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 1p7k_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.959 176.000 -0.069 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 2 V N 1.111 120.931 119.914 -0.157 0.000 2.673 2 V HA 0.450 4.569 4.120 -0.002 0.000 0.303 2 V C -0.355 175.497 176.094 -0.404 0.000 1.046 2 V CA 0.552 62.661 62.300 -0.318 0.000 1.126 2 V CB 0.726 32.136 31.823 -0.688 0.000 0.934 2 V HN 0.710 nan 8.190 nan 0.000 0.487 3 K N 4.556 124.806 120.400 -0.249 0.000 2.525 3 K HA 0.634 4.953 4.320 -0.002 0.000 0.254 3 K C -1.701 174.891 176.600 -0.014 0.000 0.934 3 K CA -0.459 55.763 56.287 -0.107 0.000 0.802 3 K CB 1.563 34.052 32.500 -0.018 0.000 1.295 3 K HN 0.558 nan 8.250 nan 0.000 0.433 4 L N 4.952 126.241 121.223 0.110 0.000 2.342 4 L HA 0.480 4.819 4.340 -0.002 0.000 0.276 4 L C -1.050 175.884 176.870 0.106 0.000 0.997 4 L CA -1.203 53.712 54.840 0.125 0.000 0.838 4 L CB 1.492 43.673 42.059 0.202 0.000 1.224 4 L HN 0.502 nan 8.230 nan 0.000 0.416 5 L N 5.422 126.675 121.223 0.051 0.000 2.259 5 L HA 0.314 4.653 4.340 -0.002 0.000 0.288 5 L C 0.364 177.262 176.870 0.047 0.000 1.051 5 L CA -0.022 54.844 54.840 0.045 0.000 0.824 5 L CB 0.562 42.629 42.059 0.014 0.000 1.206 5 L HN 0.523 nan 8.230 nan 0.000 0.429 6 E N 3.211 123.456 120.200 0.074 0.000 2.318 6 E HA 0.346 4.695 4.350 -0.002 0.000 0.265 6 E C -0.596 176.054 176.600 0.083 0.000 1.069 6 E CA -0.523 55.933 56.400 0.094 0.000 0.893 6 E CB 1.120 30.894 29.700 0.123 0.000 1.076 6 E HN 0.583 nan 8.360 nan 0.000 0.414 7 S N 1.049 116.808 115.700 0.098 0.000 2.600 7 S HA 0.473 4.942 4.470 -0.002 0.000 0.265 7 S C 0.883 175.529 174.600 0.076 0.000 1.325 7 S CA -0.394 57.854 58.200 0.081 0.000 1.002 7 S CB 0.687 63.942 63.200 0.092 0.000 0.921 7 S HN 0.741 nan 8.310 nan 0.000 0.554 8 G N 0.987 109.821 108.800 0.058 0.000 2.699 8 G HA2 0.422 4.381 3.960 -0.002 0.000 0.246 8 G HA3 0.422 4.381 3.960 -0.002 0.000 0.246 8 G C -2.337 172.594 174.900 0.051 0.000 1.219 8 G CA -1.289 43.839 45.100 0.047 0.000 0.866 8 G HN 0.673 nan 8.290 nan 0.000 0.572 9 P HA 0.120 nan 4.420 nan 0.000 0.267 9 P C -0.663 176.664 177.300 0.045 0.000 1.200 9 P CA 0.245 63.371 63.100 0.043 0.000 0.772 9 P CB 1.017 32.729 31.700 0.021 0.000 0.855 10 E N 1.610 121.846 120.200 0.060 0.000 2.183 10 E HA 0.431 4.780 4.350 -0.002 0.000 0.271 10 E C -0.819 175.826 176.600 0.074 0.000 0.919 10 E CA -0.879 55.557 56.400 0.061 0.000 0.781 10 E CB 1.963 31.699 29.700 0.060 0.000 1.140 10 E HN 0.282 nan 8.360 nan 0.000 0.402 11 L N 4.031 125.299 121.223 0.075 0.000 2.415 11 L HA 0.385 4.723 4.340 -0.002 0.000 0.268 11 L C -1.090 175.848 176.870 0.114 0.000 0.984 11 L CA -0.854 54.053 54.840 0.112 0.000 0.853 11 L CB 1.286 43.404 42.059 0.097 0.000 1.215 11 L HN 0.330 nan 8.230 nan 0.000 0.419 12 V N 1.673 121.659 119.914 0.119 0.000 3.078 12 V HA 0.718 4.837 4.120 -0.002 0.000 0.311 12 V C -0.593 175.553 176.094 0.086 0.000 1.138 12 V CA -1.010 61.343 62.300 0.088 0.000 1.007 12 V CB 1.991 33.847 31.823 0.057 0.000 1.045 12 V HN 0.551 nan 8.190 nan 0.000 0.432 13 K N 1.217 121.651 120.400 0.058 0.000 2.126 13 K HA 0.513 4.832 4.320 -0.002 0.000 0.257 13 K C -2.707 173.908 176.600 0.026 0.000 1.007 13 K CA -1.979 54.330 56.287 0.037 0.000 0.928 13 K CB 0.395 32.908 32.500 0.021 0.000 1.013 13 K HN 0.497 nan 8.250 nan 0.000 0.473 14 P HA -0.031 nan 4.420 nan 0.000 0.266 14 P C 0.747 178.050 177.300 0.005 0.000 1.195 14 P CA 1.000 64.106 63.100 0.010 0.000 0.768 14 P CB 0.334 32.034 31.700 -0.001 0.000 0.838 15 G N 0.936 109.738 108.800 0.003 0.000 2.225 15 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.254 15 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.254 15 G C 0.525 175.423 174.900 -0.005 0.000 0.988 15 G CA 0.158 45.256 45.100 -0.003 0.000 0.625 15 G HN 0.850 nan 8.290 nan 0.000 0.527 16 A N -0.311 122.509 122.820 0.000 0.000 2.249 16 A HA 0.876 5.195 4.320 -0.002 0.000 0.281 16 A C 0.642 178.219 177.584 -0.010 0.000 1.127 16 A CA 0.924 52.960 52.037 -0.003 0.000 0.833 16 A CB 0.784 19.788 19.000 0.007 0.000 1.140 16 A HN 1.115 nan 8.150 nan 0.000 0.502 17 S N -1.906 113.784 115.700 -0.018 0.000 2.634 17 S HA 0.712 5.181 4.470 -0.002 0.000 0.296 17 S C -0.755 173.825 174.600 -0.033 0.000 1.104 17 S CA -0.174 58.006 58.200 -0.033 0.000 0.920 17 S CB 1.720 64.894 63.200 -0.043 0.000 1.111 17 S HN 1.485 nan 8.310 nan 0.000 0.493 18 V N -0.460 119.421 119.914 -0.055 0.000 2.971 18 V HA 0.749 4.868 4.120 -0.002 0.000 0.309 18 V C -1.092 174.955 176.094 -0.079 0.000 1.130 18 V CA -0.920 61.349 62.300 -0.052 0.000 0.964 18 V CB 1.808 33.601 31.823 -0.049 0.000 1.029 18 V HN 0.833 nan 8.190 nan 0.000 0.427 19 K N 4.517 124.887 120.400 -0.050 0.000 2.502 19 K HA 0.727 5.046 4.320 -0.002 0.000 0.254 19 K C -0.569 176.041 176.600 0.016 0.000 0.947 19 K CA -0.678 55.582 56.287 -0.045 0.000 0.834 19 K CB 1.682 34.162 32.500 -0.034 0.000 1.112 19 K HN 1.011 nan 8.250 nan 0.000 0.427 20 M N 0.970 120.561 119.600 -0.015 0.000 2.654 20 M HA 0.578 5.057 4.480 -0.002 0.000 0.310 20 M C -0.509 175.886 176.300 0.159 0.000 1.211 20 M CA -0.546 54.796 55.300 0.070 0.000 0.947 20 M CB 1.822 34.459 32.600 0.061 0.000 1.647 20 M HN 0.495 nan 8.290 nan 0.000 0.481 21 S N 0.365 116.175 115.700 0.183 0.000 2.661 21 S HA 0.776 5.245 4.470 -0.002 0.000 0.285 21 S C -1.273 173.408 174.600 0.134 0.000 1.138 21 S CA -0.815 57.427 58.200 0.071 0.000 0.855 21 S CB 1.902 65.027 63.200 -0.124 0.000 1.136 21 S HN 1.068 nan 8.310 nan 0.000 0.484 22 c N 1.891 120.505 118.600 0.023 0.000 2.679 22 c HA 0.621 5.190 4.570 -0.002 0.000 0.354 22 c C -0.731 173.310 174.090 -0.081 0.000 1.067 22 c CA -0.468 55.871 56.329 0.016 0.000 1.317 22 c CB -0.160 42.347 42.510 -0.004 0.000 1.843 22 c HN 1.055 nan 8.230 nan 0.000 0.459 23 K N 4.472 124.816 120.400 -0.093 0.000 2.248 23 K HA 0.694 5.013 4.320 -0.002 0.000 0.281 23 K C 0.091 176.622 176.600 -0.115 0.000 1.054 23 K CA -0.027 56.164 56.287 -0.159 0.000 0.903 23 K CB 1.084 33.506 32.500 -0.130 0.000 1.077 23 K HN 0.850 nan 8.250 nan 0.000 0.474 24 A N 2.907 125.623 122.820 -0.175 0.000 2.304 24 A HA 0.559 4.878 4.320 -0.002 0.000 0.301 24 A C -0.656 176.798 177.584 -0.218 0.000 1.132 24 A CA -0.465 51.512 52.037 -0.101 0.000 0.819 24 A CB 0.824 19.828 19.000 0.007 0.000 1.094 24 A HN 0.825 nan 8.150 nan 0.000 0.492 25 S N -0.122 115.486 115.700 -0.152 0.000 2.607 25 S HA 0.733 5.201 4.470 -0.002 0.000 0.273 25 S C 0.372 174.924 174.600 -0.081 0.000 1.148 25 S CA 0.129 58.234 58.200 -0.159 0.000 0.833 25 S CB 1.159 64.302 63.200 -0.095 0.000 1.130 25 S HN 2.604 nan 8.310 nan 0.000 0.470 26 G N -0.027 108.734 108.800 -0.064 0.000 2.157 26 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.248 26 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.248 26 G C -0.274 174.699 174.900 0.122 0.000 0.979 26 G CA 0.950 46.060 45.100 0.017 0.000 0.650 26 G HN 2.179 nan 8.290 nan 0.000 0.529 27 Y N -2.836 117.429 120.300 -0.059 0.000 2.741 27 Y HA 0.673 5.222 4.550 -0.002 0.000 0.339 27 Y C -0.212 175.733 175.900 0.075 0.000 1.226 27 Y CA -0.911 57.174 58.100 -0.024 0.000 1.072 27 Y CB 0.228 38.590 38.460 -0.164 0.000 1.331 27 Y HN 0.170 nan 8.280 nan 0.000 0.453 28 T N 3.596 118.294 114.554 0.241 0.000 2.727 28 T HA 0.103 4.452 4.350 -0.002 0.000 0.295 28 T C 0.555 175.386 174.700 0.218 0.000 0.915 28 T CA -0.127 62.075 62.100 0.171 0.000 1.066 28 T CB -0.073 68.940 68.868 0.243 0.000 0.891 28 T HN 0.626 nan 8.240 nan 0.000 0.516 29 F N 4.097 123.925 119.950 -0.203 0.000 2.087 29 F HA -0.233 4.293 4.527 -0.002 0.000 0.299 29 F C 2.561 178.469 175.800 0.180 0.000 1.100 29 F CA 2.271 60.195 58.000 -0.127 0.000 1.226 29 F CB -0.705 38.201 39.000 -0.156 0.000 0.983 29 F HN 0.615 nan 8.300 nan 0.000 0.479 30 T N -3.378 111.246 114.554 0.116 0.000 3.113 30 T HA -0.022 4.327 4.350 -0.002 0.000 0.263 30 T C 1.814 176.575 174.700 0.102 0.000 1.143 30 T CA 0.982 63.120 62.100 0.063 0.000 1.090 30 T CB -0.500 68.506 68.868 0.229 0.000 0.922 30 T HN 0.206 nan 8.240 nan 0.000 0.521 31 S N 0.256 116.061 115.700 0.175 0.000 2.593 31 S HA 0.274 4.743 4.470 -0.002 0.000 0.217 31 S C -0.629 173.807 174.600 -0.273 0.000 0.966 31 S CA -0.262 57.926 58.200 -0.021 0.000 0.914 31 S CB -0.185 63.073 63.200 0.096 0.000 0.776 31 S HN 0.647 nan 8.310 nan 0.000 0.523 32 Y N 0.226 120.522 120.300 -0.006 0.000 2.524 32 Y HA 0.488 5.037 4.550 -0.002 0.000 0.347 32 Y C -0.020 175.803 175.900 -0.129 0.000 1.005 32 Y CA -1.907 56.159 58.100 -0.058 0.000 1.025 32 Y CB 0.921 39.378 38.460 -0.004 0.000 1.275 32 Y HN -0.112 nan 8.280 nan 0.000 0.460 33 V N 0.662 120.566 119.914 -0.016 0.000 3.003 33 V HA 0.545 4.664 4.120 -0.002 0.000 0.305 33 V C -0.239 175.781 176.094 -0.123 0.000 1.078 33 V CA -0.672 61.560 62.300 -0.114 0.000 1.083 33 V CB 1.309 32.935 31.823 -0.328 0.000 1.039 33 V HN 0.806 nan 8.190 nan 0.000 0.481 34 M N 3.991 123.521 119.600 -0.117 0.000 2.125 34 M HA 0.529 5.008 4.480 -0.002 0.000 0.321 34 M C -0.646 175.556 176.300 -0.163 0.000 0.983 34 M CA -0.075 55.150 55.300 -0.124 0.000 0.934 34 M CB 0.782 33.365 32.600 -0.029 0.000 1.542 34 M HN 0.898 nan 8.290 nan 0.000 0.424 35 H N 2.548 121.563 119.070 -0.091 0.000 2.508 35 H HA 0.447 5.002 4.556 -0.002 0.000 0.344 35 H C -1.422 173.747 175.328 -0.264 0.000 1.192 35 H CA 0.064 56.133 56.048 0.036 0.000 1.290 35 H CB 1.055 30.866 29.762 0.082 0.000 1.571 35 H HN 0.719 nan 8.280 nan 0.000 0.555 36 W N 0.438 121.767 121.300 0.048 0.000 2.883 36 W HA 0.476 5.135 4.660 -0.002 0.000 0.335 36 W C -1.019 175.481 176.519 -0.033 0.000 1.083 36 W CA -0.454 56.886 57.345 -0.009 0.000 1.233 36 W CB 1.548 30.963 29.460 -0.076 0.000 1.412 36 W HN 0.131 nan 8.180 nan 0.000 0.490 37 V N 2.832 122.932 119.914 0.310 0.000 2.709 37 V HA 0.445 4.564 4.120 -0.002 0.000 0.308 37 V C -0.515 175.794 176.094 0.358 0.000 1.062 37 V CA -1.557 60.932 62.300 0.316 0.000 0.901 37 V CB 1.914 33.964 31.823 0.377 0.000 1.003 37 V HN 0.429 nan 8.190 nan 0.000 0.425 38 K N 3.421 123.952 120.400 0.218 0.000 2.182 38 K HA 0.678 4.997 4.320 -0.002 0.000 0.262 38 K C -0.863 175.784 176.600 0.077 0.000 0.957 38 K CA -0.539 55.744 56.287 -0.007 0.000 0.842 38 K CB 1.617 34.145 32.500 0.046 0.000 1.099 38 K HN 0.780 nan 8.250 nan 0.000 0.438 39 Q N 3.937 123.701 119.800 -0.059 0.000 2.295 39 Q HA 0.235 4.574 4.340 -0.002 0.000 0.259 39 Q C -1.491 174.484 176.000 -0.042 0.000 0.966 39 Q CA -0.708 55.127 55.803 0.053 0.000 0.763 39 Q CB 1.445 30.323 28.738 0.233 0.000 1.283 39 Q HN 0.502 nan 8.270 nan 0.000 0.445 40 K N 3.687 124.088 120.400 0.001 0.000 2.154 40 K HA 0.382 4.701 4.320 -0.002 0.000 0.264 40 K C -2.441 174.175 176.600 0.026 0.000 1.008 40 K CA -1.842 54.447 56.287 0.003 0.000 0.937 40 K CB 0.714 33.233 32.500 0.032 0.000 1.002 40 K HN 0.415 nan 8.250 nan 0.000 0.469 41 P HA -0.125 nan 4.420 nan 0.000 0.258 41 P C 0.409 177.735 177.300 0.044 0.000 1.172 41 P CA 1.228 64.351 63.100 0.039 0.000 0.762 41 P CB 0.226 31.956 31.700 0.050 0.000 0.764 42 G N 1.994 110.818 108.800 0.041 0.000 2.175 42 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.265 42 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.265 42 G C 0.189 175.111 174.900 0.038 0.000 0.979 42 G CA 0.105 45.228 45.100 0.038 0.000 0.663 42 G HN 0.567 nan 8.290 nan 0.000 0.533 43 Q N -0.953 118.873 119.800 0.043 0.000 2.852 43 Q HA 0.640 4.979 4.340 -0.002 0.000 0.262 43 Q C 1.112 177.145 176.000 0.054 0.000 1.051 43 Q CA -0.620 55.212 55.803 0.048 0.000 0.894 43 Q CB 1.067 29.838 28.738 0.055 0.000 1.381 43 Q HN 0.329 nan 8.270 nan 0.000 0.501 44 G N -0.131 108.708 108.800 0.065 0.000 2.494 44 G HA2 0.496 4.455 3.960 -0.002 0.000 0.270 44 G HA3 0.496 4.455 3.960 -0.002 0.000 0.270 44 G C -0.785 174.183 174.900 0.113 0.000 1.423 44 G CA -0.609 44.536 45.100 0.074 0.000 1.055 44 G HN 0.326 nan 8.290 nan 0.000 0.536 45 L N -0.343 120.961 121.223 0.136 0.000 2.317 45 L HA 0.551 4.889 4.340 -0.002 0.000 0.281 45 L C -0.160 176.856 176.870 0.243 0.000 1.024 45 L CA -0.463 54.504 54.840 0.211 0.000 0.810 45 L CB 1.990 44.185 42.059 0.227 0.000 1.240 45 L HN 0.570 nan 8.230 nan 0.000 0.427 46 E N 1.988 122.362 120.200 0.289 0.000 2.246 46 E HA 0.171 4.520 4.350 -0.002 0.000 0.266 46 E C -1.741 175.072 176.600 0.355 0.000 0.880 46 E CA -0.758 55.843 56.400 0.335 0.000 0.762 46 E CB 1.599 31.517 29.700 0.363 0.000 1.180 46 E HN 0.495 nan 8.360 nan 0.000 0.416 47 W N 6.714 128.126 121.300 0.188 0.000 2.266 47 W HA 0.279 4.937 4.660 -0.002 0.000 0.317 47 W C -0.188 176.379 176.519 0.079 0.000 1.310 47 W CA -0.141 57.285 57.345 0.135 0.000 1.207 47 W CB 0.550 30.088 29.460 0.131 0.000 1.199 47 W HN 0.668 nan 8.180 nan 0.000 0.544 48 I N 4.598 124.770 120.570 -0.665 0.000 2.810 48 I HA 0.360 4.529 4.170 -0.002 0.000 0.262 48 I C 1.406 176.838 176.117 -1.143 0.000 1.131 48 I CA 0.898 61.621 61.300 -0.961 0.000 1.453 48 I CB -0.363 37.135 38.000 -0.837 0.000 1.161 48 I HN 0.607 nan 8.210 nan 0.000 0.444 49 G N -0.333 107.510 108.800 -1.594 0.000 2.324 49 G HA2 0.316 4.275 3.960 -0.002 0.000 0.293 49 G HA3 0.316 4.275 3.960 -0.002 0.000 0.293 49 G C -2.058 172.622 174.900 -0.365 0.000 1.297 49 G CA -0.395 43.889 45.100 -1.359 0.000 0.853 49 G HN 0.098 nan 8.290 nan 0.000 0.535 50 Y N -1.314 118.883 120.300 -0.172 0.000 2.625 50 Y HA 0.875 5.424 4.550 -0.002 0.000 0.338 50 Y C -0.471 175.355 175.900 -0.124 0.000 1.123 50 Y CA -1.131 56.930 58.100 -0.064 0.000 1.046 50 Y CB 1.281 39.646 38.460 -0.157 0.000 1.299 50 Y HN 0.955 nan 8.280 nan 0.000 0.464 51 I N 0.685 121.329 120.570 0.124 0.000 4.162 51 I HA 0.658 4.826 4.170 -0.002 0.000 0.236 51 I C -2.390 173.846 176.117 0.198 0.000 1.052 51 I CA -2.409 58.920 61.300 0.048 0.000 1.457 51 I CB 2.710 40.749 38.000 0.065 0.000 1.329 51 I HN 0.581 nan 8.210 nan 0.000 0.422 52 P HA 0.137 nan 4.420 nan 0.000 0.450 52 P C 0.183 177.494 177.300 0.019 0.000 1.203 52 P CA -0.023 63.031 63.100 -0.077 0.000 1.744 52 P CB 0.621 32.008 31.700 -0.522 0.000 1.453 53 Y N 2.683 122.946 120.300 -0.062 0.000 2.220 53 Y HA -0.085 4.464 4.550 -0.002 0.000 0.291 53 Y C 0.981 176.882 175.900 0.002 0.000 1.129 53 Y CA 1.993 60.078 58.100 -0.025 0.000 1.161 53 Y CB -0.101 38.334 38.460 -0.042 0.000 0.997 53 Y HN -0.069 nan 8.280 nan 0.000 0.522 54 N N -2.509 116.225 118.700 0.055 0.000 2.194 54 N HA 0.083 4.822 4.740 -0.002 0.000 0.231 54 N C -0.478 175.044 175.510 0.020 0.000 1.247 54 N CA 0.613 53.662 53.050 -0.001 0.000 0.884 54 N CB -0.051 38.504 38.487 0.113 0.000 1.146 54 N HN 0.108 nan 8.380 nan 0.000 0.516 55 D N -0.831 119.588 120.400 0.031 0.000 3.059 55 D HA -0.125 4.514 4.640 -0.002 0.000 0.220 55 D C 0.288 176.603 176.300 0.024 0.000 1.169 55 D CA 1.493 55.514 54.000 0.034 0.000 0.902 55 D CB -1.404 39.411 40.800 0.025 0.000 1.116 55 D HN 0.593 nan 8.370 nan 0.000 0.417 56 G N 0.358 109.180 108.800 0.037 0.000 2.406 56 G HA2 0.441 4.400 3.960 -0.002 0.000 0.251 56 G HA3 0.441 4.400 3.960 -0.002 0.000 0.251 56 G C 0.508 175.347 174.900 -0.102 0.000 1.271 56 G CA 0.645 45.750 45.100 0.009 0.000 0.859 56 G HN 0.220 nan 8.290 nan 0.000 0.540 57 T N -0.685 113.754 114.554 -0.192 0.000 2.906 57 T HA 0.777 5.126 4.350 -0.002 0.000 0.295 57 T C -0.836 173.571 174.700 -0.488 0.000 1.075 57 T CA -1.129 60.699 62.100 -0.454 0.000 1.005 57 T CB 2.700 71.361 68.868 -0.346 0.000 1.136 57 T HN 0.375 nan 8.240 nan 0.000 0.498 58 K N 1.262 121.210 120.400 -0.754 0.000 2.535 58 K HA 0.415 4.734 4.320 -0.002 0.000 0.251 58 K C -1.855 174.537 176.600 -0.347 0.000 0.942 58 K CA -0.519 55.588 56.287 -0.299 0.000 0.798 58 K CB 2.516 34.974 32.500 -0.071 0.000 1.267 58 K HN 0.770 nan 8.250 nan 0.000 0.434 59 Y N 0.350 120.651 120.300 0.002 0.000 2.485 59 Y HA 0.254 4.802 4.550 -0.002 0.000 0.345 59 Y C 0.691 176.632 175.900 0.068 0.000 0.998 59 Y CA -0.927 57.118 58.100 -0.091 0.000 1.059 59 Y CB 1.561 39.989 38.460 -0.052 0.000 1.234 59 Y HN 0.490 nan 8.280 nan 0.000 0.461 60 N N 1.211 119.999 118.700 0.147 0.000 2.475 60 N HA -0.065 4.674 4.740 -0.002 0.000 0.267 60 N C 1.082 176.794 175.510 0.336 0.000 1.169 60 N CA 0.480 53.762 53.050 0.387 0.000 0.947 60 N CB 1.460 40.217 38.487 0.451 0.000 1.061 60 N HN 0.791 nan 8.380 nan 0.000 0.466 61 E N 3.951 124.313 120.200 0.270 0.000 2.160 61 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 61 E C 1.174 177.837 176.600 0.104 0.000 0.991 61 E CA 1.601 58.099 56.400 0.162 0.000 0.810 61 E CB -0.153 29.624 29.700 0.128 0.000 0.742 61 E HN 0.715 nan 8.360 nan 0.000 0.466 62 K N -1.380 119.087 120.400 0.112 0.000 2.281 62 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 62 K C 1.281 177.709 176.600 -0.286 0.000 1.046 62 K CA 1.338 57.576 56.287 -0.082 0.000 0.938 62 K CB -0.192 32.241 32.500 -0.111 0.000 0.737 62 K HN 0.404 nan 8.250 nan 0.000 0.458 63 F N 0.819 120.800 119.950 0.051 0.000 2.639 63 F HA 0.154 4.680 4.527 -0.002 0.000 0.302 63 F C 0.441 176.213 175.800 -0.047 0.000 1.097 63 F CA -0.764 57.247 58.000 0.018 0.000 1.294 63 F CB 0.395 39.417 39.000 0.036 0.000 1.027 63 F HN -0.295 nan 8.300 nan 0.000 0.550 64 K N 0.951 121.384 120.400 0.055 0.000 2.453 64 K HA 0.345 4.664 4.320 -0.002 0.000 0.280 64 K C 1.133 177.678 176.600 -0.091 0.000 1.045 64 K CA 0.968 57.218 56.287 -0.062 0.000 1.059 64 K CB 0.004 32.486 32.500 -0.030 0.000 0.901 64 K HN 0.386 nan 8.250 nan 0.000 0.475 65 G N 3.738 112.443 108.800 -0.159 0.000 2.268 65 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.240 65 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.240 65 G C 0.991 175.838 174.900 -0.089 0.000 1.010 65 G CA 0.613 45.641 45.100 -0.121 0.000 0.618 65 G HN 0.636 nan 8.290 nan 0.000 0.516 66 K N 0.589 120.961 120.400 -0.047 0.000 2.287 66 K HA 0.662 4.981 4.320 -0.002 0.000 0.199 66 K C 1.219 177.813 176.600 -0.011 0.000 1.061 66 K CA 1.004 57.287 56.287 -0.006 0.000 0.976 66 K CB 0.214 32.746 32.500 0.054 0.000 0.898 66 K HN 0.743 nan 8.250 nan 0.000 0.492 67 A N 0.767 123.591 122.820 0.007 0.000 2.324 67 A HA 0.539 4.858 4.320 -0.002 0.000 0.330 67 A C -1.009 176.548 177.584 -0.045 0.000 1.165 67 A CA -0.489 51.534 52.037 -0.023 0.000 0.813 67 A CB 1.538 20.554 19.000 0.027 0.000 1.197 67 A HN 0.155 nan 8.150 nan 0.000 0.484 68 T N 2.956 117.489 114.554 -0.035 0.000 2.881 68 T HA 0.513 4.862 4.350 -0.002 0.000 0.291 68 T C -0.651 174.057 174.700 0.013 0.000 0.990 68 T CA -0.173 61.946 62.100 0.032 0.000 0.976 68 T CB 0.542 69.380 68.868 -0.050 0.000 0.970 68 T HN 0.477 nan 8.240 nan 0.000 0.438 69 L N 3.879 125.169 121.223 0.113 0.000 2.307 69 L HA 0.785 5.124 4.340 -0.002 0.000 0.284 69 L C 0.635 177.540 176.870 0.057 0.000 1.023 69 L CA -0.758 54.062 54.840 -0.035 0.000 0.810 69 L CB 1.630 43.609 42.059 -0.132 0.000 1.231 69 L HN 0.763 nan 8.230 nan 0.000 0.423 70 T N -0.973 113.650 114.554 0.115 0.000 2.841 70 T HA 0.787 5.135 4.350 -0.002 0.000 0.296 70 T C -0.521 174.364 174.700 0.308 0.000 1.166 70 T CA -0.748 61.451 62.100 0.165 0.000 1.007 70 T CB 2.082 71.015 68.868 0.108 0.000 1.253 70 T HN 0.647 nan 8.240 nan 0.000 0.511 71 S N -0.330 115.553 115.700 0.305 0.000 2.570 71 S HA 0.656 5.125 4.470 -0.002 0.000 0.270 71 S C -2.141 172.664 174.600 0.342 0.000 1.149 71 S CA -0.864 57.581 58.200 0.407 0.000 0.837 71 S CB 1.952 65.416 63.200 0.439 0.000 1.124 71 S HN 0.969 nan 8.310 nan 0.000 0.465 72 D N 0.326 120.929 120.400 0.339 0.000 2.462 72 D HA 0.429 5.068 4.640 -0.002 0.000 0.245 72 D C 0.684 177.071 176.300 0.144 0.000 1.122 72 D CA -0.606 53.523 54.000 0.214 0.000 0.864 72 D CB 1.301 42.234 40.800 0.221 0.000 1.098 72 D HN 0.545 nan 8.370 nan 0.000 0.541 73 K N 1.099 121.616 120.400 0.194 0.000 2.097 73 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 73 K C 1.961 178.590 176.600 0.048 0.000 1.049 73 K CA 1.302 57.712 56.287 0.205 0.000 0.933 73 K CB -0.043 32.570 32.500 0.188 0.000 0.717 73 K HN 0.494 nan 8.250 nan 0.000 0.442 74 S N 1.025 116.742 115.700 0.028 0.000 2.383 74 S HA -0.151 4.318 4.470 -0.002 0.000 0.229 74 S C 1.909 176.478 174.600 -0.052 0.000 1.030 74 S CA 1.643 59.841 58.200 -0.003 0.000 1.002 74 S CB -0.304 62.900 63.200 0.008 0.000 0.829 74 S HN 0.300 nan 8.310 nan 0.000 0.467 75 S N -0.575 115.071 115.700 -0.089 0.000 2.578 75 S HA 0.414 4.883 4.470 -0.002 0.000 0.231 75 S C 0.433 174.839 174.600 -0.323 0.000 0.994 75 S CA 0.131 58.245 58.200 -0.143 0.000 0.956 75 S CB -0.192 62.964 63.200 -0.075 0.000 0.870 75 S HN 0.454 nan 8.310 nan 0.000 0.494 76 S N 1.124 116.508 115.700 -0.527 0.000 3.631 76 S HA -0.127 4.342 4.470 -0.002 0.000 0.366 76 S C -0.031 173.770 174.600 -1.332 0.000 0.993 76 S CA 1.011 58.432 58.200 -1.298 0.000 1.167 76 S CB -2.119 60.614 63.200 -0.779 0.000 0.909 76 S HN 0.785 nan 8.310 nan 0.000 0.478 77 T N 1.423 115.460 114.554 -0.861 0.000 2.841 77 T HA 0.727 5.076 4.350 -0.002 0.000 0.283 77 T C 0.034 174.579 174.700 -0.259 0.000 1.000 77 T CA 0.051 61.842 62.100 -0.515 0.000 0.977 77 T CB 1.887 70.501 68.868 -0.424 0.000 0.979 77 T HN 0.543 nan 8.240 nan 0.000 0.446 78 A N 2.803 125.560 122.820 -0.105 0.000 2.337 78 A HA 0.850 5.169 4.320 -0.002 0.000 0.329 78 A C -1.568 176.035 177.584 0.032 0.000 1.146 78 A CA -0.637 51.534 52.037 0.222 0.000 0.800 78 A CB 0.682 19.965 19.000 0.472 0.000 1.220 78 A HN 0.815 nan 8.150 nan 0.000 0.472 79 Y N 0.160 120.647 120.300 0.312 0.000 2.499 79 Y HA 0.688 5.237 4.550 -0.002 0.000 0.347 79 Y C -0.031 175.683 175.900 -0.310 0.000 0.987 79 Y CA -0.667 57.471 58.100 0.064 0.000 1.044 79 Y CB 2.467 40.929 38.460 0.003 0.000 1.245 79 Y HN 0.718 nan 8.280 nan 0.000 0.461 80 M N 2.813 122.120 119.600 -0.489 0.000 2.213 80 M HA 0.415 4.894 4.480 -0.002 0.000 0.286 80 M C -1.551 174.499 176.300 -0.417 0.000 1.008 80 M CA -0.314 54.515 55.300 -0.785 0.000 0.937 80 M CB 1.828 33.439 32.600 -1.649 0.000 1.600 80 M HN 0.863 nan 8.290 nan 0.000 0.450 81 E N 4.720 124.753 120.200 -0.279 0.000 2.249 81 E HA 0.870 5.219 4.350 -0.002 0.000 0.263 81 E C -1.847 174.637 176.600 -0.194 0.000 0.950 81 E CA -0.664 55.620 56.400 -0.193 0.000 0.827 81 E CB 1.728 31.351 29.700 -0.128 0.000 1.220 81 E HN 0.812 nan 8.360 nan 0.000 0.411 82 L N 1.432 122.657 121.223 0.003 0.000 2.765 82 L HA 0.302 4.641 4.340 -0.002 0.000 0.254 82 L C -0.798 176.088 176.870 0.026 0.000 0.939 82 L CA -0.692 54.160 54.840 0.021 0.000 0.949 82 L CB 2.099 44.174 42.059 0.026 0.000 1.521 82 L HN 0.827 nan 8.230 nan 0.000 0.434 83 T N -2.973 111.604 114.554 0.038 0.000 2.864 83 T HA 0.391 4.740 4.350 -0.002 0.000 0.289 83 T C 0.681 175.414 174.700 0.055 0.000 1.082 83 T CA -0.327 61.794 62.100 0.033 0.000 1.009 83 T CB 1.815 70.696 68.868 0.022 0.000 1.234 83 T HN 0.386 nan 8.240 nan 0.000 0.526 84 S N 0.407 116.134 115.700 0.046 0.000 2.442 84 S HA -0.079 4.390 4.470 -0.002 0.000 0.236 84 S C 1.739 176.384 174.600 0.076 0.000 1.007 84 S CA 0.820 59.057 58.200 0.061 0.000 0.965 84 S CB -0.401 62.821 63.200 0.036 0.000 0.773 84 S HN 0.709 nan 8.310 nan 0.000 0.504 85 E N 1.410 121.649 120.200 0.065 0.000 2.338 85 E HA -0.100 4.249 4.350 -0.002 0.000 0.197 85 E C 0.730 177.400 176.600 0.117 0.000 1.007 85 E CA 0.699 57.142 56.400 0.072 0.000 0.849 85 E CB -0.232 29.496 29.700 0.047 0.000 0.774 85 E HN 0.541 nan 8.360 nan 0.000 0.506 86 D N 0.648 121.135 120.400 0.144 0.000 2.349 86 D HA 0.016 4.655 4.640 -0.002 0.000 0.215 86 D C 0.106 176.579 176.300 0.288 0.000 1.016 86 D CA 0.183 54.328 54.000 0.241 0.000 0.870 86 D CB 0.183 41.102 40.800 0.199 0.000 0.917 86 D HN -0.127 nan 8.370 nan 0.000 0.524 87 S N 0.672 116.487 115.700 0.193 0.000 2.515 87 S HA 0.433 4.902 4.470 -0.002 0.000 0.285 87 S C 0.347 175.021 174.600 0.123 0.000 1.265 87 S CA -0.157 58.151 58.200 0.181 0.000 1.079 87 S CB 0.875 64.167 63.200 0.152 0.000 0.877 87 S HN 0.377 nan 8.310 nan 0.000 0.493 88 A N 3.294 126.165 122.820 0.085 0.000 2.361 88 A HA 0.577 4.896 4.320 -0.002 0.000 0.297 88 A C -1.484 175.976 177.584 -0.207 0.000 1.036 88 A CA -0.705 51.257 52.037 -0.125 0.000 0.589 88 A CB 0.481 19.282 19.000 -0.332 0.000 1.418 88 A HN 0.525 nan 8.150 nan 0.000 0.539 89 V N 0.570 120.278 119.914 -0.344 0.000 2.472 89 V HA 0.576 4.695 4.120 -0.002 0.000 0.290 89 V C -1.309 174.426 176.094 -0.599 0.000 1.037 89 V CA -0.112 61.981 62.300 -0.344 0.000 0.908 89 V CB 1.053 32.659 31.823 -0.361 0.000 0.985 89 V HN 0.665 nan 8.190 nan 0.000 0.454 90 Y N 3.775 123.968 120.300 -0.178 0.000 2.350 90 Y HA 0.607 5.156 4.550 -0.002 0.000 0.338 90 Y C -0.559 175.318 175.900 -0.040 0.000 0.961 90 Y CA -0.678 57.406 58.100 -0.028 0.000 1.100 90 Y CB 1.578 40.112 38.460 0.124 0.000 1.179 90 Y HN 0.529 nan 8.280 nan 0.000 0.454 91 Y N 1.883 122.385 120.300 0.336 0.000 2.360 91 Y HA 0.488 5.037 4.550 -0.002 0.000 0.337 91 Y C 0.274 176.143 175.900 -0.052 0.000 1.039 91 Y CA -1.501 56.713 58.100 0.189 0.000 1.109 91 Y CB 1.028 39.635 38.460 0.246 0.000 1.201 91 Y HN 0.672 nan 8.280 nan 0.000 0.458 92 c N 1.568 120.042 118.600 -0.211 0.000 2.401 92 c HA 0.911 5.480 4.570 -0.002 0.000 0.365 92 c C -0.214 173.619 174.090 -0.427 0.000 1.250 92 c CA -1.092 54.673 56.329 -0.939 0.000 2.131 92 c CB -0.117 41.691 42.510 -1.170 0.000 2.445 92 c HN 0.591 nan 8.230 nan 0.000 0.550 93 V N 3.514 123.139 119.914 -0.481 0.000 2.668 93 V HA 0.489 4.607 4.120 -0.002 0.000 0.304 93 V C 0.040 175.981 176.094 -0.256 0.000 1.071 93 V CA -0.500 61.536 62.300 -0.439 0.000 0.894 93 V CB 1.427 32.720 31.823 -0.883 0.000 1.008 93 V HN 0.986 nan 8.190 nan 0.000 0.425 94 R N 2.221 122.628 120.500 -0.156 0.000 2.491 94 R HA 0.504 4.843 4.340 -0.002 0.000 0.283 94 R C 0.573 176.857 176.300 -0.026 0.000 1.072 94 R CA 0.181 56.222 56.100 -0.099 0.000 1.048 94 R CB 0.996 31.160 30.300 -0.228 0.000 0.983 94 R HN 0.984 nan 8.270 nan 0.000 0.450 95 G N 1.651 110.508 108.800 0.096 0.000 2.507 95 G HA2 0.347 4.306 3.960 -0.002 0.000 0.271 95 G HA3 0.347 4.306 3.960 -0.002 0.000 0.271 95 G C -0.197 174.790 174.900 0.145 0.000 1.189 95 G CA -0.500 44.688 45.100 0.146 0.000 0.859 95 G HN 0.744 nan 8.290 nan 0.000 0.542 96 G N -1.079 107.780 108.800 0.098 0.000 2.569 96 G HA2 0.241 4.200 3.960 -0.002 0.000 0.249 96 G HA3 0.241 4.200 3.960 -0.002 0.000 0.249 96 G C 0.602 175.597 174.900 0.158 0.000 1.216 96 G CA -0.177 45.014 45.100 0.153 0.000 0.845 96 G HN 0.572 nan 8.290 nan 0.000 0.568 97 Y N 1.920 122.253 120.300 0.056 0.000 2.053 97 Y HA -0.213 4.335 4.550 -0.002 0.000 0.277 97 Y C 3.137 178.922 175.900 -0.192 0.000 1.159 97 Y CA 3.725 61.684 58.100 -0.235 0.000 1.125 97 Y CB -0.069 38.296 38.460 -0.160 0.000 0.969 97 Y HN 0.540 nan 8.280 nan 0.000 0.492 98 R N -0.082 120.440 120.500 0.037 0.000 2.062 98 R HA 0.177 4.516 4.340 -0.002 0.000 0.218 98 R C -0.762 175.494 176.300 -0.073 0.000 1.161 98 R CA 0.972 57.036 56.100 -0.061 0.000 0.994 98 R CB -2.302 28.015 30.300 0.028 0.000 0.888 98 R HN 0.445 nan 8.270 nan 0.000 0.442 99 P HA 0.177 nan 4.420 nan 0.000 0.298 99 P C -0.067 177.201 177.300 -0.054 0.000 1.367 99 P CA -0.039 63.033 63.100 -0.047 0.000 0.821 99 P CB 0.090 31.773 31.700 -0.028 0.000 2.025 100 M N 1.638 121.165 119.600 -0.122 0.000 2.261 100 M HA 0.102 4.581 4.480 -0.002 0.000 0.349 100 M C 0.582 176.871 176.300 -0.018 0.000 1.305 100 M CA 0.009 55.190 55.300 -0.198 0.000 1.240 100 M CB 0.247 32.601 32.600 -0.410 0.000 1.394 100 M HN 0.237 nan 8.290 nan 0.000 0.438 101 D N 1.967 122.360 120.400 -0.011 0.000 2.354 101 D HA -0.096 4.543 4.640 -0.002 0.000 0.209 101 D C -0.395 175.984 176.300 0.132 0.000 1.015 101 D CA 0.567 54.613 54.000 0.077 0.000 0.867 101 D CB 0.308 41.148 40.800 0.067 0.000 0.933 101 D HN 0.488 nan 8.370 nan 0.000 0.520 102 Y N 0.120 120.382 120.300 -0.063 0.000 2.315 102 Y HA 0.397 4.946 4.550 -0.002 0.000 0.324 102 Y C -1.864 174.010 175.900 -0.042 0.000 1.062 102 Y CA -1.354 56.733 58.100 -0.021 0.000 1.159 102 Y CB 0.657 39.035 38.460 -0.138 0.000 1.145 102 Y HN -0.269 nan 8.280 nan 0.000 0.442 103 W N 4.876 125.847 121.300 -0.547 0.000 2.390 103 W HA 0.645 5.304 4.660 -0.002 0.000 0.312 103 W C 0.711 177.016 176.519 -0.356 0.000 1.123 103 W CA -0.368 56.750 57.345 -0.378 0.000 1.202 103 W CB 1.406 30.604 29.460 -0.438 0.000 1.251 103 W HN 0.800 nan 8.180 nan 0.000 0.511 104 G N 1.487 110.367 108.800 0.133 0.000 2.653 104 G HA2 0.021 3.979 3.960 -0.002 0.000 0.265 104 G HA3 0.021 3.979 3.960 -0.002 0.000 0.265 104 G C 0.578 175.647 174.900 0.280 0.000 1.237 104 G CA -0.363 44.858 45.100 0.203 0.000 0.946 104 G HN 0.474 nan 8.290 nan 0.000 0.522 105 Q N -0.335 119.605 119.800 0.232 0.000 2.369 105 Q HA 0.141 4.480 4.340 -0.002 0.000 0.206 105 Q C 1.318 177.476 176.000 0.264 0.000 0.963 105 Q CA 1.013 56.950 55.803 0.223 0.000 0.894 105 Q CB -0.082 28.738 28.738 0.137 0.000 0.965 105 Q HN 1.201 nan 8.270 nan 0.000 0.475 106 G N 0.498 109.439 108.800 0.235 0.000 2.907 106 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.686 106 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.686 106 G C -0.724 174.186 174.900 0.017 0.000 1.115 106 G CA -0.389 44.692 45.100 -0.031 0.000 0.760 106 G HN 0.030 nan 8.290 nan 0.000 0.620 107 T N 1.575 116.159 114.554 0.050 0.000 2.770 107 T HA 0.619 4.968 4.350 -0.002 0.000 0.283 107 T C 0.570 175.336 174.700 0.111 0.000 0.988 107 T CA 0.340 62.505 62.100 0.107 0.000 0.957 107 T CB 1.487 70.460 68.868 0.175 0.000 0.930 107 T HN 1.294 nan 8.240 nan 0.000 0.443 108 S N 3.247 118.992 115.700 0.074 0.000 2.499 108 S HA 0.477 4.946 4.470 -0.002 0.000 0.275 108 S C -0.266 174.412 174.600 0.130 0.000 1.257 108 S CA -0.536 57.709 58.200 0.076 0.000 1.050 108 S CB 0.131 63.351 63.200 0.033 0.000 0.937 108 S HN 0.468 nan 8.310 nan 0.000 0.490 109 V N 5.301 125.332 119.914 0.195 0.000 2.448 109 V HA 0.487 4.605 4.120 -0.002 0.000 0.295 109 V C -0.077 176.127 176.094 0.183 0.000 1.025 109 V CA -0.598 61.822 62.300 0.200 0.000 0.859 109 V CB 2.002 33.990 31.823 0.275 0.000 0.988 109 V HN 0.961 nan 8.190 nan 0.000 0.431 110 T N 4.394 119.042 114.554 0.157 0.000 2.815 110 T HA 0.495 4.844 4.350 -0.002 0.000 0.289 110 T C -0.473 174.342 174.700 0.191 0.000 1.000 110 T CA -0.338 61.874 62.100 0.187 0.000 0.958 110 T CB 1.477 70.464 68.868 0.199 0.000 0.944 110 T HN 0.324 nan 8.240 nan 0.000 0.442 111 V N 3.453 123.472 119.914 0.175 0.000 2.347 111 V HA 0.784 4.903 4.120 -0.002 0.000 0.280 111 V C 0.105 176.274 176.094 0.125 0.000 1.021 111 V CA -0.412 61.969 62.300 0.135 0.000 0.847 111 V CB 1.125 33.009 31.823 0.103 0.000 0.990 111 V HN 0.906 nan 8.190 nan 0.000 0.444 112 S N 2.990 118.758 115.700 0.113 0.000 2.543 112 S HA 0.380 4.849 4.470 -0.002 0.000 0.274 112 S C 0.444 175.013 174.600 -0.051 0.000 1.149 112 S CA -0.277 57.933 58.200 0.017 0.000 0.866 112 S CB 2.288 65.502 63.200 0.022 0.000 1.111 112 S HN 0.533 nan 8.310 nan 0.000 0.457 113 S N 1.726 117.349 115.700 -0.127 0.000 2.575 113 S HA 0.366 4.835 4.470 -0.002 0.000 0.215 113 S C 0.890 175.363 174.600 -0.212 0.000 0.966 113 S CA 0.298 58.426 58.200 -0.120 0.000 0.911 113 S CB -0.155 62.988 63.200 -0.095 0.000 0.780 113 S HN 0.967 nan 8.310 nan 0.000 0.514 114 A N 2.246 124.797 122.820 -0.449 0.000 2.466 114 A HA 0.378 4.696 4.320 -0.002 0.000 0.238 114 A C 0.380 177.723 177.584 -0.401 0.000 1.074 114 A CA 0.115 51.764 52.037 -0.646 0.000 0.774 114 A CB 0.314 18.467 19.000 -1.411 0.000 1.015 114 A HN 0.084 nan 8.150 nan 0.000 0.498 115 K N 0.949 121.254 120.400 -0.159 0.000 2.156 115 K HA 0.394 4.713 4.320 -0.002 0.000 0.250 115 K C -0.102 176.660 176.600 0.269 0.000 0.955 115 K CA -0.432 55.901 56.287 0.077 0.000 0.855 115 K CB 1.201 33.728 32.500 0.046 0.000 1.101 115 K HN 0.703 nan 8.250 nan 0.000 0.434 116 T N 2.251 117.004 114.554 0.333 0.000 2.849 116 T HA 0.041 4.390 4.350 -0.002 0.000 0.289 116 T C -0.090 174.785 174.700 0.290 0.000 1.010 116 T CA 0.729 63.041 62.100 0.354 0.000 1.161 116 T CB -0.124 68.871 68.868 0.212 0.000 0.989 116 T HN 0.363 nan 8.240 nan 0.000 0.523 117 T N 6.595 121.365 114.554 0.360 0.000 3.011 117 T HA 0.421 4.770 4.350 -0.002 0.000 0.303 117 T C -2.573 172.271 174.700 0.241 0.000 0.997 117 T CA -1.138 61.111 62.100 0.249 0.000 1.007 117 T CB 2.051 71.040 68.868 0.203 0.000 1.017 117 T HN 0.326 nan 8.240 nan 0.000 0.443 118 P HA 0.308 nan 4.420 nan 0.000 0.274 118 P C -2.721 174.569 177.300 -0.017 0.000 1.231 118 P CA -1.559 61.600 63.100 0.097 0.000 0.790 118 P CB 0.069 31.833 31.700 0.107 0.000 0.951 119 P HA 0.135 nan 4.420 nan 0.000 0.276 119 P C -0.493 176.737 177.300 -0.116 0.000 1.244 119 P CA -0.205 62.849 63.100 -0.076 0.000 0.801 119 P CB 0.630 32.202 31.700 -0.213 0.000 1.006 120 S N 0.350 115.960 115.700 -0.150 0.000 2.457 120 S HA 0.348 4.817 4.470 -0.002 0.000 0.289 120 S C -0.054 174.199 174.600 -0.579 0.000 1.163 120 S CA -0.564 57.415 58.200 -0.367 0.000 1.078 120 S CB 0.569 63.554 63.200 -0.359 0.000 0.987 120 S HN 0.194 nan 8.310 nan 0.000 0.482 121 V N 4.802 124.366 119.914 -0.583 0.000 2.384 121 V HA 0.402 4.521 4.120 -0.002 0.000 0.287 121 V C -1.235 174.591 176.094 -0.448 0.000 1.020 121 V CA -0.594 61.452 62.300 -0.423 0.000 0.850 121 V CB 0.394 32.075 31.823 -0.236 0.000 0.987 121 V HN 0.843 nan 8.190 nan 0.000 0.436 122 Y N 6.329 126.640 120.300 0.018 0.000 2.341 122 Y HA 0.483 5.037 4.550 0.007 0.000 0.338 122 Y C -2.151 173.777 175.900 0.047 0.000 0.965 122 Y CA -2.759 55.361 58.100 0.033 0.000 1.108 122 Y CB 2.454 40.938 38.460 0.040 0.000 1.180 122 Y HN 0.438 nan 8.280 nan 0.000 0.458 123 P HA 0.183 nan 4.420 nan 0.000 0.280 123 P C -1.004 176.397 177.300 0.169 0.000 1.244 123 P CA -0.086 63.118 63.100 0.173 0.000 0.784 123 P CB 1.524 33.317 31.700 0.156 0.000 0.913 124 L N 2.718 124.035 121.223 0.157 0.000 2.318 124 L HA 0.616 4.955 4.340 -0.002 0.000 0.277 124 L C 0.495 177.388 176.870 0.038 0.000 1.008 124 L CA -0.744 54.156 54.840 0.101 0.000 0.846 124 L CB 1.470 43.588 42.059 0.097 0.000 1.220 124 L HN 0.372 nan 8.230 nan 0.000 0.423 125 A N 4.813 127.664 122.820 0.052 0.000 2.320 125 A HA 0.911 5.230 4.320 -0.002 0.000 0.334 125 A C -2.490 175.115 177.584 0.035 0.000 1.147 125 A CA -1.600 50.454 52.037 0.027 0.000 0.820 125 A CB 0.704 19.832 19.000 0.213 0.000 1.218 125 A HN 0.417 nan 8.150 nan 0.000 0.482 126 P HA 0.272 nan 4.420 nan 0.000 0.269 126 P C 0.527 177.875 177.300 0.079 0.000 1.215 126 P CA 0.218 63.343 63.100 0.043 0.000 0.780 126 P CB 0.465 32.202 31.700 0.062 0.000 0.898 127 G N 0.446 109.278 108.800 0.053 0.000 2.554 127 G HA2 0.136 4.095 3.960 -0.002 0.000 0.238 127 G HA3 0.136 4.095 3.960 -0.002 0.000 0.238 127 G C 1.296 176.234 174.900 0.064 0.000 1.259 127 G CA 0.190 45.320 45.100 0.051 0.000 0.843 127 G HN 0.550 nan 8.290 nan 0.000 0.582 128 S N 0.626 116.360 115.700 0.057 0.000 2.407 128 S HA -0.065 4.404 4.470 -0.002 0.000 0.235 128 S C 1.445 176.073 174.600 0.047 0.000 1.036 128 S CA 1.313 59.546 58.200 0.054 0.000 1.013 128 S CB -0.111 63.112 63.200 0.039 0.000 0.820 128 S HN 1.413 nan 8.310 nan 0.000 0.476 129 A N 1.022 123.865 122.820 0.039 0.000 2.838 129 A HA 0.852 5.171 4.320 -0.002 0.000 0.337 129 A C 0.198 177.803 177.584 0.035 0.000 1.383 129 A CA -0.044 52.012 52.037 0.032 0.000 0.985 129 A CB -0.391 18.622 19.000 0.023 0.000 1.157 129 A HN 1.306 nan 8.150 nan 0.000 0.497 134 S N -0.136 115.576 115.700 0.019 0.000 2.414 134 S HA 0.260 4.729 4.470 -0.002 0.000 0.227 134 S C 0.685 175.297 174.600 0.020 0.000 1.022 134 S CA 0.461 58.672 58.200 0.018 0.000 0.958 134 S CB 0.103 63.310 63.200 0.012 0.000 0.797 134 S HN 0.205 nan 8.310 nan 0.000 0.493 135 M N 1.158 120.767 119.600 0.015 0.000 2.662 135 M HA 0.642 5.120 4.480 -0.002 0.000 0.310 135 M C -0.989 175.315 176.300 0.005 0.000 1.204 135 M CA -0.897 54.407 55.300 0.006 0.000 0.891 135 M CB 1.951 34.544 32.600 -0.010 0.000 1.732 135 M HN 0.055 nan 8.290 nan 0.000 0.467 136 V N 0.942 120.849 119.914 -0.013 0.000 2.789 136 V HA 0.690 4.809 4.120 -0.002 0.000 0.311 136 V C -0.929 175.084 176.094 -0.135 0.000 1.073 136 V CA -0.130 62.148 62.300 -0.038 0.000 0.921 136 V CB 2.417 34.262 31.823 0.037 0.000 1.009 136 V HN 0.947 nan 8.190 nan 0.000 0.426 137 T N 7.748 122.210 114.554 -0.154 0.000 2.794 137 T HA 0.672 5.021 4.350 -0.002 0.000 0.280 137 T C -0.496 174.031 174.700 -0.288 0.000 0.987 137 T CA -0.196 61.784 62.100 -0.200 0.000 0.993 137 T CB 0.979 69.783 68.868 -0.107 0.000 0.939 137 T HN 0.546 nan 8.240 nan 0.000 0.449 138 L N 1.631 122.619 121.223 -0.393 0.000 2.301 138 L HA 0.948 5.287 4.340 -0.002 0.000 0.264 138 L C 0.604 177.325 176.870 -0.248 0.000 1.016 138 L CA -1.022 53.570 54.840 -0.412 0.000 0.821 138 L CB 2.140 43.822 42.059 -0.627 0.000 1.346 138 L HN 0.778 nan 8.230 nan 0.000 0.429 139 G N -0.917 107.877 108.800 -0.010 0.000 2.727 139 G HA2 0.574 4.533 3.960 -0.002 0.000 0.289 139 G HA3 0.574 4.533 3.960 -0.002 0.000 0.289 139 G C -2.225 172.937 174.900 0.438 0.000 1.418 139 G CA -0.403 44.833 45.100 0.227 0.000 0.818 139 G HN 0.635 nan 8.290 nan 0.000 0.486 140 c N 0.327 119.174 118.600 0.411 0.000 2.642 140 c HA 0.684 5.253 4.570 -0.002 0.000 0.344 140 c C -1.218 172.984 174.090 0.186 0.000 1.110 140 c CA -0.717 55.753 56.329 0.235 0.000 1.298 140 c CB 0.298 42.831 42.510 0.040 0.000 1.827 140 c HN 0.839 nan 8.230 nan 0.000 0.467 141 L N 6.868 128.195 121.223 0.172 0.000 2.287 141 L HA 0.764 5.103 4.340 -0.002 0.000 0.287 141 L C -0.690 176.254 176.870 0.122 0.000 1.022 141 L CA 0.074 55.024 54.840 0.184 0.000 0.814 141 L CB 1.616 43.826 42.059 0.252 0.000 1.217 141 L HN 0.518 nan 8.230 nan 0.000 0.420 142 V N 5.769 125.750 119.914 0.112 0.000 2.275 142 V HA 0.436 4.555 4.120 -0.002 0.000 0.272 142 V C -0.053 176.160 176.094 0.198 0.000 1.028 142 V CA -0.657 61.678 62.300 0.058 0.000 0.810 142 V CB 0.808 32.631 31.823 -0.001 0.000 1.043 142 V HN 0.764 nan 8.190 nan 0.000 0.453 143 K N 3.164 123.649 120.400 0.141 0.000 2.207 143 K HA 0.648 4.967 4.320 -0.002 0.000 0.255 143 K C 0.737 177.436 176.600 0.166 0.000 0.941 143 K CA 0.114 56.514 56.287 0.188 0.000 0.825 143 K CB 1.652 34.290 32.500 0.230 0.000 1.119 143 K HN 0.873 nan 8.250 nan 0.000 0.430 144 G N 3.514 112.380 108.800 0.110 0.000 2.350 144 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.298 144 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.298 144 G C -0.710 174.248 174.900 0.096 0.000 1.037 144 G CA 1.018 46.148 45.100 0.050 0.000 1.074 144 G HN 0.634 nan 8.290 nan 0.000 0.511 145 Y N -2.004 118.327 120.300 0.051 0.000 2.602 145 Y HA 0.894 5.442 4.550 -0.003 0.000 0.330 145 Y C -0.356 175.702 175.900 0.262 0.000 1.114 145 Y CA -3.088 55.010 58.100 -0.004 0.000 1.182 145 Y CB 1.472 39.733 38.460 -0.332 0.000 1.305 145 Y HN 0.492 nan 8.280 nan 0.000 0.502 146 F N 2.634 122.761 119.950 0.294 0.000 2.654 146 F HA 0.592 5.117 4.527 -0.002 0.000 0.314 146 F C -3.141 172.937 175.800 0.462 0.000 1.116 146 F CA -1.954 56.265 58.000 0.364 0.000 1.017 146 F CB 2.233 41.343 39.000 0.184 0.000 1.285 146 F HN 0.463 nan 8.300 nan 0.000 0.448 147 P HA 0.277 nan 4.420 nan 0.000 0.314 147 P C -1.013 176.252 177.300 -0.059 0.000 1.306 147 P CA -0.302 62.291 63.100 -0.846 0.000 0.782 147 P CB 1.399 32.438 31.700 -1.102 0.000 1.337 148 E N 0.194 120.222 120.200 -0.286 0.000 2.392 148 E HA 0.240 4.589 4.350 -0.002 0.000 0.259 148 E C -1.682 174.863 176.600 -0.093 0.000 1.108 148 E CA -0.839 55.458 56.400 -0.173 0.000 0.916 148 E CB -0.030 29.397 29.700 -0.455 0.000 0.989 148 E HN 0.450 nan 8.360 nan 0.000 0.432 149 P HA 0.402 nan 4.420 nan 0.000 0.309 149 P C -1.035 176.262 177.300 -0.006 0.000 1.302 149 P CA -0.561 62.531 63.100 -0.015 0.000 0.835 149 P CB 1.310 32.980 31.700 -0.049 0.000 1.324 150 V N -3.938 115.913 119.914 -0.106 0.000 2.962 150 V HA 0.832 4.950 4.120 -0.002 0.000 0.313 150 V C -0.446 175.570 176.094 -0.130 0.000 1.099 150 V CA -0.776 61.408 62.300 -0.193 0.000 0.971 150 V CB 1.176 32.709 31.823 -0.483 0.000 1.028 150 V HN 0.784 nan 8.190 nan 0.000 0.430 151 T N -0.148 114.333 114.554 -0.122 0.000 2.807 151 T HA 0.819 5.168 4.350 -0.002 0.000 0.279 151 T C -0.674 173.950 174.700 -0.126 0.000 0.993 151 T CA -0.685 61.356 62.100 -0.098 0.000 0.970 151 T CB 1.432 70.253 68.868 -0.079 0.000 0.950 151 T HN 0.893 nan 8.240 nan 0.000 0.441 152 V N 3.552 123.395 119.914 -0.118 0.000 2.540 152 V HA 0.809 4.928 4.120 -0.002 0.000 0.302 152 V C 0.380 176.372 176.094 -0.170 0.000 1.035 152 V CA -0.673 61.517 62.300 -0.183 0.000 0.873 152 V CB 1.766 33.489 31.823 -0.166 0.000 0.992 152 V HN 1.288 nan 8.190 nan 0.000 0.428 153 T N 0.016 114.417 114.554 -0.255 0.000 2.901 153 T HA 0.721 5.070 4.350 -0.002 0.000 0.293 153 T C -1.472 173.045 174.700 -0.305 0.000 1.084 153 T CA -0.741 61.266 62.100 -0.155 0.000 1.008 153 T CB 1.850 70.675 68.868 -0.071 0.000 1.170 153 T HN 0.459 nan 8.240 nan 0.000 0.509 154 W N 0.853 122.138 121.300 -0.024 0.000 2.587 154 W HA 0.544 5.201 4.660 -0.004 0.000 0.324 154 W C -0.033 176.480 176.519 -0.010 0.000 1.040 154 W CA -0.356 56.978 57.345 -0.018 0.000 1.222 154 W CB 1.084 30.529 29.460 -0.027 0.000 1.381 154 W HN 0.825 nan 8.180 nan 0.000 0.483 155 N N 1.888 120.710 118.700 0.204 0.000 2.714 155 N HA -0.245 4.493 4.740 -0.002 0.000 0.252 155 N C 0.242 175.796 175.510 0.073 0.000 1.014 155 N CA 1.650 54.776 53.050 0.128 0.000 0.735 155 N CB -1.612 36.960 38.487 0.141 0.000 0.924 155 N HN 0.509 nan 8.380 nan 0.000 0.540 156 S N -2.998 112.722 115.700 0.034 0.000 3.473 156 S HA -0.163 4.306 4.470 -0.002 0.000 0.339 156 S C 1.444 176.056 174.600 0.019 0.000 1.148 156 S CA 1.833 60.038 58.200 0.008 0.000 0.969 156 S CB -1.488 61.716 63.200 0.006 0.000 0.936 156 S HN 1.586 nan 8.310 nan 0.000 0.530 157 G N -0.460 108.367 108.800 0.045 0.000 2.232 157 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.226 157 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.226 157 G C 0.999 175.929 174.900 0.050 0.000 0.996 157 G CA 0.793 45.919 45.100 0.044 0.000 0.626 157 G HN 1.569 nan 8.290 nan 0.000 0.509 158 S N -0.147 115.585 115.700 0.053 0.000 2.400 158 S HA 0.180 4.649 4.470 -0.002 0.000 0.232 158 S C 1.132 175.760 174.600 0.047 0.000 1.025 158 S CA 1.053 59.280 58.200 0.044 0.000 0.993 158 S CB -0.081 63.146 63.200 0.046 0.000 0.808 158 S HN 0.621 nan 8.310 nan 0.000 0.478 159 L N 2.282 123.551 121.223 0.078 0.000 2.255 159 L HA 0.410 4.749 4.340 -0.002 0.000 0.289 159 L C 0.756 177.661 176.870 0.057 0.000 1.046 159 L CA -0.181 54.693 54.840 0.057 0.000 0.816 159 L CB 1.558 43.663 42.059 0.076 0.000 1.197 159 L HN 0.421 nan 8.230 nan 0.000 0.427 160 S N -1.617 114.085 115.700 0.003 0.000 2.918 160 S HA -0.068 4.401 4.470 -0.002 0.000 0.264 160 S C 1.666 176.225 174.600 -0.068 0.000 1.078 160 S CA 0.311 58.505 58.200 -0.010 0.000 0.918 160 S CB 0.114 63.314 63.200 -0.001 0.000 0.882 160 S HN 0.553 nan 8.310 nan 0.000 0.466 161 S N 2.289 117.945 115.700 -0.072 0.000 2.400 161 S HA 0.091 4.560 4.470 -0.002 0.000 0.232 161 S C 1.676 176.183 174.600 -0.154 0.000 1.025 161 S CA 1.163 59.305 58.200 -0.096 0.000 0.993 161 S CB -1.126 62.034 63.200 -0.066 0.000 0.808 161 S HN 0.754 nan 8.310 nan 0.000 0.478 162 G N 0.931 109.631 108.800 -0.168 0.000 3.609 162 G HA2 0.494 4.453 3.960 -0.002 0.000 0.280 162 G HA3 0.494 4.453 3.960 -0.002 0.000 0.280 162 G C -0.192 174.521 174.900 -0.311 0.000 1.155 162 G CA -0.337 44.633 45.100 -0.217 0.000 0.876 162 G HN 0.374 nan 8.290 nan 0.000 0.535 163 V N 1.262 120.979 119.914 -0.328 0.000 2.481 163 V HA 0.413 4.532 4.120 -0.002 0.000 0.286 163 V C -0.561 175.266 176.094 -0.444 0.000 1.042 163 V CA -0.787 61.335 62.300 -0.296 0.000 0.928 163 V CB 1.452 33.228 31.823 -0.079 0.000 0.986 163 V HN 0.321 nan 8.190 nan 0.000 0.462 164 H N 2.045 121.049 119.070 -0.110 0.000 2.906 164 H HA 0.391 4.946 4.556 -0.002 0.000 0.324 164 H C -0.626 174.511 175.328 -0.317 0.000 0.973 164 H CA -0.340 55.537 56.048 -0.285 0.000 1.321 164 H CB 1.961 31.516 29.762 -0.346 0.000 1.535 164 H HN 0.550 nan 8.280 nan 0.000 0.518 165 T N 5.060 119.493 114.554 -0.201 0.000 2.770 165 T HA 0.334 4.682 4.350 -0.002 0.000 0.283 165 T C 0.171 174.746 174.700 -0.208 0.000 0.988 165 T CA -0.467 61.595 62.100 -0.063 0.000 0.957 165 T CB 0.200 69.089 68.868 0.035 0.000 0.930 165 T HN 0.168 nan 8.240 nan 0.000 0.443 166 F N 3.477 123.499 119.950 0.120 0.000 2.371 166 F HA 0.426 4.953 4.527 -0.001 0.000 0.329 166 F C -1.709 174.143 175.800 0.088 0.000 1.107 166 F CA -2.502 55.554 58.000 0.094 0.000 1.137 166 F CB 0.112 39.162 39.000 0.083 0.000 1.214 166 F HN 0.328 nan 8.300 nan 0.000 0.536 167 P HA 0.111 nan 4.420 nan 0.000 0.266 167 P C -0.881 176.538 177.300 0.198 0.000 1.195 167 P CA -0.151 63.053 63.100 0.173 0.000 0.768 167 P CB 0.444 32.230 31.700 0.143 0.000 0.838 168 A N 2.854 125.780 122.820 0.178 0.000 2.386 168 A HA 0.395 4.713 4.320 -0.002 0.000 0.248 168 A C -0.136 177.577 177.584 0.214 0.000 1.082 168 A CA -0.097 52.069 52.037 0.215 0.000 0.789 168 A CB 0.153 19.285 19.000 0.220 0.000 1.025 168 A HN 0.382 nan 8.150 nan 0.000 0.490 169 V N 2.075 122.106 119.914 0.194 0.000 2.715 169 V HA 0.413 4.532 4.120 -0.002 0.000 0.310 169 V C -0.448 175.705 176.094 0.098 0.000 1.054 169 V CA -0.639 61.744 62.300 0.139 0.000 0.928 169 V CB 1.625 33.494 31.823 0.076 0.000 1.007 169 V HN 0.820 nan 8.190 nan 0.000 0.437 170 L N 3.822 125.056 121.223 0.018 0.000 2.289 170 L HA 0.746 5.085 4.340 -0.002 0.000 0.285 170 L C 0.067 176.858 176.870 -0.131 0.000 1.049 170 L CA 0.509 55.238 54.840 -0.185 0.000 0.804 170 L CB 1.047 42.974 42.059 -0.219 0.000 1.195 170 L HN 0.903 nan 8.230 nan 0.000 0.428 171 Q N 2.694 122.396 119.800 -0.163 0.000 2.269 171 Q HA 0.545 4.884 4.340 -0.002 0.000 0.263 171 Q C 0.151 176.078 176.000 -0.122 0.000 0.983 171 Q CA -0.041 55.699 55.803 -0.105 0.000 0.777 171 Q CB 1.026 29.727 28.738 -0.063 0.000 1.273 171 Q HN 0.750 nan 8.270 nan 0.000 0.440 172 S N 2.968 118.604 115.700 -0.107 0.000 3.628 172 S HA -0.184 4.285 4.470 -0.002 0.000 0.373 172 S C 0.379 174.889 174.600 -0.151 0.000 0.968 172 S CA 1.001 59.138 58.200 -0.106 0.000 1.215 172 S CB -1.357 61.797 63.200 -0.077 0.000 0.912 172 S HN 1.208 nan 8.310 nan 0.000 0.495 173 D N -2.458 117.824 120.400 -0.196 0.000 2.705 173 D HA -0.211 4.428 4.640 -0.002 0.000 0.187 173 D C 0.120 176.209 176.300 -0.352 0.000 1.015 173 D CA 1.821 55.656 54.000 -0.275 0.000 1.030 173 D CB -0.938 39.703 40.800 -0.265 0.000 1.100 173 D HN 0.596 nan 8.370 nan 0.000 0.439 174 L N -0.120 120.924 121.223 -0.299 0.000 2.333 174 L HA 0.509 4.848 4.340 -0.002 0.000 0.269 174 L C -0.008 176.602 176.870 -0.433 0.000 1.010 174 L CA -1.074 53.599 54.840 -0.278 0.000 0.818 174 L CB 1.055 43.038 42.059 -0.127 0.000 1.306 174 L HN -0.219 nan 8.230 nan 0.000 0.430 175 Y N -0.121 119.980 120.300 -0.331 0.000 2.320 175 Y HA 0.485 5.034 4.550 -0.002 0.000 0.324 175 Y C 0.343 175.920 175.900 -0.538 0.000 1.190 175 Y CA -0.303 57.476 58.100 -0.534 0.000 1.215 175 Y CB 1.802 39.691 38.460 -0.952 0.000 1.221 175 Y HN 0.384 nan 8.280 nan 0.000 0.486 176 T N 4.487 119.026 114.554 -0.025 0.000 2.952 176 T HA 0.643 4.992 4.350 -0.002 0.000 0.305 176 T C -1.462 173.372 174.700 0.223 0.000 1.064 176 T CA -0.694 61.483 62.100 0.129 0.000 1.008 176 T CB 1.126 70.047 68.868 0.090 0.000 1.078 176 T HN 0.478 nan 8.240 nan 0.000 0.459 177 L N 0.384 121.786 121.223 0.298 0.000 2.403 177 L HA 1.047 5.386 4.340 -0.002 0.000 0.253 177 L C -0.508 176.498 176.870 0.226 0.000 1.045 177 L CA -0.957 54.038 54.840 0.259 0.000 0.845 177 L CB 1.616 43.847 42.059 0.286 0.000 1.447 177 L HN 0.647 nan 8.230 nan 0.000 0.411 178 S N -0.557 115.298 115.700 0.258 0.000 2.599 178 S HA 0.910 5.379 4.470 -0.002 0.000 0.287 178 S C -0.685 174.164 174.600 0.415 0.000 1.105 178 S CA -0.438 57.923 58.200 0.268 0.000 0.899 178 S CB 1.478 64.783 63.200 0.174 0.000 1.100 178 S HN 1.134 nan 8.310 nan 0.000 0.482 179 S N 0.712 116.655 115.700 0.405 0.000 2.548 179 S HA 0.772 5.240 4.470 -0.002 0.000 0.276 179 S C -0.846 174.065 174.600 0.519 0.000 1.129 179 S CA -0.437 58.051 58.200 0.480 0.000 0.931 179 S CB 1.252 64.720 63.200 0.447 0.000 1.068 179 S HN 1.366 nan 8.310 nan 0.000 0.480 180 S N 2.569 118.500 115.700 0.385 0.000 2.568 180 S HA 0.878 5.347 4.470 -0.002 0.000 0.302 180 S C -0.895 173.566 174.600 -0.231 0.000 1.082 180 S CA -0.739 57.535 58.200 0.122 0.000 1.009 180 S CB 1.610 64.922 63.200 0.187 0.000 1.069 180 S HN 1.044 nan 8.310 nan 0.000 0.500 181 V N 1.330 120.876 119.914 -0.613 0.000 2.841 181 V HA 0.731 4.849 4.120 -0.002 0.000 0.310 181 V C -1.119 174.685 176.094 -0.483 0.000 1.090 181 V CA -0.144 61.698 62.300 -0.763 0.000 0.930 181 V CB 2.317 33.233 31.823 -1.512 0.000 1.014 181 V HN 1.143 nan 8.190 nan 0.000 0.425 182 T N 5.931 120.297 114.554 -0.314 0.000 2.792 182 T HA 0.720 5.069 4.350 -0.002 0.000 0.280 182 T C -0.561 174.036 174.700 -0.172 0.000 0.990 182 T CA -0.281 61.697 62.100 -0.204 0.000 0.960 182 T CB 1.324 70.127 68.868 -0.107 0.000 0.939 182 T HN 1.128 nan 8.240 nan 0.000 0.439 183 V N 1.407 121.238 119.914 -0.138 0.000 3.160 183 V HA 0.813 4.932 4.120 -0.002 0.000 0.310 183 V C -3.159 172.925 176.094 -0.017 0.000 1.181 183 V CA -3.429 58.827 62.300 -0.073 0.000 1.047 183 V CB 1.744 33.532 31.823 -0.058 0.000 1.068 183 V HN 0.460 nan 8.190 nan 0.000 0.441 184 P HA 0.192 nan 4.420 nan 0.000 0.268 184 P C 0.954 178.296 177.300 0.070 0.000 1.205 184 P CA 0.491 63.610 63.100 0.031 0.000 0.771 184 P CB 0.910 32.626 31.700 0.027 0.000 0.858 185 S N 1.032 116.775 115.700 0.072 0.000 2.442 185 S HA -0.160 4.309 4.470 -0.002 0.000 0.236 185 S C 1.708 176.365 174.600 0.094 0.000 1.007 185 S CA 1.403 59.669 58.200 0.110 0.000 0.965 185 S CB -1.275 61.976 63.200 0.084 0.000 0.773 185 S HN 0.517 nan 8.310 nan 0.000 0.504 186 S N 1.593 117.330 115.700 0.061 0.000 2.515 186 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 186 S C 1.787 176.416 174.600 0.049 0.000 0.987 186 S CA 1.001 59.226 58.200 0.042 0.000 0.936 186 S CB -0.936 62.280 63.200 0.028 0.000 0.766 186 S HN 0.823 nan 8.310 nan 0.000 0.528 187 T N -3.958 110.646 114.554 0.083 0.000 3.015 187 T HA 0.221 4.570 4.350 -0.002 0.000 0.250 187 T C -0.120 174.677 174.700 0.162 0.000 1.057 187 T CA -0.498 61.660 62.100 0.096 0.000 1.066 187 T CB -0.282 68.641 68.868 0.090 0.000 0.959 187 T HN 0.554 nan 8.240 nan 0.000 0.488 188 W N 2.669 123.968 121.300 -0.003 0.000 2.785 188 W HA 0.554 5.211 4.660 -0.005 0.000 0.333 188 W C -2.429 174.092 176.519 0.004 0.000 1.062 188 W CA -2.387 54.960 57.345 0.003 0.000 1.233 188 W CB 2.270 31.728 29.460 -0.002 0.000 1.413 188 W HN -0.214 nan 8.180 nan 0.000 0.489 189 P HA -0.061 nan 4.420 nan 0.000 0.249 189 P C 1.190 178.194 177.300 -0.494 0.000 1.229 189 P CA 1.041 63.383 63.100 -1.263 0.000 0.788 189 P CB 0.212 31.009 31.700 -1.505 0.000 1.072 190 S N -0.607 114.948 115.700 -0.241 0.000 2.402 190 S HA -0.149 4.320 4.470 -0.002 0.000 0.233 190 S C 0.736 175.292 174.600 -0.074 0.000 1.030 190 S CA 0.786 58.911 58.200 -0.126 0.000 1.003 190 S CB -0.719 62.443 63.200 -0.063 0.000 0.813 190 S HN 0.310 nan 8.310 nan 0.000 0.477 191 E N 0.390 120.573 120.200 -0.028 0.000 2.263 191 E HA 0.467 4.816 4.350 -0.002 0.000 0.264 191 E C -1.027 175.630 176.600 0.095 0.000 0.923 191 E CA -0.768 55.652 56.400 0.034 0.000 0.802 191 E CB 1.540 31.279 29.700 0.065 0.000 1.228 191 E HN 0.019 nan 8.360 nan 0.000 0.417 192 T N 1.088 115.706 114.554 0.108 0.000 2.884 192 T HA 0.265 4.614 4.350 -0.002 0.000 0.298 192 T C -0.393 174.448 174.700 0.235 0.000 0.998 192 T CA -0.335 61.865 62.100 0.167 0.000 1.124 192 T CB 0.497 69.434 68.868 0.115 0.000 0.931 192 T HN 0.080 nan 8.240 nan 0.000 0.531 193 V N 3.703 123.813 119.914 0.326 0.000 2.483 193 V HA 0.500 4.619 4.120 -0.002 0.000 0.297 193 V C -0.053 176.231 176.094 0.318 0.000 1.027 193 V CA -0.734 61.751 62.300 0.308 0.000 0.855 193 V CB 2.182 34.157 31.823 0.254 0.000 0.995 193 V HN 1.007 nan 8.190 nan 0.000 0.424 194 T N 3.406 118.137 114.554 0.294 0.000 2.861 194 T HA 0.406 4.755 4.350 -0.002 0.000 0.287 194 T C -0.273 174.445 174.700 0.030 0.000 1.003 194 T CA -0.458 61.747 62.100 0.176 0.000 0.977 194 T CB 1.265 70.185 68.868 0.087 0.000 0.996 194 T HN 0.930 nan 8.240 nan 0.000 0.448 195 c N 2.802 121.239 118.600 -0.272 0.000 2.330 195 c HA 0.742 5.311 4.570 -0.002 0.000 0.344 195 c C -0.083 173.740 174.090 -0.445 0.000 1.273 195 c CA -1.256 54.571 56.329 -0.837 0.000 1.879 195 c CB -1.144 40.572 42.510 -1.323 0.000 2.376 195 c HN 0.889 nan 8.230 nan 0.000 0.534 196 N N 1.820 120.266 118.700 -0.423 0.000 2.417 196 N HA 0.622 5.361 4.740 -0.002 0.000 0.274 196 N C -1.088 174.265 175.510 -0.261 0.000 0.987 196 N CA -0.496 52.403 53.050 -0.251 0.000 0.912 196 N CB 1.850 40.237 38.487 -0.167 0.000 1.177 196 N HN 0.633 nan 8.380 nan 0.000 0.490 197 V N 1.028 120.816 119.914 -0.210 0.000 2.495 197 V HA 0.841 4.960 4.120 -0.002 0.000 0.298 197 V C -0.353 175.656 176.094 -0.142 0.000 1.031 197 V CA -0.788 61.394 62.300 -0.197 0.000 0.871 197 V CB 1.431 33.127 31.823 -0.213 0.000 0.988 197 V HN 0.802 nan 8.190 nan 0.000 0.432 198 A N 2.873 125.617 122.820 -0.128 0.000 2.355 198 A HA 0.741 5.060 4.320 -0.002 0.000 0.317 198 A C -0.716 176.837 177.584 -0.052 0.000 1.094 198 A CA -0.483 51.505 52.037 -0.083 0.000 0.764 198 A CB 0.997 19.950 19.000 -0.077 0.000 1.230 198 A HN 1.005 nan 8.150 nan 0.000 0.448 199 H N 5.010 123.990 119.070 -0.150 0.000 2.716 199 H HA 0.253 4.808 4.556 -0.001 0.000 0.260 199 H C -2.121 173.151 175.328 -0.094 0.000 1.280 199 H CA -1.859 54.094 56.048 -0.157 0.000 1.506 199 H CB 1.649 31.310 29.762 -0.168 0.000 1.514 199 H HN 0.483 nan 8.280 nan 0.000 0.502 200 P HA -0.178 nan 4.420 nan 0.000 0.217 200 P C 1.395 178.524 177.300 -0.286 0.000 1.148 200 P CA 1.436 64.414 63.100 -0.203 0.000 0.828 200 P CB 0.220 31.835 31.700 -0.142 0.000 0.783 201 A N 0.809 123.328 122.820 -0.503 0.000 1.978 201 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 201 A C 2.218 179.634 177.584 -0.279 0.000 1.170 201 A CA 2.332 54.127 52.037 -0.404 0.000 0.636 201 A CB -1.276 17.447 19.000 -0.462 0.000 0.810 201 A HN 0.432 nan 8.150 nan 0.000 0.448 202 S N -2.174 113.335 115.700 -0.318 0.000 2.554 202 S HA 0.293 4.762 4.470 -0.002 0.000 0.226 202 S C 0.489 175.077 174.600 -0.021 0.000 0.980 202 S CA 0.667 58.849 58.200 -0.031 0.000 0.939 202 S CB -0.294 63.025 63.200 0.198 0.000 0.832 202 S HN 0.745 nan 8.310 nan 0.000 0.486 203 S N 1.088 116.743 115.700 -0.075 0.000 3.631 203 S HA -0.125 4.344 4.470 -0.002 0.000 0.366 203 S C -0.016 174.573 174.600 -0.018 0.000 0.993 203 S CA 0.953 59.124 58.200 -0.047 0.000 1.167 203 S CB -2.222 60.959 63.200 -0.032 0.000 0.909 203 S HN 0.784 nan 8.310 nan 0.000 0.478 204 T N 1.966 116.518 114.554 -0.003 0.000 2.856 204 T HA 0.591 4.940 4.350 -0.002 0.000 0.283 204 T C -0.174 174.518 174.700 -0.013 0.000 1.008 204 T CA -0.737 61.368 62.100 0.010 0.000 0.997 204 T CB 1.698 70.595 68.868 0.049 0.000 0.992 204 T HN 0.211 nan 8.240 nan 0.000 0.454 205 K N 1.819 122.203 120.400 -0.028 0.000 2.482 205 K HA 0.718 5.037 4.320 -0.002 0.000 0.251 205 K C -1.543 175.025 176.600 -0.053 0.000 0.936 205 K CA -0.824 55.435 56.287 -0.047 0.000 0.791 205 K CB 2.586 35.059 32.500 -0.044 0.000 1.213 205 K HN 0.290 nan 8.250 nan 0.000 0.428 206 V N 2.078 121.946 119.914 -0.076 0.000 2.709 206 V HA 0.330 4.449 4.120 -0.002 0.000 0.308 206 V C -1.139 174.898 176.094 -0.096 0.000 1.062 206 V CA -0.956 61.296 62.300 -0.080 0.000 0.901 206 V CB 2.186 33.952 31.823 -0.096 0.000 1.003 206 V HN 0.716 nan 8.190 nan 0.000 0.425 207 D N 3.728 124.085 120.400 -0.073 0.000 2.391 207 D HA 0.495 5.134 4.640 -0.002 0.000 0.245 207 D C -0.619 175.651 176.300 -0.051 0.000 1.069 207 D CA -0.511 53.446 54.000 -0.072 0.000 0.831 207 D CB 2.254 43.027 40.800 -0.044 0.000 1.204 207 D HN 0.270 nan 8.370 nan 0.000 0.503 208 K N 1.172 121.536 120.400 -0.060 0.000 2.502 208 K HA 0.201 4.519 4.320 -0.002 0.000 0.254 208 K C -0.313 176.310 176.600 0.038 0.000 0.947 208 K CA -0.717 55.563 56.287 -0.011 0.000 0.834 208 K CB 2.558 35.044 32.500 -0.023 0.000 1.112 208 K HN 0.099 nan 8.250 nan 0.000 0.427 209 K N 4.064 124.512 120.400 0.079 0.000 2.270 209 K HA 0.253 4.572 4.320 -0.002 0.000 0.276 209 K C 0.212 176.929 176.600 0.195 0.000 1.023 209 K CA -0.486 55.885 56.287 0.140 0.000 0.955 209 K CB 0.219 32.796 32.500 0.129 0.000 0.975 209 K HN 0.444 nan 8.250 nan 0.000 0.471 210 I N 4.989 125.729 120.570 0.285 0.000 2.322 210 I HA 0.258 4.427 4.170 -0.002 0.000 0.292 210 I C 0.001 176.418 176.117 0.499 0.000 1.060 210 I CA -0.476 61.021 61.300 0.329 0.000 1.309 210 I CB 0.571 38.714 38.000 0.238 0.000 1.415 210 I HN 0.344 nan 8.210 nan 0.000 0.492 211 V N 8.910 129.049 119.914 0.375 0.000 2.581 211 V HA 0.399 4.518 4.120 -0.002 0.000 0.303 211 V C -2.031 174.271 176.094 0.346 0.000 1.041 211 V CA -1.778 60.711 62.300 0.315 0.000 0.907 211 V CB 2.055 33.976 31.823 0.163 0.000 0.994 211 V HN 0.582 nan 8.190 nan 0.000 0.442 212 P HA 0.145 nan 4.420 nan 0.000 0.265 212 P C -0.380 177.005 177.300 0.143 0.000 1.187 212 P CA -0.056 63.161 63.100 0.195 0.000 0.766 212 P CB 0.341 31.988 31.700 -0.088 0.000 0.820 213 R N 1.392 121.983 120.500 0.152 0.000 2.449 213 R HA 0.148 4.486 4.340 -0.002 0.000 0.296 213 R C 1.297 177.634 176.300 0.061 0.000 1.047 213 R CA 0.579 56.738 56.100 0.099 0.000 1.018 213 R CB -0.188 30.167 30.300 0.092 0.000 0.962 213 R HN 0.566 nan 8.270 nan 0.000 0.428 214 D N 2.767 123.195 120.400 0.046 0.000 2.420 214 D HA -0.009 4.630 4.640 -0.002 0.000 0.233 214 D C 1.058 177.372 176.300 0.023 0.000 1.017 214 D CA 1.088 55.105 54.000 0.029 0.000 0.951 214 D CB -0.635 nan 40.800 nan 0.000 0.877 214 D HN 0.764 nan 8.370 nan 0.000 0.528 215 C N 0.000 119.317 119.300 0.029 0.000 2.653 215 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 215 C CA 0.000 59.032 59.018 0.023 0.000 1.963 215 C CB 0.000 27.756 27.740 0.027 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568