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 3fkb_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.048 176.094 -0.077 0.000 1.182 6 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 6 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 7 N N 0.685 119.287 118.700 -0.162 0.000 2.521 7 N HA 0.094 4.796 4.740 -0.064 0.000 0.188 7 N C 0.618 176.052 175.510 -0.127 0.000 1.146 7 N CA 0.248 53.137 53.050 -0.268 0.000 0.893 7 N CB 0.113 38.197 38.487 -0.671 0.000 0.975 7 N HN 0.440 nan 8.380 nan 0.000 0.451 8 K N 0.918 121.275 120.400 -0.073 0.000 2.397 8 K HA 0.063 4.345 4.320 -0.064 0.000 0.202 8 K C 0.024 176.612 176.600 -0.019 0.000 1.022 8 K CA -0.079 56.188 56.287 -0.034 0.000 1.141 8 K CB 0.414 32.893 32.500 -0.034 0.000 0.857 8 K HN 0.268 nan 8.250 nan 0.000 0.514 9 E N 1.782 121.972 120.200 -0.017 0.000 2.437 9 E HA -0.010 4.302 4.350 -0.064 0.000 0.263 9 E C -0.584 175.995 176.600 -0.034 0.000 1.030 9 E CA 0.385 56.772 56.400 -0.021 0.000 0.934 9 E CB 0.620 30.309 29.700 -0.017 0.000 0.943 9 E HN 0.062 nan 8.360 nan 0.000 0.444 10 R N 1.560 122.035 120.500 -0.043 0.000 2.795 10 R HA 0.442 4.744 4.340 -0.064 0.000 0.275 10 R C -1.000 175.264 176.300 -0.059 0.000 0.981 10 R CA -0.764 55.301 56.100 -0.059 0.000 0.917 10 R CB 2.389 32.658 30.300 -0.052 0.000 1.202 10 R HN 0.482 nan 8.270 nan 0.000 0.469 11 T N 0.898 115.405 114.554 -0.078 0.000 2.903 11 T HA 0.507 4.819 4.350 -0.064 0.000 0.299 11 T C -1.773 172.913 174.700 -0.023 0.000 1.093 11 T CA -0.552 61.517 62.100 -0.052 0.000 1.002 11 T CB 0.988 69.783 68.868 -0.122 0.000 1.127 11 T HN 0.358 nan 8.240 nan 0.000 0.488 12 F N 4.498 124.384 119.950 -0.106 0.000 2.420 12 F HA 0.772 5.258 4.527 -0.068 0.000 0.342 12 F C -1.496 174.218 175.800 -0.143 0.000 1.113 12 F CA -0.940 56.983 58.000 -0.129 0.000 1.059 12 F CB 0.657 39.598 39.000 -0.099 0.000 1.128 12 F HN 0.398 nan 8.300 nan 0.000 0.475 13 L N 6.024 126.581 121.223 -1.111 0.000 2.386 13 L HA 0.780 5.082 4.340 -0.064 0.000 0.271 13 L C -0.832 175.333 176.870 -1.176 0.000 0.993 13 L CA -1.105 53.222 54.840 -0.855 0.000 0.819 13 L CB 1.971 43.751 42.059 -0.466 0.000 1.294 13 L HN 0.773 nan 8.230 nan 0.000 0.414 14 A N 3.065 125.414 122.820 -0.784 0.000 2.311 14 A HA 0.675 4.957 4.320 -0.064 0.000 0.306 14 A C -0.663 176.793 177.584 -0.212 0.000 1.189 14 A CA -0.488 51.205 52.037 -0.573 0.000 0.791 14 A CB 1.326 20.012 19.000 -0.523 0.000 1.172 14 A HN 0.384 nan 8.150 nan 0.000 0.481 15 V N 4.555 124.386 119.914 -0.138 0.000 2.405 15 V HA 0.091 4.173 4.120 -0.064 0.000 0.264 15 V C 0.646 176.741 176.094 0.000 0.000 1.048 15 V CA -0.053 62.230 62.300 -0.028 0.000 0.966 15 V CB 0.193 32.010 31.823 -0.009 0.000 1.015 15 V HN 0.899 nan 8.190 nan 0.000 0.477 16 K N 5.756 126.193 120.400 0.062 0.000 2.149 16 K HA 0.187 4.469 4.320 -0.064 0.000 0.245 16 K C -1.461 175.171 176.600 0.054 0.000 1.024 16 K CA -1.290 55.056 56.287 0.097 0.000 0.899 16 K CB 0.229 32.879 32.500 0.250 0.000 1.038 16 K HN 0.244 nan 8.250 nan 0.000 0.496 17 P HA -0.266 nan 4.420 nan 0.000 0.217 17 P C 0.564 177.892 177.300 0.047 0.000 1.151 17 P CA 1.611 64.628 63.100 -0.139 0.000 0.849 17 P CB 0.054 31.447 31.700 -0.513 0.000 0.787 18 D N -1.334 119.228 120.400 0.269 0.000 2.117 18 D HA -0.090 4.512 4.640 -0.064 0.000 0.198 18 D C 2.231 178.606 176.300 0.125 0.000 0.982 18 D CA 1.687 55.848 54.000 0.269 0.000 0.828 18 D CB -1.538 39.465 40.800 0.338 0.000 0.967 18 D HN 0.151 nan 8.370 nan 0.000 0.464 19 G N 0.950 109.815 108.800 0.109 0.000 2.418 19 G HA2 -0.174 3.748 3.960 -0.064 0.000 0.217 19 G HA3 -0.174 3.748 3.960 -0.064 0.000 0.217 19 G C 1.919 176.822 174.900 0.006 0.000 1.158 19 G CA 1.174 46.299 45.100 0.042 0.000 0.771 19 G HN 0.298 nan 8.290 nan 0.000 0.545 20 V N 1.455 121.378 119.914 0.015 0.000 2.307 20 V HA -0.066 4.016 4.120 -0.064 0.000 0.245 20 V C 3.298 179.390 176.094 -0.003 0.000 1.045 20 V CA 1.883 64.182 62.300 -0.002 0.000 1.024 20 V CB -0.795 31.025 31.823 -0.004 0.000 0.651 20 V HN 0.450 nan 8.190 nan 0.000 0.449 21 A N -0.028 122.799 122.820 0.012 0.000 2.019 21 A HA -0.174 4.108 4.320 -0.064 0.000 0.219 21 A C 2.229 179.817 177.584 0.006 0.000 1.164 21 A CA 1.395 53.440 52.037 0.014 0.000 0.644 21 A CB -0.425 18.597 19.000 0.036 0.000 0.805 21 A HN 0.543 nan 8.150 nan 0.000 0.449 22 R N -1.105 119.394 120.500 -0.002 0.000 2.334 22 R HA 0.230 4.531 4.340 -0.064 0.000 0.220 22 R C 0.954 177.215 176.300 -0.064 0.000 0.917 22 R CA 0.409 56.493 56.100 -0.026 0.000 1.073 22 R CB -0.109 30.175 30.300 -0.026 0.000 1.056 22 R HN 0.596 nan 8.270 nan 0.000 0.506 23 G N 1.560 110.327 108.800 -0.054 0.000 2.295 23 G HA2 -0.249 3.673 3.960 -0.064 0.000 0.287 23 G HA3 -0.249 3.673 3.960 -0.064 0.000 0.287 23 G C 0.316 175.148 174.900 -0.114 0.000 1.055 23 G CA -0.034 45.026 45.100 -0.066 0.000 0.922 23 G HN 0.342 nan 8.290 nan 0.000 0.503 24 L N -0.570 120.572 121.223 -0.135 0.000 2.728 24 L HA 0.160 4.461 4.340 -0.064 0.000 0.238 24 L C 2.458 179.267 176.870 -0.102 0.000 1.143 24 L CA -0.221 54.495 54.840 -0.206 0.000 0.937 24 L CB 0.345 42.216 42.059 -0.314 0.000 1.225 24 L HN 0.215 nan 8.230 nan 0.000 0.507 25 V N 0.700 120.586 119.914 -0.048 0.000 2.255 25 V HA -0.228 3.854 4.120 -0.064 0.000 0.247 25 V C 2.610 178.716 176.094 0.020 0.000 1.051 25 V CA 2.392 64.691 62.300 -0.002 0.000 1.018 25 V CB -1.057 30.769 31.823 0.005 0.000 0.641 25 V HN 0.589 nan 8.190 nan 0.000 0.445 26 G N -0.280 108.523 108.800 0.005 0.000 2.418 26 G HA2 -0.321 3.601 3.960 -0.064 0.000 0.217 26 G HA3 -0.321 3.601 3.960 -0.064 0.000 0.217 26 G C 1.483 176.399 174.900 0.026 0.000 1.158 26 G CA 1.100 46.214 45.100 0.023 0.000 0.771 26 G HN 0.567 nan 8.290 nan 0.000 0.545 27 E N 0.811 121.005 120.200 -0.010 0.000 2.058 27 E HA -0.143 4.169 4.350 -0.064 0.000 0.194 27 E C 2.371 178.993 176.600 0.037 0.000 0.997 27 E CA 1.199 57.599 56.400 -0.000 0.000 0.801 27 E CB -0.451 29.201 29.700 -0.081 0.000 0.746 27 E HN 0.513 nan 8.360 nan 0.000 0.450 28 I N 0.147 120.746 120.570 0.049 0.000 2.202 28 I HA -0.235 3.897 4.170 -0.064 0.000 0.242 28 I C 2.441 178.669 176.117 0.186 0.000 1.091 28 I CA 1.110 62.477 61.300 0.111 0.000 1.368 28 I CB -0.287 37.800 38.000 0.146 0.000 1.058 28 I HN 0.175 nan 8.210 nan 0.000 0.410 29 I N 0.854 121.548 120.570 0.208 0.000 2.208 29 I HA -0.316 3.815 4.170 -0.064 0.000 0.245 29 I C 2.786 179.034 176.117 0.219 0.000 1.097 29 I CA 1.395 62.877 61.300 0.304 0.000 1.363 29 I CB -0.465 37.678 38.000 0.238 0.000 1.051 29 I HN 0.211 nan 8.210 nan 0.000 0.413 30 A N 0.793 123.680 122.820 0.112 0.000 1.933 30 A HA -0.202 4.079 4.320 -0.064 0.000 0.218 30 A C 2.380 179.957 177.584 -0.012 0.000 1.175 30 A CA 1.396 53.466 52.037 0.057 0.000 0.628 30 A CB -0.535 18.486 19.000 0.034 0.000 0.814 30 A HN 0.329 nan 8.150 nan 0.000 0.444 31 R N -1.889 118.564 120.500 -0.078 0.000 2.081 31 R HA -0.156 4.145 4.340 -0.064 0.000 0.235 31 R C 1.921 178.016 176.300 -0.341 0.000 1.131 31 R CA 1.806 57.767 56.100 -0.232 0.000 0.960 31 R CB -0.468 29.625 30.300 -0.345 0.000 0.856 31 R HN 0.669 nan 8.270 nan 0.000 0.436 32 Y N 0.876 121.073 120.300 -0.173 0.000 2.314 32 Y HA -0.079 4.433 4.550 -0.065 0.000 0.293 32 Y C 2.146 177.905 175.900 -0.235 0.000 1.129 32 Y CA 0.918 58.803 58.100 -0.359 0.000 1.201 32 Y CB -0.078 37.737 38.460 -1.075 0.000 0.999 32 Y HN 0.107 nan 8.280 nan 0.000 0.541 33 E N 0.233 120.465 120.200 0.054 0.000 2.072 33 E HA -0.184 4.128 4.350 -0.064 0.000 0.191 33 E C 1.948 178.544 176.600 -0.006 0.000 0.985 33 E CA 1.111 57.576 56.400 0.109 0.000 0.801 33 E CB -0.105 29.679 29.700 0.139 0.000 0.750 33 E HN 0.424 nan 8.360 nan 0.000 0.452 34 K N 0.794 121.162 120.400 -0.053 0.000 2.147 34 K HA -0.168 4.114 4.320 -0.064 0.000 0.205 34 K C 2.081 178.587 176.600 -0.156 0.000 1.049 34 K CA 0.984 57.217 56.287 -0.090 0.000 0.936 34 K CB -0.025 32.422 32.500 -0.089 0.000 0.722 34 K HN -0.145 nan 8.250 nan 0.000 0.446 35 K N -0.107 120.162 120.400 -0.218 0.000 2.211 35 K HA -0.108 4.174 4.320 -0.064 0.000 0.203 35 K C 1.058 177.370 176.600 -0.480 0.000 1.050 35 K CA 1.622 57.693 56.287 -0.359 0.000 0.945 35 K CB 0.102 32.345 32.500 -0.428 0.000 0.732 35 K HN 0.290 nan 8.250 nan 0.000 0.451 36 G N -1.816 106.776 108.800 -0.347 0.000 2.211 36 G HA2 -0.173 3.749 3.960 -0.064 0.000 0.201 36 G HA3 -0.173 3.749 3.960 -0.064 0.000 0.201 36 G C -0.173 174.641 174.900 -0.142 0.000 0.997 36 G CA -0.145 44.783 45.100 -0.285 0.000 0.652 36 G HN 0.114 nan 8.290 nan 0.000 0.500 37 F N 1.039 121.029 119.950 0.068 0.000 2.459 37 F HA 0.563 5.045 4.527 -0.076 0.000 0.346 37 F C 0.976 176.976 175.800 0.333 0.000 1.128 37 F CA -0.892 57.214 58.000 0.176 0.000 1.268 37 F CB 1.276 40.328 39.000 0.087 0.000 1.161 37 F HN -0.043 nan 8.300 nan 0.000 0.583 38 V N 4.493 124.738 119.914 0.552 0.000 2.427 38 V HA 0.217 4.299 4.120 -0.064 0.000 0.286 38 V C -0.291 175.920 176.094 0.194 0.000 1.034 38 V CA -0.929 61.580 62.300 0.348 0.000 0.893 38 V CB 1.546 33.488 31.823 0.199 0.000 0.982 38 V HN 0.500 nan 8.190 nan 0.000 0.452 39 L N 6.624 127.823 121.223 -0.039 0.000 2.369 39 L HA 0.252 4.554 4.340 -0.064 0.000 0.279 39 L C 0.843 177.532 176.870 -0.301 0.000 1.108 39 L CA 0.623 55.144 54.840 -0.531 0.000 0.852 39 L CB 1.201 43.004 42.059 -0.427 0.000 1.169 39 L HN 0.628 nan 8.230 nan 0.000 0.452 40 V N 1.852 121.557 119.914 -0.349 0.000 3.605 40 V HA 0.663 4.745 4.120 -0.064 0.000 0.284 40 V C 0.611 176.528 176.094 -0.296 0.000 1.386 40 V CA 0.475 62.633 62.300 -0.237 0.000 1.053 40 V CB -0.134 31.583 31.823 -0.176 0.000 0.857 40 V HN 0.786 nan 8.190 nan 0.000 0.436 41 G N 0.533 109.077 108.800 -0.427 0.000 2.766 41 G HA2 0.658 4.580 3.960 -0.064 0.000 0.297 41 G HA3 0.658 4.580 3.960 -0.064 0.000 0.297 41 G C -2.147 172.578 174.900 -0.291 0.000 1.431 41 G CA -0.531 44.268 45.100 -0.501 0.000 1.042 41 G HN 0.461 nan 8.290 nan 0.000 0.542 42 L N 1.423 122.700 121.223 0.090 0.000 2.565 42 L HA 0.876 5.177 4.340 -0.064 0.000 0.261 42 L C -1.084 175.927 176.870 0.235 0.000 0.932 42 L CA -0.606 54.327 54.840 0.154 0.000 0.878 42 L CB 2.021 44.077 42.059 -0.005 0.000 1.333 42 L HN 0.916 nan 8.230 nan 0.000 0.409 43 K N 3.188 123.705 120.400 0.195 0.000 2.622 43 K HA 0.416 4.698 4.320 -0.064 0.000 0.273 43 K C -2.040 174.591 176.600 0.053 0.000 0.957 43 K CA -0.927 55.416 56.287 0.094 0.000 0.861 43 K CB 1.419 33.950 32.500 0.052 0.000 1.405 43 K HN 0.634 nan 8.250 nan 0.000 0.406 44 Q N 3.160 122.977 119.800 0.030 0.000 2.245 44 Q HA 0.715 5.017 4.340 -0.064 0.000 0.256 44 Q C -1.130 174.877 176.000 0.013 0.000 0.942 44 Q CA -0.869 54.948 55.803 0.023 0.000 0.896 44 Q CB 1.225 29.972 28.738 0.015 0.000 1.272 44 Q HN 0.682 nan 8.270 nan 0.000 0.442 45 L N -0.397 120.840 121.223 0.023 0.000 2.720 45 L HA 0.695 4.997 4.340 -0.064 0.000 0.261 45 L C -1.583 175.293 176.870 0.011 0.000 1.046 45 L CA -1.230 53.614 54.840 0.006 0.000 0.886 45 L CB 1.655 43.710 42.059 -0.008 0.000 1.493 45 L HN 0.331 nan 8.230 nan 0.000 0.407 46 V N 1.388 121.290 119.914 -0.020 0.000 2.294 46 V HA 0.414 4.495 4.120 -0.064 0.000 0.272 46 V C -2.057 174.003 176.094 -0.057 0.000 1.027 46 V CA -1.314 60.968 62.300 -0.031 0.000 0.823 46 V CB 0.698 32.497 31.823 -0.040 0.000 1.030 46 V HN 0.658 nan 8.190 nan 0.000 0.457 47 P HA 0.105 nan 4.420 nan 0.000 0.265 47 P C 0.370 177.584 177.300 -0.143 0.000 1.187 47 P CA 0.295 63.301 63.100 -0.155 0.000 0.766 47 P CB 0.287 31.910 31.700 -0.129 0.000 0.820 48 T N -0.760 113.684 114.554 -0.184 0.000 2.874 48 T HA 0.213 4.525 4.350 -0.064 0.000 0.281 48 T C 1.172 175.800 174.700 -0.119 0.000 0.994 48 T CA -0.736 61.285 62.100 -0.132 0.000 1.015 48 T CB 1.100 69.888 68.868 -0.133 0.000 1.028 48 T HN 0.320 nan 8.240 nan 0.000 0.523 49 K N 0.238 120.594 120.400 -0.074 0.000 2.103 49 K HA -0.179 4.102 4.320 -0.064 0.000 0.207 49 K C 1.376 177.950 176.600 -0.044 0.000 1.048 49 K CA 1.769 58.028 56.287 -0.047 0.000 0.930 49 K CB -0.288 32.197 32.500 -0.024 0.000 0.716 49 K HN 0.605 nan 8.250 nan 0.000 0.444 50 D N 0.831 121.194 120.400 -0.061 0.000 2.097 50 D HA -0.177 4.424 4.640 -0.064 0.000 0.195 50 D C 1.819 178.058 176.300 -0.102 0.000 0.989 50 D CA 0.843 54.809 54.000 -0.058 0.000 0.827 50 D CB -0.231 40.528 40.800 -0.069 0.000 0.966 50 D HN 0.157 nan 8.370 nan 0.000 0.456 51 L N 0.880 121.982 121.223 -0.201 0.000 2.017 51 L HA -0.078 4.223 4.340 -0.064 0.000 0.208 51 L C 2.077 178.778 176.870 -0.282 0.000 1.073 51 L CA 1.981 56.606 54.840 -0.359 0.000 0.745 51 L CB -0.929 40.770 42.059 -0.600 0.000 0.894 51 L HN -0.010 nan 8.230 nan 0.000 0.432 52 A N -0.642 122.072 122.820 -0.177 0.000 1.908 52 A HA -0.233 4.048 4.320 -0.064 0.000 0.218 52 A C 2.143 179.810 177.584 0.138 0.000 1.181 52 A CA 1.919 53.953 52.037 -0.005 0.000 0.627 52 A CB -0.701 18.322 19.000 0.039 0.000 0.818 52 A HN 0.654 nan 8.150 nan 0.000 0.445 53 E N -0.140 120.132 120.200 0.120 0.000 2.150 53 E HA -0.093 4.219 4.350 -0.064 0.000 0.193 53 E C 2.181 178.965 176.600 0.307 0.000 0.985 53 E CA 1.167 57.750 56.400 0.306 0.000 0.814 53 E CB -0.143 29.737 29.700 0.300 0.000 0.752 53 E HN 0.583 nan 8.360 nan 0.000 0.466 54 S N 0.136 115.915 115.700 0.132 0.000 2.387 54 S HA -0.135 4.296 4.470 -0.064 0.000 0.226 54 S C 1.768 176.433 174.600 0.108 0.000 1.026 54 S CA 0.925 59.173 58.200 0.081 0.000 0.972 54 S CB -0.216 62.973 63.200 -0.018 0.000 0.814 54 S HN 0.354 nan 8.310 nan 0.000 0.477 55 H N 0.368 119.427 119.070 -0.018 0.000 2.321 55 H HA -0.058 4.460 4.556 -0.063 0.000 0.300 55 H C 0.614 175.940 175.328 -0.002 0.000 1.087 55 H CA 1.660 57.686 56.048 -0.037 0.000 1.319 55 H CB -0.174 29.531 29.762 -0.095 0.000 1.379 55 H HN 0.389 nan 8.280 nan 0.000 0.501 56 Y N -0.104 120.370 120.300 0.290 0.000 2.583 56 Y HA 0.391 4.904 4.550 -0.061 0.000 0.294 56 Y C 1.973 178.101 175.900 0.380 0.000 1.170 56 Y CA 0.179 58.480 58.100 0.335 0.000 1.265 56 Y CB -0.528 38.217 38.460 0.473 0.000 1.119 56 Y HN 0.355 nan 8.280 nan 0.000 0.522 57 A N 0.740 123.749 122.820 0.315 0.000 1.958 57 A HA -0.309 3.973 4.320 -0.064 0.000 0.221 57 A C 2.220 179.800 177.584 -0.007 0.000 1.178 57 A CA 2.202 54.320 52.037 0.136 0.000 0.642 57 A CB -0.497 18.538 19.000 0.058 0.000 0.816 57 A HN 0.674 nan 8.150 nan 0.000 0.453 58 E N -1.395 118.776 120.200 -0.047 0.000 2.265 58 E HA -0.223 4.088 4.350 -0.064 0.000 0.196 58 E C 0.844 177.322 176.600 -0.204 0.000 0.996 58 E CA 1.305 57.601 56.400 -0.174 0.000 0.832 58 E CB -0.414 29.123 29.700 -0.271 0.000 0.756 58 E HN 0.759 nan 8.360 nan 0.000 0.491 59 H N 1.038 120.166 119.070 0.097 0.000 2.542 59 H HA 0.143 4.661 4.556 -0.064 0.000 0.283 59 H C 1.358 176.507 175.328 -0.298 0.000 1.059 59 H CA 0.695 56.763 56.048 0.034 0.000 1.162 59 H CB 0.432 30.382 29.762 0.313 0.000 1.539 59 H HN 0.377 nan 8.280 nan 0.000 0.543 60 K N 0.722 120.775 120.400 -0.578 0.000 2.211 60 K HA -0.125 4.157 4.320 -0.064 0.000 0.204 60 K C 0.809 176.959 176.600 -0.750 0.000 1.047 60 K CA 1.340 56.780 56.287 -1.412 0.000 0.935 60 K CB 0.213 32.155 32.500 -0.930 0.000 0.728 60 K HN 0.043 nan 8.250 nan 0.000 0.452 61 E N 0.696 120.667 120.200 -0.383 0.000 2.479 61 E HA 0.068 4.380 4.350 -0.064 0.000 0.193 61 E C 0.032 176.503 176.600 -0.215 0.000 1.049 61 E CA 0.138 56.396 56.400 -0.237 0.000 0.870 61 E CB 0.243 29.851 29.700 -0.154 0.000 0.944 61 E HN 0.224 nan 8.360 nan 0.000 0.492 62 R N 0.869 121.190 120.500 -0.298 0.000 2.531 62 R HA 0.190 4.492 4.340 -0.064 0.000 0.273 62 R C -1.575 174.470 176.300 -0.425 0.000 1.070 62 R CA -2.187 53.632 56.100 -0.469 0.000 1.112 62 R CB -0.418 29.281 30.300 -1.002 0.000 1.049 62 R HN -0.166 nan 8.270 nan 0.000 0.508 63 P HA -0.107 nan 4.420 nan 0.000 0.218 63 P C 0.729 177.989 177.300 -0.067 0.000 1.149 63 P CA 1.207 64.228 63.100 -0.131 0.000 0.817 63 P CB -0.017 31.662 31.700 -0.035 0.000 0.785 64 F N -3.734 116.240 119.950 0.040 0.000 2.811 64 F HA 0.238 4.726 4.527 -0.064 0.000 0.301 64 F C 1.708 177.524 175.800 0.026 0.000 1.151 64 F CA -0.654 57.346 58.000 0.000 0.000 1.412 64 F CB -1.576 37.385 39.000 -0.066 0.000 1.113 64 F HN -0.206 nan 8.300 nan 0.000 0.579 65 F N 2.498 122.327 119.950 -0.203 0.000 2.069 65 F HA 0.013 4.502 4.527 -0.064 0.000 0.298 65 F C 2.408 178.230 175.800 0.037 0.000 1.113 65 F CA 1.752 59.719 58.000 -0.055 0.000 1.214 65 F CB -0.911 38.034 39.000 -0.090 0.000 0.978 65 F HN 0.101 nan 8.300 nan 0.000 0.474 66 G N -0.525 108.283 108.800 0.012 0.000 2.469 66 G HA2 -0.267 3.655 3.960 -0.064 0.000 0.219 66 G HA3 -0.267 3.655 3.960 -0.064 0.000 0.219 66 G C 1.926 176.783 174.900 -0.072 0.000 1.150 66 G CA 0.834 45.892 45.100 -0.070 0.000 0.763 66 G HN 0.671 nan 8.290 nan 0.000 0.561 67 G N 0.530 109.330 108.800 -0.001 0.000 2.408 67 G HA2 -0.081 3.840 3.960 -0.064 0.000 0.217 67 G HA3 -0.081 3.840 3.960 -0.064 0.000 0.217 67 G C 1.805 176.718 174.900 0.021 0.000 1.150 67 G CA 0.639 45.754 45.100 0.026 0.000 0.776 67 G HN 0.429 nan 8.290 nan 0.000 0.542 68 L N 0.172 121.356 121.223 -0.064 0.000 2.027 68 L HA -0.083 4.218 4.340 -0.064 0.000 0.206 68 L C 3.006 179.874 176.870 -0.003 0.000 1.074 68 L CA 0.588 55.330 54.840 -0.163 0.000 0.745 68 L CB -0.489 41.211 42.059 -0.598 0.000 0.898 68 L HN 0.092 nan 8.230 nan 0.000 0.433 69 V N -1.111 118.732 119.914 -0.118 0.000 2.295 69 V HA -0.296 3.786 4.120 -0.064 0.000 0.246 69 V C 2.686 178.798 176.094 0.030 0.000 1.049 69 V CA 2.020 64.301 62.300 -0.031 0.000 1.024 69 V CB -0.403 31.244 31.823 -0.293 0.000 0.648 69 V HN 0.447 nan 8.190 nan 0.000 0.447 70 S N -0.671 115.038 115.700 0.014 0.000 2.370 70 S HA -0.222 4.209 4.470 -0.064 0.000 0.226 70 S C 1.915 176.575 174.600 0.101 0.000 1.033 70 S CA 1.971 60.201 58.200 0.049 0.000 1.011 70 S CB -0.418 62.815 63.200 0.055 0.000 0.852 70 S HN 0.549 nan 8.310 nan 0.000 0.457 71 F N 1.657 121.623 119.950 0.026 0.000 2.113 71 F HA 0.171 4.660 4.527 -0.063 0.000 0.297 71 F C 1.918 177.771 175.800 0.088 0.000 1.103 71 F CA 1.198 59.227 58.000 0.049 0.000 1.248 71 F CB -0.481 38.545 39.000 0.043 0.000 0.999 71 F HN 0.230 nan 8.300 nan 0.000 0.475 72 I N 0.101 120.705 120.570 0.057 0.000 2.916 72 I HA -0.215 3.917 4.170 -0.064 0.000 0.267 72 I C 1.527 177.613 176.117 -0.051 0.000 1.263 72 I CA 1.715 63.028 61.300 0.021 0.000 1.471 72 I CB -0.308 37.888 38.000 0.326 0.000 1.089 72 I HN 0.377 nan 8.210 nan 0.000 0.468 73 T N -3.685 110.834 114.554 -0.059 0.000 3.069 73 T HA 0.079 4.391 4.350 -0.064 0.000 0.252 73 T C 1.637 176.278 174.700 -0.098 0.000 1.053 73 T CA 0.373 62.435 62.100 -0.064 0.000 0.964 73 T CB -0.159 68.686 68.868 -0.038 0.000 1.005 73 T HN 0.371 nan 8.240 nan 0.000 0.532 74 S N 0.310 115.906 115.700 -0.172 0.000 2.522 74 S HA 0.487 4.919 4.470 -0.064 0.000 0.227 74 S C 1.084 175.599 174.600 -0.142 0.000 0.986 74 S CA 0.164 58.273 58.200 -0.151 0.000 0.929 74 S CB -0.221 62.873 63.200 -0.177 0.000 0.769 74 S HN 0.928 nan 8.310 nan 0.000 0.529 75 G N 0.921 109.622 108.800 -0.164 0.000 2.489 75 G HA2 0.499 4.420 3.960 -0.064 0.000 0.305 75 G HA3 0.499 4.420 3.960 -0.064 0.000 0.305 75 G C -3.494 171.353 174.900 -0.088 0.000 1.311 75 G CA -1.023 44.011 45.100 -0.110 0.000 0.813 75 G HN 0.064 nan 8.290 nan 0.000 0.480 76 P HA 0.402 nan 4.420 nan 0.000 0.268 76 P C -0.618 176.668 177.300 -0.023 0.000 1.205 76 P CA 0.032 63.115 63.100 -0.029 0.000 0.771 76 P CB 1.645 33.334 31.700 -0.019 0.000 0.858 77 V N 3.468 123.389 119.914 0.012 0.000 2.735 77 V HA 0.248 4.329 4.120 -0.064 0.000 0.310 77 V C 0.087 176.199 176.094 0.030 0.000 1.061 77 V CA -0.831 61.486 62.300 0.028 0.000 0.913 77 V CB 2.587 34.469 31.823 0.099 0.000 1.005 77 V HN 0.245 nan 8.190 nan 0.000 0.428 78 V N 3.821 123.734 119.914 -0.002 0.000 2.311 78 V HA 0.677 4.759 4.120 -0.064 0.000 0.275 78 V C 0.460 176.521 176.094 -0.056 0.000 1.022 78 V CA -0.412 61.886 62.300 -0.003 0.000 0.830 78 V CB 1.310 33.133 31.823 -0.001 0.000 1.012 78 V HN 0.985 nan 8.190 nan 0.000 0.452 79 A N 7.847 130.664 122.820 -0.004 0.000 2.301 79 A HA 0.968 5.250 4.320 -0.064 0.000 0.312 79 A C -0.232 177.445 177.584 0.154 0.000 1.182 79 A CA -0.470 51.552 52.037 -0.026 0.000 0.826 79 A CB 0.746 19.850 19.000 0.173 0.000 1.134 79 A HN 0.957 nan 8.150 nan 0.000 0.501 80 M N 1.086 120.622 119.600 -0.107 0.000 2.569 80 M HA 0.765 5.207 4.480 -0.064 0.000 0.279 80 M C -1.817 174.270 176.300 -0.356 0.000 1.253 80 M CA -0.848 54.351 55.300 -0.169 0.000 0.867 80 M CB 2.045 34.503 32.600 -0.236 0.000 1.727 80 M HN 0.202 nan 8.290 nan 0.000 0.467 81 V N 1.896 121.503 119.914 -0.512 0.000 2.531 81 V HA 0.623 4.705 4.120 -0.064 0.000 0.301 81 V C -1.456 174.334 176.094 -0.507 0.000 1.034 81 V CA -0.308 61.734 62.300 -0.429 0.000 0.865 81 V CB 1.875 33.404 31.823 -0.490 0.000 0.995 81 V HN 0.739 nan 8.190 nan 0.000 0.424 82 F N 2.364 122.160 119.950 -0.256 0.000 2.522 82 F HA 0.618 5.155 4.527 0.018 0.000 0.324 82 F C 0.237 175.926 175.800 -0.185 0.000 1.077 82 F CA -0.523 57.355 58.000 -0.204 0.000 0.944 82 F CB 2.008 40.839 39.000 -0.283 0.000 1.175 82 F HN 0.533 nan 8.300 nan 0.000 0.468 83 E N 1.593 121.876 120.200 0.138 0.000 2.222 83 E HA 0.738 5.050 4.350 -0.064 0.000 0.267 83 E C -0.693 176.050 176.600 0.238 0.000 0.884 83 E CA -0.680 55.774 56.400 0.089 0.000 0.764 83 E CB 2.012 31.746 29.700 0.057 0.000 1.169 83 E HN 0.852 nan 8.360 nan 0.000 0.413 84 G N 2.742 111.657 108.800 0.191 0.000 2.328 84 G HA2 0.048 3.969 3.960 -0.064 0.000 0.299 84 G HA3 0.048 3.969 3.960 -0.064 0.000 0.299 84 G C -1.498 173.585 174.900 0.306 0.000 1.435 84 G CA -1.041 44.321 45.100 0.437 0.000 0.865 84 G HN 0.527 nan 8.290 nan 0.000 0.601 85 K N 0.125 120.761 120.400 0.392 0.000 2.447 85 K HA 0.411 4.693 4.320 -0.064 0.000 0.281 85 K C 1.387 178.156 176.600 0.281 0.000 1.031 85 K CA 1.200 57.636 56.287 0.248 0.000 1.019 85 K CB 0.050 32.718 32.500 0.281 0.000 0.918 85 K HN 2.089 nan 8.250 nan 0.000 0.476 86 G N 2.906 111.788 108.800 0.137 0.000 2.296 86 G HA2 -0.291 3.630 3.960 -0.064 0.000 0.282 86 G HA3 -0.291 3.630 3.960 -0.064 0.000 0.282 86 G C 0.634 175.569 174.900 0.058 0.000 1.014 86 G CA 0.471 45.633 45.100 0.103 0.000 0.812 86 G HN 0.586 nan 8.290 nan 0.000 0.508 87 V N -0.606 119.251 119.914 -0.095 0.000 2.469 87 V HA -0.203 3.879 4.120 -0.064 0.000 0.251 87 V C 2.746 178.657 176.094 -0.305 0.000 1.064 87 V CA 2.766 64.746 62.300 -0.532 0.000 1.066 87 V CB -0.159 31.169 31.823 -0.826 0.000 0.667 87 V HN 0.419 nan 8.190 nan 0.000 0.461 88 V N 0.527 120.354 119.914 -0.145 0.000 2.237 88 V HA -0.232 3.849 4.120 -0.064 0.000 0.245 88 V C 2.817 178.893 176.094 -0.029 0.000 1.046 88 V CA 2.354 64.606 62.300 -0.079 0.000 1.007 88 V CB -1.347 30.456 31.823 -0.033 0.000 0.638 88 V HN 0.643 nan 8.190 nan 0.000 0.445 89 A N -0.864 121.958 122.820 0.004 0.000 1.933 89 A HA -0.220 4.062 4.320 -0.064 0.000 0.218 89 A C 2.552 180.172 177.584 0.060 0.000 1.175 89 A CA 2.183 54.241 52.037 0.035 0.000 0.628 89 A CB -0.754 18.271 19.000 0.043 0.000 0.814 89 A HN 0.486 nan 8.150 nan 0.000 0.444 90 S N -0.345 115.406 115.700 0.086 0.000 2.368 90 S HA -0.035 4.396 4.470 -0.064 0.000 0.225 90 S C 2.197 176.904 174.600 0.180 0.000 1.030 90 S CA 1.544 59.845 58.200 0.169 0.000 0.999 90 S CB -0.483 62.933 63.200 0.359 0.000 0.844 90 S HN 0.816 nan 8.310 nan 0.000 0.459 91 A N 2.300 125.191 122.820 0.119 0.000 1.940 91 A HA -0.085 4.197 4.320 -0.064 0.000 0.219 91 A C 2.268 179.949 177.584 0.161 0.000 1.176 91 A CA 1.222 53.379 52.037 0.199 0.000 0.631 91 A CB -0.569 18.395 19.000 -0.060 0.000 0.814 91 A HN 0.482 nan 8.150 nan 0.000 0.446 92 R N -1.023 119.529 120.500 0.087 0.000 2.075 92 R HA -0.086 4.216 4.340 -0.064 0.000 0.232 92 R C 2.065 178.410 176.300 0.075 0.000 1.126 92 R CA 1.354 57.500 56.100 0.076 0.000 0.963 92 R CB -1.210 29.123 30.300 0.056 0.000 0.858 92 R HN 0.537 nan 8.270 nan 0.000 0.435 93 L N 0.885 122.152 121.223 0.073 0.000 2.083 93 L HA -0.066 4.236 4.340 -0.064 0.000 0.209 93 L C 2.201 179.096 176.870 0.042 0.000 1.083 93 L CA 1.618 56.490 54.840 0.053 0.000 0.752 93 L CB -0.360 41.731 42.059 0.053 0.000 0.899 93 L HN 0.085 nan 8.230 nan 0.000 0.433 94 M N -1.437 118.200 119.600 0.061 0.000 2.296 94 M HA -0.163 4.279 4.480 -0.064 0.000 0.265 94 M C 2.096 178.403 176.300 0.011 0.000 1.064 94 M CA 1.553 56.855 55.300 0.003 0.000 1.109 94 M CB -0.222 32.349 32.600 -0.049 0.000 1.396 94 M HN 0.271 nan 8.290 nan 0.000 0.430 95 I N -0.626 119.989 120.570 0.075 0.000 2.400 95 I HA 0.031 4.163 4.170 -0.064 0.000 0.248 95 I C 1.350 177.495 176.117 0.047 0.000 1.109 95 I CA 0.843 62.193 61.300 0.083 0.000 1.425 95 I CB -0.196 37.873 38.000 0.114 0.000 1.094 95 I HN 0.469 nan 8.210 nan 0.000 0.425 96 G N 0.275 109.097 108.800 0.037 0.000 2.342 96 G HA2 -0.081 3.841 3.960 -0.064 0.000 0.220 96 G HA3 -0.081 3.841 3.960 -0.064 0.000 0.220 96 G C -0.584 174.331 174.900 0.026 0.000 1.243 96 G CA -0.367 44.745 45.100 0.019 0.000 1.083 96 G HN 0.318 nan 8.290 nan 0.000 0.500 97 V N -2.603 117.320 119.914 0.016 0.000 3.211 97 V HA 0.805 4.887 4.120 -0.064 0.000 0.319 97 V C 1.712 177.815 176.094 0.015 0.000 1.096 97 V CA 0.912 63.222 62.300 0.017 0.000 1.029 97 V CB 0.792 32.619 31.823 0.007 0.000 1.137 97 V HN 1.358 nan 8.190 nan 0.000 0.453 98 T N 0.849 115.409 114.554 0.011 0.000 2.685 98 T HA -0.219 4.093 4.350 -0.064 0.000 0.268 98 T C 0.968 175.658 174.700 -0.017 0.000 1.034 98 T CA 2.367 64.466 62.100 -0.002 0.000 1.149 98 T CB -0.607 68.247 68.868 -0.022 0.000 0.860 98 T HN 0.872 nan 8.240 nan 0.000 0.449 99 N N 1.718 120.405 118.700 -0.021 0.000 2.437 99 N HA 0.093 4.795 4.740 -0.064 0.000 0.243 99 N C -2.295 173.206 175.510 -0.016 0.000 1.041 99 N CA -1.913 51.121 53.050 -0.026 0.000 0.940 99 N CB 1.623 40.092 38.487 -0.030 0.000 1.133 99 N HN -0.041 nan 8.380 nan 0.000 0.506 100 P HA -0.158 nan 4.420 nan 0.000 0.216 100 P C 1.203 178.495 177.300 -0.014 0.000 1.150 100 P CA 1.014 64.112 63.100 -0.004 0.000 0.843 100 P CB 0.283 31.987 31.700 0.007 0.000 0.787 101 L N -1.491 119.722 121.223 -0.017 0.000 2.201 101 L HA -0.112 4.190 4.340 -0.064 0.000 0.212 101 L C 2.175 179.033 176.870 -0.021 0.000 1.105 101 L CA 1.341 56.170 54.840 -0.019 0.000 0.775 101 L CB -0.831 41.217 42.059 -0.019 0.000 0.913 101 L HN -0.025 nan 8.230 nan 0.000 0.440 102 A N -1.340 121.469 122.820 -0.019 0.000 2.238 102 A HA 0.117 4.399 4.320 -0.064 0.000 0.210 102 A C 1.111 178.684 177.584 -0.018 0.000 1.179 102 A CA -0.038 51.989 52.037 -0.018 0.000 0.827 102 A CB -0.041 18.950 19.000 -0.015 0.000 0.856 102 A HN 0.251 nan 8.150 nan 0.000 0.488 103 S N 0.833 116.520 115.700 -0.020 0.000 2.545 103 S HA 0.531 4.963 4.470 -0.064 0.000 0.275 103 S C 0.506 175.084 174.600 -0.036 0.000 1.299 103 S CA -0.143 58.043 58.200 -0.023 0.000 1.048 103 S CB 1.169 64.357 63.200 -0.020 0.000 0.938 103 S HN 0.637 nan 8.310 nan 0.000 0.496 104 A N 4.878 127.676 122.820 -0.037 0.000 2.407 104 A HA 0.477 4.759 4.320 -0.064 0.000 0.248 104 A C -2.129 175.415 177.584 -0.068 0.000 1.082 104 A CA -1.391 50.618 52.037 -0.046 0.000 0.785 104 A CB -0.432 18.545 19.000 -0.038 0.000 1.020 104 A HN 0.548 nan 8.150 nan 0.000 0.489 105 P HA 0.255 nan 4.420 nan 0.000 0.268 105 P C 0.851 178.088 177.300 -0.105 0.000 1.205 105 P CA 1.325 64.362 63.100 -0.105 0.000 0.771 105 P CB 1.048 32.694 31.700 -0.090 0.000 0.858 106 G N 1.445 110.161 108.800 -0.140 0.000 2.339 106 G HA2 -0.203 3.719 3.960 -0.064 0.000 0.209 106 G HA3 -0.203 3.719 3.960 -0.064 0.000 0.209 106 G C 0.293 175.117 174.900 -0.127 0.000 1.015 106 G CA 0.250 45.276 45.100 -0.123 0.000 0.635 106 G HN 0.872 nan 8.290 nan 0.000 0.499 107 S N 0.469 116.099 115.700 -0.116 0.000 2.652 107 S HA 0.717 5.149 4.470 -0.064 0.000 0.270 107 S C 1.599 176.131 174.600 -0.112 0.000 1.243 107 S CA -0.140 58.007 58.200 -0.089 0.000 0.999 107 S CB 1.604 64.773 63.200 -0.051 0.000 0.973 107 S HN 0.378 nan 8.310 nan 0.000 0.544 108 I N 0.919 121.466 120.570 -0.039 0.000 2.127 108 I HA -0.197 3.935 4.170 -0.064 0.000 0.241 108 I C 2.944 179.096 176.117 0.059 0.000 1.075 108 I CA 1.474 62.808 61.300 0.056 0.000 1.334 108 I CB -0.377 37.710 38.000 0.145 0.000 1.040 108 I HN 0.691 nan 8.210 nan 0.000 0.405 109 R N 0.585 121.114 120.500 0.049 0.000 2.115 109 R HA -0.071 4.231 4.340 -0.064 0.000 0.230 109 R C 2.412 178.699 176.300 -0.022 0.000 1.111 109 R CA 1.238 57.366 56.100 0.047 0.000 0.976 109 R CB -0.607 29.718 30.300 0.041 0.000 0.870 109 R HN 0.464 nan 8.270 nan 0.000 0.445 110 G N 0.912 109.671 108.800 -0.069 0.000 2.432 110 G HA2 -0.228 3.693 3.960 -0.064 0.000 0.219 110 G HA3 -0.228 3.693 3.960 -0.064 0.000 0.219 110 G C 0.840 175.634 174.900 -0.176 0.000 1.135 110 G CA 0.857 45.897 45.100 -0.100 0.000 0.767 110 G HN 0.217 nan 8.290 nan 0.000 0.550 111 D N -0.410 119.789 120.400 -0.335 0.000 2.271 111 D HA 0.080 4.682 4.640 -0.064 0.000 0.206 111 D C 1.376 177.301 176.300 -0.624 0.000 0.967 111 D CA 0.516 54.151 54.000 -0.608 0.000 0.867 111 D CB 0.058 40.209 40.800 -1.081 0.000 0.960 111 D HN 0.405 nan 8.370 nan 0.000 0.509 112 F N -0.066 119.882 119.950 -0.004 0.000 2.784 112 F HA 0.354 4.842 4.527 -0.064 0.000 0.323 112 F C 1.349 177.151 175.800 0.004 0.000 1.085 112 F CA -0.508 57.493 58.000 0.002 0.000 1.196 112 F CB 0.381 39.386 39.000 0.008 0.000 1.053 112 F HN -0.232 nan 8.300 nan 0.000 0.578 113 G N -0.267 108.616 108.800 0.139 0.000 2.489 113 G HA2 0.542 4.464 3.960 -0.064 0.000 0.327 113 G HA3 0.542 4.464 3.960 -0.064 0.000 0.327 113 G C -0.079 174.843 174.900 0.036 0.000 1.189 113 G CA -0.306 44.846 45.100 0.087 0.000 0.962 113 G HN -0.119 nan 8.290 nan 0.000 0.486 114 V N -0.365 119.561 119.914 0.020 0.000 3.368 114 V HA 0.210 4.292 4.120 -0.064 0.000 0.255 114 V C -0.287 175.796 176.094 -0.018 0.000 1.466 114 V CA 0.345 62.645 62.300 0.000 0.000 1.095 114 V CB 1.031 32.855 31.823 0.002 0.000 0.899 114 V HN 0.543 nan 8.190 nan 0.000 0.440 115 D N -0.523 119.860 120.400 -0.028 0.000 2.350 115 D HA 0.440 5.042 4.640 -0.064 0.000 0.245 115 D C 0.858 177.118 176.300 -0.067 0.000 1.036 115 D CA -0.135 53.832 54.000 -0.054 0.000 0.848 115 D CB 2.716 43.471 40.800 -0.074 0.000 1.307 115 D HN -0.171 nan 8.370 nan 0.000 0.469 116 V N 2.276 122.141 119.914 -0.081 0.000 2.407 116 V HA -0.090 3.992 4.120 -0.064 0.000 0.248 116 V C 2.140 178.160 176.094 -0.124 0.000 1.055 116 V CA 2.260 64.503 62.300 -0.095 0.000 1.049 116 V CB -0.383 31.369 31.823 -0.118 0.000 0.662 116 V HN 0.743 nan 8.190 nan 0.000 0.455 117 G N -0.530 108.171 108.800 -0.166 0.000 2.813 117 G HA2 -0.058 3.864 3.960 -0.064 0.000 0.209 117 G HA3 -0.058 3.864 3.960 -0.064 0.000 0.209 117 G C 0.970 175.655 174.900 -0.358 0.000 1.150 117 G CA -0.086 44.867 45.100 -0.245 0.000 0.785 117 G HN 0.339 nan 8.290 nan 0.000 0.535 118 R N 0.994 121.355 120.500 -0.232 0.000 2.782 118 R HA 0.118 4.420 4.340 -0.064 0.000 0.293 118 R C -0.118 176.161 176.300 -0.036 0.000 1.333 118 R CA -0.384 55.603 56.100 -0.188 0.000 1.479 118 R CB 0.105 30.306 30.300 -0.164 0.000 1.306 118 R HN 0.379 nan 8.270 nan 0.000 0.654 119 N N 0.757 119.460 118.700 0.004 0.000 2.346 119 N HA 0.064 4.766 4.740 -0.064 0.000 0.225 119 N C 0.959 176.528 175.510 0.097 0.000 1.144 119 N CA -0.307 52.772 53.050 0.048 0.000 0.837 119 N CB -0.230 38.278 38.487 0.036 0.000 1.069 119 N HN 0.437 nan 8.380 nan 0.000 0.487 120 I N -2.010 118.631 120.570 0.118 0.000 4.352 120 I HA -0.397 3.735 4.170 -0.064 0.000 0.074 120 I C 0.327 176.519 176.117 0.124 0.000 0.580 120 I CA 1.790 63.167 61.300 0.127 0.000 1.060 120 I CB -0.827 37.250 38.000 0.127 0.000 0.947 120 I HN 0.403 nan 8.210 nan 0.000 0.174 121 I N -0.252 120.390 120.570 0.120 0.000 2.913 121 I HA 0.684 4.816 4.170 -0.064 0.000 0.302 121 I C -0.479 175.700 176.117 0.104 0.000 1.246 121 I CA -0.252 61.104 61.300 0.095 0.000 1.010 121 I CB 2.338 40.392 38.000 0.091 0.000 1.259 121 I HN 0.066 nan 8.210 nan 0.000 0.434 122 G N 3.747 112.595 108.800 0.079 0.000 2.707 122 G HA2 0.663 4.585 3.960 -0.064 0.000 0.299 122 G HA3 0.663 4.585 3.960 -0.064 0.000 0.299 122 G C -1.048 173.881 174.900 0.049 0.000 1.442 122 G CA -0.521 44.651 45.100 0.121 0.000 1.009 122 G HN 0.904 nan 8.290 nan 0.000 0.515 123 G N 0.310 109.145 108.800 0.058 0.000 2.489 123 G HA2 0.541 4.463 3.960 -0.064 0.000 0.327 123 G HA3 0.541 4.463 3.960 -0.064 0.000 0.327 123 G C 0.115 175.066 174.900 0.084 0.000 1.189 123 G CA -0.419 44.687 45.100 0.009 0.000 0.962 123 G HN 0.740 nan 8.290 nan 0.000 0.486 124 S N 0.193 115.949 115.700 0.093 0.000 2.552 124 S HA 0.052 4.483 4.470 -0.064 0.000 0.289 124 S C 1.072 175.712 174.600 0.067 0.000 1.304 124 S CA 0.355 58.620 58.200 0.108 0.000 1.063 124 S CB 1.070 64.333 63.200 0.104 0.000 0.848 124 S HN 0.786 nan 8.310 nan 0.000 0.499 125 D N 0.293 120.733 120.400 0.067 0.000 2.349 125 D HA 0.047 4.649 4.640 -0.064 0.000 0.215 125 D C 0.490 176.815 176.300 0.041 0.000 1.016 125 D CA 0.177 54.212 54.000 0.058 0.000 0.870 125 D CB -0.027 40.813 40.800 0.068 0.000 0.917 125 D HN 0.434 nan 8.370 nan 0.000 0.524 126 S N -2.379 113.342 115.700 0.034 0.000 2.615 126 S HA 0.259 4.690 4.470 -0.064 0.000 0.268 126 S C 0.503 175.115 174.600 0.020 0.000 1.146 126 S CA -0.408 57.807 58.200 0.025 0.000 0.818 126 S CB 1.092 64.305 63.200 0.023 0.000 1.111 126 S HN -0.196 nan 8.310 nan 0.000 0.465 127 V N 1.327 121.249 119.914 0.014 0.000 2.343 127 V HA -0.138 3.944 4.120 -0.064 0.000 0.247 127 V C 2.729 178.831 176.094 0.014 0.000 1.051 127 V CA 2.530 64.836 62.300 0.010 0.000 1.036 127 V CB -1.026 30.800 31.823 0.006 0.000 0.654 127 V HN 1.012 nan 8.190 nan 0.000 0.451 128 E N 0.088 120.296 120.200 0.013 0.000 2.051 128 E HA -0.207 4.105 4.350 -0.064 0.000 0.192 128 E C 2.323 178.933 176.600 0.016 0.000 0.991 128 E CA 1.679 58.087 56.400 0.012 0.000 0.799 128 E CB -0.119 29.586 29.700 0.008 0.000 0.748 128 E HN 0.575 nan 8.360 nan 0.000 0.449 129 S N 0.231 115.943 115.700 0.020 0.000 2.383 129 S HA -0.111 4.321 4.470 -0.064 0.000 0.227 129 S C 1.941 176.568 174.600 0.045 0.000 1.026 129 S CA 0.818 59.032 58.200 0.024 0.000 0.981 129 S CB -0.167 63.047 63.200 0.024 0.000 0.818 129 S HN 0.478 nan 8.310 nan 0.000 0.472 130 A N 2.899 125.749 122.820 0.051 0.000 1.877 130 A HA -0.150 4.132 4.320 -0.064 0.000 0.216 130 A C 1.930 179.551 177.584 0.060 0.000 1.186 130 A CA 1.560 53.640 52.037 0.073 0.000 0.620 130 A CB -0.726 18.301 19.000 0.045 0.000 0.822 130 A HN 0.443 nan 8.150 nan 0.000 0.443 131 N N -0.474 118.248 118.700 0.036 0.000 2.166 131 N HA -0.161 4.541 4.740 -0.064 0.000 0.186 131 N C 1.833 177.363 175.510 0.034 0.000 1.019 131 N CA 1.423 54.490 53.050 0.029 0.000 0.856 131 N CB -0.474 38.023 38.487 0.017 0.000 0.993 131 N HN 0.609 nan 8.380 nan 0.000 0.426 132 R N 1.218 121.737 120.500 0.031 0.000 2.066 132 R HA -0.040 4.262 4.340 -0.064 0.000 0.232 132 R C 1.686 178.012 176.300 0.044 0.000 1.131 132 R CA 1.258 57.375 56.100 0.029 0.000 0.955 132 R CB 0.055 30.366 30.300 0.018 0.000 0.851 132 R HN 0.284 nan 8.270 nan 0.000 0.432 133 E N 0.184 120.414 120.200 0.049 0.000 2.072 133 E HA -0.162 4.149 4.350 -0.064 0.000 0.191 133 E C 2.033 178.626 176.600 -0.011 0.000 0.985 133 E CA 1.307 57.726 56.400 0.031 0.000 0.801 133 E CB -0.052 29.633 29.700 -0.024 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.452 134 I N 1.084 121.685 120.570 0.051 0.000 2.208 134 I HA -0.287 3.844 4.170 -0.064 0.000 0.245 134 I C 2.469 178.694 176.117 0.181 0.000 1.097 134 I CA 1.072 62.456 61.300 0.141 0.000 1.363 134 I CB -0.266 37.787 38.000 0.087 0.000 1.051 134 I HN 0.099 nan 8.210 nan 0.000 0.413 135 A N 0.220 123.102 122.820 0.104 0.000 2.015 135 A HA -0.120 4.162 4.320 -0.064 0.000 0.219 135 A C 2.333 179.955 177.584 0.063 0.000 1.163 135 A CA 1.133 53.219 52.037 0.082 0.000 0.646 135 A CB -0.565 18.461 19.000 0.043 0.000 0.806 135 A HN 0.417 nan 8.150 nan 0.000 0.448 136 L N -2.431 118.824 121.223 0.054 0.000 2.095 136 L HA -0.111 4.191 4.340 -0.064 0.000 0.204 136 L C 2.306 179.098 176.870 -0.130 0.000 1.080 136 L CA 1.126 55.937 54.840 -0.047 0.000 0.759 136 L CB -0.175 41.851 42.059 -0.055 0.000 0.914 136 L HN 0.651 nan 8.230 nan 0.000 0.439 137 W N -1.285 119.892 121.300 -0.205 0.000 2.640 137 W HA 0.078 4.700 4.660 -0.064 0.000 0.268 137 W C 0.222 176.536 176.519 -0.342 0.000 1.263 137 W CA -0.281 56.889 57.345 -0.292 0.000 1.344 137 W CB 0.088 29.299 29.460 -0.415 0.000 1.093 137 W HN -0.147 nan 8.180 nan 0.000 0.603 138 F N 0.563 120.593 119.950 0.134 0.000 2.532 138 F HA 0.394 4.884 4.527 -0.060 0.000 0.321 138 F C 0.398 176.221 175.800 0.037 0.000 1.089 138 F CA -1.636 56.417 58.000 0.089 0.000 0.926 138 F CB 1.237 40.294 39.000 0.095 0.000 1.168 138 F HN -0.548 nan 8.300 nan 0.000 0.459 139 K N 3.189 123.706 120.400 0.196 0.000 2.144 139 K HA 0.259 4.540 4.320 -0.064 0.000 0.270 139 K C -1.882 174.795 176.600 0.127 0.000 1.005 139 K CA -1.445 54.909 56.287 0.111 0.000 0.932 139 K CB 0.947 33.483 32.500 0.060 0.000 1.021 139 K HN 0.217 nan 8.250 nan 0.000 0.462 140 P HA -0.217 nan 4.420 nan 0.000 0.217 140 P C 0.103 177.435 177.300 0.052 0.000 1.151 140 P CA 1.434 64.567 63.100 0.057 0.000 0.849 140 P CB 0.244 31.965 31.700 0.035 0.000 0.787 141 E N -0.398 119.833 120.200 0.052 0.000 2.338 141 E HA -0.149 4.163 4.350 -0.064 0.000 0.197 141 E C 1.345 177.982 176.600 0.061 0.000 1.007 141 E CA 0.852 57.279 56.400 0.045 0.000 0.849 141 E CB -0.799 28.922 29.700 0.036 0.000 0.774 141 E HN 0.492 nan 8.360 nan 0.000 0.506 142 E N 0.089 120.353 120.200 0.106 0.000 2.479 142 E HA 0.123 4.435 4.350 -0.064 0.000 0.193 142 E C -0.178 176.481 176.600 0.098 0.000 1.049 142 E CA -0.019 56.474 56.400 0.155 0.000 0.870 142 E CB 0.275 30.160 29.700 0.308 0.000 0.944 142 E HN 0.215 nan 8.360 nan 0.000 0.492 143 L N 1.669 122.909 121.223 0.029 0.000 2.329 143 L HA 0.370 4.671 4.340 -0.064 0.000 0.279 143 L C -0.069 176.775 176.870 -0.044 0.000 1.014 143 L CA -0.858 53.945 54.840 -0.062 0.000 0.814 143 L CB 1.697 43.707 42.059 -0.081 0.000 1.257 143 L HN -0.049 nan 8.230 nan 0.000 0.424 144 L N 1.984 123.169 121.223 -0.064 0.000 2.485 144 L HA 0.064 4.366 4.340 -0.064 0.000 0.275 144 L C 1.315 178.167 176.870 -0.029 0.000 1.207 144 L CA 0.172 54.988 54.840 -0.039 0.000 0.855 144 L CB 0.792 42.825 42.059 -0.043 0.000 1.114 144 L HN 0.818 nan 8.230 nan 0.000 0.485 145 T N -2.321 112.224 114.554 -0.015 0.000 2.990 145 T HA 0.060 4.372 4.350 -0.064 0.000 0.250 145 T C 0.476 175.173 174.700 -0.005 0.000 1.041 145 T CA -0.239 61.855 62.100 -0.010 0.000 1.010 145 T CB 0.239 69.104 68.868 -0.004 0.000 1.003 145 T HN 0.571 nan 8.240 nan 0.000 0.499 146 E N 1.446 121.645 120.200 -0.003 0.000 2.141 146 E HA 0.511 4.823 4.350 -0.064 0.000 0.259 146 E C -1.663 174.941 176.600 0.007 0.000 0.883 146 E CA -0.580 55.822 56.400 0.003 0.000 0.744 146 E CB 1.409 31.113 29.700 0.005 0.000 1.150 146 E HN 0.118 nan 8.360 nan 0.000 0.420 147 V N 5.836 125.757 119.914 0.012 0.000 2.444 147 V HA 0.345 4.427 4.120 -0.064 0.000 0.294 147 V C -0.617 175.502 176.094 0.041 0.000 1.022 147 V CA -0.790 61.525 62.300 0.026 0.000 0.850 147 V CB 1.490 33.329 31.823 0.026 0.000 0.992 147 V HN 0.624 nan 8.190 nan 0.000 0.426 148 K N 5.139 125.571 120.400 0.053 0.000 2.664 148 K HA 0.553 4.835 4.320 -0.064 0.000 0.234 148 K C -2.623 174.027 176.600 0.084 0.000 0.980 148 K CA -1.204 55.122 56.287 0.065 0.000 0.996 148 K CB 1.830 34.358 32.500 0.047 0.000 1.190 148 K HN 0.468 nan 8.250 nan 0.000 0.479 149 P HA -0.050 nan 4.420 nan 0.000 0.310 149 P C -0.742 176.610 177.300 0.087 0.000 1.309 149 P CA -0.485 62.694 63.100 0.132 0.000 0.753 149 P CB 0.365 32.202 31.700 0.228 0.000 1.491 150 N N 0.441 119.169 118.700 0.047 0.000 2.420 150 N HA 0.120 4.822 4.740 -0.064 0.000 0.249 150 N C -1.847 173.666 175.510 0.006 0.000 1.033 150 N CA -1.761 51.294 53.050 0.010 0.000 0.944 150 N CB 0.676 39.146 38.487 -0.029 0.000 1.113 150 N HN 0.016 nan 8.380 nan 0.000 0.502 151 P HA -0.068 nan 4.420 nan 0.000 0.227 151 P C 0.356 177.662 177.300 0.010 0.000 1.145 151 P CA 0.914 64.041 63.100 0.046 0.000 0.769 151 P CB 0.261 31.985 31.700 0.040 0.000 0.769 152 N N -1.510 117.172 118.700 -0.030 0.000 2.398 152 N HA 0.083 4.784 4.740 -0.064 0.000 0.188 152 N C 1.357 176.799 175.510 -0.112 0.000 1.122 152 N CA 0.482 53.501 53.050 -0.052 0.000 0.866 152 N CB 0.018 38.475 38.487 -0.051 0.000 0.970 152 N HN 0.288 nan 8.380 nan 0.000 0.462 153 L N -0.683 120.429 121.223 -0.186 0.000 2.253 153 L HA 0.094 4.396 4.340 -0.064 0.000 0.205 153 L C -0.196 176.352 176.870 -0.536 0.000 1.078 153 L CA 0.678 55.263 54.840 -0.424 0.000 0.805 153 L CB 0.065 41.740 42.059 -0.640 0.000 0.963 153 L HN -0.003 nan 8.230 nan 0.000 0.459 154 Y N -0.243 120.056 120.300 -0.001 0.000 2.393 154 Y HA 0.346 4.853 4.550 -0.070 0.000 0.341 154 Y C 0.328 176.231 175.900 0.005 0.000 0.988 154 Y CA -1.473 56.630 58.100 0.006 0.000 1.078 154 Y CB 1.174 39.645 38.460 0.018 0.000 1.203 154 Y HN -0.084 nan 8.280 nan 0.000 0.453 155 E N 0.000 120.304 120.200 0.173 0.000 2.725 155 E HA 0.000 4.312 4.350 -0.064 0.000 0.291 155 E CA 0.000 56.457 56.400 0.095 0.000 0.976 155 E CB 0.000 29.742 29.700 0.069 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440