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 1g7k_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFXRFK VRXEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VXNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV XQKKTXGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYXAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.534 175.510 0.039 0.000 1.280 6 N CA 0.000 53.076 53.050 0.044 0.000 0.885 6 N CB 0.000 38.505 38.487 0.030 0.000 1.341 7 V N -2.716 117.218 119.914 0.033 0.000 3.153 7 V HA 0.344 4.464 4.120 0.000 0.000 0.248 7 V C 0.096 176.146 176.094 -0.074 0.000 1.789 7 V CA -0.122 62.174 62.300 -0.008 0.000 0.974 7 V CB -0.337 31.508 31.823 0.036 0.000 0.955 7 V HN 0.523 nan 8.190 nan 0.000 0.371 8 I N 3.244 123.814 120.570 -0.001 0.000 2.282 8 I HA 0.416 4.587 4.170 0.000 0.000 0.290 8 I C 0.203 176.389 176.117 0.116 0.000 1.090 8 I CA -0.131 61.154 61.300 -0.024 0.000 1.231 8 I CB 0.730 38.737 38.000 0.013 0.000 1.434 8 I HN 0.234 nan 8.210 nan 0.000 0.487 9 K N 4.001 124.420 120.400 0.033 0.000 2.102 9 K HA 0.206 4.526 4.320 0.000 0.000 0.244 9 K C 0.925 177.668 176.600 0.237 0.000 1.021 9 K CA -0.517 55.844 56.287 0.123 0.000 0.913 9 K CB 0.906 33.444 32.500 0.063 0.000 1.062 9 K HN 0.368 nan 8.250 nan 0.000 0.485 10 E N -0.057 120.294 120.200 0.251 0.000 2.265 10 E HA -0.138 4.212 4.350 0.000 0.000 0.196 10 E C -0.033 176.752 176.600 0.308 0.000 0.996 10 E CA 1.033 57.619 56.400 0.310 0.000 0.832 10 E CB 0.069 29.893 29.700 0.206 0.000 0.756 10 E HN 0.324 nan 8.360 nan 0.000 0.491 14 F N -1.075 118.866 119.950 -0.015 0.000 2.645 14 F HA 0.714 5.241 4.527 0.000 0.000 0.310 14 F C -1.567 174.184 175.800 -0.082 0.000 1.102 14 F CA -1.042 56.912 58.000 -0.077 0.000 0.952 14 F CB 1.759 40.630 39.000 -0.216 0.000 1.326 14 F HN 0.158 nan 8.300 nan 0.000 0.456 15 K N 2.039 122.526 120.400 0.144 0.000 2.378 15 K HA 0.756 5.077 4.320 0.000 0.000 0.252 15 K C -1.841 174.919 176.600 0.267 0.000 0.931 15 K CA -1.212 55.148 56.287 0.122 0.000 0.794 15 K CB 2.881 35.421 32.500 0.066 0.000 1.181 15 K HN 0.674 nan 8.250 nan 0.000 0.425 16 V N 2.729 122.837 119.914 0.323 0.000 2.925 16 V HA 0.650 4.771 4.120 0.000 0.000 0.311 16 V C -1.569 174.720 176.094 0.324 0.000 1.104 16 V CA -0.541 62.020 62.300 0.434 0.000 0.954 16 V CB 2.135 34.383 31.823 0.709 0.000 1.022 16 V HN 0.734 nan 8.190 nan 0.000 0.427 20 G N 0.922 109.309 108.800 -0.689 0.000 2.733 20 G HA2 0.833 4.794 3.960 0.000 0.000 0.288 20 G HA3 0.833 4.794 3.960 0.000 0.000 0.288 20 G C -0.994 173.430 174.900 -0.794 0.000 1.373 20 G CA -0.525 44.113 45.100 -0.770 0.000 0.895 20 G HN 0.202 nan 8.290 nan 0.000 0.479 21 T N -0.502 114.007 114.554 -0.075 0.000 3.172 21 T HA 0.530 4.881 4.350 0.000 0.000 0.320 21 T C -1.226 173.722 174.700 0.413 0.000 1.085 21 T CA -0.347 61.888 62.100 0.225 0.000 1.052 21 T CB 1.816 70.740 68.868 0.094 0.000 1.107 21 T HN 0.522 nan 8.240 nan 0.000 0.458 22 V N 3.511 123.677 119.914 0.420 0.000 2.525 22 V HA 0.431 4.551 4.120 0.000 0.000 0.299 22 V C -0.048 176.131 176.094 0.141 0.000 1.034 22 V CA -1.031 61.347 62.300 0.130 0.000 0.863 22 V CB 1.525 33.036 31.823 -0.520 0.000 0.999 22 V HN 0.996 nan 8.190 nan 0.000 0.423 23 N N 3.949 122.739 118.700 0.150 0.000 2.716 23 N HA -0.214 4.526 4.740 0.000 0.000 0.250 23 N C 1.192 176.796 175.510 0.156 0.000 1.033 23 N CA 1.878 55.014 53.050 0.144 0.000 0.727 23 N CB -0.960 37.608 38.487 0.134 0.000 0.950 23 N HN 1.527 nan 8.380 nan 0.000 0.541 24 G N -1.486 107.405 108.800 0.151 0.000 2.205 24 G HA2 -0.373 3.587 3.960 0.000 0.000 0.261 24 G HA3 -0.373 3.587 3.960 0.000 0.000 0.261 24 G C -0.147 174.859 174.900 0.177 0.000 0.980 24 G CA 0.558 45.738 45.100 0.134 0.000 0.632 24 G HN 0.778 nan 8.290 nan 0.000 0.533 25 H N 2.031 121.212 119.070 0.185 0.000 2.782 25 H HA 0.424 4.980 4.556 0.000 0.000 0.285 25 H C 0.027 175.582 175.328 0.379 0.000 1.093 25 H CA -0.016 56.188 56.048 0.259 0.000 1.410 25 H CB 0.411 30.355 29.762 0.303 0.000 1.439 25 H HN 0.519 nan 8.280 nan 0.000 0.469 26 E N 5.256 125.397 120.200 -0.098 0.000 2.343 26 E HA 0.279 4.630 4.350 0.000 0.000 0.269 26 E C -0.653 176.069 176.600 0.204 0.000 1.047 26 E CA -0.409 56.011 56.400 0.033 0.000 0.874 26 E CB 1.350 31.015 29.700 -0.059 0.000 1.033 26 E HN 0.471 nan 8.360 nan 0.000 0.409 27 F N -1.381 118.639 119.950 0.117 0.000 2.741 27 F HA 0.529 5.056 4.527 0.000 0.000 0.311 27 F C -1.142 174.744 175.800 0.142 0.000 1.149 27 F CA -1.110 56.990 58.000 0.167 0.000 0.930 27 F CB 1.361 40.538 39.000 0.295 0.000 1.312 27 F HN 0.208 nan 8.300 nan 0.000 0.450 28 E N 2.074 122.441 120.200 0.277 0.000 2.293 28 E HA 0.726 5.077 4.350 0.000 0.000 0.270 28 E C -1.392 175.385 176.600 0.294 0.000 0.879 28 E CA -0.832 55.675 56.400 0.178 0.000 0.756 28 E CB 3.296 33.057 29.700 0.102 0.000 1.208 28 E HN 0.595 nan 8.360 nan 0.000 0.428 29 I N 1.492 122.237 120.570 0.293 0.000 2.730 29 I HA 0.404 4.574 4.170 0.000 0.000 0.298 29 I C -0.470 175.791 176.117 0.240 0.000 1.089 29 I CA -0.678 60.812 61.300 0.317 0.000 1.041 29 I CB 2.215 40.501 38.000 0.476 0.000 1.235 29 I HN 0.395 nan 8.210 nan 0.000 0.423 30 E N 2.429 122.728 120.200 0.165 0.000 2.340 30 E HA 0.746 5.096 4.350 0.000 0.000 0.273 30 E C -0.834 175.803 176.600 0.062 0.000 0.891 30 E CA -0.737 55.738 56.400 0.125 0.000 0.757 30 E CB 3.271 33.028 29.700 0.096 0.000 1.231 30 E HN 0.843 nan 8.360 nan 0.000 0.439 31 G N 1.227 110.067 108.800 0.066 0.000 2.600 31 G HA2 0.532 4.492 3.960 0.000 0.000 0.293 31 G HA3 0.532 4.492 3.960 0.000 0.000 0.293 31 G C -1.458 173.436 174.900 -0.010 0.000 1.408 31 G CA -0.580 44.523 45.100 0.004 0.000 0.782 31 G HN 0.389 nan 8.290 nan 0.000 0.482 32 E N -1.331 118.803 120.200 -0.109 0.000 2.331 32 E HA 0.602 4.953 4.350 0.000 0.000 0.275 32 E C -0.409 175.919 176.600 -0.452 0.000 0.895 32 E CA -0.875 55.383 56.400 -0.237 0.000 0.753 32 E CB 2.678 32.293 29.700 -0.141 0.000 1.216 32 E HN 0.844 nan 8.360 nan 0.000 0.434 33 G N 1.268 109.508 108.800 -0.934 0.000 2.766 33 G HA2 0.715 4.675 3.960 0.000 0.000 0.288 33 G HA3 0.715 4.675 3.960 0.000 0.000 0.288 33 G C -1.393 173.060 174.900 -0.744 0.000 1.408 33 G CA -0.613 43.808 45.100 -1.131 0.000 0.852 33 G HN 0.577 nan 8.290 nan 0.000 0.487 34 E N -1.835 118.148 120.200 -0.363 0.000 2.416 34 E HA 0.696 5.046 4.350 0.000 0.000 0.280 34 E C -0.423 176.171 176.600 -0.010 0.000 1.055 34 E CA -0.778 55.535 56.400 -0.144 0.000 0.825 34 E CB 1.590 31.270 29.700 -0.035 0.000 1.312 34 E HN 1.636 nan 8.360 nan 0.000 0.452 35 G N 0.217 109.054 108.800 0.062 0.000 2.340 35 G HA2 0.367 4.327 3.960 0.000 0.000 0.299 35 G HA3 0.367 4.327 3.960 0.000 0.000 0.299 35 G C -1.604 173.504 174.900 0.346 0.000 1.291 35 G CA -1.031 44.207 45.100 0.231 0.000 0.841 35 G HN 0.286 nan 8.290 nan 0.000 0.500 36 R N 0.902 121.532 120.500 0.215 0.000 2.335 36 R HA 0.333 4.674 4.340 0.000 0.000 0.302 36 R C -2.174 174.164 176.300 0.064 0.000 1.147 36 R CA -1.736 54.425 56.100 0.102 0.000 1.111 36 R CB 1.867 32.090 30.300 -0.128 0.000 1.122 36 R HN 0.197 nan 8.270 nan 0.000 0.557 37 P HA -0.134 nan 4.420 nan 0.000 0.217 37 P C 0.520 177.604 177.300 -0.359 0.000 1.148 37 P CA 1.393 64.279 63.100 -0.357 0.000 0.828 37 P CB 0.078 31.344 31.700 -0.724 0.000 0.783 38 Y N -1.027 119.272 120.300 -0.002 0.000 2.482 38 Y HA 0.102 4.653 4.550 0.001 0.000 0.270 38 Y C 1.915 177.827 175.900 0.020 0.000 1.152 38 Y CA 0.427 58.537 58.100 0.016 0.000 1.292 38 Y CB -0.399 38.074 38.460 0.022 0.000 1.070 38 Y HN 0.034 nan 8.280 nan 0.000 0.528 39 E N -0.730 119.525 120.200 0.091 0.000 2.460 39 E HA 0.216 4.567 4.350 0.000 0.000 0.200 39 E C 1.352 177.986 176.600 0.057 0.000 1.011 39 E CA 0.468 56.907 56.400 0.065 0.000 0.912 39 E CB 0.580 30.299 29.700 0.032 0.000 0.953 39 E HN 0.336 nan 8.360 nan 0.000 0.494 40 G N 2.390 111.194 108.800 0.007 0.000 2.204 40 G HA2 -0.238 3.723 3.960 0.000 0.000 0.244 40 G HA3 -0.238 3.723 3.960 0.000 0.000 0.244 40 G C -0.291 174.669 174.900 0.100 0.000 1.062 40 G CA 0.414 45.542 45.100 0.046 0.000 0.798 40 G HN 0.480 nan 8.290 nan 0.000 0.496 41 H N -1.504 117.633 119.070 0.112 0.000 2.996 41 H HA 0.762 5.318 4.556 0.000 0.000 0.368 41 H C -0.695 174.635 175.328 0.003 0.000 1.185 41 H CA -0.458 55.601 56.048 0.019 0.000 1.160 41 H CB 1.858 31.693 29.762 0.123 0.000 1.820 41 H HN 0.520 nan 8.280 nan 0.000 0.547 42 N N 1.058 119.747 118.700 -0.019 0.000 2.745 42 N HA 0.236 4.976 4.740 0.000 0.000 0.256 42 N C -1.416 174.102 175.510 0.013 0.000 1.268 42 N CA -0.397 52.603 53.050 -0.082 0.000 0.887 42 N CB 2.822 40.982 38.487 -0.544 0.000 1.575 42 N HN 0.829 nan 8.380 nan 0.000 0.496 43 T N -2.516 112.105 114.554 0.111 0.000 2.916 43 T HA 0.755 5.106 4.350 0.000 0.000 0.292 43 T C -0.936 173.813 174.700 0.081 0.000 1.055 43 T CA -0.757 61.442 62.100 0.165 0.000 1.009 43 T CB 1.720 70.727 68.868 0.232 0.000 1.118 43 T HN 0.628 nan 8.240 nan 0.000 0.497 44 V N 1.185 121.166 119.914 0.111 0.000 3.012 44 V HA 0.707 4.828 4.120 0.000 0.000 0.307 44 V C -1.972 174.142 176.094 0.033 0.000 1.166 44 V CA -0.922 61.396 62.300 0.029 0.000 0.974 44 V CB 2.259 34.221 31.823 0.231 0.000 1.040 44 V HN 1.062 nan 8.190 nan 0.000 0.428 45 K N 6.734 127.110 120.400 -0.040 0.000 2.358 45 K HA 0.636 4.956 4.320 0.000 0.000 0.260 45 K C -1.416 175.145 176.600 -0.066 0.000 0.956 45 K CA -0.569 55.693 56.287 -0.042 0.000 0.834 45 K CB 1.931 34.401 32.500 -0.050 0.000 1.102 45 K HN 0.435 nan 8.250 nan 0.000 0.431 46 L N 1.420 122.595 121.223 -0.079 0.000 2.319 46 L HA 0.592 4.932 4.340 0.000 0.000 0.267 46 L C -0.041 176.792 176.870 -0.063 0.000 1.011 46 L CA -0.698 54.090 54.840 -0.087 0.000 0.818 46 L CB 1.215 43.230 42.059 -0.073 0.000 1.316 46 L HN 0.524 nan 8.230 nan 0.000 0.432 47 K N 0.644 121.046 120.400 0.003 0.000 2.553 47 K HA 0.416 4.736 4.320 0.000 0.000 0.250 47 K C -1.353 175.311 176.600 0.107 0.000 0.953 47 K CA -0.648 55.652 56.287 0.022 0.000 0.800 47 K CB 2.909 35.415 32.500 0.010 0.000 1.243 47 K HN 0.220 nan 8.250 nan 0.000 0.435 48 V N 3.382 123.373 119.914 0.130 0.000 2.415 48 V HA -0.018 4.102 4.120 0.000 0.000 0.267 48 V C 1.509 177.689 176.094 0.143 0.000 1.042 48 V CA 0.406 62.823 62.300 0.194 0.000 1.000 48 V CB 0.474 32.412 31.823 0.191 0.000 1.015 48 V HN 0.979 nan 8.190 nan 0.000 0.478 49 T N 1.758 116.406 114.554 0.156 0.000 3.051 49 T HA 0.197 4.547 4.350 0.000 0.000 0.255 49 T C 0.508 175.278 174.700 0.116 0.000 1.085 49 T CA 0.222 62.391 62.100 0.114 0.000 1.109 49 T CB 0.232 69.160 68.868 0.100 0.000 0.921 49 T HN 0.581 nan 8.240 nan 0.000 0.488 50 K N 0.056 120.550 120.400 0.157 0.000 2.502 50 K HA 0.545 4.865 4.320 0.000 0.000 0.257 50 K C 0.303 177.034 176.600 0.220 0.000 0.938 50 K CA -0.706 55.670 56.287 0.148 0.000 0.819 50 K CB 1.975 34.540 32.500 0.108 0.000 1.333 50 K HN 0.101 nan 8.250 nan 0.000 0.434 51 G N 0.904 109.820 108.800 0.193 0.000 2.148 51 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 51 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 51 G C 0.477 175.564 174.900 0.313 0.000 0.981 51 G CA -0.063 45.207 45.100 0.284 0.000 0.670 51 G HN 0.919 nan 8.290 nan 0.000 0.528 52 G N 0.718 109.633 108.800 0.191 0.000 2.265 52 G HA2 0.540 4.501 3.960 0.000 0.000 0.240 52 G HA3 0.540 4.501 3.960 0.000 0.000 0.240 52 G C -1.263 173.688 174.900 0.085 0.000 1.270 52 G CA 0.500 45.672 45.100 0.121 0.000 0.901 52 G HN 1.092 nan 8.290 nan 0.000 0.507 53 P HA -0.139 nan 4.420 nan 0.000 0.015 53 P C -0.009 177.205 177.300 -0.144 0.000 0.893 53 P CA -0.069 63.005 63.100 -0.043 0.000 1.035 53 P CB -0.837 30.850 31.700 -0.023 0.000 1.908 54 L N 3.948 125.005 121.223 -0.278 0.000 2.490 54 L HA 0.150 4.490 4.340 0.000 0.000 0.274 54 L C -0.856 175.639 176.870 -0.624 0.000 1.201 54 L CA -1.084 53.362 54.840 -0.656 0.000 0.869 54 L CB 0.190 41.572 42.059 -1.127 0.000 1.123 54 L HN 0.218 nan 8.230 nan 0.000 0.484 55 P HA 0.123 nan 4.420 nan 0.000 0.254 55 P C -0.852 176.341 177.300 -0.178 0.000 1.494 55 P CA 0.171 63.078 63.100 -0.323 0.000 0.961 55 P CB -0.214 31.341 31.700 -0.241 0.000 1.493 56 F N -2.901 116.876 119.950 -0.289 0.000 2.685 56 F HA 0.799 5.327 4.527 0.000 0.000 0.315 56 F C -0.725 174.905 175.800 -0.283 0.000 1.126 56 F CA -2.395 55.426 58.000 -0.298 0.000 0.950 56 F CB 0.370 39.149 39.000 -0.368 0.000 1.360 56 F HN -0.224 nan 8.300 nan 0.000 0.469 57 A N 2.481 125.275 122.820 -0.044 0.000 2.548 57 A HA 0.019 4.340 4.320 0.000 0.000 0.247 57 A C 0.772 178.307 177.584 -0.082 0.000 1.067 57 A CA -0.073 51.882 52.037 -0.138 0.000 0.757 57 A CB -0.385 18.532 19.000 -0.138 0.000 0.996 57 A HN 1.069 nan 8.150 nan 0.000 0.504 58 W N 2.884 123.936 121.300 -0.413 0.000 2.350 58 W HA -0.179 4.482 4.660 0.000 0.000 0.289 58 W C 0.498 176.994 176.519 -0.038 0.000 1.215 58 W CA 1.985 59.157 57.345 -0.289 0.000 1.236 58 W CB -0.124 29.037 29.460 -0.499 0.000 1.130 58 W HN 0.853 nan 8.180 nan 0.000 0.541 59 D N 1.277 121.677 120.400 0.000 0.000 2.172 59 D HA -0.267 4.374 4.640 0.000 0.000 0.196 59 D C 2.001 178.433 176.300 0.221 0.000 0.999 59 D CA 2.408 56.442 54.000 0.057 0.000 0.856 59 D CB -0.718 39.962 40.800 -0.200 0.000 0.934 59 D HN 0.510 nan 8.370 nan 0.000 0.453 60 I N -2.182 118.487 120.570 0.164 0.000 2.830 60 I HA -0.108 4.062 4.170 0.000 0.000 0.263 60 I C 1.794 178.063 176.117 0.253 0.000 1.230 60 I CA 0.843 62.377 61.300 0.389 0.000 1.480 60 I CB -0.201 37.984 38.000 0.309 0.000 1.095 60 I HN -0.078 nan 8.210 nan 0.000 0.455 61 L N 0.982 122.123 121.223 -0.137 0.000 2.408 61 L HA 0.040 4.380 4.340 0.000 0.000 0.215 61 L C 2.885 179.590 176.870 -0.275 0.000 1.081 61 L CA 0.857 55.456 54.840 -0.401 0.000 0.840 61 L CB -0.547 41.065 42.059 -0.744 0.000 1.002 61 L HN 0.374 nan 8.230 nan 0.000 0.468 62 S N 1.108 116.773 115.700 -0.059 0.000 2.380 62 S HA -0.114 4.356 4.470 0.000 0.000 0.229 62 S C -0.673 174.094 174.600 0.279 0.000 1.043 62 S CA 1.186 59.577 58.200 0.319 0.000 1.038 62 S CB -1.922 61.608 63.200 0.549 0.000 0.872 62 S HN 0.255 nan 8.310 nan 0.000 0.456 63 P HA 0.138 nan 4.420 nan 0.000 0.245 63 P C 0.618 177.934 177.300 0.027 0.000 1.212 63 P CA 0.497 63.643 63.100 0.077 0.000 0.774 63 P CB -0.054 31.676 31.700 0.049 0.000 0.999 64 Q N -1.394 118.369 119.800 -0.062 0.000 2.356 64 Q HA 0.179 4.519 4.340 0.000 0.000 0.205 64 Q C 0.679 176.612 176.000 -0.112 0.000 0.901 64 Q CA 0.230 56.014 55.803 -0.031 0.000 0.938 64 Q CB -0.235 28.434 28.738 -0.114 0.000 1.081 64 Q HN 0.329 nan 8.270 nan 0.000 0.517 70 K N 0.416 120.754 120.400 -0.103 0.000 2.519 70 K HA 0.035 4.356 4.320 0.000 0.000 0.196 70 K C 1.681 178.233 176.600 -0.081 0.000 1.041 70 K CA 0.705 56.920 56.287 -0.121 0.000 0.954 70 K CB -0.173 32.138 32.500 -0.315 0.000 0.774 70 K HN 0.440 nan 8.250 nan 0.000 0.480 71 V N 0.685 120.586 119.914 -0.022 0.000 3.078 71 V HA -0.179 3.941 4.120 0.000 0.000 0.265 71 V C 0.866 176.781 176.094 -0.298 0.000 1.122 71 V CA 1.192 63.372 62.300 -0.199 0.000 1.141 71 V CB -0.543 31.043 31.823 -0.395 0.000 0.735 71 V HN 0.218 nan 8.190 nan 0.000 0.498 72 Y N -0.764 119.434 120.300 -0.170 0.000 2.466 72 Y HA 0.290 4.840 4.550 0.000 0.000 0.272 72 Y C 1.050 176.876 175.900 -0.124 0.000 1.169 72 Y CA -0.273 57.743 58.100 -0.140 0.000 1.285 72 Y CB -0.035 38.374 38.460 -0.086 0.000 1.078 72 Y HN 0.012 nan 8.280 nan 0.000 0.523 73 V N 2.177 122.094 119.914 0.005 0.000 2.485 73 V HA -0.064 4.056 4.120 0.000 0.000 0.287 73 V C 0.487 176.550 176.094 -0.053 0.000 1.022 73 V CA -0.733 61.534 62.300 -0.056 0.000 1.067 73 V CB 0.649 32.411 31.823 -0.103 0.000 0.967 73 V HN 0.144 nan 8.190 nan 0.000 0.479 74 K N 4.442 124.788 120.400 -0.089 0.000 2.383 74 K HA 0.205 4.526 4.320 0.000 0.000 0.286 74 K C -0.632 175.869 176.600 -0.164 0.000 1.051 74 K CA -0.198 56.066 56.287 -0.039 0.000 0.974 74 K CB 0.136 32.640 32.500 0.007 0.000 0.968 74 K HN 0.789 nan 8.250 nan 0.000 0.475 75 H N 3.558 122.628 119.070 -0.001 0.000 2.524 75 H HA 0.350 4.906 4.556 0.000 0.000 0.353 75 H C -2.069 173.249 175.328 -0.016 0.000 1.136 75 H CA -1.591 54.437 56.048 -0.033 0.000 1.193 75 H CB 1.398 31.112 29.762 -0.081 0.000 1.558 75 H HN 0.589 nan 8.280 nan 0.000 0.515 76 P HA 0.115 nan 4.420 nan 0.000 0.274 76 P C 0.237 177.565 177.300 0.048 0.000 1.237 76 P CA -0.405 62.724 63.100 0.048 0.000 0.793 76 P CB 1.037 32.750 31.700 0.023 0.000 0.977 77 A N 2.034 124.883 122.820 0.049 0.000 2.024 77 A HA -0.188 4.132 4.320 0.000 0.000 0.220 77 A C 1.454 179.052 177.584 0.022 0.000 1.164 77 A CA 1.877 53.935 52.037 0.036 0.000 0.643 77 A CB -1.127 17.894 19.000 0.035 0.000 0.806 77 A HN 0.678 nan 8.150 nan 0.000 0.451 78 D N -0.777 119.647 120.400 0.039 0.000 2.349 78 D HA 0.072 4.713 4.640 0.000 0.000 0.224 78 D C 0.239 176.546 176.300 0.010 0.000 1.029 78 D CA 0.143 54.177 54.000 0.056 0.000 0.879 78 D CB -0.299 40.580 40.800 0.133 0.000 0.906 78 D HN 0.439 nan 8.370 nan 0.000 0.528 79 I N 1.488 122.013 120.570 -0.076 0.000 2.420 79 I HA 0.219 4.390 4.170 0.000 0.000 0.282 79 I C -2.423 173.556 176.117 -0.230 0.000 1.019 79 I CA -2.464 58.706 61.300 -0.216 0.000 1.130 79 I CB 1.944 39.701 38.000 -0.404 0.000 1.262 79 I HN -0.368 nan 8.210 nan 0.000 0.454 80 P HA -0.084 nan 4.420 nan 0.000 0.260 80 P C -0.437 176.659 177.300 -0.340 0.000 1.172 80 P CA 0.111 63.097 63.100 -0.191 0.000 0.760 80 P CB 0.466 32.099 31.700 -0.112 0.000 0.773 81 D N 2.819 123.010 120.400 -0.348 0.000 2.631 81 D HA -0.012 4.629 4.640 0.000 0.000 0.227 81 D C 1.055 177.169 176.300 -0.310 0.000 1.146 81 D CA -0.532 53.134 54.000 -0.557 0.000 1.009 81 D CB -0.489 40.050 40.800 -0.435 0.000 1.057 81 D HN 0.303 nan 8.370 nan 0.000 0.509 82 Y N 3.349 123.416 120.300 -0.388 0.000 2.062 82 Y HA -0.348 4.202 4.550 0.000 0.000 0.276 82 Y C 1.779 177.478 175.900 -0.335 0.000 1.189 82 Y CA 2.072 59.998 58.100 -0.291 0.000 1.130 82 Y CB 0.196 38.507 38.460 -0.248 0.000 0.959 82 Y HN 0.183 nan 8.280 nan 0.000 0.499 83 K N -0.011 120.113 120.400 -0.460 0.000 2.026 83 K HA -0.193 4.127 4.320 0.000 0.000 0.208 83 K C 2.187 178.613 176.600 -0.290 0.000 1.048 83 K CA 1.919 57.769 56.287 -0.728 0.000 0.929 83 K CB -0.222 31.694 32.500 -0.973 0.000 0.713 83 K HN 0.286 nan 8.250 nan 0.000 0.439 84 K N 0.939 121.237 120.400 -0.170 0.000 2.026 84 K HA -0.075 4.245 4.320 0.000 0.000 0.208 84 K C 2.103 178.746 176.600 0.072 0.000 1.048 84 K CA 1.107 57.409 56.287 0.025 0.000 0.929 84 K CB -0.154 32.307 32.500 -0.066 0.000 0.713 84 K HN 0.060 nan 8.250 nan 0.000 0.439 85 L N 1.163 122.342 121.223 -0.073 0.000 2.127 85 L HA -0.226 4.115 4.340 0.000 0.000 0.211 85 L C 2.508 179.314 176.870 -0.106 0.000 1.089 85 L CA 1.425 56.222 54.840 -0.073 0.000 0.757 85 L CB -0.693 41.295 42.059 -0.117 0.000 0.899 85 L HN 0.300 nan 8.230 nan 0.000 0.434 86 S N -0.629 114.928 115.700 -0.239 0.000 2.442 86 S HA -0.107 4.363 4.470 0.000 0.000 0.236 86 S C 0.722 175.140 174.600 -0.302 0.000 1.007 86 S CA 0.183 58.180 58.200 -0.338 0.000 0.965 86 S CB -0.647 62.248 63.200 -0.508 0.000 0.773 86 S HN 0.143 nan 8.310 nan 0.000 0.504 87 F N 2.763 122.727 119.950 0.024 0.000 2.410 87 F HA 0.350 4.877 4.527 0.000 0.000 0.334 87 F C -0.919 174.908 175.800 0.046 0.000 1.134 87 F CA -2.031 56.020 58.000 0.086 0.000 1.227 87 F CB 0.394 39.492 39.000 0.163 0.000 1.194 87 F HN -0.028 nan 8.300 nan 0.000 0.571 88 P HA -0.053 nan 4.420 nan 0.000 0.231 88 P C 0.812 178.226 177.300 0.190 0.000 1.168 88 P CA 0.967 64.256 63.100 0.315 0.000 0.779 88 P CB 0.226 32.035 31.700 0.181 0.000 0.844 89 E N 0.367 120.575 120.200 0.014 0.000 2.058 89 E HA 0.075 4.426 4.350 0.000 0.000 0.194 89 E C 1.464 177.955 176.600 -0.183 0.000 0.997 89 E CA 1.653 58.020 56.400 -0.054 0.000 0.801 89 E CB -0.907 28.752 29.700 -0.069 0.000 0.746 89 E HN 0.348 nan 8.360 nan 0.000 0.450 90 G N -0.822 107.650 108.800 -0.548 0.000 2.512 90 G HA2 -0.044 3.916 3.960 0.000 0.000 0.210 90 G HA3 -0.044 3.916 3.960 0.000 0.000 0.210 90 G C -0.532 174.145 174.900 -0.372 0.000 1.295 90 G CA -0.461 44.019 45.100 -1.033 0.000 0.934 90 G HN 0.453 nan 8.290 nan 0.000 0.554 91 F N -1.851 117.851 119.950 -0.413 0.000 2.711 91 F HA 0.905 5.432 4.527 0.001 0.000 0.313 91 F C -0.550 175.231 175.800 -0.031 0.000 1.141 91 F CA -1.378 56.511 58.000 -0.186 0.000 0.941 91 F CB 1.387 40.289 39.000 -0.163 0.000 1.349 91 F HN 0.619 nan 8.300 nan 0.000 0.464 92 K N 1.411 121.827 120.400 0.028 0.000 2.281 92 K HA 0.497 4.817 4.320 0.000 0.000 0.242 92 K C -1.699 175.009 176.600 0.179 0.000 0.971 92 K CA -0.833 55.400 56.287 -0.090 0.000 0.834 92 K CB 2.403 34.865 32.500 -0.062 0.000 1.181 92 K HN 0.820 nan 8.250 nan 0.000 0.435 93 W N 0.984 122.260 121.300 -0.040 0.000 3.127 93 W HA 0.530 5.190 4.660 0.001 0.000 0.330 93 W C -1.250 175.206 176.519 -0.105 0.000 1.187 93 W CA -0.584 56.762 57.345 0.001 0.000 1.198 93 W CB 0.977 30.538 29.460 0.168 0.000 1.408 93 W HN 0.534 nan 8.180 nan 0.000 0.529 94 E N 1.970 122.263 120.200 0.154 0.000 2.369 94 E HA 0.676 5.027 4.350 0.000 0.000 0.270 94 E C -1.305 175.351 176.600 0.093 0.000 0.909 94 E CA -1.183 55.218 56.400 0.003 0.000 0.775 94 E CB 3.740 33.389 29.700 -0.084 0.000 1.270 94 E HN 0.448 nan 8.360 nan 0.000 0.445 95 R N 0.967 121.476 120.500 0.014 0.000 2.664 95 R HA 0.503 4.843 4.340 0.000 0.000 0.266 95 R C -1.833 174.381 176.300 -0.144 0.000 1.046 95 R CA -0.437 55.638 56.100 -0.041 0.000 0.885 95 R CB 1.531 31.880 30.300 0.081 0.000 1.254 95 R HN 0.347 nan 8.270 nan 0.000 0.465 99 F N 1.573 121.495 119.950 -0.047 0.000 2.399 99 F HA 0.169 4.697 4.527 0.001 0.000 0.342 99 F C 2.226 177.995 175.800 -0.052 0.000 1.106 99 F CA -0.569 57.397 58.000 -0.056 0.000 1.196 99 F CB 1.066 40.109 39.000 0.072 0.000 1.163 99 F HN 0.484 nan 8.300 nan 0.000 0.547 100 E N 0.204 120.441 120.200 0.063 0.000 2.333 100 E HA -0.219 4.131 4.350 0.000 0.000 0.198 100 E C 0.507 177.211 176.600 0.174 0.000 1.007 100 E CA 1.503 57.959 56.400 0.093 0.000 0.845 100 E CB -0.363 29.378 29.700 0.068 0.000 0.766 100 E HN 0.693 nan 8.360 nan 0.000 0.507 101 D N -0.639 119.937 120.400 0.293 0.000 2.342 101 D HA 0.138 4.778 4.640 0.000 0.000 0.221 101 D C 1.257 177.633 176.300 0.126 0.000 1.101 101 D CA 0.368 54.510 54.000 0.237 0.000 0.837 101 D CB 0.617 41.599 40.800 0.304 0.000 0.938 101 D HN 0.345 nan 8.370 nan 0.000 0.508 102 G N -0.654 108.198 108.800 0.086 0.000 2.238 102 G HA2 -0.158 3.803 3.960 0.000 0.000 0.217 102 G HA3 -0.158 3.803 3.960 0.000 0.000 0.217 102 G C 0.734 175.548 174.900 -0.143 0.000 0.996 102 G CA -0.141 44.951 45.100 -0.014 0.000 0.632 102 G HN 0.749 nan 8.290 nan 0.000 0.503 103 G N -0.445 108.199 108.800 -0.260 0.000 2.554 103 G HA2 0.565 4.525 3.960 0.000 0.000 0.238 103 G HA3 0.565 4.525 3.960 0.000 0.000 0.238 103 G C -0.264 174.392 174.900 -0.406 0.000 1.259 103 G CA 0.759 45.288 45.100 -0.951 0.000 0.843 103 G HN 1.222 nan 8.290 nan 0.000 0.582 104 V N 1.151 120.779 119.914 -0.477 0.000 2.851 104 V HA 0.531 4.651 4.120 0.000 0.000 0.307 104 V C -0.471 175.558 176.094 -0.109 0.000 1.129 104 V CA -0.698 61.525 62.300 -0.128 0.000 0.932 104 V CB 1.929 33.671 31.823 -0.135 0.000 1.024 104 V HN 0.643 nan 8.190 nan 0.000 0.426 105 V N 2.598 122.486 119.914 -0.043 0.000 2.789 105 V HA 0.800 4.920 4.120 0.000 0.000 0.311 105 V C -0.127 175.805 176.094 -0.272 0.000 1.073 105 V CA -0.437 61.740 62.300 -0.205 0.000 0.921 105 V CB 2.638 34.310 31.823 -0.251 0.000 1.009 105 V HN 1.062 nan 8.190 nan 0.000 0.426 106 T N 0.951 115.307 114.554 -0.329 0.000 2.841 106 T HA 0.866 5.216 4.350 0.000 0.000 0.283 106 T C -0.941 173.575 174.700 -0.307 0.000 1.000 106 T CA -0.705 61.239 62.100 -0.260 0.000 0.977 106 T CB 1.719 70.477 68.868 -0.184 0.000 0.979 106 T HN 0.412 nan 8.240 nan 0.000 0.446 107 V N 1.745 121.519 119.914 -0.234 0.000 2.735 107 V HA 0.815 4.935 4.120 0.000 0.000 0.310 107 V C 0.025 175.956 176.094 -0.272 0.000 1.061 107 V CA -0.784 61.384 62.300 -0.220 0.000 0.913 107 V CB 2.011 33.773 31.823 -0.102 0.000 1.005 107 V HN 1.137 nan 8.190 nan 0.000 0.428 108 T N 3.407 117.753 114.554 -0.347 0.000 2.881 108 T HA 0.534 4.884 4.350 0.000 0.000 0.290 108 T C -1.194 173.164 174.700 -0.569 0.000 1.000 108 T CA -0.343 61.520 62.100 -0.395 0.000 0.978 108 T CB 1.535 70.257 68.868 -0.243 0.000 0.997 108 T HN 0.759 nan 8.240 nan 0.000 0.443 109 Q N 2.994 122.319 119.800 -0.792 0.000 2.421 109 Q HA 0.363 4.704 4.340 0.000 0.000 0.280 109 Q C -1.986 173.659 176.000 -0.592 0.000 1.085 109 Q CA -0.604 54.675 55.803 -0.874 0.000 0.807 109 Q CB 2.523 30.119 28.738 -1.904 0.000 1.405 109 Q HN 0.806 nan 8.270 nan 0.000 0.419 110 D N 1.134 121.303 120.400 -0.385 0.000 2.629 110 D HA 0.402 5.042 4.640 0.000 0.000 0.250 110 D C -1.360 174.840 176.300 -0.167 0.000 1.126 110 D CA -0.144 53.706 54.000 -0.250 0.000 0.852 110 D CB 1.654 42.370 40.800 -0.139 0.000 1.335 110 D HN 0.347 nan 8.370 nan 0.000 0.518 111 S N 1.593 117.150 115.700 -0.238 0.000 2.498 111 S HA 0.553 5.023 4.470 0.000 0.000 0.317 111 S C -0.390 174.276 174.600 0.110 0.000 1.090 111 S CA -0.642 57.527 58.200 -0.051 0.000 1.089 111 S CB 1.411 64.333 63.200 -0.462 0.000 0.997 111 S HN 0.561 nan 8.310 nan 0.000 0.470 112 S N 2.432 118.328 115.700 0.327 0.000 2.697 112 S HA 0.828 5.298 4.470 0.000 0.000 0.289 112 S C -1.383 173.527 174.600 0.516 0.000 1.149 112 S CA -0.923 57.494 58.200 0.361 0.000 0.850 112 S CB 1.229 64.536 63.200 0.178 0.000 1.151 112 S HN 0.455 nan 8.310 nan 0.000 0.491 113 L N 1.368 122.842 121.223 0.418 0.000 2.349 113 L HA 0.600 4.940 4.340 0.000 0.000 0.278 113 L C -1.376 175.570 176.870 0.127 0.000 0.996 113 L CA -0.103 54.898 54.840 0.269 0.000 0.825 113 L CB 1.514 43.748 42.059 0.292 0.000 1.243 113 L HN 0.730 nan 8.230 nan 0.000 0.412 114 Q N 3.759 123.594 119.800 0.058 0.000 2.304 114 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 114 Q C -0.988 175.009 176.000 -0.005 0.000 1.035 114 Q CA -0.640 55.184 55.803 0.035 0.000 0.781 114 Q CB 2.111 30.878 28.738 0.048 0.000 1.261 114 Q HN 0.675 nan 8.270 nan 0.000 0.444 115 D N 1.804 122.201 120.400 -0.005 0.000 2.720 115 D HA -0.198 4.442 4.640 0.000 0.000 0.229 115 D C 0.870 177.142 176.300 -0.047 0.000 1.198 115 D CA 1.848 55.838 54.000 -0.017 0.000 0.639 115 D CB -1.024 39.773 40.800 -0.005 0.000 1.003 115 D HN 1.087 nan 8.370 nan 0.000 0.411 116 G N -1.174 107.577 108.800 -0.081 0.000 2.168 116 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 116 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 116 G C 0.409 175.178 174.900 -0.218 0.000 0.997 116 G CA 0.379 45.393 45.100 -0.144 0.000 0.708 116 G HN 0.834 nan 8.290 nan 0.000 0.520 117 C N -0.219 118.966 119.300 -0.192 0.000 2.547 117 C HA 0.743 5.203 4.460 0.000 0.000 0.313 117 C C 0.515 175.412 174.990 -0.155 0.000 1.191 117 C CA -1.521 57.384 59.018 -0.189 0.000 1.474 117 C CB 0.278 27.977 27.740 -0.069 0.000 2.081 117 C HN 0.319 nan 8.230 nan 0.000 0.476 118 F N 5.639 125.538 119.950 -0.086 0.000 2.495 118 F HA 0.441 4.968 4.527 0.000 0.000 0.365 118 F C 0.717 176.420 175.800 -0.161 0.000 1.090 118 F CA -0.216 57.702 58.000 -0.137 0.000 1.235 118 F CB 0.611 39.474 39.000 -0.229 0.000 1.119 118 F HN 0.275 nan 8.300 nan 0.000 0.562 119 I N 5.049 125.714 120.570 0.159 0.000 2.382 119 I HA 0.198 4.369 4.170 0.000 0.000 0.286 119 I C -0.890 175.372 176.117 0.242 0.000 1.002 119 I CA -0.906 60.465 61.300 0.120 0.000 1.135 119 I CB 0.889 38.969 38.000 0.133 0.000 1.288 119 I HN 0.364 nan 8.210 nan 0.000 0.448 120 Y N 4.657 125.071 120.300 0.191 0.000 2.331 120 Y HA 0.492 5.043 4.550 0.000 0.000 0.338 120 Y C 0.406 176.362 175.900 0.094 0.000 0.992 120 Y CA -1.686 56.482 58.100 0.114 0.000 1.121 120 Y CB 1.523 40.077 38.460 0.157 0.000 1.184 120 Y HN 0.457 nan 8.280 nan 0.000 0.469 121 K N 2.661 123.157 120.400 0.160 0.000 2.413 121 K HA 0.777 5.098 4.320 0.000 0.000 0.257 121 K C -2.086 174.490 176.600 -0.040 0.000 0.946 121 K CA -0.470 55.860 56.287 0.071 0.000 0.823 121 K CB 1.115 33.633 32.500 0.030 0.000 1.109 121 K HN 0.423 nan 8.250 nan 0.000 0.427 122 V N 3.775 123.681 119.914 -0.014 0.000 2.735 122 V HA 0.495 4.615 4.120 0.000 0.000 0.310 122 V C -0.770 175.282 176.094 -0.069 0.000 1.061 122 V CA -0.958 61.276 62.300 -0.109 0.000 0.913 122 V CB 1.850 33.632 31.823 -0.070 0.000 1.005 122 V HN 0.738 nan 8.190 nan 0.000 0.428 123 K N 3.691 124.025 120.400 -0.110 0.000 2.376 123 K HA 0.633 4.953 4.320 0.000 0.000 0.257 123 K C -1.548 175.053 176.600 0.002 0.000 0.939 123 K CA -0.413 55.837 56.287 -0.063 0.000 0.809 123 K CB 2.762 35.207 32.500 -0.091 0.000 1.121 123 K HN 0.646 nan 8.250 nan 0.000 0.425 124 F N 3.767 123.631 119.950 -0.142 0.000 2.556 124 F HA 0.546 5.073 4.527 0.000 0.000 0.314 124 F C -1.310 174.451 175.800 -0.065 0.000 1.106 124 F CA -0.869 57.076 58.000 -0.091 0.000 0.911 124 F CB 1.193 40.173 39.000 -0.034 0.000 1.190 124 F HN 0.369 nan 8.300 nan 0.000 0.448 125 I N 5.229 125.660 120.570 -0.231 0.000 2.500 125 I HA 0.451 4.621 4.170 0.000 0.000 0.286 125 I C -0.331 175.636 176.117 -0.250 0.000 1.063 125 I CA -0.723 60.507 61.300 -0.116 0.000 1.062 125 I CB 1.932 39.877 38.000 -0.092 0.000 1.223 125 I HN 0.770 nan 8.210 nan 0.000 0.435 126 G N 5.876 114.659 108.800 -0.029 0.000 2.478 126 G HA2 0.703 4.663 3.960 0.000 0.000 0.317 126 G HA3 0.703 4.663 3.960 0.000 0.000 0.317 126 G C -0.766 174.222 174.900 0.147 0.000 1.259 126 G CA -0.501 44.660 45.100 0.101 0.000 0.933 126 G HN 0.486 nan 8.290 nan 0.000 0.478 127 V N 0.294 120.203 119.914 -0.009 0.000 3.160 127 V HA 0.773 4.893 4.120 0.000 0.000 0.310 127 V C 0.456 176.397 176.094 -0.256 0.000 1.181 127 V CA -1.051 61.218 62.300 -0.053 0.000 1.047 127 V CB 1.737 33.521 31.823 -0.065 0.000 1.068 127 V HN 0.810 nan 8.190 nan 0.000 0.441 128 N N -0.512 118.103 118.700 -0.141 0.000 2.776 128 N HA -0.197 4.544 4.740 0.000 0.000 0.250 128 N C -0.837 174.518 175.510 -0.258 0.000 1.112 128 N CA 1.055 53.995 53.050 -0.183 0.000 0.733 128 N CB -1.584 36.788 38.487 -0.192 0.000 1.097 128 N HN 0.750 nan 8.380 nan 0.000 0.558 129 F N 0.962 120.877 119.950 -0.058 0.000 2.420 129 F HA 0.358 4.885 4.527 0.000 0.000 0.352 129 F C -1.312 174.461 175.800 -0.046 0.000 1.108 129 F CA -1.697 56.257 58.000 -0.076 0.000 1.162 129 F CB 0.703 39.615 39.000 -0.146 0.000 1.118 129 F HN -0.066 nan 8.300 nan 0.000 0.510 130 P HA -0.013 nan 4.420 nan 0.000 0.264 130 P C 0.556 177.892 177.300 0.060 0.000 1.193 130 P CA 0.101 63.244 63.100 0.072 0.000 0.763 130 P CB 0.866 32.597 31.700 0.052 0.000 0.810 131 S N 1.641 117.366 115.700 0.042 0.000 2.442 131 S HA -0.216 4.254 4.470 0.000 0.000 0.236 131 S C 0.925 175.527 174.600 0.004 0.000 1.007 131 S CA 1.561 59.778 58.200 0.027 0.000 0.965 131 S CB -0.992 62.224 63.200 0.027 0.000 0.773 131 S HN 0.585 nan 8.310 nan 0.000 0.504 132 D N 0.455 120.855 120.400 0.000 0.000 2.349 132 D HA 0.354 4.994 4.640 0.000 0.000 0.214 132 D C 0.976 177.253 176.300 -0.038 0.000 1.063 132 D CA 0.060 54.050 54.000 -0.016 0.000 0.847 132 D CB -0.184 40.612 40.800 -0.007 0.000 0.933 132 D HN 0.447 nan 8.370 nan 0.000 0.513 133 G N 1.101 109.875 108.800 -0.042 0.000 2.616 133 G HA2 0.292 4.252 3.960 0.000 0.000 0.268 133 G HA3 0.292 4.252 3.960 0.000 0.000 0.268 133 G C -1.429 173.355 174.900 -0.193 0.000 1.213 133 G CA -1.222 43.819 45.100 -0.098 0.000 0.926 133 G HN -0.101 nan 8.290 nan 0.000 0.523 134 P HA -0.034 nan 4.420 nan 0.000 0.220 134 P C 1.099 178.195 177.300 -0.340 0.000 1.148 134 P CA 0.227 63.088 63.100 -0.397 0.000 0.803 134 P CB 0.020 31.348 31.700 -0.620 0.000 0.782 138 K N 1.147 121.471 120.400 -0.127 0.000 3.278 138 K HA -0.233 4.087 4.320 0.000 0.000 0.270 138 K C 0.255 176.780 176.600 -0.124 0.000 0.955 138 K CA 0.965 57.169 56.287 -0.139 0.000 0.723 138 K CB -1.009 31.412 32.500 -0.132 0.000 1.382 138 K HN 0.171 nan 8.250 nan 0.000 0.461 139 K N 0.008 120.325 120.400 -0.138 0.000 2.358 139 K HA 0.003 4.323 4.320 0.000 0.000 0.197 139 K C 0.972 177.503 176.600 -0.114 0.000 1.025 139 K CA 0.613 56.830 56.287 -0.117 0.000 1.104 139 K CB 0.606 33.030 32.500 -0.126 0.000 0.855 139 K HN 0.540 nan 8.250 nan 0.000 0.531 143 W N 0.436 121.819 121.300 0.138 0.000 2.448 143 W HA 0.595 5.255 4.660 0.000 0.000 0.339 143 W C 0.579 177.154 176.519 0.092 0.000 1.124 143 W CA -0.567 56.845 57.345 0.112 0.000 1.262 143 W CB 1.145 30.648 29.460 0.071 0.000 1.251 143 W HN 0.277 nan 8.180 nan 0.000 0.597 144 E N 1.033 121.454 120.200 0.368 0.000 2.349 144 E HA 0.373 4.723 4.350 0.000 0.000 0.262 144 E C 0.031 176.723 176.600 0.153 0.000 1.088 144 E CA -0.324 56.208 56.400 0.221 0.000 0.899 144 E CB 0.981 30.770 29.700 0.149 0.000 1.044 144 E HN 0.488 nan 8.360 nan 0.000 0.420 145 A N 1.675 124.549 122.820 0.091 0.000 2.520 145 A HA 0.259 4.579 4.320 0.000 0.000 0.235 145 A C 0.429 177.998 177.584 -0.024 0.000 1.065 145 A CA 0.299 52.355 52.037 0.031 0.000 0.764 145 A CB 0.060 19.077 19.000 0.029 0.000 1.002 145 A HN 0.587 nan 8.150 nan 0.000 0.502 146 S N 0.270 115.919 115.700 -0.085 0.000 2.704 146 S HA 0.870 5.340 4.470 0.000 0.000 0.296 146 S C -0.554 173.970 174.600 -0.127 0.000 1.138 146 S CA -0.459 57.663 58.200 -0.130 0.000 0.875 146 S CB 1.900 64.954 63.200 -0.244 0.000 1.151 146 S HN 0.848 nan 8.310 nan 0.000 0.500 147 T N 1.166 115.648 114.554 -0.120 0.000 3.031 147 T HA 0.427 4.778 4.350 0.000 0.000 0.305 147 T C -1.296 173.371 174.700 -0.055 0.000 0.985 147 T CA -0.478 61.574 62.100 -0.080 0.000 1.008 147 T CB 1.328 70.155 68.868 -0.068 0.000 1.005 147 T HN 0.739 nan 8.240 nan 0.000 0.444 148 E N 2.622 122.770 120.200 -0.087 0.000 2.216 148 E HA 0.353 4.703 4.350 0.000 0.000 0.279 148 E C -0.216 176.277 176.600 -0.178 0.000 0.997 148 E CA -0.928 55.387 56.400 -0.143 0.000 0.817 148 E CB 0.786 30.364 29.700 -0.203 0.000 1.096 148 E HN 0.261 nan 8.360 nan 0.000 0.393 149 R N 5.401 125.741 120.500 -0.267 0.000 2.198 149 R HA 0.262 4.602 4.340 0.000 0.000 0.339 149 R C -1.363 174.593 176.300 -0.574 0.000 1.020 149 R CA -0.435 55.287 56.100 -0.630 0.000 0.864 149 R CB -0.287 29.783 30.300 -0.383 0.000 1.105 149 R HN 0.499 nan 8.270 nan 0.000 0.463 150 L N 5.791 126.533 121.223 -0.801 0.000 2.334 150 L HA 0.615 4.955 4.340 0.000 0.000 0.270 150 L C -0.638 175.967 176.870 -0.442 0.000 1.018 150 L CA -0.799 53.677 54.840 -0.606 0.000 0.811 150 L CB 1.300 42.907 42.059 -0.754 0.000 1.271 150 L HN 0.598 nan 8.230 nan 0.000 0.443 151 Y N -0.438 119.665 120.300 -0.328 0.000 2.620 151 Y HA 0.658 5.208 4.550 0.000 0.000 0.331 151 Y C -3.122 172.726 175.900 -0.086 0.000 1.173 151 Y CA -2.461 55.547 58.100 -0.153 0.000 1.076 151 Y CB 0.868 39.276 38.460 -0.087 0.000 1.336 151 Y HN 0.294 nan 8.280 nan 0.000 0.459 152 P HA 0.460 nan 4.420 nan 0.000 0.284 152 P C -1.243 176.066 177.300 0.015 0.000 1.253 152 P CA -0.269 62.775 63.100 -0.093 0.000 0.800 152 P CB 2.055 33.735 31.700 -0.033 0.000 0.961 153 R N 2.082 122.543 120.500 -0.065 0.000 2.604 153 R HA 0.233 4.573 4.340 0.000 0.000 0.261 153 R C -1.002 175.287 176.300 -0.017 0.000 1.080 153 R CA -0.340 55.775 56.100 0.026 0.000 0.917 153 R CB 0.756 31.146 30.300 0.149 0.000 1.252 153 R HN 0.398 nan 8.270 nan 0.000 0.456 154 D N 2.526 122.930 120.400 0.006 0.000 2.751 154 D HA -0.166 4.474 4.640 0.000 0.000 0.233 154 D C 0.724 177.017 176.300 -0.012 0.000 1.149 154 D CA 2.625 56.624 54.000 -0.002 0.000 0.682 154 D CB -0.986 39.812 40.800 -0.003 0.000 1.068 154 D HN 1.097 nan 8.370 nan 0.000 0.429 155 G N -2.348 106.441 108.800 -0.018 0.000 2.189 155 G HA2 -0.177 3.783 3.960 0.000 0.000 0.267 155 G HA3 -0.177 3.783 3.960 0.000 0.000 0.267 155 G C 0.567 175.446 174.900 -0.035 0.000 0.975 155 G CA 1.229 46.321 45.100 -0.014 0.000 0.644 155 G HN 1.530 nan 8.290 nan 0.000 0.537 156 V N -3.272 116.588 119.914 -0.090 0.000 3.119 156 V HA 0.932 5.053 4.120 0.000 0.000 0.311 156 V C -0.078 175.827 176.094 -0.314 0.000 1.259 156 V CA -1.265 60.944 62.300 -0.152 0.000 1.067 156 V CB 1.968 33.770 31.823 -0.035 0.000 1.123 156 V HN 0.866 nan 8.190 nan 0.000 0.463 157 L N 1.573 122.575 121.223 -0.369 0.000 2.307 157 L HA 0.690 5.030 4.340 0.000 0.000 0.284 157 L C -0.188 176.538 176.870 -0.240 0.000 1.023 157 L CA 0.061 54.690 54.840 -0.351 0.000 0.810 157 L CB 0.932 42.766 42.059 -0.375 0.000 1.231 157 L HN 0.845 nan 8.230 nan 0.000 0.423 158 K N 3.332 123.424 120.400 -0.513 0.000 2.350 158 K HA 0.921 5.241 4.320 0.000 0.000 0.241 158 K C -0.836 175.389 176.600 -0.625 0.000 0.994 158 K CA -1.054 54.867 56.287 -0.609 0.000 0.839 158 K CB 2.247 34.303 32.500 -0.740 0.000 1.244 158 K HN 0.781 nan 8.250 nan 0.000 0.443 159 G N 1.172 109.751 108.800 -0.368 0.000 2.755 159 G HA2 0.452 4.413 3.960 0.000 0.000 0.297 159 G HA3 0.452 4.413 3.960 0.000 0.000 0.297 159 G C -1.696 173.125 174.900 -0.132 0.000 1.441 159 G CA -0.501 44.468 45.100 -0.219 0.000 0.964 159 G HN 0.398 nan 8.290 nan 0.000 0.540 160 E N -0.191 119.944 120.200 -0.107 0.000 2.288 160 E HA 0.759 5.109 4.350 0.000 0.000 0.268 160 E C -0.439 176.050 176.600 -0.184 0.000 0.885 160 E CA -0.591 55.734 56.400 -0.125 0.000 0.767 160 E CB 2.757 32.384 29.700 -0.121 0.000 1.220 160 E HN 0.546 nan 8.360 nan 0.000 0.427 161 I N 0.475 120.913 120.570 -0.221 0.000 2.722 161 I HA 0.362 4.532 4.170 0.000 0.000 0.295 161 I C -0.897 175.017 176.117 -0.339 0.000 1.161 161 I CA -0.910 60.224 61.300 -0.278 0.000 1.032 161 I CB 2.030 39.814 38.000 -0.359 0.000 1.244 161 I HN 0.461 nan 8.210 nan 0.000 0.421 162 H N 4.546 123.548 119.070 -0.113 0.000 2.685 162 H HA 0.414 4.971 4.556 0.000 0.000 0.286 162 H C -0.745 174.506 175.328 -0.129 0.000 1.102 162 H CA -0.403 55.592 56.048 -0.089 0.000 1.254 162 H CB 0.939 30.665 29.762 -0.059 0.000 1.397 162 H HN 0.367 nan 8.280 nan 0.000 0.473 163 K N 1.667 122.042 120.400 -0.041 0.000 2.245 163 K HA 0.879 5.200 4.320 0.000 0.000 0.234 163 K C -0.868 175.839 176.600 0.178 0.000 1.021 163 K CA -1.178 55.078 56.287 -0.052 0.000 0.898 163 K CB 2.027 34.265 32.500 -0.436 0.000 1.163 163 K HN 0.513 nan 8.250 nan 0.000 0.459 164 A N 1.375 124.403 122.820 0.348 0.000 2.540 164 A HA 0.462 4.782 4.320 0.000 0.000 0.297 164 A C -1.523 176.259 177.584 0.331 0.000 1.056 164 A CA -0.723 51.488 52.037 0.290 0.000 0.700 164 A CB 0.799 19.831 19.000 0.054 0.000 1.280 164 A HN 0.555 nan 8.150 nan 0.000 0.398 165 L N 2.438 123.735 121.223 0.123 0.000 2.289 165 L HA 0.384 4.724 4.340 0.000 0.000 0.285 165 L C 0.183 177.127 176.870 0.124 0.000 1.049 165 L CA -0.553 54.237 54.840 -0.083 0.000 0.804 165 L CB 1.613 43.550 42.059 -0.204 0.000 1.195 165 L HN 0.704 nan 8.230 nan 0.000 0.428 166 K N 3.328 123.767 120.400 0.066 0.000 2.298 166 K HA 0.310 4.630 4.320 0.000 0.000 0.280 166 K C -0.810 175.759 176.600 -0.052 0.000 1.032 166 K CA -0.762 55.516 56.287 -0.015 0.000 0.958 166 K CB 0.868 33.360 32.500 -0.013 0.000 0.978 166 K HN 0.199 nan 8.250 nan 0.000 0.472 167 L N 3.774 124.944 121.223 -0.088 0.000 2.326 167 L HA 0.121 4.462 4.340 0.000 0.000 0.278 167 L C 1.379 178.209 176.870 -0.067 0.000 1.092 167 L CA 0.285 55.086 54.840 -0.066 0.000 0.810 167 L CB 1.084 43.111 42.059 -0.053 0.000 1.153 167 L HN 0.597 nan 8.230 nan 0.000 0.439 168 K N 1.251 121.618 120.400 -0.056 0.000 2.044 168 K HA -0.159 4.162 4.320 0.000 0.000 0.210 168 K C 0.254 176.831 176.600 -0.037 0.000 1.049 168 K CA 1.720 57.983 56.287 -0.040 0.000 0.927 168 K CB 0.157 32.635 32.500 -0.035 0.000 0.713 168 K HN 0.592 nan 8.250 nan 0.000 0.443 169 D N -0.039 120.338 120.400 -0.039 0.000 2.344 169 D HA 0.136 4.776 4.640 0.000 0.000 0.242 169 D C 0.122 176.401 176.300 -0.035 0.000 1.159 169 D CA 0.475 54.457 54.000 -0.031 0.000 0.859 169 D CB 0.179 40.963 40.800 -0.026 0.000 0.925 169 D HN 0.386 nan 8.370 nan 0.000 0.510 170 G N -0.886 107.882 108.800 -0.052 0.000 2.675 170 G HA2 0.414 4.375 3.960 0.000 0.000 0.686 170 G HA3 0.414 4.375 3.960 0.000 0.000 0.686 170 G C 0.263 175.110 174.900 -0.088 0.000 1.215 170 G CA -0.512 44.547 45.100 -0.069 0.000 0.777 170 G HN 0.787 nan 8.290 nan 0.000 0.638 171 G N 0.350 109.060 108.800 -0.150 0.000 2.728 171 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 171 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 171 G C -0.494 174.221 174.900 -0.307 0.000 1.342 171 G CA 0.609 45.621 45.100 -0.148 0.000 0.866 171 G HN 2.091 nan 8.290 nan 0.000 0.534 172 H N -1.739 117.380 119.070 0.082 0.000 2.797 172 H HA 0.632 5.189 4.556 0.000 0.000 0.372 172 H C -1.088 174.353 175.328 0.189 0.000 1.168 172 H CA -0.463 55.653 56.048 0.113 0.000 1.163 172 H CB 1.974 31.792 29.762 0.093 0.000 1.778 172 H HN 0.727 nan 8.280 nan 0.000 0.551 173 Y N 2.571 122.985 120.300 0.189 0.000 2.328 173 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 173 Y C -1.557 174.465 175.900 0.202 0.000 0.958 173 Y CA -1.130 57.067 58.100 0.163 0.000 1.167 173 Y CB 0.394 38.925 38.460 0.120 0.000 1.151 173 Y HN 0.470 nan 8.280 nan 0.000 0.470 174 L N 6.697 127.880 121.223 -0.067 0.000 2.350 174 L HA 0.737 5.077 4.340 0.000 0.000 0.275 174 L C -0.776 175.968 176.870 -0.212 0.000 1.099 174 L CA -1.077 53.715 54.840 -0.079 0.000 0.808 174 L CB 1.153 43.212 42.059 0.001 0.000 1.149 174 L HN 0.365 nan 8.230 nan 0.000 0.442 175 V N 1.334 121.202 119.914 -0.077 0.000 2.733 175 V HA 0.301 4.421 4.120 0.000 0.000 0.306 175 V C -0.553 175.541 176.094 0.001 0.000 1.084 175 V CA -0.702 61.494 62.300 -0.173 0.000 0.905 175 V CB 1.997 33.740 31.823 -0.134 0.000 1.010 175 V HN 0.770 nan 8.190 nan 0.000 0.424 176 E N 3.151 123.324 120.200 -0.045 0.000 2.156 176 E HA 0.533 4.883 4.350 0.000 0.000 0.279 176 E C -1.741 174.893 176.600 0.056 0.000 0.965 176 E CA -0.527 55.877 56.400 0.007 0.000 0.789 176 E CB 1.025 30.711 29.700 -0.023 0.000 1.098 176 E HN 0.467 nan 8.360 nan 0.000 0.397 177 F N 3.081 122.876 119.950 -0.259 0.000 2.421 177 F HA 0.414 4.941 4.527 0.001 0.000 0.337 177 F C 0.206 175.873 175.800 -0.222 0.000 1.105 177 F CA -0.787 57.067 58.000 -0.243 0.000 1.049 177 F CB 1.486 40.327 39.000 -0.265 0.000 1.139 177 F HN 0.251 nan 8.300 nan 0.000 0.479 178 K N 2.406 122.759 120.400 -0.079 0.000 2.545 178 K HA 0.578 4.898 4.320 0.000 0.000 0.252 178 K C -1.101 175.407 176.600 -0.154 0.000 0.948 178 K CA -0.541 55.682 56.287 -0.106 0.000 0.827 178 K CB 2.064 34.502 32.500 -0.103 0.000 1.128 178 K HN 0.529 nan 8.250 nan 0.000 0.429 179 S N 2.733 118.307 115.700 -0.211 0.000 2.566 179 S HA 0.612 5.082 4.470 0.000 0.000 0.298 179 S C -0.500 173.792 174.600 -0.513 0.000 1.083 179 S CA -0.868 57.115 58.200 -0.361 0.000 0.978 179 S CB 1.321 64.222 63.200 -0.498 0.000 1.073 179 S HN 0.377 nan 8.310 nan 0.000 0.491 180 I N 2.332 122.578 120.570 -0.540 0.000 2.478 180 I HA 0.408 4.578 4.170 0.000 0.000 0.287 180 I C -1.281 174.588 176.117 -0.415 0.000 1.042 180 I CA -0.459 60.583 61.300 -0.430 0.000 1.067 180 I CB 1.079 38.967 38.000 -0.188 0.000 1.233 180 I HN 0.672 nan 8.210 nan 0.000 0.431 184 K N 0.230 120.589 120.400 -0.068 0.000 2.505 184 K HA 0.072 4.392 4.320 0.000 0.000 0.192 184 K C 0.194 176.761 176.600 -0.056 0.000 1.025 184 K CA 1.136 57.392 56.287 -0.051 0.000 1.086 184 K CB -0.133 32.328 32.500 -0.065 0.000 0.840 184 K HN 0.623 nan 8.250 nan 0.000 0.514 185 K N -0.222 120.131 120.400 -0.078 0.000 2.542 185 K HA 0.320 4.641 4.320 0.000 0.000 0.259 185 K C -3.191 173.375 176.600 -0.056 0.000 0.932 185 K CA -1.971 54.280 56.287 -0.060 0.000 0.820 185 K CB 1.511 33.971 32.500 -0.066 0.000 1.345 185 K HN -0.332 nan 8.250 nan 0.000 0.432 186 P HA 0.029 nan 4.420 nan 0.000 0.266 186 P C -0.600 176.699 177.300 -0.003 0.000 1.215 186 P CA -0.366 62.742 63.100 0.012 0.000 0.763 186 P CB 0.751 32.462 31.700 0.019 0.000 0.806 187 V N 0.442 120.370 119.914 0.024 0.000 3.181 187 V HA 0.447 4.568 4.120 0.000 0.000 0.308 187 V C -0.444 175.721 176.094 0.118 0.000 1.214 187 V CA -1.344 60.963 62.300 0.012 0.000 1.053 187 V CB 1.742 33.503 31.823 -0.104 0.000 1.069 187 V HN 0.402 nan 8.190 nan 0.000 0.441 188 Q N 1.016 120.864 119.800 0.080 0.000 2.271 188 Q HA 0.410 4.750 4.340 0.000 0.000 0.273 188 Q C -0.993 175.089 176.000 0.136 0.000 1.051 188 Q CA -0.047 55.805 55.803 0.083 0.000 0.901 188 Q CB 0.626 29.380 28.738 0.026 0.000 1.174 188 Q HN 0.709 nan 8.270 nan 0.000 0.385 189 L N 7.016 128.272 121.223 0.056 0.000 2.357 189 L HA 0.498 4.838 4.340 0.000 0.000 0.273 189 L C -1.891 174.939 176.870 -0.067 0.000 1.080 189 L CA -1.954 52.840 54.840 -0.076 0.000 0.803 189 L CB 0.977 42.934 42.059 -0.169 0.000 1.174 189 L HN 0.663 nan 8.230 nan 0.000 0.443 190 P HA 0.317 nan 4.420 nan 0.000 0.284 190 P C -0.340 176.962 177.300 0.004 0.000 1.292 190 P CA -0.417 62.631 63.100 -0.087 0.000 0.800 190 P CB 0.861 32.431 31.700 -0.218 0.000 1.188 191 G N -1.488 107.352 108.800 0.068 0.000 2.641 191 G HA2 0.247 4.207 3.960 0.000 0.000 0.239 191 G HA3 0.247 4.207 3.960 0.000 0.000 0.239 191 G C -1.104 173.970 174.900 0.289 0.000 1.402 191 G CA -0.542 44.656 45.100 0.163 0.000 1.046 191 G HN 0.427 nan 8.290 nan 0.000 0.565 192 Y N 0.957 121.361 120.300 0.173 0.000 2.526 192 Y HA 0.420 4.970 4.550 0.000 0.000 0.330 192 Y C 0.171 176.220 175.900 0.248 0.000 1.156 192 Y CA 0.499 58.696 58.100 0.162 0.000 1.419 192 Y CB 0.014 38.532 38.460 0.096 0.000 1.250 192 Y HN 0.545 nan 8.280 nan 0.000 0.540 193 Y N 2.496 122.665 120.300 -0.218 0.000 2.871 193 Y HA 0.646 5.197 4.550 0.001 0.000 0.331 193 Y C -2.382 173.286 175.900 -0.387 0.000 1.378 193 Y CA -1.897 56.142 58.100 -0.102 0.000 1.079 193 Y CB 1.092 39.540 38.460 -0.020 0.000 1.441 193 Y HN 0.374 nan 8.280 nan 0.000 0.446 194 Y N -0.012 120.133 120.300 -0.259 0.000 2.581 194 Y HA 0.711 5.261 4.550 0.000 0.000 0.345 194 Y C -1.118 174.586 175.900 -0.326 0.000 1.036 194 Y CA -1.351 56.538 58.100 -0.352 0.000 1.042 194 Y CB 2.595 40.970 38.460 -0.141 0.000 1.289 194 Y HN 0.544 nan 8.280 nan 0.000 0.471 195 V N 2.493 122.317 119.914 -0.150 0.000 2.443 195 V HA 0.315 4.435 4.120 0.000 0.000 0.293 195 V C -1.101 174.928 176.094 -0.108 0.000 1.021 195 V CA -0.947 61.263 62.300 -0.150 0.000 0.848 195 V CB 1.553 33.239 31.823 -0.228 0.000 0.998 195 V HN 0.666 nan 8.190 nan 0.000 0.424 196 D N 2.780 123.127 120.400 -0.087 0.000 2.210 196 D HA 0.683 5.323 4.640 0.000 0.000 0.249 196 D C -0.244 175.999 176.300 -0.094 0.000 1.078 196 D CA 0.161 54.111 54.000 -0.084 0.000 0.875 196 D CB 2.005 42.767 40.800 -0.063 0.000 1.175 196 D HN 0.525 nan 8.370 nan 0.000 0.440 197 S N 1.191 116.829 115.700 -0.103 0.000 2.564 197 S HA 0.547 5.018 4.470 0.000 0.000 0.274 197 S C -0.780 173.776 174.600 -0.074 0.000 1.124 197 S CA -0.916 57.221 58.200 -0.105 0.000 0.869 197 S CB 2.677 65.779 63.200 -0.163 0.000 1.105 197 S HN 0.369 nan 8.310 nan 0.000 0.472 198 K N 2.192 122.567 120.400 -0.041 0.000 2.656 198 K HA 0.426 4.746 4.320 0.000 0.000 0.253 198 K C -2.036 174.593 176.600 0.049 0.000 1.002 198 K CA -0.392 55.910 56.287 0.025 0.000 0.880 198 K CB 1.091 33.633 32.500 0.070 0.000 1.232 198 K HN 0.675 nan 8.250 nan 0.000 0.456 199 L N 4.234 125.507 121.223 0.083 0.000 2.296 199 L HA 0.525 4.865 4.340 0.000 0.000 0.286 199 L C -1.301 175.721 176.870 0.253 0.000 1.023 199 L CA -0.367 54.558 54.840 0.142 0.000 0.812 199 L CB 1.095 43.230 42.059 0.126 0.000 1.223 199 L HN 0.635 nan 8.230 nan 0.000 0.421 200 D N 5.690 126.262 120.400 0.287 0.000 2.481 200 D HA 0.375 5.015 4.640 0.000 0.000 0.244 200 D C -0.457 176.022 176.300 0.298 0.000 1.057 200 D CA -0.317 53.858 54.000 0.291 0.000 0.848 200 D CB 2.784 43.752 40.800 0.280 0.000 1.388 200 D HN 0.251 nan 8.370 nan 0.000 0.475 201 I N 2.060 122.796 120.570 0.277 0.000 2.322 201 I HA 0.038 4.208 4.170 0.000 0.000 0.292 201 I C 1.825 178.066 176.117 0.207 0.000 1.060 201 I CA 0.041 61.498 61.300 0.261 0.000 1.309 201 I CB 0.346 38.502 38.000 0.260 0.000 1.415 201 I HN 0.409 nan 8.210 nan 0.000 0.492 202 T N 1.086 115.745 114.554 0.175 0.000 3.065 202 T HA 0.132 4.482 4.350 0.000 0.000 0.252 202 T C 0.617 175.356 174.700 0.066 0.000 1.099 202 T CA 0.157 62.325 62.100 0.114 0.000 1.063 202 T CB 0.195 69.121 68.868 0.097 0.000 0.948 202 T HN 0.593 nan 8.240 nan 0.000 0.506 203 S N 0.450 116.193 115.700 0.072 0.000 2.586 203 S HA 0.548 5.019 4.470 0.000 0.000 0.277 203 S C -1.543 173.035 174.600 -0.037 0.000 1.131 203 S CA -0.637 57.547 58.200 -0.027 0.000 0.848 203 S CB 1.072 64.228 63.200 -0.074 0.000 1.091 203 S HN 1.035 nan 8.310 nan 0.000 0.453 204 H N -0.185 118.712 119.070 -0.289 0.000 2.951 204 H HA 0.600 5.156 4.556 0.000 0.000 0.292 204 H C -1.064 173.997 175.328 -0.446 0.000 1.412 204 H CA -0.877 54.890 56.048 -0.470 0.000 1.206 204 H CB -0.177 29.075 29.762 -0.851 0.000 1.862 204 H HN 0.732 nan 8.280 nan 0.000 0.502 205 N N 0.021 118.499 118.700 -0.371 0.000 2.447 205 N HA 0.085 4.825 4.740 0.000 0.000 0.271 205 N C 0.870 176.249 175.510 -0.219 0.000 1.226 205 N CA -0.518 52.354 53.050 -0.297 0.000 0.980 205 N CB 0.700 39.072 38.487 -0.192 0.000 1.206 205 N HN 0.841 nan 8.380 nan 0.000 0.558 206 E N -0.229 119.886 120.200 -0.142 0.000 2.085 206 E HA -0.239 4.111 4.350 0.000 0.000 0.194 206 E C 0.031 176.652 176.600 0.034 0.000 0.994 206 E CA 1.738 58.115 56.400 -0.038 0.000 0.801 206 E CB -0.230 29.454 29.700 -0.026 0.000 0.743 206 E HN 0.804 nan 8.360 nan 0.000 0.453 207 D N -1.829 118.575 120.400 0.007 0.000 2.328 207 D HA -0.118 4.522 4.640 0.000 0.000 0.221 207 D C -0.127 176.257 176.300 0.139 0.000 1.072 207 D CA -0.290 53.752 54.000 0.070 0.000 0.850 207 D CB -0.791 40.014 40.800 0.010 0.000 0.922 207 D HN 0.170 nan 8.370 nan 0.000 0.516 208 Y N -0.123 120.109 120.300 -0.113 0.000 3.589 208 Y HA -0.281 4.269 4.550 0.000 0.000 0.218 208 Y C 1.397 177.140 175.900 -0.262 0.000 1.234 208 Y CA 0.888 58.833 58.100 -0.258 0.000 1.576 208 Y CB -2.621 35.669 38.460 -0.284 0.000 1.487 208 Y HN 0.307 nan 8.280 nan 0.000 0.616 209 T N -3.163 111.337 114.554 -0.091 0.000 3.081 209 T HA 0.404 4.754 4.350 0.000 0.000 0.250 209 T C 0.423 175.057 174.700 -0.110 0.000 1.100 209 T CA 0.423 62.489 62.100 -0.056 0.000 1.038 209 T CB 0.567 69.423 68.868 -0.020 0.000 0.962 209 T HN 0.318 nan 8.240 nan 0.000 0.516 210 I N 1.643 122.091 120.570 -0.203 0.000 2.529 210 I HA 0.513 4.683 4.170 0.000 0.000 0.284 210 I C -1.334 174.600 176.117 -0.305 0.000 1.088 210 I CA -1.087 60.089 61.300 -0.207 0.000 1.062 210 I CB 2.455 40.367 38.000 -0.146 0.000 1.218 210 I HN -0.106 nan 8.210 nan 0.000 0.442 211 V N 4.835 124.541 119.914 -0.346 0.000 2.925 211 V HA 0.529 4.649 4.120 0.000 0.000 0.311 211 V C -0.588 175.412 176.094 -0.155 0.000 1.104 211 V CA -0.674 61.408 62.300 -0.363 0.000 0.954 211 V CB 2.697 34.019 31.823 -0.835 0.000 1.022 211 V HN 0.682 nan 8.190 nan 0.000 0.427 212 E N 2.207 122.374 120.200 -0.056 0.000 2.248 212 E HA 0.599 4.949 4.350 0.000 0.000 0.267 212 E C -1.579 175.101 176.600 0.132 0.000 0.877 212 E CA -0.519 55.903 56.400 0.035 0.000 0.759 212 E CB 2.381 32.095 29.700 0.024 0.000 1.182 212 E HN 0.798 nan 8.360 nan 0.000 0.418 213 Q N 2.225 122.143 119.800 0.197 0.000 2.433 213 Q HA 0.437 4.777 4.340 0.000 0.000 0.279 213 Q C -1.487 174.688 176.000 0.293 0.000 1.105 213 Q CA -1.038 54.930 55.803 0.275 0.000 0.815 213 Q CB 2.680 31.633 28.738 0.358 0.000 1.403 213 Q HN 0.528 nan 8.270 nan 0.000 0.435 214 Y N 0.223 120.622 120.300 0.165 0.000 2.457 214 Y HA 0.468 5.018 4.550 0.000 0.000 0.343 214 Y C -1.507 174.475 175.900 0.138 0.000 0.994 214 Y CA -0.539 57.642 58.100 0.135 0.000 1.031 214 Y CB 2.047 40.567 38.460 0.100 0.000 1.246 214 Y HN 0.748 nan 8.280 nan 0.000 0.449 215 E N 6.170 125.898 120.200 -0.787 0.000 2.308 215 E HA 0.382 4.732 4.350 0.000 0.000 0.275 215 E C -1.793 174.364 176.600 -0.738 0.000 0.890 215 E CA -1.068 54.993 56.400 -0.564 0.000 0.754 215 E CB 1.743 31.323 29.700 -0.201 0.000 1.207 215 E HN 0.829 nan 8.360 nan 0.000 0.426 216 R N 2.568 122.834 120.500 -0.389 0.000 2.445 216 R HA 0.505 4.846 4.340 0.000 0.000 0.308 216 R C -1.575 174.683 176.300 -0.070 0.000 0.961 216 R CA -0.223 55.794 56.100 -0.137 0.000 0.862 216 R CB 2.043 32.386 30.300 0.072 0.000 1.144 216 R HN 0.479 nan 8.270 nan 0.000 0.447 217 T N 2.925 117.454 114.554 -0.042 0.000 3.105 217 T HA 0.331 4.681 4.350 0.000 0.000 0.321 217 T C -1.853 172.806 174.700 -0.068 0.000 1.135 217 T CA -0.631 61.428 62.100 -0.068 0.000 1.053 217 T CB 1.170 69.975 68.868 -0.104 0.000 1.133 217 T HN 0.764 nan 8.240 nan 0.000 0.463 218 E N 2.122 122.268 120.200 -0.090 0.000 2.331 218 E HA 0.561 4.911 4.350 0.000 0.000 0.275 218 E C -0.317 176.189 176.600 -0.157 0.000 0.895 218 E CA -1.362 54.967 56.400 -0.118 0.000 0.753 218 E CB 2.056 31.727 29.700 -0.048 0.000 1.216 218 E HN 0.711 nan 8.360 nan 0.000 0.434 219 G N 1.840 110.469 108.800 -0.285 0.000 2.420 219 G HA2 0.638 4.598 3.960 0.000 0.000 0.284 219 G HA3 0.638 4.598 3.960 0.000 0.000 0.284 219 G C -0.302 174.580 174.900 -0.030 0.000 1.177 219 G CA -0.330 44.667 45.100 -0.173 0.000 0.841 219 G HN 0.583 nan 8.290 nan 0.000 0.527 220 R N 0.008 120.589 120.500 0.135 0.000 2.752 220 R HA 0.342 4.682 4.340 0.000 0.000 0.277 220 R C -1.314 175.082 176.300 0.161 0.000 1.024 220 R CA -1.034 55.108 56.100 0.070 0.000 0.866 220 R CB 0.809 31.149 30.300 0.067 0.000 1.278 220 R HN 0.485 nan 8.270 nan 0.000 0.473 221 H N 0.317 119.530 119.070 0.237 0.000 2.508 221 H HA 0.154 4.710 4.556 0.000 0.000 0.358 221 H C -0.211 175.284 175.328 0.278 0.000 1.212 221 H CA -0.166 56.062 56.048 0.299 0.000 1.356 221 H CB 0.702 30.596 29.762 0.222 0.000 1.525 221 H HN 0.442 nan 8.280 nan 0.000 0.578 222 H N 1.899 121.203 119.070 0.389 0.000 2.897 222 H HA -0.094 4.463 4.556 0.000 0.000 0.347 222 H C 0.662 176.035 175.328 0.075 0.000 1.068 222 H CA -0.424 55.685 56.048 0.101 0.000 1.426 222 H CB 0.856 30.704 29.762 0.144 0.000 1.410 222 H HN 0.292 nan 8.280 nan 0.000 0.597 223 L N 4.705 125.738 121.223 -0.316 0.000 2.261 223 L HA -0.198 4.142 4.340 0.000 0.000 0.216 223 L C 1.961 179.057 176.870 0.377 0.000 1.114 223 L CA 1.112 55.944 54.840 -0.012 0.000 0.777 223 L CB -1.125 40.856 42.059 -0.129 0.000 0.910 223 L HN 0.560 nan 8.230 nan 0.000 0.440 224 F N -1.099 119.092 119.950 0.401 0.000 2.789 224 F HA 0.159 4.686 4.527 0.000 0.000 0.300 224 F C 1.372 177.264 175.800 0.152 0.000 1.132 224 F CA -0.683 57.470 58.000 0.256 0.000 1.404 224 F CB -0.837 38.305 39.000 0.237 0.000 1.114 224 F HN -0.071 nan 8.300 nan 0.000 0.584 225 L N 0.000 121.437 121.223 0.357 0.000 2.949 225 L HA 0.000 4.340 4.340 0.000 0.000 0.249 225 L CA 0.000 54.939 54.840 0.164 0.000 0.813 225 L CB 0.000 42.130 42.059 0.118 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502