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 1zmj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.056 0.000 1.063 16 I CA 0.000 61.326 61.300 0.043 0.000 1.566 16 I CB 0.000 38.002 38.000 0.003 0.000 1.214 17 V N 4.014 123.963 119.914 0.059 0.000 2.481 17 V HA 0.650 4.770 4.120 0.000 0.000 0.286 17 V C 1.222 177.342 176.094 0.042 0.000 1.042 17 V CA 0.589 62.921 62.300 0.054 0.000 0.928 17 V CB 1.308 33.165 31.823 0.057 0.000 0.986 17 V HN 1.144 nan 8.190 nan 0.000 0.462 18 G N 3.408 112.226 108.800 0.029 0.000 2.179 18 G HA2 -0.155 3.805 3.960 0.000 0.000 0.257 18 G HA3 -0.155 3.805 3.960 0.000 0.000 0.257 18 G C 0.466 175.381 174.900 0.026 0.000 1.010 18 G CA 0.275 45.383 45.100 0.015 0.000 0.736 18 G HN 1.320 nan 8.290 nan 0.000 0.513 19 G N -1.385 107.440 108.800 0.041 0.000 2.671 19 G HA2 0.945 4.905 3.960 0.000 0.000 0.275 19 G HA3 0.945 4.905 3.960 0.000 0.000 0.275 19 G C 0.118 175.060 174.900 0.069 0.000 1.368 19 G CA 0.630 45.769 45.100 0.066 0.000 1.044 19 G HN 1.413 nan 8.290 nan 0.000 0.543 20 T N -3.758 110.855 114.554 0.099 0.000 2.865 20 T HA 0.692 5.042 4.350 0.000 0.000 0.294 20 T C -0.023 174.721 174.700 0.073 0.000 1.119 20 T CA -0.043 62.107 62.100 0.085 0.000 1.007 20 T CB 1.375 70.307 68.868 0.107 0.000 1.225 20 T HN 1.341 nan 8.240 nan 0.000 0.515 21 A N 1.634 124.484 122.820 0.050 0.000 2.511 21 A HA 0.556 4.876 4.320 0.000 0.000 0.242 21 A C 0.664 178.274 177.584 0.044 0.000 1.069 21 A CA -0.363 51.693 52.037 0.031 0.000 0.763 21 A CB -0.547 18.467 19.000 0.024 0.000 1.001 21 A HN 0.839 nan 8.150 nan 0.000 0.498 22 S N 0.381 116.103 115.700 0.036 0.000 2.652 22 S HA 0.428 4.898 4.470 0.000 0.000 0.270 22 S C 0.227 174.807 174.600 -0.033 0.000 1.243 22 S CA -0.655 57.579 58.200 0.057 0.000 0.999 22 S CB 1.239 64.544 63.200 0.174 0.000 0.973 22 S HN 0.575 nan 8.310 nan 0.000 0.544 23 V N 2.237 122.077 119.914 -0.122 0.000 2.607 23 V HA 0.288 4.408 4.120 0.000 0.000 0.289 23 V C 0.805 176.804 176.094 -0.158 0.000 1.053 23 V CA -0.589 61.629 62.300 -0.137 0.000 0.996 23 V CB 0.923 32.637 31.823 -0.182 0.000 0.995 23 V HN 0.742 nan 8.190 nan 0.000 0.476 24 R N 2.802 123.242 120.500 -0.100 0.000 2.538 24 R HA 0.258 4.598 4.340 0.000 0.000 0.282 24 R C 1.242 177.458 176.300 -0.141 0.000 1.009 24 R CA 1.187 57.237 56.100 -0.083 0.000 1.063 24 R CB -0.158 30.118 30.300 -0.040 0.000 0.945 24 R HN 1.155 nan 8.270 nan 0.000 0.414 25 G N 3.059 111.768 108.800 -0.151 0.000 2.184 25 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 25 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 25 G C 0.611 175.286 174.900 -0.376 0.000 0.975 25 G CA 0.620 45.599 45.100 -0.201 0.000 0.642 25 G HN 0.804 nan 8.290 nan 0.000 0.536 26 E N -0.884 119.001 120.200 -0.525 0.000 2.204 26 E HA -0.008 4.342 4.350 0.000 0.000 0.194 26 E C 0.735 176.466 176.600 -1.449 0.000 0.989 26 E CA 0.829 56.653 56.400 -0.959 0.000 0.824 26 E CB -0.047 29.004 29.700 -1.082 0.000 0.756 26 E HN 0.721 nan 8.360 nan 0.000 0.477 27 W N 0.666 121.508 121.300 -0.763 0.000 1.890 27 W HA 0.327 4.987 4.660 0.000 0.000 0.293 27 W C -1.955 173.894 176.519 -1.116 0.000 0.895 27 W CA -1.671 54.889 57.345 -1.308 0.000 1.968 27 W CB 1.208 30.079 29.460 -0.982 0.000 2.198 27 W HN 0.012 nan 8.180 nan 0.000 0.401 28 P HA -0.210 nan 4.420 nan 0.000 0.223 28 P C 0.819 178.061 177.300 -0.096 0.000 1.144 28 P CA 1.696 64.618 63.100 -0.297 0.000 0.783 28 P CB 0.045 31.648 31.700 -0.161 0.000 0.771 29 W N -0.181 121.142 121.300 0.038 0.000 3.003 29 W HA 0.332 4.993 4.660 0.000 0.000 0.257 29 W C 0.792 177.370 176.519 0.099 0.000 1.308 29 W CA -0.465 56.909 57.345 0.049 0.000 1.529 29 W CB -1.398 28.073 29.460 0.018 0.000 1.115 29 W HN -0.137 nan 8.180 nan 0.000 0.659 30 Q N 2.943 122.714 119.800 -0.049 0.000 2.313 30 Q HA 0.335 4.675 4.340 0.000 0.000 0.266 30 Q C -0.234 175.919 176.000 0.255 0.000 0.989 30 Q CA -0.193 55.671 55.803 0.102 0.000 0.890 30 Q CB 1.116 29.812 28.738 -0.070 0.000 1.200 30 Q HN 0.235 nan 8.270 nan 0.000 0.396 31 V N 0.682 120.799 119.914 0.338 0.000 3.001 31 V HA 0.796 4.916 4.120 0.000 0.000 0.314 31 V C -0.486 175.879 176.094 0.453 0.000 1.099 31 V CA -0.644 61.876 62.300 0.366 0.000 0.989 31 V CB 1.949 33.930 31.823 0.263 0.000 1.040 31 V HN 0.775 nan 8.190 nan 0.000 0.434 32 T N 3.093 117.829 114.554 0.305 0.000 2.770 32 T HA 0.614 4.964 4.350 0.000 0.000 0.283 32 T C -0.992 173.863 174.700 0.259 0.000 0.988 32 T CA -0.381 61.845 62.100 0.211 0.000 0.957 32 T CB 0.808 69.483 68.868 -0.322 0.000 0.930 32 T HN 1.012 nan 8.240 nan 0.000 0.443 33 L N 6.821 128.157 121.223 0.189 0.000 2.264 33 L HA 0.520 4.860 4.340 0.000 0.000 0.289 33 L C -0.406 176.551 176.870 0.144 0.000 1.044 33 L CA -0.120 54.801 54.840 0.135 0.000 0.807 33 L CB 0.466 42.549 42.059 0.041 0.000 1.192 33 L HN 0.764 nan 8.230 nan 0.000 0.425 34 H N 2.323 121.393 119.070 -0.000 0.000 2.567 34 H HA 0.440 4.996 4.556 0.000 0.000 0.345 34 H C -0.700 174.596 175.328 -0.054 0.000 1.169 34 H CA -0.845 55.186 56.048 -0.029 0.000 1.227 34 H CB 2.111 31.910 29.762 0.061 0.000 1.607 34 H HN 0.591 nan 8.280 nan 0.000 0.534 35 T N 0.498 115.071 114.554 0.032 0.000 2.885 35 T HA 0.174 4.524 4.350 0.000 0.000 0.285 35 T C -0.186 174.510 174.700 -0.006 0.000 1.019 35 T CA -0.850 61.247 62.100 -0.006 0.000 1.010 35 T CB 0.827 69.677 68.868 -0.030 0.000 1.022 35 T HN 0.704 nan 8.240 nan 0.000 0.466 36 T N 3.302 117.843 114.554 -0.021 0.000 3.151 36 T HA 0.528 4.878 4.350 0.000 0.000 0.332 36 T C 0.113 174.801 174.700 -0.019 0.000 1.245 36 T CA -0.734 61.351 62.100 -0.025 0.000 1.019 36 T CB -0.739 68.099 68.868 -0.049 0.000 1.109 36 T HN 1.144 nan 8.240 nan 0.000 0.621 37 R N -0.269 120.151 120.500 -0.135 0.000 3.379 37 R HA -0.202 4.138 4.340 0.000 0.000 0.456 37 R C -1.095 174.872 176.300 -0.556 0.000 0.806 37 R CA -0.431 55.503 56.100 -0.277 0.000 1.389 37 R CB -1.574 28.650 30.300 -0.127 0.000 2.121 37 R HN 0.795 nan 8.270 nan 0.000 0.499 38 H N 1.530 120.144 119.070 -0.760 0.000 2.886 38 H HA 0.278 4.834 4.556 0.000 0.000 0.329 38 H C 0.704 175.896 175.328 -0.227 0.000 1.044 38 H CA 0.548 56.211 56.048 -0.641 0.000 1.456 38 H CB 0.998 30.525 29.762 -0.393 0.000 1.464 38 H HN 0.488 nan 8.280 nan 0.000 0.573 39 L N 3.944 124.778 121.223 -0.649 0.000 2.435 39 L HA 0.346 4.686 4.340 0.000 0.000 0.195 39 L C -0.223 176.359 176.870 -0.479 0.000 1.072 39 L CA 0.849 55.454 54.840 -0.392 0.000 0.833 39 L CB 0.390 42.325 42.059 -0.207 0.000 1.081 39 L HN 0.692 nan 8.230 nan 0.000 0.485 40 c N -1.465 116.787 118.600 -0.580 0.000 3.332 40 c HA 0.776 5.346 4.570 0.000 0.000 0.329 40 c C 0.428 174.511 174.090 -0.011 0.000 1.434 40 c CA -0.655 55.537 56.329 -0.228 0.000 1.314 40 c CB 1.014 43.450 42.510 -0.123 0.000 1.664 40 c HN 0.555 nan 8.230 nan 0.000 0.457 41 G N -0.402 108.521 108.800 0.205 0.000 2.511 41 G HA2 0.771 4.731 3.960 0.000 0.000 0.316 41 G HA3 0.771 4.731 3.960 0.000 0.000 0.316 41 G C -0.357 174.663 174.900 0.199 0.000 1.210 41 G CA 0.220 45.517 45.100 0.328 0.000 0.969 41 G HN 1.414 nan 8.290 nan 0.000 0.492 42 G N -1.714 107.222 108.800 0.226 0.000 2.506 42 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 42 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 42 G C -1.354 173.679 174.900 0.221 0.000 1.425 42 G CA -0.335 44.873 45.100 0.181 0.000 0.788 42 G HN 0.876 nan 8.290 nan 0.000 0.490 43 S N -0.373 115.452 115.700 0.209 0.000 2.532 43 S HA 0.528 4.998 4.470 0.000 0.000 0.299 43 S C -0.129 174.605 174.600 0.222 0.000 1.105 43 S CA -0.470 57.886 58.200 0.260 0.000 1.018 43 S CB 1.422 64.764 63.200 0.237 0.000 1.021 43 S HN 0.561 nan 8.310 nan 0.000 0.483 44 I N 3.866 124.587 120.570 0.251 0.000 2.517 44 I HA 0.158 4.328 4.170 0.000 0.000 0.285 44 I C 1.044 177.266 176.117 0.175 0.000 1.106 44 I CA 0.196 61.617 61.300 0.203 0.000 1.402 44 I CB 0.338 38.463 38.000 0.208 0.000 1.399 44 I HN 0.738 nan 8.210 nan 0.000 0.535 45 I N 2.328 123.003 120.570 0.175 0.000 4.327 45 I HA 0.555 4.725 4.170 0.000 0.000 0.331 45 I C 0.656 176.873 176.117 0.167 0.000 1.348 45 I CA -0.169 61.207 61.300 0.126 0.000 1.152 45 I CB 0.641 38.702 38.000 0.100 0.000 1.151 45 I HN 0.520 nan 8.210 nan 0.000 0.410 46 G N 0.612 109.574 108.800 0.270 0.000 2.660 46 G HA2 0.229 4.189 3.960 0.000 0.000 0.290 46 G HA3 0.229 4.189 3.960 0.000 0.000 0.290 46 G C -0.824 174.278 174.900 0.337 0.000 1.432 46 G CA -0.566 44.741 45.100 0.345 0.000 0.807 46 G HN -0.009 nan 8.290 nan 0.000 0.485 47 N N -0.861 117.996 118.700 0.261 0.000 2.272 47 N HA -0.049 4.691 4.740 0.000 0.000 0.185 47 N C 1.014 176.444 175.510 -0.133 0.000 1.014 47 N CA 1.402 54.437 53.050 -0.026 0.000 0.870 47 N CB 0.206 38.611 38.487 -0.137 0.000 0.975 47 N HN 0.563 nan 8.380 nan 0.000 0.433 52 I N 4.018 124.745 120.570 0.261 0.000 2.404 52 I HA 0.402 4.572 4.170 0.000 0.000 0.293 52 I C -0.552 175.692 176.117 0.212 0.000 0.992 52 I CA -1.135 60.279 61.300 0.191 0.000 1.149 52 I CB 1.342 39.417 38.000 0.125 0.000 1.315 52 I HN 0.337 nan 8.210 nan 0.000 0.446 53 L N 6.276 127.608 121.223 0.182 0.000 2.282 53 L HA 0.656 4.996 4.340 0.000 0.000 0.288 53 L C 0.087 177.029 176.870 0.121 0.000 1.033 53 L CA 0.667 55.603 54.840 0.160 0.000 0.807 53 L CB 1.445 43.589 42.059 0.142 0.000 1.209 53 L HN 0.808 nan 8.230 nan 0.000 0.423 54 T N 3.025 117.631 114.554 0.086 0.000 2.618 54 T HA 0.835 5.186 4.350 0.000 0.000 0.293 54 T C -1.367 173.305 174.700 -0.045 0.000 1.093 54 T CA -0.036 62.083 62.100 0.032 0.000 1.061 54 T CB 1.107 69.990 68.868 0.025 0.000 1.498 54 T HN 0.786 nan 8.240 nan 0.000 0.494 55 A N 0.436 123.181 122.820 -0.125 0.000 2.301 55 A HA 0.756 5.076 4.320 0.000 0.000 0.312 55 A C 1.359 178.732 177.584 -0.351 0.000 1.182 55 A CA 0.184 52.083 52.037 -0.230 0.000 0.826 55 A CB 0.585 19.425 19.000 -0.267 0.000 1.134 55 A HN 1.157 nan 8.150 nan 0.000 0.501 56 A N 1.397 123.962 122.820 -0.425 0.000 1.902 56 A HA -0.173 4.147 4.320 0.000 0.000 0.217 56 A C 1.760 179.009 177.584 -0.558 0.000 1.181 56 A CA 1.805 53.478 52.037 -0.606 0.000 0.623 56 A CB -1.068 17.248 19.000 -1.140 0.000 0.818 56 A HN 1.114 nan 8.150 nan 0.000 0.443 57 H N -2.164 116.648 119.070 -0.431 0.000 2.567 57 H HA -0.011 4.545 4.556 0.000 0.000 0.276 57 H C 0.427 175.732 175.328 -0.037 0.000 1.016 57 H CA 0.945 56.950 56.048 -0.073 0.000 1.186 57 H CB -0.727 29.081 29.762 0.078 0.000 1.351 57 H HN 0.327 nan 8.280 nan 0.000 0.605 58 c N 2.870 121.163 118.600 -0.511 0.000 3.297 58 c HA 0.279 4.849 4.570 0.000 0.000 0.533 58 c C 0.005 174.024 174.090 -0.119 0.000 1.228 58 c CA -0.016 56.113 56.329 -0.333 0.000 1.402 58 c CB -2.420 39.882 42.510 -0.348 0.000 1.728 58 c HN 0.538 nan 8.230 nan 0.000 0.637 59 V N 1.261 121.189 119.914 0.023 0.000 2.781 59 V HA -0.071 4.049 4.120 0.000 0.000 0.407 59 V C 0.237 176.344 176.094 0.022 0.000 0.687 59 V CA -0.159 62.151 62.300 0.016 0.000 1.935 59 V CB -0.918 30.910 31.823 0.009 0.000 2.447 59 V HN 0.668 nan 8.190 nan 0.000 0.480 60 E N 1.609 121.820 120.200 0.019 0.000 2.481 60 E HA 0.345 4.695 4.350 0.000 0.000 0.198 60 E C 0.598 177.209 176.600 0.019 0.000 1.027 60 E CA 0.729 57.142 56.400 0.021 0.000 0.900 60 E CB 1.411 31.122 29.700 0.018 0.000 0.993 60 E HN 0.594 nan 8.360 nan 0.000 0.482 61 S N 0.319 116.028 115.700 0.015 0.000 2.533 61 S HA 0.271 4.741 4.470 0.000 0.000 0.271 61 S C -2.506 172.100 174.600 0.011 0.000 1.143 61 S CA -1.337 56.871 58.200 0.013 0.000 0.891 61 S CB 1.462 64.669 63.200 0.010 0.000 1.105 61 S HN -0.265 nan 8.310 nan 0.000 0.468 62 P HA 0.114 nan 4.420 nan 0.000 0.229 62 P C 0.718 178.022 177.300 0.007 0.000 1.160 62 P CA 0.593 63.700 63.100 0.011 0.000 0.777 62 P CB 0.107 31.814 31.700 0.012 0.000 0.814 63 K N 0.194 120.598 120.400 0.007 0.000 2.211 63 K HA -0.093 4.227 4.320 0.000 0.000 0.204 63 K C 1.700 178.297 176.600 -0.006 0.000 1.047 63 K CA 1.169 57.460 56.287 0.007 0.000 0.935 63 K CB -0.530 31.975 32.500 0.008 0.000 0.728 63 K HN 0.342 nan 8.250 nan 0.000 0.452 64 I N -1.664 118.899 120.570 -0.011 0.000 3.812 64 I HA 0.136 4.306 4.170 0.000 0.000 0.320 64 I C -0.116 175.979 176.117 -0.036 0.000 1.276 64 I CA -0.196 61.090 61.300 -0.024 0.000 1.164 64 I CB 0.051 38.042 38.000 -0.015 0.000 1.009 64 I HN -0.131 nan 8.210 nan 0.000 0.431 65 L N 1.992 123.196 121.223 -0.031 0.000 2.334 65 L HA 0.610 4.950 4.340 0.000 0.000 0.275 65 L C -0.085 176.739 176.870 -0.077 0.000 1.036 65 L CA -0.559 54.262 54.840 -0.031 0.000 0.807 65 L CB 1.474 43.530 42.059 -0.004 0.000 1.231 65 L HN 0.176 nan 8.230 nan 0.000 0.438 66 R N 1.739 122.181 120.500 -0.097 0.000 2.533 66 R HA 0.534 4.874 4.340 0.000 0.000 0.288 66 R C -1.546 174.673 176.300 -0.134 0.000 1.039 66 R CA -0.670 55.279 56.100 -0.252 0.000 0.909 66 R CB 2.652 32.569 30.300 -0.639 0.000 1.195 66 R HN 0.282 nan 8.270 nan 0.000 0.438 67 V N 4.267 124.142 119.914 -0.065 0.000 2.394 67 V HA 0.373 4.493 4.120 0.000 0.000 0.282 67 V C -0.982 175.109 176.094 -0.006 0.000 1.031 67 V CA -0.569 61.764 62.300 0.055 0.000 0.881 67 V CB 1.040 32.956 31.823 0.155 0.000 0.982 67 V HN 0.580 nan 8.190 nan 0.000 0.451 68 Y N 2.931 123.299 120.300 0.112 0.000 2.328 68 Y HA 0.565 5.115 4.550 0.000 0.000 0.337 68 Y C 0.703 176.706 175.900 0.171 0.000 0.966 68 Y CA -0.429 57.730 58.100 0.098 0.000 1.136 68 Y CB 2.035 40.428 38.460 -0.113 0.000 1.170 68 Y HN 0.702 nan 8.280 nan 0.000 0.470 69 S N 0.492 116.421 115.700 0.381 0.000 2.704 69 S HA 0.700 5.170 4.470 0.000 0.000 0.305 69 S C 0.767 175.524 174.600 0.261 0.000 1.107 69 S CA -0.413 57.980 58.200 0.322 0.000 0.993 69 S CB 1.524 64.931 63.200 0.345 0.000 1.110 69 S HN 1.407 nan 8.310 nan 0.000 0.534 70 G N 0.257 109.183 108.800 0.210 0.000 2.249 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.273 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.273 70 G C -0.166 174.828 174.900 0.157 0.000 1.036 70 G CA 0.262 45.454 45.100 0.154 0.000 0.824 70 G HN 0.658 nan 8.290 nan 0.000 0.504 71 I N -0.371 120.332 120.570 0.220 0.000 2.412 71 I HA 0.464 4.634 4.170 0.000 0.000 0.296 71 I C 1.051 177.384 176.117 0.359 0.000 0.987 71 I CA -0.808 60.633 61.300 0.234 0.000 1.180 71 I CB 1.419 39.520 38.000 0.168 0.000 1.340 71 I HN 0.092 nan 8.210 nan 0.000 0.455 72 L N 6.439 127.825 121.223 0.272 0.000 2.435 72 L HA 0.354 4.695 4.340 0.000 0.000 0.195 72 L C 0.280 177.384 176.870 0.390 0.000 1.072 72 L CA 1.094 56.095 54.840 0.268 0.000 0.833 72 L CB 0.075 42.206 42.059 0.120 0.000 1.081 72 L HN 0.591 nan 8.230 nan 0.000 0.485 73 N N -0.287 118.562 118.700 0.247 0.000 2.399 73 N HA 0.209 4.949 4.740 0.000 0.000 0.295 73 N C 0.179 175.737 175.510 0.081 0.000 1.048 73 N CA -0.554 52.620 53.050 0.207 0.000 0.886 73 N CB 1.244 39.795 38.487 0.106 0.000 1.185 73 N HN 0.089 nan 8.380 nan 0.000 0.487 74 Q N 1.175 120.978 119.800 0.005 0.000 2.234 74 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 74 Q C 1.646 177.585 176.000 -0.102 0.000 0.980 74 Q CA 0.964 56.666 55.803 -0.168 0.000 0.869 74 Q CB -0.314 28.305 28.738 -0.197 0.000 0.912 74 Q HN 0.797 nan 8.270 nan 0.000 0.436 75 A N 1.108 123.905 122.820 -0.038 0.000 2.070 75 A HA -0.196 4.124 4.320 0.000 0.000 0.220 75 A C 1.793 179.352 177.584 -0.041 0.000 1.159 75 A CA 1.232 53.250 52.037 -0.031 0.000 0.656 75 A CB -0.314 18.684 19.000 -0.005 0.000 0.800 75 A HN 0.425 nan 8.150 nan 0.000 0.453 76 E N -0.446 119.728 120.200 -0.044 0.000 2.274 76 E HA 0.018 4.368 4.350 0.000 0.000 0.194 76 E C -0.122 176.427 176.600 -0.086 0.000 0.996 76 E CA 0.172 56.547 56.400 -0.041 0.000 0.840 76 E CB -0.108 29.584 29.700 -0.014 0.000 0.772 76 E HN 0.651 nan 8.360 nan 0.000 0.491 77 I N 1.711 122.178 120.570 -0.172 0.000 2.337 77 I HA 0.227 4.397 4.170 0.000 0.000 0.291 77 I C 0.108 176.131 176.117 -0.156 0.000 1.046 77 I CA -0.474 60.655 61.300 -0.285 0.000 1.324 77 I CB 0.871 38.494 38.000 -0.628 0.000 1.409 77 I HN -0.022 nan 8.210 nan 0.000 0.494 78 A N 5.328 128.102 122.820 -0.076 0.000 2.483 78 A HA 0.485 4.805 4.320 0.000 0.000 0.286 78 A C 0.754 178.354 177.584 0.026 0.000 1.207 78 A CA -0.597 51.426 52.037 -0.022 0.000 0.764 78 A CB 0.934 19.930 19.000 -0.007 0.000 1.341 78 A HN 0.711 nan 8.150 nan 0.000 0.428 79 E N 0.336 120.556 120.200 0.033 0.000 2.204 79 E HA -0.161 4.190 4.350 0.000 0.000 0.195 79 E C -0.493 176.159 176.600 0.087 0.000 0.990 79 E CA 1.207 57.643 56.400 0.060 0.000 0.821 79 E CB -0.210 29.513 29.700 0.039 0.000 0.750 79 E HN 0.671 nan 8.360 nan 0.000 0.477 80 D N 1.414 121.852 120.400 0.063 0.000 2.500 80 D HA 0.061 4.701 4.640 0.000 0.000 0.219 80 D C -0.586 175.754 176.300 0.067 0.000 1.137 80 D CA -0.422 53.612 54.000 0.056 0.000 0.946 80 D CB 0.500 41.316 40.800 0.027 0.000 1.022 80 D HN -0.104 nan 8.370 nan 0.000 0.518 81 S N 0.864 116.594 115.700 0.049 0.000 2.542 81 S HA 0.858 5.328 4.470 0.000 0.000 0.293 81 S C -0.510 173.965 174.600 -0.208 0.000 1.089 81 S CA -0.952 57.143 58.200 -0.175 0.000 0.961 81 S CB 1.317 64.358 63.200 -0.264 0.000 1.062 81 S HN 0.445 nan 8.310 nan 0.000 0.483 82 F N -1.360 118.290 119.950 -0.501 0.000 2.715 82 F HA 0.845 5.372 4.527 0.000 0.000 0.318 82 F C -2.010 173.348 175.800 -0.737 0.000 1.141 82 F CA -2.010 55.522 58.000 -0.781 0.000 0.950 82 F CB 0.614 38.932 39.000 -1.136 0.000 1.374 82 F HN 0.445 nan 8.300 nan 0.000 0.477 83 F N 1.464 121.368 119.950 -0.076 0.000 2.427 83 F HA 0.678 5.205 4.527 0.000 0.000 0.346 83 F C 0.879 176.736 175.800 0.095 0.000 1.120 83 F CA -0.843 57.117 58.000 -0.066 0.000 1.033 83 F CB 1.517 40.476 39.000 -0.069 0.000 1.126 83 F HN 0.840 nan 8.300 nan 0.000 0.462 84 G N 1.770 110.696 108.800 0.210 0.000 2.539 84 G HA2 0.461 4.421 3.960 0.000 0.000 0.258 84 G HA3 0.461 4.421 3.960 0.000 0.000 0.258 84 G C -1.017 173.943 174.900 0.100 0.000 1.202 84 G CA -0.491 44.726 45.100 0.195 0.000 0.851 84 G HN 0.452 nan 8.290 nan 0.000 0.556 85 V N 1.102 121.050 119.914 0.057 0.000 2.370 85 V HA 0.208 4.328 4.120 0.000 0.000 0.283 85 V C 1.064 177.152 176.094 -0.009 0.000 1.023 85 V CA -0.319 61.987 62.300 0.011 0.000 0.857 85 V CB 1.303 33.135 31.823 0.015 0.000 0.985 85 V HN 0.992 nan 8.190 nan 0.000 0.443 86 Q N 3.496 123.267 119.800 -0.048 0.000 2.250 86 Q HA 0.133 4.473 4.340 0.000 0.000 0.200 86 Q C 0.571 176.550 176.000 -0.033 0.000 0.941 86 Q CA 0.935 56.708 55.803 -0.050 0.000 0.872 86 Q CB 0.643 29.326 28.738 -0.091 0.000 0.965 86 Q HN 0.829 nan 8.270 nan 0.000 0.480 87 E N -0.208 119.971 120.200 -0.035 0.000 2.363 87 E HA 0.322 4.672 4.350 0.000 0.000 0.281 87 E C -1.627 174.999 176.600 0.042 0.000 0.953 87 E CA -0.432 55.973 56.400 0.008 0.000 0.778 87 E CB 1.481 31.192 29.700 0.019 0.000 1.220 87 E HN 0.180 nan 8.360 nan 0.000 0.431 88 I N 5.228 125.834 120.570 0.061 0.000 2.330 88 I HA 0.363 4.533 4.170 0.000 0.000 0.289 88 I C -0.338 175.847 176.117 0.115 0.000 1.001 88 I CA -0.637 60.712 61.300 0.082 0.000 1.193 88 I CB 1.115 39.150 38.000 0.058 0.000 1.345 88 I HN 0.413 nan 8.210 nan 0.000 0.461 89 I N 7.202 127.870 120.570 0.164 0.000 2.359 89 I HA 0.348 4.518 4.170 0.000 0.000 0.284 89 I C -0.283 176.001 176.117 0.279 0.000 1.018 89 I CA -0.522 60.897 61.300 0.197 0.000 1.173 89 I CB 1.020 39.123 38.000 0.172 0.000 1.326 89 I HN 0.324 nan 8.210 nan 0.000 0.462 90 I N 5.012 125.724 120.570 0.237 0.000 2.385 90 I HA 0.212 4.382 4.170 0.000 0.000 0.294 90 I C 0.627 176.936 176.117 0.321 0.000 0.988 90 I CA -0.497 60.931 61.300 0.213 0.000 1.265 90 I CB 1.039 39.121 38.000 0.137 0.000 1.388 90 I HN 0.518 nan 8.210 nan 0.000 0.480 91 H N 6.216 125.355 119.070 0.114 0.000 3.034 91 H HA -0.062 4.494 4.556 0.000 0.000 0.324 91 H C 0.773 176.171 175.328 0.117 0.000 1.015 91 H CA 0.361 56.422 56.048 0.021 0.000 1.429 91 H CB 0.946 30.454 29.762 -0.423 0.000 1.429 91 H HN 0.604 nan 8.280 nan 0.000 0.585 92 D N 2.963 123.454 120.400 0.151 0.000 2.309 92 D HA -0.179 4.461 4.640 0.000 0.000 0.212 92 D C 0.879 177.258 176.300 0.131 0.000 0.968 92 D CA 1.058 55.144 54.000 0.143 0.000 0.882 92 D CB -0.021 40.822 40.800 0.072 0.000 0.918 92 D HN 0.625 nan 8.370 nan 0.000 0.503 93 Q N -1.171 118.759 119.800 0.218 0.000 2.319 93 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 93 Q C -0.230 175.655 176.000 -0.192 0.000 0.896 93 Q CA -0.422 55.255 55.803 -0.210 0.000 0.942 93 Q CB 0.163 28.379 28.738 -0.871 0.000 1.083 93 Q HN 0.378 nan 8.270 nan 0.000 0.510 94 Y N 1.450 121.720 120.300 -0.050 0.000 2.526 94 Y HA -0.061 4.489 4.550 0.000 0.000 0.330 94 Y C 0.688 176.585 175.900 -0.005 0.000 1.156 94 Y CA 0.794 58.896 58.100 0.002 0.000 1.419 94 Y CB 0.503 38.986 38.460 0.038 0.000 1.250 94 Y HN -0.202 nan 8.280 nan 0.000 0.540 95 K N 4.964 124.787 120.400 -0.963 0.000 2.485 95 K HA 0.279 4.600 4.320 0.000 0.000 0.200 95 K C -0.929 175.038 176.600 -1.054 0.000 1.344 95 K CA 0.452 56.273 56.287 -0.776 0.000 0.948 95 K CB 0.676 32.957 32.500 -0.366 0.000 1.454 95 K HN 0.796 nan 8.250 nan 0.000 0.502 96 M N -2.703 116.341 119.600 -0.926 0.000 2.490 96 M HA 0.492 4.972 4.480 0.000 0.000 0.286 96 M C -0.100 176.163 176.300 -0.062 0.000 1.185 96 M CA -0.581 54.475 55.300 -0.407 0.000 0.912 96 M CB 1.667 34.113 32.600 -0.257 0.000 1.744 96 M HN -0.021 nan 8.290 nan 0.000 0.494 97 A N 1.246 124.136 122.820 0.115 0.000 1.881 97 A HA -0.208 4.112 4.320 0.000 0.000 0.219 97 A C 1.618 179.017 177.584 -0.309 0.000 1.215 97 A CA 2.699 54.746 52.037 0.017 0.000 0.648 97 A CB -1.187 17.704 19.000 -0.181 0.000 0.832 97 A HN 0.997 nan 8.150 nan 0.000 0.455 98 E N -0.292 119.478 120.200 -0.717 0.000 2.401 98 E HA -0.060 4.290 4.350 0.000 0.000 0.199 98 E C 1.526 177.884 176.600 -0.403 0.000 1.023 98 E CA 0.945 56.697 56.400 -1.079 0.000 0.859 98 E CB -0.076 29.037 29.700 -0.979 0.000 0.780 98 E HN 0.555 nan 8.360 nan 0.000 0.523 99 S N -0.403 115.171 115.700 -0.210 0.000 2.540 99 S HA 0.285 4.755 4.470 0.000 0.000 0.218 99 S C 0.515 175.134 174.600 0.031 0.000 0.977 99 S CA 0.217 58.372 58.200 -0.076 0.000 0.918 99 S CB 0.898 64.042 63.200 -0.093 0.000 0.806 99 S HN 0.481 nan 8.310 nan 0.000 0.496 100 G N 0.621 109.450 108.800 0.048 0.000 2.660 100 G HA2 -0.169 3.791 3.960 0.000 0.000 0.247 100 G HA3 -0.169 3.791 3.960 0.000 0.000 0.247 100 G C -0.370 174.605 174.900 0.125 0.000 1.328 100 G CA -0.445 44.674 45.100 0.032 0.000 0.884 100 G HN 0.309 nan 8.290 nan 0.000 0.531 101 Y N -1.544 118.734 120.300 -0.038 0.000 3.978 101 Y HA -0.193 4.357 4.550 0.000 0.000 0.219 101 Y C 1.129 176.920 175.900 -0.182 0.000 1.153 101 Y CA 1.362 59.318 58.100 -0.239 0.000 1.718 101 Y CB -1.166 37.120 38.460 -0.291 0.000 1.541 101 Y HN 0.750 nan 8.280 nan 0.000 0.640 102 D N 1.695 122.076 120.400 -0.032 0.000 2.545 102 D HA 0.385 5.025 4.640 0.000 0.000 0.227 102 D C -0.144 175.990 176.300 -0.277 0.000 1.150 102 D CA 0.411 54.363 54.000 -0.081 0.000 1.046 102 D CB -0.365 40.500 40.800 0.109 0.000 1.098 102 D HN 0.456 nan 8.370 nan 0.000 0.502 103 I N 0.824 121.151 120.570 -0.404 0.000 2.752 103 I HA 0.649 4.819 4.170 0.000 0.000 0.295 103 I C -1.859 174.104 176.117 -0.256 0.000 1.219 103 I CA -0.571 60.490 61.300 -0.398 0.000 1.030 103 I CB 1.736 39.302 38.000 -0.724 0.000 1.259 103 I HN 0.229 nan 8.210 nan 0.000 0.423 104 A N 7.116 129.912 122.820 -0.040 0.000 2.594 104 A HA 0.802 5.122 4.320 0.000 0.000 0.295 104 A C -2.113 175.624 177.584 0.256 0.000 1.071 104 A CA -0.528 51.600 52.037 0.153 0.000 0.685 104 A CB 1.728 20.738 19.000 0.016 0.000 1.285 104 A HN 0.631 nan 8.150 nan 0.000 0.405 105 L N 1.290 122.711 121.223 0.331 0.000 2.334 105 L HA 0.603 4.943 4.340 0.000 0.000 0.276 105 L C -0.914 176.129 176.870 0.287 0.000 1.014 105 L CA -0.536 54.489 54.840 0.308 0.000 0.815 105 L CB 1.761 43.969 42.059 0.249 0.000 1.268 105 L HN 0.608 nan 8.230 nan 0.000 0.428 106 L N 3.576 124.963 121.223 0.275 0.000 2.319 106 L HA 0.446 4.786 4.340 0.000 0.000 0.281 106 L C -0.234 176.659 176.870 0.039 0.000 1.005 106 L CA -0.524 54.401 54.840 0.142 0.000 0.828 106 L CB 1.667 43.776 42.059 0.083 0.000 1.227 106 L HN 0.516 nan 8.230 nan 0.000 0.415 107 K N 4.820 125.134 120.400 -0.142 0.000 2.262 107 K HA 0.471 4.791 4.320 0.000 0.000 0.282 107 K C -0.583 175.785 176.600 -0.388 0.000 1.066 107 K CA -0.540 55.356 56.287 -0.652 0.000 0.901 107 K CB 0.728 32.821 32.500 -0.680 0.000 1.089 107 K HN 0.531 nan 8.250 nan 0.000 0.476 108 L N 3.903 124.877 121.223 -0.414 0.000 2.436 108 L HA 0.101 4.441 4.340 0.000 0.000 0.265 108 L C 1.411 178.171 176.870 -0.183 0.000 1.168 108 L CA -0.116 54.592 54.840 -0.220 0.000 0.815 108 L CB 0.780 42.703 42.059 -0.225 0.000 1.109 108 L HN 0.771 nan 8.230 nan 0.000 0.462 109 E N 0.138 120.296 120.200 -0.070 0.000 2.208 109 E HA -0.079 4.271 4.350 0.000 0.000 0.193 109 E C 0.202 176.771 176.600 -0.052 0.000 0.988 109 E CA 1.093 57.458 56.400 -0.058 0.000 0.828 109 E CB 0.231 29.919 29.700 -0.020 0.000 0.763 109 E HN 0.807 nan 8.360 nan 0.000 0.478 110 T N -2.651 111.902 114.554 -0.002 0.000 2.901 110 T HA 0.355 4.705 4.350 0.000 0.000 0.293 110 T C -0.115 174.584 174.700 -0.002 0.000 1.084 110 T CA -0.981 61.130 62.100 0.018 0.000 1.008 110 T CB 2.031 70.938 68.868 0.066 0.000 1.170 110 T HN -0.316 nan 8.240 nan 0.000 0.509 111 T N 1.672 116.208 114.554 -0.030 0.000 2.897 111 T HA 0.467 4.817 4.350 0.000 0.000 0.294 111 T C 0.154 174.811 174.700 -0.072 0.000 1.004 111 T CA -0.448 61.585 62.100 -0.111 0.000 1.106 111 T CB 0.768 69.566 68.868 -0.118 0.000 0.949 111 T HN 0.574 nan 8.240 nan 0.000 0.520 112 V N 4.992 124.739 119.914 -0.278 0.000 2.488 112 V HA 0.170 4.290 4.120 0.000 0.000 0.277 112 V C 0.497 176.444 176.094 -0.245 0.000 1.046 112 V CA -0.786 61.363 62.300 -0.252 0.000 0.986 112 V CB 0.545 32.148 31.823 -0.366 0.000 0.989 112 V HN 0.753 nan 8.190 nan 0.000 0.475 113 N N 4.442 123.116 118.700 -0.043 0.000 2.437 113 N HA 0.254 4.994 4.740 0.000 0.000 0.243 113 N C -0.556 174.975 175.510 0.035 0.000 1.041 113 N CA -0.312 52.688 53.050 -0.082 0.000 0.940 113 N CB 0.662 39.151 38.487 0.004 0.000 1.133 113 N HN 0.469 nan 8.380 nan 0.000 0.506 114 Y N 1.276 121.607 120.300 0.052 0.000 2.578 114 Y HA 0.286 4.836 4.550 0.000 0.000 0.339 114 Y C 1.057 176.988 175.900 0.052 0.000 1.231 114 Y CA -0.638 57.495 58.100 0.055 0.000 1.461 114 Y CB 0.223 38.714 38.460 0.052 0.000 1.323 114 Y HN 0.531 nan 8.280 nan 0.000 0.590 115 A N 1.310 124.269 122.820 0.232 0.000 2.536 115 A HA 0.352 4.673 4.320 0.000 0.000 0.293 115 A C 0.380 178.017 177.584 0.088 0.000 1.119 115 A CA -0.579 51.536 52.037 0.130 0.000 0.654 115 A CB 0.446 19.509 19.000 0.105 0.000 1.291 115 A HN 0.569 nan 8.150 nan 0.000 0.439 116 D N 0.601 121.032 120.400 0.051 0.000 2.265 116 D HA -0.127 4.513 4.640 0.000 0.000 0.208 116 D C 1.918 178.218 176.300 0.000 0.000 0.977 116 D CA 2.049 56.059 54.000 0.017 0.000 0.871 116 D CB 0.026 40.827 40.800 0.002 0.000 0.925 116 D HN 0.590 nan 8.370 nan 0.000 0.485 117 S N -0.461 115.256 115.700 0.027 0.000 2.503 117 S HA -0.032 4.438 4.470 0.000 0.000 0.217 117 S C 0.787 175.419 174.600 0.053 0.000 0.999 117 S CA -0.271 57.943 58.200 0.024 0.000 0.914 117 S CB 0.174 63.401 63.200 0.045 0.000 0.782 117 S HN 0.338 nan 8.310 nan 0.000 0.520 118 Q N 0.810 120.667 119.800 0.095 0.000 2.334 118 Q HA 0.605 4.945 4.340 0.000 0.000 0.249 118 Q C -1.045 175.057 176.000 0.170 0.000 0.909 118 Q CA -0.976 54.913 55.803 0.144 0.000 0.823 118 Q CB 1.572 30.432 28.738 0.204 0.000 1.353 118 Q HN 0.548 nan 8.270 nan 0.000 0.433 122 I N 0.678 121.179 120.570 -0.115 0.000 2.412 122 I HA 0.392 4.562 4.170 0.000 0.000 0.296 122 I C 0.158 176.119 176.117 -0.259 0.000 0.987 122 I CA -0.247 60.796 61.300 -0.428 0.000 1.180 122 I CB 1.627 39.018 38.000 -1.015 0.000 1.340 122 I HN 0.387 nan 8.210 nan 0.000 0.455 123 S N 7.031 122.577 115.700 -0.257 0.000 2.576 123 S HA 0.364 4.834 4.470 0.000 0.000 0.276 123 S C -0.093 174.478 174.600 -0.048 0.000 1.339 123 S CA -0.542 57.577 58.200 -0.135 0.000 1.039 123 S CB 0.695 63.797 63.200 -0.163 0.000 0.902 123 S HN 0.421 nan 8.310 nan 0.000 0.516 124 L N 4.196 125.439 121.223 0.033 0.000 2.418 124 L HA 0.368 4.708 4.340 0.000 0.000 0.265 124 L C -1.718 175.259 176.870 0.177 0.000 1.143 124 L CA -1.913 52.974 54.840 0.079 0.000 0.809 124 L CB 0.160 42.258 42.059 0.065 0.000 1.124 124 L HN 0.404 nan 8.230 nan 0.000 0.456 125 P HA 0.100 nan 4.420 nan 0.000 0.274 125 P C -1.026 176.305 177.300 0.052 0.000 1.237 125 P CA -0.450 62.697 63.100 0.078 0.000 0.793 125 P CB 1.177 32.891 31.700 0.023 0.000 0.977 126 S N 0.245 115.945 115.700 0.001 0.000 2.608 126 S HA 0.319 4.789 4.470 0.000 0.000 0.291 126 S C 0.949 175.551 174.600 0.003 0.000 1.146 126 S CA -0.822 57.386 58.200 0.014 0.000 1.043 126 S CB 1.501 64.707 63.200 0.011 0.000 1.037 126 S HN 0.304 nan 8.310 nan 0.000 0.520 127 K N 1.188 121.595 120.400 0.010 0.000 2.360 127 K HA -0.017 4.303 4.320 0.000 0.000 0.201 127 K C 1.507 178.102 176.600 -0.008 0.000 1.046 127 K CA 1.038 57.328 56.287 0.006 0.000 0.945 127 K CB -0.442 32.064 32.500 0.009 0.000 0.750 127 K HN 0.828 nan 8.250 nan 0.000 0.464 128 G N 0.471 109.262 108.800 -0.015 0.000 3.314 128 G HA2 -0.062 3.898 3.960 0.000 0.000 0.238 128 G HA3 -0.062 3.898 3.960 0.000 0.000 0.238 128 G C 0.086 174.956 174.900 -0.050 0.000 1.184 128 G CA -0.076 45.008 45.100 -0.027 0.000 0.806 128 G HN 0.097 nan 8.290 nan 0.000 0.536 129 D N -0.490 119.878 120.400 -0.054 0.000 2.599 129 D HA 0.153 4.793 4.640 0.000 0.000 0.249 129 D C 1.930 178.189 176.300 -0.068 0.000 1.313 129 D CA -0.269 53.675 54.000 -0.094 0.000 0.815 129 D CB 0.485 41.213 40.800 -0.120 0.000 1.077 129 D HN 0.184 nan 8.370 nan 0.000 0.492 130 R N 0.257 120.734 120.500 -0.037 0.000 2.153 130 R HA 0.040 4.380 4.340 0.000 0.000 0.218 130 R C 0.917 177.191 176.300 -0.043 0.000 1.072 130 R CA 0.349 56.441 56.100 -0.013 0.000 0.990 130 R CB 0.054 30.352 30.300 -0.003 0.000 0.889 130 R HN -0.113 nan 8.270 nan 0.000 0.452 131 N N 1.336 119.993 118.700 -0.071 0.000 3.303 131 N HA 0.095 4.835 4.740 0.000 0.000 0.304 131 N C -1.356 174.076 175.510 -0.130 0.000 1.302 131 N CA 0.140 53.141 53.050 -0.080 0.000 1.213 131 N CB -0.090 38.356 38.487 -0.067 0.000 1.481 131 N HN 0.076 nan 8.380 nan 0.000 0.546 132 I N 2.201 122.562 120.570 -0.350 0.000 2.599 132 I HA 0.195 4.365 4.170 0.000 0.000 0.285 132 I C -1.332 174.617 176.117 -0.280 0.000 1.168 132 I CA -0.650 60.497 61.300 -0.254 0.000 1.060 132 I CB 0.866 38.790 38.000 -0.126 0.000 1.249 132 I HN 0.072 nan 8.210 nan 0.000 0.442 133 Y N 4.944 125.217 120.300 -0.046 0.000 2.436 133 Y HA 0.250 4.800 4.550 0.000 0.000 0.336 133 Y C 1.629 177.508 175.900 -0.035 0.000 1.049 133 Y CA -0.119 57.959 58.100 -0.036 0.000 1.294 133 Y CB 0.863 39.306 38.460 -0.029 0.000 1.179 133 Y HN 0.584 nan 8.280 nan 0.000 0.520 134 T N -2.836 111.778 114.554 0.100 0.000 3.085 134 T HA 0.149 4.499 4.350 0.000 0.000 0.264 134 T C -0.095 174.649 174.700 0.074 0.000 1.019 134 T CA -0.186 61.945 62.100 0.052 0.000 0.910 134 T CB 0.012 68.891 68.868 0.019 0.000 1.059 134 T HN 0.450 nan 8.240 nan 0.000 0.542 135 D N 1.037 121.516 120.400 0.132 0.000 2.552 135 D HA 0.361 5.001 4.640 0.000 0.000 0.285 135 D C -1.133 175.361 176.300 0.324 0.000 1.206 135 D CA -0.394 53.731 54.000 0.208 0.000 0.826 135 D CB -0.010 40.907 40.800 0.195 0.000 1.179 135 D HN 0.309 nan 8.370 nan 0.000 0.508 136 c N 1.889 120.590 118.600 0.169 0.000 2.411 136 c HA 0.737 5.307 4.570 0.000 0.000 0.330 136 c C -0.685 173.438 174.090 0.055 0.000 1.224 136 c CA -0.684 55.766 56.329 0.201 0.000 1.770 136 c CB 0.160 42.664 42.510 -0.010 0.000 2.297 136 c HN 0.510 nan 8.230 nan 0.000 0.507 137 W N 0.975 122.343 121.300 0.114 0.000 2.936 137 W HA 0.662 5.322 4.660 0.000 0.000 0.338 137 W C -0.594 175.803 176.519 -0.202 0.000 1.121 137 W CA -0.636 56.698 57.345 -0.018 0.000 1.209 137 W CB 1.281 30.750 29.460 0.014 0.000 1.420 137 W HN 0.443 nan 8.180 nan 0.000 0.516 138 V N 3.397 123.301 119.914 -0.018 0.000 2.555 138 V HA 0.850 4.970 4.120 0.000 0.000 0.302 138 V C -0.418 175.569 176.094 -0.178 0.000 1.038 138 V CA -0.334 61.917 62.300 -0.080 0.000 0.887 138 V CB 1.494 33.332 31.823 0.025 0.000 0.991 138 V HN 0.613 nan 8.190 nan 0.000 0.434 139 T N 2.600 116.986 114.554 -0.281 0.000 2.901 139 T HA 0.998 5.348 4.350 0.000 0.000 0.293 139 T C -0.162 174.366 174.700 -0.286 0.000 1.084 139 T CA -0.273 61.577 62.100 -0.416 0.000 1.008 139 T CB 1.794 70.141 68.868 -0.869 0.000 1.170 139 T HN 1.772 nan 8.240 nan 0.000 0.509 140 G N -0.610 107.964 108.800 -0.377 0.000 2.336 140 G HA2 0.320 4.280 3.960 0.000 0.000 0.300 140 G HA3 0.320 4.280 3.960 0.000 0.000 0.300 140 G C -1.142 173.553 174.900 -0.341 0.000 1.375 140 G CA -0.847 44.080 45.100 -0.289 0.000 0.885 140 G HN 0.691 nan 8.290 nan 0.000 0.599 141 W N 1.151 122.396 121.300 -0.091 0.000 3.223 141 W HA 0.369 5.029 4.660 0.000 0.000 0.389 141 W C 1.221 177.674 176.519 -0.111 0.000 1.118 141 W CA -0.013 57.233 57.345 -0.166 0.000 1.902 141 W CB 0.701 29.929 29.460 -0.387 0.000 1.094 141 W HN 0.832 nan 8.180 nan 0.000 0.666 142 G N 0.216 109.107 108.800 0.152 0.000 2.631 142 G HA2 0.049 4.009 3.960 0.000 0.000 0.271 142 G HA3 0.049 4.009 3.960 0.000 0.000 0.271 142 G C -0.661 174.405 174.900 0.276 0.000 1.302 142 G CA -0.341 44.875 45.100 0.194 0.000 1.002 142 G HN -0.088 nan 8.290 nan 0.000 0.519 143 Y N -1.055 119.282 120.300 0.061 0.000 2.652 143 Y HA 0.117 4.667 4.550 0.000 0.000 0.344 143 Y C 1.930 177.851 175.900 0.035 0.000 1.254 143 Y CA -0.035 58.093 58.100 0.045 0.000 1.480 143 Y CB 0.607 39.094 38.460 0.046 0.000 1.345 143 Y HN 0.471 nan 8.280 nan 0.000 0.617 144 R N 0.411 121.008 120.500 0.161 0.000 2.334 144 R HA 0.131 4.471 4.340 0.000 0.000 0.212 144 R C -0.513 175.840 176.300 0.088 0.000 0.897 144 R CA 0.237 56.393 56.100 0.092 0.000 1.056 144 R CB 0.324 30.650 30.300 0.044 0.000 1.046 144 R HN 0.654 nan 8.270 nan 0.000 0.513 145 K N -1.673 118.801 120.400 0.123 0.000 2.578 145 K HA 0.097 4.417 4.320 0.000 0.000 0.269 145 K C -0.147 176.568 176.600 0.192 0.000 0.941 145 K CA -0.883 55.469 56.287 0.109 0.000 0.847 145 K CB 0.839 33.370 32.500 0.052 0.000 1.397 145 K HN -0.289 nan 8.250 nan 0.000 0.422 146 L N 0.653 121.971 121.223 0.160 0.000 2.085 146 L HA -0.144 4.196 4.340 0.000 0.000 0.218 146 L C 0.084 177.123 176.870 0.282 0.000 1.080 146 L CA 2.016 56.968 54.840 0.188 0.000 0.776 146 L CB -0.571 41.555 42.059 0.112 0.000 0.891 146 L HN 0.658 nan 8.230 nan 0.000 0.437 147 R N 0.407 121.008 120.500 0.169 0.000 2.310 147 R HA 0.414 4.754 4.340 0.000 0.000 0.316 147 R C -0.583 175.668 176.300 -0.082 0.000 1.004 147 R CA -0.261 55.900 56.100 0.101 0.000 0.900 147 R CB 0.861 31.194 30.300 0.055 0.000 1.152 147 R HN 0.217 nan 8.270 nan 0.000 0.513 148 D N 1.019 121.154 120.400 -0.443 0.000 4.113 148 D HA 0.369 5.009 4.640 0.000 0.000 0.322 148 D C -0.922 174.663 176.300 -1.191 0.000 1.576 148 D CA -0.105 53.491 54.000 -0.672 0.000 0.977 148 D CB 0.968 41.485 40.800 -0.471 0.000 1.429 148 D HN 0.306 nan 8.370 nan 0.000 0.645 152 Q N 3.059 122.933 119.800 0.124 0.000 2.259 152 Q HA 0.304 4.644 4.340 0.000 0.000 0.246 152 Q C 0.773 176.890 176.000 0.195 0.000 0.920 152 Q CA -0.259 55.619 55.803 0.125 0.000 0.895 152 Q CB 1.609 30.416 28.738 0.115 0.000 1.220 152 Q HN 0.637 nan 8.270 nan 0.000 0.439 153 N N 0.952 119.738 118.700 0.143 0.000 2.109 153 N HA -0.085 4.655 4.740 0.000 0.000 0.188 153 N C -0.332 175.354 175.510 0.292 0.000 1.034 153 N CA 1.101 54.244 53.050 0.154 0.000 0.846 153 N CB 0.322 38.857 38.487 0.081 0.000 1.010 153 N HN 0.401 nan 8.380 nan 0.000 0.425 154 T N 1.673 116.350 114.554 0.206 0.000 2.771 154 T HA 0.260 4.610 4.350 0.000 0.000 0.291 154 T C -0.248 174.452 174.700 -0.000 0.000 0.954 154 T CA -0.668 61.528 62.100 0.160 0.000 1.045 154 T CB 1.080 69.991 68.868 0.072 0.000 0.917 154 T HN 0.175 nan 8.240 nan 0.000 0.484 155 L N 4.587 125.689 121.223 -0.201 0.000 2.601 155 L HA 0.062 4.402 4.340 0.000 0.000 0.277 155 L C 0.232 176.883 176.870 -0.365 0.000 1.219 155 L CA 0.724 55.087 54.840 -0.795 0.000 0.915 155 L CB 0.108 41.667 42.059 -0.832 0.000 1.160 155 L HN 0.508 nan 8.230 nan 0.000 0.494 156 Q N 5.183 124.774 119.800 -0.348 0.000 2.214 156 Q HA 0.469 4.809 4.340 0.000 0.000 0.251 156 Q C -0.743 175.171 176.000 -0.144 0.000 0.936 156 Q CA -0.540 55.175 55.803 -0.147 0.000 0.894 156 Q CB 1.875 30.564 28.738 -0.081 0.000 1.252 156 Q HN 0.704 nan 8.270 nan 0.000 0.448 157 K N -1.180 119.227 120.400 0.011 0.000 2.469 157 K HA 0.896 5.216 4.320 0.000 0.000 0.254 157 K C -1.580 175.166 176.600 0.244 0.000 0.939 157 K CA -1.035 55.311 56.287 0.097 0.000 0.812 157 K CB 2.118 34.806 32.500 0.312 0.000 1.301 157 K HN 0.478 nan 8.250 nan 0.000 0.433 158 A N 2.133 125.106 122.820 0.254 0.000 2.459 158 A HA 0.395 4.715 4.320 0.000 0.000 0.296 158 A C -1.505 175.989 177.584 -0.150 0.000 1.039 158 A CA -0.882 51.220 52.037 0.108 0.000 0.698 158 A CB 1.585 20.616 19.000 0.052 0.000 1.261 158 A HN 0.763 nan 8.150 nan 0.000 0.405 159 K N 2.689 122.705 120.400 -0.641 0.000 2.297 159 K HA 0.649 4.969 4.320 0.000 0.000 0.286 159 K C -1.183 175.172 176.600 -0.408 0.000 1.053 159 K CA -0.030 55.575 56.287 -1.137 0.000 0.940 159 K CB 0.295 31.901 32.500 -1.491 0.000 1.019 159 K HN 0.629 nan 8.250 nan 0.000 0.475 160 I N 6.761 127.101 120.570 -0.383 0.000 2.569 160 I HA 0.319 4.489 4.170 0.000 0.000 0.290 160 I C -2.251 173.639 176.117 -0.379 0.000 1.088 160 I CA -2.485 58.603 61.300 -0.353 0.000 1.047 160 I CB 2.268 40.132 38.000 -0.226 0.000 1.237 160 I HN 0.603 nan 8.210 nan 0.000 0.421 161 P HA 0.223 nan 4.420 nan 0.000 0.279 161 P C -0.912 176.240 177.300 -0.247 0.000 1.239 161 P CA -0.494 62.416 63.100 -0.318 0.000 0.789 161 P CB 1.261 32.758 31.700 -0.338 0.000 0.933 162 L N 3.069 124.203 121.223 -0.148 0.000 2.436 162 L HA 0.252 4.592 4.340 0.000 0.000 0.265 162 L C 0.626 177.444 176.870 -0.086 0.000 1.168 162 L CA -0.223 54.553 54.840 -0.107 0.000 0.815 162 L CB 0.719 42.751 42.059 -0.045 0.000 1.109 162 L HN 0.274 nan 8.230 nan 0.000 0.462 163 V N -1.378 118.498 119.914 -0.062 0.000 2.769 163 V HA 0.758 4.878 4.120 0.000 0.000 0.312 163 V C 0.164 176.248 176.094 -0.016 0.000 1.061 163 V CA -0.759 61.516 62.300 -0.041 0.000 0.931 163 V CB 1.351 33.152 31.823 -0.036 0.000 1.010 163 V HN 0.889 nan 8.190 nan 0.000 0.433 164 T N 0.303 114.853 114.554 -0.008 0.000 2.855 164 T HA 0.055 4.405 4.350 0.000 0.000 0.314 164 T C 1.157 175.866 174.700 0.014 0.000 1.077 164 T CA 0.623 62.725 62.100 0.003 0.000 1.095 164 T CB 0.397 69.267 68.868 0.003 0.000 0.987 164 T HN 1.005 nan 8.240 nan 0.000 0.546 165 N N 0.933 119.647 118.700 0.023 0.000 2.166 165 N HA -0.213 4.527 4.740 0.000 0.000 0.186 165 N C 1.614 177.150 175.510 0.043 0.000 1.019 165 N CA 1.886 54.958 53.050 0.035 0.000 0.856 165 N CB -0.273 38.242 38.487 0.045 0.000 0.993 165 N HN 0.890 nan 8.380 nan 0.000 0.426 166 E N 0.108 120.328 120.200 0.033 0.000 2.077 166 E HA -0.217 4.133 4.350 0.000 0.000 0.193 166 E C 1.628 178.249 176.600 0.035 0.000 0.989 166 E CA 1.046 57.466 56.400 0.034 0.000 0.800 166 E CB -0.042 29.672 29.700 0.022 0.000 0.746 166 E HN 0.326 nan 8.360 nan 0.000 0.452 167 E N 0.388 120.604 120.200 0.026 0.000 2.072 167 E HA -0.170 4.180 4.350 0.000 0.000 0.191 167 E C 1.976 178.598 176.600 0.037 0.000 0.985 167 E CA 1.271 57.683 56.400 0.021 0.000 0.801 167 E CB -0.776 28.929 29.700 0.008 0.000 0.750 167 E HN 0.311 nan 8.360 nan 0.000 0.452 168 c N 0.337 118.968 118.600 0.052 0.000 2.446 168 c HA -0.073 4.497 4.570 0.000 0.000 0.277 168 c C 2.677 176.865 174.090 0.164 0.000 1.275 168 c CA 1.402 57.791 56.329 0.100 0.000 1.727 168 c CB -1.008 41.544 42.510 0.070 0.000 2.010 168 c HN 0.562 nan 8.230 nan 0.000 0.486 169 Q N 1.050 120.925 119.800 0.125 0.000 2.170 169 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 169 Q C 2.074 178.152 176.000 0.130 0.000 0.976 169 Q CA 1.889 57.781 55.803 0.148 0.000 0.858 169 Q CB -0.328 28.473 28.738 0.106 0.000 0.907 169 Q HN 0.663 nan 8.270 nan 0.000 0.433 170 K N -0.760 119.686 120.400 0.077 0.000 2.211 170 K HA -0.032 4.288 4.320 0.000 0.000 0.203 170 K C 1.672 178.275 176.600 0.006 0.000 1.050 170 K CA 0.846 57.158 56.287 0.041 0.000 0.945 170 K CB 0.174 32.686 32.500 0.020 0.000 0.732 170 K HN 0.065 nan 8.250 nan 0.000 0.451 171 R N -0.370 120.117 120.500 -0.021 0.000 2.276 171 R HA 0.098 4.438 4.340 0.000 0.000 0.196 171 R C -0.069 175.985 176.300 -0.410 0.000 0.961 171 R CA 0.549 56.526 56.100 -0.205 0.000 1.024 171 R CB 0.019 30.161 30.300 -0.262 0.000 0.940 171 R HN 0.175 nan 8.270 nan 0.000 0.480 172 Y N -1.029 119.316 120.300 0.074 0.000 2.442 172 Y HA 0.333 4.883 4.550 0.000 0.000 0.344 172 Y C 1.405 177.425 175.900 0.199 0.000 0.976 172 Y CA -0.592 57.605 58.100 0.161 0.000 1.040 172 Y CB 1.948 40.502 38.460 0.157 0.000 1.228 172 Y HN 0.139 nan 8.280 nan 0.000 0.451 173 G N 1.217 110.126 108.800 0.181 0.000 2.763 173 G HA2 -0.346 3.614 3.960 0.000 0.000 0.324 173 G HA3 -0.346 3.614 3.960 0.000 0.000 0.324 173 G C -0.040 174.806 174.900 -0.091 0.000 0.991 173 G CA 1.628 46.748 45.100 0.033 0.000 0.665 173 G HN 0.742 nan 8.290 nan 0.000 0.600 174 H N -1.930 117.233 119.070 0.154 0.000 2.797 174 H HA 0.659 5.215 4.556 0.000 0.000 0.362 174 H C -0.072 175.332 175.328 0.126 0.000 1.183 174 H CA -0.803 55.323 56.048 0.131 0.000 1.197 174 H CB 1.385 31.283 29.762 0.227 0.000 1.835 174 H HN 0.066 nan 8.280 nan 0.000 0.567 175 K N 1.989 122.529 120.400 0.234 0.000 2.389 175 K HA 0.272 4.592 4.320 0.000 0.000 0.261 175 K C -1.077 175.625 176.600 0.170 0.000 1.014 175 K CA -0.536 55.846 56.287 0.159 0.000 0.920 175 K CB 0.349 32.905 32.500 0.094 0.000 1.149 175 K HN 0.409 nan 8.250 nan 0.000 0.444 176 I N 5.287 125.954 120.570 0.161 0.000 2.294 176 I HA 0.024 4.194 4.170 0.000 0.000 0.295 176 I C 1.062 177.231 176.117 0.086 0.000 1.098 176 I CA -0.071 61.301 61.300 0.120 0.000 1.277 176 I CB -0.067 37.991 38.000 0.096 0.000 1.434 176 I HN 0.678 nan 8.210 nan 0.000 0.498 177 T N 2.969 117.557 114.554 0.057 0.000 2.824 177 T HA 0.185 4.535 4.350 0.000 0.000 0.277 177 T C 1.526 176.234 174.700 0.012 0.000 0.975 177 T CA -0.330 61.791 62.100 0.035 0.000 0.966 177 T CB 0.826 69.661 68.868 -0.055 0.000 1.054 177 T HN 0.668 nan 8.240 nan 0.000 0.533 178 H N -0.223 118.833 119.070 -0.023 0.000 2.563 178 H HA 0.185 4.741 4.556 0.000 0.000 0.272 178 H C 0.893 176.186 175.328 -0.058 0.000 1.005 178 H CA 0.383 56.411 56.048 -0.033 0.000 1.171 178 H CB -0.175 29.566 29.762 -0.036 0.000 1.351 178 H HN 0.634 nan 8.280 nan 0.000 0.602 179 K N 0.477 120.590 120.400 -0.479 0.000 2.417 179 K HA 0.245 4.565 4.320 0.000 0.000 0.196 179 K C 0.102 176.627 176.600 -0.126 0.000 1.023 179 K CA 0.058 56.110 56.287 -0.391 0.000 1.122 179 K CB 0.461 32.612 32.500 -0.581 0.000 0.850 179 K HN 0.284 nan 8.250 nan 0.000 0.521 180 M N 0.629 120.184 119.600 -0.075 0.000 2.644 180 M HA 0.492 4.972 4.480 0.000 0.000 0.304 180 M C -0.995 175.306 176.300 0.002 0.000 1.215 180 M CA -0.874 54.418 55.300 -0.012 0.000 0.871 180 M CB 2.617 35.215 32.600 -0.004 0.000 1.740 180 M HN -0.090 nan 8.290 nan 0.000 0.464 181 I N 0.531 121.112 120.570 0.018 0.000 2.656 181 I HA 0.566 4.736 4.170 0.000 0.000 0.292 181 I C -1.572 174.572 176.117 0.045 0.000 1.144 181 I CA -0.396 60.916 61.300 0.019 0.000 1.038 181 I CB 1.500 39.506 38.000 0.009 0.000 1.244 181 I HN 0.811 nan 8.210 nan 0.000 0.420 182 c N 5.407 124.016 118.600 0.015 0.000 2.470 182 c HA 1.017 5.587 4.570 0.000 0.000 0.341 182 c C 0.004 174.098 174.090 0.008 0.000 1.190 182 c CA -0.454 55.897 56.329 0.036 0.000 1.904 182 c CB 1.019 43.516 42.510 -0.022 0.000 2.354 182 c HN 0.859 nan 8.230 nan 0.000 0.509 183 A N 0.709 123.558 122.820 0.048 0.000 2.488 183 A HA 0.725 5.045 4.320 0.000 0.000 0.295 183 A C -1.818 175.743 177.584 -0.039 0.000 1.045 183 A CA -0.375 51.624 52.037 -0.062 0.000 0.703 183 A CB 0.579 19.463 19.000 -0.193 0.000 1.271 183 A HN 0.758 nan 8.150 nan 0.000 0.400 184 Y N 1.102 121.389 120.300 -0.022 0.000 2.342 184 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 184 Y C 1.663 177.550 175.900 -0.022 0.000 1.067 184 Y CA -0.318 57.767 58.100 -0.026 0.000 1.128 184 Y CB 1.728 40.170 38.460 -0.030 0.000 1.200 184 Y HN 0.935 nan 8.280 nan 0.000 0.464 185 R N 1.729 122.300 120.500 0.118 0.000 2.117 185 R HA -0.186 4.154 4.340 0.000 0.000 0.243 185 R C 1.438 177.772 176.300 0.057 0.000 1.143 185 R CA 2.190 58.325 56.100 0.058 0.000 0.968 185 R CB 0.071 30.395 30.300 0.039 0.000 0.863 185 R HN 0.834 nan 8.270 nan 0.000 0.444 186 E N 0.226 120.474 120.200 0.080 0.000 2.489 186 E HA 0.071 4.421 4.350 0.000 0.000 0.193 186 E C 0.374 176.997 176.600 0.038 0.000 1.057 186 E CA 0.637 57.060 56.400 0.039 0.000 0.866 186 E CB -0.036 29.671 29.700 0.011 0.000 0.916 186 E HN 0.419 nan 8.360 nan 0.000 0.500 187 G N 2.074 110.927 108.800 0.088 0.000 2.892 187 G HA2 -0.284 3.676 3.960 0.000 0.000 0.686 187 G HA3 -0.284 3.676 3.960 0.000 0.000 0.686 187 G C -0.712 174.213 174.900 0.041 0.000 1.244 187 G CA 0.061 45.210 45.100 0.081 0.000 0.947 187 G HN 0.292 nan 8.290 nan 0.000 0.584 188 K N 0.361 120.802 120.400 0.068 0.000 7.247 188 K HA -0.034 4.286 4.320 0.000 0.000 0.645 188 K C -0.241 176.441 176.600 0.137 0.000 2.569 188 K CA 1.797 58.148 56.287 0.108 0.000 1.924 188 K CB -0.106 32.495 32.500 0.168 0.000 1.930 188 K HN 1.293 nan 8.250 nan 0.000 0.292 189 D N -0.479 119.977 120.400 0.093 0.000 2.807 189 D HA 0.514 5.154 4.640 0.000 0.000 0.279 189 D C -1.615 174.726 176.300 0.069 0.000 1.247 189 D CA 0.233 54.285 54.000 0.086 0.000 0.749 189 D CB 0.949 41.790 40.800 0.070 0.000 1.264 189 D HN 0.520 nan 8.370 nan 0.000 0.421 190 A N 0.111 122.969 122.820 0.063 0.000 2.287 190 A HA 0.700 5.020 4.320 0.000 0.000 0.273 190 A C -0.043 177.552 177.584 0.019 0.000 1.091 190 A CA -0.130 51.931 52.037 0.041 0.000 0.817 190 A CB 0.644 19.656 19.000 0.020 0.000 1.069 190 A HN 0.687 nan 8.150 nan 0.000 0.492 191 c N -0.076 118.539 118.600 0.025 0.000 3.332 191 c HA 0.573 5.143 4.570 0.000 0.000 0.329 191 c C -0.025 174.033 174.090 -0.052 0.000 1.434 191 c CA -0.911 55.425 56.329 0.011 0.000 1.314 191 c CB 1.246 43.805 42.510 0.081 0.000 1.664 191 c HN 1.070 nan 8.230 nan 0.000 0.457 192 K N 0.960 121.238 120.400 -0.203 0.000 2.477 192 K HA 0.311 4.631 4.320 0.000 0.000 0.275 192 K C 1.067 177.488 176.600 -0.300 0.000 1.054 192 K CA 1.955 58.011 56.287 -0.385 0.000 1.135 192 K CB -0.327 31.671 32.500 -0.838 0.000 0.854 192 K HN 1.458 nan 8.250 nan 0.000 0.484 193 G N 3.664 112.434 108.800 -0.050 0.000 2.259 193 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 193 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 193 G C 0.463 175.544 174.900 0.301 0.000 1.001 193 G CA 0.192 45.399 45.100 0.179 0.000 0.627 193 G HN 0.740 nan 8.290 nan 0.000 0.501 194 D N 1.219 121.716 120.400 0.162 0.000 2.348 194 D HA 0.187 4.827 4.640 0.000 0.000 0.211 194 D C 1.350 177.736 176.300 0.144 0.000 0.998 194 D CA 0.725 54.821 54.000 0.159 0.000 0.873 194 D CB 0.118 40.969 40.800 0.085 0.000 0.925 194 D HN 0.370 nan 8.370 nan 0.000 0.524 195 S N -0.408 115.368 115.700 0.127 0.000 2.561 195 S HA 0.248 4.718 4.470 0.000 0.000 0.294 195 S C 1.601 176.237 174.600 0.060 0.000 1.294 195 S CA 0.848 59.118 58.200 0.117 0.000 1.055 195 S CB 0.856 64.166 63.200 0.182 0.000 0.819 195 S HN 0.481 nan 8.310 nan 0.000 0.503 196 G N 1.906 110.726 108.800 0.033 0.000 2.225 196 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 196 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 196 G C 0.563 175.517 174.900 0.090 0.000 0.988 196 G CA 0.263 45.372 45.100 0.015 0.000 0.625 196 G HN 1.128 nan 8.290 nan 0.000 0.527 197 G N -0.521 108.353 108.800 0.122 0.000 2.447 197 G HA2 0.628 4.588 3.960 0.000 0.000 0.269 197 G HA3 0.628 4.588 3.960 0.000 0.000 0.269 197 G C 0.290 175.271 174.900 0.135 0.000 1.455 197 G CA 1.220 46.401 45.100 0.136 0.000 1.061 197 G HN 1.551 nan 8.290 nan 0.000 0.545 202 V N 1.297 121.107 119.914 -0.173 0.000 3.202 202 V HA -0.256 3.864 4.120 0.000 0.000 0.258 202 V C 0.415 176.336 176.094 -0.289 0.000 1.750 202 V CA 1.343 63.533 62.300 -0.184 0.000 1.639 202 V CB 0.140 31.887 31.823 -0.126 0.000 0.838 202 V HN 0.713 nan 8.190 nan 0.000 0.434 203 W N 4.842 126.015 121.300 -0.212 0.000 2.272 203 W HA 0.553 5.213 4.660 0.000 0.000 0.318 203 W C 0.492 176.698 176.519 -0.522 0.000 1.255 203 W CA -0.009 57.188 57.345 -0.246 0.000 1.200 203 W CB 0.528 29.813 29.460 -0.292 0.000 1.170 203 W HN 0.661 nan 8.180 nan 0.000 0.549 210 V N 1.904 121.747 119.914 -0.118 0.000 2.407 210 V HA 0.464 4.584 4.120 0.000 0.000 0.245 210 V C 1.274 177.312 176.094 -0.094 0.000 1.041 210 V CA 1.595 63.788 62.300 -0.179 0.000 1.040 210 V CB -0.170 31.417 31.823 -0.394 0.000 0.671 210 V HN 0.800 nan 8.190 nan 0.000 0.455 211 G N -1.176 107.573 108.800 -0.085 0.000 2.694 211 G HA2 0.695 4.655 3.960 0.000 0.000 0.290 211 G HA3 0.695 4.655 3.960 0.000 0.000 0.290 211 G C -1.617 173.335 174.900 0.087 0.000 1.386 211 G CA -0.643 44.458 45.100 0.001 0.000 0.872 211 G HN 0.056 nan 8.290 nan 0.000 0.475 212 I N 0.924 121.596 120.570 0.169 0.000 2.418 212 I HA 0.243 4.413 4.170 0.000 0.000 0.287 212 I C 0.211 176.467 176.117 0.231 0.000 1.008 212 I CA -0.605 60.792 61.300 0.162 0.000 1.104 212 I CB 2.196 40.232 38.000 0.061 0.000 1.264 212 I HN 0.297 nan 8.210 nan 0.000 0.438 213 T N 3.999 118.696 114.554 0.239 0.000 2.778 213 T HA -0.029 4.321 4.350 0.000 0.000 0.282 213 T C 0.848 175.527 174.700 -0.034 0.000 0.983 213 T CA 0.476 62.580 62.100 0.007 0.000 1.193 213 T CB 0.696 69.602 68.868 0.064 0.000 0.938 213 T HN 0.763 nan 8.240 nan 0.000 0.523 214 S N 3.377 118.964 115.700 -0.188 0.000 2.979 214 S HA 0.416 4.886 4.470 0.000 0.000 0.243 214 S C -0.409 174.253 174.600 0.104 0.000 1.036 214 S CA -0.364 57.874 58.200 0.063 0.000 0.846 214 S CB 0.420 63.693 63.200 0.121 0.000 0.806 214 S HN 0.872 nan 8.310 nan 0.000 0.568 215 W N -0.379 120.740 121.300 -0.302 0.000 2.799 215 W HA 0.598 5.258 4.660 0.000 0.000 0.416 215 W C -0.599 175.740 176.519 -0.301 0.000 1.108 215 W CA -0.435 56.737 57.345 -0.288 0.000 1.169 215 W CB 0.248 29.537 29.460 -0.284 0.000 1.471 215 W HN 0.567 nan 8.180 nan 0.000 0.586 216 G N 0.439 109.254 108.800 0.025 0.000 2.338 216 G HA2 0.357 4.317 3.960 0.000 0.000 0.295 216 G HA3 0.357 4.317 3.960 0.000 0.000 0.295 216 G C -2.209 172.820 174.900 0.215 0.000 1.461 216 G CA -0.946 44.090 45.100 -0.106 0.000 0.817 216 G HN 0.511 nan 8.290 nan 0.000 0.556 217 E N 0.458 120.841 120.200 0.306 0.000 2.001 217 E HA 0.539 4.889 4.350 0.000 0.000 0.279 217 E C 0.990 177.669 176.600 0.132 0.000 1.045 217 E CA 1.424 57.978 56.400 0.256 0.000 0.833 217 E CB 0.183 30.042 29.700 0.266 0.000 1.077 217 E HN 2.005 nan 8.360 nan 0.000 0.397 218 G N 3.002 111.864 108.800 0.105 0.000 2.562 218 G HA2 -0.248 3.712 3.960 0.000 0.000 0.250 218 G HA3 -0.248 3.712 3.960 0.000 0.000 0.250 218 G C -0.606 174.330 174.900 0.059 0.000 1.269 218 G CA -0.284 44.860 45.100 0.073 0.000 0.919 218 G HN 0.775 nan 8.290 nan 0.000 0.574 219 c N -0.196 118.437 118.600 0.055 0.000 2.481 219 c HA 0.824 5.394 4.570 0.000 0.000 0.324 219 c C 1.114 175.233 174.090 0.048 0.000 1.170 219 c CA 0.899 57.257 56.329 0.049 0.000 1.361 219 c CB 0.395 42.943 42.510 0.063 0.000 1.977 219 c HN 2.685 nan 8.230 nan 0.000 0.459 220 A N 2.699 125.546 122.820 0.046 0.000 2.816 220 A HA -0.217 4.103 4.320 0.000 0.000 0.270 220 A C 0.372 177.980 177.584 0.040 0.000 1.413 220 A CA 1.156 53.223 52.037 0.051 0.000 0.866 220 A CB -1.945 17.085 19.000 0.050 0.000 1.032 220 A HN 0.901 nan 8.150 nan 0.000 0.642 221 Q N -0.548 119.271 119.800 0.031 0.000 2.368 221 Q HA 0.376 4.716 4.340 0.000 0.000 0.237 221 Q C 0.494 176.500 176.000 0.009 0.000 0.987 221 Q CA -0.548 55.265 55.803 0.017 0.000 0.896 221 Q CB 0.622 29.367 28.738 0.011 0.000 1.241 221 Q HN 0.616 nan 8.270 nan 0.000 0.485 222 R N 1.465 121.967 120.500 0.002 0.000 2.570 222 R HA -0.062 4.278 4.340 0.000 0.000 0.277 222 R C -0.121 176.165 176.300 -0.024 0.000 1.039 222 R CA 0.305 56.405 56.100 -0.001 0.000 1.065 222 R CB 0.134 30.432 30.300 -0.004 0.000 0.964 222 R HN 0.690 nan 8.270 nan 0.000 0.428 223 E N 1.306 121.492 120.200 -0.024 0.000 2.440 223 E HA -0.259 4.091 4.350 0.000 0.000 0.246 223 E C -0.603 175.920 176.600 -0.129 0.000 1.165 223 E CA 0.555 56.919 56.400 -0.059 0.000 0.726 223 E CB -0.574 29.089 29.700 -0.062 0.000 1.271 223 E HN 0.432 nan 8.360 nan 0.000 0.397 224 R N -0.512 119.930 120.500 -0.097 0.000 2.718 224 R HA 0.258 4.598 4.340 0.000 0.000 0.266 224 R C -2.751 173.553 176.300 0.008 0.000 1.776 224 R CA -1.841 54.172 56.100 -0.145 0.000 1.567 224 R CB 0.882 31.123 30.300 -0.099 0.000 1.336 224 R HN 0.000 nan 8.270 nan 0.000 0.619 225 P HA 0.031 nan 4.420 nan 0.000 0.269 225 P C 0.562 177.876 177.300 0.024 0.000 1.209 225 P CA 0.116 63.252 63.100 0.059 0.000 0.776 225 P CB 0.756 32.489 31.700 0.056 0.000 0.876 226 G N 1.296 110.086 108.800 -0.017 0.000 2.483 226 G HA2 0.388 4.348 3.960 0.000 0.000 0.248 226 G HA3 0.388 4.348 3.960 0.000 0.000 0.248 226 G C -0.721 173.956 174.900 -0.371 0.000 1.248 226 G CA -0.281 44.694 45.100 -0.207 0.000 0.838 226 G HN 0.356 nan 8.290 nan 0.000 0.566 227 V N 2.141 121.541 119.914 -0.856 0.000 2.417 227 V HA 0.469 4.589 4.120 0.000 0.000 0.291 227 V C -0.901 174.700 176.094 -0.820 0.000 1.024 227 V CA -0.599 61.163 62.300 -0.896 0.000 0.861 227 V CB 0.763 31.520 31.823 -1.778 0.000 0.985 227 V HN 0.626 nan 8.190 nan 0.000 0.436 228 Y N 0.773 120.909 120.300 -0.274 0.000 2.570 228 Y HA 0.516 5.066 4.550 0.000 0.000 0.345 228 Y C 0.749 176.602 175.900 -0.078 0.000 1.014 228 Y CA -1.047 56.971 58.100 -0.136 0.000 1.063 228 Y CB 1.656 40.054 38.460 -0.103 0.000 1.272 228 Y HN 0.487 nan 8.280 nan 0.000 0.477 229 T N 1.810 116.431 114.554 0.111 0.000 2.834 229 T HA 0.014 4.364 4.350 0.000 0.000 0.298 229 T C 0.118 174.877 174.700 0.098 0.000 0.966 229 T CA -0.358 61.777 62.100 0.058 0.000 1.141 229 T CB -0.146 68.694 68.868 -0.047 0.000 0.905 229 T HN 0.392 nan 8.240 nan 0.000 0.535 230 N N 3.764 122.532 118.700 0.113 0.000 2.549 230 N HA 0.051 4.791 4.740 0.000 0.000 0.267 230 N C 1.219 176.831 175.510 0.170 0.000 1.182 230 N CA -0.251 52.854 53.050 0.093 0.000 1.019 230 N CB -0.056 38.452 38.487 0.035 0.000 1.380 230 N HN 0.344 nan 8.380 nan 0.000 0.505 231 V N 3.183 123.184 119.914 0.146 0.000 2.317 231 V HA -0.258 3.862 4.120 0.000 0.000 0.251 231 V C 2.275 178.479 176.094 0.183 0.000 1.065 231 V CA 1.684 64.098 62.300 0.191 0.000 1.049 231 V CB -0.614 31.271 31.823 0.103 0.000 0.651 231 V HN 0.559 nan 8.190 nan 0.000 0.450 232 V N -0.056 119.916 119.914 0.097 0.000 2.546 232 V HA -0.225 3.895 4.120 0.000 0.000 0.254 232 V C 2.410 178.523 176.094 0.031 0.000 1.076 232 V CA 2.021 64.361 62.300 0.066 0.000 1.087 232 V CB -0.427 31.423 31.823 0.046 0.000 0.674 232 V HN 0.600 nan 8.190 nan 0.000 0.470 233 E N -0.997 119.181 120.200 -0.037 0.000 2.511 233 E HA -0.068 4.282 4.350 0.000 0.000 0.196 233 E C 0.721 177.048 176.600 -0.454 0.000 1.066 233 E CA 0.683 56.927 56.400 -0.261 0.000 0.871 233 E CB 0.031 29.459 29.700 -0.454 0.000 0.863 233 E HN 0.867 nan 8.360 nan 0.000 0.520 234 Y N -1.031 119.314 120.300 0.074 0.000 2.641 234 Y HA 0.026 4.576 4.550 0.000 0.000 0.248 234 Y C 1.818 177.854 175.900 0.228 0.000 1.170 234 Y CA -0.255 57.950 58.100 0.174 0.000 1.201 234 Y CB 0.187 38.731 38.460 0.141 0.000 1.232 234 Y HN -0.110 nan 8.280 nan 0.000 0.537 235 V N -2.802 117.244 119.914 0.221 0.000 2.407 235 V HA -0.197 3.923 4.120 0.000 0.000 0.248 235 V C 1.656 177.833 176.094 0.139 0.000 1.055 235 V CA 2.138 64.534 62.300 0.160 0.000 1.049 235 V CB -0.091 31.789 31.823 0.094 0.000 0.662 235 V HN 0.168 nan 8.190 nan 0.000 0.455 236 D N -0.609 119.879 120.400 0.146 0.000 2.117 236 D HA -0.158 4.482 4.640 0.000 0.000 0.198 236 D C 1.648 178.043 176.300 0.159 0.000 0.982 236 D CA 1.749 55.820 54.000 0.118 0.000 0.828 236 D CB -0.352 40.514 40.800 0.109 0.000 0.967 236 D HN 0.736 nan 8.370 nan 0.000 0.464 237 W N 1.733 123.086 121.300 0.087 0.000 2.355 237 W HA -0.110 4.550 4.660 0.000 0.000 0.309 237 W C 2.106 178.638 176.519 0.022 0.000 1.206 237 W CA 1.193 58.596 57.345 0.097 0.000 1.284 237 W CB -0.442 29.182 29.460 0.274 0.000 1.145 237 W HN -0.142 nan 8.180 nan 0.000 0.502 238 I N 0.299 120.975 120.570 0.176 0.000 2.208 238 I HA -0.318 3.852 4.170 0.000 0.000 0.245 238 I C 2.409 178.340 176.117 -0.311 0.000 1.097 238 I CA 1.400 62.617 61.300 -0.138 0.000 1.363 238 I CB -0.968 37.071 38.000 0.065 0.000 1.051 238 I HN 0.095 nan 8.210 nan 0.000 0.413 239 L N 1.023 122.149 121.223 -0.162 0.000 2.017 239 L HA -0.243 4.097 4.340 0.000 0.000 0.208 239 L C 2.499 179.229 176.870 -0.232 0.000 1.073 239 L CA 1.984 56.720 54.840 -0.174 0.000 0.745 239 L CB -0.779 41.234 42.059 -0.078 0.000 0.894 239 L HN 0.271 nan 8.230 nan 0.000 0.432 240 E N -0.709 119.356 120.200 -0.224 0.000 2.058 240 E HA -0.252 4.098 4.350 0.000 0.000 0.194 240 E C 1.839 178.232 176.600 -0.344 0.000 0.997 240 E CA 1.262 57.522 56.400 -0.234 0.000 0.801 240 E CB 0.049 29.635 29.700 -0.190 0.000 0.746 240 E HN 0.360 nan 8.360 nan 0.000 0.450 241 K N -0.154 119.901 120.400 -0.576 0.000 2.217 241 K HA -0.050 4.270 4.320 0.000 0.000 0.202 241 K C 2.189 178.422 176.600 -0.611 0.000 1.051 241 K CA 1.540 57.446 56.287 -0.635 0.000 0.952 241 K CB -0.252 31.621 32.500 -1.045 0.000 0.736 241 K HN 0.362 nan 8.250 nan 0.000 0.453 242 T N -2.326 111.784 114.554 -0.740 0.000 3.065 242 T HA 0.087 4.437 4.350 0.000 0.000 0.252 242 T C 0.883 175.375 174.700 -0.347 0.000 1.099 242 T CA -0.069 61.445 62.100 -0.975 0.000 1.063 242 T CB 0.215 68.298 68.868 -1.309 0.000 0.948 242 T HN -0.001 nan 8.240 nan 0.000 0.506 243 Q N 1.656 121.315 119.800 -0.235 0.000 2.361 243 Q HA 0.620 4.960 4.340 0.000 0.000 0.250 243 Q C 0.327 176.304 176.000 -0.038 0.000 1.023 243 Q CA -0.669 55.077 55.803 -0.095 0.000 0.915 243 Q CB 1.181 29.863 28.738 -0.093 0.000 1.238 243 Q HN 0.605 nan 8.270 nan 0.000 0.451 244 A N 0.000 122.837 122.820 0.029 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.062 52.037 0.041 0.000 0.836 244 A CB 0.000 19.037 19.000 0.061 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486