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 2fak_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 0.000 174.755 174.700 0.091 0.000 1.109 1 T CA 0.000 62.154 62.100 0.091 0.000 1.349 1 T CB 0.000 68.908 68.868 0.067 0.000 0.612 2 T N 2.421 117.020 114.554 0.074 0.000 3.011 2 T HA 0.768 5.118 4.350 0.000 0.000 0.303 2 T C -0.581 174.150 174.700 0.052 0.000 0.997 2 T CA -0.898 61.243 62.100 0.068 0.000 1.007 2 T CB 1.618 70.534 68.868 0.080 0.000 1.017 2 T HN 0.897 nan 8.240 nan 0.000 0.443 3 T N 1.875 116.453 114.554 0.040 0.000 2.912 3 T HA 0.821 5.171 4.350 0.000 0.000 0.299 3 T C -0.918 173.799 174.700 0.029 0.000 1.052 3 T CA -1.010 61.115 62.100 0.042 0.000 0.996 3 T CB 1.661 70.558 68.868 0.049 0.000 1.070 3 T HN 0.620 nan 8.240 nan 0.000 0.465 4 L N -0.663 120.586 121.223 0.043 0.000 2.409 4 L HA 1.055 5.395 4.340 0.000 0.000 0.255 4 L C -1.590 175.330 176.870 0.084 0.000 1.027 4 L CA -1.386 53.487 54.840 0.054 0.000 0.834 4 L CB 1.117 43.196 42.059 0.033 0.000 1.426 4 L HN 1.296 nan 8.230 nan 0.000 0.411 5 A N 1.986 124.884 122.820 0.131 0.000 2.491 5 A HA 0.782 5.103 4.320 0.000 0.000 0.293 5 A C -1.489 176.197 177.584 0.171 0.000 1.047 5 A CA -0.353 51.738 52.037 0.089 0.000 0.735 5 A CB 1.154 20.232 19.000 0.131 0.000 1.281 5 A HN 1.122 nan 8.150 nan 0.000 0.398 6 F N -0.160 119.843 119.950 0.088 0.000 2.599 6 F HA 0.860 5.387 4.527 0.000 0.000 0.311 6 F C -0.460 175.452 175.800 0.188 0.000 1.076 6 F CA -1.093 56.936 58.000 0.049 0.000 0.937 6 F CB 1.443 40.403 39.000 -0.066 0.000 1.282 6 F HN 0.574 nan 8.300 nan 0.000 0.460 7 R N 2.448 123.246 120.500 0.497 0.000 2.368 7 R HA 0.741 5.081 4.340 0.000 0.000 0.302 7 R C -1.319 175.438 176.300 0.761 0.000 1.002 7 R CA -0.578 55.841 56.100 0.532 0.000 0.929 7 R CB 1.305 31.871 30.300 0.443 0.000 1.073 7 R HN 0.857 nan 8.270 nan 0.000 0.464 8 F N -0.804 119.125 119.950 -0.036 0.000 2.779 8 F HA 0.218 4.745 4.527 0.000 0.000 0.316 8 F C -0.819 174.158 175.800 -1.373 0.000 1.164 8 F CA -1.510 56.041 58.000 -0.747 0.000 0.924 8 F CB 1.033 39.929 39.000 -0.173 0.000 1.348 8 F HN 0.239 nan 8.300 nan 0.000 0.467 9 Q N 2.756 121.379 119.800 -1.962 0.000 2.604 9 Q HA -0.059 4.282 4.340 0.000 0.000 0.307 9 Q C 0.317 175.810 176.000 -0.846 0.000 1.208 9 Q CA 0.316 55.417 55.803 -1.171 0.000 1.059 9 Q CB 0.568 28.906 28.738 -0.666 0.000 1.127 9 Q HN 0.778 nan 8.270 nan 0.000 0.425 10 K N 2.564 123.011 120.400 0.079 0.000 2.651 10 K HA -0.195 4.125 4.320 0.000 0.000 0.195 10 K C 0.859 177.509 176.600 0.084 0.000 1.049 10 K CA 1.356 57.684 56.287 0.069 0.000 0.917 10 K CB -0.747 31.785 32.500 0.054 0.000 0.771 10 K HN 0.704 nan 8.250 nan 0.000 0.520 11 G N -0.686 107.647 108.800 -0.777 0.000 3.407 11 G HA2 0.690 4.650 3.960 0.000 0.000 0.187 11 G HA3 0.690 4.650 3.960 0.000 0.000 0.187 11 G C -0.837 174.134 174.900 0.119 0.000 1.262 11 G CA -0.791 44.236 45.100 -0.121 0.000 0.808 11 G HN 0.109 nan 8.290 nan 0.000 0.687 12 I N 0.893 121.696 120.570 0.389 0.000 2.608 12 I HA 0.419 4.589 4.170 0.000 0.000 0.295 12 I C -1.129 175.166 176.117 0.297 0.000 1.049 12 I CA -0.720 60.778 61.300 0.330 0.000 1.063 12 I CB 2.453 40.577 38.000 0.206 0.000 1.248 12 I HN 0.073 nan 8.210 nan 0.000 0.424 13 I N 5.866 126.339 120.570 -0.162 0.000 2.378 13 I HA 0.443 4.613 4.170 0.000 0.000 0.291 13 I C -0.335 175.623 176.117 -0.266 0.000 0.992 13 I CA -0.703 60.388 61.300 -0.348 0.000 1.154 13 I CB 1.857 39.245 38.000 -1.021 0.000 1.315 13 I HN 0.164 nan 8.210 nan 0.000 0.448 14 V N 5.373 125.283 119.914 -0.006 0.000 2.487 14 V HA 0.817 4.937 4.120 0.000 0.000 0.298 14 V C -0.012 176.152 176.094 0.117 0.000 1.028 14 V CA -0.565 61.763 62.300 0.047 0.000 0.860 14 V CB 1.789 33.651 31.823 0.065 0.000 0.991 14 V HN 0.880 nan 8.190 nan 0.000 0.427 15 A N 4.647 127.516 122.820 0.081 0.000 2.427 15 A HA 0.951 5.271 4.320 0.000 0.000 0.298 15 A C -0.875 176.763 177.584 0.090 0.000 1.036 15 A CA -0.516 51.584 52.037 0.105 0.000 0.701 15 A CB 2.008 21.049 19.000 0.069 0.000 1.250 15 A HN 1.539 nan 8.150 nan 0.000 0.412 16 V N 0.073 120.051 119.914 0.107 0.000 3.130 16 V HA 0.829 4.949 4.120 0.000 0.000 0.310 16 V C -0.554 175.588 176.094 0.079 0.000 1.158 16 V CA -0.652 61.697 62.300 0.081 0.000 1.029 16 V CB 1.943 33.809 31.823 0.071 0.000 1.057 16 V HN 1.004 nan 8.190 nan 0.000 0.436 17 D N 1.386 121.821 120.400 0.059 0.000 2.511 17 D HA 0.442 5.082 4.640 0.000 0.000 0.276 17 D C 0.367 176.693 176.300 0.042 0.000 1.220 17 D CA 0.154 54.183 54.000 0.048 0.000 1.077 17 D CB 1.875 42.697 40.800 0.036 0.000 1.126 17 D HN 1.182 nan 8.370 nan 0.000 0.583 18 S N -1.740 113.975 115.700 0.025 0.000 2.977 18 S HA 0.171 4.641 4.470 0.000 0.000 0.250 18 S C 0.196 174.793 174.600 -0.004 0.000 1.005 18 S CA -0.842 57.368 58.200 0.017 0.000 1.081 18 S CB 0.023 63.235 63.200 0.021 0.000 1.018 18 S HN 0.560 nan 8.310 nan 0.000 0.539 19 R N 1.301 121.798 120.500 -0.005 0.000 2.368 19 R HA 0.764 5.104 4.340 0.000 0.000 0.302 19 R C -0.780 175.513 176.300 -0.011 0.000 1.002 19 R CA -0.168 55.918 56.100 -0.024 0.000 0.929 19 R CB 1.095 31.377 30.300 -0.030 0.000 1.073 19 R HN 0.362 nan 8.270 nan 0.000 0.464 20 A N 2.820 125.618 122.820 -0.038 0.000 2.330 20 A HA 0.518 4.838 4.320 0.000 0.000 0.313 20 A C -0.735 176.824 177.584 -0.043 0.000 1.124 20 A CA -0.600 51.424 52.037 -0.023 0.000 0.774 20 A CB 1.456 20.442 19.000 -0.023 0.000 1.198 20 A HN 0.840 nan 8.150 nan 0.000 0.465 21 T N -1.204 113.361 114.554 0.019 0.000 2.906 21 T HA 0.808 5.158 4.350 0.000 0.000 0.295 21 T C -0.557 174.199 174.700 0.093 0.000 1.061 21 T CA -0.183 61.947 62.100 0.050 0.000 1.000 21 T CB 1.939 70.916 68.868 0.182 0.000 1.103 21 T HN 1.836 nan 8.240 nan 0.000 0.486 22 A N 1.293 124.218 122.820 0.175 0.000 2.605 22 A HA 0.844 5.164 4.320 0.000 0.000 0.293 22 A C 0.921 178.627 177.584 0.204 0.000 1.216 22 A CA 0.125 52.269 52.037 0.179 0.000 0.742 22 A CB -0.048 19.103 19.000 0.253 0.000 1.170 22 A HN 2.328 nan 8.150 nan 0.000 0.443 23 G N 2.345 111.219 108.800 0.124 0.000 2.514 23 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 23 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 23 G C 0.517 175.569 174.900 0.253 0.000 1.150 23 G CA 0.378 45.562 45.100 0.141 0.000 0.959 23 G HN 0.764 nan 8.290 nan 0.000 0.556 24 N N 0.475 119.328 118.700 0.256 0.000 2.280 24 N HA 0.072 4.812 4.740 0.000 0.000 0.192 24 N C 0.547 176.206 175.510 0.248 0.000 1.109 24 N CA 0.355 53.555 53.050 0.250 0.000 0.855 24 N CB 0.213 38.802 38.487 0.170 0.000 0.974 24 N HN 0.589 nan 8.380 nan 0.000 0.482 25 W N 2.292 123.635 121.300 0.073 0.000 2.304 25 W HA 0.212 4.872 4.660 0.000 0.000 0.313 25 W C -0.960 175.590 176.519 0.052 0.000 1.323 25 W CA -0.302 57.070 57.345 0.045 0.000 1.223 25 W CB 0.740 30.220 29.460 0.032 0.000 1.237 25 W HN -0.367 nan 8.180 nan 0.000 0.535 26 V N 8.804 128.267 119.914 -0.752 0.000 2.304 26 V HA 0.088 4.208 4.120 0.000 0.000 0.262 26 V C 1.192 176.541 176.094 -1.242 0.000 1.061 26 V CA 0.315 62.178 62.300 -0.727 0.000 0.872 26 V CB 0.031 31.571 31.823 -0.472 0.000 1.077 26 V HN 0.797 nan 8.190 nan 0.000 0.480 27 A N 3.613 125.915 122.820 -0.863 0.000 2.015 27 A HA 0.153 4.473 4.320 0.000 0.000 0.219 27 A C 1.154 178.584 177.584 -0.257 0.000 1.163 27 A CA 1.316 53.073 52.037 -0.467 0.000 0.646 27 A CB 0.107 19.090 19.000 -0.029 0.000 0.806 27 A HN 0.779 nan 8.150 nan 0.000 0.448 28 S N -2.391 113.169 115.700 -0.235 0.000 2.558 28 S HA 0.386 4.856 4.470 0.000 0.000 0.277 28 S C -0.777 173.751 174.600 -0.121 0.000 1.143 28 S CA -0.578 57.538 58.200 -0.139 0.000 0.865 28 S CB 1.042 64.203 63.200 -0.064 0.000 1.102 28 S HN 0.229 nan 8.310 nan 0.000 0.454 29 Q N 1.677 121.419 119.800 -0.095 0.000 2.194 29 Q HA 0.167 4.507 4.340 0.000 0.000 0.214 29 Q C 0.305 176.281 176.000 -0.040 0.000 0.838 29 Q CA 0.389 56.148 55.803 -0.074 0.000 0.972 29 Q CB 1.106 29.798 28.738 -0.077 0.000 1.131 29 Q HN 0.817 nan 8.270 nan 0.000 0.498 30 T N -2.667 111.867 114.554 -0.033 0.000 3.741 30 T HA 0.425 4.775 4.350 0.000 0.000 0.242 30 T C -0.113 174.582 174.700 -0.009 0.000 1.042 30 T CA -0.312 61.780 62.100 -0.014 0.000 1.278 30 T CB -0.035 68.826 68.868 -0.012 0.000 0.994 30 T HN -0.227 nan 8.240 nan 0.000 0.594 31 V N 1.491 121.400 119.914 -0.007 0.000 2.617 31 V HA 0.547 4.667 4.120 0.000 0.000 0.298 31 V C 0.085 176.181 176.094 0.003 0.000 1.048 31 V CA -0.975 61.323 62.300 -0.004 0.000 0.964 31 V CB 1.610 33.430 31.823 -0.004 0.000 1.004 31 V HN 0.370 nan 8.190 nan 0.000 0.466 32 K N 2.811 123.208 120.400 -0.005 0.000 2.276 32 K HA 0.358 4.678 4.320 0.000 0.000 0.283 32 K C 0.350 176.944 176.600 -0.010 0.000 1.044 32 K CA 0.210 56.491 56.287 -0.009 0.000 0.944 32 K CB 0.534 33.014 32.500 -0.034 0.000 1.012 32 K HN 0.491 nan 8.250 nan 0.000 0.472 33 K N 1.023 121.421 120.400 -0.003 0.000 2.506 33 K HA 0.216 4.536 4.320 0.000 0.000 0.204 33 K C -0.787 175.789 176.600 -0.041 0.000 1.045 33 K CA -0.087 56.195 56.287 -0.007 0.000 1.074 33 K CB 0.956 33.465 32.500 0.016 0.000 0.842 33 K HN 0.174 nan 8.250 nan 0.000 0.514 34 V N 2.263 122.125 119.914 -0.086 0.000 2.588 34 V HA 0.376 4.496 4.120 0.000 0.000 0.304 34 V C -0.668 175.290 176.094 -0.228 0.000 1.042 34 V CA -0.910 61.268 62.300 -0.203 0.000 0.877 34 V CB 2.181 33.783 31.823 -0.369 0.000 0.996 34 V HN 0.084 nan 8.190 nan 0.000 0.425 35 I N 3.345 123.783 120.570 -0.220 0.000 2.377 35 I HA 0.401 4.571 4.170 0.000 0.000 0.293 35 I C 0.439 176.402 176.117 -0.258 0.000 0.987 35 I CA -0.435 60.756 61.300 -0.182 0.000 1.185 35 I CB 1.871 39.817 38.000 -0.091 0.000 1.341 35 I HN 0.719 nan 8.210 nan 0.000 0.455 36 E N 6.339 126.385 120.200 -0.256 0.000 1.856 36 E HA 0.166 4.516 4.350 0.000 0.000 0.263 36 E C 1.236 177.813 176.600 -0.039 0.000 1.137 36 E CA -0.291 55.956 56.400 -0.256 0.000 1.007 36 E CB 0.568 30.124 29.700 -0.240 0.000 1.117 36 E HN 0.391 nan 8.360 nan 0.000 0.438 37 I N 1.696 122.253 120.570 -0.022 0.000 2.121 37 I HA -0.335 3.835 4.170 0.000 0.000 0.243 37 I C 0.936 177.104 176.117 0.086 0.000 1.047 37 I CA 1.760 63.078 61.300 0.031 0.000 1.308 37 I CB -1.356 36.673 38.000 0.048 0.000 1.015 37 I HN 0.528 nan 8.210 nan 0.000 0.410 38 N N -2.282 116.527 118.700 0.181 0.000 3.179 38 N HA 0.225 4.965 4.740 0.000 0.000 0.250 38 N C -2.655 173.070 175.510 0.358 0.000 1.507 38 N CA -1.358 51.825 53.050 0.223 0.000 0.883 38 N CB 0.530 39.134 38.487 0.195 0.000 1.435 38 N HN -0.348 nan 8.380 nan 0.000 0.532 39 P HA -0.002 nan 4.420 nan 0.000 0.220 39 P C -0.004 176.930 177.300 -0.611 0.000 1.144 39 P CA 1.435 64.320 63.100 -0.358 0.000 0.800 39 P CB -0.091 31.218 31.700 -0.652 0.000 0.772 40 F N -2.897 117.125 119.950 0.120 0.000 2.727 40 F HA 0.246 4.773 4.527 0.000 0.000 0.302 40 F C 1.004 176.970 175.800 0.277 0.000 1.107 40 F CA -0.106 57.981 58.000 0.146 0.000 1.277 40 F CB 0.201 39.244 39.000 0.072 0.000 1.079 40 F HN -0.285 nan 8.300 nan 0.000 0.594 41 L N 1.635 123.123 121.223 0.442 0.000 2.346 41 L HA 0.558 4.899 4.340 0.000 0.000 0.276 41 L C -0.773 176.197 176.870 0.167 0.000 1.006 41 L CA -0.585 54.426 54.840 0.285 0.000 0.817 41 L CB 2.320 44.492 42.059 0.190 0.000 1.272 41 L HN -0.104 nan 8.230 nan 0.000 0.421 42 L N 1.740 122.997 121.223 0.058 0.000 2.354 42 L HA 0.812 5.152 4.340 0.000 0.000 0.269 42 L C 0.038 176.852 176.870 -0.093 0.000 1.005 42 L CA -0.613 54.137 54.840 -0.151 0.000 0.819 42 L CB 2.231 44.123 42.059 -0.277 0.000 1.311 42 L HN 0.675 nan 8.230 nan 0.000 0.423 43 G N -0.011 108.703 108.800 -0.144 0.000 2.643 43 G HA2 0.572 4.532 3.960 0.000 0.000 0.305 43 G HA3 0.572 4.532 3.960 0.000 0.000 0.305 43 G C -0.592 174.250 174.900 -0.096 0.000 1.387 43 G CA -0.339 44.716 45.100 -0.074 0.000 0.982 43 G HN 0.503 nan 8.290 nan 0.000 0.501 44 T N -0.320 114.204 114.554 -0.050 0.000 2.922 44 T HA 0.708 5.058 4.350 0.000 0.000 0.285 44 T C 0.239 174.932 174.700 -0.011 0.000 1.005 44 T CA -0.694 61.384 62.100 -0.036 0.000 1.061 44 T CB 1.524 70.393 68.868 0.002 0.000 1.007 44 T HN 0.336 nan 8.240 nan 0.000 0.502 45 M N 2.166 121.763 119.600 -0.004 0.000 2.134 45 M HA 0.628 5.108 4.480 0.000 0.000 0.310 45 M C -0.547 175.768 176.300 0.025 0.000 0.966 45 M CA -0.795 54.511 55.300 0.011 0.000 0.922 45 M CB 1.918 34.522 32.600 0.007 0.000 1.537 45 M HN 0.939 nan 8.290 nan 0.000 0.424 46 A N 2.421 125.261 122.820 0.033 0.000 2.435 46 A HA 1.011 5.331 4.320 0.000 0.000 0.304 46 A C 0.247 177.853 177.584 0.037 0.000 1.064 46 A CA 0.151 52.213 52.037 0.043 0.000 0.727 46 A CB 1.448 20.486 19.000 0.063 0.000 1.284 46 A HN 1.100 nan 8.150 nan 0.000 0.415 47 G N 0.572 109.391 108.800 0.031 0.000 2.603 47 G HA2 0.299 4.259 3.960 0.000 0.000 0.245 47 G HA3 0.299 4.259 3.960 0.000 0.000 0.245 47 G C 0.678 175.588 174.900 0.016 0.000 1.195 47 G CA 0.131 45.244 45.100 0.022 0.000 0.953 47 G HN 2.168 nan 8.290 nan 0.000 0.566 48 G N 0.406 109.217 108.800 0.017 0.000 2.351 48 G HA2 0.653 4.613 3.960 0.000 0.000 0.287 48 G HA3 0.653 4.613 3.960 0.000 0.000 0.287 48 G C 1.118 176.032 174.900 0.024 0.000 1.159 48 G CA 1.318 46.427 45.100 0.015 0.000 0.929 48 G HN 1.832 nan 8.290 nan 0.000 0.435 49 A N 3.484 126.316 122.820 0.019 0.000 1.865 49 A HA 0.062 4.382 4.320 0.000 0.000 0.217 49 A C 2.810 180.410 177.584 0.026 0.000 1.191 49 A CA 2.515 54.565 52.037 0.021 0.000 0.623 49 A CB -0.824 18.186 19.000 0.017 0.000 0.826 49 A HN 1.256 nan 8.150 nan 0.000 0.444 50 A N 0.110 122.938 122.820 0.013 0.000 1.859 50 A HA -0.268 4.052 4.320 0.000 0.000 0.217 50 A C 1.816 179.416 177.584 0.028 0.000 1.198 50 A CA 2.170 54.208 52.037 0.002 0.000 0.629 50 A CB -0.890 18.085 19.000 -0.042 0.000 0.830 50 A HN 0.495 nan 8.150 nan 0.000 0.446 51 D N -0.406 120.018 120.400 0.041 0.000 2.106 51 D HA -0.152 4.488 4.640 0.000 0.000 0.191 51 D C 2.135 178.565 176.300 0.216 0.000 0.997 51 D CA 1.622 55.704 54.000 0.137 0.000 0.834 51 D CB -0.843 40.027 40.800 0.115 0.000 0.956 51 D HN 0.467 nan 8.370 nan 0.000 0.448 52 C N 0.482 119.861 119.300 0.132 0.000 2.455 52 C HA -0.127 4.333 4.460 0.000 0.000 0.281 52 C C 2.741 177.800 174.990 0.115 0.000 1.237 52 C CA 0.530 59.621 59.018 0.123 0.000 1.726 52 C CB -1.017 26.761 27.740 0.063 0.000 2.068 52 C HN 0.420 nan 8.230 nan 0.000 0.466 53 Q N -0.594 119.249 119.800 0.071 0.000 2.029 53 Q HA -0.282 4.058 4.340 0.000 0.000 0.209 53 Q C 2.033 178.048 176.000 0.025 0.000 0.999 53 Q CA 2.325 58.151 55.803 0.039 0.000 0.857 53 Q CB -0.389 28.367 28.738 0.031 0.000 0.926 53 Q HN 0.718 nan 8.270 nan 0.000 0.415 54 F N -0.738 119.133 119.950 -0.133 0.000 2.046 54 F HA -0.252 4.275 4.527 0.000 0.000 0.297 54 F C 1.600 177.240 175.800 -0.267 0.000 1.123 54 F CA 1.972 59.797 58.000 -0.291 0.000 1.199 54 F CB -0.527 38.148 39.000 -0.542 0.000 0.972 54 F HN 0.192 nan 8.300 nan 0.000 0.474 55 W N 0.564 121.958 121.300 0.158 0.000 2.425 55 W HA -0.060 4.600 4.660 0.000 0.000 0.277 55 W C 2.363 178.994 176.519 0.186 0.000 1.231 55 W CA 0.955 58.377 57.345 0.128 0.000 1.248 55 W CB -0.332 29.172 29.460 0.074 0.000 1.117 55 W HN 0.079 nan 8.180 nan 0.000 0.568 56 E N -0.655 119.704 120.200 0.265 0.000 2.158 56 E HA -0.113 4.237 4.350 0.000 0.000 0.191 56 E C 1.989 178.641 176.600 0.088 0.000 0.982 56 E CA 1.363 57.865 56.400 0.169 0.000 0.823 56 E CB -0.164 29.587 29.700 0.086 0.000 0.766 56 E HN 0.105 nan 8.360 nan 0.000 0.468 57 T N 0.312 114.873 114.554 0.012 0.000 2.821 57 T HA -0.168 4.182 4.350 0.000 0.000 0.267 57 T C 1.173 175.853 174.700 -0.035 0.000 1.046 57 T CA 1.043 63.111 62.100 -0.053 0.000 1.139 57 T CB -0.287 68.501 68.868 -0.133 0.000 0.871 57 T HN 0.396 nan 8.240 nan 0.000 0.454 58 W N 1.829 122.985 121.300 -0.242 0.000 2.358 58 W HA -0.088 4.572 4.660 0.000 0.000 0.303 58 W C 1.839 178.350 176.519 -0.013 0.000 1.208 58 W CA 0.521 57.762 57.345 -0.174 0.000 1.274 58 W CB -0.736 28.633 29.460 -0.150 0.000 1.138 58 W HN 0.149 nan 8.180 nan 0.000 0.515 59 L N 1.763 123.040 121.223 0.091 0.000 2.013 59 L HA -0.066 4.274 4.340 0.000 0.000 0.212 59 L C 2.480 179.219 176.870 -0.218 0.000 1.073 59 L CA 2.830 57.585 54.840 -0.143 0.000 0.753 59 L CB -1.566 40.536 42.059 0.072 0.000 0.890 59 L HN 0.156 nan 8.230 nan 0.000 0.432 60 G N -1.702 107.035 108.800 -0.105 0.000 2.469 60 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 60 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 60 G C 1.578 176.403 174.900 -0.126 0.000 1.150 60 G CA 1.060 46.112 45.100 -0.079 0.000 0.763 60 G HN 0.518 nan 8.290 nan 0.000 0.561 61 S N 0.207 115.790 115.700 -0.195 0.000 2.402 61 S HA -0.078 4.392 4.470 0.000 0.000 0.229 61 S C 2.418 176.863 174.600 -0.258 0.000 1.021 61 S CA 1.063 59.143 58.200 -0.200 0.000 0.974 61 S CB -0.133 62.943 63.200 -0.206 0.000 0.800 61 S HN 0.332 nan 8.310 nan 0.000 0.484 62 Q N 0.426 119.963 119.800 -0.437 0.000 2.123 62 Q HA 0.015 4.355 4.340 0.000 0.000 0.199 62 Q C 2.473 178.360 176.000 -0.189 0.000 0.966 62 Q CA 0.831 56.393 55.803 -0.401 0.000 0.845 62 Q CB -0.884 27.450 28.738 -0.673 0.000 0.907 62 Q HN 0.555 nan 8.270 nan 0.000 0.439 63 C N 0.452 119.659 119.300 -0.157 0.000 2.453 63 C HA -0.073 4.387 4.460 0.000 0.000 0.277 63 C C 2.786 177.780 174.990 0.008 0.000 1.262 63 C CA 0.726 59.706 59.018 -0.062 0.000 1.718 63 C CB -0.744 26.968 27.740 -0.046 0.000 2.031 63 C HN 0.451 nan 8.230 nan 0.000 0.480 64 R N 0.943 121.433 120.500 -0.016 0.000 2.105 64 R HA -0.086 4.254 4.340 0.000 0.000 0.239 64 R C 1.793 178.096 176.300 0.004 0.000 1.135 64 R CA 1.566 57.669 56.100 0.005 0.000 0.967 64 R CB -1.014 29.279 30.300 -0.010 0.000 0.861 64 R HN 0.356 nan 8.270 nan 0.000 0.442 65 L N -0.151 121.063 121.223 -0.015 0.000 2.141 65 L HA -0.066 4.274 4.340 0.000 0.000 0.209 65 L C 2.116 178.991 176.870 0.008 0.000 1.094 65 L CA 2.171 57.003 54.840 -0.014 0.000 0.763 65 L CB -0.902 41.135 42.059 -0.037 0.000 0.908 65 L HN 0.427 nan 8.230 nan 0.000 0.437 66 H N -0.510 118.524 119.070 -0.061 0.000 2.357 66 H HA -0.107 4.449 4.556 0.000 0.000 0.301 66 H C 2.014 177.318 175.328 -0.039 0.000 1.082 66 H CA 1.974 57.992 56.048 -0.050 0.000 1.342 66 H CB 0.242 29.970 29.762 -0.057 0.000 1.389 66 H HN 0.432 nan 8.280 nan 0.000 0.511 67 E N 0.036 120.278 120.200 0.070 0.000 2.204 67 E HA -0.116 4.234 4.350 0.000 0.000 0.194 67 E C 2.173 178.745 176.600 -0.046 0.000 0.989 67 E CA 0.912 57.320 56.400 0.014 0.000 0.824 67 E CB 0.103 29.834 29.700 0.052 0.000 0.756 67 E HN 0.513 nan 8.360 nan 0.000 0.477 68 L N 0.107 121.305 121.223 -0.041 0.000 2.131 68 L HA -0.090 4.250 4.340 0.000 0.000 0.206 68 L C 2.598 179.426 176.870 -0.070 0.000 1.087 68 L CA 0.798 55.613 54.840 -0.043 0.000 0.767 68 L CB -0.095 41.948 42.059 -0.027 0.000 0.917 68 L HN -0.027 nan 8.230 nan 0.000 0.441 69 R N -0.138 120.301 120.500 -0.102 0.000 2.062 69 R HA -0.085 4.255 4.340 0.000 0.000 0.229 69 R C 1.652 177.857 176.300 -0.158 0.000 1.128 69 R CA 1.056 57.084 56.100 -0.121 0.000 0.960 69 R CB 0.158 30.380 30.300 -0.130 0.000 0.855 69 R HN 0.150 nan 8.270 nan 0.000 0.432 70 E N 0.325 120.371 120.200 -0.257 0.000 2.463 70 E HA 0.027 4.377 4.350 0.000 0.000 0.193 70 E C -0.329 176.187 176.600 -0.140 0.000 1.041 70 E CA 0.033 56.291 56.400 -0.237 0.000 0.879 70 E CB 0.522 29.974 29.700 -0.413 0.000 0.997 70 E HN 0.136 nan 8.360 nan 0.000 0.478 71 K N 1.297 121.633 120.400 -0.106 0.000 3.177 71 K HA -0.246 4.074 4.320 0.000 0.000 0.266 71 K C -0.099 176.469 176.600 -0.053 0.000 0.937 71 K CA 1.004 57.252 56.287 -0.064 0.000 0.702 71 K CB -0.993 31.477 32.500 -0.050 0.000 1.365 71 K HN 0.252 nan 8.250 nan 0.000 0.466 72 E N -0.208 119.961 120.200 -0.051 0.000 2.378 72 E HA 0.194 4.544 4.350 0.000 0.000 0.283 72 E C -1.139 175.470 176.600 0.015 0.000 0.979 72 E CA -0.973 55.412 56.400 -0.025 0.000 0.795 72 E CB 1.255 30.946 29.700 -0.015 0.000 1.221 72 E HN 0.241 nan 8.360 nan 0.000 0.428 73 R N 3.734 124.214 120.500 -0.033 0.000 2.502 73 R HA 0.125 4.465 4.340 0.000 0.000 0.292 73 R C 0.093 176.400 176.300 0.012 0.000 0.998 73 R CA 0.019 56.081 56.100 -0.065 0.000 1.056 73 R CB 0.247 30.421 30.300 -0.210 0.000 0.939 73 R HN 0.570 nan 8.270 nan 0.000 0.411 74 I N 3.575 124.158 120.570 0.021 0.000 2.692 74 I HA -0.024 4.146 4.170 0.000 0.000 0.284 74 I C 0.117 176.184 176.117 -0.083 0.000 1.159 74 I CA 0.415 61.656 61.300 -0.099 0.000 1.423 74 I CB 0.910 38.762 38.000 -0.248 0.000 1.380 74 I HN 0.801 nan 8.210 nan 0.000 0.580 75 S N 5.432 121.073 115.700 -0.097 0.000 2.584 75 S HA 0.201 4.671 4.470 0.000 0.000 0.273 75 S C 1.035 175.622 174.600 -0.021 0.000 1.311 75 S CA -0.803 57.382 58.200 -0.025 0.000 1.034 75 S CB 1.700 64.897 63.200 -0.005 0.000 0.939 75 S HN 0.537 nan 8.310 nan 0.000 0.513 76 V N 2.595 122.549 119.914 0.066 0.000 2.469 76 V HA -0.182 3.938 4.120 0.000 0.000 0.251 76 V C 2.885 178.980 176.094 0.002 0.000 1.064 76 V CA 2.260 64.626 62.300 0.110 0.000 1.066 76 V CB -1.865 30.109 31.823 0.251 0.000 0.667 76 V HN 1.018 nan 8.190 nan 0.000 0.461 77 A N 0.295 123.119 122.820 0.006 0.000 1.858 77 A HA -0.132 4.188 4.320 0.000 0.000 0.216 77 A C 2.468 179.864 177.584 -0.313 0.000 1.190 77 A CA 2.221 54.103 52.037 -0.259 0.000 0.617 77 A CB -0.940 18.050 19.000 -0.016 0.000 0.827 77 A HN 0.569 nan 8.150 nan 0.000 0.443 78 A N -0.303 122.407 122.820 -0.183 0.000 1.902 78 A HA 0.160 4.480 4.320 0.000 0.000 0.217 78 A C 2.513 179.976 177.584 -0.201 0.000 1.181 78 A CA 2.197 54.119 52.037 -0.192 0.000 0.623 78 A CB -1.049 17.822 19.000 -0.215 0.000 0.818 78 A HN 1.090 nan 8.150 nan 0.000 0.443 79 A N 0.415 123.123 122.820 -0.186 0.000 1.877 79 A HA -0.128 4.192 4.320 0.000 0.000 0.216 79 A C 2.552 180.061 177.584 -0.126 0.000 1.186 79 A CA 2.541 54.493 52.037 -0.142 0.000 0.620 79 A CB -1.092 17.858 19.000 -0.084 0.000 0.822 79 A HN 1.060 nan 8.150 nan 0.000 0.443 80 S N -0.427 115.163 115.700 -0.184 0.000 2.382 80 S HA -0.176 4.294 4.470 0.000 0.000 0.228 80 S C 1.897 176.378 174.600 -0.198 0.000 1.027 80 S CA 1.650 59.725 58.200 -0.207 0.000 0.991 80 S CB -0.316 62.641 63.200 -0.406 0.000 0.823 80 S HN 0.572 nan 8.310 nan 0.000 0.469 81 K N 0.391 120.652 120.400 -0.231 0.000 2.217 81 K HA 0.146 4.466 4.320 0.000 0.000 0.202 81 K C 1.929 178.490 176.600 -0.066 0.000 1.051 81 K CA 0.843 57.036 56.287 -0.156 0.000 0.952 81 K CB -0.148 32.255 32.500 -0.162 0.000 0.736 81 K HN 0.366 nan 8.250 nan 0.000 0.453 82 I N 1.062 121.603 120.570 -0.048 0.000 2.179 82 I HA -0.268 3.902 4.170 0.000 0.000 0.242 82 I C 2.281 178.487 176.117 0.149 0.000 1.088 82 I CA 0.915 62.237 61.300 0.036 0.000 1.357 82 I CB -0.730 37.252 38.000 -0.030 0.000 1.051 82 I HN 0.239 nan 8.210 nan 0.000 0.409 83 L N 0.703 121.999 121.223 0.122 0.000 1.994 83 L HA -0.195 4.145 4.340 0.000 0.000 0.208 83 L C 2.801 179.694 176.870 0.038 0.000 1.071 83 L CA 2.049 56.987 54.840 0.164 0.000 0.745 83 L CB -0.910 41.213 42.059 0.107 0.000 0.892 83 L HN 0.134 nan 8.230 nan 0.000 0.431 84 S N -0.392 115.300 115.700 -0.014 0.000 2.365 84 S HA -0.276 4.194 4.470 0.000 0.000 0.225 84 S C 1.858 176.457 174.600 -0.000 0.000 1.039 84 S CA 2.156 60.333 58.200 -0.039 0.000 1.033 84 S CB -0.600 62.555 63.200 -0.076 0.000 0.887 84 S HN 0.722 nan 8.310 nan 0.000 0.447 85 N N 0.698 119.405 118.700 0.011 0.000 2.309 85 N HA -0.033 4.707 4.740 0.000 0.000 0.182 85 N C 1.787 177.333 175.510 0.059 0.000 1.018 85 N CA 0.851 53.928 53.050 0.045 0.000 0.876 85 N CB -0.140 38.367 38.487 0.034 0.000 0.972 85 N HN 0.308 nan 8.380 nan 0.000 0.434 86 L N 1.182 122.414 121.223 0.015 0.000 2.007 86 L HA -0.061 4.279 4.340 0.000 0.000 0.205 86 L C 2.059 178.826 176.870 -0.171 0.000 1.073 86 L CA 1.465 56.225 54.840 -0.133 0.000 0.744 86 L CB -0.948 40.917 42.059 -0.324 0.000 0.898 86 L HN -0.015 nan 8.230 nan 0.000 0.435 87 V N -0.157 119.635 119.914 -0.203 0.000 2.324 87 V HA -0.366 3.755 4.120 0.000 0.000 0.250 87 V C 2.445 178.529 176.094 -0.016 0.000 1.060 87 V CA 2.258 64.451 62.300 -0.177 0.000 1.042 87 V CB -0.765 30.969 31.823 -0.148 0.000 0.650 87 V HN 0.596 nan 8.190 nan 0.000 0.450 88 Y N 0.094 120.342 120.300 -0.086 0.000 2.274 88 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 88 Y C 2.624 178.485 175.900 -0.065 0.000 1.145 88 Y CA 1.514 59.578 58.100 -0.061 0.000 1.203 88 Y CB 0.060 38.488 38.460 -0.054 0.000 0.984 88 Y HN 0.245 nan 8.280 nan 0.000 0.533 89 Q N -0.820 118.939 119.800 -0.069 0.000 2.226 89 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 89 Q C 1.148 176.943 176.000 -0.342 0.000 0.975 89 Q CA 1.504 57.175 55.803 -0.220 0.000 0.866 89 Q CB -0.398 28.200 28.738 -0.234 0.000 0.915 89 Q HN 0.689 nan 8.270 nan 0.000 0.440 90 Y N 0.198 120.346 120.300 -0.253 0.000 2.457 90 Y HA 0.147 4.697 4.550 0.000 0.000 0.263 90 Y C 0.651 176.428 175.900 -0.206 0.000 1.164 90 Y CA -0.384 57.587 58.100 -0.216 0.000 1.274 90 Y CB 0.395 38.721 38.460 -0.224 0.000 1.097 90 Y HN -0.150 nan 8.280 nan 0.000 0.523 91 K N 0.711 121.019 120.400 -0.153 0.000 2.473 91 K HA 0.062 4.383 4.320 0.000 0.000 0.277 91 K C 1.158 177.683 176.600 -0.125 0.000 1.052 91 K CA 1.399 57.582 56.287 -0.174 0.000 1.114 91 K CB -0.282 32.002 32.500 -0.361 0.000 0.869 91 K HN 0.577 nan 8.250 nan 0.000 0.481 92 G N 2.407 111.167 108.800 -0.066 0.000 2.213 92 G HA2 -0.317 3.643 3.960 0.000 0.000 0.236 92 G HA3 -0.317 3.643 3.960 0.000 0.000 0.236 92 G C 0.750 175.637 174.900 -0.023 0.000 0.991 92 G CA 0.291 45.363 45.100 -0.047 0.000 0.629 92 G HN 0.751 nan 8.290 nan 0.000 0.517 93 A N 0.053 122.874 122.820 0.002 0.000 2.119 93 A HA 0.546 4.866 4.320 0.000 0.000 0.216 93 A C 2.542 180.137 177.584 0.019 0.000 1.152 93 A CA 2.242 54.298 52.037 0.032 0.000 0.708 93 A CB -0.398 18.674 19.000 0.121 0.000 0.805 93 A HN 2.482 nan 8.150 nan 0.000 0.460 94 G N -1.667 107.135 108.800 0.003 0.000 2.168 94 G HA2 -0.146 3.814 3.960 0.000 0.000 0.197 94 G HA3 -0.146 3.814 3.960 0.000 0.000 0.197 94 G C 0.075 174.965 174.900 -0.016 0.000 0.997 94 G CA -0.074 45.022 45.100 -0.007 0.000 0.658 94 G HN 0.340 nan 8.290 nan 0.000 0.513 95 L N 1.318 122.524 121.223 -0.028 0.000 2.485 95 L HA 0.476 4.816 4.340 0.000 0.000 0.275 95 L C 0.797 177.653 176.870 -0.024 0.000 1.207 95 L CA 0.568 55.382 54.840 -0.044 0.000 0.855 95 L CB 1.352 43.349 42.059 -0.103 0.000 1.114 95 L HN 0.219 nan 8.230 nan 0.000 0.485 96 S N 5.819 121.513 115.700 -0.009 0.000 2.774 96 S HA 0.721 5.191 4.470 0.000 0.000 0.297 96 S C -0.652 173.954 174.600 0.009 0.000 1.143 96 S CA -0.792 57.407 58.200 -0.001 0.000 1.090 96 S CB 0.357 63.557 63.200 -0.000 0.000 1.019 96 S HN 0.545 nan 8.310 nan 0.000 0.482 97 M N 3.020 122.621 119.600 0.001 0.000 2.325 97 M HA 0.614 5.094 4.480 0.000 0.000 0.285 97 M C -0.603 175.685 176.300 -0.020 0.000 1.119 97 M CA -0.849 54.453 55.300 0.003 0.000 0.959 97 M CB 1.432 34.041 32.600 0.015 0.000 1.737 97 M HN 0.532 nan 8.290 nan 0.000 0.486 98 G N 1.289 110.091 108.800 0.002 0.000 2.574 98 G HA2 0.642 4.602 3.960 0.000 0.000 0.306 98 G HA3 0.642 4.602 3.960 0.000 0.000 0.306 98 G C -1.396 173.496 174.900 -0.013 0.000 1.334 98 G CA -0.366 44.741 45.100 0.012 0.000 0.954 98 G HN 0.761 nan 8.290 nan 0.000 0.500 99 T N 1.378 115.849 114.554 -0.139 0.000 2.903 99 T HA 0.653 5.003 4.350 0.000 0.000 0.299 99 T C -0.766 173.885 174.700 -0.082 0.000 1.093 99 T CA -0.505 61.547 62.100 -0.079 0.000 1.002 99 T CB 1.553 70.379 68.868 -0.070 0.000 1.127 99 T HN 0.344 nan 8.240 nan 0.000 0.488 100 M N 3.969 123.570 119.600 0.002 0.000 2.181 100 M HA 0.566 5.046 4.480 0.000 0.000 0.323 100 M C -1.180 175.149 176.300 0.049 0.000 1.004 100 M CA -0.588 54.738 55.300 0.043 0.000 0.941 100 M CB 1.367 34.026 32.600 0.100 0.000 1.579 100 M HN 0.352 nan 8.290 nan 0.000 0.427 101 I N 3.729 124.352 120.570 0.088 0.000 2.328 101 I HA 0.341 4.511 4.170 0.000 0.000 0.287 101 I C -0.849 175.365 176.117 0.162 0.000 1.012 101 I CA -0.456 60.907 61.300 0.104 0.000 1.195 101 I CB 0.474 38.532 38.000 0.096 0.000 1.350 101 I HN 0.648 nan 8.210 nan 0.000 0.464 102 C N 4.776 124.154 119.300 0.130 0.000 2.382 102 C HA 0.971 5.431 4.460 0.000 0.000 0.327 102 C C 0.717 175.821 174.990 0.190 0.000 1.250 102 C CA -0.521 58.593 59.018 0.160 0.000 1.707 102 C CB 0.912 28.730 27.740 0.131 0.000 2.272 102 C HN 0.985 nan 8.230 nan 0.000 0.506 103 G N 0.630 109.559 108.800 0.216 0.000 2.660 103 G HA2 0.593 4.553 3.960 0.000 0.000 0.290 103 G HA3 0.593 4.553 3.960 0.000 0.000 0.290 103 G C -2.356 172.716 174.900 0.286 0.000 1.432 103 G CA -0.197 45.059 45.100 0.260 0.000 0.807 103 G HN 0.525 nan 8.290 nan 0.000 0.485 104 Y N 1.549 121.953 120.300 0.173 0.000 2.445 104 Y HA 0.497 5.047 4.550 0.000 0.000 0.332 104 Y C 0.980 176.942 175.900 0.105 0.000 1.037 104 Y CA -0.625 57.558 58.100 0.138 0.000 1.296 104 Y CB 1.215 39.752 38.460 0.129 0.000 1.099 104 Y HN 0.813 nan 8.280 nan 0.000 0.496 105 T N -0.772 114.019 114.554 0.396 0.000 3.587 105 T HA 0.145 4.495 4.350 0.000 0.000 0.221 105 T C 0.910 175.744 174.700 0.225 0.000 0.921 105 T CA 0.931 63.156 62.100 0.209 0.000 1.426 105 T CB -0.008 68.927 68.868 0.112 0.000 1.340 105 T HN 0.473 nan 8.240 nan 0.000 0.423 106 E N 1.115 121.379 120.200 0.107 0.000 4.361 106 E HA -0.278 4.072 4.350 0.000 0.000 0.215 106 E C 1.145 177.804 176.600 0.097 0.000 0.799 106 E CA 1.363 57.824 56.400 0.102 0.000 1.186 106 E CB -2.101 27.669 29.700 0.117 0.000 1.631 106 E HN 1.224 nan 8.360 nan 0.000 0.381 107 G N 0.359 109.252 108.800 0.155 0.000 2.584 107 G HA2 -0.233 3.727 3.960 0.000 0.000 0.229 107 G HA3 -0.233 3.727 3.960 0.000 0.000 0.229 107 G C -2.646 172.125 174.900 -0.215 0.000 1.320 107 G CA -0.398 44.751 45.100 0.081 0.000 0.891 107 G HN 0.112 nan 8.290 nan 0.000 0.573 108 P HA 0.407 nan 4.420 nan 0.000 0.266 108 P C -0.260 176.998 177.300 -0.071 0.000 1.215 108 P CA 0.617 63.453 63.100 -0.440 0.000 0.763 108 P CB 0.940 32.408 31.700 -0.388 0.000 0.806 109 T N 4.375 118.944 114.554 0.024 0.000 2.916 109 T HA 0.610 4.960 4.350 0.000 0.000 0.298 109 T C -0.268 174.493 174.700 0.103 0.000 1.031 109 T CA -0.363 61.772 62.100 0.059 0.000 0.993 109 T CB 0.883 69.815 68.868 0.107 0.000 1.045 109 T HN 0.141 nan 8.240 nan 0.000 0.454 110 I N 2.656 123.256 120.570 0.049 0.000 2.466 110 I HA 0.447 4.617 4.170 0.000 0.000 0.289 110 I C -1.426 174.720 176.117 0.049 0.000 1.026 110 I CA -0.946 60.442 61.300 0.147 0.000 1.078 110 I CB 1.801 39.961 38.000 0.267 0.000 1.249 110 I HN 0.589 nan 8.210 nan 0.000 0.429 111 Y N 5.322 125.716 120.300 0.157 0.000 2.331 111 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 111 Y C -0.443 175.417 175.900 -0.066 0.000 0.960 111 Y CA -0.644 57.502 58.100 0.078 0.000 1.130 111 Y CB 1.637 40.120 38.460 0.038 0.000 1.164 111 Y HN 0.423 nan 8.280 nan 0.000 0.458 112 Y N 3.770 123.911 120.300 -0.265 0.000 2.316 112 Y HA 0.621 5.171 4.550 0.000 0.000 0.331 112 Y C -1.203 174.598 175.900 -0.165 0.000 1.083 112 Y CA -0.822 56.987 58.100 -0.486 0.000 1.206 112 Y CB 0.745 38.519 38.460 -1.144 0.000 1.195 112 Y HN 0.333 nan 8.280 nan 0.000 0.497 113 V N 7.311 126.741 119.914 -0.807 0.000 2.567 113 V HA 0.276 4.396 4.120 0.000 0.000 0.298 113 V C -1.166 174.523 176.094 -0.675 0.000 1.047 113 V CA -0.794 61.154 62.300 -0.587 0.000 0.880 113 V CB 1.619 33.296 31.823 -0.243 0.000 1.009 113 V HN 0.872 nan 8.190 nan 0.000 0.429 114 D N 2.516 122.562 120.400 -0.589 0.000 2.414 114 D HA 0.350 4.991 4.640 0.000 0.000 0.241 114 D C 1.097 177.314 176.300 -0.139 0.000 1.008 114 D CA -0.143 53.662 54.000 -0.325 0.000 1.001 114 D CB 1.694 42.379 40.800 -0.192 0.000 1.277 114 D HN 0.359 nan 8.370 nan 0.000 0.538 115 S N -0.703 114.951 115.700 -0.076 0.000 2.537 115 S HA -0.140 4.330 4.470 0.000 0.000 0.240 115 S C 0.755 175.347 174.600 -0.014 0.000 0.981 115 S CA 0.516 58.686 58.200 -0.050 0.000 0.948 115 S CB -0.338 62.838 63.200 -0.040 0.000 0.759 115 S HN 0.444 nan 8.310 nan 0.000 0.531 116 D N 1.349 121.755 120.400 0.009 0.000 2.347 116 D HA 0.227 4.867 4.640 0.000 0.000 0.213 116 D C 1.587 177.944 176.300 0.096 0.000 0.985 116 D CA 1.010 55.037 54.000 0.045 0.000 0.879 116 D CB -0.026 40.811 40.800 0.062 0.000 0.919 116 D HN 0.610 nan 8.370 nan 0.000 0.526 117 G N -0.288 108.560 108.800 0.079 0.000 2.179 117 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 117 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 117 G C 0.545 175.471 174.900 0.042 0.000 0.990 117 G CA 0.144 45.329 45.100 0.143 0.000 0.646 117 G HN 0.276 nan 8.290 nan 0.000 0.517 118 T N 0.896 115.466 114.554 0.027 0.000 2.888 118 T HA 0.469 4.819 4.350 0.000 0.000 0.301 118 T C 0.386 175.071 174.700 -0.025 0.000 1.001 118 T CA 0.574 62.698 62.100 0.040 0.000 1.147 118 T CB 1.061 70.011 68.868 0.137 0.000 0.931 118 T HN 0.574 nan 8.240 nan 0.000 0.541 119 R N 3.733 124.254 120.500 0.035 0.000 2.500 119 R HA 0.542 4.882 4.340 0.000 0.000 0.299 119 R C -1.689 174.723 176.300 0.187 0.000 1.038 119 R CA -0.559 55.575 56.100 0.056 0.000 0.903 119 R CB 0.512 30.817 30.300 0.008 0.000 1.177 119 R HN 0.546 nan 8.270 nan 0.000 0.455 120 L N 3.674 125.053 121.223 0.259 0.000 2.385 120 L HA 0.530 4.870 4.340 0.000 0.000 0.273 120 L C -0.497 176.539 176.870 0.278 0.000 0.990 120 L CA -0.989 54.025 54.840 0.291 0.000 0.821 120 L CB 2.270 44.524 42.059 0.326 0.000 1.279 120 L HN 0.512 nan 8.230 nan 0.000 0.412 121 K N 1.300 121.785 120.400 0.141 0.000 2.143 121 K HA 0.763 5.083 4.320 0.000 0.000 0.272 121 K C -0.216 176.461 176.600 0.128 0.000 1.001 121 K CA -0.191 55.986 56.287 -0.183 0.000 0.915 121 K CB 1.519 33.796 32.500 -0.372 0.000 1.047 121 K HN 0.795 nan 8.250 nan 0.000 0.458 122 G N 1.719 110.622 108.800 0.171 0.000 2.600 122 G HA2 0.141 4.101 3.960 0.000 0.000 0.293 122 G HA3 0.141 4.101 3.960 0.000 0.000 0.293 122 G C -0.862 173.963 174.900 -0.125 0.000 1.408 122 G CA -0.533 44.533 45.100 -0.057 0.000 0.782 122 G HN 0.595 nan 8.290 nan 0.000 0.482 123 D N -0.951 119.293 120.400 -0.260 0.000 2.379 123 D HA 0.206 4.846 4.640 0.000 0.000 0.218 123 D C 0.638 176.836 176.300 -0.171 0.000 1.006 123 D CA 0.919 54.851 54.000 -0.113 0.000 0.893 123 D CB 1.059 41.818 40.800 -0.068 0.000 1.019 123 D HN 0.260 nan 8.370 nan 0.000 0.503 124 I N 0.334 120.658 120.570 -0.409 0.000 2.534 124 I HA 0.335 4.505 4.170 0.000 0.000 0.288 124 I C -1.279 174.596 176.117 -0.402 0.000 1.077 124 I CA -0.640 60.500 61.300 -0.268 0.000 1.051 124 I CB 2.153 39.997 38.000 -0.260 0.000 1.234 124 I HN -0.309 nan 8.210 nan 0.000 0.425 125 F N 4.242 124.255 119.950 0.104 0.000 2.581 125 F HA 0.546 5.073 4.527 0.000 0.000 0.311 125 F C -0.558 175.183 175.800 -0.097 0.000 1.113 125 F CA -0.622 57.422 58.000 0.073 0.000 0.935 125 F CB 2.106 41.159 39.000 0.089 0.000 1.232 125 F HN 0.314 nan 8.300 nan 0.000 0.445 126 C N 3.025 122.286 119.300 -0.065 0.000 2.431 126 C HA 0.811 5.271 4.460 0.000 0.000 0.321 126 C C -0.677 174.266 174.990 -0.078 0.000 1.202 126 C CA -0.963 57.861 59.018 -0.323 0.000 1.398 126 C CB 1.164 28.269 27.740 -1.058 0.000 2.047 126 C HN 0.542 nan 8.230 nan 0.000 0.465 127 V N 2.921 122.843 119.914 0.013 0.000 2.656 127 V HA 1.017 5.137 4.120 0.000 0.000 0.307 127 V C 0.336 176.471 176.094 0.068 0.000 1.051 127 V CA 0.458 62.806 62.300 0.081 0.000 0.893 127 V CB 1.497 33.414 31.823 0.157 0.000 0.999 127 V HN 1.427 nan 8.190 nan 0.000 0.426 128 G N 2.697 111.545 108.800 0.079 0.000 2.357 128 G HA2 0.098 4.058 3.960 0.000 0.000 0.643 128 G HA3 0.098 4.058 3.960 0.000 0.000 0.643 128 G C 0.436 175.391 174.900 0.092 0.000 1.358 128 G CA -0.004 45.144 45.100 0.079 0.000 0.986 128 G HN 1.326 nan 8.290 nan 0.000 0.620 129 S N -1.132 114.633 115.700 0.107 0.000 2.465 129 S HA 0.113 4.583 4.470 0.000 0.000 0.241 129 S C 2.036 176.757 174.600 0.203 0.000 1.000 129 S CA 2.004 60.289 58.200 0.142 0.000 0.964 129 S CB 0.073 63.377 63.200 0.174 0.000 0.763 129 S HN 2.071 nan 8.310 nan 0.000 0.512 130 G N 1.279 110.203 108.800 0.205 0.000 3.126 130 G HA2 0.166 4.126 3.960 0.000 0.000 0.224 130 G HA3 0.166 4.126 3.960 0.000 0.000 0.224 130 G C 1.263 176.297 174.900 0.222 0.000 1.142 130 G CA 0.168 45.464 45.100 0.327 0.000 0.759 130 G HN 0.702 nan 8.290 nan 0.000 0.550 131 Q N 1.051 120.905 119.800 0.090 0.000 2.096 131 Q HA -0.250 4.090 4.340 0.000 0.000 0.208 131 Q C 2.236 178.243 176.000 0.012 0.000 0.993 131 Q CA 2.373 58.172 55.803 -0.006 0.000 0.862 131 Q CB -1.423 27.328 28.738 0.022 0.000 0.915 131 Q HN 0.344 nan 8.270 nan 0.000 0.416 132 T N -1.780 112.757 114.554 -0.028 0.000 2.803 132 T HA -0.132 4.218 4.350 0.000 0.000 0.269 132 T C 1.409 176.015 174.700 -0.157 0.000 1.052 132 T CA 1.205 63.248 62.100 -0.094 0.000 1.136 132 T CB -0.430 68.239 68.868 -0.333 0.000 0.864 132 T HN 0.311 nan 8.240 nan 0.000 0.467 133 F N 2.187 122.193 119.950 0.093 0.000 2.163 133 F HA 0.380 4.907 4.527 0.000 0.000 0.297 133 F C 2.928 178.767 175.800 0.065 0.000 1.094 133 F CA 0.271 58.319 58.000 0.079 0.000 1.290 133 F CB -1.065 37.979 39.000 0.074 0.000 1.017 133 F HN 0.264 nan 8.300 nan 0.000 0.483 134 A N -1.051 121.878 122.820 0.182 0.000 1.930 134 A HA -0.169 4.152 4.320 0.000 0.000 0.217 134 A C 2.052 179.659 177.584 0.038 0.000 1.175 134 A CA 1.133 53.209 52.037 0.066 0.000 0.627 134 A CB -1.350 17.633 19.000 -0.029 0.000 0.815 134 A HN 0.449 nan 8.150 nan 0.000 0.443 135 Y N 0.045 120.364 120.300 0.032 0.000 2.181 135 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 135 Y C 2.792 178.684 175.900 -0.014 0.000 1.146 135 Y CA 0.647 58.740 58.100 -0.011 0.000 1.164 135 Y CB -0.432 38.005 38.460 -0.038 0.000 0.982 135 Y HN 0.405 nan 8.280 nan 0.000 0.515 136 G N -0.337 108.566 108.800 0.171 0.000 2.491 136 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 136 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 136 G C 1.720 176.664 174.900 0.074 0.000 1.180 136 G CA 1.573 46.733 45.100 0.098 0.000 0.774 136 G HN 0.258 nan 8.290 nan 0.000 0.562 137 V N 0.414 120.373 119.914 0.076 0.000 2.261 137 V HA -0.129 3.991 4.120 0.000 0.000 0.246 137 V C 2.806 178.912 176.094 0.021 0.000 1.047 137 V CA 1.608 63.931 62.300 0.039 0.000 1.015 137 V CB -0.532 31.314 31.823 0.038 0.000 0.642 137 V HN 0.272 nan 8.190 nan 0.000 0.446 138 L N 0.219 121.457 121.223 0.025 0.000 1.989 138 L HA -0.202 4.138 4.340 0.000 0.000 0.211 138 L C 2.223 179.095 176.870 0.003 0.000 1.071 138 L CA 2.097 56.927 54.840 -0.017 0.000 0.749 138 L CB -0.996 41.055 42.059 -0.013 0.000 0.890 138 L HN 0.335 nan 8.230 nan 0.000 0.431 139 D N -1.194 119.233 120.400 0.045 0.000 2.182 139 D HA -0.148 4.492 4.640 0.000 0.000 0.201 139 D C 2.201 178.519 176.300 0.030 0.000 0.986 139 D CA 1.527 55.546 54.000 0.031 0.000 0.847 139 D CB -0.070 40.740 40.800 0.017 0.000 0.942 139 D HN 0.500 nan 8.370 nan 0.000 0.467 140 S N -1.016 114.696 115.700 0.020 0.000 2.575 140 S HA 0.084 4.554 4.470 0.000 0.000 0.215 140 S C 1.119 175.719 174.600 -0.001 0.000 0.966 140 S CA -0.073 58.133 58.200 0.009 0.000 0.911 140 S CB 0.168 63.370 63.200 0.003 0.000 0.780 140 S HN 0.053 nan 8.310 nan 0.000 0.514 141 N N -0.564 118.133 118.700 -0.005 0.000 2.211 141 N HA 0.227 4.967 4.740 0.000 0.000 0.216 141 N C -0.432 175.035 175.510 -0.070 0.000 1.240 141 N CA -0.405 52.625 53.050 -0.034 0.000 0.895 141 N CB 0.114 38.581 38.487 -0.033 0.000 1.102 141 N HN 0.499 nan 8.380 nan 0.000 0.498 142 Y N 1.992 122.184 120.300 -0.180 0.000 2.526 142 Y HA 0.272 4.822 4.550 0.000 0.000 0.330 142 Y C -0.509 175.324 175.900 -0.112 0.000 1.156 142 Y CA 0.221 58.173 58.100 -0.247 0.000 1.419 142 Y CB 0.349 38.623 38.460 -0.310 0.000 1.250 142 Y HN -0.243 nan 8.280 nan 0.000 0.540 143 K N 6.178 125.973 120.400 -1.008 0.000 2.502 143 K HA 0.073 4.393 4.320 0.000 0.000 0.257 143 K C -0.306 175.815 176.600 -0.799 0.000 0.938 143 K CA -0.675 55.219 56.287 -0.654 0.000 0.819 143 K CB 0.590 32.925 32.500 -0.275 0.000 1.333 143 K HN 0.845 nan 8.250 nan 0.000 0.434 144 W N 3.315 124.324 121.300 -0.485 0.000 2.465 144 W HA -0.101 4.559 4.660 0.000 0.000 0.268 144 W C -0.465 176.048 176.519 -0.011 0.000 1.242 144 W CA 1.434 58.684 57.345 -0.158 0.000 1.248 144 W CB 0.512 29.977 29.460 0.007 0.000 1.118 144 W HN 0.583 nan 8.180 nan 0.000 0.587 145 D N 1.547 121.901 120.400 -0.077 0.000 2.328 145 D HA 0.001 4.641 4.640 0.000 0.000 0.221 145 D C 0.501 176.768 176.300 -0.055 0.000 1.072 145 D CA 0.118 54.078 54.000 -0.066 0.000 0.850 145 D CB 0.187 41.004 40.800 0.028 0.000 0.922 145 D HN -0.013 nan 8.370 nan 0.000 0.516 146 L N 1.807 122.984 121.223 -0.075 0.000 2.529 146 L HA -0.074 4.267 4.340 0.000 0.000 0.287 146 L C 1.176 178.113 176.870 0.112 0.000 1.241 146 L CA 0.142 54.961 54.840 -0.035 0.000 0.857 146 L CB 0.367 42.337 42.059 -0.150 0.000 1.113 146 L HN -0.055 nan 8.230 nan 0.000 0.504 147 S N 1.651 117.384 115.700 0.055 0.000 2.601 147 S HA 0.266 4.736 4.470 0.000 0.000 0.271 147 S C 1.267 175.948 174.600 0.135 0.000 1.305 147 S CA -0.845 57.411 58.200 0.094 0.000 1.022 147 S CB 1.167 64.382 63.200 0.026 0.000 0.940 147 S HN 0.339 nan 8.310 nan 0.000 0.525 148 V N 1.737 121.764 119.914 0.189 0.000 2.527 148 V HA -0.199 3.921 4.120 0.000 0.000 0.255 148 V C 2.682 178.717 176.094 -0.098 0.000 1.081 148 V CA 2.411 64.757 62.300 0.076 0.000 1.092 148 V CB -1.163 30.642 31.823 -0.030 0.000 0.673 148 V HN 1.040 nan 8.190 nan 0.000 0.470 149 E N -0.140 120.029 120.200 -0.052 0.000 2.046 149 E HA -0.210 4.140 4.350 0.000 0.000 0.190 149 E C 1.869 178.436 176.600 -0.054 0.000 0.982 149 E CA 1.384 57.743 56.400 -0.068 0.000 0.800 149 E CB -0.001 29.674 29.700 -0.042 0.000 0.756 149 E HN 0.608 nan 8.360 nan 0.000 0.449 150 D N 0.503 120.876 120.400 -0.045 0.000 2.097 150 D HA -0.110 4.530 4.640 0.000 0.000 0.197 150 D C 1.826 178.115 176.300 -0.019 0.000 0.984 150 D CA 1.353 55.339 54.000 -0.024 0.000 0.826 150 D CB -0.468 40.304 40.800 -0.046 0.000 0.973 150 D HN 0.256 nan 8.370 nan 0.000 0.460 151 A N 0.975 123.717 122.820 -0.130 0.000 1.869 151 A HA -0.211 4.109 4.320 0.000 0.000 0.218 151 A C 2.387 179.930 177.584 -0.069 0.000 1.203 151 A CA 1.375 53.292 52.037 -0.201 0.000 0.638 151 A CB -1.077 17.379 19.000 -0.907 0.000 0.831 151 A HN 0.238 nan 8.150 nan 0.000 0.450 152 L N -2.352 118.768 121.223 -0.172 0.000 2.013 152 L HA -0.260 4.080 4.340 0.000 0.000 0.212 152 L C 2.640 179.477 176.870 -0.055 0.000 1.073 152 L CA 2.215 56.964 54.840 -0.152 0.000 0.753 152 L CB -0.635 41.278 42.059 -0.244 0.000 0.890 152 L HN 0.647 nan 8.230 nan 0.000 0.432 153 Y N 0.007 120.237 120.300 -0.117 0.000 2.224 153 Y HA -0.280 4.270 4.550 0.000 0.000 0.289 153 Y C 2.341 178.214 175.900 -0.045 0.000 1.146 153 Y CA 1.435 59.478 58.100 -0.093 0.000 1.182 153 Y CB -0.030 38.375 38.460 -0.093 0.000 0.983 153 Y HN 0.064 nan 8.280 nan 0.000 0.524 154 L N 0.401 121.658 121.223 0.057 0.000 2.046 154 L HA -0.044 4.296 4.340 0.000 0.000 0.208 154 L C 2.397 179.270 176.870 0.004 0.000 1.077 154 L CA 2.331 57.178 54.840 0.011 0.000 0.747 154 L CB -1.394 40.673 42.059 0.012 0.000 0.896 154 L HN 0.304 nan 8.230 nan 0.000 0.432 155 G N -0.784 108.088 108.800 0.121 0.000 2.433 155 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 155 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 155 G C 1.695 176.582 174.900 -0.021 0.000 1.186 155 G CA 0.830 46.008 45.100 0.130 0.000 0.779 155 G HN 0.437 nan 8.290 nan 0.000 0.543 156 K N 0.230 120.558 120.400 -0.119 0.000 2.074 156 K HA -0.194 4.126 4.320 0.000 0.000 0.209 156 K C 2.580 179.046 176.600 -0.224 0.000 1.048 156 K CA 1.559 57.738 56.287 -0.179 0.000 0.926 156 K CB -0.114 32.206 32.500 -0.300 0.000 0.713 156 K HN 0.165 nan 8.250 nan 0.000 0.444 157 R N 0.678 120.958 120.500 -0.368 0.000 2.092 157 R HA 0.009 4.349 4.340 0.000 0.000 0.231 157 R C 2.071 178.317 176.300 -0.090 0.000 1.119 157 R CA 1.950 57.862 56.100 -0.313 0.000 0.970 157 R CB -0.532 29.494 30.300 -0.457 0.000 0.864 157 R HN 0.114 nan 8.270 nan 0.000 0.440 158 S N 0.309 115.979 115.700 -0.050 0.000 2.383 158 S HA -0.034 4.436 4.470 0.000 0.000 0.227 158 S C 1.692 176.322 174.600 0.050 0.000 1.026 158 S CA 1.028 59.242 58.200 0.022 0.000 0.981 158 S CB -0.162 63.057 63.200 0.031 0.000 0.818 158 S HN 0.195 nan 8.310 nan 0.000 0.472 159 I N 1.270 121.857 120.570 0.029 0.000 2.315 159 I HA -0.050 4.120 4.170 0.000 0.000 0.248 159 I C 2.167 178.312 176.117 0.047 0.000 1.117 159 I CA 0.772 62.098 61.300 0.043 0.000 1.404 159 I CB -1.252 36.769 38.000 0.036 0.000 1.071 159 I HN 0.268 nan 8.210 nan 0.000 0.419 160 L N 1.583 122.828 121.223 0.037 0.000 2.046 160 L HA -0.124 4.216 4.340 0.000 0.000 0.208 160 L C 2.598 179.560 176.870 0.154 0.000 1.077 160 L CA 2.184 57.063 54.840 0.066 0.000 0.747 160 L CB -0.876 41.220 42.059 0.062 0.000 0.896 160 L HN 0.185 nan 8.230 nan 0.000 0.432 161 A N -0.536 122.403 122.820 0.198 0.000 1.908 161 A HA -0.160 4.160 4.320 0.000 0.000 0.218 161 A C 2.441 180.115 177.584 0.151 0.000 1.181 161 A CA 2.099 54.294 52.037 0.263 0.000 0.627 161 A CB -1.192 17.931 19.000 0.206 0.000 0.818 161 A HN 0.596 nan 8.150 nan 0.000 0.445 162 A N -0.259 122.637 122.820 0.125 0.000 1.873 162 A HA 0.222 4.542 4.320 0.000 0.000 0.215 162 A C 2.524 180.074 177.584 -0.056 0.000 1.186 162 A CA 1.967 54.051 52.037 0.078 0.000 0.616 162 A CB -1.140 17.958 19.000 0.162 0.000 0.823 162 A HN 1.155 nan 8.150 nan 0.000 0.442 163 A N -0.958 121.852 122.820 -0.016 0.000 1.986 163 A HA -0.235 4.085 4.320 0.000 0.000 0.220 163 A C 2.008 179.512 177.584 -0.134 0.000 1.171 163 A CA 2.356 54.352 52.037 -0.068 0.000 0.640 163 A CB -0.805 18.164 19.000 -0.052 0.000 0.811 163 A HN 0.783 nan 8.150 nan 0.000 0.451 164 H N -0.784 118.144 119.070 -0.238 0.000 2.333 164 H HA 0.062 4.618 4.556 0.000 0.000 0.302 164 H C 2.238 177.359 175.328 -0.345 0.000 1.075 164 H CA 1.731 57.585 56.048 -0.324 0.000 1.348 164 H CB 0.026 29.653 29.762 -0.225 0.000 1.393 164 H HN 0.242 nan 8.280 nan 0.000 0.509 165 R N 0.326 120.488 120.500 -0.563 0.000 2.080 165 R HA 0.023 4.363 4.340 0.000 0.000 0.222 165 R C 0.033 175.952 176.300 -0.635 0.000 1.107 165 R CA 0.602 56.224 56.100 -0.796 0.000 0.980 165 R CB -0.571 28.923 30.300 -1.344 0.000 0.879 165 R HN 0.358 nan 8.270 nan 0.000 0.439 166 D N 0.535 120.612 120.400 -0.538 0.000 2.325 166 D HA 0.174 4.814 4.640 0.000 0.000 0.251 166 D C 0.780 176.950 176.300 -0.217 0.000 1.196 166 D CA 0.016 53.905 54.000 -0.186 0.000 0.866 166 D CB 1.466 42.298 40.800 0.054 0.000 1.101 166 D HN 0.101 nan 8.370 nan 0.000 0.476 167 A N 3.857 126.498 122.820 -0.299 0.000 2.019 167 A HA -0.197 4.123 4.320 0.000 0.000 0.219 167 A C 1.129 178.362 177.584 -0.585 0.000 1.164 167 A CA 1.116 52.857 52.037 -0.493 0.000 0.644 167 A CB -0.592 18.014 19.000 -0.657 0.000 0.805 167 A HN 0.701 nan 8.150 nan 0.000 0.449 168 Y N 0.137 120.420 120.300 -0.028 0.000 2.461 168 Y HA 0.305 4.855 4.550 0.000 0.000 0.277 168 Y C 0.578 176.466 175.900 -0.020 0.000 1.182 168 Y CA -0.155 57.934 58.100 -0.018 0.000 1.276 168 Y CB -0.017 38.449 38.460 0.010 0.000 1.087 168 Y HN 0.091 nan 8.280 nan 0.000 0.519 169 S N -0.721 114.991 115.700 0.021 0.000 2.542 169 S HA 0.854 5.324 4.470 0.000 0.000 0.293 169 S C 0.281 174.853 174.600 -0.048 0.000 1.089 169 S CA -0.271 57.938 58.200 0.015 0.000 0.961 169 S CB 2.119 65.343 63.200 0.040 0.000 1.062 169 S HN 0.482 nan 8.310 nan 0.000 0.483 170 G N 0.092 108.871 108.800 -0.036 0.000 2.373 170 G HA2 0.501 4.461 3.960 0.000 0.000 0.250 170 G HA3 0.501 4.461 3.960 0.000 0.000 0.250 170 G C 0.295 175.168 174.900 -0.045 0.000 1.304 170 G CA 0.306 45.369 45.100 -0.062 0.000 0.948 170 G HN 1.750 nan 8.290 nan 0.000 0.474 171 G N -0.791 107.972 108.800 -0.061 0.000 5.347 171 G HA2 0.250 4.210 3.960 0.000 0.000 0.299 171 G HA3 0.250 4.210 3.960 0.000 0.000 0.299 171 G C 0.911 175.799 174.900 -0.019 0.000 1.492 171 G CA 2.009 47.082 45.100 -0.045 0.000 0.991 171 G HN 2.799 nan 8.290 nan 0.000 0.749 172 S N -1.470 114.232 115.700 0.003 0.000 2.625 172 S HA 0.749 5.219 4.470 0.000 0.000 0.271 172 S C -1.049 173.585 174.600 0.056 0.000 1.161 172 S CA -0.029 58.190 58.200 0.031 0.000 0.820 172 S CB 2.361 65.578 63.200 0.028 0.000 1.137 172 S HN 1.486 nan 8.310 nan 0.000 0.470 173 V N 1.547 121.519 119.914 0.097 0.000 2.513 173 V HA 0.552 4.672 4.120 0.000 0.000 0.299 173 V C -0.664 175.532 176.094 0.170 0.000 1.035 173 V CA -0.709 61.668 62.300 0.128 0.000 0.889 173 V CB 1.258 33.160 31.823 0.133 0.000 0.988 173 V HN 0.932 nan 8.190 nan 0.000 0.440 174 N N 3.546 122.355 118.700 0.181 0.000 2.372 174 N HA 0.674 5.414 4.740 0.000 0.000 0.285 174 N C -1.223 174.452 175.510 0.275 0.000 1.008 174 N CA -0.486 52.711 53.050 0.246 0.000 0.880 174 N CB 1.756 40.428 38.487 0.309 0.000 1.239 174 N HN 0.574 nan 8.380 nan 0.000 0.484 175 L N 2.639 123.970 121.223 0.179 0.000 2.331 175 L HA 0.567 4.907 4.340 0.000 0.000 0.275 175 L C -1.188 175.740 176.870 0.097 0.000 1.022 175 L CA -0.741 54.196 54.840 0.163 0.000 0.812 175 L CB 0.927 43.057 42.059 0.118 0.000 1.257 175 L HN 0.519 nan 8.230 nan 0.000 0.435 176 Y N 0.392 120.822 120.300 0.217 0.000 2.504 176 Y HA 0.349 4.899 4.550 0.000 0.000 0.344 176 Y C -0.568 175.540 175.900 0.346 0.000 1.023 176 Y CA -0.702 57.582 58.100 0.307 0.000 1.020 176 Y CB 1.881 40.455 38.460 0.189 0.000 1.282 176 Y HN 0.466 nan 8.280 nan 0.000 0.454 177 H N 2.423 121.797 119.070 0.507 0.000 2.547 177 H HA 0.725 5.281 4.556 0.000 0.000 0.342 177 H C -1.776 173.812 175.328 0.434 0.000 1.048 177 H CA -0.914 55.372 56.048 0.398 0.000 1.204 177 H CB 1.345 31.345 29.762 0.396 0.000 1.493 177 H HN 0.496 nan 8.280 nan 0.000 0.511 178 V N 5.464 125.608 119.914 0.383 0.000 2.347 178 V HA 0.223 4.343 4.120 0.000 0.000 0.280 178 V C 0.405 176.601 176.094 0.170 0.000 1.021 178 V CA -0.512 61.958 62.300 0.284 0.000 0.847 178 V CB 1.211 33.243 31.823 0.348 0.000 0.990 178 V HN 0.898 nan 8.190 nan 0.000 0.444 179 T N -0.025 114.552 114.554 0.038 0.000 2.942 179 T HA 0.407 4.757 4.350 0.000 0.000 0.289 179 T C 0.837 175.448 174.700 -0.148 0.000 1.044 179 T CA -0.498 61.574 62.100 -0.047 0.000 1.023 179 T CB 1.994 70.723 68.868 -0.233 0.000 1.123 179 T HN 0.645 nan 8.240 nan 0.000 0.512 180 E N 0.263 119.979 120.200 -0.807 0.000 2.273 180 E HA -0.154 4.197 4.350 0.000 0.000 0.198 180 E C -0.073 176.475 176.600 -0.086 0.000 1.002 180 E CA 1.092 57.118 56.400 -0.623 0.000 0.828 180 E CB 0.073 29.242 29.700 -0.885 0.000 0.747 180 E HN 0.623 nan 8.360 nan 0.000 0.491 184 W N -0.337 120.941 121.300 -0.037 0.000 2.359 184 W HA 0.783 5.443 4.660 0.000 0.000 0.344 184 W C -1.103 175.469 176.519 0.088 0.000 1.170 184 W CA -1.273 56.125 57.345 0.088 0.000 1.296 184 W CB 0.684 30.261 29.460 0.196 0.000 1.197 184 W HN 0.347 nan 8.180 nan 0.000 0.618 185 I N 2.712 123.597 120.570 0.525 0.000 2.439 185 I HA 0.105 4.275 4.170 0.000 0.000 0.285 185 I C -0.727 175.622 176.117 0.386 0.000 1.021 185 I CA -1.110 60.389 61.300 0.333 0.000 1.091 185 I CB 1.278 39.356 38.000 0.130 0.000 1.242 185 I HN 0.310 nan 8.210 nan 0.000 0.439 186 Y N 5.856 126.260 120.300 0.173 0.000 2.511 186 Y HA 0.118 4.668 4.550 0.000 0.000 0.332 186 Y C 0.496 176.180 175.900 -0.361 0.000 1.177 186 Y CA 0.281 58.199 58.100 -0.302 0.000 1.422 186 Y CB 0.279 38.598 38.460 -0.235 0.000 1.271 186 Y HN 0.475 nan 8.280 nan 0.000 0.550 187 H N 4.892 123.562 119.070 -0.666 0.000 2.481 187 H HA 0.301 4.857 4.556 0.000 0.000 0.273 187 H C 0.791 175.727 175.328 -0.653 0.000 1.145 187 H CA 0.431 56.197 56.048 -0.469 0.000 0.964 187 H CB -0.051 29.628 29.762 -0.138 0.000 1.722 187 H HN 0.978 nan 8.280 nan 0.000 0.573 188 G N 1.666 109.578 108.800 -1.481 0.000 2.829 188 G HA2 -0.257 3.703 3.960 0.000 0.000 0.628 188 G HA3 -0.257 3.703 3.960 0.000 0.000 0.628 188 G C -0.475 174.010 174.900 -0.693 0.000 1.412 188 G CA -0.512 43.952 45.100 -1.059 0.000 0.864 188 G HN 0.463 nan 8.290 nan 0.000 0.544 189 N N 0.490 118.891 118.700 -0.499 0.000 2.417 189 N HA 0.378 5.118 4.740 0.000 0.000 0.274 189 N C -0.891 174.309 175.510 -0.517 0.000 0.987 189 N CA -0.522 52.355 53.050 -0.289 0.000 0.912 189 N CB 0.582 39.052 38.487 -0.028 0.000 1.177 189 N HN 0.585 nan 8.380 nan 0.000 0.490 190 H N 1.997 121.073 119.070 0.011 0.000 2.685 190 H HA 0.098 4.654 4.556 0.000 0.000 0.307 190 H C -0.809 174.526 175.328 0.011 0.000 1.017 190 H CA -0.582 55.470 56.048 0.007 0.000 1.237 190 H CB 0.887 30.647 29.762 -0.004 0.000 1.409 190 H HN 0.642 nan 8.280 nan 0.000 0.488 191 D N 2.849 123.295 120.400 0.077 0.000 2.451 191 D HA -0.052 4.588 4.640 0.000 0.000 0.254 191 D C 1.144 177.476 176.300 0.053 0.000 1.204 191 D CA -0.100 53.931 54.000 0.051 0.000 0.896 191 D CB 1.064 41.889 40.800 0.041 0.000 1.136 191 D HN 0.193 nan 8.370 nan 0.000 0.499 192 V N 4.360 124.285 119.914 0.020 0.000 2.469 192 V HA -0.178 3.943 4.120 0.000 0.000 0.251 192 V C 2.370 178.439 176.094 -0.042 0.000 1.064 192 V CA 2.054 64.345 62.300 -0.015 0.000 1.066 192 V CB -0.963 30.826 31.823 -0.057 0.000 0.667 192 V HN 0.832 nan 8.190 nan 0.000 0.461 193 G N 0.181 108.964 108.800 -0.028 0.000 2.545 193 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 193 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 193 G C 1.452 176.395 174.900 0.071 0.000 1.218 193 G CA 1.117 46.209 45.100 -0.013 0.000 0.787 193 G HN 0.582 nan 8.290 nan 0.000 0.571 194 E N -0.222 120.051 120.200 0.122 0.000 2.107 194 E HA 0.008 4.358 4.350 0.000 0.000 0.191 194 E C 2.348 179.039 176.600 0.152 0.000 0.982 194 E CA 0.350 56.863 56.400 0.189 0.000 0.809 194 E CB -0.161 29.625 29.700 0.143 0.000 0.756 194 E HN 0.295 nan 8.360 nan 0.000 0.459 195 L N 0.622 121.900 121.223 0.092 0.000 2.079 195 L HA -0.150 4.190 4.340 0.000 0.000 0.210 195 L C 1.980 178.855 176.870 0.009 0.000 1.081 195 L CA 1.553 56.429 54.840 0.059 0.000 0.752 195 L CB -0.539 41.547 42.059 0.044 0.000 0.896 195 L HN 0.099 nan 8.230 nan 0.000 0.433 196 F N -0.944 118.867 119.950 -0.232 0.000 2.069 196 F HA -0.273 4.254 4.527 0.000 0.000 0.298 196 F C 1.943 177.550 175.800 -0.321 0.000 1.113 196 F CA 2.069 59.797 58.000 -0.454 0.000 1.214 196 F CB -0.564 37.953 39.000 -0.806 0.000 0.978 196 F HN 0.132 nan 8.300 nan 0.000 0.474 197 W N 0.871 122.162 121.300 -0.015 0.000 2.358 197 W HA -0.160 4.500 4.660 0.000 0.000 0.303 197 W C 2.662 179.119 176.519 -0.102 0.000 1.208 197 W CA 1.229 58.528 57.345 -0.076 0.000 1.274 197 W CB -0.533 28.954 29.460 0.044 0.000 1.138 197 W HN -0.057 nan 8.180 nan 0.000 0.515 198 K N 0.733 121.239 120.400 0.177 0.000 1.978 198 K HA -0.227 4.093 4.320 0.000 0.000 0.214 198 K C 1.781 178.409 176.600 0.046 0.000 1.049 198 K CA 2.262 58.610 56.287 0.101 0.000 0.939 198 K CB -0.725 31.832 32.500 0.094 0.000 0.721 198 K HN -0.018 nan 8.250 nan 0.000 0.441 199 V N 2.187 122.108 119.914 0.011 0.000 2.324 199 V HA -0.294 3.826 4.120 0.000 0.000 0.250 199 V C 2.588 178.678 176.094 -0.007 0.000 1.060 199 V CA 2.212 64.528 62.300 0.028 0.000 1.042 199 V CB -0.595 31.244 31.823 0.027 0.000 0.650 199 V HN 0.464 nan 8.190 nan 0.000 0.450 200 K N -0.114 120.215 120.400 -0.118 0.000 2.009 200 K HA -0.273 4.047 4.320 0.000 0.000 0.210 200 K C 2.279 178.880 176.600 0.000 0.000 1.049 200 K CA 2.232 58.465 56.287 -0.090 0.000 0.929 200 K CB -0.150 32.212 32.500 -0.231 0.000 0.714 200 K HN 0.632 nan 8.250 nan 0.000 0.440 201 E N 0.721 120.939 120.200 0.031 0.000 2.007 201 E HA -0.201 4.149 4.350 0.000 0.000 0.194 201 E C 1.535 178.144 176.600 0.015 0.000 0.999 201 E CA 1.481 57.901 56.400 0.033 0.000 0.811 201 E CB 0.008 29.734 29.700 0.043 0.000 0.762 201 E HN 0.326 nan 8.360 nan 0.000 0.450 202 E N -0.212 119.998 120.200 0.016 0.000 2.501 202 E HA -0.191 4.159 4.350 0.000 0.000 0.203 202 E C 1.476 178.070 176.600 -0.010 0.000 1.072 202 E CA 0.797 57.198 56.400 0.001 0.000 0.885 202 E CB 0.092 29.795 29.700 0.005 0.000 0.813 202 E HN 0.344 nan 8.360 nan 0.000 0.556 203 E N -1.526 118.673 120.200 -0.003 0.000 2.467 203 E HA 0.061 4.411 4.350 0.000 0.000 0.213 203 E C 1.144 177.727 176.600 -0.028 0.000 0.823 203 E CA 0.648 57.040 56.400 -0.013 0.000 1.233 203 E CB 0.691 30.401 29.700 0.015 0.000 1.233 203 E HN 0.164 nan 8.360 nan 0.000 0.585 204 G N 1.475 110.262 108.800 -0.021 0.000 2.176 204 G HA2 -0.335 3.625 3.960 0.000 0.000 0.253 204 G HA3 -0.335 3.625 3.960 0.000 0.000 0.253 204 G C 0.402 175.274 174.900 -0.046 0.000 0.979 204 G CA 0.656 45.742 45.100 -0.023 0.000 0.641 204 G HN 0.518 nan 8.290 nan 0.000 0.530 205 S N -0.796 114.848 115.700 -0.092 0.000 2.661 205 S HA 0.659 5.129 4.470 0.000 0.000 0.265 205 S C 0.654 175.170 174.600 -0.140 0.000 1.225 205 S CA 0.310 58.379 58.200 -0.218 0.000 0.986 205 S CB 0.632 63.581 63.200 -0.419 0.000 1.008 205 S HN 1.280 nan 8.310 nan 0.000 0.565 206 F N -0.549 119.342 119.950 -0.098 0.000 3.091 206 F HA -0.181 4.346 4.527 0.000 0.000 0.288 206 F C 1.162 176.952 175.800 -0.018 0.000 0.907 206 F CA 0.476 58.421 58.000 -0.092 0.000 1.028 206 F CB -2.690 36.124 39.000 -0.311 0.000 1.022 206 F HN 0.793 nan 8.300 nan 0.000 0.665 207 N N 0.797 119.557 118.700 0.101 0.000 2.223 207 N HA -0.205 4.535 4.740 0.000 0.000 0.185 207 N C 1.694 177.282 175.510 0.131 0.000 1.016 207 N CA 1.736 54.844 53.050 0.096 0.000 0.863 207 N CB -0.172 38.343 38.487 0.047 0.000 0.983 207 N HN 0.472 nan 8.380 nan 0.000 0.429 208 N N -0.478 118.313 118.700 0.152 0.000 2.223 208 N HA -0.089 4.651 4.740 0.000 0.000 0.185 208 N C -0.580 175.041 175.510 0.185 0.000 1.016 208 N CA 0.494 53.637 53.050 0.154 0.000 0.863 208 N CB 0.026 38.611 38.487 0.162 0.000 0.983 208 N HN -0.017 nan 8.380 nan 0.000 0.429 209 V N 1.715 121.780 119.914 0.251 0.000 2.555 209 V HA 0.139 4.259 4.120 0.000 0.000 0.286 209 V C 0.489 176.754 176.094 0.284 0.000 1.044 209 V CA -0.386 62.081 62.300 0.277 0.000 1.026 209 V CB 0.953 32.992 31.823 0.360 0.000 0.981 209 V HN 0.100 nan 8.190 nan 0.000 0.480 210 I N 4.336 125.060 120.570 0.257 0.000 2.352 210 I HA 0.551 4.721 4.170 0.000 0.000 0.290 210 I C 0.901 177.194 176.117 0.292 0.000 1.036 210 I CA 0.782 62.212 61.300 0.216 0.000 1.336 210 I CB 0.913 38.994 38.000 0.136 0.000 1.407 210 I HN 0.787 nan 8.210 nan 0.000 0.497 211 G N 0.000 108.931 108.800 0.218 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 45.102 45.100 0.004 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925