020 nan 8.370 nan 0.000 0.541 72 P HA -0.132 nan 4.420 nan 0.000 0.217 72 P C 0.409 177.632 177.300 -0.129 0.000 1.148 72 P CA 1.209 64.096 63.100 -0.355 0.000 0.834 72 P CB 0.372 31.724 31.700 -0.579 0.000 0.783 73 E N -2.199 117.938 120.200 -0.106 0.000 2.481 73 E HA 0.096 4.444 4.350 -0.003 0.000 0.198 73 E C 0.493 177.096 176.600 0.005 0.000 1.027 73 E CA -0.158 56.222 56.400 -0.034 0.000 0.900 73 E CB -0.071 29.609 29.700 -0.033 0.000 0.993 73 E HN 0.104 nan 8.360 nan 0.000 0.482 74 M N 1.731 121.333 119.600 0.003 0.000 3.028 74 M HA 0.128 4.606 4.480 -0.003 0.000 0.296 74 M C -0.263 176.141 176.300 0.174 0.000 1.314 74 M CA -0.395 54.930 55.300 0.043 0.000 1.383 74 M CB 0.206 32.789 32.600 -0.028 0.000 1.128 74 M HN -0.290 nan 8.290 nan 0.000 0.544 75 K N -0.130 120.397 120.400 0.212 0.000 2.404 75 K HA 0.189 4.507 4.320 -0.003 0.000 0.194 75 K C -0.576 176.193 176.600 0.282 0.000 1.023 75 K CA 0.224 56.700 56.287 0.315 0.000 1.094 75 K CB -0.433 32.156 32.500 0.147 0.000 0.841 75 K HN 0.576 nan 8.250 nan 0.000 0.523 76 D N 1.842 122.412 120.400 0.284 0.000 2.499 76 D HA 0.245 4.883 4.640 -0.003 0.000 0.225 76 D C -0.384 176.088 176.300 0.287 0.000 1.124 76 D CA -0.652 53.452 54.000 0.174 0.000 0.938 76 D CB -0.299 40.563 40.800 0.103 0.000 1.014 76 D HN 0.258 nan 8.370 nan 0.000 0.517 77 F N -1.249 118.718 119.950 0.030 0.000 2.817 77 F HA 0.652 5.177 4.527 -0.004 0.000 0.317 77 F C -1.326 174.495 175.800 0.034 0.000 1.168 77 F CA -1.041 56.978 58.000 0.033 0.000 0.911 77 F CB 1.361 40.388 39.000 0.045 0.000 1.337 77 F HN 0.085 nan 8.300 nan 0.000 0.464 78 T N -1.414 113.152 114.554 0.021 0.000 2.887 78 T HA 0.791 5.139 4.350 -0.003 0.000 0.292 78 T C -1.054 173.722 174.700 0.127 0.000 1.087 78 T CA -0.521 61.524 62.100 -0.092 0.000 1.009 78 T CB 1.729 70.575 68.868 -0.037 0.000 1.203 78 T HN 1.231 nan 8.240 nan 0.000 0.518 79 T N 0.254 114.849 114.554 0.069 0.000 2.942 79 T HA 0.530 4.878 4.350 -0.003 0.000 0.327 79 T C -2.523 172.207 174.700 0.050 0.000 1.360 79 T CA -1.226 60.947 62.100 0.122 0.000 1.055 79 T CB 1.646 70.658 68.868 0.240 0.000 1.261 79 T HN 0.343 nan 8.240 nan 0.000 0.485 80 P HA 0.284 nan 4.420 nan 0.000 0.223 80 P C 0.624 177.918 177.300 -0.010 0.000 1.151 80 P CA 0.992 64.090 63.100 -0.003 0.000 0.787 80 P CB 0.006 31.700 31.700 -0.009 0.000 0.788 81 G N -1.982 106.836 108.800 0.029 0.000 2.343 81 G HA2 0.378 4.336 3.960 -0.003 0.000 0.289 81 G HA3 0.378 4.336 3.960 -0.003 0.000 0.289 81 G C -1.690 173.262 174.900 0.087 0.000 1.295 81 G CA -0.164 44.957 45.100 0.035 0.000 0.869 81 G HN 0.072 nan 8.290 nan 0.000 0.522 82 V N -3.298 116.668 119.914 0.088 0.000 3.102 82 V HA 0.986 5.104 4.120 -0.003 0.000 0.312 82 V C -0.343 175.816 176.094 0.107 0.000 1.135 82 V CA -0.624 61.760 62.300 0.140 0.000 1.022 82 V CB 1.649 33.581 31.823 0.183 0.000 1.056 82 V HN 1.160 nan 8.190 nan 0.000 0.436 83 T N 3.236 117.881 114.554 0.152 0.000 2.812 83 T HA 0.711 5.059 4.350 -0.003 0.000 0.282 83 T C -0.456 174.407 174.700 0.272 0.000 0.990 83 T CA -0.065 62.143 62.100 0.179 0.000 0.960 83 T CB 1.054 70.020 68.868 0.164 0.000 0.948 83 T HN 0.658 nan 8.240 nan 0.000 0.438 84 I N 4.905 125.611 120.570 0.227 0.000 2.378 84 I HA 0.596 4.764 4.170 -0.003 0.000 0.291 84 I C -0.787 175.503 176.117 0.288 0.000 0.992 84 I CA -0.955 60.466 61.300 0.202 0.000 1.154 84 I CB 0.914 38.967 38.000 0.089 0.000 1.315 84 I HN 0.599 nan 8.210 nan 0.000 0.448 85 F N 4.864 124.896 119.950 0.137 0.000 2.599 85 F HA 0.810 5.337 4.527 -0.001 0.000 0.311 85 F C -0.918 174.992 175.800 0.183 0.000 1.076 85 F CA -1.414 56.660 58.000 0.122 0.000 0.937 85 F CB 1.790 40.857 39.000 0.112 0.000 1.282 85 F HN 0.360 nan 8.300 nan 0.000 0.460 86 M N 2.958 122.710 119.600 0.253 0.000 2.271 86 M HA 0.416 4.894 4.480 -0.003 0.000 0.285 86 M C -1.721 174.704 176.300 0.208 0.000 1.059 86 M CA -0.664 54.755 55.300 0.199 0.000 0.940 86 M CB 2.136 34.838 32.600 0.170 0.000 1.636 86 M HN 0.887 nan 8.290 nan 0.000 0.460 87 Q N 3.620 123.536 119.800 0.193 0.000 2.279 87 Q HA 0.596 4.934 4.340 -0.003 0.000 0.256 87 Q C -1.458 174.595 176.000 0.088 0.000 0.937 87 Q CA -0.384 55.508 55.803 0.147 0.000 0.933 87 Q CB 1.235 30.059 28.738 0.143 0.000 1.189 87 Q HN 0.555 nan 8.270 nan 0.000 0.417 88 V N 2.395 122.346 119.914 0.062 0.000 2.715 88 V HA 0.819 4.937 4.120 -0.003 0.000 0.310 88 V C -2.485 173.612 176.094 0.006 0.000 1.054 88 V CA -2.557 59.760 62.300 0.028 0.000 0.928 88 V CB 1.601 33.439 31.823 0.026 0.000 1.007 88 V HN 0.825 nan 8.190 nan 0.000 0.437 89 P HA 0.232 nan 4.420 nan 0.000 0.269 89 P C -0.262 176.995 177.300 -0.072 0.000 1.209 89 P CA 0.366 63.440 63.100 -0.044 0.000 0.776 89 P CB 1.217 32.877 31.700 -0.067 0.000 0.876 90 S N 1.402 117.063 115.700 -0.065 0.000 2.745 90 S HA 0.543 5.011 4.470 -0.003 0.000 0.306 90 S C -0.550 173.980 174.600 -0.118 0.000 1.137 90 S CA -0.726 57.433 58.200 -0.068 0.000 0.900 90 S CB 0.476 63.708 63.200 0.052 0.000 1.176 90 S HN 0.313 nan 8.310 nan 0.000 0.520 91 Y N 0.897 121.208 120.300 0.018 0.000 2.314 91 Y HA 0.524 5.072 4.550 -0.003 0.000 0.334 91 Y C 1.706 177.615 175.900 0.016 0.000 1.266 91 Y CA 1.422 59.528 58.100 0.010 0.000 1.391 91 Y CB 0.231 38.689 38.460 -0.004 0.000 1.306 91 Y HN 1.374 nan 8.280 nan 0.000 0.558 92 G N 1.327 110.243 108.800 0.192 0.000 2.539 92 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.256 92 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.256 92 G C -1.046 173.901 174.900 0.079 0.000 1.233 92 G CA -0.113 45.054 45.100 0.112 0.000 0.936 92 G HN 0.702 nan 8.290 nan 0.000 0.571 93 D N 0.465 120.908 120.400 0.072 0.000 2.349 93 D HA 0.502 5.140 4.640 -0.003 0.000 0.232 93 D C 1.335 177.681 176.300 0.077 0.000 1.071 93 D CA -0.299 53.738 54.000 0.062 0.000 0.832 93 D CB 1.441 42.274 40.800 0.055 0.000 1.086 93 D HN 0.366 nan 8.370 nan 0.000 0.504 94 E N 2.587 122.826 120.200 0.065 0.000 2.085 94 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 94 E C 1.875 178.536 176.600 0.103 0.000 0.994 94 E CA 1.156 57.602 56.400 0.075 0.000 0.801 94 E CB 0.075 29.799 29.700 0.040 0.000 0.743 94 E HN 0.573 nan 8.360 nan 0.000 0.453 95 L N 0.317 121.594 121.223 0.089 0.000 2.046 95 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 95 L C 2.474 179.439 176.870 0.157 0.000 1.077 95 L CA 1.389 56.305 54.840 0.127 0.000 0.747 95 L CB -0.458 41.654 42.059 0.087 0.000 0.896 95 L HN 0.188 nan 8.230 nan 0.000 0.432 96 Q N -0.112 119.752 119.800 0.106 0.000 2.124 96 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 96 Q C 2.362 178.419 176.000 0.095 0.000 0.977 96 Q CA 1.181 57.035 55.803 0.085 0.000 0.850 96 Q CB -0.100 28.677 28.738 0.065 0.000 0.901 96 Q HN 0.528 nan 8.270 nan 0.000 0.429 97 L N -0.475 120.828 121.223 0.133 0.000 2.083 97 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 97 L C 2.302 179.217 176.870 0.075 0.000 1.083 97 L CA 0.862 55.813 54.840 0.185 0.000 0.752 97 L CB -0.526 41.675 42.059 0.238 0.000 0.899 97 L HN 0.221 nan 8.230 nan 0.000 0.433 98 F N 1.489 121.396 119.950 -0.072 0.000 2.102 98 F HA -0.216 4.309 4.527 -0.002 0.000 0.298 98 F C 2.432 178.131 175.800 -0.168 0.000 1.105 98 F CA 1.604 59.506 58.000 -0.164 0.000 1.239 98 F CB -0.247 38.686 39.000 -0.112 0.000 0.991 98 F HN -0.127 nan 8.300 nan 0.000 0.474 99 K N -0.188 120.095 120.400 -0.194 0.000 2.097 99 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 99 K C 1.963 178.418 176.600 -0.242 0.000 1.049 99 K CA 1.512 57.636 56.287 -0.271 0.000 0.933 99 K CB -0.575 31.878 32.500 -0.078 0.000 0.717 99 K HN 0.280 nan 8.250 nan 0.000 0.442 100 L N 1.111 122.251 121.223 -0.139 0.000 2.093 100 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 100 L C 2.038 178.770 176.870 -0.229 0.000 1.085 100 L CA 1.540 56.338 54.840 -0.069 0.000 0.755 100 L CB -0.228 41.914 42.059 0.138 0.000 0.904 100 L HN 0.189 nan 8.230 nan 0.000 0.435 101 M N -1.420 117.847 119.600 -0.555 0.000 2.080 101 M HA -0.255 4.223 4.480 -0.003 0.000 0.260 101 M C 2.192 178.227 176.300 -0.443 0.000 1.068 101 M CA 1.896 56.723 55.300 -0.789 0.000 1.109 101 M CB -0.453 31.649 32.600 -0.830 0.000 1.342 101 M HN 0.268 nan 8.290 nan 0.000 0.405 102 L N -0.436 120.488 121.223 -0.499 0.000 2.046 102 L HA -0.251 4.087 4.340 -0.003 0.000 0.208 102 L C 2.672 179.424 176.870 -0.198 0.000 1.077 102 L CA 1.495 56.106 54.840 -0.382 0.000 0.747 102 L CB -0.746 41.011 42.059 -0.504 0.000 0.896 102 L HN 0.441 nan 8.230 nan 0.000 0.432 103 Q N -0.230 119.470 119.800 -0.166 0.000 2.079 103 Q HA -0.184 4.154 4.340 -0.003 0.000 0.200 103 Q C 2.288 178.290 176.000 0.004 0.000 0.974 103 Q CA 1.971 57.736 55.803 -0.064 0.000 0.840 103 Q CB 0.090 28.797 28.738 -0.052 0.000 0.898 103 Q HN 0.418 nan 8.270 nan 0.000 0.430 104 S N 0.688 116.385 115.700 -0.006 0.000 2.359 104 S HA -0.177 4.291 4.470 -0.003 0.000 0.224 104 S C 2.016 176.700 174.600 0.141 0.000 1.035 104 S CA 1.101 59.361 58.200 0.099 0.000 1.018 104 S CB -0.451 62.855 63.200 0.177 0.000 0.876 104 S HN 0.591 nan 8.310 nan 0.000 0.448 105 A N 1.084 123.935 122.820 0.051 0.000 1.877 105 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 105 A C 2.132 179.732 177.584 0.027 0.000 1.186 105 A CA 1.932 53.987 52.037 0.030 0.000 0.620 105 A CB -0.735 18.244 19.000 -0.035 0.000 0.822 105 A HN 0.430 nan 8.150 nan 0.000 0.443 106 Q N -1.044 118.765 119.800 0.015 0.000 2.172 106 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 106 Q C 1.919 177.935 176.000 0.027 0.000 0.964 106 Q CA 1.753 57.560 55.803 0.007 0.000 0.855 106 Q CB -0.502 28.231 28.738 -0.008 0.000 0.918 106 Q HN 0.828 nan 8.270 nan 0.000 0.444 107 H N -0.185 118.880 119.070 -0.009 0.000 2.353 107 H HA -0.068 4.486 4.556 -0.004 0.000 0.300 107 H C 1.738 177.065 175.328 -0.002 0.000 1.090 107 H CA 1.733 57.781 56.048 -0.001 0.000 1.327 107 H CB 0.078 29.847 29.762 0.011 0.000 1.383 107 H HN 0.345 nan 8.280 nan 0.000 0.508 108 I N 0.513 121.175 120.570 0.152 0.000 2.286 108 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 108 I C 2.975 179.080 176.117 -0.019 0.000 1.104 108 I CA 0.834 62.179 61.300 0.075 0.000 1.397 108 I CB -0.433 37.604 38.000 0.062 0.000 1.072 108 I HN 0.215 nan 8.210 nan 0.000 0.417 109 A N 0.805 123.609 122.820 -0.026 0.000 1.908 109 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 109 A C 1.908 179.453 177.584 -0.066 0.000 1.181 109 A CA 2.158 54.162 52.037 -0.055 0.000 0.627 109 A CB -0.585 18.386 19.000 -0.049 0.000 0.818 109 A HN 0.354 nan 8.150 nan 0.000 0.445 110 D N -0.265 120.085 120.400 -0.084 0.000 2.144 110 D HA -0.104 4.534 4.640 -0.003 0.000 0.200 110 D C 1.908 178.144 176.300 -0.107 0.000 0.978 110 D CA 1.131 55.072 54.000 -0.098 0.000 0.833 110 D CB -0.271 40.444 40.800 -0.141 0.000 0.961 110 D HN 0.452 nan 8.370 nan 0.000 0.470 111 E N 0.382 120.501 120.200 -0.136 0.000 2.072 111 E HA -0.083 4.265 4.350 -0.003 0.000 0.190 111 E C 2.273 178.832 176.600 -0.068 0.000 0.982 111 E CA 0.681 57.017 56.400 -0.106 0.000 0.803 111 E CB -0.039 29.604 29.700 -0.096 0.000 0.755 111 E HN 0.341 nan 8.360 nan 0.000 0.453 112 V N -2.683 117.193 119.914 -0.064 0.000 3.650 112 V HA 0.398 4.516 4.120 -0.003 0.000 0.271 112 V C 1.157 177.223 176.094 -0.047 0.000 1.281 112 V CA 0.702 62.967 62.300 -0.059 0.000 1.120 112 V CB -0.127 31.656 31.823 -0.067 0.000 0.856 112 V HN 0.227 nan 8.190 nan 0.000 0.443 113 G N -0.294 108.482 108.800 -0.039 0.000 2.225 113 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.264 113 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.264 113 G C 0.398 175.262 174.900 -0.060 0.000 1.060 113 G CA 0.329 45.431 45.100 0.003 0.000 0.833 113 G HN 1.338 nan 8.290 nan 0.000 0.498 114 G N -1.808 106.905 108.800 -0.146 0.000 2.971 114 G HA2 0.990 4.948 3.960 -0.003 0.000 0.235 114 G HA3 0.990 4.948 3.960 -0.003 0.000 0.235 114 G C -0.070 174.651 174.900 -0.299 0.000 1.351 114 G CA 0.215 45.131 45.100 -0.308 0.000 1.039 114 G HN 1.691 nan 8.290 nan 0.000 0.563 115 V N -2.893 116.864 119.914 -0.262 0.000 2.925 115 V HA 0.734 4.852 4.120 -0.003 0.000 0.311 115 V C -0.476 175.573 176.094 -0.075 0.000 1.104 115 V CA -1.057 61.160 62.300 -0.138 0.000 0.954 115 V CB 1.440 33.192 31.823 -0.118 0.000 1.022 115 V HN 0.556 nan 8.190 nan 0.000 0.427 116 V N 4.719 124.613 119.914 -0.033 0.000 2.498 116 V HA 0.498 4.616 4.120 -0.003 0.000 0.279 116 V C 0.110 176.212 176.094 0.013 0.000 1.048 116 V CA -0.070 62.223 62.300 -0.012 0.000 0.967 116 V CB 0.928 32.743 31.823 -0.012 0.000 0.988 116 V HN 0.759 nan 8.190 nan 0.000 0.473 117 L N 3.705 124.945 121.223 0.028 0.000 2.333 117 L HA 0.590 4.928 4.340 -0.003 0.000 0.263 117 L C -0.274 176.658 176.870 0.104 0.000 1.014 117 L CA -1.013 53.860 54.840 0.055 0.000 0.820 117 L CB 2.251 44.330 42.059 0.034 0.000 1.352 117 L HN 0.737 nan 8.230 nan 0.000 0.421 118 D N -0.933 119.550 120.400 0.138 0.000 2.440 118 D HA -0.006 4.632 4.640 -0.003 0.000 0.269 118 D C 0.680 177.088 176.300 0.180 0.000 1.249 118 D CA -0.352 53.786 54.000 0.231 0.000 1.055 118 D CB 0.354 41.268 40.800 0.190 0.000 1.104 118 D HN 0.651 nan 8.370 nan 0.000 0.561 119 D N -1.289 119.240 120.400 0.215 0.000 2.309 119 D HA -0.207 4.431 4.640 -0.003 0.000 0.212 119 D C 0.854 177.198 176.300 0.074 0.000 0.968 119 D CA 0.866 54.952 54.000 0.143 0.000 0.882 119 D CB -0.192 40.699 40.800 0.152 0.000 0.918 119 D HN 0.274 nan 8.370 nan 0.000 0.503 120 Q N -0.108 119.725 119.800 0.055 0.000 2.220 120 Q HA 0.130 4.468 4.340 -0.003 0.000 0.205 120 Q C 0.089 176.112 176.000 0.040 0.000 0.865 120 Q CA -0.233 55.591 55.803 0.034 0.000 0.960 120 Q CB 0.392 29.139 28.738 0.015 0.000 1.097 120 Q HN 0.162 nan 8.270 nan 0.000 0.493 121 R N 0.140 120.670 120.500 0.050 0.000 3.531 121 R HA -0.165 4.173 4.340 -0.003 0.000 0.280 121 R C -0.568 175.759 176.300 0.046 0.000 1.130 121 R CA 0.575 56.700 56.100 0.043 0.000 0.757 121 R CB -2.403 27.917 30.300 0.033 0.000 1.218 121 R HN 0.370 nan 8.270 nan 0.000 0.454 122 R N -0.466 120.065 120.500 0.052 0.000 2.778 122 R HA 0.562 4.900 4.340 -0.003 0.000 0.277 122 R C 0.676 177.010 176.300 0.058 0.000 0.977 122 R CA -1.057 55.074 56.100 0.052 0.000 0.950 122 R CB 1.103 31.428 30.300 0.042 0.000 1.165 122 R HN -0.053 nan 8.270 nan 0.000 0.474 123 M N 1.633 121.266 119.600 0.056 0.000 2.248 123 M HA 0.060 4.538 4.480 -0.003 0.000 0.337 123 M C 0.213 176.552 176.300 0.065 0.000 1.121 123 M CA -0.049 55.285 55.300 0.057 0.000 1.155 123 M CB 0.479 33.111 32.600 0.054 0.000 1.514 123 M HN 0.361 nan 8.290 nan 0.000 0.452 124 M N 2.512 122.158 119.600 0.076 0.000 2.250 124 M HA 0.036 4.514 4.480 -0.003 0.000 0.337 124 M C 0.053 176.399 176.300 0.076 0.000 1.161 124 M CA 0.629 55.988 55.300 0.098 0.000 1.088 124 M CB 0.280 32.942 32.600 0.103 0.000 1.639 124 M HN 0.724 nan 8.290 nan 0.000 0.447 125 T N 1.993 116.595 114.554 0.079 0.000 2.907 125 T HA 0.605 4.953 4.350 -0.003 0.000 0.292 125 T C -2.336 172.406 174.700 0.069 0.000 1.043 125 T CA -1.719 60.415 62.100 0.058 0.000 1.003 125 T CB 1.511 70.400 68.868 0.036 0.000 1.084 125 T HN 0.396 nan 8.240 nan 0.000 0.483 126 P HA -0.146 nan 4.420 nan 0.000 0.216 126 P C 1.658 178.993 177.300 0.057 0.000 1.150 126 P CA 1.015 64.152 63.100 0.062 0.000 0.837 126 P CB 0.167 31.894 31.700 0.044 0.000 0.786 127 Q N 0.534 120.355 119.800 0.034 0.000 2.084 127 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 127 Q C 2.112 178.111 176.000 -0.001 0.000 0.978 127 Q CA 1.916 57.727 55.803 0.014 0.000 0.844 127 Q CB -0.819 27.919 28.738 0.001 0.000 0.898 127 Q HN -0.092 nan 8.270 nan 0.000 0.426 128 K N -0.120 120.279 120.400 -0.001 0.000 2.057 128 K HA -0.036 4.282 4.320 -0.003 0.000 0.207 128 K C 1.929 178.534 176.600 0.008 0.000 1.049 128 K CA 1.335 57.583 56.287 -0.065 0.000 0.931 128 K CB -0.468 32.004 32.500 -0.046 0.000 0.714 128 K HN 0.359 nan 8.250 nan 0.000 0.440 129 L N 0.219 121.553 121.223 0.186 0.000 2.042 129 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 129 L C 2.556 179.563 176.870 0.227 0.000 1.076 129 L CA 1.497 56.564 54.840 0.378 0.000 0.749 129 L CB -0.385 41.859 42.059 0.309 0.000 0.893 129 L HN 0.198 nan 8.230 nan 0.000 0.432 130 R N -0.004 120.559 120.500 0.105 0.000 2.081 130 R HA -0.176 4.162 4.340 -0.003 0.000 0.235 130 R C 2.168 178.462 176.300 -0.011 0.000 1.131 130 R CA 1.417 57.544 56.100 0.046 0.000 0.960 130 R CB -0.289 30.027 30.300 0.027 0.000 0.856 130 R HN 0.449 nan 8.270 nan 0.000 0.436 131 E N -0.243 119.925 120.200 -0.053 0.000 2.085 131 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 131 E C 1.757 178.277 176.600 -0.134 0.000 0.994 131 E CA 1.413 57.744 56.400 -0.116 0.000 0.801 131 E CB -0.139 29.451 29.700 -0.183 0.000 0.743 131 E HN 0.433 nan 8.360 nan 0.000 0.453 132 Y N 1.038 121.239 120.300 -0.166 0.000 2.128 132 Y HA -0.269 4.279 4.550 -0.002 0.000 0.284 132 Y C 2.556 178.181 175.900 -0.458 0.000 1.154 132 Y CA 1.286 59.171 58.100 -0.359 0.000 1.149 132 Y CB -0.004 38.076 38.460 -0.633 0.000 0.976 132 Y HN 0.075 nan 8.280 nan 0.000 0.505 133 Q N -0.208 119.446 119.800 -0.244 0.000 2.170 133 Q HA -0.191 4.147 4.340 -0.003 0.000 0.203 133 Q C 1.519 177.458 176.000 -0.100 0.000 0.976 133 Q CA 1.424 57.108 55.803 -0.199 0.000 0.858 133 Q CB -0.086 28.606 28.738 -0.077 0.000 0.907 133 Q HN 0.491 nan 8.270 nan 0.000 0.433 134 D N 0.685 121.042 120.400 -0.071 0.000 2.117 134 D HA -0.092 4.546 4.640 -0.003 0.000 0.198 134 D C 1.852 178.123 176.300 -0.049 0.000 0.982 134 D CA 0.867 54.838 54.000 -0.048 0.000 0.828 134 D CB -0.062 40.713 40.800 -0.042 0.000 0.967 134 D HN 0.248 nan 8.370 nan 0.000 0.464 135 I N 0.843 121.378 120.570 -0.058 0.000 2.226 135 I HA -0.228 3.940 4.170 -0.003 0.000 0.245 135 I C 2.396 178.489 176.117 -0.039 0.000 1.100 135 I CA 0.747 62.022 61.300 -0.041 0.000 1.374 135 I CB -0.134 37.849 38.000 -0.028 0.000 1.057 135 I HN -0.030 nan 8.210 nan 0.000 0.413 136 I N 0.394 120.925 120.570 -0.065 0.000 2.179 136 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 136 I C 2.766 178.862 176.117 -0.034 0.000 1.088 136 I CA 1.107 62.373 61.300 -0.055 0.000 1.357 136 I CB -0.386 37.559 38.000 -0.092 0.000 1.051 136 I HN 0.211 nan 8.210 nan 0.000 0.409 137 R N 1.974 122.453 120.500 -0.036 0.000 2.096 137 R HA -0.213 4.125 4.340 -0.003 0.000 0.235 137 R C 2.018 178.308 176.300 -0.017 0.000 1.127 137 R CA 2.109 58.196 56.100 -0.021 0.000 0.968 137 R CB -0.626 29.663 30.300 -0.018 0.000 0.861 137 R HN 0.633 nan 8.270 nan 0.000 0.440 138 E N -0.662 119.526 120.200 -0.020 0.000 2.152 138 E HA -0.092 4.256 4.350 -0.003 0.000 0.192 138 E C 1.735 178.327 176.600 -0.013 0.000 0.983 138 E CA 1.248 57.639 56.400 -0.015 0.000 0.818 138 E CB -0.387 29.303 29.700 -0.016 0.000 0.758 138 E HN 0.134 nan 8.360 nan 0.000 0.467 139 V N 1.687 121.592 119.914 -0.014 0.000 2.427 139 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 139 V C 2.567 178.654 176.094 -0.012 0.000 1.051 139 V CA 2.161 64.454 62.300 -0.011 0.000 1.048 139 V CB -0.524 31.294 31.823 -0.009 0.000 0.666 139 V HN 0.310 nan 8.190 nan 0.000 0.456 140 K N -0.143 120.250 120.400 -0.012 0.000 2.057 140 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 140 K C 1.797 178.391 176.600 -0.010 0.000 1.050 140 K CA 1.804 58.084 56.287 -0.011 0.000 0.935 140 K CB -0.178 32.317 32.500 -0.008 0.000 0.715 140 K HN 0.448 nan 8.250 nan 0.000 0.439 141 D N 0.500 120.894 120.400 -0.009 0.000 2.117 141 D HA -0.122 4.516 4.640 -0.003 0.000 0.198 141 D C 1.781 178.077 176.300 -0.007 0.000 0.982 141 D CA 1.315 55.311 54.000 -0.007 0.000 0.828 141 D CB -0.169 40.627 40.800 -0.007 0.000 0.967 141 D HN 0.363 nan 8.370 nan 0.000 0.464 142 A N 0.664 123.479 122.820 -0.008 0.000 2.070 142 A HA -0.151 4.167 4.320 -0.003 0.000 0.220 142 A C 1.622 179.201 177.584 -0.009 0.000 1.159 142 A CA 1.243 53.275 52.037 -0.008 0.000 0.656 142 A CB -0.441 18.554 19.000 -0.008 0.000 0.800 142 A HN 0.162 nan 8.150 nan 0.000 0.453 143 N N -0.785 117.908 118.700 -0.011 0.000 2.230 143 N HA 0.405 5.143 4.740 -0.003 0.000 0.202 143 N C 0.418 175.921 175.510 -0.011 0.000 1.119 143 N CA 0.502 53.544 53.050 -0.013 0.000 0.851 143 N CB 0.352 38.828 38.487 -0.019 0.000 0.990 143 N HN 0.490 nan 8.380 nan 0.000 0.497 144 A N 0.000 122.815 122.820 -0.008 0.000 2.254 144 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 144 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 144 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486