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 3nzx_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.760 174.700 0.099 0.000 1.109 1 T CA 0.000 62.155 62.100 0.092 0.000 1.349 1 T CB 0.000 68.909 68.868 0.068 0.000 0.612 2 T N 2.512 117.117 114.554 0.084 0.000 2.928 2 T HA 0.814 5.164 4.350 0.000 0.000 0.296 2 T C -0.586 174.152 174.700 0.063 0.000 1.000 2 T CA -0.852 61.297 62.100 0.081 0.000 0.989 2 T CB 1.718 70.643 68.868 0.095 0.000 1.005 2 T HN 0.944 nan 8.240 nan 0.000 0.442 3 T N 1.762 116.346 114.554 0.050 0.000 2.933 3 T HA 0.808 5.158 4.350 0.000 0.000 0.305 3 T C -1.020 173.705 174.700 0.040 0.000 1.092 3 T CA -0.999 61.132 62.100 0.051 0.000 1.008 3 T CB 1.566 70.465 68.868 0.050 0.000 1.102 3 T HN 0.618 nan 8.240 nan 0.000 0.469 4 L N -0.537 120.723 121.223 0.061 0.000 2.409 4 L HA 1.057 5.397 4.340 0.000 0.000 0.255 4 L C -1.538 175.403 176.870 0.119 0.000 1.027 4 L CA -1.369 53.520 54.840 0.081 0.000 0.834 4 L CB 1.167 43.270 42.059 0.072 0.000 1.426 4 L HN 1.306 nan 8.230 nan 0.000 0.411 5 A N 1.970 124.893 122.820 0.172 0.000 2.532 5 A HA 0.787 5.107 4.320 0.000 0.000 0.296 5 A C -1.520 176.193 177.584 0.214 0.000 1.058 5 A CA -0.360 51.751 52.037 0.123 0.000 0.729 5 A CB 1.189 20.270 19.000 0.136 0.000 1.285 5 A HN 1.102 nan 8.150 nan 0.000 0.396 6 F N -0.231 119.757 119.950 0.064 0.000 2.608 6 F HA 0.839 5.366 4.527 0.000 0.000 0.309 6 F C -0.546 175.328 175.800 0.123 0.000 1.103 6 F CA -0.951 57.069 58.000 0.034 0.000 0.954 6 F CB 1.452 40.422 39.000 -0.051 0.000 1.267 6 F HN 0.579 nan 8.300 nan 0.000 0.444 7 R N 3.018 123.737 120.500 0.365 0.000 2.349 7 R HA 0.737 5.077 4.340 0.000 0.000 0.299 7 R C -1.132 175.430 176.300 0.437 0.000 1.027 7 R CA -0.466 55.849 56.100 0.359 0.000 0.958 7 R CB 1.150 31.671 30.300 0.367 0.000 1.047 7 R HN 0.859 nan 8.270 nan 0.000 0.468 8 F N -0.916 118.789 119.950 -0.408 0.000 2.923 8 F HA 0.236 4.763 4.527 0.000 0.000 0.323 8 F C -0.864 173.955 175.800 -1.635 0.000 1.189 8 F CA -1.472 55.843 58.000 -1.142 0.000 0.930 8 F CB 1.052 39.838 39.000 -0.358 0.000 1.414 8 F HN 0.224 nan 8.300 nan 0.000 0.496 9 Q N 2.588 121.177 119.800 -2.018 0.000 2.436 9 Q HA -0.033 4.307 4.340 0.000 0.000 0.292 9 Q C 0.197 175.618 176.000 -0.965 0.000 1.229 9 Q CA 0.206 55.352 55.803 -1.096 0.000 1.008 9 Q CB 0.493 28.906 28.738 -0.541 0.000 1.220 9 Q HN 0.718 nan 8.270 nan 0.000 0.432 10 K N 2.443 122.883 120.400 0.067 0.000 2.709 10 K HA -0.191 4.129 4.320 0.000 0.000 0.196 10 K C 0.828 177.465 176.600 0.062 0.000 1.026 10 K CA 1.218 57.538 56.287 0.055 0.000 0.906 10 K CB -0.770 31.755 32.500 0.041 0.000 0.764 10 K HN 0.685 nan 8.250 nan 0.000 0.510 11 G N -0.704 107.805 108.800 -0.486 0.000 3.387 11 G HA2 0.692 4.652 3.960 0.000 0.000 0.194 11 G HA3 0.692 4.652 3.960 0.000 0.000 0.194 11 G C -0.815 174.271 174.900 0.311 0.000 1.417 11 G CA -0.719 44.438 45.100 0.095 0.000 0.777 11 G HN 0.130 nan 8.290 nan 0.000 0.721 12 I N 0.746 121.579 120.570 0.439 0.000 2.686 12 I HA 0.400 4.570 4.170 0.000 0.000 0.295 12 I C -1.300 174.892 176.117 0.125 0.000 1.114 12 I CA -0.711 60.734 61.300 0.241 0.000 1.038 12 I CB 2.593 40.690 38.000 0.161 0.000 1.238 12 I HN 0.076 nan 8.210 nan 0.000 0.420 13 I N 5.654 125.994 120.570 -0.383 0.000 2.493 13 I HA 0.545 4.715 4.170 0.000 0.000 0.298 13 I C -0.290 175.650 176.117 -0.294 0.000 0.998 13 I CA -0.932 60.079 61.300 -0.482 0.000 1.137 13 I CB 1.862 39.187 38.000 -1.125 0.000 1.310 13 I HN 0.153 nan 8.210 nan 0.000 0.445 14 V N 4.613 124.503 119.914 -0.040 0.000 2.569 14 V HA 0.799 4.919 4.120 0.000 0.000 0.301 14 V C -0.220 175.949 176.094 0.125 0.000 1.044 14 V CA -0.578 61.747 62.300 0.042 0.000 0.874 14 V CB 1.729 33.587 31.823 0.059 0.000 1.002 14 V HN 0.909 nan 8.190 nan 0.000 0.424 15 A N 4.564 127.445 122.820 0.101 0.000 2.414 15 A HA 1.016 5.336 4.320 0.000 0.000 0.306 15 A C -0.817 176.832 177.584 0.109 0.000 1.054 15 A CA -0.553 51.562 52.037 0.130 0.000 0.724 15 A CB 2.195 21.257 19.000 0.104 0.000 1.267 15 A HN 1.665 nan 8.150 nan 0.000 0.418 16 V N -0.231 119.755 119.914 0.121 0.000 3.159 16 V HA 0.801 4.921 4.120 0.000 0.000 0.308 16 V C -0.666 175.481 176.094 0.089 0.000 1.190 16 V CA -0.639 61.715 62.300 0.091 0.000 1.037 16 V CB 1.921 33.790 31.823 0.076 0.000 1.060 16 V HN 1.034 nan 8.190 nan 0.000 0.437 17 D N 1.314 121.756 120.400 0.070 0.000 2.539 17 D HA 0.470 5.110 4.640 0.000 0.000 0.276 17 D C 0.371 176.702 176.300 0.053 0.000 1.206 17 D CA 0.144 54.180 54.000 0.061 0.000 1.081 17 D CB 1.855 42.685 40.800 0.051 0.000 1.142 17 D HN 1.235 nan 8.370 nan 0.000 0.595 18 S N -1.844 113.879 115.700 0.038 0.000 3.073 18 S HA 0.178 4.648 4.470 0.000 0.000 0.252 18 S C 0.203 174.812 174.600 0.015 0.000 0.953 18 S CA -0.824 57.394 58.200 0.030 0.000 1.105 18 S CB 0.095 63.314 63.200 0.031 0.000 1.070 18 S HN 0.545 nan 8.310 nan 0.000 0.574 19 R N 1.210 121.719 120.500 0.015 0.000 2.457 19 R HA 0.788 5.128 4.340 0.000 0.000 0.284 19 R C -0.806 175.505 176.300 0.017 0.000 1.024 19 R CA -0.067 56.035 56.100 0.003 0.000 1.025 19 R CB 1.172 31.472 30.300 0.000 0.000 1.063 19 R HN 0.402 nan 8.270 nan 0.000 0.493 20 A N 2.138 124.960 122.820 0.003 0.000 2.393 20 A HA 0.571 4.891 4.320 0.000 0.000 0.306 20 A C -0.991 176.604 177.584 0.018 0.000 1.050 20 A CA -0.655 51.394 52.037 0.020 0.000 0.724 20 A CB 1.759 20.771 19.000 0.021 0.000 1.248 20 A HN 0.826 nan 8.150 nan 0.000 0.424 21 T N -1.470 113.115 114.554 0.052 0.000 2.883 21 T HA 0.829 5.179 4.350 0.000 0.000 0.296 21 T C -0.459 174.304 174.700 0.104 0.000 1.117 21 T CA -0.197 61.953 62.100 0.084 0.000 1.006 21 T CB 1.978 70.939 68.868 0.155 0.000 1.191 21 T HN 1.951 nan 8.240 nan 0.000 0.508 22 A N 0.625 123.555 122.820 0.184 0.000 2.984 22 A HA 0.824 5.144 4.320 0.000 0.000 0.320 22 A C 0.859 178.545 177.584 0.170 0.000 1.142 22 A CA 0.169 52.300 52.037 0.157 0.000 0.772 22 A CB -0.250 18.877 19.000 0.212 0.000 1.195 22 A HN 2.280 nan 8.150 nan 0.000 0.459 23 G N 1.989 110.841 108.800 0.087 0.000 2.554 23 G HA2 -0.279 3.682 3.960 0.000 0.000 0.253 23 G HA3 -0.279 3.682 3.960 0.000 0.000 0.253 23 G C 0.558 175.601 174.900 0.238 0.000 1.172 23 G CA 0.317 45.483 45.100 0.111 0.000 0.950 23 G HN 0.661 nan 8.290 nan 0.000 0.557 24 N N 0.368 119.225 118.700 0.261 0.000 2.353 24 N HA 0.062 4.802 4.740 0.000 0.000 0.185 24 N C 0.615 176.273 175.510 0.247 0.000 1.098 24 N CA 0.421 53.632 53.050 0.269 0.000 0.872 24 N CB 0.169 38.765 38.487 0.182 0.000 0.970 24 N HN 0.576 nan 8.380 nan 0.000 0.467 25 W N 2.690 124.039 121.300 0.082 0.000 2.356 25 W HA 0.181 4.841 4.660 0.000 0.000 0.311 25 W C -0.872 175.684 176.519 0.062 0.000 1.328 25 W CA -0.255 57.122 57.345 0.053 0.000 1.251 25 W CB 0.633 30.114 29.460 0.035 0.000 1.280 25 W HN -0.371 nan 8.180 nan 0.000 0.524 26 V N 9.025 128.510 119.914 -0.714 0.000 2.356 26 V HA 0.045 4.165 4.120 0.000 0.000 0.258 26 V C 1.205 176.712 176.094 -0.978 0.000 1.065 26 V CA 0.536 62.468 62.300 -0.613 0.000 0.935 26 V CB 0.095 31.640 31.823 -0.462 0.000 1.061 26 V HN 0.774 nan 8.190 nan 0.000 0.484 27 A N 3.948 126.490 122.820 -0.464 0.000 1.970 27 A HA 0.206 4.526 4.320 0.000 0.000 0.216 27 A C 1.165 178.703 177.584 -0.076 0.000 1.170 27 A CA 1.134 53.102 52.037 -0.115 0.000 0.645 27 A CB 0.157 19.261 19.000 0.174 0.000 0.816 27 A HN 0.755 nan 8.150 nan 0.000 0.447 28 S N -2.391 113.247 115.700 -0.103 0.000 2.537 28 S HA 0.447 4.917 4.470 0.000 0.000 0.271 28 S C -0.721 173.839 174.600 -0.066 0.000 1.148 28 S CA -0.558 57.606 58.200 -0.061 0.000 0.868 28 S CB 1.247 64.443 63.200 -0.008 0.000 1.115 28 S HN 0.207 nan 8.310 nan 0.000 0.461 29 Q N 1.432 121.200 119.800 -0.054 0.000 2.189 29 Q HA 0.159 4.499 4.340 0.000 0.000 0.223 29 Q C 0.513 176.503 176.000 -0.016 0.000 0.828 29 Q CA 0.514 56.291 55.803 -0.043 0.000 0.967 29 Q CB 1.240 29.945 28.738 -0.055 0.000 1.139 29 Q HN 0.851 nan 8.270 nan 0.000 0.497 30 T N -2.335 112.213 114.554 -0.009 0.000 3.374 30 T HA 0.421 4.771 4.350 0.000 0.000 0.267 30 T C 0.119 174.824 174.700 0.008 0.000 0.996 30 T CA -0.286 61.816 62.100 0.003 0.000 0.977 30 T CB -0.100 68.770 68.868 0.004 0.000 1.149 30 T HN -0.237 nan 8.240 nan 0.000 0.517 31 V N 1.390 121.309 119.914 0.009 0.000 2.539 31 V HA 0.529 4.649 4.120 0.000 0.000 0.292 31 V C -0.092 176.009 176.094 0.013 0.000 1.045 31 V CA -1.052 61.255 62.300 0.010 0.000 0.945 31 V CB 1.415 33.245 31.823 0.013 0.000 0.993 31 V HN 0.306 nan 8.190 nan 0.000 0.464 32 K N 2.988 123.390 120.400 0.003 0.000 2.285 32 K HA 0.368 4.688 4.320 0.000 0.000 0.286 32 K C 0.297 176.891 176.600 -0.010 0.000 1.072 32 K CA 0.082 56.367 56.287 -0.004 0.000 0.913 32 K CB 0.599 33.082 32.500 -0.029 0.000 1.067 32 K HN 0.482 nan 8.250 nan 0.000 0.479 33 K N 1.110 121.510 120.400 -0.000 0.000 2.440 33 K HA 0.192 4.512 4.320 0.000 0.000 0.206 33 K C -0.630 175.942 176.600 -0.046 0.000 1.025 33 K CA -0.064 56.217 56.287 -0.009 0.000 1.135 33 K CB 0.718 33.227 32.500 0.015 0.000 0.856 33 K HN 0.166 nan 8.250 nan 0.000 0.502 34 V N 2.160 122.020 119.914 -0.089 0.000 2.482 34 V HA 0.355 4.475 4.120 0.000 0.000 0.295 34 V C -0.781 175.155 176.094 -0.263 0.000 1.026 34 V CA -0.989 61.179 62.300 -0.221 0.000 0.856 34 V CB 1.960 33.563 31.823 -0.367 0.000 1.001 34 V HN 0.176 nan 8.190 nan 0.000 0.424 35 I N 3.220 123.639 120.570 -0.251 0.000 2.377 35 I HA 0.545 4.715 4.170 0.000 0.000 0.293 35 I C 0.127 176.055 176.117 -0.315 0.000 0.987 35 I CA -0.311 60.854 61.300 -0.225 0.000 1.185 35 I CB 1.707 39.632 38.000 -0.125 0.000 1.341 35 I HN 0.708 nan 8.210 nan 0.000 0.455 36 E N 7.911 127.902 120.200 -0.348 0.000 1.861 36 E HA 0.133 4.483 4.350 0.000 0.000 0.263 36 E C 0.994 177.528 176.600 -0.110 0.000 1.137 36 E CA -0.330 55.828 56.400 -0.403 0.000 0.944 36 E CB 0.542 29.922 29.700 -0.535 0.000 1.092 36 E HN 0.604 nan 8.360 nan 0.000 0.420 37 I N 2.048 122.577 120.570 -0.069 0.000 2.236 37 I HA -0.282 3.888 4.170 0.000 0.000 0.249 37 I C 0.763 176.928 176.117 0.081 0.000 1.102 37 I CA 1.623 62.927 61.300 0.007 0.000 1.365 37 I CB -1.363 36.652 38.000 0.024 0.000 1.051 37 I HN 0.595 nan 8.210 nan 0.000 0.420 38 N N -2.958 115.850 118.700 0.180 0.000 3.501 38 N HA 0.134 4.874 4.740 0.000 0.000 0.235 38 N C -2.698 173.050 175.510 0.398 0.000 1.442 38 N CA -1.056 52.141 53.050 0.246 0.000 0.872 38 N CB 0.373 38.991 38.487 0.219 0.000 1.414 38 N HN -0.386 nan 8.380 nan 0.000 0.485 39 P HA -0.070 nan 4.420 nan 0.000 0.221 39 P C -0.407 176.493 177.300 -0.667 0.000 1.140 39 P CA 1.712 64.545 63.100 -0.446 0.000 0.797 39 P CB -0.181 31.019 31.700 -0.833 0.000 0.756 40 F N -4.195 115.905 119.950 0.251 0.000 2.960 40 F HA 0.294 4.821 4.527 0.000 0.000 0.345 40 F C 0.506 176.485 175.800 0.299 0.000 1.147 40 F CA -0.347 57.809 58.000 0.260 0.000 1.099 40 F CB 0.510 39.594 39.000 0.140 0.000 1.219 40 F HN -0.278 nan 8.300 nan 0.000 0.525 41 L N 2.547 124.043 121.223 0.455 0.000 2.381 41 L HA 0.606 4.946 4.340 0.000 0.000 0.274 41 L C -0.988 175.942 176.870 0.100 0.000 0.988 41 L CA -0.588 54.402 54.840 0.251 0.000 0.824 41 L CB 2.446 44.611 42.059 0.176 0.000 1.263 41 L HN 0.034 nan 8.230 nan 0.000 0.410 42 L N 2.470 123.702 121.223 0.015 0.000 2.333 42 L HA 0.784 5.124 4.340 0.000 0.000 0.269 42 L C 0.147 176.950 176.870 -0.111 0.000 1.010 42 L CA -0.693 54.041 54.840 -0.177 0.000 0.818 42 L CB 2.180 44.068 42.059 -0.286 0.000 1.306 42 L HN 0.623 nan 8.230 nan 0.000 0.430 43 G N -0.088 108.617 108.800 -0.158 0.000 2.666 43 G HA2 0.554 4.514 3.960 0.000 0.000 0.303 43 G HA3 0.554 4.514 3.960 0.000 0.000 0.303 43 G C -0.544 174.290 174.900 -0.110 0.000 1.412 43 G CA -0.321 44.725 45.100 -0.090 0.000 0.979 43 G HN 0.521 nan 8.290 nan 0.000 0.507 44 T N 0.009 114.522 114.554 -0.068 0.000 2.922 44 T HA 0.734 5.084 4.350 0.000 0.000 0.285 44 T C 0.240 174.922 174.700 -0.030 0.000 1.005 44 T CA -0.712 61.357 62.100 -0.053 0.000 1.061 44 T CB 1.428 70.287 68.868 -0.016 0.000 1.007 44 T HN 0.376 nan 8.240 nan 0.000 0.502 45 M N 1.874 121.464 119.600 -0.016 0.000 2.259 45 M HA 0.688 5.168 4.480 0.000 0.000 0.304 45 M C -0.827 175.482 176.300 0.014 0.000 1.019 45 M CA -0.970 54.330 55.300 -0.001 0.000 0.922 45 M CB 2.252 34.852 32.600 0.001 0.000 1.600 45 M HN 0.941 nan 8.290 nan 0.000 0.433 46 A N 2.110 124.940 122.820 0.017 0.000 2.488 46 A HA 0.998 5.318 4.320 0.000 0.000 0.298 46 A C -0.065 177.533 177.584 0.023 0.000 1.044 46 A CA 0.152 52.207 52.037 0.029 0.000 0.693 46 A CB 1.682 20.708 19.000 0.044 0.000 1.272 46 A HN 1.243 nan 8.150 nan 0.000 0.402 47 G N 0.416 109.231 108.800 0.024 0.000 2.395 47 G HA2 0.442 4.402 3.960 0.000 0.000 0.201 47 G HA3 0.442 4.402 3.960 0.000 0.000 0.201 47 G C 0.477 175.384 174.900 0.012 0.000 1.206 47 G CA 0.049 45.158 45.100 0.015 0.000 1.210 47 G HN 2.082 nan 8.290 nan 0.000 0.557 48 G N 0.453 109.259 108.800 0.011 0.000 2.361 48 G HA2 0.624 4.584 3.960 0.000 0.000 0.260 48 G HA3 0.624 4.584 3.960 0.000 0.000 0.260 48 G C 1.240 176.153 174.900 0.022 0.000 1.261 48 G CA 1.316 46.422 45.100 0.011 0.000 0.897 48 G HN 1.878 nan 8.290 nan 0.000 0.499 49 A N 3.492 126.323 122.820 0.020 0.000 1.849 49 A HA 0.010 4.330 4.320 0.000 0.000 0.217 49 A C 2.844 180.446 177.584 0.030 0.000 1.202 49 A CA 2.794 54.846 52.037 0.025 0.000 0.629 49 A CB -1.018 17.996 19.000 0.023 0.000 0.834 49 A HN 1.394 nan 8.150 nan 0.000 0.447 50 A N -0.209 122.622 122.820 0.017 0.000 1.873 50 A HA -0.276 4.044 4.320 0.000 0.000 0.218 50 A C 1.808 179.414 177.584 0.036 0.000 1.193 50 A CA 2.230 54.272 52.037 0.009 0.000 0.629 50 A CB -0.954 18.023 19.000 -0.037 0.000 0.826 50 A HN 0.509 nan 8.150 nan 0.000 0.447 51 D N -0.489 119.938 120.400 0.046 0.000 2.133 51 D HA -0.156 4.484 4.640 0.000 0.000 0.195 51 D C 2.091 178.524 176.300 0.221 0.000 0.997 51 D CA 1.587 55.674 54.000 0.145 0.000 0.840 51 D CB -0.695 40.170 40.800 0.109 0.000 0.947 51 D HN 0.486 nan 8.370 nan 0.000 0.452 52 C N 0.244 119.622 119.300 0.130 0.000 2.496 52 C HA -0.086 4.374 4.460 0.000 0.000 0.281 52 C C 2.742 177.800 174.990 0.115 0.000 1.250 52 C CA 0.333 59.422 59.018 0.118 0.000 1.717 52 C CB -1.002 26.773 27.740 0.060 0.000 2.082 52 C HN 0.408 nan 8.230 nan 0.000 0.472 53 Q N -0.603 119.242 119.800 0.074 0.000 2.062 53 Q HA -0.280 4.060 4.340 0.000 0.000 0.209 53 Q C 1.986 178.008 176.000 0.036 0.000 0.996 53 Q CA 2.272 58.102 55.803 0.044 0.000 0.859 53 Q CB -0.360 28.399 28.738 0.035 0.000 0.920 53 Q HN 0.752 nan 8.270 nan 0.000 0.415 54 F N -0.955 118.920 119.950 -0.125 0.000 2.051 54 F HA -0.226 4.301 4.527 0.000 0.000 0.296 54 F C 1.582 177.214 175.800 -0.281 0.000 1.122 54 F CA 1.705 59.534 58.000 -0.284 0.000 1.201 54 F CB -0.382 38.309 39.000 -0.514 0.000 0.978 54 F HN 0.148 nan 8.300 nan 0.000 0.472 55 W N 0.715 122.148 121.300 0.222 0.000 2.425 55 W HA -0.070 4.590 4.660 0.000 0.000 0.277 55 W C 2.363 179.001 176.519 0.198 0.000 1.231 55 W CA 0.998 58.437 57.345 0.157 0.000 1.248 55 W CB -0.292 29.204 29.460 0.060 0.000 1.117 55 W HN 0.064 nan 8.180 nan 0.000 0.568 56 E N -0.685 119.685 120.200 0.284 0.000 2.158 56 E HA -0.113 4.237 4.350 0.000 0.000 0.191 56 E C 1.968 178.623 176.600 0.092 0.000 0.982 56 E CA 1.347 57.854 56.400 0.179 0.000 0.823 56 E CB -0.184 29.570 29.700 0.090 0.000 0.766 56 E HN 0.126 nan 8.360 nan 0.000 0.468 57 T N 0.361 114.924 114.554 0.016 0.000 2.821 57 T HA -0.169 4.181 4.350 0.000 0.000 0.267 57 T C 1.192 175.864 174.700 -0.047 0.000 1.046 57 T CA 1.076 63.140 62.100 -0.060 0.000 1.139 57 T CB -0.278 68.504 68.868 -0.143 0.000 0.871 57 T HN 0.412 nan 8.240 nan 0.000 0.454 58 W N 1.628 122.783 121.300 -0.241 0.000 2.388 58 W HA -0.011 4.649 4.660 0.000 0.000 0.294 58 W C 1.785 178.296 176.519 -0.013 0.000 1.212 58 W CA 0.297 57.533 57.345 -0.181 0.000 1.271 58 W CB -0.547 28.793 29.460 -0.200 0.000 1.126 58 W HN 0.140 nan 8.180 nan 0.000 0.535 59 L N 1.748 123.057 121.223 0.144 0.000 1.989 59 L HA -0.006 4.334 4.340 0.000 0.000 0.211 59 L C 2.467 179.210 176.870 -0.212 0.000 1.071 59 L CA 2.833 57.614 54.840 -0.098 0.000 0.749 59 L CB -1.554 40.568 42.059 0.105 0.000 0.890 59 L HN 0.140 nan 8.230 nan 0.000 0.431 60 G N -1.545 107.190 108.800 -0.108 0.000 2.469 60 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 60 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 60 G C 1.591 176.407 174.900 -0.140 0.000 1.150 60 G CA 1.062 46.105 45.100 -0.095 0.000 0.763 60 G HN 0.510 nan 8.290 nan 0.000 0.561 61 S N 0.225 115.802 115.700 -0.204 0.000 2.382 61 S HA -0.104 4.366 4.470 0.000 0.000 0.228 61 S C 2.454 176.898 174.600 -0.261 0.000 1.027 61 S CA 1.214 59.288 58.200 -0.210 0.000 0.991 61 S CB -0.158 62.906 63.200 -0.228 0.000 0.823 61 S HN 0.335 nan 8.310 nan 0.000 0.469 62 Q N 0.403 119.945 119.800 -0.430 0.000 2.123 62 Q HA 0.014 4.354 4.340 0.000 0.000 0.199 62 Q C 2.495 178.385 176.000 -0.183 0.000 0.966 62 Q CA 0.856 56.423 55.803 -0.394 0.000 0.845 62 Q CB -1.007 27.333 28.738 -0.663 0.000 0.907 62 Q HN 0.566 nan 8.270 nan 0.000 0.439 63 C N 0.520 119.730 119.300 -0.149 0.000 2.446 63 C HA -0.079 4.381 4.460 0.000 0.000 0.277 63 C C 2.773 177.774 174.990 0.018 0.000 1.275 63 C CA 0.742 59.730 59.018 -0.049 0.000 1.727 63 C CB -0.750 26.967 27.740 -0.039 0.000 2.010 63 C HN 0.445 nan 8.230 nan 0.000 0.486 64 R N 0.983 121.473 120.500 -0.017 0.000 2.081 64 R HA -0.061 4.279 4.340 0.000 0.000 0.235 64 R C 1.824 178.126 176.300 0.004 0.000 1.131 64 R CA 1.634 57.736 56.100 0.003 0.000 0.960 64 R CB -1.001 29.289 30.300 -0.017 0.000 0.856 64 R HN 0.290 nan 8.270 nan 0.000 0.436 65 L N 0.207 121.419 121.223 -0.019 0.000 2.131 65 L HA -0.102 4.238 4.340 0.000 0.000 0.210 65 L C 2.158 179.030 176.870 0.003 0.000 1.092 65 L CA 2.087 56.916 54.840 -0.018 0.000 0.759 65 L CB -1.274 40.762 42.059 -0.038 0.000 0.903 65 L HN 0.410 nan 8.230 nan 0.000 0.435 66 H N -0.051 118.987 119.070 -0.053 0.000 2.321 66 H HA -0.155 4.401 4.556 0.000 0.000 0.300 66 H C 2.097 177.410 175.328 -0.025 0.000 1.087 66 H CA 2.132 58.157 56.048 -0.039 0.000 1.319 66 H CB 0.263 29.999 29.762 -0.043 0.000 1.379 66 H HN 0.417 nan 8.280 nan 0.000 0.501 67 E N -0.065 120.161 120.200 0.044 0.000 2.106 67 E HA -0.119 4.231 4.350 0.000 0.000 0.192 67 E C 2.278 178.850 176.600 -0.047 0.000 0.984 67 E CA 1.091 57.493 56.400 0.003 0.000 0.806 67 E CB 0.020 29.758 29.700 0.064 0.000 0.750 67 E HN 0.480 nan 8.360 nan 0.000 0.458 68 L N 0.124 121.324 121.223 -0.038 0.000 2.156 68 L HA -0.108 4.232 4.340 0.000 0.000 0.208 68 L C 2.564 179.395 176.870 -0.065 0.000 1.095 68 L CA 0.854 55.670 54.840 -0.039 0.000 0.770 68 L CB -0.093 41.950 42.059 -0.026 0.000 0.914 68 L HN -0.012 nan 8.230 nan 0.000 0.439 69 R N -0.378 120.061 120.500 -0.101 0.000 2.075 69 R HA -0.051 4.289 4.340 0.000 0.000 0.226 69 R C 1.663 177.869 176.300 -0.157 0.000 1.114 69 R CA 0.874 56.904 56.100 -0.118 0.000 0.972 69 R CB 0.280 30.507 30.300 -0.121 0.000 0.869 69 R HN 0.146 nan 8.270 nan 0.000 0.437 70 E N 0.107 120.154 120.200 -0.256 0.000 2.481 70 E HA 0.048 4.398 4.350 0.000 0.000 0.198 70 E C -0.341 176.176 176.600 -0.139 0.000 1.027 70 E CA 0.040 56.296 56.400 -0.240 0.000 0.900 70 E CB 0.719 30.152 29.700 -0.445 0.000 0.993 70 E HN 0.110 nan 8.360 nan 0.000 0.482 71 K N 1.222 121.560 120.400 -0.104 0.000 3.071 71 K HA -0.238 4.082 4.320 0.000 0.000 0.262 71 K C -0.105 176.472 176.600 -0.038 0.000 0.977 71 K CA 0.985 57.240 56.287 -0.054 0.000 0.721 71 K CB -1.008 31.467 32.500 -0.041 0.000 1.293 71 K HN 0.209 nan 8.250 nan 0.000 0.475 72 E N -0.235 119.945 120.200 -0.034 0.000 2.380 72 E HA 0.248 4.598 4.350 0.000 0.000 0.281 72 E C -1.199 175.444 176.600 0.072 0.000 0.999 72 E CA -0.954 55.450 56.400 0.008 0.000 0.800 72 E CB 1.341 31.051 29.700 0.016 0.000 1.228 72 E HN 0.220 nan 8.360 nan 0.000 0.436 73 R N 3.235 123.760 120.500 0.041 0.000 2.449 73 R HA 0.180 4.520 4.340 0.000 0.000 0.296 73 R C 0.275 176.625 176.300 0.084 0.000 1.047 73 R CA -0.142 55.984 56.100 0.044 0.000 1.018 73 R CB 0.267 30.512 30.300 -0.093 0.000 0.962 73 R HN 0.541 nan 8.270 nan 0.000 0.428 74 I N 3.453 124.081 120.570 0.097 0.000 2.815 74 I HA -0.105 4.065 4.170 0.000 0.000 0.291 74 I C 0.182 176.243 176.117 -0.092 0.000 1.209 74 I CA 0.718 61.937 61.300 -0.136 0.000 1.431 74 I CB 0.760 38.608 38.000 -0.253 0.000 1.351 74 I HN 0.733 nan 8.210 nan 0.000 0.585 75 S N 5.422 121.047 115.700 -0.125 0.000 2.592 75 S HA 0.194 4.664 4.470 0.000 0.000 0.271 75 S C 1.098 175.679 174.600 -0.031 0.000 1.326 75 S CA -0.606 57.569 58.200 -0.042 0.000 1.024 75 S CB 1.578 64.762 63.200 -0.027 0.000 0.921 75 S HN 0.550 nan 8.310 nan 0.000 0.527 76 V N 2.313 122.257 119.914 0.050 0.000 2.407 76 V HA -0.175 3.945 4.120 0.000 0.000 0.248 76 V C 2.890 178.984 176.094 -0.000 0.000 1.055 76 V CA 2.287 64.645 62.300 0.096 0.000 1.049 76 V CB -1.817 30.137 31.823 0.218 0.000 0.662 76 V HN 1.022 nan 8.190 nan 0.000 0.455 77 A N 0.098 122.908 122.820 -0.017 0.000 1.873 77 A HA -0.071 4.249 4.320 0.000 0.000 0.215 77 A C 2.438 179.831 177.584 -0.319 0.000 1.186 77 A CA 2.016 53.865 52.037 -0.314 0.000 0.616 77 A CB -0.815 18.151 19.000 -0.057 0.000 0.823 77 A HN 0.556 nan 8.150 nan 0.000 0.442 78 A N -0.233 122.474 122.820 -0.188 0.000 1.930 78 A HA 0.197 4.517 4.320 0.000 0.000 0.217 78 A C 2.488 179.955 177.584 -0.195 0.000 1.175 78 A CA 2.014 53.936 52.037 -0.191 0.000 0.627 78 A CB -0.961 17.910 19.000 -0.214 0.000 0.815 78 A HN 1.015 nan 8.150 nan 0.000 0.443 79 A N 0.393 123.105 122.820 -0.181 0.000 1.877 79 A HA -0.099 4.221 4.320 0.000 0.000 0.216 79 A C 2.543 180.056 177.584 -0.118 0.000 1.186 79 A CA 2.388 54.343 52.037 -0.137 0.000 0.620 79 A CB -1.025 17.924 19.000 -0.086 0.000 0.822 79 A HN 1.013 nan 8.150 nan 0.000 0.443 80 S N -0.361 115.237 115.700 -0.170 0.000 2.382 80 S HA -0.170 4.300 4.470 0.000 0.000 0.228 80 S C 1.895 176.386 174.600 -0.180 0.000 1.027 80 S CA 1.622 59.712 58.200 -0.183 0.000 0.991 80 S CB -0.329 62.673 63.200 -0.329 0.000 0.823 80 S HN 0.558 nan 8.310 nan 0.000 0.469 81 K N 0.248 120.516 120.400 -0.220 0.000 2.288 81 K HA 0.099 4.419 4.320 0.000 0.000 0.201 81 K C 1.829 178.393 176.600 -0.060 0.000 1.048 81 K CA 0.791 56.987 56.287 -0.151 0.000 0.956 81 K CB -0.147 32.257 32.500 -0.161 0.000 0.746 81 K HN 0.328 nan 8.250 nan 0.000 0.461 82 I N 1.085 121.631 120.570 -0.040 0.000 2.142 82 I HA -0.269 3.901 4.170 0.000 0.000 0.240 82 I C 2.249 178.458 176.117 0.154 0.000 1.078 82 I CA 0.979 62.307 61.300 0.047 0.000 1.343 82 I CB -0.939 37.054 38.000 -0.012 0.000 1.046 82 I HN 0.230 nan 8.210 nan 0.000 0.405 83 L N 0.668 121.968 121.223 0.128 0.000 1.989 83 L HA -0.222 4.118 4.340 0.000 0.000 0.211 83 L C 2.843 179.737 176.870 0.039 0.000 1.071 83 L CA 2.189 57.123 54.840 0.156 0.000 0.749 83 L CB -0.940 41.176 42.059 0.096 0.000 0.890 83 L HN 0.198 nan 8.230 nan 0.000 0.431 84 S N -0.555 115.139 115.700 -0.010 0.000 2.365 84 S HA -0.271 4.199 4.470 0.000 0.000 0.225 84 S C 1.863 176.468 174.600 0.009 0.000 1.039 84 S CA 2.128 60.309 58.200 -0.031 0.000 1.033 84 S CB -0.608 62.553 63.200 -0.065 0.000 0.887 84 S HN 0.718 nan 8.310 nan 0.000 0.447 85 N N 0.719 119.432 118.700 0.021 0.000 2.244 85 N HA -0.036 4.704 4.740 0.000 0.000 0.183 85 N C 1.821 177.378 175.510 0.078 0.000 1.016 85 N CA 0.954 54.039 53.050 0.057 0.000 0.866 85 N CB -0.165 38.350 38.487 0.046 0.000 0.980 85 N HN 0.310 nan 8.380 nan 0.000 0.430 86 L N 1.246 122.494 121.223 0.041 0.000 1.988 86 L HA -0.066 4.274 4.340 0.000 0.000 0.207 86 L C 2.089 178.866 176.870 -0.154 0.000 1.071 86 L CA 1.518 56.301 54.840 -0.095 0.000 0.744 86 L CB -1.017 40.890 42.059 -0.252 0.000 0.893 86 L HN -0.002 nan 8.230 nan 0.000 0.433 87 V N -0.260 119.535 119.914 -0.197 0.000 2.453 87 V HA -0.357 3.763 4.120 0.000 0.000 0.252 87 V C 2.420 178.502 176.094 -0.021 0.000 1.068 87 V CA 2.183 64.369 62.300 -0.190 0.000 1.070 87 V CB -0.659 31.067 31.823 -0.161 0.000 0.664 87 V HN 0.619 nan 8.190 nan 0.000 0.461 88 Y N -0.161 120.089 120.300 -0.084 0.000 2.263 88 Y HA -0.197 4.353 4.550 0.000 0.000 0.292 88 Y C 2.641 178.504 175.900 -0.062 0.000 1.130 88 Y CA 1.517 59.582 58.100 -0.057 0.000 1.179 88 Y CB 0.068 38.500 38.460 -0.047 0.000 0.998 88 Y HN 0.225 nan 8.280 nan 0.000 0.532 89 Q N -0.514 119.253 119.800 -0.055 0.000 2.181 89 Q HA -0.222 4.118 4.340 0.000 0.000 0.205 89 Q C 1.380 177.181 176.000 -0.333 0.000 0.980 89 Q CA 1.652 57.331 55.803 -0.207 0.000 0.862 89 Q CB -0.571 28.044 28.738 -0.206 0.000 0.905 89 Q HN 0.682 nan 8.270 nan 0.000 0.429 90 Y N 0.403 120.545 120.300 -0.263 0.000 2.490 90 Y HA 0.107 4.657 4.550 0.000 0.000 0.281 90 Y C 0.735 176.503 175.900 -0.220 0.000 1.174 90 Y CA -0.242 57.718 58.100 -0.234 0.000 1.295 90 Y CB 0.243 38.542 38.460 -0.267 0.000 1.062 90 Y HN -0.128 nan 8.280 nan 0.000 0.522 91 K N 0.489 120.787 120.400 -0.170 0.000 2.491 91 K HA 0.089 4.410 4.320 0.000 0.000 0.279 91 K C 1.203 177.720 176.600 -0.137 0.000 1.026 91 K CA 1.312 57.488 56.287 -0.185 0.000 1.070 91 K CB -0.150 32.130 32.500 -0.366 0.000 0.887 91 K HN 0.549 nan 8.250 nan 0.000 0.481 92 G N 2.480 111.234 108.800 -0.077 0.000 2.258 92 G HA2 -0.342 3.618 3.960 0.000 0.000 0.233 92 G HA3 -0.342 3.618 3.960 0.000 0.000 0.233 92 G C 0.823 175.704 174.900 -0.032 0.000 1.006 92 G CA 0.360 45.426 45.100 -0.056 0.000 0.620 92 G HN 0.758 nan 8.290 nan 0.000 0.511 93 A N 0.084 122.896 122.820 -0.014 0.000 2.119 93 A HA 0.518 4.838 4.320 0.000 0.000 0.217 93 A C 2.613 180.204 177.584 0.011 0.000 1.153 93 A CA 2.361 54.408 52.037 0.017 0.000 0.692 93 A CB -0.458 18.596 19.000 0.090 0.000 0.799 93 A HN 2.531 nan 8.150 nan 0.000 0.458 94 G N -1.893 106.905 108.800 -0.003 0.000 2.192 94 G HA2 -0.138 3.822 3.960 0.000 0.000 0.193 94 G HA3 -0.138 3.822 3.960 0.000 0.000 0.193 94 G C 0.072 174.960 174.900 -0.020 0.000 0.999 94 G CA -0.082 45.011 45.100 -0.011 0.000 0.659 94 G HN 0.331 nan 8.290 nan 0.000 0.503 95 L N 1.370 122.572 121.223 -0.035 0.000 2.485 95 L HA 0.484 4.824 4.340 0.000 0.000 0.275 95 L C 0.784 177.632 176.870 -0.037 0.000 1.207 95 L CA 0.596 55.402 54.840 -0.057 0.000 0.855 95 L CB 1.382 43.360 42.059 -0.136 0.000 1.114 95 L HN 0.231 nan 8.230 nan 0.000 0.485 96 S N 5.879 121.566 115.700 -0.021 0.000 2.745 96 S HA 0.696 5.166 4.470 0.000 0.000 0.283 96 S C -0.652 173.946 174.600 -0.005 0.000 1.170 96 S CA -0.802 57.391 58.200 -0.012 0.000 1.119 96 S CB 0.298 63.493 63.200 -0.008 0.000 1.035 96 S HN 0.548 nan 8.310 nan 0.000 0.483 97 M N 2.891 122.481 119.600 -0.016 0.000 2.365 97 M HA 0.619 5.099 4.480 0.000 0.000 0.288 97 M C -0.565 175.704 176.300 -0.052 0.000 1.152 97 M CA -0.856 54.433 55.300 -0.019 0.000 0.948 97 M CB 1.517 34.113 32.600 -0.007 0.000 1.729 97 M HN 0.511 nan 8.290 nan 0.000 0.487 98 G N 1.381 110.156 108.800 -0.041 0.000 2.660 98 G HA2 0.596 4.556 3.960 0.000 0.000 0.305 98 G HA3 0.596 4.556 3.960 0.000 0.000 0.305 98 G C -1.262 173.580 174.900 -0.097 0.000 1.329 98 G CA -0.312 44.744 45.100 -0.073 0.000 1.000 98 G HN 0.782 nan 8.290 nan 0.000 0.514 99 T N 1.250 115.668 114.554 -0.226 0.000 2.916 99 T HA 0.749 5.099 4.350 0.000 0.000 0.292 99 T C -0.607 173.988 174.700 -0.175 0.000 1.064 99 T CA -0.579 61.431 62.100 -0.151 0.000 1.011 99 T CB 1.555 70.357 68.868 -0.110 0.000 1.152 99 T HN 0.370 nan 8.240 nan 0.000 0.510 100 M N 3.322 122.882 119.600 -0.068 0.000 2.165 100 M HA 0.524 5.004 4.480 0.000 0.000 0.283 100 M C -1.703 174.606 176.300 0.014 0.000 0.978 100 M CA -0.673 54.617 55.300 -0.016 0.000 0.948 100 M CB 1.328 33.957 32.600 0.047 0.000 1.599 100 M HN 0.348 nan 8.290 nan 0.000 0.450 101 I N 4.344 124.948 120.570 0.057 0.000 2.306 101 I HA 0.319 4.489 4.170 0.000 0.000 0.288 101 I C -0.874 175.326 176.117 0.139 0.000 1.036 101 I CA -0.875 60.473 61.300 0.079 0.000 1.221 101 I CB 0.541 38.585 38.000 0.073 0.000 1.385 101 I HN 0.645 nan 8.210 nan 0.000 0.472 102 C N 4.880 124.243 119.300 0.104 0.000 2.345 102 C HA 0.973 5.433 4.460 0.000 0.000 0.323 102 C C 0.734 175.819 174.990 0.158 0.000 1.276 102 C CA -0.608 58.488 59.018 0.131 0.000 1.543 102 C CB 0.476 28.278 27.740 0.104 0.000 2.211 102 C HN 0.946 nan 8.230 nan 0.000 0.493 103 G N 0.814 109.726 108.800 0.187 0.000 2.663 103 G HA2 0.636 4.596 3.960 0.000 0.000 0.299 103 G HA3 0.636 4.596 3.960 0.000 0.000 0.299 103 G C -2.425 172.630 174.900 0.259 0.000 1.372 103 G CA -0.263 44.984 45.100 0.246 0.000 0.781 103 G HN 0.480 nan 8.290 nan 0.000 0.491 104 Y N 0.887 121.295 120.300 0.180 0.000 2.333 104 Y HA 0.515 5.065 4.550 0.000 0.000 0.324 104 Y C 0.941 176.876 175.900 0.058 0.000 1.033 104 Y CA -0.327 57.853 58.100 0.134 0.000 1.224 104 Y CB 1.753 40.308 38.460 0.159 0.000 1.120 104 Y HN 0.836 nan 8.280 nan 0.000 0.457 105 T N -0.885 113.864 114.554 0.325 0.000 3.518 105 T HA 0.167 4.518 4.350 0.000 0.000 0.211 105 T C 0.799 175.626 174.700 0.212 0.000 0.940 105 T CA 0.812 63.012 62.100 0.165 0.000 1.307 105 T CB -0.008 68.901 68.868 0.069 0.000 1.392 105 T HN 0.515 nan 8.240 nan 0.000 0.382 106 E N 1.148 121.392 120.200 0.073 0.000 3.820 106 E HA -0.268 4.082 4.350 0.000 0.000 0.244 106 E C 1.139 177.752 176.600 0.022 0.000 0.698 106 E CA 1.235 57.671 56.400 0.059 0.000 0.976 106 E CB -2.156 27.592 29.700 0.079 0.000 1.529 106 E HN 1.223 nan 8.360 nan 0.000 0.419 107 G N 0.441 109.260 108.800 0.033 0.000 2.598 107 G HA2 -0.269 3.692 3.960 0.000 0.000 0.244 107 G HA3 -0.269 3.692 3.960 0.000 0.000 0.244 107 G C -2.526 172.062 174.900 -0.519 0.000 1.302 107 G CA -0.302 44.706 45.100 -0.153 0.000 0.903 107 G HN 0.126 nan 8.290 nan 0.000 0.575 108 P HA 0.413 nan 4.420 nan 0.000 0.267 108 P C -0.174 177.040 177.300 -0.143 0.000 1.205 108 P CA 0.664 63.450 63.100 -0.523 0.000 0.765 108 P CB 1.022 32.535 31.700 -0.312 0.000 0.828 109 T N 3.850 118.380 114.554 -0.040 0.000 2.993 109 T HA 0.597 4.947 4.350 0.000 0.000 0.312 109 T C -0.493 174.252 174.700 0.074 0.000 1.115 109 T CA -0.337 61.777 62.100 0.023 0.000 1.027 109 T CB 0.763 69.675 68.868 0.073 0.000 1.116 109 T HN 0.138 nan 8.240 nan 0.000 0.464 110 I N 2.440 123.027 120.570 0.028 0.000 2.533 110 I HA 0.513 4.683 4.170 0.000 0.000 0.290 110 I C -1.509 174.609 176.117 0.001 0.000 1.056 110 I CA -0.957 60.412 61.300 0.114 0.000 1.057 110 I CB 1.993 40.131 38.000 0.229 0.000 1.240 110 I HN 0.567 nan 8.210 nan 0.000 0.423 111 Y N 4.710 125.092 120.300 0.137 0.000 2.361 111 Y HA 0.360 4.910 4.550 0.000 0.000 0.337 111 Y C -0.650 175.199 175.900 -0.086 0.000 0.965 111 Y CA -0.686 57.450 58.100 0.061 0.000 1.091 111 Y CB 1.964 40.442 38.460 0.030 0.000 1.182 111 Y HN 0.432 nan 8.280 nan 0.000 0.450 112 Y N 3.628 123.769 120.300 -0.265 0.000 2.313 112 Y HA 0.692 5.242 4.550 0.000 0.000 0.332 112 Y C -1.355 174.443 175.900 -0.169 0.000 1.071 112 Y CA -0.817 56.992 58.100 -0.485 0.000 1.169 112 Y CB 0.854 38.630 38.460 -1.140 0.000 1.192 112 Y HN 0.345 nan 8.280 nan 0.000 0.487 113 V N 7.042 126.516 119.914 -0.733 0.000 2.612 113 V HA 0.301 4.421 4.120 0.000 0.000 0.301 113 V C -1.204 174.501 176.094 -0.649 0.000 1.059 113 V CA -0.753 61.238 62.300 -0.516 0.000 0.886 113 V CB 1.728 33.417 31.823 -0.224 0.000 1.007 113 V HN 0.885 nan 8.190 nan 0.000 0.426 114 D N 2.350 122.439 120.400 -0.520 0.000 2.450 114 D HA 0.363 5.003 4.640 0.000 0.000 0.238 114 D C 0.970 177.193 176.300 -0.127 0.000 1.020 114 D CA -0.157 53.655 54.000 -0.314 0.000 1.010 114 D CB 1.693 42.369 40.800 -0.206 0.000 1.342 114 D HN 0.349 nan 8.370 nan 0.000 0.530 115 S N -0.788 114.864 115.700 -0.079 0.000 2.595 115 S HA -0.104 4.366 4.470 0.000 0.000 0.235 115 S C 0.656 175.250 174.600 -0.010 0.000 0.974 115 S CA 0.400 58.568 58.200 -0.054 0.000 0.942 115 S CB -0.319 62.849 63.200 -0.054 0.000 0.766 115 S HN 0.443 nan 8.310 nan 0.000 0.536 116 D N 1.428 121.840 120.400 0.020 0.000 2.323 116 D HA 0.218 4.858 4.640 0.000 0.000 0.209 116 D C 1.605 177.970 176.300 0.108 0.000 0.973 116 D CA 1.050 55.084 54.000 0.057 0.000 0.874 116 D CB -0.063 40.782 40.800 0.076 0.000 0.930 116 D HN 0.599 nan 8.370 nan 0.000 0.521 117 G N -0.148 108.707 108.800 0.093 0.000 2.184 117 G HA2 -0.223 3.737 3.960 0.000 0.000 0.206 117 G HA3 -0.223 3.737 3.960 0.000 0.000 0.206 117 G C 0.441 175.376 174.900 0.059 0.000 0.995 117 G CA 0.095 45.280 45.100 0.142 0.000 0.651 117 G HN 0.255 nan 8.290 nan 0.000 0.511 118 T N 0.946 115.540 114.554 0.068 0.000 2.814 118 T HA 0.499 4.849 4.350 0.000 0.000 0.297 118 T C 0.336 175.080 174.700 0.074 0.000 0.956 118 T CA 0.354 62.518 62.100 0.106 0.000 1.123 118 T CB 1.282 70.286 68.868 0.227 0.000 0.902 118 T HN 0.547 nan 8.240 nan 0.000 0.528 119 R N 3.701 124.260 120.500 0.097 0.000 2.483 119 R HA 0.596 4.936 4.340 0.000 0.000 0.303 119 R C -1.635 174.797 176.300 0.219 0.000 0.987 119 R CA -0.595 55.571 56.100 0.110 0.000 0.881 119 R CB 0.593 30.912 30.300 0.032 0.000 1.177 119 R HN 0.560 nan 8.270 nan 0.000 0.451 120 L N 3.670 125.072 121.223 0.298 0.000 2.408 120 L HA 0.518 4.858 4.340 0.000 0.000 0.268 120 L C -0.686 176.359 176.870 0.292 0.000 0.986 120 L CA -0.966 54.055 54.840 0.301 0.000 0.820 120 L CB 2.354 44.594 42.059 0.300 0.000 1.303 120 L HN 0.533 nan 8.230 nan 0.000 0.411 121 K N 1.411 121.910 120.400 0.164 0.000 2.183 121 K HA 0.788 5.108 4.320 0.000 0.000 0.274 121 K C -0.350 176.320 176.600 0.117 0.000 1.009 121 K CA -0.252 55.933 56.287 -0.170 0.000 0.888 121 K CB 1.663 33.917 32.500 -0.409 0.000 1.078 121 K HN 0.789 nan 8.250 nan 0.000 0.459 122 G N 1.856 110.766 108.800 0.183 0.000 2.600 122 G HA2 0.131 4.091 3.960 0.000 0.000 0.293 122 G HA3 0.131 4.091 3.960 0.000 0.000 0.293 122 G C -0.794 174.053 174.900 -0.089 0.000 1.408 122 G CA -0.556 44.511 45.100 -0.056 0.000 0.782 122 G HN 0.596 nan 8.290 nan 0.000 0.482 123 D N -0.863 119.426 120.400 -0.185 0.000 2.324 123 D HA 0.161 4.801 4.640 0.000 0.000 0.212 123 D C 0.701 176.941 176.300 -0.101 0.000 0.984 123 D CA 0.993 54.971 54.000 -0.037 0.000 0.885 123 D CB 1.006 41.835 40.800 0.049 0.000 0.996 123 D HN 0.266 nan 8.370 nan 0.000 0.505 124 I N 0.184 120.542 120.570 -0.353 0.000 2.533 124 I HA 0.351 4.521 4.170 0.000 0.000 0.290 124 I C -1.228 174.645 176.117 -0.407 0.000 1.056 124 I CA -0.664 60.482 61.300 -0.257 0.000 1.057 124 I CB 2.058 39.883 38.000 -0.291 0.000 1.240 124 I HN -0.315 nan 8.210 nan 0.000 0.423 125 F N 4.137 124.151 119.950 0.107 0.000 2.596 125 F HA 0.503 5.030 4.527 0.000 0.000 0.311 125 F C -0.628 175.132 175.800 -0.066 0.000 1.116 125 F CA -0.608 57.449 58.000 0.094 0.000 0.957 125 F CB 2.065 41.140 39.000 0.125 0.000 1.250 125 F HN 0.311 nan 8.300 nan 0.000 0.444 126 C N 3.067 122.322 119.300 -0.075 0.000 2.397 126 C HA 0.823 5.283 4.460 0.000 0.000 0.325 126 C C -0.704 174.241 174.990 -0.076 0.000 1.201 126 C CA -0.926 57.882 59.018 -0.350 0.000 1.377 126 C CB 1.112 28.158 27.740 -1.156 0.000 2.038 126 C HN 0.533 nan 8.230 nan 0.000 0.457 127 V N 3.197 123.133 119.914 0.037 0.000 2.588 127 V HA 1.014 5.134 4.120 0.000 0.000 0.304 127 V C 0.330 176.478 176.094 0.089 0.000 1.042 127 V CA 0.393 62.765 62.300 0.120 0.000 0.877 127 V CB 1.377 33.315 31.823 0.192 0.000 0.996 127 V HN 1.388 nan 8.190 nan 0.000 0.425 128 G N 2.837 111.697 108.800 0.101 0.000 2.357 128 G HA2 0.140 4.100 3.960 0.000 0.000 0.643 128 G HA3 0.140 4.100 3.960 0.000 0.000 0.643 128 G C 0.498 175.462 174.900 0.108 0.000 1.358 128 G CA 0.073 45.229 45.100 0.094 0.000 0.986 128 G HN 1.310 nan 8.290 nan 0.000 0.620 129 S N -1.259 114.513 115.700 0.121 0.000 2.440 129 S HA 0.092 4.562 4.470 0.000 0.000 0.238 129 S C 2.012 176.742 174.600 0.217 0.000 1.010 129 S CA 2.130 60.425 58.200 0.159 0.000 0.972 129 S CB -0.019 63.295 63.200 0.191 0.000 0.774 129 S HN 2.120 nan 8.310 nan 0.000 0.501 130 G N 1.211 110.144 108.800 0.221 0.000 3.393 130 G HA2 0.235 4.195 3.960 0.000 0.000 0.255 130 G HA3 0.235 4.195 3.960 0.000 0.000 0.255 130 G C 1.189 176.224 174.900 0.226 0.000 1.097 130 G CA 0.132 45.441 45.100 0.348 0.000 0.780 130 G HN 0.713 nan 8.290 nan 0.000 0.540 131 Q N 0.742 120.601 119.800 0.097 0.000 2.077 131 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 131 Q C 2.263 178.263 176.000 -0.001 0.000 0.989 131 Q CA 2.228 58.026 55.803 -0.007 0.000 0.853 131 Q CB -1.295 27.454 28.738 0.019 0.000 0.907 131 Q HN 0.326 nan 8.270 nan 0.000 0.418 132 T N -1.385 113.159 114.554 -0.016 0.000 2.759 132 T HA -0.157 4.193 4.350 0.000 0.000 0.269 132 T C 1.488 176.108 174.700 -0.135 0.000 1.042 132 T CA 1.264 63.322 62.100 -0.070 0.000 1.140 132 T CB -0.529 68.144 68.868 -0.325 0.000 0.864 132 T HN 0.298 nan 8.240 nan 0.000 0.455 133 F N 2.476 122.479 119.950 0.090 0.000 2.146 133 F HA 0.254 4.781 4.527 0.000 0.000 0.298 133 F C 3.025 178.859 175.800 0.056 0.000 1.096 133 F CA 0.455 58.497 58.000 0.071 0.000 1.275 133 F CB -1.241 37.797 39.000 0.063 0.000 1.008 133 F HN 0.279 nan 8.300 nan 0.000 0.480 134 A N -0.787 122.141 122.820 0.180 0.000 1.877 134 A HA -0.218 4.102 4.320 0.000 0.000 0.216 134 A C 2.115 179.717 177.584 0.030 0.000 1.186 134 A CA 1.435 53.506 52.037 0.058 0.000 0.620 134 A CB -1.522 17.454 19.000 -0.040 0.000 0.822 134 A HN 0.460 nan 8.150 nan 0.000 0.443 135 Y N -0.027 120.285 120.300 0.020 0.000 2.151 135 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 135 Y C 2.804 178.686 175.900 -0.030 0.000 1.166 135 Y CA 0.747 58.832 58.100 -0.025 0.000 1.163 135 Y CB -0.478 37.955 38.460 -0.047 0.000 0.974 135 Y HN 0.412 nan 8.280 nan 0.000 0.511 136 G N -0.801 108.095 108.800 0.159 0.000 2.440 136 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 136 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 136 G C 1.659 176.593 174.900 0.056 0.000 1.154 136 G CA 1.426 46.578 45.100 0.086 0.000 0.767 136 G HN 0.284 nan 8.290 nan 0.000 0.552 137 V N 0.268 120.214 119.914 0.054 0.000 2.346 137 V HA -0.014 4.106 4.120 0.000 0.000 0.244 137 V C 2.601 178.687 176.094 -0.013 0.000 1.037 137 V CA 1.373 63.679 62.300 0.011 0.000 1.029 137 V CB -0.308 31.518 31.823 0.006 0.000 0.663 137 V HN 0.328 nan 8.190 nan 0.000 0.454 138 L N 0.324 121.537 121.223 -0.018 0.000 2.017 138 L HA -0.173 4.167 4.340 0.000 0.000 0.208 138 L C 2.154 178.994 176.870 -0.050 0.000 1.073 138 L CA 2.077 56.868 54.840 -0.083 0.000 0.745 138 L CB -0.910 41.083 42.059 -0.111 0.000 0.894 138 L HN 0.306 nan 8.230 nan 0.000 0.432 139 D N -0.710 119.698 120.400 0.014 0.000 2.123 139 D HA -0.145 4.495 4.640 0.000 0.000 0.196 139 D C 2.061 178.373 176.300 0.020 0.000 0.992 139 D CA 1.669 55.677 54.000 0.014 0.000 0.833 139 D CB -0.069 40.739 40.800 0.014 0.000 0.954 139 D HN 0.556 nan 8.370 nan 0.000 0.455 140 S N -0.597 115.109 115.700 0.009 0.000 2.701 140 S HA 0.066 4.536 4.470 0.000 0.000 0.220 140 S C 0.706 175.305 174.600 -0.001 0.000 0.954 140 S CA -0.084 58.119 58.200 0.005 0.000 0.936 140 S CB -0.062 63.136 63.200 -0.003 0.000 0.777 140 S HN 0.091 nan 8.310 nan 0.000 0.518 141 N N -0.608 118.091 118.700 -0.003 0.000 2.110 141 N HA 0.221 4.961 4.740 0.000 0.000 0.230 141 N C -0.949 174.535 175.510 -0.044 0.000 1.353 141 N CA -0.457 52.579 53.050 -0.024 0.000 0.807 141 N CB 0.458 38.926 38.487 -0.033 0.000 1.244 141 N HN 0.496 nan 8.380 nan 0.000 0.504 142 Y N 1.659 121.876 120.300 -0.139 0.000 2.309 142 Y HA 0.537 5.087 4.550 0.000 0.000 0.327 142 Y C -0.645 175.221 175.900 -0.057 0.000 1.172 142 Y CA 0.065 58.060 58.100 -0.174 0.000 1.280 142 Y CB 0.589 38.914 38.460 -0.225 0.000 1.234 142 Y HN -0.248 nan 8.280 nan 0.000 0.512 143 K N 5.769 125.588 120.400 -0.967 0.000 2.525 143 K HA 0.058 4.378 4.320 0.000 0.000 0.254 143 K C -0.398 175.769 176.600 -0.722 0.000 0.934 143 K CA -0.682 55.248 56.287 -0.596 0.000 0.802 143 K CB 0.625 32.987 32.500 -0.230 0.000 1.295 143 K HN 0.836 nan 8.250 nan 0.000 0.433 144 W N 3.539 124.591 121.300 -0.414 0.000 2.392 144 W HA -0.078 4.582 4.660 0.000 0.000 0.279 144 W C -0.686 175.836 176.519 0.005 0.000 1.225 144 W CA 1.393 58.679 57.345 -0.098 0.000 1.233 144 W CB 0.531 30.018 29.460 0.045 0.000 1.122 144 W HN 0.524 nan 8.180 nan 0.000 0.561 145 D N 2.036 122.452 120.400 0.026 0.000 3.168 145 D HA 0.122 4.762 4.640 0.000 0.000 0.255 145 D C -0.331 175.976 176.300 0.011 0.000 1.314 145 D CA 0.083 54.101 54.000 0.029 0.000 0.900 145 D CB 0.130 40.988 40.800 0.097 0.000 1.072 145 D HN -0.040 nan 8.370 nan 0.000 0.487 146 L N 0.799 122.057 121.223 0.059 0.000 2.375 146 L HA 0.208 4.548 4.340 0.000 0.000 0.268 146 L C 0.898 177.898 176.870 0.217 0.000 1.058 146 L CA -0.488 54.410 54.840 0.097 0.000 0.803 146 L CB 1.449 43.527 42.059 0.031 0.000 1.212 146 L HN -0.011 nan 8.230 nan 0.000 0.451 147 S N 0.265 116.046 115.700 0.135 0.000 2.584 147 S HA 0.229 4.699 4.470 0.000 0.000 0.273 147 S C 1.165 175.890 174.600 0.208 0.000 1.311 147 S CA -0.811 57.473 58.200 0.139 0.000 1.034 147 S CB 1.127 64.361 63.200 0.057 0.000 0.939 147 S HN 0.341 nan 8.310 nan 0.000 0.513 148 V N 1.893 121.936 119.914 0.215 0.000 2.636 148 V HA -0.202 3.918 4.120 0.000 0.000 0.258 148 V C 2.597 178.648 176.094 -0.072 0.000 1.092 148 V CA 2.418 64.786 62.300 0.114 0.000 1.110 148 V CB -1.130 30.723 31.823 0.049 0.000 0.685 148 V HN 1.041 nan 8.190 nan 0.000 0.481 149 E N -0.442 119.751 120.200 -0.011 0.000 2.060 149 E HA -0.173 4.177 4.350 0.000 0.000 0.189 149 E C 1.845 178.434 176.600 -0.019 0.000 0.974 149 E CA 1.060 57.441 56.400 -0.030 0.000 0.808 149 E CB 0.041 29.737 29.700 -0.007 0.000 0.768 149 E HN 0.571 nan 8.360 nan 0.000 0.453 150 D N 0.432 120.831 120.400 -0.001 0.000 2.097 150 D HA -0.093 4.547 4.640 0.000 0.000 0.197 150 D C 1.808 178.119 176.300 0.018 0.000 0.984 150 D CA 1.305 55.318 54.000 0.022 0.000 0.826 150 D CB -0.339 40.466 40.800 0.007 0.000 0.973 150 D HN 0.238 nan 8.370 nan 0.000 0.460 151 A N 0.863 123.630 122.820 -0.089 0.000 1.883 151 A HA -0.169 4.151 4.320 0.000 0.000 0.217 151 A C 2.399 179.924 177.584 -0.098 0.000 1.186 151 A CA 1.078 52.998 52.037 -0.196 0.000 0.624 151 A CB -0.949 17.469 19.000 -0.969 0.000 0.822 151 A HN 0.228 nan 8.150 nan 0.000 0.444 152 L N -2.236 118.867 121.223 -0.201 0.000 2.043 152 L HA -0.248 4.092 4.340 0.000 0.000 0.212 152 L C 2.606 179.447 176.870 -0.050 0.000 1.075 152 L CA 2.154 56.885 54.840 -0.183 0.000 0.752 152 L CB -0.555 41.341 42.059 -0.272 0.000 0.891 152 L HN 0.658 nan 8.230 nan 0.000 0.432 153 Y N -0.007 120.232 120.300 -0.102 0.000 2.163 153 Y HA -0.313 4.237 4.550 0.000 0.000 0.288 153 Y C 2.413 178.293 175.900 -0.032 0.000 1.136 153 Y CA 1.612 59.667 58.100 -0.074 0.000 1.147 153 Y CB -0.100 38.315 38.460 -0.075 0.000 0.987 153 Y HN 0.058 nan 8.280 nan 0.000 0.509 154 L N 0.653 121.868 121.223 -0.014 0.000 2.013 154 L HA -0.111 4.229 4.340 0.000 0.000 0.212 154 L C 2.428 179.256 176.870 -0.071 0.000 1.073 154 L CA 2.410 57.202 54.840 -0.080 0.000 0.753 154 L CB -1.447 40.585 42.059 -0.044 0.000 0.890 154 L HN 0.350 nan 8.230 nan 0.000 0.432 155 G N -0.718 108.142 108.800 0.100 0.000 2.514 155 G HA2 -0.378 3.582 3.960 0.000 0.000 0.217 155 G HA3 -0.378 3.582 3.960 0.000 0.000 0.217 155 G C 1.706 176.607 174.900 0.002 0.000 1.198 155 G CA 0.989 46.191 45.100 0.170 0.000 0.780 155 G HN 0.471 nan 8.290 nan 0.000 0.565 156 K N 0.200 120.545 120.400 -0.091 0.000 2.044 156 K HA -0.193 4.127 4.320 0.000 0.000 0.210 156 K C 2.598 179.080 176.600 -0.197 0.000 1.049 156 K CA 1.612 57.821 56.287 -0.131 0.000 0.927 156 K CB -0.144 32.228 32.500 -0.213 0.000 0.713 156 K HN 0.168 nan 8.250 nan 0.000 0.443 157 R N 0.781 121.046 120.500 -0.391 0.000 2.092 157 R HA 0.008 4.348 4.340 0.000 0.000 0.231 157 R C 2.119 178.353 176.300 -0.111 0.000 1.119 157 R CA 1.859 57.756 56.100 -0.338 0.000 0.970 157 R CB -0.609 29.356 30.300 -0.558 0.000 0.864 157 R HN 0.129 nan 8.270 nan 0.000 0.440 158 S N 0.317 115.969 115.700 -0.079 0.000 2.368 158 S HA -0.059 4.411 4.470 0.000 0.000 0.225 158 S C 1.730 176.356 174.600 0.043 0.000 1.030 158 S CA 1.219 59.416 58.200 -0.004 0.000 0.999 158 S CB -0.198 63.002 63.200 0.000 0.000 0.844 158 S HN 0.213 nan 8.310 nan 0.000 0.459 159 I N 1.206 121.798 120.570 0.037 0.000 2.315 159 I HA -0.087 4.083 4.170 0.000 0.000 0.248 159 I C 2.233 178.392 176.117 0.070 0.000 1.117 159 I CA 0.838 62.173 61.300 0.060 0.000 1.404 159 I CB -1.254 36.782 38.000 0.061 0.000 1.071 159 I HN 0.267 nan 8.210 nan 0.000 0.419 160 L N 1.621 122.881 121.223 0.062 0.000 1.989 160 L HA -0.180 4.160 4.340 0.000 0.000 0.211 160 L C 2.675 179.657 176.870 0.187 0.000 1.071 160 L CA 2.344 57.243 54.840 0.098 0.000 0.749 160 L CB -0.956 41.163 42.059 0.100 0.000 0.890 160 L HN 0.210 nan 8.230 nan 0.000 0.431 161 A N -0.431 122.529 122.820 0.233 0.000 1.884 161 A HA -0.282 4.038 4.320 0.000 0.000 0.219 161 A C 2.463 180.162 177.584 0.191 0.000 1.197 161 A CA 2.727 54.939 52.037 0.293 0.000 0.637 161 A CB -1.446 17.665 19.000 0.184 0.000 0.827 161 A HN 0.643 nan 8.150 nan 0.000 0.450 162 A N -0.504 122.405 122.820 0.148 0.000 1.902 162 A HA 0.157 4.477 4.320 0.000 0.000 0.217 162 A C 2.533 180.100 177.584 -0.028 0.000 1.181 162 A CA 2.262 54.361 52.037 0.103 0.000 0.623 162 A CB -1.097 18.008 19.000 0.175 0.000 0.818 162 A HN 1.234 nan 8.150 nan 0.000 0.443 163 A N -1.053 121.775 122.820 0.013 0.000 1.940 163 A HA -0.195 4.125 4.320 0.000 0.000 0.219 163 A C 2.031 179.556 177.584 -0.098 0.000 1.176 163 A CA 2.242 54.257 52.037 -0.035 0.000 0.631 163 A CB -0.793 18.198 19.000 -0.014 0.000 0.814 163 A HN 0.763 nan 8.150 nan 0.000 0.446 164 H N -0.597 118.362 119.070 -0.186 0.000 2.299 164 H HA 0.034 4.590 4.556 0.000 0.000 0.302 164 H C 2.200 177.339 175.328 -0.316 0.000 1.078 164 H CA 1.835 57.721 56.048 -0.270 0.000 1.323 164 H CB 0.015 29.685 29.762 -0.154 0.000 1.381 164 H HN 0.222 nan 8.280 nan 0.000 0.498 165 R N 0.395 120.583 120.500 -0.521 0.000 2.127 165 R HA 0.020 4.360 4.340 0.000 0.000 0.217 165 R C -0.007 175.766 176.300 -0.879 0.000 1.074 165 R CA 0.558 56.149 56.100 -0.848 0.000 0.991 165 R CB -0.516 29.075 30.300 -1.180 0.000 0.895 165 R HN 0.381 nan 8.270 nan 0.000 0.450 166 D N 0.353 120.311 120.400 -0.737 0.000 2.316 166 D HA 0.192 4.832 4.640 0.000 0.000 0.245 166 D C 0.718 176.856 176.300 -0.271 0.000 1.171 166 D CA -0.061 53.740 54.000 -0.332 0.000 0.856 166 D CB 1.533 42.326 40.800 -0.012 0.000 1.090 166 D HN 0.060 nan 8.370 nan 0.000 0.476 167 A N 3.849 126.461 122.820 -0.346 0.000 2.070 167 A HA -0.176 4.144 4.320 0.000 0.000 0.220 167 A C 1.056 178.335 177.584 -0.509 0.000 1.159 167 A CA 1.023 52.768 52.037 -0.487 0.000 0.656 167 A CB -0.528 18.076 19.000 -0.662 0.000 0.800 167 A HN 0.675 nan 8.150 nan 0.000 0.453 168 Y N 0.043 120.328 120.300 -0.026 0.000 2.461 168 Y HA 0.316 4.866 4.550 0.000 0.000 0.277 168 Y C 0.677 176.572 175.900 -0.009 0.000 1.182 168 Y CA -0.398 57.696 58.100 -0.010 0.000 1.276 168 Y CB -0.039 38.434 38.460 0.021 0.000 1.087 168 Y HN 0.092 nan 8.280 nan 0.000 0.519 169 S N -0.810 114.920 115.700 0.051 0.000 2.566 169 S HA 0.861 5.332 4.470 0.000 0.000 0.298 169 S C 0.286 174.872 174.600 -0.024 0.000 1.083 169 S CA -0.222 58.000 58.200 0.037 0.000 0.978 169 S CB 2.102 65.334 63.200 0.053 0.000 1.073 169 S HN 0.465 nan 8.310 nan 0.000 0.491 170 G N -0.209 108.583 108.800 -0.012 0.000 2.368 170 G HA2 0.515 4.475 3.960 0.000 0.000 0.269 170 G HA3 0.515 4.475 3.960 0.000 0.000 0.269 170 G C 0.196 175.084 174.900 -0.021 0.000 1.291 170 G CA 0.292 45.370 45.100 -0.037 0.000 0.903 170 G HN 1.707 nan 8.290 nan 0.000 0.483 171 G N -0.747 108.033 108.800 -0.034 0.000 3.594 171 G HA2 0.284 4.244 3.960 0.000 0.000 0.285 171 G HA3 0.284 4.244 3.960 0.000 0.000 0.285 171 G C 0.786 175.689 174.900 0.004 0.000 1.551 171 G CA 1.750 46.838 45.100 -0.019 0.000 1.061 171 G HN 2.747 nan 8.290 nan 0.000 0.624 172 S N -1.359 114.355 115.700 0.023 0.000 2.638 172 S HA 0.759 5.229 4.470 0.000 0.000 0.274 172 S C -0.988 173.651 174.600 0.064 0.000 1.157 172 S CA -0.054 58.173 58.200 0.044 0.000 0.826 172 S CB 2.393 65.614 63.200 0.036 0.000 1.139 172 S HN 1.467 nan 8.310 nan 0.000 0.474 173 V N 1.636 121.608 119.914 0.097 0.000 2.435 173 V HA 0.485 4.605 4.120 0.000 0.000 0.290 173 V C -0.523 175.647 176.094 0.126 0.000 1.030 173 V CA -0.688 61.689 62.300 0.128 0.000 0.881 173 V CB 1.057 32.982 31.823 0.169 0.000 0.983 173 V HN 0.934 nan 8.190 nan 0.000 0.445 174 N N 4.139 122.933 118.700 0.156 0.000 2.417 174 N HA 0.610 5.350 4.740 0.000 0.000 0.274 174 N C -1.066 174.610 175.510 0.278 0.000 0.987 174 N CA -0.506 52.676 53.050 0.221 0.000 0.912 174 N CB 1.634 40.303 38.487 0.303 0.000 1.177 174 N HN 0.554 nan 8.380 nan 0.000 0.490 175 L N 2.776 124.108 121.223 0.182 0.000 2.334 175 L HA 0.557 4.897 4.340 0.000 0.000 0.275 175 L C -1.218 175.757 176.870 0.175 0.000 1.036 175 L CA -0.685 54.271 54.840 0.194 0.000 0.807 175 L CB 0.868 43.016 42.059 0.149 0.000 1.231 175 L HN 0.539 nan 8.230 nan 0.000 0.438 176 Y N 0.509 120.937 120.300 0.213 0.000 2.513 176 Y HA 0.337 4.887 4.550 0.000 0.000 0.340 176 Y C -0.643 175.431 175.900 0.290 0.000 1.055 176 Y CA -0.732 57.551 58.100 0.306 0.000 1.020 176 Y CB 1.742 40.329 38.460 0.213 0.000 1.301 176 Y HN 0.458 nan 8.280 nan 0.000 0.453 177 H N 2.267 121.595 119.070 0.429 0.000 2.547 177 H HA 0.736 5.292 4.556 0.000 0.000 0.342 177 H C -1.805 173.747 175.328 0.372 0.000 1.048 177 H CA -0.909 55.316 56.048 0.294 0.000 1.204 177 H CB 1.444 31.345 29.762 0.231 0.000 1.493 177 H HN 0.499 nan 8.280 nan 0.000 0.511 178 V N 5.450 125.550 119.914 0.309 0.000 2.347 178 V HA 0.258 4.378 4.120 0.000 0.000 0.280 178 V C 0.255 176.445 176.094 0.159 0.000 1.021 178 V CA -0.411 62.038 62.300 0.249 0.000 0.847 178 V CB 1.224 33.251 31.823 0.339 0.000 0.990 178 V HN 0.909 nan 8.190 nan 0.000 0.444 179 T N -0.115 114.483 114.554 0.073 0.000 2.901 179 T HA 0.432 4.782 4.350 0.000 0.000 0.293 179 T C 0.711 175.243 174.700 -0.279 0.000 1.084 179 T CA -0.602 61.497 62.100 -0.002 0.000 1.008 179 T CB 2.031 70.792 68.868 -0.179 0.000 1.170 179 T HN 0.531 nan 8.240 nan 0.000 0.509 180 E N 0.207 119.748 120.200 -1.098 0.000 2.273 180 E HA -0.140 4.210 4.350 0.000 0.000 0.198 180 E C 0.249 176.713 176.600 -0.227 0.000 1.002 180 E CA 1.076 56.808 56.400 -1.113 0.000 0.828 180 E CB 0.109 29.166 29.700 -1.071 0.000 0.747 180 E HN 0.554 nan 8.360 nan 0.000 0.491 184 W N -0.226 121.096 121.300 0.035 0.000 2.237 184 W HA 0.725 5.385 4.660 0.000 0.000 0.335 184 W C -1.076 175.533 176.519 0.150 0.000 1.230 184 W CA -0.947 56.490 57.345 0.153 0.000 1.253 184 W CB 0.534 30.139 29.460 0.241 0.000 1.129 184 W HN 0.195 nan 8.180 nan 0.000 0.590 185 I N 3.525 124.451 120.570 0.594 0.000 2.439 185 I HA 0.087 4.257 4.170 0.000 0.000 0.283 185 I C -0.636 175.777 176.117 0.494 0.000 1.023 185 I CA -1.703 59.846 61.300 0.414 0.000 1.100 185 I CB 0.366 38.534 38.000 0.279 0.000 1.238 185 I HN 0.415 nan 8.210 nan 0.000 0.445 186 Y N 6.188 126.623 120.300 0.225 0.000 2.610 186 Y HA 0.066 4.616 4.550 0.000 0.000 0.332 186 Y C 0.714 176.492 175.900 -0.202 0.000 1.201 186 Y CA 0.653 58.615 58.100 -0.229 0.000 1.465 186 Y CB 0.317 38.656 38.460 -0.203 0.000 1.283 186 Y HN 0.428 nan 8.280 nan 0.000 0.563 187 H N 4.741 123.472 119.070 -0.566 0.000 2.505 187 H HA 0.306 4.863 4.556 0.000 0.000 0.260 187 H C 0.712 175.690 175.328 -0.583 0.000 1.168 187 H CA 0.402 56.211 56.048 -0.398 0.000 0.945 187 H CB -0.008 29.696 29.762 -0.096 0.000 1.800 187 H HN 0.968 nan 8.280 nan 0.000 0.586 188 G N 1.709 109.712 108.800 -1.329 0.000 2.746 188 G HA2 -0.247 3.713 3.960 0.000 0.000 0.685 188 G HA3 -0.247 3.713 3.960 0.000 0.000 0.685 188 G C -0.633 173.714 174.900 -0.921 0.000 1.350 188 G CA -0.630 43.829 45.100 -1.068 0.000 0.837 188 G HN 0.431 nan 8.290 nan 0.000 0.564 189 N N 0.601 118.911 118.700 -0.649 0.000 2.518 189 N HA 0.317 5.057 4.740 0.000 0.000 0.254 189 N C -0.783 174.443 175.510 -0.474 0.000 0.979 189 N CA -0.529 52.298 53.050 -0.372 0.000 0.930 189 N CB 0.419 38.883 38.487 -0.039 0.000 1.152 189 N HN 0.581 nan 8.380 nan 0.000 0.505 190 H N 1.816 120.896 119.070 0.016 0.000 2.597 190 H HA 0.114 4.670 4.556 0.000 0.000 0.303 190 H C -0.672 174.672 175.328 0.027 0.000 1.057 190 H CA -0.528 55.531 56.048 0.018 0.000 1.261 190 H CB 0.881 30.649 29.762 0.011 0.000 1.397 190 H HN 0.596 nan 8.280 nan 0.000 0.461 191 D N 2.678 123.141 120.400 0.104 0.000 2.401 191 D HA -0.016 4.624 4.640 0.000 0.000 0.254 191 D C 1.102 177.450 176.300 0.081 0.000 1.192 191 D CA -0.237 53.807 54.000 0.073 0.000 0.885 191 D CB 1.139 41.976 40.800 0.061 0.000 1.147 191 D HN 0.188 nan 8.370 nan 0.000 0.478 192 V N 4.262 124.206 119.914 0.050 0.000 2.469 192 V HA -0.158 3.962 4.120 0.000 0.000 0.251 192 V C 2.448 178.557 176.094 0.025 0.000 1.064 192 V CA 2.061 64.376 62.300 0.025 0.000 1.066 192 V CB -0.870 30.940 31.823 -0.023 0.000 0.667 192 V HN 0.861 nan 8.190 nan 0.000 0.461 193 G N -0.329 108.495 108.800 0.039 0.000 2.475 193 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 193 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 193 G C 1.468 176.491 174.900 0.204 0.000 1.125 193 G CA 1.300 46.454 45.100 0.089 0.000 0.755 193 G HN 0.607 nan 8.290 nan 0.000 0.565 194 E N -1.168 119.135 120.200 0.172 0.000 2.330 194 E HA 0.200 4.550 4.350 0.000 0.000 0.200 194 E C 2.085 178.791 176.600 0.176 0.000 0.922 194 E CA -0.390 56.142 56.400 0.219 0.000 0.935 194 E CB -0.044 29.746 29.700 0.150 0.000 0.917 194 E HN 0.232 nan 8.360 nan 0.000 0.491 195 L N 0.754 122.044 121.223 0.113 0.000 2.083 195 L HA -0.093 4.247 4.340 0.000 0.000 0.209 195 L C 1.892 178.759 176.870 -0.005 0.000 1.083 195 L CA 1.549 56.427 54.840 0.064 0.000 0.752 195 L CB -0.425 41.672 42.059 0.062 0.000 0.899 195 L HN 0.139 nan 8.230 nan 0.000 0.433 196 F N -0.864 118.956 119.950 -0.218 0.000 2.046 196 F HA -0.267 4.260 4.527 0.000 0.000 0.297 196 F C 1.916 177.468 175.800 -0.412 0.000 1.123 196 F CA 2.075 59.779 58.000 -0.492 0.000 1.199 196 F CB -0.601 37.895 39.000 -0.840 0.000 0.972 196 F HN 0.120 nan 8.300 nan 0.000 0.474 197 W N 0.978 122.213 121.300 -0.108 0.000 2.358 197 W HA -0.157 4.503 4.660 0.000 0.000 0.303 197 W C 2.653 179.079 176.519 -0.155 0.000 1.208 197 W CA 1.403 58.658 57.345 -0.150 0.000 1.274 197 W CB -0.565 28.905 29.460 0.017 0.000 1.138 197 W HN -0.042 nan 8.180 nan 0.000 0.515 198 K N 0.662 121.138 120.400 0.126 0.000 1.991 198 K HA -0.214 4.106 4.320 0.000 0.000 0.212 198 K C 1.757 178.362 176.600 0.009 0.000 1.049 198 K CA 2.149 58.477 56.287 0.068 0.000 0.932 198 K CB -0.626 31.914 32.500 0.067 0.000 0.717 198 K HN 0.017 nan 8.250 nan 0.000 0.441 199 V N 2.080 121.973 119.914 -0.035 0.000 2.332 199 V HA -0.259 3.861 4.120 0.000 0.000 0.248 199 V C 2.557 178.624 176.094 -0.046 0.000 1.055 199 V CA 2.038 64.336 62.300 -0.003 0.000 1.038 199 V CB -0.550 31.287 31.823 0.022 0.000 0.651 199 V HN 0.438 nan 8.190 nan 0.000 0.450 200 K N 0.040 120.317 120.400 -0.205 0.000 2.009 200 K HA -0.274 4.046 4.320 0.000 0.000 0.210 200 K C 2.293 178.875 176.600 -0.030 0.000 1.049 200 K CA 2.218 58.407 56.287 -0.165 0.000 0.929 200 K CB -0.189 32.089 32.500 -0.371 0.000 0.714 200 K HN 0.603 nan 8.250 nan 0.000 0.440 201 E N 0.610 120.814 120.200 0.006 0.000 2.012 201 E HA -0.231 4.119 4.350 0.000 0.000 0.197 201 E C 1.807 178.412 176.600 0.009 0.000 1.007 201 E CA 1.691 58.108 56.400 0.028 0.000 0.816 201 E CB 0.002 29.730 29.700 0.045 0.000 0.762 201 E HN 0.350 nan 8.360 nan 0.000 0.451 202 E N -0.095 120.107 120.200 0.004 0.000 2.204 202 E HA -0.210 4.140 4.350 0.000 0.000 0.195 202 E C 1.945 178.533 176.600 -0.020 0.000 0.990 202 E CA 1.166 57.559 56.400 -0.011 0.000 0.821 202 E CB 0.028 29.719 29.700 -0.015 0.000 0.750 202 E HN 0.341 nan 8.360 nan 0.000 0.477 203 E N -1.046 119.149 120.200 -0.008 0.000 2.251 203 E HA 0.003 4.353 4.350 0.000 0.000 0.194 203 E C 1.107 177.695 176.600 -0.021 0.000 0.964 203 E CA 0.642 57.035 56.400 -0.011 0.000 0.868 203 E CB 0.462 30.177 29.700 0.025 0.000 0.828 203 E HN 0.242 nan 8.360 nan 0.000 0.481 204 G N 1.278 110.070 108.800 -0.014 0.000 2.179 204 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 204 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 204 G C 0.398 175.283 174.900 -0.025 0.000 0.977 204 G CA 0.656 45.749 45.100 -0.011 0.000 0.641 204 G HN 0.495 nan 8.290 nan 0.000 0.533 205 S N -1.151 114.514 115.700 -0.058 0.000 2.646 205 S HA 0.701 5.171 4.470 0.000 0.000 0.273 205 S C 0.720 175.276 174.600 -0.074 0.000 1.168 205 S CA 0.259 58.370 58.200 -0.147 0.000 1.013 205 S CB 0.607 63.624 63.200 -0.305 0.000 1.098 205 S HN 1.202 nan 8.310 nan 0.000 0.544 206 F N -0.241 119.661 119.950 -0.081 0.000 3.093 206 F HA -0.189 4.338 4.527 0.000 0.000 0.287 206 F C 1.210 177.002 175.800 -0.013 0.000 0.882 206 F CA 0.536 58.495 58.000 -0.069 0.000 1.063 206 F CB -2.605 36.246 39.000 -0.247 0.000 1.097 206 F HN 0.778 nan 8.300 nan 0.000 0.604 207 N N 0.510 119.267 118.700 0.095 0.000 2.348 207 N HA -0.205 4.535 4.740 0.000 0.000 0.185 207 N C 1.600 177.182 175.510 0.120 0.000 1.019 207 N CA 1.689 54.792 53.050 0.088 0.000 0.880 207 N CB -0.114 38.398 38.487 0.041 0.000 0.965 207 N HN 0.571 nan 8.380 nan 0.000 0.437 208 N N -0.271 118.516 118.700 0.145 0.000 2.025 208 N HA -0.114 4.626 4.740 0.000 0.000 0.194 208 N C -0.338 175.272 175.510 0.168 0.000 1.069 208 N CA 1.112 54.249 53.050 0.145 0.000 0.855 208 N CB -0.565 38.018 38.487 0.159 0.000 1.054 208 N HN -0.035 nan 8.380 nan 0.000 0.427 209 V N 1.306 121.351 119.914 0.219 0.000 2.960 209 V HA -0.175 3.945 4.120 0.000 0.000 0.282 209 V C 0.751 176.983 176.094 0.230 0.000 1.420 209 V CA 0.696 63.128 62.300 0.219 0.000 1.448 209 V CB -0.403 31.572 31.823 0.254 0.000 0.886 209 V HN 0.244 nan 8.190 nan 0.000 0.522 210 I N 3.406 124.112 120.570 0.226 0.000 2.353 210 I HA 0.597 4.767 4.170 0.000 0.000 0.293 210 I C 0.800 177.103 176.117 0.310 0.000 0.992 210 I CA 0.296 61.725 61.300 0.215 0.000 1.268 210 I CB 1.479 39.561 38.000 0.137 0.000 1.387 210 I HN 0.806 nan 8.210 nan 0.000 0.478 211 G N 0.000 108.966 108.800 0.276 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.231 45.100 0.219 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925