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 2qxt_1_B DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.333 175.328 0.009 0.000 0.993 3 H CA 0.000 55.969 56.048 -0.132 0.000 1.023 3 H CB 0.000 29.509 29.762 -0.422 0.000 1.292 4 N N 2.842 121.668 118.700 0.210 0.000 2.444 4 N HA 0.119 4.859 4.740 -0.000 0.000 0.255 4 N C -2.421 173.202 175.510 0.188 0.000 1.255 4 N CA -1.326 51.812 53.050 0.146 0.000 0.933 4 N CB 0.531 39.084 38.487 0.109 0.000 1.143 4 N HN 0.301 nan 8.380 nan 0.000 0.453 5 P HA 0.066 nan 4.420 nan 0.000 0.268 5 P C -0.593 176.798 177.300 0.152 0.000 1.205 5 P CA -0.035 63.169 63.100 0.174 0.000 0.771 5 P CB 0.658 32.409 31.700 0.086 0.000 0.858 6 V N 4.243 124.270 119.914 0.189 0.000 2.435 6 V HA 0.245 4.365 4.120 -0.000 0.000 0.290 6 V C 0.156 176.308 176.094 0.096 0.000 1.030 6 V CA -0.548 61.805 62.300 0.088 0.000 0.881 6 V CB 1.911 33.727 31.823 -0.011 0.000 0.983 6 V HN 0.205 nan 8.190 nan 0.000 0.445 7 V N 6.456 126.385 119.914 0.025 0.000 2.328 7 V HA 0.425 4.545 4.120 -0.000 0.000 0.278 7 V C 0.074 176.077 176.094 -0.152 0.000 1.021 7 V CA -0.312 62.010 62.300 0.037 0.000 0.838 7 V CB 1.379 33.242 31.823 0.066 0.000 0.999 7 V HN 0.826 nan 8.190 nan 0.000 0.447 8 M N 5.387 124.801 119.600 -0.311 0.000 2.157 8 M HA 0.488 4.968 4.480 -0.000 0.000 0.354 8 M C -0.847 175.060 176.300 -0.655 0.000 1.170 8 M CA -0.481 54.370 55.300 -0.748 0.000 1.060 8 M CB 1.645 33.464 32.600 -1.302 0.000 1.615 8 M HN 0.336 nan 8.290 nan 0.000 0.460 9 V N 3.195 122.851 119.914 -0.431 0.000 2.357 9 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 9 V C -0.229 176.013 176.094 0.246 0.000 1.018 9 V CA -0.916 61.301 62.300 -0.138 0.000 0.841 9 V CB 0.497 32.307 31.823 -0.022 0.000 0.991 9 V HN 0.881 nan 8.190 nan 0.000 0.437 10 H N 2.707 121.991 119.070 0.356 0.000 2.603 10 H HA 0.762 5.318 4.556 -0.000 0.000 0.370 10 H C 0.518 175.986 175.328 0.233 0.000 1.225 10 H CA 0.126 56.390 56.048 0.361 0.000 1.410 10 H CB 0.860 30.726 29.762 0.172 0.000 1.495 10 H HN 0.643 nan 8.280 nan 0.000 0.602 11 G N 0.471 109.491 108.800 0.367 0.000 2.543 11 G HA2 0.353 4.313 3.960 -0.000 0.000 0.267 11 G HA3 0.353 4.313 3.960 -0.000 0.000 0.267 11 G C -0.180 174.848 174.900 0.213 0.000 1.406 11 G CA -1.156 44.035 45.100 0.152 0.000 1.048 11 G HN 0.734 nan 8.290 nan 0.000 0.548 12 I N 1.028 121.635 120.570 0.061 0.000 2.775 12 I HA 0.163 4.332 4.170 -0.000 0.000 0.290 12 I C 1.666 177.805 176.117 0.038 0.000 1.203 12 I CA 1.636 62.958 61.300 0.036 0.000 1.433 12 I CB 0.620 38.612 38.000 -0.015 0.000 1.354 12 I HN 0.867 nan 8.210 nan 0.000 0.579 13 G N 4.295 113.107 108.800 0.019 0.000 2.180 13 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.263 13 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.263 13 G C 0.522 175.357 174.900 -0.110 0.000 0.989 13 G CA 0.259 45.347 45.100 -0.020 0.000 0.692 13 G HN 1.024 nan 8.290 nan 0.000 0.526 14 G N -1.184 107.498 108.800 -0.198 0.000 2.537 14 G HA2 0.930 4.890 3.960 -0.000 0.000 0.297 14 G HA3 0.930 4.890 3.960 -0.000 0.000 0.297 14 G C -0.050 174.179 174.900 -1.118 0.000 1.310 14 G CA 0.261 45.078 45.100 -0.472 0.000 1.027 14 G HN 1.675 nan 8.290 nan 0.000 0.505 15 A N -1.674 120.468 122.820 -1.130 0.000 2.610 15 A HA 0.613 4.933 4.320 -0.000 0.000 0.291 15 A C 1.047 178.282 177.584 -0.581 0.000 1.086 15 A CA 0.539 51.942 52.037 -1.057 0.000 0.677 15 A CB 0.691 18.859 19.000 -1.388 0.000 1.278 15 A HN 1.626 nan 8.150 nan 0.000 0.414 16 S N -0.104 115.458 115.700 -0.231 0.000 2.419 16 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 16 S C 1.360 176.008 174.600 0.080 0.000 1.019 16 S CA 2.187 60.412 58.200 0.041 0.000 0.982 16 S CB -0.883 62.341 63.200 0.040 0.000 0.789 16 S HN 1.572 nan 8.310 nan 0.000 0.490 17 F N 1.919 121.905 119.950 0.062 0.000 2.748 17 F HA 0.410 4.937 4.527 -0.000 0.000 0.299 17 F C 1.455 177.235 175.800 -0.033 0.000 1.154 17 F CA -0.452 57.567 58.000 0.032 0.000 1.446 17 F CB -1.154 37.855 39.000 0.015 0.000 1.112 17 F HN 0.023 nan 8.300 nan 0.000 0.584 18 N N 0.825 119.413 118.700 -0.186 0.000 2.381 18 N HA -0.135 4.605 4.740 -0.000 0.000 0.182 18 N C 0.790 175.984 175.510 -0.528 0.000 1.025 18 N CA 1.015 53.852 53.050 -0.355 0.000 0.888 18 N CB -0.530 37.566 38.487 -0.653 0.000 0.965 18 N HN 0.385 nan 8.380 nan 0.000 0.438 19 F N 0.379 120.276 119.950 -0.089 0.000 2.660 19 F HA 0.356 4.883 4.527 -0.000 0.000 0.302 19 F C 1.876 177.647 175.800 -0.049 0.000 1.103 19 F CA -0.519 57.418 58.000 -0.105 0.000 1.340 19 F CB -0.288 38.661 39.000 -0.085 0.000 1.048 19 F HN -0.065 nan 8.300 nan 0.000 0.551 20 A N 0.585 123.477 122.820 0.120 0.000 1.908 20 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 20 A C 2.606 180.242 177.584 0.087 0.000 1.181 20 A CA 1.999 54.107 52.037 0.119 0.000 0.627 20 A CB -1.327 17.754 19.000 0.136 0.000 0.818 20 A HN 0.426 nan 8.150 nan 0.000 0.445 21 G N -0.229 108.599 108.800 0.047 0.000 2.402 21 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 21 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 21 G C 1.522 176.449 174.900 0.045 0.000 1.162 21 G CA 1.074 46.204 45.100 0.050 0.000 0.777 21 G HN 0.474 nan 8.290 nan 0.000 0.539 22 I N 0.268 120.843 120.570 0.008 0.000 2.394 22 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 22 I C 2.667 178.833 176.117 0.082 0.000 1.136 22 I CA 1.091 62.417 61.300 0.044 0.000 1.425 22 I CB -0.093 37.942 38.000 0.058 0.000 1.079 22 I HN 0.145 nan 8.210 nan 0.000 0.425 23 K N 0.761 121.207 120.400 0.077 0.000 2.057 23 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 23 K C 2.261 178.893 176.600 0.052 0.000 1.050 23 K CA 1.648 57.962 56.287 0.045 0.000 0.935 23 K CB 0.054 32.589 32.500 0.059 0.000 0.715 23 K HN 0.131 nan 8.250 nan 0.000 0.439 24 S N 0.056 115.802 115.700 0.077 0.000 2.368 24 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 24 S C 1.583 176.232 174.600 0.083 0.000 1.030 24 S CA 1.245 59.490 58.200 0.075 0.000 0.999 24 S CB -0.476 62.773 63.200 0.082 0.000 0.844 24 S HN 0.445 nan 8.310 nan 0.000 0.459 25 Y N 2.492 122.791 120.300 -0.001 0.000 2.097 25 Y HA -0.136 4.414 4.550 -0.000 0.000 0.282 25 Y C 1.857 177.757 175.900 0.001 0.000 1.152 25 Y CA 1.395 59.492 58.100 -0.005 0.000 1.136 25 Y CB -0.562 37.876 38.460 -0.036 0.000 0.975 25 Y HN 0.133 nan 8.280 nan 0.000 0.498 26 L N -0.954 120.194 121.223 -0.125 0.000 2.083 26 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 26 L C 2.373 179.268 176.870 0.042 0.000 1.083 26 L CA 1.120 55.823 54.840 -0.229 0.000 0.752 26 L CB -0.779 41.050 42.059 -0.383 0.000 0.899 26 L HN 0.163 nan 8.230 nan 0.000 0.433 27 V N -0.138 119.800 119.914 0.040 0.000 2.343 27 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 27 V C 2.584 178.705 176.094 0.045 0.000 1.051 27 V CA 2.047 64.398 62.300 0.085 0.000 1.036 27 V CB -0.628 31.228 31.823 0.055 0.000 0.654 27 V HN 0.650 nan 8.190 nan 0.000 0.451 28 S N -0.781 114.902 115.700 -0.029 0.000 2.547 28 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 28 S C 1.550 176.104 174.600 -0.078 0.000 0.980 28 S CA 0.701 58.871 58.200 -0.051 0.000 0.941 28 S CB -0.154 63.010 63.200 -0.061 0.000 0.763 28 S HN 0.600 nan 8.310 nan 0.000 0.532 29 Q N 0.025 119.785 119.800 -0.066 0.000 2.217 29 Q HA 0.347 4.687 4.340 -0.000 0.000 0.217 29 Q C 1.293 177.384 176.000 0.151 0.000 0.844 29 Q CA 0.664 56.477 55.803 0.018 0.000 0.957 29 Q CB 0.869 29.585 28.738 -0.037 0.000 1.127 29 Q HN 0.735 nan 8.270 nan 0.000 0.503 30 G N -0.674 108.210 108.800 0.141 0.000 2.229 30 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.189 30 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.189 30 G C -0.302 174.638 174.900 0.065 0.000 1.000 30 G CA -0.672 44.457 45.100 0.049 0.000 0.663 30 G HN 0.156 nan 8.290 nan 0.000 0.493 31 W N 2.292 123.624 121.300 0.053 0.000 2.238 31 W HA 0.549 5.209 4.660 -0.000 0.000 0.321 31 W C 0.365 176.907 176.519 0.039 0.000 1.293 31 W CA 0.175 57.559 57.345 0.065 0.000 1.204 31 W CB 1.088 30.514 29.460 -0.057 0.000 1.167 31 W HN 0.110 nan 8.180 nan 0.000 0.553 32 S N 3.122 118.942 115.700 0.201 0.000 2.498 32 S HA -0.031 4.439 4.470 -0.000 0.000 0.281 32 S C 1.257 175.926 174.600 0.115 0.000 1.265 32 S CA -0.449 57.822 58.200 0.117 0.000 1.071 32 S CB 1.168 64.415 63.200 0.079 0.000 0.894 32 S HN 0.421 nan 8.310 nan 0.000 0.491 33 R N 3.456 123.998 120.500 0.070 0.000 2.119 33 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 33 R C 0.746 177.032 176.300 -0.023 0.000 1.146 33 R CA 2.343 58.462 56.100 0.031 0.000 0.962 33 R CB -0.603 29.707 30.300 0.017 0.000 0.863 33 R HN 0.746 nan 8.270 nan 0.000 0.442 34 D N -0.751 119.632 120.400 -0.029 0.000 2.323 34 D HA 0.010 4.650 4.640 -0.000 0.000 0.239 34 D C 0.159 176.399 176.300 -0.101 0.000 1.129 34 D CA 0.346 54.289 54.000 -0.096 0.000 0.865 34 D CB 0.166 40.933 40.800 -0.055 0.000 0.913 34 D HN 0.301 nan 8.370 nan 0.000 0.517 35 K N 0.139 120.537 120.400 -0.002 0.000 2.592 35 K HA 0.271 4.591 4.320 -0.000 0.000 0.203 35 K C -0.428 176.302 176.600 0.216 0.000 1.070 35 K CA -0.258 56.134 56.287 0.175 0.000 1.062 35 K CB 1.066 33.683 32.500 0.196 0.000 0.814 35 K HN 0.120 nan 8.250 nan 0.000 0.502 36 L N 1.937 123.165 121.223 0.008 0.000 2.316 36 L HA 0.451 4.791 4.340 -0.000 0.000 0.280 36 L C -0.994 175.830 176.870 -0.077 0.000 1.006 36 L CA -0.946 53.919 54.840 0.041 0.000 0.836 36 L CB 0.488 42.549 42.059 0.002 0.000 1.221 36 L HN 0.005 nan 8.230 nan 0.000 0.418 37 Y N 1.778 122.097 120.300 0.032 0.000 2.528 37 Y HA 0.767 5.317 4.550 -0.000 0.000 0.335 37 Y C 0.267 176.193 175.900 0.043 0.000 1.093 37 Y CA -0.942 57.224 58.100 0.110 0.000 1.134 37 Y CB 2.150 40.731 38.460 0.201 0.000 1.253 37 Y HN 0.516 nan 8.280 nan 0.000 0.478 38 A N 1.408 124.359 122.820 0.219 0.000 2.429 38 A HA 0.576 4.896 4.320 -0.000 0.000 0.289 38 A C -1.512 175.877 177.584 -0.326 0.000 1.043 38 A CA -0.643 51.339 52.037 -0.092 0.000 0.722 38 A CB 0.930 19.917 19.000 -0.022 0.000 1.243 38 A HN 0.594 nan 8.150 nan 0.000 0.415 39 V N 1.847 121.259 119.914 -0.837 0.000 2.953 39 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 39 V C -0.716 174.958 176.094 -0.700 0.000 1.073 39 V CA -0.198 61.330 62.300 -1.286 0.000 1.064 39 V CB 1.456 32.243 31.823 -1.725 0.000 1.047 39 V HN 0.829 nan 8.190 nan 0.000 0.478 40 D N 4.237 124.309 120.400 -0.547 0.000 2.505 40 D HA 0.306 4.946 4.640 -0.000 0.000 0.250 40 D C -1.014 175.190 176.300 -0.160 0.000 1.164 40 D CA -0.006 53.890 54.000 -0.173 0.000 0.870 40 D CB 1.305 42.093 40.800 -0.020 0.000 1.160 40 D HN 0.321 nan 8.370 nan 0.000 0.549 41 F N 2.100 122.097 119.950 0.078 0.000 2.399 41 F HA 0.166 4.693 4.527 -0.000 0.000 0.342 41 F C 1.748 177.561 175.800 0.021 0.000 1.106 41 F CA -0.888 57.047 58.000 -0.109 0.000 1.196 41 F CB 0.653 39.487 39.000 -0.277 0.000 1.163 41 F HN 0.470 nan 8.300 nan 0.000 0.547 42 W N 0.074 121.513 121.300 0.232 0.000 2.737 42 W HA 0.068 4.728 4.660 -0.000 0.000 0.262 42 W C -0.073 176.515 176.519 0.116 0.000 1.282 42 W CA 0.043 57.471 57.345 0.138 0.000 1.386 42 W CB -0.460 29.056 29.460 0.094 0.000 1.099 42 W HN 0.340 nan 8.180 nan 0.000 0.621 43 D N 2.549 122.759 120.400 -0.316 0.000 2.365 43 D HA 0.102 4.742 4.640 -0.000 0.000 0.237 43 D C 0.917 177.157 176.300 -0.101 0.000 1.190 43 D CA 0.118 53.956 54.000 -0.271 0.000 0.867 43 D CB 1.171 41.572 40.800 -0.664 0.000 1.050 43 D HN -0.027 nan 8.370 nan 0.000 0.491 44 K N 1.197 121.607 120.400 0.016 0.000 2.362 44 K HA -0.078 4.242 4.320 -0.000 0.000 0.200 44 K C 1.692 178.283 176.600 -0.015 0.000 1.046 44 K CA 1.219 57.523 56.287 0.028 0.000 0.952 44 K CB 0.100 32.627 32.500 0.046 0.000 0.753 44 K HN 0.482 nan 8.250 nan 0.000 0.466 45 T N -2.530 111.993 114.554 -0.053 0.000 3.100 45 T HA 0.102 4.452 4.350 -0.000 0.000 0.253 45 T C 1.360 175.984 174.700 -0.127 0.000 1.118 45 T CA 0.337 62.395 62.100 -0.071 0.000 1.058 45 T CB 0.058 68.889 68.868 -0.061 0.000 0.953 45 T HN 0.288 nan 8.240 nan 0.000 0.515 46 G N 2.532 111.216 108.800 -0.193 0.000 2.249 46 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 46 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 46 G C 0.186 174.882 174.900 -0.340 0.000 1.036 46 G CA 0.435 45.350 45.100 -0.307 0.000 0.824 46 G HN 1.207 nan 8.290 nan 0.000 0.504 47 T N -2.239 112.131 114.554 -0.307 0.000 2.930 47 T HA 0.338 4.687 4.350 -0.000 0.000 0.306 47 T C 1.506 175.976 174.700 -0.383 0.000 1.045 47 T CA 0.172 62.109 62.100 -0.272 0.000 1.134 47 T CB 1.130 69.902 68.868 -0.160 0.000 0.961 47 T HN 0.081 nan 8.240 nan 0.000 0.545 48 N N 0.835 119.277 118.700 -0.430 0.000 2.166 48 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 48 N C 1.336 176.447 175.510 -0.664 0.000 1.019 48 N CA 1.122 53.741 53.050 -0.719 0.000 0.856 48 N CB -0.790 36.998 38.487 -1.166 0.000 0.993 48 N HN 0.814 nan 8.380 nan 0.000 0.426 49 Y N 2.063 122.061 120.300 -0.503 0.000 2.114 49 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 49 Y C 1.836 177.633 175.900 -0.172 0.000 1.165 49 Y CA 1.781 59.726 58.100 -0.259 0.000 1.148 49 Y CB -0.254 38.116 38.460 -0.149 0.000 0.972 49 Y HN 0.086 nan 8.280 nan 0.000 0.504 50 N N -0.361 118.166 118.700 -0.289 0.000 2.305 50 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 50 N C 1.264 176.505 175.510 -0.449 0.000 1.019 50 N CA 1.075 53.886 53.050 -0.399 0.000 0.869 50 N CB -0.423 37.725 38.487 -0.565 0.000 1.000 50 N HN 0.374 nan 8.380 nan 0.000 0.431 51 N N 0.788 119.152 118.700 -0.560 0.000 2.300 51 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 51 N C 1.814 177.168 175.510 -0.260 0.000 1.016 51 N CA 0.843 53.503 53.050 -0.649 0.000 0.876 51 N CB -0.669 37.007 38.487 -1.351 0.000 0.979 51 N HN 0.233 nan 8.380 nan 0.000 0.432 52 G N 1.991 110.684 108.800 -0.178 0.000 2.491 52 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 52 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 52 G C -0.727 174.258 174.900 0.141 0.000 1.180 52 G CA 0.762 45.944 45.100 0.137 0.000 0.774 52 G HN 0.336 nan 8.290 nan 0.000 0.562 53 P HA -0.039 nan 4.420 nan 0.000 0.215 53 P C 2.200 179.562 177.300 0.103 0.000 1.157 53 P CA 0.970 64.126 63.100 0.092 0.000 0.868 53 P CB -0.141 31.586 31.700 0.044 0.000 0.788 54 V N -0.408 119.579 119.914 0.121 0.000 2.332 54 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 54 V C 2.386 178.557 176.094 0.128 0.000 1.055 54 V CA 1.728 64.135 62.300 0.177 0.000 1.038 54 V CB -1.268 30.708 31.823 0.254 0.000 0.651 54 V HN 0.069 nan 8.190 nan 0.000 0.450 55 L N 0.126 121.422 121.223 0.122 0.000 2.046 55 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 55 L C 2.645 179.369 176.870 -0.244 0.000 1.077 55 L CA 2.383 57.187 54.840 -0.060 0.000 0.747 55 L CB -0.870 41.141 42.059 -0.081 0.000 0.896 55 L HN 0.346 nan 8.230 nan 0.000 0.432 56 S N -0.498 115.079 115.700 -0.205 0.000 2.353 56 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 56 S C 2.210 176.815 174.600 0.008 0.000 1.035 56 S CA 1.596 59.742 58.200 -0.090 0.000 1.025 56 S CB -0.260 63.057 63.200 0.196 0.000 0.902 56 S HN 0.559 nan 8.310 nan 0.000 0.440 57 R N -0.962 119.569 120.500 0.052 0.000 2.115 57 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 57 R C 2.123 178.447 176.300 0.040 0.000 1.111 57 R CA 1.532 57.667 56.100 0.057 0.000 0.976 57 R CB -0.521 29.830 30.300 0.085 0.000 0.870 57 R HN 0.536 nan 8.270 nan 0.000 0.445 58 F N 0.901 120.790 119.950 -0.102 0.000 2.146 58 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 58 F C 2.035 177.729 175.800 -0.176 0.000 1.096 58 F CA 1.130 59.049 58.000 -0.134 0.000 1.275 58 F CB -0.037 38.858 39.000 -0.175 0.000 1.008 58 F HN -0.286 nan 8.300 nan 0.000 0.480 59 V N -0.053 119.816 119.914 -0.075 0.000 2.358 59 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 59 V C 2.292 178.299 176.094 -0.144 0.000 1.047 59 V CA 1.917 64.134 62.300 -0.139 0.000 1.035 59 V CB -0.744 31.030 31.823 -0.083 0.000 0.658 59 V HN 0.302 nan 8.190 nan 0.000 0.452 60 Q N 0.707 120.463 119.800 -0.073 0.000 2.096 60 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 60 Q C 2.147 178.071 176.000 -0.127 0.000 0.982 60 Q CA 1.875 57.644 55.803 -0.056 0.000 0.850 60 Q CB -0.323 28.410 28.738 -0.009 0.000 0.901 60 Q HN 0.574 nan 8.270 nan 0.000 0.422 61 K N -0.990 119.296 120.400 -0.190 0.000 2.057 61 K HA -0.094 4.225 4.320 -0.000 0.000 0.207 61 K C 2.026 178.426 176.600 -0.334 0.000 1.049 61 K CA 1.457 57.601 56.287 -0.238 0.000 0.931 61 K CB -0.188 32.147 32.500 -0.275 0.000 0.714 61 K HN 0.073 nan 8.250 nan 0.000 0.440 62 V N 2.033 121.633 119.914 -0.523 0.000 2.343 62 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 62 V C 2.222 178.105 176.094 -0.352 0.000 1.051 62 V CA 1.578 63.483 62.300 -0.657 0.000 1.036 62 V CB -0.417 30.866 31.823 -0.899 0.000 0.654 62 V HN 0.270 nan 8.190 nan 0.000 0.451 63 L N -0.367 120.716 121.223 -0.233 0.000 2.017 63 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 63 L C 2.419 179.230 176.870 -0.098 0.000 1.073 63 L CA 1.674 56.438 54.840 -0.128 0.000 0.745 63 L CB -0.836 41.176 42.059 -0.078 0.000 0.894 63 L HN 0.314 nan 8.230 nan 0.000 0.432 64 D N 0.150 120.491 120.400 -0.099 0.000 2.117 64 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 64 D C 2.125 178.388 176.300 -0.061 0.000 0.987 64 D CA 1.256 55.215 54.000 -0.068 0.000 0.829 64 D CB -0.112 40.651 40.800 -0.063 0.000 0.961 64 D HN 0.415 nan 8.370 nan 0.000 0.460 65 E N -0.306 119.844 120.200 -0.084 0.000 2.150 65 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 65 E C 2.025 178.613 176.600 -0.020 0.000 0.985 65 E CA 1.448 57.819 56.400 -0.048 0.000 0.814 65 E CB 0.004 29.675 29.700 -0.047 0.000 0.752 65 E HN 0.385 nan 8.360 nan 0.000 0.466 66 T N -3.581 110.951 114.554 -0.038 0.000 3.044 66 T HA 0.227 4.577 4.350 -0.000 0.000 0.255 66 T C 1.681 176.375 174.700 -0.009 0.000 1.073 66 T CA 0.509 62.607 62.100 -0.003 0.000 1.125 66 T CB 0.581 69.450 68.868 0.001 0.000 0.908 66 T HN 0.263 nan 8.240 nan 0.000 0.480 67 G N 1.563 110.348 108.800 -0.025 0.000 2.179 67 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.260 67 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.260 67 G C 0.334 175.224 174.900 -0.017 0.000 0.977 67 G CA 0.047 45.136 45.100 -0.019 0.000 0.641 67 G HN 1.180 nan 8.290 nan 0.000 0.533 68 A N -0.161 122.647 122.820 -0.019 0.000 2.366 68 A HA 0.693 5.013 4.320 -0.000 0.000 0.249 68 A C 1.331 178.906 177.584 -0.015 0.000 1.084 68 A CA 1.141 53.171 52.037 -0.012 0.000 0.794 68 A CB 0.523 19.520 19.000 -0.005 0.000 1.034 68 A HN 0.470 nan 8.150 nan 0.000 0.491 69 K N -0.004 120.391 120.400 -0.008 0.000 2.137 69 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 69 K C 0.052 176.649 176.600 -0.004 0.000 1.052 69 K CA 1.097 57.380 56.287 -0.007 0.000 0.961 69 K CB -0.054 32.443 32.500 -0.005 0.000 0.741 69 K HN 0.674 nan 8.250 nan 0.000 0.452 70 K N 0.427 120.828 120.400 0.001 0.000 2.512 70 K HA 0.259 4.579 4.320 -0.000 0.000 0.263 70 K C -1.099 175.509 176.600 0.013 0.000 0.966 70 K CA -0.920 55.372 56.287 0.008 0.000 0.851 70 K CB 2.564 35.069 32.500 0.009 0.000 1.395 70 K HN -0.064 nan 8.250 nan 0.000 0.440 71 V N -2.126 117.799 119.914 0.018 0.000 2.994 71 V HA 0.604 4.724 4.120 -0.000 0.000 0.318 71 V C -0.852 175.260 176.094 0.031 0.000 1.085 71 V CA -0.741 61.570 62.300 0.020 0.000 0.998 71 V CB 1.879 33.698 31.823 -0.005 0.000 1.063 71 V HN 0.591 nan 8.190 nan 0.000 0.447 72 D N 0.980 121.403 120.400 0.037 0.000 2.252 72 D HA 0.704 5.343 4.640 -0.000 0.000 0.245 72 D C -0.711 175.585 176.300 -0.007 0.000 1.009 72 D CA -0.070 53.942 54.000 0.020 0.000 0.870 72 D CB 2.243 43.073 40.800 0.049 0.000 1.251 72 D HN 0.637 nan 8.370 nan 0.000 0.460 73 I N 0.881 121.434 120.570 -0.030 0.000 2.509 73 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 73 I C -0.729 175.349 176.117 -0.065 0.000 1.020 73 I CA -0.994 60.279 61.300 -0.045 0.000 1.088 73 I CB 2.319 40.316 38.000 -0.005 0.000 1.267 73 I HN -0.090 nan 8.210 nan 0.000 0.430 74 V N 5.181 125.024 119.914 -0.118 0.000 2.376 74 V HA 0.675 4.795 4.120 -0.000 0.000 0.287 74 V C -0.082 175.961 176.094 -0.084 0.000 1.015 74 V CA -0.428 61.810 62.300 -0.103 0.000 0.834 74 V CB 1.383 33.101 31.823 -0.174 0.000 1.001 74 V HN 0.811 nan 8.190 nan 0.000 0.428 75 A N 3.520 126.376 122.820 0.060 0.000 2.365 75 A HA 0.758 5.077 4.320 -0.000 0.000 0.318 75 A C -0.846 176.904 177.584 0.276 0.000 1.091 75 A CA -0.580 51.548 52.037 0.153 0.000 0.763 75 A CB 1.168 20.234 19.000 0.110 0.000 1.248 75 A HN 0.939 nan 8.150 nan 0.000 0.442 76 H N 2.011 121.223 119.070 0.237 0.000 2.466 76 H HA 0.504 5.060 4.556 -0.000 0.000 0.338 76 H C 0.857 176.252 175.328 0.112 0.000 1.091 76 H CA 0.518 56.647 56.048 0.134 0.000 1.207 76 H CB 1.385 31.172 29.762 0.042 0.000 1.466 76 H HN 1.128 nan 8.280 nan 0.000 0.493 77 S N 3.053 118.618 115.700 -0.226 0.000 4.112 77 S HA -0.395 4.075 4.470 -0.000 0.000 0.602 77 S C 1.624 176.180 174.600 -0.074 0.000 1.939 77 S CA 1.989 60.087 58.200 -0.169 0.000 4.230 77 S CB -0.956 62.054 63.200 -0.316 0.000 0.245 77 S HN 0.824 nan 8.310 nan 0.000 0.530 78 M N 2.470 122.018 119.600 -0.087 0.000 2.346 78 M HA 0.084 4.564 4.480 -0.000 0.000 0.263 78 M C 1.846 178.103 176.300 -0.071 0.000 1.064 78 M CA 2.528 57.776 55.300 -0.086 0.000 1.083 78 M CB -1.233 31.303 32.600 -0.106 0.000 1.399 78 M HN 0.614 nan 8.290 nan 0.000 0.435 79 G N -1.151 107.642 108.800 -0.011 0.000 2.448 79 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 79 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 79 G C 1.494 176.423 174.900 0.049 0.000 1.127 79 G CA 0.714 45.840 45.100 0.043 0.000 0.766 79 G HN 0.619 nan 8.290 nan 0.000 0.552 80 G N 0.974 109.803 108.800 0.049 0.000 2.408 80 G HA2 0.085 4.044 3.960 -0.000 0.000 0.217 80 G HA3 0.085 4.044 3.960 -0.000 0.000 0.217 80 G C 2.011 176.944 174.900 0.054 0.000 1.150 80 G CA 1.409 46.550 45.100 0.069 0.000 0.776 80 G HN 0.591 nan 8.290 nan 0.000 0.542 81 A N 1.515 124.337 122.820 0.004 0.000 1.873 81 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 81 A C 2.276 179.878 177.584 0.030 0.000 1.186 81 A CA 1.841 53.876 52.037 -0.003 0.000 0.616 81 A CB -0.458 18.505 19.000 -0.062 0.000 0.823 81 A HN 0.337 nan 8.150 nan 0.000 0.442 82 N N -0.079 118.603 118.700 -0.031 0.000 2.166 82 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 82 N C 1.681 177.276 175.510 0.142 0.000 1.019 82 N CA 1.890 54.922 53.050 -0.030 0.000 0.856 82 N CB -0.882 37.477 38.487 -0.214 0.000 0.993 82 N HN 0.497 nan 8.380 nan 0.000 0.426 83 T N 1.722 116.362 114.554 0.143 0.000 2.737 83 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 83 T C 2.159 177.015 174.700 0.260 0.000 1.038 83 T CA 0.580 62.811 62.100 0.217 0.000 1.144 83 T CB -0.216 68.754 68.868 0.170 0.000 0.866 83 T HN 0.116 nan 8.240 nan 0.000 0.434 84 L N -0.324 121.020 121.223 0.201 0.000 2.131 84 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 84 L C 2.325 179.289 176.870 0.156 0.000 1.092 84 L CA 1.281 56.224 54.840 0.170 0.000 0.759 84 L CB -0.497 41.630 42.059 0.113 0.000 0.903 84 L HN 0.280 nan 8.230 nan 0.000 0.435 85 Y N -0.665 119.676 120.300 0.067 0.000 2.242 85 Y HA -0.349 4.201 4.550 -0.000 0.000 0.291 85 Y C 2.608 178.564 175.900 0.094 0.000 1.137 85 Y CA 1.627 59.758 58.100 0.052 0.000 1.181 85 Y CB -0.330 38.146 38.460 0.026 0.000 0.989 85 Y HN 0.197 nan 8.280 nan 0.000 0.527 86 Y N 0.234 120.601 120.300 0.112 0.000 2.181 86 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 86 Y C 1.956 177.843 175.900 -0.022 0.000 1.146 86 Y CA 1.806 59.932 58.100 0.044 0.000 1.164 86 Y CB -0.655 37.861 38.460 0.094 0.000 0.982 86 Y HN 0.188 nan 8.280 nan 0.000 0.515 87 I N 0.041 120.514 120.570 -0.162 0.000 2.406 87 I HA -0.199 3.971 4.170 -0.000 0.000 0.249 87 I C 2.556 178.566 176.117 -0.178 0.000 1.122 87 I CA 1.361 62.515 61.300 -0.243 0.000 1.431 87 I CB -0.324 37.648 38.000 -0.046 0.000 1.087 87 I HN 0.119 nan 8.210 nan 0.000 0.424 88 K N 1.117 121.437 120.400 -0.134 0.000 2.044 88 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 88 K C 1.426 177.902 176.600 -0.206 0.000 1.049 88 K CA 1.653 57.856 56.287 -0.139 0.000 0.945 88 K CB 0.071 32.511 32.500 -0.099 0.000 0.724 88 K HN 0.349 nan 8.250 nan 0.000 0.440 89 N N -0.683 117.811 118.700 -0.344 0.000 2.294 89 N HA 0.150 4.890 4.740 -0.000 0.000 0.186 89 N C 0.363 175.704 175.510 -0.282 0.000 1.107 89 N CA -0.303 52.524 53.050 -0.372 0.000 0.884 89 N CB 0.677 38.767 38.487 -0.661 0.000 1.030 89 N HN -0.004 nan 8.380 nan 0.000 0.482 90 L N 0.247 121.314 121.223 -0.260 0.000 2.836 90 L HA 0.254 4.594 4.340 -0.000 0.000 0.216 90 L C 0.450 177.215 176.870 -0.175 0.000 1.861 90 L CA -0.559 54.201 54.840 -0.134 0.000 2.145 90 L CB 0.128 42.211 42.059 0.040 0.000 2.671 90 L HN 0.112 nan 8.230 nan 0.000 0.594 91 D N -0.479 119.832 120.400 -0.147 0.000 2.427 91 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 91 D C 1.086 177.158 176.300 -0.380 0.000 1.157 91 D CA 0.157 54.055 54.000 -0.171 0.000 0.828 91 D CB 0.304 41.092 40.800 -0.020 0.000 0.974 91 D HN 0.596 nan 8.370 nan 0.000 0.498 92 G N 0.483 108.735 108.800 -0.915 0.000 2.880 92 G HA2 0.026 3.986 3.960 -0.000 0.000 0.209 92 G HA3 0.026 3.986 3.960 -0.000 0.000 0.209 92 G C 1.516 176.149 174.900 -0.444 0.000 1.157 92 G CA 0.253 44.662 45.100 -1.153 0.000 0.779 92 G HN 0.374 nan 8.290 nan 0.000 0.539 93 G N 1.673 110.290 108.800 -0.306 0.000 2.517 93 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.222 93 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.222 93 G C 1.356 176.197 174.900 -0.099 0.000 1.109 93 G CA 1.320 46.326 45.100 -0.157 0.000 0.746 93 G HN 0.631 nan 8.290 nan 0.000 0.576 94 N N -1.184 117.459 118.700 -0.095 0.000 2.241 94 N HA 0.122 4.862 4.740 -0.000 0.000 0.238 94 N C 0.831 176.321 175.510 -0.035 0.000 1.244 94 N CA -0.194 52.825 53.050 -0.052 0.000 0.880 94 N CB 0.279 38.741 38.487 -0.041 0.000 1.179 94 N HN 0.221 nan 8.380 nan 0.000 0.513 95 K N 0.132 120.511 120.400 -0.035 0.000 2.402 95 K HA 0.285 4.605 4.320 -0.000 0.000 0.204 95 K C -0.474 176.151 176.600 0.042 0.000 1.056 95 K CA 0.011 56.309 56.287 0.018 0.000 1.069 95 K CB 1.709 34.255 32.500 0.076 0.000 0.888 95 K HN -0.050 nan 8.250 nan 0.000 0.546 96 V N 0.237 120.158 119.914 0.012 0.000 2.735 96 V HA 0.442 4.562 4.120 -0.000 0.000 0.310 96 V C 0.114 176.189 176.094 -0.031 0.000 1.061 96 V CA -0.557 61.750 62.300 0.011 0.000 0.913 96 V CB 1.698 33.535 31.823 0.024 0.000 1.005 96 V HN 0.144 nan 8.190 nan 0.000 0.428 97 A N 3.251 126.051 122.820 -0.034 0.000 2.080 97 A HA 0.417 4.737 4.320 -0.000 0.000 0.211 97 A C 0.616 178.146 177.584 -0.090 0.000 1.708 97 A CA 0.098 52.109 52.037 -0.044 0.000 0.825 97 A CB 0.129 19.126 19.000 -0.004 0.000 1.261 97 A HN 0.677 nan 8.150 nan 0.000 0.573 98 N N 0.378 119.040 118.700 -0.065 0.000 2.419 98 N HA 0.500 5.239 4.740 -0.000 0.000 0.277 98 N C -1.447 173.985 175.510 -0.130 0.000 1.006 98 N CA 0.021 53.018 53.050 -0.089 0.000 0.923 98 N CB 2.090 40.572 38.487 -0.008 0.000 1.140 98 N HN 0.071 nan 8.380 nan 0.000 0.488 99 V N 2.301 122.076 119.914 -0.231 0.000 2.448 99 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 99 V C -0.182 175.880 176.094 -0.053 0.000 1.025 99 V CA -0.725 61.462 62.300 -0.189 0.000 0.859 99 V CB 2.033 33.616 31.823 -0.400 0.000 0.988 99 V HN 0.302 nan 8.190 nan 0.000 0.431 100 V N 4.100 124.014 119.914 0.001 0.000 2.443 100 V HA 0.549 4.669 4.120 -0.000 0.000 0.293 100 V C 0.131 176.268 176.094 0.072 0.000 1.021 100 V CA -0.462 61.861 62.300 0.038 0.000 0.848 100 V CB 2.137 33.959 31.823 -0.003 0.000 0.998 100 V HN 1.004 nan 8.190 nan 0.000 0.424 101 T N 3.426 118.049 114.554 0.114 0.000 2.895 101 T HA 0.830 5.180 4.350 -0.000 0.000 0.283 101 T C -0.715 174.066 174.700 0.135 0.000 1.014 101 T CA -0.722 61.458 62.100 0.134 0.000 1.037 101 T CB 1.566 70.522 68.868 0.147 0.000 1.006 101 T HN 0.369 nan 8.240 nan 0.000 0.468 102 L N 2.345 123.667 121.223 0.165 0.000 2.345 102 L HA 0.619 4.959 4.340 -0.000 0.000 0.274 102 L C 1.193 178.203 176.870 0.235 0.000 0.999 102 L CA -0.977 53.964 54.840 0.168 0.000 0.849 102 L CB 1.143 43.282 42.059 0.133 0.000 1.220 102 L HN 1.153 nan 8.230 nan 0.000 0.422 103 G N 2.163 111.095 108.800 0.219 0.000 2.341 103 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.292 103 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.292 103 G C 0.576 175.573 174.900 0.161 0.000 1.021 103 G CA 0.203 45.446 45.100 0.238 0.000 0.905 103 G HN 0.948 nan 8.290 nan 0.000 0.508 104 G N -0.741 108.132 108.800 0.121 0.000 2.398 104 G HA2 0.598 4.558 3.960 -0.000 0.000 0.246 104 G HA3 0.598 4.558 3.960 -0.000 0.000 0.246 104 G C 0.748 175.637 174.900 -0.018 0.000 1.289 104 G CA 0.423 45.556 45.100 0.054 0.000 0.869 104 G HN 1.586 nan 8.290 nan 0.000 0.543 105 A N 2.869 125.657 122.820 -0.052 0.000 3.105 105 A HA 0.203 4.523 4.320 -0.000 0.000 0.272 105 A C 1.655 179.176 177.584 -0.105 0.000 1.466 105 A CA -0.520 51.451 52.037 -0.110 0.000 1.101 105 A CB -0.415 18.517 19.000 -0.114 0.000 1.065 105 A HN 0.624 nan 8.150 nan 0.000 0.643 106 N N 1.217 119.864 118.700 -0.087 0.000 2.137 106 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 106 N C 1.310 176.766 175.510 -0.091 0.000 1.017 106 N CA 1.276 54.287 53.050 -0.065 0.000 0.859 106 N CB -0.212 38.246 38.487 -0.049 0.000 1.002 106 N HN 0.632 nan 8.380 nan 0.000 0.428 107 R N 0.614 121.023 120.500 -0.152 0.000 2.339 107 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 107 R C 1.494 177.726 176.300 -0.115 0.000 1.018 107 R CA 0.058 56.070 56.100 -0.147 0.000 1.036 107 R CB -0.139 30.027 30.300 -0.222 0.000 0.899 107 R HN 0.257 nan 8.270 nan 0.000 0.473 108 L N -0.518 120.642 121.223 -0.106 0.000 2.552 108 L HA -0.035 4.305 4.340 -0.000 0.000 0.227 108 L C 1.248 178.095 176.870 -0.039 0.000 1.146 108 L CA 0.902 55.694 54.840 -0.080 0.000 0.858 108 L CB 0.058 42.062 42.059 -0.093 0.000 0.969 108 L HN 0.163 nan 8.230 nan 0.000 0.451 109 T N -2.960 111.582 114.554 -0.020 0.000 3.138 109 T HA 0.090 4.440 4.350 -0.000 0.000 0.245 109 T C 0.579 175.289 174.700 0.018 0.000 0.982 109 T CA 0.432 62.554 62.100 0.037 0.000 1.134 109 T CB 0.894 69.811 68.868 0.083 0.000 1.032 109 T HN 0.175 nan 8.240 nan 0.000 0.442 110 T N -0.835 113.710 114.554 -0.016 0.000 2.786 110 T HA 0.525 4.875 4.350 -0.000 0.000 0.316 110 T C -0.202 174.460 174.700 -0.064 0.000 1.503 110 T CA 0.054 62.134 62.100 -0.033 0.000 1.019 110 T CB 1.392 70.241 68.868 -0.031 0.000 1.415 110 T HN 0.129 nan 8.240 nan 0.000 0.496 111 G N 1.221 109.983 108.800 -0.063 0.000 3.126 111 G HA2 0.283 4.243 3.960 -0.000 0.000 0.224 111 G HA3 0.283 4.243 3.960 -0.000 0.000 0.224 111 G C 0.184 175.028 174.900 -0.092 0.000 1.142 111 G CA -0.045 45.010 45.100 -0.076 0.000 0.759 111 G HN 0.630 nan 8.290 nan 0.000 0.550 112 K N 0.687 121.025 120.400 -0.105 0.000 2.203 112 K HA 0.646 4.966 4.320 -0.000 0.000 0.251 112 K C -0.427 176.028 176.600 -0.241 0.000 0.944 112 K CA -0.857 55.351 56.287 -0.132 0.000 0.829 112 K CB 1.698 34.146 32.500 -0.087 0.000 1.125 112 K HN -0.044 nan 8.250 nan 0.000 0.430 113 A N 5.543 128.169 122.820 -0.323 0.000 2.671 113 A HA 0.240 4.560 4.320 -0.000 0.000 0.306 113 A C -0.094 177.279 177.584 -0.351 0.000 1.473 113 A CA -0.460 51.158 52.037 -0.698 0.000 1.155 113 A CB -0.701 17.940 19.000 -0.598 0.000 1.123 113 A HN 0.712 nan 8.150 nan 0.000 0.545 114 L N 4.577 125.671 121.223 -0.216 0.000 2.615 114 L HA 0.081 4.421 4.340 -0.000 0.000 0.271 114 L C -0.881 176.106 176.870 0.194 0.000 1.183 114 L CA -1.057 53.797 54.840 0.025 0.000 0.933 114 L CB 0.541 42.627 42.059 0.045 0.000 1.199 114 L HN 0.546 nan 8.230 nan 0.000 0.487 115 P HA -0.050 nan 4.420 nan 0.000 0.226 115 P C 0.849 178.195 177.300 0.076 0.000 1.153 115 P CA 1.183 64.355 63.100 0.121 0.000 0.777 115 P CB 0.445 32.184 31.700 0.065 0.000 0.794 116 G N -0.066 108.763 108.800 0.048 0.000 2.615 116 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 116 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 116 G C 0.607 175.500 174.900 -0.012 0.000 1.339 116 G CA 0.358 45.459 45.100 0.003 0.000 0.884 116 G HN 0.312 nan 8.290 nan 0.000 0.559 117 T N -2.740 111.798 114.554 -0.026 0.000 3.023 117 T HA 0.286 4.636 4.350 -0.000 0.000 0.253 117 T C 0.566 175.256 174.700 -0.016 0.000 1.038 117 T CA 1.184 63.269 62.100 -0.025 0.000 0.962 117 T CB 0.349 69.195 68.868 -0.036 0.000 1.018 117 T HN 0.625 nan 8.240 nan 0.000 0.521 118 D N 3.979 124.372 120.400 -0.013 0.000 2.342 118 D HA 0.145 4.785 4.640 -0.000 0.000 0.260 118 D C -1.106 175.193 176.300 -0.002 0.000 1.278 118 D CA -1.824 52.172 54.000 -0.008 0.000 0.910 118 D CB 1.809 42.605 40.800 -0.007 0.000 1.079 118 D HN 0.177 nan 8.370 nan 0.000 0.496 119 P HA -0.067 nan 4.420 nan 0.000 0.226 119 P C 0.394 177.696 177.300 0.003 0.000 1.153 119 P CA 0.559 63.660 63.100 0.000 0.000 0.777 119 P CB 0.590 32.289 31.700 -0.002 0.000 0.794 120 N N -0.923 117.778 118.700 0.002 0.000 2.392 120 N HA 0.008 4.748 4.740 -0.000 0.000 0.177 120 N C 0.656 176.169 175.510 0.006 0.000 1.066 120 N CA 0.492 53.544 53.050 0.003 0.000 0.895 120 N CB 0.176 38.663 38.487 0.001 0.000 0.988 120 N HN 0.182 nan 8.380 nan 0.000 0.457 121 Q N 0.582 120.386 119.800 0.007 0.000 2.380 121 Q HA 0.137 4.477 4.340 -0.000 0.000 0.245 121 Q C -1.531 174.477 176.000 0.013 0.000 0.893 121 Q CA -0.339 55.470 55.803 0.010 0.000 0.922 121 Q CB 1.031 29.773 28.738 0.007 0.000 1.432 121 Q HN 0.039 nan 8.270 nan 0.000 0.434 122 K N 3.212 123.627 120.400 0.024 0.000 2.295 122 K HA 0.340 4.660 4.320 -0.000 0.000 0.270 122 K C 0.385 177.004 176.600 0.032 0.000 1.011 122 K CA -0.227 56.084 56.287 0.039 0.000 0.953 122 K CB 0.770 33.306 32.500 0.060 0.000 0.956 122 K HN 0.516 nan 8.250 nan 0.000 0.477 123 I N 3.786 124.375 120.570 0.031 0.000 2.683 123 I HA -0.081 4.089 4.170 -0.000 0.000 0.286 123 I C 0.205 176.283 176.117 -0.064 0.000 1.175 123 I CA 0.219 61.479 61.300 -0.067 0.000 1.429 123 I CB 0.086 38.015 38.000 -0.119 0.000 1.371 123 I HN 0.266 nan 8.210 nan 0.000 0.569 124 L N 7.181 128.317 121.223 -0.144 0.000 2.325 124 L HA 0.432 4.772 4.340 -0.000 0.000 0.279 124 L C -0.984 175.777 176.870 -0.182 0.000 1.054 124 L CA -0.657 54.159 54.840 -0.040 0.000 0.804 124 L CB 0.875 42.934 42.059 0.000 0.000 1.200 124 L HN 0.407 nan 8.230 nan 0.000 0.436 125 Y N 0.086 120.407 120.300 0.035 0.000 2.446 125 Y HA 0.461 5.011 4.550 -0.000 0.000 0.345 125 Y C -0.005 175.919 175.900 0.040 0.000 0.984 125 Y CA -0.803 57.320 58.100 0.039 0.000 1.058 125 Y CB 2.437 40.920 38.460 0.039 0.000 1.220 125 Y HN 0.354 nan 8.280 nan 0.000 0.455 126 T N 1.540 116.208 114.554 0.190 0.000 2.963 126 T HA 0.221 4.571 4.350 -0.000 0.000 0.328 126 T C -0.688 174.091 174.700 0.131 0.000 1.048 126 T CA -0.758 61.415 62.100 0.122 0.000 1.033 126 T CB 0.860 69.765 68.868 0.063 0.000 1.010 126 T HN 0.501 nan 8.240 nan 0.000 0.469 127 S N 4.156 119.945 115.700 0.149 0.000 2.410 127 S HA 0.563 5.033 4.470 -0.000 0.000 0.304 127 S C -0.010 174.673 174.600 0.138 0.000 1.095 127 S CA -0.717 57.595 58.200 0.186 0.000 1.089 127 S CB -0.296 63.047 63.200 0.238 0.000 0.968 127 S HN 0.566 nan 8.310 nan 0.000 0.480 128 I N 6.762 127.382 120.570 0.083 0.000 2.336 128 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 128 I C -0.791 175.355 176.117 0.050 0.000 0.991 128 I CA -0.899 60.364 61.300 -0.062 0.000 1.227 128 I CB 0.895 38.864 38.000 -0.053 0.000 1.366 128 I HN 0.690 nan 8.210 nan 0.000 0.466 129 Y N 2.888 123.190 120.300 0.003 0.000 2.571 129 Y HA 0.658 5.208 4.550 -0.000 0.000 0.341 129 Y C -0.639 175.254 175.900 -0.011 0.000 1.076 129 Y CA -1.290 56.820 58.100 0.016 0.000 1.029 129 Y CB 1.287 39.761 38.460 0.024 0.000 1.308 129 Y HN 0.396 nan 8.280 nan 0.000 0.461 130 S N 0.667 116.468 115.700 0.170 0.000 2.475 130 S HA 0.345 4.815 4.470 -0.000 0.000 0.298 130 S C 0.834 175.528 174.600 0.157 0.000 1.119 130 S CA -0.062 58.189 58.200 0.085 0.000 1.085 130 S CB 0.971 64.213 63.200 0.071 0.000 1.028 130 S HN 1.069 nan 8.310 nan 0.000 0.489 131 S N 3.713 119.495 115.700 0.136 0.000 2.507 131 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 131 S C 1.379 176.072 174.600 0.156 0.000 0.988 131 S CA 0.621 58.936 58.200 0.191 0.000 0.944 131 S CB -0.311 63.069 63.200 0.300 0.000 0.762 131 S HN 0.914 nan 8.310 nan 0.000 0.526 132 A N 0.784 123.687 122.820 0.138 0.000 2.308 132 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 132 A C 0.616 178.263 177.584 0.104 0.000 1.216 132 A CA -0.158 51.945 52.037 0.110 0.000 0.864 132 A CB -0.144 18.917 19.000 0.102 0.000 0.902 132 A HN 0.438 nan 8.150 nan 0.000 0.499 133 D N 0.531 121.004 120.400 0.121 0.000 2.339 133 D HA 0.171 4.810 4.640 -0.000 0.000 0.256 133 D C 0.712 177.059 176.300 0.079 0.000 1.214 133 D CA -0.022 54.056 54.000 0.131 0.000 0.877 133 D CB 0.583 41.488 40.800 0.176 0.000 1.111 133 D HN 0.100 nan 8.370 nan 0.000 0.478 134 M N 4.085 123.719 119.600 0.057 0.000 2.371 134 M HA 0.122 4.602 4.480 -0.000 0.000 0.246 134 M C 1.480 177.760 176.300 -0.034 0.000 1.103 134 M CA -0.013 55.298 55.300 0.020 0.000 1.010 134 M CB 0.102 32.718 32.600 0.027 0.000 1.457 134 M HN 0.492 nan 8.290 nan 0.000 0.486 135 I N -0.728 119.779 120.570 -0.105 0.000 2.556 135 I HA 0.025 4.195 4.170 -0.000 0.000 0.251 135 I C 0.348 176.297 176.117 -0.279 0.000 1.105 135 I CA 0.551 61.698 61.300 -0.254 0.000 1.436 135 I CB 0.524 38.208 38.000 -0.528 0.000 1.139 135 I HN -0.188 nan 8.210 nan 0.000 0.438 136 V N 2.257 122.010 119.914 -0.269 0.000 2.376 136 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 136 V C -0.080 175.981 176.094 -0.055 0.000 1.015 136 V CA -0.567 61.634 62.300 -0.164 0.000 0.834 136 V CB 1.323 33.059 31.823 -0.146 0.000 1.001 136 V HN 0.158 nan 8.190 nan 0.000 0.428 137 M N 4.399 123.986 119.600 -0.022 0.000 2.248 137 M HA 0.202 4.682 4.480 -0.000 0.000 0.345 137 M C 1.448 177.747 176.300 -0.003 0.000 1.243 137 M CA 0.411 55.745 55.300 0.056 0.000 1.090 137 M CB 0.260 32.984 32.600 0.207 0.000 1.683 137 M HN 0.545 nan 8.290 nan 0.000 0.450 138 N N 2.165 120.862 118.700 -0.006 0.000 2.192 138 N HA -0.255 4.485 4.740 -0.000 0.000 0.188 138 N C 1.254 176.597 175.510 -0.278 0.000 1.013 138 N CA 1.804 54.728 53.050 -0.209 0.000 0.863 138 N CB -0.784 37.606 38.487 -0.161 0.000 0.990 138 N HN 0.864 nan 8.380 nan 0.000 0.430 139 Y N -0.037 120.137 120.300 -0.210 0.000 2.333 139 Y HA 0.036 4.586 4.550 -0.000 0.000 0.290 139 Y C 1.819 177.621 175.900 -0.163 0.000 1.144 139 Y CA 0.847 58.841 58.100 -0.177 0.000 1.228 139 Y CB -0.565 37.831 38.460 -0.106 0.000 0.985 139 Y HN -0.044 nan 8.280 nan 0.000 0.542 140 L N -0.170 120.594 121.223 -0.765 0.000 2.313 140 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 140 L C 2.228 178.891 176.870 -0.344 0.000 1.119 140 L CA 0.882 55.323 54.840 -0.665 0.000 0.809 140 L CB -0.348 41.364 42.059 -0.578 0.000 0.933 140 L HN 0.245 nan 8.230 nan 0.000 0.449 141 S N -0.959 114.554 115.700 -0.313 0.000 2.421 141 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 141 S C 0.867 175.354 174.600 -0.189 0.000 1.035 141 S CA 0.110 58.185 58.200 -0.209 0.000 0.953 141 S CB 0.023 63.110 63.200 -0.188 0.000 0.810 141 S HN 0.302 nan 8.310 nan 0.000 0.497 142 R N 1.201 121.506 120.500 -0.326 0.000 2.522 142 R HA 0.276 4.616 4.340 -0.000 0.000 0.284 142 R C -0.827 175.420 176.300 -0.089 0.000 1.032 142 R CA 0.447 56.451 56.100 -0.160 0.000 1.049 142 R CB 0.137 30.334 30.300 -0.173 0.000 0.956 142 R HN 0.254 nan 8.270 nan 0.000 0.422 143 L N 2.687 123.884 121.223 -0.043 0.000 2.362 143 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 143 L C -0.655 176.173 176.870 -0.070 0.000 0.998 143 L CA -1.105 53.681 54.840 -0.090 0.000 0.820 143 L CB 2.143 44.104 42.059 -0.164 0.000 1.270 143 L HN 0.482 nan 8.230 nan 0.000 0.415 144 D N 2.711 123.067 120.400 -0.074 0.000 2.382 144 D HA 0.324 4.964 4.640 -0.000 0.000 0.259 144 D C 1.045 177.308 176.300 -0.061 0.000 1.224 144 D CA 1.243 55.214 54.000 -0.049 0.000 0.894 144 D CB 1.292 42.067 40.800 -0.042 0.000 1.127 144 D HN 0.841 nan 8.370 nan 0.000 0.487 145 G N 1.291 110.074 108.800 -0.028 0.000 2.232 145 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 145 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 145 G C 0.536 175.442 174.900 0.010 0.000 0.996 145 G CA 0.106 45.197 45.100 -0.014 0.000 0.626 145 G HN 0.834 nan 8.290 nan 0.000 0.509 146 A N 0.038 122.855 122.820 -0.006 0.000 2.246 146 A HA 0.784 5.104 4.320 -0.000 0.000 0.291 146 A C 0.710 178.345 177.584 0.085 0.000 1.103 146 A CA 0.385 52.460 52.037 0.063 0.000 0.844 146 A CB 0.419 19.442 19.000 0.038 0.000 1.136 146 A HN 0.760 nan 8.150 nan 0.000 0.500 147 R N 1.595 122.163 120.500 0.112 0.000 2.296 147 R HA 0.108 4.448 4.340 -0.000 0.000 0.327 147 R C -1.134 175.219 176.300 0.089 0.000 1.137 147 R CA -0.308 55.843 56.100 0.085 0.000 1.020 147 R CB -0.260 30.084 30.300 0.074 0.000 1.110 147 R HN 0.708 nan 8.270 nan 0.000 0.499 148 N N 3.877 122.637 118.700 0.100 0.000 2.408 148 N HA 0.142 4.882 4.740 -0.000 0.000 0.257 148 N C -1.013 174.500 175.510 0.005 0.000 1.064 148 N CA -0.169 52.975 53.050 0.156 0.000 0.952 148 N CB 2.066 40.716 38.487 0.273 0.000 1.093 148 N HN 0.228 nan 8.380 nan 0.000 0.490 149 V N 2.341 122.140 119.914 -0.192 0.000 2.407 149 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 149 V C 0.218 175.880 176.094 -0.719 0.000 1.018 149 V CA -0.822 61.288 62.300 -0.317 0.000 0.842 149 V CB 1.753 33.462 31.823 -0.191 0.000 0.996 149 V HN 0.560 nan 8.190 nan 0.000 0.426 150 Q N 4.690 124.119 119.800 -0.619 0.000 2.235 150 Q HA 0.755 5.095 4.340 -0.000 0.000 0.250 150 Q C -0.732 174.970 176.000 -0.498 0.000 0.909 150 Q CA -0.503 54.891 55.803 -0.682 0.000 0.910 150 Q CB 1.798 30.360 28.738 -0.294 0.000 1.223 150 Q HN 0.878 nan 8.270 nan 0.000 0.432 151 I N -0.938 119.339 120.570 -0.489 0.000 3.206 151 I HA 0.620 4.790 4.170 -0.000 0.000 0.313 151 I C -1.250 174.537 176.117 -0.551 0.000 1.103 151 I CA -1.162 59.866 61.300 -0.454 0.000 0.985 151 I CB 2.200 40.065 38.000 -0.225 0.000 1.240 151 I HN 0.689 nan 8.210 nan 0.000 0.464 152 H N -0.470 118.597 119.070 -0.005 0.000 2.894 152 H HA 0.658 5.214 4.556 -0.000 0.000 0.368 152 H C 0.581 175.919 175.328 0.016 0.000 1.181 152 H CA -0.006 56.051 56.048 0.016 0.000 1.146 152 H CB 1.926 31.697 29.762 0.015 0.000 1.839 152 H HN 1.042 nan 8.280 nan 0.000 0.557 153 G N -0.138 108.762 108.800 0.167 0.000 2.377 153 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.250 153 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.250 153 G C 0.024 174.965 174.900 0.069 0.000 1.039 153 G CA 0.461 45.619 45.100 0.096 0.000 0.625 153 G HN 0.512 nan 8.290 nan 0.000 0.526 154 V N 1.934 121.885 119.914 0.061 0.000 2.498 154 V HA 0.641 4.761 4.120 -0.000 0.000 0.279 154 V C 1.364 177.501 176.094 0.072 0.000 1.048 154 V CA 0.072 62.402 62.300 0.050 0.000 0.967 154 V CB 1.156 32.993 31.823 0.022 0.000 0.988 154 V HN 0.713 nan 8.190 nan 0.000 0.473 155 G N 1.034 109.881 108.800 0.077 0.000 2.557 155 G HA2 0.227 4.187 3.960 -0.000 0.000 0.292 155 G HA3 0.227 4.187 3.960 -0.000 0.000 0.292 155 G C 0.649 175.634 174.900 0.143 0.000 1.237 155 G CA -0.130 45.036 45.100 0.110 0.000 0.978 155 G HN 0.858 nan 8.290 nan 0.000 0.498 156 H N -0.638 118.483 119.070 0.085 0.000 2.353 156 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 156 H C 2.271 177.696 175.328 0.162 0.000 1.090 156 H CA 1.601 57.724 56.048 0.124 0.000 1.327 156 H CB 0.154 29.975 29.762 0.099 0.000 1.383 156 H HN 0.213 nan 8.280 nan 0.000 0.508 157 I N -0.398 120.215 120.570 0.071 0.000 2.584 157 I HA 0.013 4.183 4.170 -0.000 0.000 0.255 157 I C 2.613 178.745 176.117 0.025 0.000 1.145 157 I CA 1.136 62.443 61.300 0.012 0.000 1.462 157 I CB -1.538 36.532 38.000 0.116 0.000 1.102 157 I HN 0.426 nan 8.210 nan 0.000 0.433 158 G N 1.218 110.062 108.800 0.074 0.000 2.479 158 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 158 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 158 G C 1.770 176.667 174.900 -0.006 0.000 1.115 158 G CA 0.233 45.393 45.100 0.099 0.000 0.757 158 G HN 0.330 nan 8.290 nan 0.000 0.560 159 L N -0.372 120.788 121.223 -0.106 0.000 2.265 159 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 159 L C 2.413 179.088 176.870 -0.325 0.000 1.117 159 L CA 0.465 55.199 54.840 -0.178 0.000 0.782 159 L CB -0.187 41.776 42.059 -0.160 0.000 0.914 159 L HN 0.228 nan 8.230 nan 0.000 0.441 160 L N -1.799 119.117 121.223 -0.512 0.000 2.558 160 L HA -0.053 4.287 4.340 -0.000 0.000 0.225 160 L C 0.197 176.535 176.870 -0.886 0.000 1.128 160 L CA 0.291 54.644 54.840 -0.811 0.000 0.868 160 L CB 0.099 41.462 42.059 -1.159 0.000 1.006 160 L HN 0.198 nan 8.230 nan 0.000 0.454 161 Y N -1.531 118.674 120.300 -0.158 0.000 2.577 161 Y HA 0.339 4.889 4.550 -0.000 0.000 0.307 161 Y C 0.292 176.131 175.900 -0.102 0.000 0.940 161 Y CA -0.494 57.540 58.100 -0.111 0.000 1.132 161 Y CB 0.819 39.228 38.460 -0.085 0.000 1.184 161 Y HN -0.147 nan 8.280 nan 0.000 0.611 162 S N -0.707 114.962 115.700 -0.052 0.000 2.502 162 S HA 0.428 4.898 4.470 -0.000 0.000 0.304 162 S C 0.815 175.334 174.600 -0.134 0.000 1.097 162 S CA -0.378 57.782 58.200 -0.065 0.000 1.045 162 S CB 1.428 64.587 63.200 -0.069 0.000 1.019 162 S HN 0.300 nan 8.310 nan 0.000 0.481 163 S N 3.258 118.894 115.700 -0.105 0.000 2.383 163 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 163 S C 1.826 176.330 174.600 -0.159 0.000 1.026 163 S CA 1.343 59.457 58.200 -0.143 0.000 0.981 163 S CB -0.316 62.849 63.200 -0.059 0.000 0.818 163 S HN 0.862 nan 8.310 nan 0.000 0.472 164 Q N 0.946 120.683 119.800 -0.105 0.000 2.079 164 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 164 Q C 1.999 177.922 176.000 -0.129 0.000 0.974 164 Q CA 1.431 57.179 55.803 -0.093 0.000 0.840 164 Q CB -0.169 28.530 28.738 -0.064 0.000 0.898 164 Q HN 0.339 nan 8.270 nan 0.000 0.430 165 V N 1.882 121.708 119.914 -0.147 0.000 2.295 165 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 165 V C 2.030 177.989 176.094 -0.224 0.000 1.049 165 V CA 1.975 64.179 62.300 -0.159 0.000 1.024 165 V CB -0.792 30.939 31.823 -0.153 0.000 0.648 165 V HN 0.464 nan 8.190 nan 0.000 0.447 166 N N 0.373 118.856 118.700 -0.363 0.000 2.069 166 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 166 N C 2.079 177.285 175.510 -0.507 0.000 1.031 166 N CA 1.909 54.551 53.050 -0.679 0.000 0.852 166 N CB -0.535 37.157 38.487 -1.325 0.000 1.018 166 N HN 0.408 nan 8.380 nan 0.000 0.423 167 S N 0.921 116.442 115.700 -0.298 0.000 2.399 167 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 167 S C 2.087 176.682 174.600 -0.007 0.000 1.022 167 S CA 0.596 58.772 58.200 -0.040 0.000 0.983 167 S CB -0.138 63.056 63.200 -0.009 0.000 0.803 167 S HN 0.264 nan 8.310 nan 0.000 0.480 168 L N 0.689 121.876 121.223 -0.061 0.000 2.109 168 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 168 L C 2.122 178.975 176.870 -0.028 0.000 1.086 168 L CA 0.880 55.698 54.840 -0.037 0.000 0.760 168 L CB -0.486 41.536 42.059 -0.063 0.000 0.910 168 L HN 0.291 nan 8.230 nan 0.000 0.437 169 I N 0.058 120.589 120.570 -0.065 0.000 2.226 169 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 169 I C 2.708 178.791 176.117 -0.057 0.000 1.100 169 I CA 1.346 62.601 61.300 -0.074 0.000 1.374 169 I CB -0.306 37.621 38.000 -0.121 0.000 1.057 169 I HN 0.269 nan 8.210 nan 0.000 0.413 170 K N 1.328 121.738 120.400 0.017 0.000 2.009 170 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 170 K C 1.978 178.674 176.600 0.160 0.000 1.049 170 K CA 1.775 58.120 56.287 0.097 0.000 0.929 170 K CB -0.066 32.596 32.500 0.271 0.000 0.714 170 K HN 0.302 nan 8.250 nan 0.000 0.440 171 E N -0.621 119.650 120.200 0.118 0.000 2.058 171 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 171 E C 2.008 178.666 176.600 0.096 0.000 0.997 171 E CA 1.214 57.679 56.400 0.108 0.000 0.801 171 E CB -0.258 29.485 29.700 0.070 0.000 0.746 171 E HN 0.576 nan 8.360 nan 0.000 0.450 172 G N 1.265 110.101 108.800 0.060 0.000 2.459 172 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 172 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 172 G C 1.522 176.462 174.900 0.067 0.000 1.183 172 G CA 0.519 45.648 45.100 0.048 0.000 0.776 172 G HN 0.115 nan 8.290 nan 0.000 0.552 173 L N 0.527 121.793 121.223 0.072 0.000 2.456 173 L HA 0.038 4.378 4.340 -0.000 0.000 0.224 173 L C 1.671 178.711 176.870 0.283 0.000 1.148 173 L CA 0.346 55.270 54.840 0.140 0.000 0.825 173 L CB -0.224 41.862 42.059 0.046 0.000 0.937 173 L HN 0.128 nan 8.230 nan 0.000 0.450 174 N N 0.301 119.162 118.700 0.268 0.000 2.268 174 N HA 0.090 4.830 4.740 -0.000 0.000 0.204 174 N C 1.158 176.759 175.510 0.152 0.000 1.124 174 N CA 0.825 54.029 53.050 0.256 0.000 0.838 174 N CB 0.900 39.542 38.487 0.259 0.000 0.994 174 N HN 0.337 nan 8.380 nan 0.000 0.489 175 G N -0.369 108.503 108.800 0.120 0.000 2.132 175 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 175 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 175 G C 0.780 175.719 174.900 0.066 0.000 1.000 175 G CA 0.036 45.182 45.100 0.078 0.000 0.693 175 G HN 0.442 nan 8.290 nan 0.000 0.515 176 G N -0.042 108.802 108.800 0.072 0.000 3.314 176 G HA2 0.553 4.513 3.960 -0.000 0.000 0.238 176 G HA3 0.553 4.513 3.960 -0.000 0.000 0.238 176 G C 0.921 175.855 174.900 0.056 0.000 1.184 176 G CA 0.981 46.119 45.100 0.062 0.000 0.806 176 G HN 1.041 nan 8.290 nan 0.000 0.536 177 G N -0.823 108.010 108.800 0.055 0.000 2.510 177 G HA2 0.568 4.528 3.960 -0.000 0.000 0.280 177 G HA3 0.568 4.528 3.960 -0.000 0.000 0.280 177 G C -0.444 174.502 174.900 0.077 0.000 1.386 177 G CA -0.440 44.699 45.100 0.066 0.000 1.047 177 G HN 0.318 nan 8.290 nan 0.000 0.527 178 Q N -1.266 118.600 119.800 0.109 0.000 2.456 178 Q HA 0.406 4.746 4.340 -0.000 0.000 0.284 178 Q C -1.620 174.473 176.000 0.155 0.000 1.061 178 Q CA -0.841 55.026 55.803 0.107 0.000 0.799 178 Q CB 2.542 31.331 28.738 0.086 0.000 1.445 178 Q HN 0.486 nan 8.270 nan 0.000 0.411 179 N N 0.568 119.339 118.700 0.118 0.000 2.875 179 N HA 0.046 4.786 4.740 -0.000 0.000 0.253 179 N C -0.952 174.600 175.510 0.070 0.000 1.296 179 N CA 0.078 53.202 53.050 0.123 0.000 0.816 179 N CB 1.270 39.862 38.487 0.176 0.000 1.504 179 N HN 0.675 nan 8.380 nan 0.000 0.582 180 T N -1.107 113.475 114.554 0.047 0.000 3.244 180 T HA 0.304 4.654 4.350 -0.000 0.000 0.254 180 T C 0.392 175.105 174.700 0.021 0.000 1.024 180 T CA -0.229 61.890 62.100 0.032 0.000 0.920 180 T CB -0.099 68.785 68.868 0.027 0.000 1.042 180 T HN 0.186 nan 8.240 nan 0.000 0.572 181 N N 0.000 118.713 118.700 0.022 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.057 53.050 0.011 0.000 0.885 181 N CB 0.000 38.487 38.487 0.000 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667