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 3bdm_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 0.000 174.747 174.700 0.078 0.000 1.109 1 T CA 0.000 62.147 62.100 0.078 0.000 1.349 1 T CB 0.000 68.900 68.868 0.053 0.000 0.612 2 T N 2.900 117.492 114.554 0.063 0.000 2.879 2 T HA 0.783 5.133 4.350 0.000 0.000 0.290 2 T C -0.455 174.269 174.700 0.041 0.000 0.993 2 T CA -0.796 61.336 62.100 0.052 0.000 0.975 2 T CB 1.535 70.442 68.868 0.066 0.000 0.981 2 T HN 0.855 nan 8.240 nan 0.000 0.439 3 T N 2.284 116.854 114.554 0.027 0.000 2.921 3 T HA 0.769 5.119 4.350 0.000 0.000 0.297 3 T C -0.849 173.867 174.700 0.027 0.000 1.013 3 T CA -1.004 61.118 62.100 0.037 0.000 0.990 3 T CB 1.252 70.147 68.868 0.044 0.000 1.023 3 T HN 0.496 nan 8.240 nan 0.000 0.447 4 L N -0.106 121.150 121.223 0.054 0.000 2.327 4 L HA 1.079 5.419 4.340 0.000 0.000 0.258 4 L C -1.182 175.766 176.870 0.131 0.000 1.024 4 L CA -1.484 53.403 54.840 0.079 0.000 0.825 4 L CB 1.010 43.109 42.059 0.067 0.000 1.386 4 L HN 1.240 nan 8.230 nan 0.000 0.417 5 A N 1.911 124.841 122.820 0.183 0.000 2.512 5 A HA 0.745 5.065 4.320 0.000 0.000 0.294 5 A C -1.420 176.283 177.584 0.198 0.000 1.054 5 A CA -0.408 51.709 52.037 0.134 0.000 0.756 5 A CB 0.973 20.053 19.000 0.133 0.000 1.293 5 A HN 0.969 nan 8.150 nan 0.000 0.395 6 F N -0.041 119.949 119.950 0.066 0.000 2.599 6 F HA 0.887 5.414 4.527 0.000 0.000 0.311 6 F C -0.384 175.502 175.800 0.144 0.000 1.076 6 F CA -1.030 56.990 58.000 0.033 0.000 0.937 6 F CB 1.529 40.507 39.000 -0.036 0.000 1.282 6 F HN 0.616 nan 8.300 nan 0.000 0.460 7 R N 2.370 123.051 120.500 0.301 0.000 2.486 7 R HA 0.774 5.114 4.340 0.000 0.000 0.286 7 R C -1.375 175.123 176.300 0.329 0.000 0.999 7 R CA -0.579 55.675 56.100 0.256 0.000 0.993 7 R CB 1.398 31.841 30.300 0.238 0.000 1.084 7 R HN 0.880 nan 8.270 nan 0.000 0.487 8 F N -0.761 118.855 119.950 -0.556 0.000 3.052 8 F HA 0.199 4.726 4.527 0.000 0.000 0.323 8 F C -1.072 173.758 175.800 -1.616 0.000 1.178 8 F CA -1.425 55.806 58.000 -1.282 0.000 0.892 8 F CB 0.983 39.723 39.000 -0.434 0.000 1.416 8 F HN 0.275 nan 8.300 nan 0.000 0.488 9 Q N 2.632 121.235 119.800 -1.994 0.000 2.604 9 Q HA -0.058 4.282 4.340 0.000 0.000 0.307 9 Q C 0.231 175.715 176.000 -0.860 0.000 1.208 9 Q CA 0.328 55.606 55.803 -0.874 0.000 1.059 9 Q CB 0.434 28.991 28.738 -0.302 0.000 1.127 9 Q HN 0.723 nan 8.270 nan 0.000 0.425 10 K N 2.498 122.937 120.400 0.065 0.000 2.702 10 K HA -0.172 4.148 4.320 0.000 0.000 0.197 10 K C 0.797 177.429 176.600 0.053 0.000 1.024 10 K CA 1.140 57.458 56.287 0.051 0.000 0.913 10 K CB -0.729 31.794 32.500 0.038 0.000 0.766 10 K HN 0.680 nan 8.250 nan 0.000 0.503 11 G N -0.774 107.598 108.800 -0.714 0.000 3.377 11 G HA2 0.670 4.630 3.960 0.000 0.000 0.182 11 G HA3 0.670 4.630 3.960 0.000 0.000 0.182 11 G C -0.922 174.043 174.900 0.108 0.000 1.166 11 G CA -0.772 44.290 45.100 -0.062 0.000 0.771 11 G HN 0.118 nan 8.290 nan 0.000 0.701 12 I N 1.046 121.815 120.570 0.332 0.000 2.545 12 I HA 0.416 4.586 4.170 0.000 0.000 0.292 12 I C -1.121 175.120 176.117 0.208 0.000 1.040 12 I CA -0.704 60.738 61.300 0.237 0.000 1.068 12 I CB 2.436 40.528 38.000 0.154 0.000 1.251 12 I HN 0.083 nan 8.210 nan 0.000 0.424 13 I N 6.099 126.522 120.570 -0.245 0.000 2.404 13 I HA 0.475 4.645 4.170 0.000 0.000 0.293 13 I C -0.373 175.612 176.117 -0.221 0.000 0.992 13 I CA -0.755 60.336 61.300 -0.348 0.000 1.149 13 I CB 1.850 39.284 38.000 -0.942 0.000 1.315 13 I HN 0.143 nan 8.210 nan 0.000 0.446 14 V N 5.125 125.052 119.914 0.021 0.000 2.525 14 V HA 0.800 4.920 4.120 0.000 0.000 0.299 14 V C -0.095 176.084 176.094 0.142 0.000 1.034 14 V CA -0.545 61.798 62.300 0.072 0.000 0.863 14 V CB 1.792 33.653 31.823 0.063 0.000 0.999 14 V HN 0.894 nan 8.190 nan 0.000 0.423 15 A N 4.636 127.525 122.820 0.115 0.000 2.422 15 A HA 1.007 5.327 4.320 0.000 0.000 0.302 15 A C -0.832 176.812 177.584 0.100 0.000 1.041 15 A CA -0.509 51.604 52.037 0.127 0.000 0.708 15 A CB 2.154 21.218 19.000 0.106 0.000 1.257 15 A HN 1.664 nan 8.150 nan 0.000 0.414 16 V N -0.335 119.643 119.914 0.106 0.000 3.188 16 V HA 0.816 4.936 4.120 0.000 0.000 0.305 16 V C -0.761 175.379 176.094 0.077 0.000 1.232 16 V CA -0.615 61.732 62.300 0.078 0.000 1.043 16 V CB 1.911 33.772 31.823 0.063 0.000 1.068 16 V HN 1.019 nan 8.190 nan 0.000 0.439 17 D N 1.234 121.669 120.400 0.058 0.000 2.530 17 D HA 0.524 5.164 4.640 0.000 0.000 0.282 17 D C 0.408 176.733 176.300 0.041 0.000 1.204 17 D CA 0.151 54.179 54.000 0.048 0.000 1.093 17 D CB 1.540 42.362 40.800 0.037 0.000 1.154 17 D HN 1.317 nan 8.370 nan 0.000 0.593 18 S N -2.269 113.446 115.700 0.025 0.000 3.041 18 S HA 0.171 4.641 4.470 0.000 0.000 0.250 18 S C 0.102 174.700 174.600 -0.003 0.000 0.898 18 S CA -0.829 57.381 58.200 0.016 0.000 1.100 18 S CB -0.053 63.159 63.200 0.019 0.000 1.149 18 S HN 0.552 nan 8.310 nan 0.000 0.540 19 R N 1.445 121.943 120.500 -0.003 0.000 2.312 19 R HA 0.769 5.109 4.340 0.000 0.000 0.311 19 R C -0.749 175.541 176.300 -0.017 0.000 1.004 19 R CA -0.100 55.988 56.100 -0.020 0.000 0.902 19 R CB 1.009 31.302 30.300 -0.011 0.000 1.073 19 R HN 0.383 nan 8.270 nan 0.000 0.457 20 A N 3.112 125.906 122.820 -0.043 0.000 2.343 20 A HA 0.550 4.870 4.320 0.000 0.000 0.316 20 A C -0.673 176.871 177.584 -0.066 0.000 1.104 20 A CA -0.648 51.365 52.037 -0.040 0.000 0.768 20 A CB 1.527 20.510 19.000 -0.029 0.000 1.213 20 A HN 0.852 nan 8.150 nan 0.000 0.456 21 T N -1.412 113.105 114.554 -0.062 0.000 2.907 21 T HA 0.850 5.200 4.350 0.000 0.000 0.290 21 T C -0.368 174.318 174.700 -0.023 0.000 1.066 21 T CA -0.282 61.780 62.100 -0.063 0.000 1.012 21 T CB 2.000 70.813 68.868 -0.091 0.000 1.184 21 T HN 1.909 nan 8.240 nan 0.000 0.522 22 A N 0.379 123.235 122.820 0.059 0.000 2.872 22 A HA 0.789 5.109 4.320 0.000 0.000 0.305 22 A C 0.735 178.382 177.584 0.105 0.000 1.171 22 A CA 0.129 52.217 52.037 0.084 0.000 0.782 22 A CB -0.107 19.005 19.000 0.186 0.000 1.329 22 A HN 2.279 nan 8.150 nan 0.000 0.432 23 G N 2.119 110.921 108.800 0.003 0.000 2.498 23 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 23 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 23 G C 0.455 175.435 174.900 0.133 0.000 1.170 23 G CA 0.278 45.408 45.100 0.050 0.000 0.944 23 G HN 0.823 nan 8.290 nan 0.000 0.567 24 N N 0.543 119.364 118.700 0.202 0.000 2.398 24 N HA 0.058 4.798 4.740 0.000 0.000 0.188 24 N C 0.518 176.175 175.510 0.244 0.000 1.122 24 N CA 0.543 53.735 53.050 0.237 0.000 0.866 24 N CB 0.171 38.764 38.487 0.177 0.000 0.970 24 N HN 0.575 nan 8.380 nan 0.000 0.462 25 W N 2.066 123.391 121.300 0.043 0.000 2.322 25 W HA 0.285 4.945 4.660 0.000 0.000 0.307 25 W C -1.036 175.496 176.519 0.023 0.000 1.220 25 W CA -0.475 56.884 57.345 0.024 0.000 1.210 25 W CB 0.814 30.278 29.460 0.007 0.000 1.223 25 W HN -0.387 nan 8.180 nan 0.000 0.511 26 V N 8.723 128.221 119.914 -0.692 0.000 2.372 26 V HA 0.074 4.194 4.120 0.000 0.000 0.261 26 V C 1.164 176.626 176.094 -1.054 0.000 1.055 26 V CA 0.498 62.408 62.300 -0.650 0.000 0.930 26 V CB 0.187 31.740 31.823 -0.451 0.000 1.031 26 V HN 0.799 nan 8.190 nan 0.000 0.479 27 A N 4.218 126.696 122.820 -0.571 0.000 1.872 27 A HA 0.132 4.452 4.320 0.000 0.000 0.214 27 A C 1.228 178.704 177.584 -0.180 0.000 1.187 27 A CA 1.299 53.179 52.037 -0.262 0.000 0.614 27 A CB 0.088 19.101 19.000 0.021 0.000 0.826 27 A HN 0.738 nan 8.150 nan 0.000 0.442 28 S N -2.400 113.208 115.700 -0.154 0.000 2.541 28 S HA 0.476 4.946 4.470 0.000 0.000 0.271 28 S C -0.639 173.904 174.600 -0.095 0.000 1.133 28 S CA -0.589 57.551 58.200 -0.100 0.000 0.876 28 S CB 1.397 64.571 63.200 -0.043 0.000 1.105 28 S HN 0.271 nan 8.310 nan 0.000 0.470 29 Q N 1.516 121.270 119.800 -0.077 0.000 2.189 29 Q HA 0.144 4.484 4.340 0.000 0.000 0.223 29 Q C 0.571 176.553 176.000 -0.030 0.000 0.828 29 Q CA 0.363 56.131 55.803 -0.059 0.000 0.967 29 Q CB 1.162 29.859 28.738 -0.068 0.000 1.139 29 Q HN 0.850 nan 8.270 nan 0.000 0.497 30 T N -2.768 111.771 114.554 -0.025 0.000 3.293 30 T HA 0.343 4.693 4.350 0.000 0.000 0.276 30 T C 0.352 175.049 174.700 -0.004 0.000 1.003 30 T CA -0.251 61.843 62.100 -0.010 0.000 0.916 30 T CB -0.023 68.840 68.868 -0.009 0.000 1.134 30 T HN -0.225 nan 8.240 nan 0.000 0.530 31 V N 1.749 121.660 119.914 -0.004 0.000 2.649 31 V HA 0.412 4.532 4.120 0.000 0.000 0.292 31 V C 0.041 176.140 176.094 0.009 0.000 1.055 31 V CA -0.739 61.562 62.300 0.000 0.000 1.023 31 V CB 0.921 32.743 31.823 -0.001 0.000 0.992 31 V HN 0.325 nan 8.190 nan 0.000 0.480 32 K N 3.497 123.899 120.400 0.003 0.000 2.266 32 K HA 0.334 4.654 4.320 0.000 0.000 0.274 32 K C 0.482 177.080 176.600 -0.004 0.000 1.090 32 K CA 0.039 56.328 56.287 0.004 0.000 0.925 32 K CB 0.533 33.024 32.500 -0.015 0.000 1.225 32 K HN 0.439 nan 8.250 nan 0.000 0.458 33 K N 0.870 121.275 120.400 0.008 0.000 2.476 33 K HA 0.113 4.433 4.320 0.000 0.000 0.196 33 K C -0.331 176.245 176.600 -0.041 0.000 1.025 33 K CA 0.096 56.380 56.287 -0.003 0.000 1.138 33 K CB 0.419 32.929 32.500 0.016 0.000 0.860 33 K HN 0.147 nan 8.250 nan 0.000 0.515 34 V N 2.847 122.711 119.914 -0.083 0.000 2.376 34 V HA 0.235 4.355 4.120 0.000 0.000 0.287 34 V C -0.413 175.539 176.094 -0.236 0.000 1.015 34 V CA -0.852 61.312 62.300 -0.227 0.000 0.834 34 V CB 1.513 33.073 31.823 -0.439 0.000 1.001 34 V HN 0.092 nan 8.190 nan 0.000 0.428 35 I N 4.000 124.453 120.570 -0.195 0.000 2.325 35 I HA 0.325 4.495 4.170 0.000 0.000 0.291 35 I C 0.721 176.720 176.117 -0.197 0.000 1.019 35 I CA -0.226 60.988 61.300 -0.142 0.000 1.302 35 I CB 1.308 39.271 38.000 -0.061 0.000 1.401 35 I HN 0.688 nan 8.210 nan 0.000 0.485 36 E N 6.560 126.654 120.200 -0.177 0.000 1.856 36 E HA 0.201 4.551 4.350 0.000 0.000 0.263 36 E C 1.276 177.894 176.600 0.030 0.000 1.137 36 E CA -0.176 56.142 56.400 -0.136 0.000 1.007 36 E CB 0.586 30.236 29.700 -0.083 0.000 1.117 36 E HN 0.487 nan 8.360 nan 0.000 0.438 37 I N 2.014 122.603 120.570 0.033 0.000 2.315 37 I HA -0.295 3.875 4.170 0.000 0.000 0.251 37 I C 0.513 176.694 176.117 0.107 0.000 1.125 37 I CA 1.222 62.559 61.300 0.062 0.000 1.392 37 I CB -0.811 37.229 38.000 0.067 0.000 1.065 37 I HN 0.566 nan 8.210 nan 0.000 0.424 38 N N -3.311 115.509 118.700 0.199 0.000 4.713 38 N HA 0.059 4.799 4.740 0.000 0.000 0.202 38 N C -2.695 172.939 175.510 0.207 0.000 1.194 38 N CA -0.914 52.241 53.050 0.175 0.000 0.865 38 N CB 0.293 38.867 38.487 0.145 0.000 1.525 38 N HN -0.387 nan 8.380 nan 0.000 0.518 39 P HA -0.099 nan 4.420 nan 0.000 0.223 39 P C -0.385 176.273 177.300 -1.070 0.000 1.138 39 P CA 1.563 64.164 63.100 -0.832 0.000 0.787 39 P CB -0.157 30.916 31.700 -1.045 0.000 0.752 40 F N -3.995 115.997 119.950 0.071 0.000 2.856 40 F HA 0.287 4.814 4.527 0.000 0.000 0.338 40 F C 0.778 176.745 175.800 0.277 0.000 1.100 40 F CA -0.249 57.835 58.000 0.141 0.000 1.150 40 F CB 0.389 39.437 39.000 0.079 0.000 1.101 40 F HN -0.269 nan 8.300 nan 0.000 0.548 41 L N 1.494 122.988 121.223 0.452 0.000 2.370 41 L HA 0.675 5.015 4.340 0.000 0.000 0.266 41 L C -0.956 176.042 176.870 0.212 0.000 1.002 41 L CA -0.777 54.248 54.840 0.308 0.000 0.818 41 L CB 2.902 45.088 42.059 0.213 0.000 1.325 41 L HN -0.119 nan 8.230 nan 0.000 0.418 42 L N 1.092 122.364 121.223 0.081 0.000 2.409 42 L HA 0.771 5.111 4.340 0.000 0.000 0.262 42 L C -0.239 176.590 176.870 -0.068 0.000 0.992 42 L CA -0.609 54.162 54.840 -0.115 0.000 0.817 42 L CB 2.363 44.263 42.059 -0.265 0.000 1.350 42 L HN 0.652 nan 8.230 nan 0.000 0.411 43 G N -0.068 108.661 108.800 -0.118 0.000 2.524 43 G HA2 0.676 4.636 3.960 0.000 0.000 0.310 43 G HA3 0.676 4.636 3.960 0.000 0.000 0.310 43 G C -0.825 174.025 174.900 -0.083 0.000 1.279 43 G CA -0.382 44.685 45.100 -0.054 0.000 0.974 43 G HN 0.482 nan 8.290 nan 0.000 0.484 44 T N -0.710 113.825 114.554 -0.031 0.000 2.855 44 T HA 0.667 5.017 4.350 0.000 0.000 0.281 44 T C -0.022 174.681 174.700 0.004 0.000 1.007 44 T CA -0.764 61.322 62.100 -0.023 0.000 1.009 44 T CB 1.908 70.782 68.868 0.011 0.000 0.983 44 T HN 0.519 nan 8.240 nan 0.000 0.455 45 M N 2.922 122.524 119.600 0.005 0.000 2.101 45 M HA 0.637 5.117 4.480 0.000 0.000 0.340 45 M C -1.210 175.107 176.300 0.028 0.000 1.057 45 M CA -0.555 54.756 55.300 0.019 0.000 0.984 45 M CB 0.428 33.036 32.600 0.013 0.000 1.560 45 M HN 1.013 nan 8.290 nan 0.000 0.435 46 A N 3.960 126.801 122.820 0.035 0.000 2.488 46 A HA 0.887 5.207 4.320 0.000 0.000 0.298 46 A C -0.108 177.498 177.584 0.037 0.000 1.044 46 A CA 0.186 52.248 52.037 0.041 0.000 0.693 46 A CB 1.165 20.200 19.000 0.058 0.000 1.272 46 A HN 1.370 nan 8.150 nan 0.000 0.402 47 G N 0.576 109.393 108.800 0.028 0.000 2.516 47 G HA2 0.390 4.350 3.960 0.000 0.000 0.220 47 G HA3 0.390 4.350 3.960 0.000 0.000 0.220 47 G C 0.631 175.536 174.900 0.008 0.000 1.165 47 G CA 0.039 45.150 45.100 0.019 0.000 1.013 47 G HN 2.226 nan 8.290 nan 0.000 0.590 48 G N 0.372 109.177 108.800 0.009 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 1.193 176.103 174.900 0.016 0.000 1.261 48 G CA 1.355 46.457 45.100 0.005 0.000 0.897 48 G HN 1.900 nan 8.290 nan 0.000 0.499 49 A N 3.554 126.380 122.820 0.008 0.000 1.841 49 A HA 0.071 4.391 4.320 0.000 0.000 0.216 49 A C 2.837 180.437 177.584 0.027 0.000 1.199 49 A CA 2.637 54.683 52.037 0.016 0.000 0.621 49 A CB -1.010 17.994 19.000 0.007 0.000 0.835 49 A HN 1.376 nan 8.150 nan 0.000 0.445 50 A N -0.244 122.583 122.820 0.012 0.000 1.892 50 A HA -0.258 4.062 4.320 0.000 0.000 0.218 50 A C 1.771 179.377 177.584 0.037 0.000 1.188 50 A CA 2.210 54.252 52.037 0.009 0.000 0.631 50 A CB -0.872 18.103 19.000 -0.042 0.000 0.822 50 A HN 0.503 nan 8.150 nan 0.000 0.447 51 D N -0.601 119.823 120.400 0.040 0.000 2.158 51 D HA -0.140 4.500 4.640 0.000 0.000 0.197 51 D C 2.022 178.462 176.300 0.233 0.000 0.995 51 D CA 1.524 55.605 54.000 0.135 0.000 0.846 51 D CB -0.531 40.329 40.800 0.099 0.000 0.941 51 D HN 0.495 nan 8.370 nan 0.000 0.456 52 C N -0.083 119.303 119.300 0.144 0.000 2.543 52 C HA -0.020 4.440 4.460 0.000 0.000 0.281 52 C C 2.676 177.749 174.990 0.139 0.000 1.276 52 C CA 0.126 59.229 59.018 0.141 0.000 1.700 52 C CB -0.882 26.904 27.740 0.077 0.000 2.093 52 C HN 0.397 nan 8.230 nan 0.000 0.488 53 Q N -0.327 119.530 119.800 0.094 0.000 2.112 53 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 53 Q C 1.940 177.985 176.000 0.074 0.000 0.987 53 Q CA 2.136 57.978 55.803 0.066 0.000 0.858 53 Q CB -0.264 28.502 28.738 0.047 0.000 0.905 53 Q HN 0.750 nan 8.270 nan 0.000 0.420 54 F N -1.057 118.847 119.950 -0.078 0.000 2.053 54 F HA -0.145 4.382 4.527 0.000 0.000 0.292 54 F C 1.503 177.211 175.800 -0.153 0.000 1.125 54 F CA 1.473 59.354 58.000 -0.199 0.000 1.193 54 F CB -0.547 38.208 39.000 -0.409 0.000 0.996 54 F HN 0.118 nan 8.300 nan 0.000 0.470 55 W N 1.069 122.571 121.300 0.336 0.000 2.421 55 W HA -0.110 4.550 4.660 0.000 0.000 0.270 55 W C 2.293 178.942 176.519 0.216 0.000 1.233 55 W CA 1.085 58.567 57.345 0.229 0.000 1.226 55 W CB -0.231 29.306 29.460 0.129 0.000 1.121 55 W HN 0.156 nan 8.180 nan 0.000 0.579 56 E N -0.858 119.528 120.200 0.309 0.000 2.170 56 E HA -0.112 4.238 4.350 0.000 0.000 0.191 56 E C 2.011 178.679 176.600 0.112 0.000 0.981 56 E CA 1.342 57.863 56.400 0.202 0.000 0.830 56 E CB -0.124 29.646 29.700 0.116 0.000 0.775 56 E HN 0.110 nan 8.360 nan 0.000 0.470 57 T N 0.318 114.890 114.554 0.030 0.000 2.777 57 T HA -0.177 4.173 4.350 0.000 0.000 0.266 57 T C 1.185 175.858 174.700 -0.044 0.000 1.040 57 T CA 1.097 63.167 62.100 -0.050 0.000 1.141 57 T CB -0.330 68.457 68.868 -0.136 0.000 0.868 57 T HN 0.402 nan 8.240 nan 0.000 0.444 58 W N 1.694 122.853 121.300 -0.236 0.000 2.338 58 W HA -0.099 4.561 4.660 0.000 0.000 0.304 58 W C 1.831 178.353 176.519 0.006 0.000 1.212 58 W CA 0.539 57.787 57.345 -0.162 0.000 1.264 58 W CB -0.645 28.738 29.460 -0.128 0.000 1.142 58 W HN 0.145 nan 8.180 nan 0.000 0.512 59 L N 1.539 122.824 121.223 0.104 0.000 2.012 59 L HA 0.005 4.345 4.340 0.000 0.000 0.210 59 L C 2.507 179.248 176.870 -0.215 0.000 1.073 59 L CA 2.719 57.481 54.840 -0.130 0.000 0.748 59 L CB -1.535 40.590 42.059 0.109 0.000 0.891 59 L HN 0.135 nan 8.230 nan 0.000 0.431 60 G N -1.627 107.109 108.800 -0.107 0.000 2.476 60 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 60 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 60 G C 1.585 176.401 174.900 -0.140 0.000 1.164 60 G CA 1.030 46.079 45.100 -0.085 0.000 0.768 60 G HN 0.499 nan 8.290 nan 0.000 0.560 61 S N 0.449 116.023 115.700 -0.211 0.000 2.359 61 S HA -0.145 4.325 4.470 0.000 0.000 0.224 61 S C 2.457 176.900 174.600 -0.261 0.000 1.035 61 S CA 1.399 59.468 58.200 -0.218 0.000 1.018 61 S CB -0.279 62.773 63.200 -0.247 0.000 0.876 61 S HN 0.352 nan 8.310 nan 0.000 0.448 62 Q N 0.517 120.041 119.800 -0.461 0.000 2.135 62 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 62 Q C 2.567 178.455 176.000 -0.187 0.000 0.981 62 Q CA 1.123 56.683 55.803 -0.406 0.000 0.856 62 Q CB -1.169 27.156 28.738 -0.688 0.000 0.902 62 Q HN 0.579 nan 8.270 nan 0.000 0.425 63 C N 0.400 119.605 119.300 -0.158 0.000 2.432 63 C HA -0.107 4.353 4.460 0.000 0.000 0.277 63 C C 2.809 177.812 174.990 0.021 0.000 1.249 63 C CA 0.850 59.836 59.018 -0.052 0.000 1.725 63 C CB -0.837 26.880 27.740 -0.038 0.000 2.028 63 C HN 0.483 nan 8.230 nan 0.000 0.477 64 R N 0.949 121.441 120.500 -0.013 0.000 2.091 64 R HA -0.100 4.240 4.340 0.000 0.000 0.238 64 R C 1.786 178.090 176.300 0.008 0.000 1.136 64 R CA 1.638 57.741 56.100 0.006 0.000 0.959 64 R CB -1.070 29.220 30.300 -0.017 0.000 0.856 64 R HN 0.361 nan 8.270 nan 0.000 0.437 65 L N -0.063 121.152 121.223 -0.014 0.000 2.141 65 L HA -0.083 4.257 4.340 0.000 0.000 0.209 65 L C 2.151 179.029 176.870 0.014 0.000 1.094 65 L CA 2.195 57.028 54.840 -0.012 0.000 0.763 65 L CB -0.896 41.143 42.059 -0.033 0.000 0.908 65 L HN 0.438 nan 8.230 nan 0.000 0.437 66 H N -0.661 118.379 119.070 -0.050 0.000 2.357 66 H HA -0.108 4.448 4.556 0.000 0.000 0.301 66 H C 2.079 177.394 175.328 -0.023 0.000 1.082 66 H CA 1.989 58.015 56.048 -0.035 0.000 1.342 66 H CB 0.261 29.999 29.762 -0.040 0.000 1.389 66 H HN 0.426 nan 8.280 nan 0.000 0.511 67 E N 0.108 120.347 120.200 0.064 0.000 2.106 67 E HA -0.122 4.228 4.350 0.000 0.000 0.192 67 E C 2.319 178.893 176.600 -0.044 0.000 0.984 67 E CA 1.020 57.428 56.400 0.014 0.000 0.806 67 E CB 0.035 29.778 29.700 0.072 0.000 0.750 67 E HN 0.468 nan 8.360 nan 0.000 0.458 68 L N 0.397 121.601 121.223 -0.032 0.000 2.017 68 L HA -0.198 4.142 4.340 0.000 0.000 0.208 68 L C 2.712 179.544 176.870 -0.064 0.000 1.073 68 L CA 1.219 56.038 54.840 -0.036 0.000 0.745 68 L CB -0.259 41.785 42.059 -0.024 0.000 0.894 68 L HN 0.026 nan 8.230 nan 0.000 0.432 69 R N -0.198 120.246 120.500 -0.093 0.000 2.066 69 R HA -0.125 4.215 4.340 0.000 0.000 0.232 69 R C 1.758 177.966 176.300 -0.153 0.000 1.131 69 R CA 1.215 57.247 56.100 -0.113 0.000 0.955 69 R CB 0.148 30.375 30.300 -0.122 0.000 0.851 69 R HN 0.209 nan 8.270 nan 0.000 0.432 70 E N 0.245 120.296 120.200 -0.249 0.000 2.474 70 E HA 0.024 4.374 4.350 0.000 0.000 0.195 70 E C -0.328 176.193 176.600 -0.131 0.000 1.039 70 E CA 0.075 56.333 56.400 -0.236 0.000 0.881 70 E CB 0.595 30.031 29.700 -0.440 0.000 0.970 70 E HN 0.198 nan 8.360 nan 0.000 0.486 71 K N 1.333 121.675 120.400 -0.096 0.000 3.071 71 K HA -0.239 4.081 4.320 0.000 0.000 0.262 71 K C -0.069 176.509 176.600 -0.038 0.000 0.977 71 K CA 0.968 57.224 56.287 -0.051 0.000 0.721 71 K CB -1.153 31.322 32.500 -0.041 0.000 1.293 71 K HN 0.186 nan 8.250 nan 0.000 0.475 72 E N 0.474 120.654 120.200 -0.032 0.000 2.522 72 E HA 0.107 4.457 4.350 0.000 0.000 0.315 72 E C -0.901 175.733 176.600 0.057 0.000 0.917 72 E CA -0.772 55.628 56.400 0.000 0.000 0.796 72 E CB 1.119 30.820 29.700 0.003 0.000 1.323 72 E HN 0.278 nan 8.360 nan 0.000 0.397 73 R N 4.137 124.654 120.500 0.028 0.000 2.478 73 R HA -0.047 4.293 4.340 0.000 0.000 0.281 73 R C 0.125 176.473 176.300 0.081 0.000 0.939 73 R CA 0.269 56.391 56.100 0.036 0.000 1.120 73 R CB 0.201 30.444 30.300 -0.095 0.000 0.885 73 R HN 0.591 nan 8.270 nan 0.000 0.415 74 I N 3.570 124.201 120.570 0.101 0.000 2.754 74 I HA -0.016 4.155 4.170 0.000 0.000 0.285 74 I C 0.153 176.252 176.117 -0.029 0.000 1.166 74 I CA 0.467 61.753 61.300 -0.024 0.000 1.417 74 I CB 0.968 38.865 38.000 -0.171 0.000 1.382 74 I HN 0.808 nan 8.210 nan 0.000 0.588 75 S N 5.313 120.981 115.700 -0.054 0.000 2.617 75 S HA 0.211 4.681 4.470 0.000 0.000 0.269 75 S C 1.025 175.629 174.600 0.008 0.000 1.292 75 S CA -0.608 57.591 58.200 -0.002 0.000 1.010 75 S CB 1.593 64.797 63.200 0.007 0.000 0.944 75 S HN 0.548 nan 8.310 nan 0.000 0.536 76 V N 2.199 122.161 119.914 0.080 0.000 2.427 76 V HA -0.116 4.004 4.120 0.000 0.000 0.248 76 V C 2.923 179.063 176.094 0.075 0.000 1.051 76 V CA 2.124 64.502 62.300 0.130 0.000 1.048 76 V CB -1.768 30.192 31.823 0.228 0.000 0.666 76 V HN 1.020 nan 8.190 nan 0.000 0.456 77 A N -0.028 122.839 122.820 0.078 0.000 1.972 77 A HA -0.051 4.269 4.320 0.000 0.000 0.219 77 A C 2.361 179.780 177.584 -0.275 0.000 1.169 77 A CA 2.007 53.948 52.037 -0.161 0.000 0.635 77 A CB -0.528 18.501 19.000 0.048 0.000 0.810 77 A HN 0.559 nan 8.150 nan 0.000 0.446 78 A N -0.495 122.233 122.820 -0.154 0.000 1.935 78 A HA 0.380 4.700 4.320 0.000 0.000 0.214 78 A C 2.425 179.907 177.584 -0.169 0.000 1.178 78 A CA 1.418 53.354 52.037 -0.168 0.000 0.640 78 A CB -0.832 18.060 19.000 -0.181 0.000 0.825 78 A HN 0.952 nan 8.150 nan 0.000 0.447 79 A N 0.483 123.217 122.820 -0.142 0.000 1.972 79 A HA -0.076 4.244 4.320 0.000 0.000 0.219 79 A C 2.456 179.988 177.584 -0.086 0.000 1.169 79 A CA 2.184 54.160 52.037 -0.101 0.000 0.635 79 A CB -0.784 18.188 19.000 -0.047 0.000 0.810 79 A HN 0.940 nan 8.150 nan 0.000 0.446 80 S N -0.633 114.976 115.700 -0.151 0.000 2.436 80 S HA -0.077 4.393 4.470 0.000 0.000 0.228 80 S C 1.816 176.300 174.600 -0.193 0.000 1.014 80 S CA 1.405 59.492 58.200 -0.188 0.000 0.950 80 S CB -0.203 62.754 63.200 -0.405 0.000 0.784 80 S HN 0.558 nan 8.310 nan 0.000 0.504 81 K N 0.606 120.882 120.400 -0.207 0.000 2.305 81 K HA 0.298 4.618 4.320 0.000 0.000 0.199 81 K C 1.835 178.398 176.600 -0.061 0.000 1.047 81 K CA 0.591 56.790 56.287 -0.148 0.000 0.976 81 K CB -0.154 32.254 32.500 -0.154 0.000 0.765 81 K HN 0.433 nan 8.250 nan 0.000 0.474 82 I N 0.604 121.154 120.570 -0.033 0.000 2.233 82 I HA -0.239 3.931 4.170 0.000 0.000 0.243 82 I C 2.071 178.282 176.117 0.157 0.000 1.093 82 I CA 0.589 61.926 61.300 0.061 0.000 1.380 82 I CB -0.160 37.852 38.000 0.020 0.000 1.067 82 I HN 0.200 nan 8.210 nan 0.000 0.413 83 L N 0.372 121.668 121.223 0.121 0.000 2.046 83 L HA -0.195 4.145 4.340 0.000 0.000 0.208 83 L C 2.676 179.554 176.870 0.013 0.000 1.077 83 L CA 1.870 56.791 54.840 0.136 0.000 0.747 83 L CB -0.720 41.394 42.059 0.091 0.000 0.896 83 L HN 0.123 nan 8.230 nan 0.000 0.432 84 S N -0.513 115.170 115.700 -0.028 0.000 2.359 84 S HA -0.242 4.228 4.470 0.000 0.000 0.224 84 S C 1.848 176.436 174.600 -0.021 0.000 1.035 84 S CA 2.068 60.234 58.200 -0.056 0.000 1.018 84 S CB -0.492 62.652 63.200 -0.092 0.000 0.876 84 S HN 0.711 nan 8.310 nan 0.000 0.448 85 N N 0.883 119.578 118.700 -0.008 0.000 2.216 85 N HA -0.029 4.711 4.740 0.000 0.000 0.183 85 N C 1.857 177.390 175.510 0.038 0.000 1.017 85 N CA 0.940 54.002 53.050 0.020 0.000 0.861 85 N CB -0.195 38.301 38.487 0.016 0.000 0.986 85 N HN 0.292 nan 8.380 nan 0.000 0.428 86 L N 1.504 122.721 121.223 -0.010 0.000 1.970 86 L HA -0.114 4.226 4.340 0.000 0.000 0.212 86 L C 2.101 178.854 176.870 -0.197 0.000 1.071 86 L CA 1.687 56.426 54.840 -0.169 0.000 0.751 86 L CB -1.061 40.751 42.059 -0.412 0.000 0.889 86 L HN 0.014 nan 8.230 nan 0.000 0.432 87 V N -0.346 119.420 119.914 -0.247 0.000 2.380 87 V HA -0.346 3.774 4.120 0.000 0.000 0.251 87 V C 2.440 178.513 176.094 -0.036 0.000 1.063 87 V CA 2.151 64.316 62.300 -0.225 0.000 1.055 87 V CB -0.674 31.030 31.823 -0.197 0.000 0.657 87 V HN 0.659 nan 8.190 nan 0.000 0.455 88 Y N -0.077 120.163 120.300 -0.099 0.000 2.439 88 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 88 Y C 2.493 178.352 175.900 -0.069 0.000 1.130 88 Y CA 1.280 59.338 58.100 -0.070 0.000 1.254 88 Y CB 0.069 38.490 38.460 -0.065 0.000 1.000 88 Y HN 0.252 nan 8.280 nan 0.000 0.554 89 Q N -0.774 119.017 119.800 -0.014 0.000 2.291 89 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 89 Q C 0.852 176.643 176.000 -0.349 0.000 0.970 89 Q CA 1.419 57.117 55.803 -0.175 0.000 0.876 89 Q CB -0.281 28.341 28.738 -0.194 0.000 0.935 89 Q HN 0.698 nan 8.270 nan 0.000 0.455 90 Y N 0.042 120.192 120.300 -0.250 0.000 2.458 90 Y HA 0.168 4.718 4.550 0.000 0.000 0.256 90 Y C 0.625 176.392 175.900 -0.223 0.000 1.159 90 Y CA -0.466 57.502 58.100 -0.220 0.000 1.261 90 Y CB 0.503 38.826 38.460 -0.228 0.000 1.119 90 Y HN -0.162 nan 8.280 nan 0.000 0.524 91 K N 0.794 121.080 120.400 -0.189 0.000 2.473 91 K HA 0.105 4.425 4.320 0.000 0.000 0.277 91 K C 1.162 177.664 176.600 -0.164 0.000 1.052 91 K CA 1.446 57.598 56.287 -0.224 0.000 1.114 91 K CB -0.193 32.028 32.500 -0.465 0.000 0.869 91 K HN 0.566 nan 8.250 nan 0.000 0.481 92 G N 2.600 111.343 108.800 -0.094 0.000 2.279 92 G HA2 -0.327 3.633 3.960 0.000 0.000 0.223 92 G HA3 -0.327 3.633 3.960 0.000 0.000 0.223 92 G C 0.841 175.719 174.900 -0.037 0.000 1.015 92 G CA 0.287 45.346 45.100 -0.068 0.000 0.621 92 G HN 0.768 nan 8.290 nan 0.000 0.506 93 A N 0.341 123.151 122.820 -0.015 0.000 2.168 93 A HA 0.501 4.821 4.320 0.000 0.000 0.215 93 A C 2.667 180.259 177.584 0.012 0.000 1.152 93 A CA 2.371 54.421 52.037 0.021 0.000 0.716 93 A CB -0.575 18.490 19.000 0.108 0.000 0.794 93 A HN 2.571 nan 8.150 nan 0.000 0.465 94 G N -1.890 106.907 108.800 -0.004 0.000 2.184 94 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 94 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 94 G C 0.140 175.028 174.900 -0.021 0.000 0.995 94 G CA -0.024 45.069 45.100 -0.012 0.000 0.651 94 G HN 0.373 nan 8.290 nan 0.000 0.511 95 L N 1.089 122.293 121.223 -0.032 0.000 2.506 95 L HA 0.434 4.774 4.340 0.000 0.000 0.281 95 L C 0.885 177.735 176.870 -0.033 0.000 1.228 95 L CA 0.870 55.680 54.840 -0.051 0.000 0.850 95 L CB 1.173 43.163 42.059 -0.116 0.000 1.110 95 L HN 0.241 nan 8.230 nan 0.000 0.496 96 S N 5.122 120.811 115.700 -0.019 0.000 2.746 96 S HA 0.698 5.168 4.470 0.000 0.000 0.273 96 S C -0.719 173.882 174.600 0.002 0.000 1.172 96 S CA -0.798 57.396 58.200 -0.009 0.000 1.116 96 S CB 0.358 63.554 63.200 -0.006 0.000 1.057 96 S HN 0.527 nan 8.310 nan 0.000 0.483 97 M N 2.921 122.517 119.600 -0.006 0.000 2.325 97 M HA 0.643 5.123 4.480 0.000 0.000 0.285 97 M C -0.552 175.735 176.300 -0.021 0.000 1.119 97 M CA -0.869 54.432 55.300 0.000 0.000 0.959 97 M CB 1.551 34.158 32.600 0.013 0.000 1.737 97 M HN 0.523 nan 8.290 nan 0.000 0.486 98 G N 1.146 109.951 108.800 0.007 0.000 2.644 98 G HA2 0.654 4.614 3.960 0.000 0.000 0.300 98 G HA3 0.654 4.614 3.960 0.000 0.000 0.300 98 G C -1.376 173.538 174.900 0.024 0.000 1.395 98 G CA -0.384 44.731 45.100 0.025 0.000 0.964 98 G HN 0.822 nan 8.290 nan 0.000 0.511 99 T N 1.021 115.535 114.554 -0.066 0.000 2.841 99 T HA 0.720 5.070 4.350 0.000 0.000 0.296 99 T C -0.915 173.784 174.700 -0.002 0.000 1.166 99 T CA -0.574 61.520 62.100 -0.012 0.000 1.007 99 T CB 1.590 70.448 68.868 -0.017 0.000 1.253 99 T HN 0.360 nan 8.240 nan 0.000 0.511 100 M N 3.030 122.661 119.600 0.052 0.000 2.197 100 M HA 0.539 5.019 4.480 0.000 0.000 0.301 100 M C -1.383 174.971 176.300 0.091 0.000 0.987 100 M CA -0.746 54.611 55.300 0.095 0.000 0.921 100 M CB 1.588 34.274 32.600 0.143 0.000 1.569 100 M HN 0.348 nan 8.290 nan 0.000 0.431 101 I N 3.293 123.942 120.570 0.131 0.000 2.312 101 I HA 0.335 4.505 4.170 0.000 0.000 0.290 101 I C -0.626 175.599 176.117 0.180 0.000 1.008 101 I CA -0.990 60.390 61.300 0.134 0.000 1.226 101 I CB 0.605 38.687 38.000 0.136 0.000 1.371 101 I HN 0.654 nan 8.210 nan 0.000 0.468 102 C N 4.544 123.928 119.300 0.141 0.000 2.456 102 C HA 0.993 5.453 4.460 0.000 0.000 0.325 102 C C 0.662 175.763 174.990 0.186 0.000 1.217 102 C CA -0.483 58.628 59.018 0.156 0.000 1.687 102 C CB 0.965 28.779 27.740 0.123 0.000 2.270 102 C HN 0.996 nan 8.230 nan 0.000 0.499 103 G N 0.590 109.509 108.800 0.199 0.000 2.559 103 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 103 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 103 G C -2.442 172.603 174.900 0.241 0.000 1.424 103 G CA -0.213 45.038 45.100 0.251 0.000 0.786 103 G HN 0.492 nan 8.290 nan 0.000 0.485 104 Y N 1.300 121.701 120.300 0.169 0.000 2.445 104 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 104 Y C 1.100 177.033 175.900 0.055 0.000 1.037 104 Y CA -0.333 57.837 58.100 0.117 0.000 1.296 104 Y CB 1.381 39.914 38.460 0.122 0.000 1.099 104 Y HN 0.833 nan 8.280 nan 0.000 0.496 105 T N -1.067 113.655 114.554 0.279 0.000 3.587 105 T HA 0.133 4.483 4.350 0.000 0.000 0.221 105 T C 0.888 175.706 174.700 0.196 0.000 0.921 105 T CA 0.911 63.104 62.100 0.154 0.000 1.426 105 T CB -0.106 68.806 68.868 0.073 0.000 1.340 105 T HN 0.507 nan 8.240 nan 0.000 0.423 106 E N 1.112 121.347 120.200 0.058 0.000 3.520 106 E HA -0.271 4.079 4.350 0.000 0.000 0.263 106 E C 1.120 177.708 176.600 -0.020 0.000 0.708 106 E CA 1.127 57.548 56.400 0.035 0.000 0.884 106 E CB -2.127 27.605 29.700 0.055 0.000 1.469 106 E HN 1.173 nan 8.360 nan 0.000 0.446 107 G N 0.305 109.081 108.800 -0.039 0.000 2.553 107 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 107 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 107 G C -2.617 171.845 174.900 -0.729 0.000 1.277 107 G CA -0.282 44.623 45.100 -0.325 0.000 0.910 107 G HN 0.123 nan 8.290 nan 0.000 0.576 108 P HA 0.478 nan 4.420 nan 0.000 0.276 108 P C -0.350 176.849 177.300 -0.169 0.000 1.235 108 P CA 0.402 63.179 63.100 -0.539 0.000 0.772 108 P CB 1.353 32.845 31.700 -0.347 0.000 0.871 109 T N 3.793 118.309 114.554 -0.065 0.000 2.933 109 T HA 0.578 4.928 4.350 0.000 0.000 0.305 109 T C -0.487 174.231 174.700 0.030 0.000 1.092 109 T CA -0.411 61.675 62.100 -0.022 0.000 1.008 109 T CB 0.897 69.770 68.868 0.009 0.000 1.102 109 T HN 0.152 nan 8.240 nan 0.000 0.469 110 I N 2.565 123.123 120.570 -0.020 0.000 2.498 110 I HA 0.457 4.627 4.170 0.000 0.000 0.290 110 I C -1.438 174.694 176.117 0.025 0.000 1.032 110 I CA -0.900 60.459 61.300 0.099 0.000 1.073 110 I CB 1.843 39.966 38.000 0.206 0.000 1.251 110 I HN 0.598 nan 8.210 nan 0.000 0.426 111 Y N 4.917 125.348 120.300 0.219 0.000 2.350 111 Y HA 0.341 4.891 4.550 0.000 0.000 0.338 111 Y C -0.405 175.527 175.900 0.053 0.000 0.961 111 Y CA -0.700 57.496 58.100 0.160 0.000 1.100 111 Y CB 1.921 40.429 38.460 0.081 0.000 1.179 111 Y HN 0.427 nan 8.280 nan 0.000 0.454 112 Y N 3.573 123.823 120.300 -0.084 0.000 2.313 112 Y HA 0.672 5.222 4.550 0.000 0.000 0.332 112 Y C -1.312 174.512 175.900 -0.127 0.000 1.071 112 Y CA -1.125 56.750 58.100 -0.374 0.000 1.169 112 Y CB 0.879 38.705 38.460 -1.057 0.000 1.192 112 Y HN 0.331 nan 8.280 nan 0.000 0.487 113 V N 7.431 126.894 119.914 -0.751 0.000 2.524 113 V HA 0.278 4.398 4.120 0.000 0.000 0.297 113 V C -1.152 174.549 176.094 -0.655 0.000 1.035 113 V CA -0.789 61.155 62.300 -0.593 0.000 0.867 113 V CB 1.533 33.211 31.823 -0.241 0.000 1.004 113 V HN 0.861 nan 8.190 nan 0.000 0.426 114 D N 2.684 122.707 120.400 -0.629 0.000 2.374 114 D HA 0.330 4.970 4.640 0.000 0.000 0.239 114 D C 1.052 177.256 176.300 -0.161 0.000 0.991 114 D CA -0.278 53.522 54.000 -0.333 0.000 0.960 114 D CB 1.765 42.440 40.800 -0.209 0.000 1.284 114 D HN 0.346 nan 8.370 nan 0.000 0.512 115 S N -0.599 115.046 115.700 -0.093 0.000 2.595 115 S HA -0.121 4.349 4.470 0.000 0.000 0.235 115 S C 0.781 175.360 174.600 -0.035 0.000 0.974 115 S CA 0.367 58.525 58.200 -0.070 0.000 0.942 115 S CB -0.285 62.877 63.200 -0.062 0.000 0.766 115 S HN 0.434 nan 8.310 nan 0.000 0.536 116 D N 1.575 121.966 120.400 -0.015 0.000 2.277 116 D HA 0.189 4.829 4.640 0.000 0.000 0.208 116 D C 1.640 177.984 176.300 0.073 0.000 0.962 116 D CA 1.183 55.197 54.000 0.023 0.000 0.865 116 D CB -0.144 40.681 40.800 0.042 0.000 0.939 116 D HN 0.614 nan 8.370 nan 0.000 0.510 117 G N -0.568 108.267 108.800 0.057 0.000 2.192 117 G HA2 -0.214 3.746 3.960 0.000 0.000 0.193 117 G HA3 -0.214 3.746 3.960 0.000 0.000 0.193 117 G C 0.452 175.364 174.900 0.021 0.000 0.999 117 G CA 0.108 45.282 45.100 0.123 0.000 0.659 117 G HN 0.257 nan 8.290 nan 0.000 0.503 118 T N 1.104 115.654 114.554 -0.007 0.000 2.834 118 T HA 0.494 4.844 4.350 0.000 0.000 0.298 118 T C 0.306 174.951 174.700 -0.093 0.000 0.966 118 T CA 0.409 62.508 62.100 -0.002 0.000 1.141 118 T CB 1.238 70.159 68.868 0.089 0.000 0.905 118 T HN 0.544 nan 8.240 nan 0.000 0.535 119 R N 3.736 124.230 120.500 -0.010 0.000 2.483 119 R HA 0.593 4.933 4.340 0.000 0.000 0.303 119 R C -1.652 174.748 176.300 0.166 0.000 0.987 119 R CA -0.584 55.522 56.100 0.010 0.000 0.881 119 R CB 0.615 30.898 30.300 -0.028 0.000 1.177 119 R HN 0.561 nan 8.270 nan 0.000 0.451 120 L N 3.742 125.124 121.223 0.265 0.000 2.408 120 L HA 0.512 4.852 4.340 0.000 0.000 0.268 120 L C -0.717 176.398 176.870 0.408 0.000 0.986 120 L CA -0.942 54.105 54.840 0.346 0.000 0.820 120 L CB 2.373 44.654 42.059 0.368 0.000 1.303 120 L HN 0.543 nan 8.230 nan 0.000 0.411 121 K N 1.541 122.105 120.400 0.274 0.000 2.156 121 K HA 0.801 5.121 4.320 0.000 0.000 0.271 121 K C -0.381 176.298 176.600 0.130 0.000 0.995 121 K CA -0.261 55.984 56.287 -0.070 0.000 0.890 121 K CB 1.716 34.008 32.500 -0.348 0.000 1.073 121 K HN 0.775 nan 8.250 nan 0.000 0.454 122 G N 1.844 110.699 108.800 0.092 0.000 2.559 122 G HA2 0.107 4.067 3.960 0.000 0.000 0.291 122 G HA3 0.107 4.067 3.960 0.000 0.000 0.291 122 G C -0.701 174.053 174.900 -0.244 0.000 1.424 122 G CA -0.555 44.429 45.100 -0.193 0.000 0.786 122 G HN 0.618 nan 8.290 nan 0.000 0.485 123 D N -0.917 119.318 120.400 -0.274 0.000 2.216 123 D HA 0.090 4.730 4.640 0.000 0.000 0.208 123 D C 0.379 176.573 176.300 -0.176 0.000 0.960 123 D CA 1.183 55.115 54.000 -0.115 0.000 0.861 123 D CB 0.708 41.507 40.800 -0.002 0.000 0.985 123 D HN 0.149 nan 8.370 nan 0.000 0.493 124 I N -0.076 120.259 120.570 -0.392 0.000 2.498 124 I HA 0.311 4.482 4.170 0.000 0.000 0.290 124 I C -0.897 174.993 176.117 -0.379 0.000 1.032 124 I CA -0.503 60.647 61.300 -0.251 0.000 1.073 124 I CB 2.083 39.943 38.000 -0.234 0.000 1.251 124 I HN -0.257 nan 8.210 nan 0.000 0.426 125 F N 3.958 123.982 119.950 0.123 0.000 2.581 125 F HA 0.566 5.093 4.527 0.000 0.000 0.311 125 F C -0.803 174.984 175.800 -0.021 0.000 1.113 125 F CA -0.618 57.440 58.000 0.097 0.000 0.935 125 F CB 2.061 41.107 39.000 0.076 0.000 1.232 125 F HN 0.310 nan 8.300 nan 0.000 0.445 126 C N 3.467 122.787 119.300 0.033 0.000 2.381 126 C HA 0.791 5.251 4.460 0.000 0.000 0.328 126 C C -0.655 174.235 174.990 -0.167 0.000 1.190 126 C CA -0.900 57.920 59.018 -0.329 0.000 1.369 126 C CB 1.005 28.044 27.740 -1.169 0.000 2.029 126 C HN 0.515 nan 8.230 nan 0.000 0.448 127 V N 3.125 123.011 119.914 -0.048 0.000 2.656 127 V HA 1.030 5.150 4.120 0.000 0.000 0.307 127 V C 0.356 176.465 176.094 0.025 0.000 1.051 127 V CA 0.323 62.633 62.300 0.018 0.000 0.893 127 V CB 1.463 33.355 31.823 0.115 0.000 0.999 127 V HN 1.358 nan 8.190 nan 0.000 0.426 128 G N 2.578 111.402 108.800 0.040 0.000 2.347 128 G HA2 0.161 4.121 3.960 0.000 0.000 0.477 128 G HA3 0.161 4.121 3.960 0.000 0.000 0.477 128 G C 0.342 175.281 174.900 0.065 0.000 1.349 128 G CA -0.018 45.115 45.100 0.055 0.000 1.000 128 G HN 1.213 nan 8.290 nan 0.000 0.605 129 S N -1.270 114.492 115.700 0.103 0.000 2.507 129 S HA 0.229 4.699 4.470 0.000 0.000 0.235 129 S C 1.828 176.519 174.600 0.151 0.000 0.988 129 S CA 1.712 59.999 58.200 0.144 0.000 0.944 129 S CB 0.310 63.659 63.200 0.248 0.000 0.762 129 S HN 1.996 nan 8.310 nan 0.000 0.526 130 G N 1.369 110.254 108.800 0.142 0.000 3.575 130 G HA2 0.224 4.184 3.960 0.000 0.000 0.273 130 G HA3 0.224 4.184 3.960 0.000 0.000 0.273 130 G C 1.124 176.079 174.900 0.091 0.000 1.053 130 G CA 0.061 45.295 45.100 0.223 0.000 0.803 130 G HN 0.658 nan 8.290 nan 0.000 0.528 131 Q N 0.556 120.341 119.800 -0.025 0.000 2.096 131 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 131 Q C 2.203 178.086 176.000 -0.194 0.000 0.982 131 Q CA 2.133 57.841 55.803 -0.159 0.000 0.850 131 Q CB -1.132 27.525 28.738 -0.136 0.000 0.901 131 Q HN 0.312 nan 8.270 nan 0.000 0.422 132 T N -1.640 112.814 114.554 -0.166 0.000 2.867 132 T HA -0.100 4.250 4.350 0.000 0.000 0.268 132 T C 1.425 176.002 174.700 -0.205 0.000 1.057 132 T CA 0.988 62.991 62.100 -0.162 0.000 1.136 132 T CB -0.420 68.223 68.868 -0.374 0.000 0.874 132 T HN 0.279 nan 8.240 nan 0.000 0.466 133 F N 2.242 122.222 119.950 0.049 0.000 2.259 133 F HA 0.370 4.897 4.527 0.000 0.000 0.298 133 F C 2.864 178.684 175.800 0.033 0.000 1.088 133 F CA 0.106 58.135 58.000 0.048 0.000 1.358 133 F CB -1.039 37.987 39.000 0.044 0.000 1.040 133 F HN 0.292 nan 8.300 nan 0.000 0.505 134 A N -1.080 121.810 122.820 0.117 0.000 1.898 134 A HA -0.132 4.188 4.320 0.000 0.000 0.214 134 A C 2.062 179.652 177.584 0.011 0.000 1.183 134 A CA 0.918 52.970 52.037 0.025 0.000 0.622 134 A CB -1.310 17.649 19.000 -0.069 0.000 0.824 134 A HN 0.416 nan 8.150 nan 0.000 0.444 135 Y N 0.196 120.500 120.300 0.007 0.000 2.128 135 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 135 Y C 2.824 178.709 175.900 -0.025 0.000 1.154 135 Y CA 0.672 58.755 58.100 -0.029 0.000 1.149 135 Y CB -0.534 37.895 38.460 -0.051 0.000 0.976 135 Y HN 0.407 nan 8.280 nan 0.000 0.505 136 G N -0.152 108.749 108.800 0.168 0.000 2.586 136 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 136 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 136 G C 1.707 176.652 174.900 0.075 0.000 1.216 136 G CA 1.769 46.933 45.100 0.106 0.000 0.786 136 G HN 0.258 nan 8.290 nan 0.000 0.583 137 V N 0.592 120.550 119.914 0.072 0.000 2.220 137 V HA -0.156 3.964 4.120 0.000 0.000 0.246 137 V C 2.731 178.825 176.094 0.000 0.000 1.049 137 V CA 1.852 64.169 62.300 0.029 0.000 1.003 137 V CB -0.731 31.106 31.823 0.024 0.000 0.634 137 V HN 0.328 nan 8.190 nan 0.000 0.444 138 L N 0.320 121.536 121.223 -0.012 0.000 1.978 138 L HA -0.271 4.069 4.340 0.000 0.000 0.218 138 L C 2.287 179.132 176.870 -0.041 0.000 1.075 138 L CA 2.348 57.144 54.840 -0.073 0.000 0.767 138 L CB -1.038 40.973 42.059 -0.080 0.000 0.890 138 L HN 0.382 nan 8.230 nan 0.000 0.434 139 D N -0.906 119.504 120.400 0.017 0.000 2.149 139 D HA -0.172 4.468 4.640 0.000 0.000 0.194 139 D C 2.052 178.364 176.300 0.020 0.000 1.001 139 D CA 1.800 55.804 54.000 0.007 0.000 0.849 139 D CB -0.086 40.717 40.800 0.004 0.000 0.939 139 D HN 0.572 nan 8.370 nan 0.000 0.449 140 S N -0.838 114.871 115.700 0.015 0.000 2.631 140 S HA 0.087 4.557 4.470 0.000 0.000 0.217 140 S C 0.753 175.357 174.600 0.006 0.000 0.958 140 S CA -0.203 58.005 58.200 0.012 0.000 0.920 140 S CB 0.153 63.356 63.200 0.006 0.000 0.776 140 S HN 0.036 nan 8.310 nan 0.000 0.517 141 N N 0.061 118.762 118.700 0.001 0.000 2.232 141 N HA 0.248 4.989 4.740 0.000 0.000 0.240 141 N C -1.188 174.298 175.510 -0.040 0.000 1.307 141 N CA -0.428 52.607 53.050 -0.024 0.000 0.859 141 N CB 0.587 39.051 38.487 -0.037 0.000 1.260 141 N HN 0.543 nan 8.380 nan 0.000 0.501 142 Y N 1.243 121.459 120.300 -0.141 0.000 2.323 142 Y HA 0.616 5.166 4.550 0.000 0.000 0.331 142 Y C -0.904 174.965 175.900 -0.053 0.000 1.092 142 Y CA -0.335 57.661 58.100 -0.174 0.000 1.150 142 Y CB 0.713 39.039 38.460 -0.223 0.000 1.200 142 Y HN -0.254 nan 8.280 nan 0.000 0.472 143 K N 6.032 125.938 120.400 -0.824 0.000 2.535 143 K HA 0.066 4.386 4.320 0.000 0.000 0.251 143 K C -0.373 175.868 176.600 -0.598 0.000 0.942 143 K CA -0.689 55.287 56.287 -0.519 0.000 0.798 143 K CB 0.701 33.091 32.500 -0.183 0.000 1.267 143 K HN 0.834 nan 8.250 nan 0.000 0.434 144 W N 3.777 124.819 121.300 -0.430 0.000 2.387 144 W HA -0.133 4.527 4.660 0.000 0.000 0.272 144 W C -0.581 175.948 176.519 0.018 0.000 1.224 144 W CA 1.553 58.827 57.345 -0.118 0.000 1.210 144 W CB 0.433 29.909 29.460 0.026 0.000 1.125 144 W HN 0.574 nan 8.180 nan 0.000 0.572 145 D N 1.859 122.331 120.400 0.120 0.000 2.881 145 D HA 0.062 4.702 4.640 0.000 0.000 0.240 145 D C -0.341 175.995 176.300 0.059 0.000 1.249 145 D CA 0.178 54.247 54.000 0.116 0.000 0.839 145 D CB -0.037 40.835 40.800 0.119 0.000 1.042 145 D HN -0.045 nan 8.370 nan 0.000 0.475 146 L N 1.040 122.309 121.223 0.077 0.000 2.350 146 L HA 0.107 4.447 4.340 0.000 0.000 0.275 146 L C 0.989 177.983 176.870 0.207 0.000 1.099 146 L CA -0.396 54.485 54.840 0.067 0.000 0.808 146 L CB 1.401 43.414 42.059 -0.076 0.000 1.149 146 L HN -0.049 nan 8.230 nan 0.000 0.442 147 S N 1.416 117.183 115.700 0.113 0.000 2.576 147 S HA 0.165 4.635 4.470 0.000 0.000 0.276 147 S C 1.274 175.989 174.600 0.191 0.000 1.339 147 S CA -0.840 57.440 58.200 0.133 0.000 1.039 147 S CB 0.951 64.183 63.200 0.053 0.000 0.902 147 S HN 0.349 nan 8.310 nan 0.000 0.516 148 V N 1.603 121.653 119.914 0.225 0.000 2.660 148 V HA -0.180 3.940 4.120 0.000 0.000 0.257 148 V C 2.587 178.643 176.094 -0.063 0.000 1.088 148 V CA 2.358 64.750 62.300 0.154 0.000 1.106 148 V CB -1.084 30.779 31.823 0.067 0.000 0.686 148 V HN 1.044 nan 8.190 nan 0.000 0.481 149 E N -0.436 119.746 120.200 -0.031 0.000 2.102 149 E HA -0.162 4.188 4.350 0.000 0.000 0.190 149 E C 1.683 178.254 176.600 -0.048 0.000 0.971 149 E CA 0.936 57.296 56.400 -0.067 0.000 0.821 149 E CB 0.083 29.759 29.700 -0.040 0.000 0.777 149 E HN 0.564 nan 8.360 nan 0.000 0.460 150 D N 0.349 120.731 120.400 -0.030 0.000 2.183 150 D HA -0.033 4.607 4.640 0.000 0.000 0.203 150 D C 1.673 177.960 176.300 -0.021 0.000 0.969 150 D CA 1.073 55.062 54.000 -0.018 0.000 0.842 150 D CB -0.072 40.708 40.800 -0.033 0.000 0.957 150 D HN 0.244 nan 8.370 nan 0.000 0.484 151 A N 0.486 123.236 122.820 -0.118 0.000 1.898 151 A HA -0.077 4.243 4.320 0.000 0.000 0.216 151 A C 2.273 179.824 177.584 -0.055 0.000 1.181 151 A CA 0.677 52.595 52.037 -0.198 0.000 0.620 151 A CB -0.738 17.738 19.000 -0.873 0.000 0.819 151 A HN 0.193 nan 8.150 nan 0.000 0.442 152 L N -1.921 119.217 121.223 -0.142 0.000 2.042 152 L HA -0.240 4.100 4.340 0.000 0.000 0.210 152 L C 2.611 179.448 176.870 -0.055 0.000 1.076 152 L CA 2.164 56.925 54.840 -0.131 0.000 0.749 152 L CB -0.562 41.350 42.059 -0.244 0.000 0.893 152 L HN 0.655 nan 8.230 nan 0.000 0.432 153 Y N 0.199 120.426 120.300 -0.121 0.000 2.145 153 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 153 Y C 2.394 178.254 175.900 -0.066 0.000 1.145 153 Y CA 1.600 59.638 58.100 -0.105 0.000 1.148 153 Y CB -0.172 38.225 38.460 -0.105 0.000 0.981 153 Y HN 0.060 nan 8.280 nan 0.000 0.507 154 L N 0.558 121.792 121.223 0.018 0.000 2.081 154 L HA -0.101 4.239 4.340 0.000 0.000 0.212 154 L C 2.271 179.084 176.870 -0.095 0.000 1.080 154 L CA 2.284 57.085 54.840 -0.064 0.000 0.754 154 L CB -1.305 40.694 42.059 -0.101 0.000 0.893 154 L HN 0.344 nan 8.230 nan 0.000 0.433 155 G N -0.873 107.944 108.800 0.027 0.000 2.464 155 G HA2 -0.300 3.660 3.960 0.000 0.000 0.214 155 G HA3 -0.300 3.660 3.960 0.000 0.000 0.214 155 G C 1.618 176.493 174.900 -0.042 0.000 1.218 155 G CA 0.704 45.868 45.100 0.108 0.000 0.794 155 G HN 0.439 nan 8.290 nan 0.000 0.542 156 K N 0.217 120.538 120.400 -0.132 0.000 2.077 156 K HA -0.266 4.054 4.320 0.000 0.000 0.213 156 K C 2.538 178.999 176.600 -0.232 0.000 1.051 156 K CA 1.920 58.091 56.287 -0.192 0.000 0.929 156 K CB -0.143 32.157 32.500 -0.333 0.000 0.715 156 K HN 0.174 nan 8.250 nan 0.000 0.451 157 R N 0.573 120.834 120.500 -0.399 0.000 2.115 157 R HA 0.039 4.379 4.340 0.000 0.000 0.230 157 R C 2.103 178.342 176.300 -0.102 0.000 1.111 157 R CA 1.773 57.683 56.100 -0.316 0.000 0.976 157 R CB -0.457 29.545 30.300 -0.496 0.000 0.870 157 R HN 0.141 nan 8.270 nan 0.000 0.445 158 S N 0.149 115.802 115.700 -0.078 0.000 2.402 158 S HA -0.012 4.459 4.470 0.000 0.000 0.229 158 S C 1.624 176.245 174.600 0.034 0.000 1.021 158 S CA 0.977 59.173 58.200 -0.006 0.000 0.974 158 S CB -0.127 63.067 63.200 -0.010 0.000 0.800 158 S HN 0.224 nan 8.310 nan 0.000 0.484 159 I N 0.912 121.495 120.570 0.021 0.000 2.406 159 I HA -0.032 4.138 4.170 0.000 0.000 0.249 159 I C 2.159 178.307 176.117 0.051 0.000 1.122 159 I CA 0.733 62.058 61.300 0.041 0.000 1.431 159 I CB -1.043 36.980 38.000 0.038 0.000 1.087 159 I HN 0.280 nan 8.210 nan 0.000 0.424 160 L N 1.644 122.895 121.223 0.046 0.000 2.012 160 L HA -0.165 4.175 4.340 0.000 0.000 0.210 160 L C 2.649 179.614 176.870 0.158 0.000 1.073 160 L CA 2.223 57.112 54.840 0.082 0.000 0.748 160 L CB -0.856 41.268 42.059 0.108 0.000 0.891 160 L HN 0.197 nan 8.230 nan 0.000 0.431 161 A N -0.504 122.444 122.820 0.214 0.000 1.873 161 A HA -0.219 4.101 4.320 0.000 0.000 0.218 161 A C 2.457 180.135 177.584 0.158 0.000 1.193 161 A CA 2.418 54.617 52.037 0.270 0.000 0.629 161 A CB -1.374 17.748 19.000 0.203 0.000 0.826 161 A HN 0.586 nan 8.150 nan 0.000 0.447 162 A N -0.445 122.462 122.820 0.145 0.000 1.933 162 A HA 0.173 4.493 4.320 0.000 0.000 0.218 162 A C 2.497 180.083 177.584 0.003 0.000 1.175 162 A CA 2.124 54.242 52.037 0.135 0.000 0.628 162 A CB -1.022 18.091 19.000 0.190 0.000 0.814 162 A HN 1.172 nan 8.150 nan 0.000 0.444 163 A N -1.110 121.716 122.820 0.009 0.000 1.972 163 A HA -0.161 4.159 4.320 0.000 0.000 0.219 163 A C 2.004 179.519 177.584 -0.114 0.000 1.169 163 A CA 2.155 54.166 52.037 -0.044 0.000 0.635 163 A CB -0.747 18.230 19.000 -0.037 0.000 0.810 163 A HN 0.731 nan 8.150 nan 0.000 0.446 164 H N -0.325 118.595 119.070 -0.250 0.000 2.261 164 H HA 0.002 4.558 4.556 0.000 0.000 0.301 164 H C 2.323 177.424 175.328 -0.378 0.000 1.067 164 H CA 1.876 57.704 56.048 -0.367 0.000 1.297 164 H CB -0.041 29.508 29.762 -0.354 0.000 1.377 164 H HN 0.214 nan 8.280 nan 0.000 0.492 165 R N 0.675 120.867 120.500 -0.514 0.000 2.081 165 R HA -0.051 4.289 4.340 0.000 0.000 0.235 165 R C 0.192 176.106 176.300 -0.643 0.000 1.131 165 R CA 0.850 56.477 56.100 -0.789 0.000 0.960 165 R CB -0.952 28.454 30.300 -1.491 0.000 0.856 165 R HN 0.417 nan 8.270 nan 0.000 0.436 166 D N -0.036 120.069 120.400 -0.492 0.000 2.312 166 D HA 0.173 4.813 4.640 0.000 0.000 0.252 166 D C 0.582 176.750 176.300 -0.220 0.000 1.150 166 D CA 0.102 53.986 54.000 -0.194 0.000 0.870 166 D CB 1.513 42.352 40.800 0.065 0.000 1.153 166 D HN 0.099 nan 8.370 nan 0.000 0.457 167 A N 3.854 126.489 122.820 -0.309 0.000 2.067 167 A HA -0.130 4.190 4.320 0.000 0.000 0.217 167 A C 1.118 178.597 177.584 -0.175 0.000 1.156 167 A CA 0.789 52.636 52.037 -0.317 0.000 0.683 167 A CB -0.422 18.317 19.000 -0.435 0.000 0.808 167 A HN 0.643 nan 8.150 nan 0.000 0.455 168 Y N 0.575 120.860 120.300 -0.026 0.000 2.490 168 Y HA 0.243 4.793 4.550 0.000 0.000 0.281 168 Y C 0.724 176.611 175.900 -0.020 0.000 1.174 168 Y CA -0.653 57.437 58.100 -0.017 0.000 1.295 168 Y CB -0.383 38.082 38.460 0.010 0.000 1.062 168 Y HN 0.098 nan 8.280 nan 0.000 0.522 169 S N -0.890 114.867 115.700 0.095 0.000 2.621 169 S HA 0.846 5.316 4.470 0.000 0.000 0.302 169 S C 0.472 175.068 174.600 -0.008 0.000 1.093 169 S CA -0.180 58.050 58.200 0.051 0.000 1.017 169 S CB 2.147 65.381 63.200 0.057 0.000 1.077 169 S HN 0.464 nan 8.310 nan 0.000 0.517 170 G N -0.421 108.373 108.800 -0.011 0.000 2.356 170 G HA2 0.500 4.460 3.960 0.000 0.000 0.266 170 G HA3 0.500 4.460 3.960 0.000 0.000 0.266 170 G C 0.218 175.100 174.900 -0.030 0.000 1.312 170 G CA 0.221 45.296 45.100 -0.041 0.000 0.922 170 G HN 1.746 nan 8.290 nan 0.000 0.480 171 G N -0.785 107.987 108.800 -0.047 0.000 4.269 171 G HA2 0.284 4.244 3.960 0.000 0.000 0.290 171 G HA3 0.284 4.244 3.960 0.000 0.000 0.290 171 G C 0.823 175.715 174.900 -0.014 0.000 1.570 171 G CA 1.913 46.992 45.100 -0.034 0.000 1.072 171 G HN 2.812 nan 8.290 nan 0.000 0.681 172 S N -1.383 114.322 115.700 0.008 0.000 2.596 172 S HA 0.745 5.215 4.470 0.000 0.000 0.270 172 S C -0.953 173.679 174.600 0.053 0.000 1.155 172 S CA -0.054 58.164 58.200 0.031 0.000 0.827 172 S CB 2.341 65.556 63.200 0.025 0.000 1.130 172 S HN 1.474 nan 8.310 nan 0.000 0.467 173 V N 1.556 121.523 119.914 0.088 0.000 2.483 173 V HA 0.522 4.642 4.120 0.000 0.000 0.295 173 V C -0.364 175.809 176.094 0.131 0.000 1.035 173 V CA -0.685 61.686 62.300 0.119 0.000 0.896 173 V CB 1.228 33.137 31.823 0.143 0.000 0.986 173 V HN 0.952 nan 8.190 nan 0.000 0.447 174 N N 3.734 122.524 118.700 0.151 0.000 2.399 174 N HA 0.645 5.385 4.740 0.000 0.000 0.280 174 N C -1.349 174.297 175.510 0.227 0.000 1.008 174 N CA -0.621 52.543 53.050 0.190 0.000 0.894 174 N CB 1.864 40.532 38.487 0.301 0.000 1.273 174 N HN 0.509 nan 8.380 nan 0.000 0.486 175 L N 2.675 123.954 121.223 0.093 0.000 2.331 175 L HA 0.567 4.907 4.340 0.000 0.000 0.275 175 L C -1.211 175.691 176.870 0.054 0.000 1.022 175 L CA -0.727 54.190 54.840 0.128 0.000 0.812 175 L CB 0.910 43.033 42.059 0.107 0.000 1.257 175 L HN 0.483 nan 8.230 nan 0.000 0.435 176 Y N 0.204 120.606 120.300 0.171 0.000 2.504 176 Y HA 0.350 4.900 4.550 0.000 0.000 0.344 176 Y C -0.568 175.536 175.900 0.341 0.000 1.023 176 Y CA -0.699 57.540 58.100 0.233 0.000 1.020 176 Y CB 1.861 40.375 38.460 0.089 0.000 1.282 176 Y HN 0.466 nan 8.280 nan 0.000 0.454 177 H N 2.410 121.750 119.070 0.449 0.000 2.539 177 H HA 0.667 5.223 4.556 0.000 0.000 0.332 177 H C -1.631 173.935 175.328 0.397 0.000 1.031 177 H CA -0.857 55.427 56.048 0.394 0.000 1.206 177 H CB 1.268 31.301 29.762 0.451 0.000 1.446 177 H HN 0.494 nan 8.280 nan 0.000 0.496 178 V N 5.975 126.126 119.914 0.394 0.000 2.364 178 V HA 0.180 4.300 4.120 0.000 0.000 0.272 178 V C 0.523 176.701 176.094 0.140 0.000 1.036 178 V CA -0.244 62.230 62.300 0.290 0.000 0.880 178 V CB 1.044 33.073 31.823 0.343 0.000 0.991 178 V HN 0.902 nan 8.190 nan 0.000 0.460 179 T N 0.303 114.867 114.554 0.017 0.000 2.910 179 T HA 0.430 4.780 4.350 0.000 0.000 0.287 179 T C 0.775 175.309 174.700 -0.277 0.000 1.050 179 T CA -0.534 61.477 62.100 -0.148 0.000 1.011 179 T CB 2.048 70.753 68.868 -0.271 0.000 1.195 179 T HN 0.520 nan 8.240 nan 0.000 0.540 180 E N 0.037 119.707 120.200 -0.883 0.000 2.150 180 E HA -0.064 4.286 4.350 0.000 0.000 0.193 180 E C 0.126 176.643 176.600 -0.138 0.000 0.985 180 E CA 0.614 56.557 56.400 -0.763 0.000 0.814 180 E CB 0.047 29.191 29.700 -0.926 0.000 0.752 180 E HN 0.599 nan 8.360 nan 0.000 0.466 184 W N -0.249 121.062 121.300 0.018 0.000 2.436 184 W HA 0.772 5.433 4.660 0.000 0.000 0.347 184 W C -1.027 175.532 176.519 0.068 0.000 1.136 184 W CA -1.196 56.209 57.345 0.100 0.000 1.286 184 W CB 0.852 30.444 29.460 0.218 0.000 1.253 184 W HN 0.291 nan 8.180 nan 0.000 0.617 185 I N 2.730 123.640 120.570 0.567 0.000 2.447 185 I HA 0.147 4.317 4.170 0.000 0.000 0.287 185 I C -0.673 175.530 176.117 0.143 0.000 1.023 185 I CA -1.611 59.871 61.300 0.302 0.000 1.083 185 I CB 0.321 38.345 38.000 0.040 0.000 1.245 185 I HN 0.462 nan 8.210 nan 0.000 0.434 186 Y N 5.902 126.162 120.300 -0.068 0.000 2.578 186 Y HA 0.111 4.661 4.550 0.000 0.000 0.339 186 Y C 0.487 176.102 175.900 -0.475 0.000 1.231 186 Y CA 0.763 58.566 58.100 -0.495 0.000 1.461 186 Y CB 0.384 38.619 38.460 -0.374 0.000 1.323 186 Y HN 0.429 nan 8.280 nan 0.000 0.590 187 H N 4.274 122.917 119.070 -0.713 0.000 2.676 187 H HA 0.313 4.869 4.556 0.000 0.000 0.238 187 H C 0.586 175.549 175.328 -0.609 0.000 1.276 187 H CA 0.296 56.080 56.048 -0.440 0.000 0.983 187 H CB 0.073 29.750 29.762 -0.142 0.000 2.000 187 H HN 0.959 nan 8.280 nan 0.000 0.584 188 G N 1.529 109.586 108.800 -1.239 0.000 2.814 188 G HA2 -0.253 3.707 3.960 0.000 0.000 0.677 188 G HA3 -0.253 3.707 3.960 0.000 0.000 0.677 188 G C -0.448 173.894 174.900 -0.929 0.000 1.429 188 G CA -0.473 44.048 45.100 -0.964 0.000 0.868 188 G HN 0.486 nan 8.290 nan 0.000 0.553 189 N N 0.387 118.720 118.700 -0.613 0.000 2.417 189 N HA 0.390 5.130 4.740 0.000 0.000 0.274 189 N C -0.919 174.249 175.510 -0.570 0.000 0.987 189 N CA -0.592 52.239 53.050 -0.365 0.000 0.912 189 N CB 0.570 39.028 38.487 -0.049 0.000 1.177 189 N HN 0.571 nan 8.380 nan 0.000 0.490 190 H N 2.031 121.102 119.070 0.001 0.000 2.718 190 H HA 0.091 4.647 4.556 0.000 0.000 0.295 190 H C -0.824 174.510 175.328 0.009 0.000 1.051 190 H CA -0.584 55.465 56.048 0.001 0.000 1.260 190 H CB 0.673 30.426 29.762 -0.014 0.000 1.403 190 H HN 0.665 nan 8.280 nan 0.000 0.488 191 D N 2.779 123.227 120.400 0.080 0.000 2.451 191 D HA -0.062 4.579 4.640 0.000 0.000 0.254 191 D C 1.105 177.437 176.300 0.054 0.000 1.204 191 D CA -0.037 53.994 54.000 0.052 0.000 0.896 191 D CB 1.061 41.886 40.800 0.043 0.000 1.136 191 D HN 0.176 nan 8.370 nan 0.000 0.499 192 V N 4.373 124.300 119.914 0.022 0.000 2.568 192 V HA -0.150 3.970 4.120 0.000 0.000 0.253 192 V C 2.437 178.509 176.094 -0.036 0.000 1.072 192 V CA 1.968 64.264 62.300 -0.006 0.000 1.084 192 V CB -0.961 30.834 31.823 -0.048 0.000 0.676 192 V HN 0.826 nan 8.190 nan 0.000 0.469 193 G N 0.152 108.932 108.800 -0.033 0.000 2.491 193 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 193 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 193 G C 1.487 176.405 174.900 0.030 0.000 1.180 193 G CA 1.276 46.354 45.100 -0.037 0.000 0.774 193 G HN 0.588 nan 8.290 nan 0.000 0.562 194 E N -0.477 119.780 120.200 0.095 0.000 2.102 194 E HA 0.104 4.454 4.350 0.000 0.000 0.190 194 E C 2.291 178.981 176.600 0.149 0.000 0.971 194 E CA 0.112 56.614 56.400 0.171 0.000 0.821 194 E CB -0.181 29.605 29.700 0.144 0.000 0.777 194 E HN 0.275 nan 8.360 nan 0.000 0.460 195 L N 0.866 122.148 121.223 0.099 0.000 2.081 195 L HA -0.174 4.166 4.340 0.000 0.000 0.212 195 L C 1.959 178.858 176.870 0.048 0.000 1.080 195 L CA 1.603 56.487 54.840 0.074 0.000 0.754 195 L CB -0.519 41.575 42.059 0.057 0.000 0.893 195 L HN 0.132 nan 8.230 nan 0.000 0.433 196 F N -0.925 118.936 119.950 -0.148 0.000 2.051 196 F HA -0.247 4.280 4.527 0.000 0.000 0.296 196 F C 2.009 177.736 175.800 -0.123 0.000 1.122 196 F CA 2.000 59.817 58.000 -0.304 0.000 1.201 196 F CB -0.685 37.916 39.000 -0.666 0.000 0.978 196 F HN 0.128 nan 8.300 nan 0.000 0.472 197 W N 1.041 122.295 121.300 -0.076 0.000 2.333 197 W HA -0.247 4.413 4.660 0.000 0.000 0.316 197 W C 2.739 179.165 176.519 -0.155 0.000 1.215 197 W CA 1.288 58.551 57.345 -0.137 0.000 1.278 197 W CB -0.530 28.952 29.460 0.037 0.000 1.154 197 W HN -0.022 nan 8.180 nan 0.000 0.486 198 K N 0.585 121.095 120.400 0.183 0.000 2.015 198 K HA -0.259 4.061 4.320 0.000 0.000 0.216 198 K C 1.680 178.306 176.600 0.044 0.000 1.052 198 K CA 2.429 58.774 56.287 0.096 0.000 0.937 198 K CB -0.695 31.860 32.500 0.090 0.000 0.719 198 K HN 0.019 nan 8.250 nan 0.000 0.446 199 V N 1.820 121.746 119.914 0.019 0.000 2.332 199 V HA -0.266 3.854 4.120 0.000 0.000 0.248 199 V C 2.557 178.645 176.094 -0.009 0.000 1.055 199 V CA 2.174 64.496 62.300 0.037 0.000 1.038 199 V CB -0.595 31.277 31.823 0.083 0.000 0.651 199 V HN 0.454 nan 8.190 nan 0.000 0.450 200 K N 0.201 120.540 120.400 -0.103 0.000 1.987 200 K HA -0.296 4.024 4.320 0.000 0.000 0.216 200 K C 2.290 178.884 176.600 -0.010 0.000 1.051 200 K CA 2.351 58.593 56.287 -0.074 0.000 0.942 200 K CB -0.271 32.132 32.500 -0.162 0.000 0.722 200 K HN 0.601 nan 8.250 nan 0.000 0.444 201 E N 0.534 120.741 120.200 0.012 0.000 2.021 201 E HA -0.260 4.090 4.350 0.000 0.000 0.200 201 E C 1.866 178.463 176.600 -0.006 0.000 1.015 201 E CA 1.962 58.366 56.400 0.007 0.000 0.824 201 E CB -0.052 29.653 29.700 0.009 0.000 0.762 201 E HN 0.376 nan 8.360 nan 0.000 0.454 202 E N -0.138 120.060 120.200 -0.004 0.000 2.118 202 E HA -0.219 4.131 4.350 0.000 0.000 0.195 202 E C 2.006 178.587 176.600 -0.032 0.000 0.992 202 E CA 1.289 57.678 56.400 -0.018 0.000 0.804 202 E CB -0.012 29.680 29.700 -0.014 0.000 0.741 202 E HN 0.364 nan 8.360 nan 0.000 0.458 203 E N -1.055 119.129 120.200 -0.026 0.000 2.364 203 E HA -0.002 4.348 4.350 0.000 0.000 0.196 203 E C 1.084 177.652 176.600 -0.053 0.000 0.990 203 E CA 0.609 56.983 56.400 -0.044 0.000 0.886 203 E CB 0.461 30.144 29.700 -0.028 0.000 0.866 203 E HN 0.266 nan 8.360 nan 0.000 0.493 204 G N 1.351 110.126 108.800 -0.041 0.000 2.179 204 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 204 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 204 G C 0.435 175.303 174.900 -0.053 0.000 0.977 204 G CA 0.686 45.765 45.100 -0.035 0.000 0.641 204 G HN 0.494 nan 8.290 nan 0.000 0.533 205 S N -0.835 114.797 115.700 -0.113 0.000 2.652 205 S HA 0.641 5.111 4.470 0.000 0.000 0.267 205 S C 0.729 175.246 174.600 -0.138 0.000 1.201 205 S CA 0.293 58.353 58.200 -0.232 0.000 0.996 205 S CB 0.382 63.297 63.200 -0.474 0.000 1.054 205 S HN 1.241 nan 8.310 nan 0.000 0.561 206 F N -0.258 119.672 119.950 -0.033 0.000 3.090 206 F HA -0.189 4.338 4.527 0.000 0.000 0.282 206 F C 1.201 177.031 175.800 0.050 0.000 0.923 206 F CA 0.504 58.508 58.000 0.008 0.000 0.977 206 F CB -2.735 36.213 39.000 -0.087 0.000 0.954 206 F HN 0.788 nan 8.300 nan 0.000 0.695 207 N N 0.628 119.411 118.700 0.137 0.000 2.223 207 N HA -0.194 4.546 4.740 0.000 0.000 0.185 207 N C 1.701 177.299 175.510 0.147 0.000 1.016 207 N CA 1.711 54.830 53.050 0.114 0.000 0.863 207 N CB -0.144 38.376 38.487 0.055 0.000 0.983 207 N HN 0.490 nan 8.380 nan 0.000 0.429 208 N N -0.197 118.604 118.700 0.169 0.000 2.025 208 N HA -0.121 4.619 4.740 0.000 0.000 0.194 208 N C -0.335 175.287 175.510 0.186 0.000 1.044 208 N CA 0.940 54.086 53.050 0.160 0.000 0.851 208 N CB -0.409 38.176 38.487 0.165 0.000 1.036 208 N HN -0.005 nan 8.380 nan 0.000 0.422 209 V N 1.211 121.281 119.914 0.260 0.000 2.843 209 V HA -0.122 3.998 4.120 0.000 0.000 0.305 209 V C 0.552 176.807 176.094 0.268 0.000 1.120 209 V CA 0.154 62.621 62.300 0.278 0.000 1.254 209 V CB -0.015 32.042 31.823 0.390 0.000 0.901 209 V HN 0.203 nan 8.190 nan 0.000 0.503 210 I N 3.876 124.590 120.570 0.240 0.000 2.304 210 I HA 0.577 4.747 4.170 0.000 0.000 0.291 210 I C 0.742 177.001 176.117 0.237 0.000 1.018 210 I CA 0.862 62.278 61.300 0.194 0.000 1.260 210 I CB 0.849 38.923 38.000 0.124 0.000 1.390 210 I HN 0.758 nan 8.210 nan 0.000 0.475 211 G N 0.000 108.899 108.800 0.165 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 45.105 45.100 0.009 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925