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 3ksn_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAASDLKSRL DKVSSFHASF TQKVTDXXXX XVQEGQGDLW VKRPNLFNWH DATA SEQUENCE MTQPDESILV SDGKTLWFYN PFVEQATATW LKDATGNTPF MLIARNQSSD DATA SEQUENCE WQQYNIKQNG DDFVLTPKAS NGNLKQFTIN VGRDGTIHQF SAVEQDDQRS DATA SEQUENCE SYQLKSQQNG AVDAAKFTFT PPQGVTVDDQ RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.335 176.300 0.059 0.000 2.045 1 D CA 0.000 54.025 54.000 0.042 0.000 0.868 1 D CB 0.000 40.827 40.800 0.045 0.000 0.688 2 A N 0.058 122.922 122.820 0.074 0.000 1.930 2 A HA 0.281 4.589 4.320 -0.021 0.000 0.217 2 A C 2.155 179.805 177.584 0.109 0.000 1.175 2 A CA 3.022 55.144 52.037 0.141 0.000 0.627 2 A CB -1.161 17.925 19.000 0.144 0.000 0.815 2 A HN 0.871 nan 8.150 nan 0.000 0.443 3 A N 0.338 123.187 122.820 0.048 0.000 1.898 3 A HA -0.063 4.244 4.320 -0.021 0.000 0.216 3 A C 2.508 180.060 177.584 -0.053 0.000 1.181 3 A CA 2.182 54.204 52.037 -0.025 0.000 0.620 3 A CB -0.897 18.152 19.000 0.082 0.000 0.819 3 A HN 0.968 nan 8.150 nan 0.000 0.442 4 S N -0.252 115.457 115.700 0.014 0.000 2.402 4 S HA -0.171 4.287 4.470 -0.021 0.000 0.229 4 S C 1.585 176.180 174.600 -0.009 0.000 1.021 4 S CA 1.567 59.778 58.200 0.019 0.000 0.974 4 S CB -0.450 62.772 63.200 0.037 0.000 0.800 4 S HN 0.530 nan 8.310 nan 0.000 0.484 5 D N 1.121 121.525 120.400 0.007 0.000 2.097 5 D HA -0.041 4.586 4.640 -0.021 0.000 0.197 5 D C 1.879 178.131 176.300 -0.079 0.000 0.984 5 D CA 0.948 54.966 54.000 0.031 0.000 0.826 5 D CB -0.352 40.530 40.800 0.135 0.000 0.973 5 D HN 0.318 nan 8.370 nan 0.000 0.460 6 L N 1.200 122.252 121.223 -0.286 0.000 2.012 6 L HA -0.136 4.192 4.340 -0.021 0.000 0.210 6 L C 2.073 178.642 176.870 -0.502 0.000 1.073 6 L CA 1.963 56.345 54.840 -0.764 0.000 0.748 6 L CB -0.770 40.531 42.059 -1.263 0.000 0.891 6 L HN -0.039 nan 8.230 nan 0.000 0.431 7 K N -0.769 119.430 120.400 -0.335 0.000 2.097 7 K HA -0.186 4.122 4.320 -0.021 0.000 0.206 7 K C 2.217 178.808 176.600 -0.015 0.000 1.049 7 K CA 1.614 57.870 56.287 -0.051 0.000 0.933 7 K CB -0.259 32.316 32.500 0.125 0.000 0.717 7 K HN 0.619 nan 8.250 nan 0.000 0.442 8 S N 0.381 116.061 115.700 -0.033 0.000 2.383 8 S HA -0.137 4.320 4.470 -0.021 0.000 0.227 8 S C 1.952 176.545 174.600 -0.012 0.000 1.026 8 S CA 0.763 58.961 58.200 -0.003 0.000 0.981 8 S CB -0.307 62.897 63.200 0.007 0.000 0.818 8 S HN 0.370 nan 8.310 nan 0.000 0.472 9 R N 0.733 121.202 120.500 -0.050 0.000 2.075 9 R HA 0.162 4.490 4.340 -0.021 0.000 0.232 9 R C 2.366 178.642 176.300 -0.039 0.000 1.126 9 R CA 1.532 57.606 56.100 -0.044 0.000 0.963 9 R CB -0.603 29.655 30.300 -0.069 0.000 0.858 9 R HN 0.414 nan 8.270 nan 0.000 0.435 10 L N 0.469 121.663 121.223 -0.048 0.000 2.217 10 L HA -0.112 4.215 4.340 -0.021 0.000 0.211 10 L C 1.358 178.265 176.870 0.062 0.000 1.107 10 L CA 0.805 55.652 54.840 0.012 0.000 0.783 10 L CB -0.206 41.881 42.059 0.046 0.000 0.919 10 L HN 0.096 nan 8.230 nan 0.000 0.442 11 D N 0.070 120.502 120.400 0.053 0.000 2.347 11 D HA -0.136 4.492 4.640 -0.021 0.000 0.215 11 D C 2.002 178.337 176.300 0.057 0.000 0.976 11 D CA 0.600 54.638 54.000 0.063 0.000 0.884 11 D CB 0.196 41.029 40.800 0.056 0.000 0.915 11 D HN 0.160 nan 8.370 nan 0.000 0.526 12 K N 0.336 120.761 120.400 0.043 0.000 2.209 12 K HA -0.060 4.248 4.320 -0.021 0.000 0.204 12 K C 0.056 176.691 176.600 0.058 0.000 1.048 12 K CA 0.743 57.054 56.287 0.040 0.000 0.940 12 K CB 0.278 32.791 32.500 0.022 0.000 0.729 12 K HN -0.133 nan 8.250 nan 0.000 0.451 13 V N 2.176 122.140 119.914 0.083 0.000 2.349 13 V HA 0.122 4.229 4.120 -0.021 0.000 0.284 13 V C 0.643 176.853 176.094 0.193 0.000 1.014 13 V CA -0.130 62.252 62.300 0.136 0.000 0.826 13 V CB 1.264 33.169 31.823 0.137 0.000 1.009 13 V HN 0.365 nan 8.190 nan 0.000 0.431 14 S N 2.702 118.497 115.700 0.158 0.000 2.436 14 S HA 0.123 4.581 4.470 -0.021 0.000 0.228 14 S C 0.718 175.410 174.600 0.153 0.000 1.014 14 S CA 0.166 58.447 58.200 0.135 0.000 0.950 14 S CB 0.184 63.440 63.200 0.093 0.000 0.784 14 S HN 0.572 nan 8.310 nan 0.000 0.504 15 S N 0.775 116.600 115.700 0.208 0.000 2.546 15 S HA 0.745 5.203 4.470 -0.021 0.000 0.272 15 S C -1.144 173.656 174.600 0.332 0.000 1.140 15 S CA -0.880 57.446 58.200 0.210 0.000 0.920 15 S CB 1.718 65.033 63.200 0.191 0.000 1.083 15 S HN 0.599 nan 8.310 nan 0.000 0.476 16 F N -0.193 119.908 119.950 0.251 0.000 2.713 16 F HA 0.597 5.113 4.527 -0.019 0.000 0.311 16 F C -1.271 174.703 175.800 0.289 0.000 1.141 16 F CA -0.873 57.261 58.000 0.223 0.000 0.939 16 F CB 1.129 40.216 39.000 0.144 0.000 1.325 16 F HN 0.681 nan 8.300 nan 0.000 0.453 17 H N 1.448 120.714 119.070 0.327 0.000 2.658 17 H HA 0.835 5.379 4.556 -0.019 0.000 0.337 17 H C -1.901 173.497 175.328 0.116 0.000 1.009 17 H CA -0.894 55.153 56.048 -0.002 0.000 1.231 17 H CB 1.589 31.260 29.762 -0.152 0.000 1.508 17 H HN 1.162 nan 8.280 nan 0.000 0.517 18 A N 3.865 126.708 122.820 0.040 0.000 2.398 18 A HA 0.412 4.720 4.320 -0.021 0.000 0.301 18 A C -0.740 176.698 177.584 -0.242 0.000 1.041 18 A CA -0.623 51.317 52.037 -0.162 0.000 0.711 18 A CB 1.430 20.481 19.000 0.085 0.000 1.240 18 A HN 0.717 nan 8.150 nan 0.000 0.420 19 S N 0.953 116.390 115.700 -0.438 0.000 2.541 19 S HA 0.888 5.345 4.470 -0.021 0.000 0.283 19 S C -0.746 173.663 174.600 -0.318 0.000 1.196 19 S CA -0.369 57.714 58.200 -0.195 0.000 1.062 19 S CB 0.608 63.709 63.200 -0.165 0.000 1.009 19 S HN 0.460 nan 8.310 nan 0.000 0.502 20 F N 0.385 120.508 119.950 0.288 0.000 2.578 20 F HA 0.490 5.000 4.527 -0.028 0.000 0.311 20 F C 0.617 176.590 175.800 0.288 0.000 1.094 20 F CA -0.712 57.473 58.000 0.308 0.000 0.923 20 F CB 2.464 41.735 39.000 0.452 0.000 1.230 20 F HN 0.770 nan 8.300 nan 0.000 0.450 21 T N -0.208 114.556 114.554 0.350 0.000 2.889 21 T HA 0.369 4.707 4.350 -0.021 0.000 0.291 21 T C -0.653 174.141 174.700 0.157 0.000 0.995 21 T CA -0.724 61.508 62.100 0.218 0.000 1.092 21 T CB 1.707 70.638 68.868 0.105 0.000 0.954 21 T HN 0.679 nan 8.240 nan 0.000 0.506 22 Q N 1.473 121.324 119.800 0.085 0.000 2.337 22 Q HA 0.430 4.758 4.340 -0.021 0.000 0.266 22 Q C -1.353 174.554 176.000 -0.156 0.000 1.023 22 Q CA -0.848 54.849 55.803 -0.177 0.000 0.829 22 Q CB 1.187 29.926 28.738 0.002 0.000 1.306 22 Q HN 0.698 nan 8.270 nan 0.000 0.449 23 K N 2.722 122.962 120.400 -0.267 0.000 2.507 23 K HA 0.455 4.763 4.320 -0.021 0.000 0.252 23 K C -1.345 175.155 176.600 -0.167 0.000 0.943 23 K CA -0.645 55.549 56.287 -0.155 0.000 0.808 23 K CB 2.269 34.696 32.500 -0.120 0.000 1.142 23 K HN 0.354 nan 8.250 nan 0.000 0.426 24 V N 2.356 122.218 119.914 -0.087 0.000 2.547 24 V HA 0.536 4.643 4.120 -0.021 0.000 0.299 24 V C 0.016 176.093 176.094 -0.028 0.000 1.040 24 V CA -0.383 61.886 62.300 -0.052 0.000 0.913 24 V CB 1.621 33.444 31.823 0.000 0.000 0.992 24 V HN 1.007 nan 8.190 nan 0.000 0.449 25 T N 0.629 115.170 114.554 -0.021 0.000 2.731 25 T HA 0.743 5.081 4.350 -0.021 0.000 0.300 25 T C -1.316 173.383 174.700 -0.002 0.000 1.283 25 T CA -0.699 61.393 62.100 -0.013 0.000 1.005 25 T CB 2.552 71.405 68.868 -0.025 0.000 1.420 25 T HN 0.698 nan 8.240 nan 0.000 0.503 33 Q N 2.319 122.127 119.800 0.015 0.000 2.215 33 Q HA 0.865 5.193 4.340 -0.021 0.000 0.256 33 Q C -0.816 175.189 176.000 0.008 0.000 0.972 33 Q CA -0.583 55.231 55.803 0.019 0.000 0.889 33 Q CB 2.964 31.726 28.738 0.040 0.000 1.281 33 Q HN 0.833 nan 8.270 nan 0.000 0.456 34 E N 0.164 120.372 120.200 0.014 0.000 2.216 34 E HA 0.602 4.940 4.350 -0.021 0.000 0.260 34 E C -1.364 175.256 176.600 0.035 0.000 0.880 34 E CA -0.366 56.041 56.400 0.011 0.000 0.765 34 E CB 1.736 31.439 29.700 0.004 0.000 1.174 34 E HN 0.797 nan 8.360 nan 0.000 0.417 35 G N 2.529 111.364 108.800 0.059 0.000 2.949 35 G HA2 0.645 4.593 3.960 -0.021 0.000 0.285 35 G HA3 0.645 4.593 3.960 -0.021 0.000 0.285 35 G C -1.355 173.631 174.900 0.143 0.000 1.395 35 G CA -0.673 44.488 45.100 0.101 0.000 0.901 35 G HN 0.442 nan 8.290 nan 0.000 0.519 36 Q N -1.548 118.348 119.800 0.160 0.000 2.377 36 Q HA 0.679 5.007 4.340 -0.021 0.000 0.279 36 Q C -0.593 175.488 176.000 0.134 0.000 1.049 36 Q CA -1.015 54.899 55.803 0.186 0.000 0.825 36 Q CB 2.744 31.542 28.738 0.101 0.000 1.401 36 Q HN 1.053 nan 8.270 nan 0.000 0.404 37 G N 0.490 109.393 108.800 0.172 0.000 2.660 37 G HA2 0.495 4.442 3.960 -0.021 0.000 0.290 37 G HA3 0.495 4.442 3.960 -0.021 0.000 0.290 37 G C -1.833 173.047 174.900 -0.034 0.000 1.432 37 G CA -0.546 44.404 45.100 -0.250 0.000 0.807 37 G HN 0.465 nan 8.290 nan 0.000 0.485 38 D N -0.007 120.287 120.400 -0.176 0.000 2.256 38 D HA 0.463 5.091 4.640 -0.021 0.000 0.246 38 D C -1.019 175.392 176.300 0.185 0.000 1.042 38 D CA -0.280 53.696 54.000 -0.040 0.000 0.841 38 D CB 2.898 43.510 40.800 -0.313 0.000 1.223 38 D HN 0.212 nan 8.370 nan 0.000 0.470 39 L N 3.158 124.602 121.223 0.367 0.000 2.325 39 L HA 0.440 4.768 4.340 -0.021 0.000 0.281 39 L C -1.440 175.586 176.870 0.260 0.000 1.004 39 L CA -0.591 54.616 54.840 0.611 0.000 0.823 39 L CB 1.133 43.721 42.059 0.882 0.000 1.236 39 L HN 0.324 nan 8.230 nan 0.000 0.415 40 W N 5.757 127.283 121.300 0.377 0.000 2.632 40 W HA 0.700 5.350 4.660 -0.016 0.000 0.328 40 W C -1.139 175.534 176.519 0.256 0.000 1.044 40 W CA -0.816 56.662 57.345 0.221 0.000 1.225 40 W CB 2.161 31.676 29.460 0.091 0.000 1.396 40 W HN 0.194 nan 8.180 nan 0.000 0.499 41 V N 2.888 122.870 119.914 0.114 0.000 2.709 41 V HA 0.391 4.499 4.120 -0.021 0.000 0.308 41 V C -0.500 175.582 176.094 -0.020 0.000 1.062 41 V CA -1.097 61.174 62.300 -0.047 0.000 0.901 41 V CB 2.353 33.864 31.823 -0.520 0.000 1.003 41 V HN 0.430 nan 8.190 nan 0.000 0.425 42 K N 4.324 124.570 120.400 -0.257 0.000 2.545 42 K HA 0.572 4.880 4.320 -0.021 0.000 0.252 42 K C -0.475 176.011 176.600 -0.191 0.000 0.948 42 K CA -0.732 55.419 56.287 -0.227 0.000 0.827 42 K CB 1.423 33.696 32.500 -0.379 0.000 1.128 42 K HN 0.667 nan 8.250 nan 0.000 0.429 43 R N 3.722 124.188 120.500 -0.057 0.000 2.490 43 R HA 0.250 4.577 4.340 -0.021 0.000 0.280 43 R C -2.031 174.244 176.300 -0.042 0.000 1.077 43 R CA -1.406 54.675 56.100 -0.031 0.000 1.065 43 R CB 0.286 30.600 30.300 0.024 0.000 1.003 43 R HN 0.481 nan 8.270 nan 0.000 0.470 44 P HA 0.278 nan 4.420 nan 0.000 0.287 44 P C -0.724 176.544 177.300 -0.053 0.000 1.279 44 P CA -0.549 62.529 63.100 -0.037 0.000 0.867 44 P CB 1.054 32.739 31.700 -0.026 0.000 1.127 45 N N -1.965 116.721 118.700 -0.024 0.000 2.951 45 N HA -0.141 4.586 4.740 -0.021 0.000 0.213 45 N C -0.438 175.095 175.510 0.038 0.000 0.877 45 N CA 1.058 54.120 53.050 0.020 0.000 1.042 45 N CB -1.760 36.730 38.487 0.005 0.000 1.005 45 N HN 0.279 nan 8.380 nan 0.000 0.604 46 L N 1.335 122.484 121.223 -0.124 0.000 2.276 46 L HA 0.615 4.942 4.340 -0.021 0.000 0.286 46 L C 0.155 176.926 176.870 -0.165 0.000 1.061 46 L CA -0.226 54.411 54.840 -0.338 0.000 0.807 46 L CB 0.193 41.702 42.059 -0.917 0.000 1.177 46 L HN 0.228 nan 8.230 nan 0.000 0.429 47 F N 1.292 121.267 119.950 0.042 0.000 2.713 47 F HA 0.661 5.177 4.527 -0.019 0.000 0.311 47 F C -1.120 174.985 175.800 0.508 0.000 1.141 47 F CA -0.992 57.216 58.000 0.347 0.000 0.939 47 F CB 1.879 41.002 39.000 0.205 0.000 1.325 47 F HN 0.347 nan 8.300 nan 0.000 0.453 48 N N 2.076 121.177 118.700 0.668 0.000 2.500 48 N HA 0.132 4.860 4.740 -0.021 0.000 0.291 48 N C -2.400 173.558 175.510 0.746 0.000 1.092 48 N CA -0.321 52.997 53.050 0.447 0.000 0.890 48 N CB 1.959 40.557 38.487 0.186 0.000 1.466 48 N HN 0.971 nan 8.380 nan 0.000 0.507 49 W N 5.863 127.382 121.300 0.366 0.000 2.294 49 W HA 0.286 4.932 4.660 -0.023 0.000 0.314 49 W C -1.318 175.358 176.519 0.261 0.000 1.044 49 W CA -0.625 56.832 57.345 0.187 0.000 1.284 49 W CB 0.498 29.700 29.460 -0.431 0.000 1.231 49 W HN 0.642 nan 8.180 nan 0.000 0.419 50 H N 6.820 125.707 119.070 -0.306 0.000 2.718 50 H HA 0.305 4.848 4.556 -0.021 0.000 0.295 50 H C -0.085 174.902 175.328 -0.567 0.000 1.051 50 H CA -0.669 55.221 56.048 -0.264 0.000 1.260 50 H CB 0.770 30.617 29.762 0.143 0.000 1.403 50 H HN 0.262 nan 8.280 nan 0.000 0.488 51 M N 3.771 123.191 119.600 -0.299 0.000 2.211 51 M HA 0.083 4.551 4.480 -0.021 0.000 0.356 51 M C 0.917 177.232 176.300 0.024 0.000 1.216 51 M CA 0.033 55.200 55.300 -0.221 0.000 1.134 51 M CB 1.582 34.138 32.600 -0.074 0.000 1.564 51 M HN 0.726 nan 8.290 nan 0.000 0.463 52 T N -0.554 113.982 114.554 -0.031 0.000 3.056 52 T HA 0.184 4.522 4.350 -0.021 0.000 0.241 52 T C 0.565 175.260 174.700 -0.007 0.000 1.006 52 T CA 0.140 62.229 62.100 -0.019 0.000 1.115 52 T CB 0.388 69.218 68.868 -0.064 0.000 0.939 52 T HN 0.590 nan 8.240 nan 0.000 0.462 53 Q N 0.635 120.439 119.800 0.007 0.000 2.413 53 Q HA 0.494 4.822 4.340 -0.021 0.000 0.276 53 Q C -2.297 173.727 176.000 0.039 0.000 1.099 53 Q CA -2.319 53.490 55.803 0.009 0.000 0.814 53 Q CB 3.013 31.755 28.738 0.008 0.000 1.379 53 Q HN -0.077 nan 8.270 nan 0.000 0.436 54 P HA -0.068 nan 4.420 nan 0.000 0.212 54 P C -0.400 176.863 177.300 -0.062 0.000 1.180 54 P CA 0.954 64.044 63.100 -0.018 0.000 0.902 54 P CB 0.308 31.998 31.700 -0.015 0.000 0.778 55 D N -0.909 119.448 120.400 -0.071 0.000 2.340 55 D HA 0.151 4.779 4.640 -0.021 0.000 0.251 55 D C -0.284 175.987 176.300 -0.048 0.000 1.080 55 D CA -0.350 53.569 54.000 -0.134 0.000 0.971 55 D CB 0.916 41.590 40.800 -0.210 0.000 1.137 55 D HN -0.046 nan 8.370 nan 0.000 0.475 56 E N -0.130 120.033 120.200 -0.062 0.000 2.204 56 E HA 0.499 4.836 4.350 -0.021 0.000 0.276 56 E C -1.299 175.254 176.600 -0.078 0.000 0.974 56 E CA -0.523 55.862 56.400 -0.025 0.000 0.815 56 E CB 0.793 30.487 29.700 -0.010 0.000 1.119 56 E HN 0.367 nan 8.360 nan 0.000 0.393 57 S N 3.487 119.136 115.700 -0.084 0.000 2.565 57 S HA 0.571 5.028 4.470 -0.021 0.000 0.269 57 S C -0.938 173.525 174.600 -0.228 0.000 1.153 57 S CA -0.948 57.138 58.200 -0.189 0.000 0.835 57 S CB 0.712 63.930 63.200 0.031 0.000 1.122 57 S HN 0.475 nan 8.310 nan 0.000 0.462 58 I N 1.636 122.044 120.570 -0.271 0.000 2.499 58 I HA 0.461 4.619 4.170 -0.021 0.000 0.288 58 I C -1.595 174.547 176.117 0.041 0.000 1.048 58 I CA -0.775 60.410 61.300 -0.192 0.000 1.062 58 I CB 1.926 39.762 38.000 -0.273 0.000 1.238 58 I HN 0.587 nan 8.210 nan 0.000 0.426 59 L N 8.564 129.906 121.223 0.198 0.000 2.294 59 L HA 0.648 4.975 4.340 -0.021 0.000 0.283 59 L C -0.929 175.962 176.870 0.035 0.000 1.015 59 L CA -0.361 54.654 54.840 0.290 0.000 0.831 59 L CB 1.456 43.800 42.059 0.475 0.000 1.217 59 L HN 0.327 nan 8.230 nan 0.000 0.420 60 V N 3.065 122.913 119.914 -0.110 0.000 2.577 60 V HA 0.588 4.695 4.120 -0.021 0.000 0.303 60 V C -0.220 175.707 176.094 -0.277 0.000 1.042 60 V CA -0.637 61.522 62.300 -0.234 0.000 0.872 60 V CB 1.669 33.448 31.823 -0.073 0.000 0.998 60 V HN 0.733 nan 8.190 nan 0.000 0.423 61 S N 1.961 117.354 115.700 -0.511 0.000 2.437 61 S HA 0.409 4.867 4.470 -0.021 0.000 0.305 61 S C 0.359 174.945 174.600 -0.022 0.000 1.109 61 S CA -0.521 57.529 58.200 -0.250 0.000 1.099 61 S CB 1.150 64.160 63.200 -0.316 0.000 1.004 61 S HN 0.933 nan 8.310 nan 0.000 0.475 62 D N 3.068 123.514 120.400 0.076 0.000 2.342 62 D HA 0.244 4.872 4.640 -0.021 0.000 0.221 62 D C 1.313 177.650 176.300 0.063 0.000 1.101 62 D CA 0.480 54.545 54.000 0.107 0.000 0.837 62 D CB -0.248 40.650 40.800 0.162 0.000 0.938 62 D HN 0.912 nan 8.370 nan 0.000 0.508 63 G N 0.398 109.224 108.800 0.042 0.000 2.213 63 G HA2 -0.340 3.607 3.960 -0.021 0.000 0.236 63 G HA3 -0.340 3.607 3.960 -0.021 0.000 0.236 63 G C 0.925 175.863 174.900 0.063 0.000 0.991 63 G CA 0.435 45.556 45.100 0.035 0.000 0.629 63 G HN 0.501 nan 8.290 nan 0.000 0.517 64 K N -0.966 119.497 120.400 0.105 0.000 2.485 64 K HA 0.240 4.548 4.320 -0.021 0.000 0.200 64 K C 0.101 176.852 176.600 0.251 0.000 1.344 64 K CA 0.950 57.336 56.287 0.166 0.000 0.948 64 K CB 0.747 33.360 32.500 0.188 0.000 1.454 64 K HN 0.243 nan 8.250 nan 0.000 0.502 65 T N 1.757 116.404 114.554 0.155 0.000 2.823 65 T HA 0.384 4.721 4.350 -0.021 0.000 0.279 65 T C -1.310 173.350 174.700 -0.067 0.000 0.998 65 T CA -0.568 61.524 62.100 -0.013 0.000 0.994 65 T CB 1.779 70.544 68.868 -0.172 0.000 0.960 65 T HN 0.045 nan 8.240 nan 0.000 0.448 66 L N 3.713 124.844 121.223 -0.153 0.000 2.265 66 L HA 0.602 4.930 4.340 -0.021 0.000 0.289 66 L C -1.604 175.144 176.870 -0.205 0.000 1.033 66 L CA -0.574 54.205 54.840 -0.101 0.000 0.814 66 L CB 0.355 42.409 42.059 -0.009 0.000 1.203 66 L HN 0.667 nan 8.230 nan 0.000 0.423 67 W N 5.212 126.438 121.300 -0.124 0.000 2.469 67 W HA 0.433 5.080 4.660 -0.022 0.000 0.320 67 W C -0.794 175.640 176.519 -0.141 0.000 1.086 67 W CA -0.338 56.879 57.345 -0.213 0.000 1.211 67 W CB 1.439 30.607 29.460 -0.486 0.000 1.298 67 W HN 0.408 nan 8.180 nan 0.000 0.525 68 F N 5.453 125.422 119.950 0.033 0.000 2.427 68 F HA 0.378 4.892 4.527 -0.021 0.000 0.348 68 F C -1.198 174.628 175.800 0.044 0.000 1.125 68 F CA -1.197 56.813 58.000 0.018 0.000 0.989 68 F CB 0.545 39.579 39.000 0.058 0.000 1.165 68 F HN 0.345 nan 8.300 nan 0.000 0.442 69 Y N 7.203 127.052 120.300 -0.751 0.000 2.328 69 Y HA 0.317 4.855 4.550 -0.020 0.000 0.337 69 Y C -0.998 174.456 175.900 -0.743 0.000 0.966 69 Y CA -0.801 56.920 58.100 -0.630 0.000 1.136 69 Y CB 0.887 39.047 38.460 -0.499 0.000 1.170 69 Y HN 0.692 nan 8.280 nan 0.000 0.470 70 N N 8.166 126.429 118.700 -0.728 0.000 2.706 70 N HA 0.292 5.019 4.740 -0.021 0.000 0.240 70 N C -2.330 172.850 175.510 -0.550 0.000 1.039 70 N CA -2.215 50.454 53.050 -0.635 0.000 0.888 70 N CB 1.310 39.576 38.487 -0.368 0.000 1.128 70 N HN 0.396 nan 8.380 nan 0.000 0.512 71 P HA -0.105 nan 4.420 nan 0.000 0.220 71 P C 0.795 178.021 177.300 -0.124 0.000 1.148 71 P CA 0.566 63.346 63.100 -0.532 0.000 0.803 71 P CB 0.044 31.457 31.700 -0.479 0.000 0.782 72 F N 0.972 120.793 119.950 -0.215 0.000 2.365 72 F HA -0.074 4.441 4.527 -0.019 0.000 0.300 72 F C 1.479 177.239 175.800 -0.066 0.000 1.090 72 F CA 0.934 58.872 58.000 -0.105 0.000 1.408 72 F CB -0.273 38.683 39.000 -0.073 0.000 1.060 72 F HN -0.204 nan 8.300 nan 0.000 0.534 73 V N -2.853 116.967 119.914 -0.157 0.000 3.427 73 V HA 0.264 4.371 4.120 -0.021 0.000 0.305 73 V C 0.805 176.836 176.094 -0.104 0.000 1.412 73 V CA 0.384 62.569 62.300 -0.192 0.000 1.086 73 V CB -0.658 31.111 31.823 -0.091 0.000 0.964 73 V HN 0.344 nan 8.190 nan 0.000 0.439 74 E N 0.437 120.593 120.200 -0.073 0.000 2.389 74 E HA -0.246 4.092 4.350 -0.021 0.000 0.243 74 E C -0.118 176.517 176.600 0.059 0.000 1.154 74 E CA 0.689 57.096 56.400 0.011 0.000 0.723 74 E CB -0.996 28.695 29.700 -0.014 0.000 1.261 74 E HN 0.923 nan 8.360 nan 0.000 0.390 75 Q N -0.663 119.180 119.800 0.072 0.000 2.372 75 Q HA 0.775 5.102 4.340 -0.021 0.000 0.273 75 Q C -1.129 174.980 176.000 0.183 0.000 1.078 75 Q CA -0.231 55.635 55.803 0.105 0.000 0.806 75 Q CB 2.450 31.226 28.738 0.063 0.000 1.332 75 Q HN 0.228 nan 8.270 nan 0.000 0.435 76 A N 1.398 124.353 122.820 0.225 0.000 2.398 76 A HA 0.754 5.062 4.320 -0.021 0.000 0.301 76 A C -0.938 176.848 177.584 0.337 0.000 1.041 76 A CA -0.539 51.677 52.037 0.297 0.000 0.711 76 A CB 1.693 20.909 19.000 0.359 0.000 1.240 76 A HN 0.528 nan 8.150 nan 0.000 0.420 77 T N 1.719 116.451 114.554 0.297 0.000 2.807 77 T HA 0.685 5.023 4.350 -0.021 0.000 0.279 77 T C -0.074 174.581 174.700 -0.076 0.000 0.993 77 T CA 0.015 62.201 62.100 0.143 0.000 0.970 77 T CB 1.560 70.521 68.868 0.156 0.000 0.950 77 T HN 1.244 nan 8.240 nan 0.000 0.441 78 A N 2.907 125.467 122.820 -0.434 0.000 2.318 78 A HA 0.840 5.147 4.320 -0.021 0.000 0.324 78 A C 0.306 177.525 177.584 -0.609 0.000 1.170 78 A CA -0.755 50.711 52.037 -0.953 0.000 0.810 78 A CB 0.681 18.714 19.000 -1.612 0.000 1.198 78 A HN 0.858 nan 8.150 nan 0.000 0.484 79 T N -1.349 112.884 114.554 -0.534 0.000 2.906 79 T HA 0.606 4.943 4.350 -0.021 0.000 0.295 79 T C -0.614 173.869 174.700 -0.361 0.000 1.075 79 T CA -0.665 61.201 62.100 -0.390 0.000 1.005 79 T CB 0.687 69.454 68.868 -0.169 0.000 1.136 79 T HN 0.580 nan 8.240 nan 0.000 0.498 80 W N 1.793 123.017 121.300 -0.127 0.000 2.251 80 W HA 0.313 4.960 4.660 -0.021 0.000 0.327 80 W C 1.546 178.023 176.519 -0.070 0.000 1.361 80 W CA -1.014 56.273 57.345 -0.097 0.000 1.234 80 W CB 0.537 29.955 29.460 -0.069 0.000 1.212 80 W HN 0.639 nan 8.180 nan 0.000 0.557 81 L N 4.823 126.179 121.223 0.222 0.000 2.081 81 L HA -0.294 4.034 4.340 -0.021 0.000 0.212 81 L C 2.542 179.477 176.870 0.109 0.000 1.080 81 L CA 2.041 56.960 54.840 0.131 0.000 0.754 81 L CB -0.570 41.558 42.059 0.115 0.000 0.893 81 L HN 0.519 nan 8.230 nan 0.000 0.433 82 K N -1.975 118.492 120.400 0.111 0.000 2.280 82 K HA -0.155 4.152 4.320 -0.021 0.000 0.202 82 K C 0.973 177.601 176.600 0.046 0.000 1.047 82 K CA 1.593 57.905 56.287 0.042 0.000 0.942 82 K CB -0.430 32.060 32.500 -0.016 0.000 0.739 82 K HN 0.307 nan 8.250 nan 0.000 0.457 83 D N 0.643 121.101 120.400 0.096 0.000 2.349 83 D HA 0.081 4.708 4.640 -0.021 0.000 0.215 83 D C 1.351 177.679 176.300 0.046 0.000 1.016 83 D CA 0.688 54.731 54.000 0.073 0.000 0.870 83 D CB 0.727 41.595 40.800 0.114 0.000 0.917 83 D HN 0.437 nan 8.370 nan 0.000 0.524 84 A N 0.398 123.248 122.820 0.050 0.000 2.140 84 A HA 0.070 4.378 4.320 -0.021 0.000 0.209 84 A C 1.245 178.841 177.584 0.020 0.000 1.181 84 A CA 0.220 52.282 52.037 0.041 0.000 0.824 84 A CB -0.479 18.562 19.000 0.068 0.000 0.879 84 A HN 0.214 nan 8.150 nan 0.000 0.480 85 T N -1.810 112.748 114.554 0.005 0.000 2.903 85 T HA 0.330 4.668 4.350 -0.021 0.000 0.299 85 T C 1.246 175.905 174.700 -0.068 0.000 1.041 85 T CA 0.801 62.877 62.100 -0.041 0.000 1.138 85 T CB 0.320 69.150 68.868 -0.064 0.000 1.040 85 T HN 1.933 nan 8.240 nan 0.000 0.524 86 G N 3.448 112.181 108.800 -0.113 0.000 2.159 86 G HA2 -0.286 3.661 3.960 -0.021 0.000 0.256 86 G HA3 -0.286 3.661 3.960 -0.021 0.000 0.256 86 G C 0.850 175.711 174.900 -0.064 0.000 0.977 86 G CA 0.309 45.343 45.100 -0.109 0.000 0.652 86 G HN 0.750 nan 8.290 nan 0.000 0.531 87 N N 0.044 118.715 118.700 -0.050 0.000 2.409 87 N HA 0.126 4.853 4.740 -0.021 0.000 0.174 87 N C 1.307 176.802 175.510 -0.025 0.000 1.037 87 N CA 1.541 54.580 53.050 -0.018 0.000 0.898 87 N CB 0.302 38.792 38.487 0.004 0.000 1.010 87 N HN 0.837 nan 8.380 nan 0.000 0.445 88 T N -2.523 111.992 114.554 -0.065 0.000 2.907 88 T HA 0.392 4.730 4.350 -0.021 0.000 0.290 88 T C -2.240 172.278 174.700 -0.303 0.000 1.066 88 T CA -1.738 60.295 62.100 -0.110 0.000 1.012 88 T CB 2.829 71.720 68.868 0.039 0.000 1.184 88 T HN -0.246 nan 8.240 nan 0.000 0.522 89 P HA 0.030 nan 4.420 nan 0.000 0.221 89 P C 1.187 178.006 177.300 -0.802 0.000 1.150 89 P CA 0.847 63.599 63.100 -0.579 0.000 0.800 89 P CB -0.173 31.298 31.700 -0.381 0.000 0.787 90 F N -0.486 119.138 119.950 -0.545 0.000 2.146 90 F HA -0.115 4.399 4.527 -0.021 0.000 0.298 90 F C 2.709 178.011 175.800 -0.829 0.000 1.096 90 F CA 0.801 58.342 58.000 -0.766 0.000 1.275 90 F CB -1.177 37.316 39.000 -0.844 0.000 1.008 90 F HN -0.248 nan 8.300 nan 0.000 0.480 91 M N 0.180 119.501 119.600 -0.465 0.000 2.065 91 M HA -0.206 4.261 4.480 -0.021 0.000 0.259 91 M C 2.401 178.476 176.300 -0.374 0.000 1.069 91 M CA 1.713 56.809 55.300 -0.340 0.000 1.110 91 M CB -1.480 31.013 32.600 -0.178 0.000 1.328 91 M HN 0.250 nan 8.290 nan 0.000 0.405 92 L N -0.378 120.560 121.223 -0.474 0.000 2.012 92 L HA -0.226 4.101 4.340 -0.021 0.000 0.210 92 L C 2.492 179.119 176.870 -0.405 0.000 1.073 92 L CA 1.209 55.686 54.840 -0.604 0.000 0.748 92 L CB -0.546 41.014 42.059 -0.832 0.000 0.891 92 L HN 0.229 nan 8.230 nan 0.000 0.431 93 I N -0.491 119.888 120.570 -0.319 0.000 2.315 93 I HA -0.254 3.903 4.170 -0.021 0.000 0.248 93 I C 2.705 178.778 176.117 -0.073 0.000 1.117 93 I CA 1.097 62.319 61.300 -0.131 0.000 1.404 93 I CB -0.372 37.483 38.000 -0.242 0.000 1.071 93 I HN 0.201 nan 8.210 nan 0.000 0.419 94 A N 0.574 123.292 122.820 -0.168 0.000 1.929 94 A HA -0.103 4.205 4.320 -0.021 0.000 0.216 94 A C 2.390 179.945 177.584 -0.050 0.000 1.176 94 A CA 0.990 52.983 52.037 -0.073 0.000 0.628 94 A CB -0.278 18.681 19.000 -0.068 0.000 0.816 94 A HN 0.212 nan 8.150 nan 0.000 0.444 95 R N -0.828 119.598 120.500 -0.124 0.000 2.057 95 R HA -0.088 4.239 4.340 -0.021 0.000 0.229 95 R C 0.589 176.810 176.300 -0.132 0.000 1.136 95 R CA 0.917 56.934 56.100 -0.139 0.000 0.952 95 R CB -1.109 29.056 30.300 -0.226 0.000 0.848 95 R HN 0.596 nan 8.270 nan 0.000 0.430 96 N N 1.863 120.460 118.700 -0.170 0.000 2.699 96 N HA -0.195 4.533 4.740 -0.021 0.000 0.256 96 N C -1.120 174.350 175.510 -0.066 0.000 0.993 96 N CA 0.593 53.641 53.050 -0.002 0.000 0.759 96 N CB -0.730 37.868 38.487 0.185 0.000 0.906 96 N HN 0.357 nan 8.380 nan 0.000 0.541 97 Q N -0.512 119.078 119.800 -0.349 0.000 2.222 97 Q HA 0.329 4.656 4.340 -0.021 0.000 0.252 97 Q C 1.030 176.887 176.000 -0.238 0.000 0.926 97 Q CA -0.465 55.204 55.803 -0.224 0.000 0.899 97 Q CB 1.105 29.717 28.738 -0.210 0.000 1.250 97 Q HN 0.246 nan 8.270 nan 0.000 0.441 98 S N 0.877 116.563 115.700 -0.024 0.000 2.387 98 S HA -0.213 4.244 4.470 -0.021 0.000 0.230 98 S C 1.854 176.451 174.600 -0.006 0.000 1.035 98 S CA 1.727 59.966 58.200 0.065 0.000 1.014 98 S CB -0.167 63.072 63.200 0.066 0.000 0.836 98 S HN 0.772 nan 8.310 nan 0.000 0.466 99 S N 1.394 117.048 115.700 -0.078 0.000 2.399 99 S HA -0.169 4.289 4.470 -0.021 0.000 0.231 99 S C 1.233 175.760 174.600 -0.122 0.000 1.022 99 S CA 1.592 59.743 58.200 -0.082 0.000 0.983 99 S CB -0.365 62.780 63.200 -0.091 0.000 0.803 99 S HN 0.433 nan 8.310 nan 0.000 0.480 100 D N 0.175 120.411 120.400 -0.273 0.000 2.162 100 D HA 0.070 4.698 4.640 -0.021 0.000 0.205 100 D C 1.476 177.680 176.300 -0.160 0.000 0.964 100 D CA 0.950 54.736 54.000 -0.358 0.000 0.847 100 D CB -0.455 39.903 40.800 -0.736 0.000 0.988 100 D HN 0.638 nan 8.370 nan 0.000 0.480 101 W N 1.110 122.426 121.300 0.026 0.000 2.465 101 W HA -0.026 4.622 4.660 -0.020 0.000 0.268 101 W C 2.747 179.336 176.519 0.117 0.000 1.242 101 W CA 0.699 58.079 57.345 0.058 0.000 1.248 101 W CB -0.346 29.107 29.460 -0.013 0.000 1.118 101 W HN 0.026 nan 8.180 nan 0.000 0.587 102 Q N 0.774 120.722 119.800 0.247 0.000 2.437 102 Q HA -0.146 4.181 4.340 -0.021 0.000 0.210 102 Q C 1.517 177.584 176.000 0.111 0.000 0.972 102 Q CA 1.336 57.233 55.803 0.156 0.000 0.903 102 Q CB -0.737 28.050 28.738 0.083 0.000 0.967 102 Q HN 0.569 nan 8.270 nan 0.000 0.486 103 Q N -1.342 118.522 119.800 0.107 0.000 2.403 103 Q HA 0.181 4.509 4.340 -0.021 0.000 0.203 103 Q C -0.768 175.099 176.000 -0.221 0.000 0.932 103 Q CA -0.073 55.683 55.803 -0.078 0.000 0.945 103 Q CB 0.343 28.968 28.738 -0.187 0.000 1.045 103 Q HN 0.779 nan 8.270 nan 0.000 0.511 104 Y N -0.187 120.168 120.300 0.091 0.000 2.536 104 Y HA 0.271 4.810 4.550 -0.019 0.000 0.347 104 Y C -0.274 175.684 175.900 0.096 0.000 1.000 104 Y CA -1.181 56.982 58.100 0.105 0.000 1.051 104 Y CB 1.387 39.944 38.460 0.162 0.000 1.259 104 Y HN -0.098 nan 8.280 nan 0.000 0.468 105 N N 2.423 121.263 118.700 0.234 0.000 2.472 105 N HA 0.490 5.218 4.740 -0.021 0.000 0.277 105 N C -1.295 174.327 175.510 0.187 0.000 1.081 105 N CA -0.227 52.923 53.050 0.167 0.000 0.973 105 N CB 0.894 39.446 38.487 0.109 0.000 1.105 105 N HN 0.366 nan 8.380 nan 0.000 0.470 106 I N 1.734 122.393 120.570 0.148 0.000 2.474 106 I HA 0.340 4.497 4.170 -0.021 0.000 0.294 106 I C -0.192 175.980 176.117 0.091 0.000 1.005 106 I CA -0.756 60.627 61.300 0.138 0.000 1.113 106 I CB 1.627 39.714 38.000 0.146 0.000 1.289 106 I HN 0.288 nan 8.210 nan 0.000 0.436 107 K N 5.523 125.963 120.400 0.067 0.000 2.270 107 K HA 0.493 4.801 4.320 -0.021 0.000 0.255 107 K C -1.028 175.527 176.600 -0.075 0.000 0.936 107 K CA -0.750 55.538 56.287 0.002 0.000 0.809 107 K CB 2.774 35.269 32.500 -0.008 0.000 1.131 107 K HN 0.528 nan 8.250 nan 0.000 0.427 108 Q N 2.448 122.148 119.800 -0.167 0.000 2.375 108 Q HA 0.288 4.615 4.340 -0.021 0.000 0.271 108 Q C -1.480 174.329 176.000 -0.319 0.000 1.074 108 Q CA -0.728 54.821 55.803 -0.423 0.000 0.808 108 Q CB 1.615 30.029 28.738 -0.541 0.000 1.327 108 Q HN 0.489 nan 8.270 nan 0.000 0.441 109 N N 2.399 120.880 118.700 -0.364 0.000 2.581 109 N HA 0.344 5.071 4.740 -0.021 0.000 0.279 109 N C -0.055 175.301 175.510 -0.256 0.000 1.124 109 N CA 1.059 53.964 53.050 -0.243 0.000 0.833 109 N CB 1.245 39.636 38.487 -0.159 0.000 1.338 109 N HN 0.961 nan 8.380 nan 0.000 0.533 110 G N 3.792 112.454 108.800 -0.230 0.000 2.561 110 G HA2 -0.330 3.617 3.960 -0.021 0.000 0.289 110 G HA3 -0.330 3.617 3.960 -0.021 0.000 0.289 110 G C 0.192 174.956 174.900 -0.228 0.000 1.169 110 G CA 0.550 45.545 45.100 -0.175 0.000 0.980 110 G HN 0.561 nan 8.290 nan 0.000 0.550 111 D N 2.152 122.477 120.400 -0.124 0.000 2.340 111 D HA 0.190 4.817 4.640 -0.021 0.000 0.220 111 D C 0.264 176.546 176.300 -0.029 0.000 1.039 111 D CA 0.543 54.536 54.000 -0.012 0.000 0.866 111 D CB 0.036 40.874 40.800 0.064 0.000 0.913 111 D HN 0.380 nan 8.370 nan 0.000 0.523 112 D N 0.302 120.571 120.400 -0.218 0.000 2.232 112 D HA 0.211 4.838 4.640 -0.021 0.000 0.242 112 D C -0.368 175.704 176.300 -0.381 0.000 1.093 112 D CA -0.143 53.758 54.000 -0.165 0.000 0.845 112 D CB 1.035 41.756 40.800 -0.133 0.000 1.124 112 D HN -0.108 nan 8.370 nan 0.000 0.467 113 F N 0.901 120.782 119.950 -0.115 0.000 2.507 113 F HA 0.356 4.869 4.527 -0.023 0.000 0.325 113 F C 0.133 175.852 175.800 -0.136 0.000 1.116 113 F CA -0.944 56.981 58.000 -0.125 0.000 0.930 113 F CB 1.830 40.730 39.000 -0.165 0.000 1.146 113 F HN -0.066 nan 8.300 nan 0.000 0.447 114 V N 4.710 124.658 119.914 0.058 0.000 2.487 114 V HA 0.528 4.635 4.120 -0.021 0.000 0.298 114 V C -0.826 175.314 176.094 0.076 0.000 1.028 114 V CA -0.670 61.644 62.300 0.024 0.000 0.860 114 V CB 1.832 33.655 31.823 0.000 0.000 0.991 114 V HN 0.460 nan 8.190 nan 0.000 0.427 115 L N 4.107 125.385 121.223 0.090 0.000 2.349 115 L HA 0.691 5.018 4.340 -0.021 0.000 0.278 115 L C 0.162 177.192 176.870 0.267 0.000 0.996 115 L CA 0.219 55.156 54.840 0.162 0.000 0.825 115 L CB 2.204 44.294 42.059 0.052 0.000 1.243 115 L HN 0.629 nan 8.230 nan 0.000 0.412 116 T N 4.040 118.786 114.554 0.320 0.000 2.841 116 T HA 0.500 4.837 4.350 -0.021 0.000 0.283 116 T C -2.644 172.228 174.700 0.287 0.000 1.000 116 T CA -1.419 60.853 62.100 0.286 0.000 0.977 116 T CB 1.973 70.931 68.868 0.150 0.000 0.979 116 T HN 0.177 nan 8.240 nan 0.000 0.446 117 P HA 0.144 nan 4.420 nan 0.000 0.262 117 P C 0.479 177.734 177.300 -0.076 0.000 1.182 117 P CA 0.034 63.057 63.100 -0.128 0.000 0.761 117 P CB 0.737 32.377 31.700 -0.099 0.000 0.795 118 K N 2.053 122.374 120.400 -0.132 0.000 2.005 118 K HA 0.120 4.427 4.320 -0.021 0.000 0.206 118 K C 0.966 177.527 176.600 -0.065 0.000 1.044 118 K CA 1.121 57.371 56.287 -0.061 0.000 0.942 118 K CB 0.033 32.500 32.500 -0.055 0.000 0.727 118 K HN 0.554 nan 8.250 nan 0.000 0.439 119 A N -0.382 122.378 122.820 -0.100 0.000 2.470 119 A HA 0.340 4.647 4.320 -0.021 0.000 0.271 119 A C 0.541 178.072 177.584 -0.088 0.000 1.269 119 A CA -0.338 51.653 52.037 -0.076 0.000 0.828 119 A CB 1.020 19.983 19.000 -0.061 0.000 1.374 119 A HN 0.130 nan 8.150 nan 0.000 0.454 120 S N 0.083 115.745 115.700 -0.063 0.000 2.517 120 S HA -0.013 4.445 4.470 -0.021 0.000 0.214 120 S C 0.529 175.103 174.600 -0.043 0.000 0.991 120 S CA 0.264 58.436 58.200 -0.046 0.000 0.906 120 S CB -0.426 62.755 63.200 -0.031 0.000 0.789 120 S HN 0.811 nan 8.310 nan 0.000 0.513 121 N N 2.289 120.958 118.700 -0.052 0.000 2.466 121 N HA 0.157 4.885 4.740 -0.021 0.000 0.263 121 N C -0.239 175.241 175.510 -0.050 0.000 1.178 121 N CA -0.042 52.982 53.050 -0.043 0.000 0.983 121 N CB 0.574 39.035 38.487 -0.043 0.000 1.331 121 N HN 0.271 nan 8.380 nan 0.000 0.500 122 G N 2.462 111.242 108.800 -0.033 0.000 2.607 122 G HA2 0.133 4.081 3.960 -0.021 0.000 0.332 122 G HA3 0.133 4.081 3.960 -0.021 0.000 0.332 122 G C 0.288 175.187 174.900 -0.001 0.000 1.046 122 G CA -0.746 44.340 45.100 -0.024 0.000 1.099 122 G HN 0.625 nan 8.290 nan 0.000 0.451 123 N N 0.645 119.347 118.700 0.004 0.000 2.409 123 N HA 0.111 4.839 4.740 -0.021 0.000 0.174 123 N C -0.000 175.539 175.510 0.048 0.000 1.037 123 N CA 0.082 53.145 53.050 0.020 0.000 0.898 123 N CB 0.305 38.799 38.487 0.011 0.000 1.010 123 N HN 0.362 nan 8.380 nan 0.000 0.445 124 L N 0.662 121.933 121.223 0.079 0.000 2.372 124 L HA 0.271 4.599 4.340 -0.021 0.000 0.274 124 L C 0.664 177.639 176.870 0.174 0.000 0.988 124 L CA -0.375 54.549 54.840 0.140 0.000 0.833 124 L CB 1.610 43.787 42.059 0.197 0.000 1.236 124 L HN -0.079 nan 8.230 nan 0.000 0.410 125 K N 3.130 123.612 120.400 0.137 0.000 2.305 125 K HA 0.145 4.452 4.320 -0.021 0.000 0.199 125 K C 0.280 176.981 176.600 0.169 0.000 1.047 125 K CA 0.714 57.076 56.287 0.124 0.000 0.976 125 K CB 0.355 32.902 32.500 0.079 0.000 0.765 125 K HN 0.648 nan 8.250 nan 0.000 0.474 126 Q N -0.514 119.403 119.800 0.195 0.000 2.479 126 Q HA 0.288 4.616 4.340 -0.021 0.000 0.276 126 Q C -2.103 174.032 176.000 0.225 0.000 0.989 126 Q CA -0.891 55.031 55.803 0.199 0.000 0.864 126 Q CB 1.391 30.196 28.738 0.112 0.000 1.444 126 Q HN 0.175 nan 8.270 nan 0.000 0.388 127 F N 1.837 121.782 119.950 -0.008 0.000 2.569 127 F HA 0.682 5.202 4.527 -0.012 0.000 0.312 127 F C -1.061 174.711 175.800 -0.048 0.000 1.109 127 F CA -0.241 57.718 58.000 -0.069 0.000 0.919 127 F CB 2.036 40.911 39.000 -0.208 0.000 1.211 127 F HN 0.513 nan 8.300 nan 0.000 0.446 128 T N 4.843 118.948 114.554 -0.747 0.000 2.907 128 T HA 0.777 5.115 4.350 -0.021 0.000 0.292 128 T C -1.309 172.912 174.700 -0.798 0.000 1.043 128 T CA -0.735 61.022 62.100 -0.572 0.000 1.003 128 T CB 1.881 70.601 68.868 -0.246 0.000 1.084 128 T HN 0.875 nan 8.240 nan 0.000 0.483 129 I N 1.632 121.960 120.570 -0.403 0.000 2.775 129 I HA 0.452 4.609 4.170 -0.021 0.000 0.295 129 I C -1.739 174.394 176.117 0.028 0.000 1.287 129 I CA -0.768 60.402 61.300 -0.216 0.000 1.029 129 I CB 2.118 39.956 38.000 -0.269 0.000 1.282 129 I HN 0.818 nan 8.210 nan 0.000 0.426 130 N N 7.071 125.820 118.700 0.083 0.000 2.476 130 N HA 0.450 5.178 4.740 -0.021 0.000 0.257 130 N C -2.055 173.567 175.510 0.187 0.000 0.970 130 N CA -0.166 52.974 53.050 0.150 0.000 0.938 130 N CB 2.094 40.656 38.487 0.125 0.000 1.144 130 N HN 0.455 nan 8.380 nan 0.000 0.500 131 V N 2.911 122.942 119.914 0.196 0.000 2.623 131 V HA 0.707 4.814 4.120 -0.021 0.000 0.304 131 V C 0.424 176.612 176.094 0.157 0.000 1.054 131 V CA -0.478 61.893 62.300 0.117 0.000 0.882 131 V CB 1.306 33.120 31.823 -0.015 0.000 1.002 131 V HN 0.653 nan 8.190 nan 0.000 0.424 132 G N 4.735 113.616 108.800 0.135 0.000 2.634 132 G HA2 0.273 4.220 3.960 -0.021 0.000 0.255 132 G HA3 0.273 4.220 3.960 -0.021 0.000 0.255 132 G C 0.545 175.490 174.900 0.075 0.000 1.205 132 G CA -0.477 44.700 45.100 0.129 0.000 0.884 132 G HN 0.894 nan 8.290 nan 0.000 0.549 133 R N -0.273 120.267 120.500 0.068 0.000 2.193 133 R HA -0.099 4.228 4.340 -0.021 0.000 0.229 133 R C 1.661 177.979 176.300 0.029 0.000 1.110 133 R CA 1.473 57.602 56.100 0.047 0.000 0.988 133 R CB 0.037 30.361 30.300 0.041 0.000 0.871 133 R HN 0.728 nan 8.270 nan 0.000 0.458 134 D N -1.081 119.336 120.400 0.028 0.000 2.363 134 D HA 0.008 4.636 4.640 -0.021 0.000 0.226 134 D C 1.145 177.437 176.300 -0.014 0.000 1.020 134 D CA 0.856 54.863 54.000 0.012 0.000 0.892 134 D CB 0.058 40.868 40.800 0.017 0.000 0.900 134 D HN 0.239 nan 8.370 nan 0.000 0.531 135 G N -0.659 108.125 108.800 -0.028 0.000 2.157 135 G HA2 -0.263 3.684 3.960 -0.021 0.000 0.248 135 G HA3 -0.263 3.684 3.960 -0.021 0.000 0.248 135 G C 0.309 175.113 174.900 -0.160 0.000 0.979 135 G CA 0.295 45.353 45.100 -0.069 0.000 0.650 135 G HN 0.441 nan 8.290 nan 0.000 0.529 136 T N 1.270 115.718 114.554 -0.177 0.000 2.779 136 T HA 0.469 4.806 4.350 -0.021 0.000 0.296 136 T C 0.893 175.354 174.700 -0.397 0.000 0.938 136 T CA 0.199 62.093 62.100 -0.342 0.000 1.119 136 T CB 0.843 69.467 68.868 -0.408 0.000 0.891 136 T HN 0.301 nan 8.240 nan 0.000 0.526 137 I N 4.855 125.225 120.570 -0.333 0.000 2.269 137 I HA 0.147 4.305 4.170 -0.021 0.000 0.293 137 I C 1.416 177.542 176.117 0.015 0.000 1.106 137 I CA -0.538 60.708 61.300 -0.090 0.000 1.248 137 I CB 0.373 38.403 38.000 0.050 0.000 1.444 137 I HN 0.767 nan 8.210 nan 0.000 0.497 138 H N 4.176 123.330 119.070 0.139 0.000 2.470 138 H HA 0.110 4.654 4.556 -0.020 0.000 0.289 138 H C 0.611 176.063 175.328 0.207 0.000 1.033 138 H CA 0.757 56.884 56.048 0.130 0.000 1.331 138 H CB 0.584 30.381 29.762 0.059 0.000 1.414 138 H HN 0.577 nan 8.280 nan 0.000 0.545 139 Q N -0.381 119.611 119.800 0.321 0.000 2.426 139 Q HA 0.358 4.686 4.340 -0.021 0.000 0.278 139 Q C -1.832 174.278 176.000 0.184 0.000 1.007 139 Q CA -0.680 55.243 55.803 0.200 0.000 0.850 139 Q CB 2.213 31.011 28.738 0.100 0.000 1.427 139 Q HN 0.107 nan 8.270 nan 0.000 0.391 140 F N -0.618 119.286 119.950 -0.076 0.000 2.711 140 F HA 0.855 5.375 4.527 -0.012 0.000 0.313 140 F C -1.316 174.398 175.800 -0.143 0.000 1.141 140 F CA -0.589 57.267 58.000 -0.240 0.000 0.941 140 F CB 1.561 40.352 39.000 -0.349 0.000 1.349 140 F HN 0.524 nan 8.300 nan 0.000 0.464 141 S N 1.018 116.666 115.700 -0.086 0.000 2.547 141 S HA 0.941 5.398 4.470 -0.021 0.000 0.270 141 S C -1.615 173.005 174.600 0.035 0.000 1.150 141 S CA -0.242 57.939 58.200 -0.032 0.000 0.850 141 S CB 1.374 64.516 63.200 -0.097 0.000 1.118 141 S HN 1.987 nan 8.310 nan 0.000 0.461 142 A N 1.286 124.176 122.820 0.116 0.000 2.449 142 A HA 0.807 5.114 4.320 -0.021 0.000 0.302 142 A C -1.181 176.460 177.584 0.095 0.000 1.048 142 A CA -0.786 51.345 52.037 0.157 0.000 0.708 142 A CB 1.791 20.905 19.000 0.191 0.000 1.274 142 A HN 1.210 nan 8.150 nan 0.000 0.410 143 V N 2.561 122.533 119.914 0.097 0.000 2.417 143 V HA 0.337 4.444 4.120 -0.021 0.000 0.291 143 V C 0.155 176.297 176.094 0.080 0.000 1.024 143 V CA -0.375 61.968 62.300 0.072 0.000 0.861 143 V CB 1.236 33.095 31.823 0.060 0.000 0.985 143 V HN 1.034 nan 8.190 nan 0.000 0.436 144 E N 2.305 122.544 120.200 0.064 0.000 2.330 144 E HA 0.244 4.581 4.350 -0.021 0.000 0.256 144 E C 0.281 176.910 176.600 0.049 0.000 1.146 144 E CA -0.706 55.730 56.400 0.059 0.000 0.945 144 E CB 0.774 30.505 29.700 0.052 0.000 1.182 144 E HN 0.510 nan 8.360 nan 0.000 0.480 145 Q N 0.921 120.746 119.800 0.042 0.000 2.226 145 Q HA -0.147 4.181 4.340 -0.021 0.000 0.204 145 Q C 0.680 176.698 176.000 0.029 0.000 0.975 145 Q CA 1.543 57.366 55.803 0.033 0.000 0.866 145 Q CB -0.137 28.617 28.738 0.026 0.000 0.915 145 Q HN 0.474 nan 8.270 nan 0.000 0.440 146 D N -1.559 118.860 120.400 0.031 0.000 2.319 146 D HA -0.036 4.591 4.640 -0.021 0.000 0.230 146 D C -0.297 176.020 176.300 0.027 0.000 1.094 146 D CA 0.332 54.348 54.000 0.027 0.000 0.856 146 D CB -0.011 40.806 40.800 0.028 0.000 0.915 146 D HN 0.060 nan 8.370 nan 0.000 0.517 147 D N -0.608 119.810 120.400 0.030 0.000 3.046 147 D HA -0.228 4.400 4.640 -0.021 0.000 0.210 147 D C 0.039 176.354 176.300 0.025 0.000 1.124 147 D CA 0.730 54.746 54.000 0.027 0.000 0.986 147 D CB -1.332 39.481 40.800 0.022 0.000 1.118 147 D HN 0.580 nan 8.370 nan 0.000 0.416 148 Q N 0.785 120.603 119.800 0.029 0.000 2.289 148 Q HA 0.139 4.466 4.340 -0.021 0.000 0.273 148 Q C 0.212 176.228 176.000 0.027 0.000 1.029 148 Q CA -0.078 55.741 55.803 0.027 0.000 0.896 148 Q CB 0.689 29.448 28.738 0.035 0.000 1.182 148 Q HN 0.247 nan 8.270 nan 0.000 0.385 149 R N 2.377 122.884 120.500 0.011 0.000 2.460 149 R HA 0.431 4.758 4.340 -0.021 0.000 0.303 149 R C -1.365 174.919 176.300 -0.027 0.000 0.968 149 R CA -0.392 55.708 56.100 -0.000 0.000 0.889 149 R CB 1.452 31.744 30.300 -0.014 0.000 1.123 149 R HN 0.558 nan 8.270 nan 0.000 0.455 150 S N 1.995 117.678 115.700 -0.028 0.000 2.552 150 S HA 0.399 4.856 4.470 -0.021 0.000 0.314 150 S C -1.180 173.273 174.600 -0.244 0.000 1.099 150 S CA -0.700 57.424 58.200 -0.126 0.000 1.070 150 S CB 1.913 65.122 63.200 0.016 0.000 0.998 150 S HN 0.613 nan 8.310 nan 0.000 0.474 151 S N 2.243 117.671 115.700 -0.452 0.000 2.482 151 S HA 0.663 5.121 4.470 -0.021 0.000 0.303 151 S C -1.470 172.699 174.600 -0.718 0.000 1.091 151 S CA -0.562 57.387 58.200 -0.418 0.000 1.057 151 S CB 0.613 63.674 63.200 -0.232 0.000 1.031 151 S HN 0.608 nan 8.310 nan 0.000 0.485 152 Y N 1.357 121.350 120.300 -0.512 0.000 2.361 152 Y HA 0.562 5.101 4.550 -0.017 0.000 0.337 152 Y C 0.023 175.788 175.900 -0.226 0.000 0.965 152 Y CA -0.819 56.951 58.100 -0.550 0.000 1.091 152 Y CB 1.663 39.211 38.460 -1.520 0.000 1.182 152 Y HN 0.470 nan 8.280 nan 0.000 0.450 153 Q N 2.710 122.629 119.800 0.198 0.000 2.331 153 Q HA 0.474 4.802 4.340 -0.021 0.000 0.267 153 Q C -1.563 174.638 176.000 0.334 0.000 1.006 153 Q CA -0.940 54.999 55.803 0.226 0.000 0.818 153 Q CB 1.602 30.396 28.738 0.094 0.000 1.276 153 Q HN 0.732 nan 8.270 nan 0.000 0.450 154 L N 3.904 125.286 121.223 0.265 0.000 2.499 154 L HA 0.099 4.427 4.340 -0.021 0.000 0.273 154 L C 0.262 177.067 176.870 -0.108 0.000 1.195 154 L CA 1.140 55.909 54.840 -0.118 0.000 0.882 154 L CB 0.421 42.423 42.059 -0.094 0.000 1.133 154 L HN 0.818 nan 8.230 nan 0.000 0.483 155 K N 2.009 122.278 120.400 -0.219 0.000 2.159 155 K HA 0.208 4.516 4.320 -0.021 0.000 0.210 155 K C 0.103 176.608 176.600 -0.159 0.000 1.026 155 K CA 0.481 56.690 56.287 -0.130 0.000 0.959 155 K CB 0.247 32.688 32.500 -0.099 0.000 0.890 155 K HN 0.618 nan 8.250 nan 0.000 0.459 156 S N 0.361 115.916 115.700 -0.242 0.000 2.540 156 S HA 0.233 4.690 4.470 -0.021 0.000 0.275 156 S C -1.837 172.578 174.600 -0.308 0.000 1.123 156 S CA -0.731 57.335 58.200 -0.222 0.000 0.907 156 S CB 1.812 64.908 63.200 -0.174 0.000 1.081 156 S HN 0.235 nan 8.310 nan 0.000 0.476 157 Q N 2.410 122.067 119.800 -0.239 0.000 2.337 157 Q HA 0.505 4.833 4.340 -0.021 0.000 0.270 157 Q C -1.645 174.289 176.000 -0.110 0.000 1.043 157 Q CA -0.517 55.159 55.803 -0.213 0.000 0.794 157 Q CB 1.506 30.087 28.738 -0.261 0.000 1.281 157 Q HN 0.727 nan 8.270 nan 0.000 0.446 158 Q N 2.732 122.512 119.800 -0.033 0.000 2.309 158 Q HA 0.430 4.757 4.340 -0.021 0.000 0.270 158 Q C -1.187 174.905 176.000 0.153 0.000 1.023 158 Q CA -0.871 54.961 55.803 0.049 0.000 0.758 158 Q CB 1.617 30.395 28.738 0.066 0.000 1.247 158 Q HN 0.540 nan 8.270 nan 0.000 0.455 159 N N 1.228 120.004 118.700 0.127 0.000 2.498 159 N HA 0.723 5.451 4.740 -0.021 0.000 0.287 159 N C 0.163 175.773 175.510 0.167 0.000 1.097 159 N CA 0.270 53.428 53.050 0.179 0.000 0.973 159 N CB 1.745 40.304 38.487 0.120 0.000 1.153 159 N HN 0.854 nan 8.380 nan 0.000 0.472 160 G N -0.595 108.322 108.800 0.195 0.000 2.331 160 G HA2 0.275 4.223 3.960 -0.021 0.000 0.402 160 G HA3 0.275 4.223 3.960 -0.021 0.000 0.402 160 G C -1.072 173.935 174.900 0.179 0.000 1.275 160 G CA -0.474 44.722 45.100 0.159 0.000 1.003 160 G HN 0.669 nan 8.290 nan 0.000 0.500 161 A N -0.811 122.097 122.820 0.147 0.000 2.583 161 A HA 0.457 4.765 4.320 -0.021 0.000 0.249 161 A C 0.696 178.385 177.584 0.175 0.000 1.035 161 A CA 1.117 53.242 52.037 0.147 0.000 0.777 161 A CB -0.172 18.893 19.000 0.109 0.000 0.942 161 A HN 1.870 nan 8.150 nan 0.000 0.516 162 V N 3.581 123.620 119.914 0.210 0.000 2.667 162 V HA 0.213 4.321 4.120 -0.021 0.000 0.308 162 V C 0.353 176.514 176.094 0.113 0.000 1.048 162 V CA -0.797 61.631 62.300 0.213 0.000 0.928 162 V CB 1.855 33.885 31.823 0.346 0.000 1.004 162 V HN 0.973 nan 8.190 nan 0.000 0.444 163 D N 2.501 122.898 120.400 -0.005 0.000 2.434 163 D HA 0.129 4.756 4.640 -0.021 0.000 0.252 163 D C 1.002 177.220 176.300 -0.136 0.000 1.185 163 D CA 0.527 54.483 54.000 -0.074 0.000 0.886 163 D CB 1.854 42.573 40.800 -0.136 0.000 1.148 163 D HN 0.655 nan 8.370 nan 0.000 0.483 164 A N 4.195 127.009 122.820 -0.011 0.000 2.076 164 A HA -0.094 4.214 4.320 -0.021 0.000 0.220 164 A C 2.091 179.635 177.584 -0.066 0.000 1.160 164 A CA 1.709 53.796 52.037 0.082 0.000 0.653 164 A CB -0.381 18.686 19.000 0.112 0.000 0.801 164 A HN 0.669 nan 8.150 nan 0.000 0.455 165 A N -0.347 122.377 122.820 -0.160 0.000 2.070 165 A HA -0.122 4.186 4.320 -0.021 0.000 0.220 165 A C 1.948 179.324 177.584 -0.348 0.000 1.159 165 A CA 1.533 53.450 52.037 -0.200 0.000 0.656 165 A CB -0.292 18.599 19.000 -0.182 0.000 0.800 165 A HN 0.329 nan 8.150 nan 0.000 0.453 166 K N -0.727 119.298 120.400 -0.625 0.000 2.280 166 K HA -0.059 4.249 4.320 -0.021 0.000 0.202 166 K C 0.193 176.319 176.600 -0.791 0.000 1.047 166 K CA 0.880 56.613 56.287 -0.923 0.000 0.942 166 K CB -0.371 31.255 32.500 -1.456 0.000 0.739 166 K HN 0.686 nan 8.250 nan 0.000 0.457 167 F N 0.954 120.829 119.950 -0.124 0.000 2.750 167 F HA 0.079 4.593 4.527 -0.022 0.000 0.297 167 F C 0.832 176.611 175.800 -0.036 0.000 1.138 167 F CA -0.665 57.294 58.000 -0.068 0.000 1.346 167 F CB 0.207 39.188 39.000 -0.031 0.000 0.965 167 F HN -0.211 nan 8.300 nan 0.000 0.514 168 T N -2.377 112.189 114.554 0.021 0.000 2.908 168 T HA 0.677 5.015 4.350 -0.021 0.000 0.290 168 T C -1.144 173.563 174.700 0.012 0.000 1.034 168 T CA -0.778 61.334 62.100 0.019 0.000 1.010 168 T CB 2.649 71.487 68.868 -0.051 0.000 1.068 168 T HN 0.050 nan 8.240 nan 0.000 0.481 169 F N 0.552 120.360 119.950 -0.236 0.000 2.604 169 F HA 0.584 5.099 4.527 -0.020 0.000 0.316 169 F C -1.213 174.223 175.800 -0.606 0.000 1.136 169 F CA -0.263 57.456 58.000 -0.468 0.000 0.989 169 F CB 2.247 40.878 39.000 -0.615 0.000 1.258 169 F HN 0.793 nan 8.300 nan 0.000 0.451 170 T N 6.675 120.399 114.554 -1.383 0.000 2.841 170 T HA 0.432 4.769 4.350 -0.021 0.000 0.285 170 T C -2.837 170.908 174.700 -1.593 0.000 0.991 170 T CA -1.418 59.998 62.100 -1.140 0.000 0.966 170 T CB 1.895 70.383 68.868 -0.634 0.000 0.962 170 T HN 0.248 nan 8.240 nan 0.000 0.438 171 P HA 0.227 nan 4.420 nan 0.000 0.262 171 P C -2.410 174.534 177.300 -0.592 0.000 1.199 171 P CA -0.957 61.651 63.100 -0.820 0.000 0.763 171 P CB -0.362 31.114 31.700 -0.374 0.000 0.790 172 P HA 0.124 nan 4.420 nan 0.000 0.272 172 P C -0.289 176.888 177.300 -0.204 0.000 1.240 172 P CA -0.312 62.573 63.100 -0.360 0.000 0.791 172 P CB 0.485 32.004 31.700 -0.303 0.000 0.978 173 Q N 0.246 119.956 119.800 -0.150 0.000 2.330 173 Q HA 0.317 4.645 4.340 -0.021 0.000 0.279 173 Q C 1.176 177.140 176.000 -0.059 0.000 1.024 173 Q CA 0.963 56.709 55.803 -0.095 0.000 0.900 173 Q CB -0.129 28.561 28.738 -0.080 0.000 1.221 173 Q HN 0.854 nan 8.270 nan 0.000 0.396 174 G N 1.198 109.974 108.800 -0.040 0.000 2.176 174 G HA2 -0.251 3.696 3.960 -0.021 0.000 0.253 174 G HA3 -0.251 3.696 3.960 -0.021 0.000 0.253 174 G C 0.049 174.949 174.900 0.000 0.000 0.979 174 G CA 0.007 45.096 45.100 -0.018 0.000 0.641 174 G HN 0.473 nan 8.290 nan 0.000 0.530 175 V N 1.840 121.754 119.914 -0.000 0.000 2.439 175 V HA 0.534 4.641 4.120 -0.021 0.000 0.282 175 V C 0.836 176.955 176.094 0.042 0.000 1.039 175 V CA 0.050 62.376 62.300 0.043 0.000 0.913 175 V CB 1.599 33.460 31.823 0.064 0.000 0.983 175 V HN 0.278 nan 8.190 nan 0.000 0.460 176 T N 4.945 119.534 114.554 0.059 0.000 2.761 176 T HA 0.342 4.679 4.350 -0.021 0.000 0.296 176 T C -0.072 174.686 174.700 0.097 0.000 0.934 176 T CA -0.134 62.001 62.100 0.059 0.000 1.091 176 T CB 0.820 69.714 68.868 0.043 0.000 0.896 176 T HN 0.377 nan 8.240 nan 0.000 0.515 177 V N 3.822 123.797 119.914 0.101 0.000 2.394 177 V HA 0.301 4.409 4.120 -0.021 0.000 0.282 177 V C 0.132 176.294 176.094 0.113 0.000 1.031 177 V CA -0.736 61.661 62.300 0.161 0.000 0.881 177 V CB 1.595 33.534 31.823 0.194 0.000 0.982 177 V HN 0.781 nan 8.190 nan 0.000 0.451 178 D N 3.383 123.850 120.400 0.112 0.000 2.477 178 D HA 0.173 4.801 4.640 -0.021 0.000 0.239 178 D C -0.708 175.583 176.300 -0.016 0.000 1.102 178 D CA -0.357 53.670 54.000 0.045 0.000 0.901 178 D CB 0.870 41.699 40.800 0.048 0.000 1.026 178 D HN 0.508 nan 8.370 nan 0.000 0.515 179 D N 2.578 122.949 120.400 -0.047 0.000 2.411 179 D HA 0.095 4.722 4.640 -0.021 0.000 0.225 179 D C 0.190 176.380 176.300 -0.184 0.000 1.156 179 D CA -0.043 53.860 54.000 -0.162 0.000 0.874 179 D CB 0.804 41.532 40.800 -0.119 0.000 1.034 179 D HN 0.367 nan 8.370 nan 0.000 0.502 180 Q N 2.631 122.283 119.800 -0.246 0.000 2.222 180 Q HA 0.166 4.493 4.340 -0.021 0.000 0.206 180 Q C 0.004 175.838 176.000 -0.277 0.000 0.877 180 Q CA -0.120 55.566 55.803 -0.195 0.000 0.958 180 Q CB 0.696 29.348 28.738 -0.145 0.000 1.075 180 Q HN 0.158 nan 8.270 nan 0.000 0.483 181 R N 1.683 121.914 120.500 -0.449 0.000 2.210 181 R HA 0.183 4.511 4.340 -0.021 0.000 0.338 181 R C 0.084 176.287 176.300 -0.161 0.000 1.062 181 R CA -0.068 55.616 56.100 -0.694 0.000 0.902 181 R CB 0.815 30.291 30.300 -1.374 0.000 1.050 181 R HN 0.030 nan 8.270 nan 0.000 0.461 182 K N 0.000 120.476 120.400 0.127 0.000 2.780 182 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 182 K CA 0.000 56.400 56.287 0.188 0.000 0.838 182 K CB 0.000 32.587 32.500 0.145 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543