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 1kdn_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD 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 0.000 176.034 176.094 -0.100 0.000 1.182 6 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 6 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 7 N N 0.933 119.513 118.700 -0.201 0.000 2.346 7 N HA 0.240 4.980 4.740 -0.001 0.000 0.225 7 N C 0.227 175.679 175.510 -0.098 0.000 1.144 7 N CA -0.250 52.660 53.050 -0.234 0.000 0.837 7 N CB 0.182 38.189 38.487 -0.800 0.000 1.069 7 N HN 0.351 nan 8.380 nan 0.000 0.487 8 K N 0.557 120.921 120.400 -0.060 0.000 2.372 8 K HA 0.059 4.379 4.320 -0.001 0.000 0.200 8 K C 0.174 176.765 176.600 -0.015 0.000 1.022 8 K CA -0.013 56.257 56.287 -0.029 0.000 1.125 8 K CB 0.397 32.878 32.500 -0.033 0.000 0.855 8 K HN 0.450 nan 8.250 nan 0.000 0.524 9 E N 1.734 121.928 120.200 -0.010 0.000 2.413 9 E HA 0.005 4.355 4.350 -0.001 0.000 0.263 9 E C -0.622 175.959 176.600 -0.030 0.000 1.015 9 E CA 0.244 56.635 56.400 -0.015 0.000 0.916 9 E CB 0.621 30.314 29.700 -0.011 0.000 0.947 9 E HN 0.026 nan 8.360 nan 0.000 0.440 10 R N 1.764 122.243 120.500 -0.035 0.000 2.854 10 R HA 0.470 4.810 4.340 -0.001 0.000 0.271 10 R C -0.869 175.405 176.300 -0.044 0.000 0.994 10 R CA -0.779 55.292 56.100 -0.048 0.000 0.945 10 R CB 2.350 32.626 30.300 -0.041 0.000 1.194 10 R HN 0.483 nan 8.270 nan 0.000 0.476 11 T N 0.593 115.114 114.554 -0.055 0.000 2.896 11 T HA 0.520 4.869 4.350 -0.001 0.000 0.297 11 T C -1.811 172.910 174.700 0.035 0.000 1.108 11 T CA -0.563 61.524 62.100 -0.021 0.000 1.004 11 T CB 1.017 69.821 68.868 -0.107 0.000 1.159 11 T HN 0.362 nan 8.240 nan 0.000 0.499 12 F N 4.131 124.053 119.950 -0.047 0.000 2.436 12 F HA 0.783 5.310 4.527 -0.001 0.000 0.340 12 F C -1.512 174.251 175.800 -0.062 0.000 1.113 12 F CA -0.834 57.146 58.000 -0.034 0.000 1.022 12 F CB 0.699 39.718 39.000 0.031 0.000 1.128 12 F HN 0.404 nan 8.300 nan 0.000 0.466 13 L N 5.671 126.371 121.223 -0.872 0.000 2.370 13 L HA 0.879 5.219 4.340 -0.001 0.000 0.266 13 L C -0.951 175.361 176.870 -0.930 0.000 1.002 13 L CA -1.207 53.238 54.840 -0.659 0.000 0.818 13 L CB 2.045 43.853 42.059 -0.418 0.000 1.325 13 L HN 0.765 nan 8.230 nan 0.000 0.418 14 A N 2.063 124.567 122.820 -0.526 0.000 2.408 14 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 14 A C -0.966 176.529 177.584 -0.148 0.000 1.040 14 A CA -0.474 51.292 52.037 -0.451 0.000 0.707 14 A CB 1.677 20.372 19.000 -0.509 0.000 1.235 14 A HN 0.342 nan 8.150 nan 0.000 0.418 15 V N 4.043 123.891 119.914 -0.109 0.000 2.427 15 V HA 0.119 4.238 4.120 -0.001 0.000 0.268 15 V C 0.637 176.731 176.094 0.001 0.000 1.046 15 V CA -0.090 62.198 62.300 -0.021 0.000 0.970 15 V CB 0.347 32.160 31.823 -0.016 0.000 1.001 15 V HN 0.906 nan 8.190 nan 0.000 0.476 16 K N 5.876 126.316 120.400 0.066 0.000 2.187 16 K HA 0.171 4.490 4.320 -0.001 0.000 0.247 16 K C -1.515 175.103 176.600 0.031 0.000 1.019 16 K CA -1.204 55.131 56.287 0.080 0.000 0.893 16 K CB 0.187 32.840 32.500 0.254 0.000 1.025 16 K HN 0.281 nan 8.250 nan 0.000 0.500 17 P HA -0.228 nan 4.420 nan 0.000 0.218 17 P C 0.474 177.832 177.300 0.097 0.000 1.146 17 P CA 1.388 64.430 63.100 -0.098 0.000 0.813 17 P CB 0.062 31.543 31.700 -0.365 0.000 0.778 18 D N -1.049 119.539 120.400 0.313 0.000 2.123 18 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 18 D C 2.217 178.591 176.300 0.122 0.000 0.976 18 D CA 1.640 55.798 54.000 0.265 0.000 0.831 18 D CB -1.519 39.456 40.800 0.293 0.000 0.974 18 D HN 0.136 nan 8.370 nan 0.000 0.469 19 G N 0.930 109.791 108.800 0.102 0.000 2.422 19 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 19 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 19 G C 1.922 176.818 174.900 -0.007 0.000 1.146 19 G CA 1.124 46.236 45.100 0.020 0.000 0.769 19 G HN 0.293 nan 8.290 nan 0.000 0.547 20 V N 1.468 121.389 119.914 0.011 0.000 2.307 20 V HA -0.087 4.033 4.120 -0.001 0.000 0.245 20 V C 3.306 179.401 176.094 0.002 0.000 1.045 20 V CA 1.963 64.262 62.300 -0.002 0.000 1.024 20 V CB -0.823 30.999 31.823 -0.002 0.000 0.651 20 V HN 0.450 nan 8.190 nan 0.000 0.449 21 A N -0.202 122.630 122.820 0.021 0.000 1.972 21 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 21 A C 2.262 179.854 177.584 0.014 0.000 1.169 21 A CA 1.399 53.450 52.037 0.024 0.000 0.635 21 A CB -0.456 18.572 19.000 0.048 0.000 0.810 21 A HN 0.517 nan 8.150 nan 0.000 0.446 22 R N -1.091 119.413 120.500 0.006 0.000 2.313 22 R HA 0.184 4.524 4.340 -0.001 0.000 0.199 22 R C 0.976 177.251 176.300 -0.042 0.000 0.958 22 R CA 0.440 56.533 56.100 -0.011 0.000 1.047 22 R CB -0.184 30.108 30.300 -0.013 0.000 0.955 22 R HN 0.632 nan 8.270 nan 0.000 0.481 23 G N 1.394 110.170 108.800 -0.041 0.000 2.272 23 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.280 23 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.280 23 G C 0.278 175.119 174.900 -0.099 0.000 1.067 23 G CA -0.093 44.977 45.100 -0.051 0.000 0.902 23 G HN 0.333 nan 8.290 nan 0.000 0.500 24 L N -0.550 120.591 121.223 -0.136 0.000 2.808 24 L HA 0.156 4.496 4.340 -0.001 0.000 0.246 24 L C 2.452 179.235 176.870 -0.144 0.000 1.153 24 L CA -0.193 54.506 54.840 -0.234 0.000 0.956 24 L CB 0.385 42.205 42.059 -0.399 0.000 1.270 24 L HN 0.218 nan 8.230 nan 0.000 0.528 25 V N 0.686 120.558 119.914 -0.071 0.000 2.255 25 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 25 V C 2.578 178.673 176.094 0.002 0.000 1.051 25 V CA 2.405 64.692 62.300 -0.023 0.000 1.018 25 V CB -1.043 30.776 31.823 -0.008 0.000 0.641 25 V HN 0.593 nan 8.190 nan 0.000 0.445 26 G N -0.407 108.390 108.800 -0.006 0.000 2.422 26 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 26 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 26 G C 1.490 176.401 174.900 0.019 0.000 1.140 26 G CA 0.972 46.083 45.100 0.018 0.000 0.775 26 G HN 0.573 nan 8.290 nan 0.000 0.545 27 E N 0.737 120.924 120.200 -0.021 0.000 2.077 27 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 27 E C 2.323 178.930 176.600 0.012 0.000 0.989 27 E CA 0.952 57.343 56.400 -0.015 0.000 0.800 27 E CB -0.390 29.253 29.700 -0.095 0.000 0.746 27 E HN 0.488 nan 8.360 nan 0.000 0.452 28 I N 0.162 120.736 120.570 0.008 0.000 2.202 28 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 28 I C 2.365 178.595 176.117 0.188 0.000 1.091 28 I CA 0.983 62.334 61.300 0.085 0.000 1.368 28 I CB -0.224 37.832 38.000 0.093 0.000 1.058 28 I HN 0.176 nan 8.210 nan 0.000 0.410 29 I N 0.753 121.437 120.570 0.189 0.000 2.163 29 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 29 I C 2.759 179.007 176.117 0.218 0.000 1.085 29 I CA 1.435 62.906 61.300 0.284 0.000 1.347 29 I CB -0.471 37.664 38.000 0.224 0.000 1.044 29 I HN 0.202 nan 8.210 nan 0.000 0.408 30 A N 0.616 123.503 122.820 0.113 0.000 1.972 30 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 30 A C 2.360 179.946 177.584 0.002 0.000 1.169 30 A CA 1.421 53.495 52.037 0.062 0.000 0.635 30 A CB -0.553 18.469 19.000 0.036 0.000 0.810 30 A HN 0.334 nan 8.150 nan 0.000 0.446 31 R N -1.965 118.500 120.500 -0.059 0.000 2.096 31 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 31 R C 1.844 177.960 176.300 -0.307 0.000 1.127 31 R CA 1.794 57.765 56.100 -0.215 0.000 0.968 31 R CB -0.384 29.712 30.300 -0.341 0.000 0.861 31 R HN 0.693 nan 8.270 nan 0.000 0.440 32 Y N 0.528 120.735 120.300 -0.156 0.000 2.337 32 Y HA -0.050 4.499 4.550 -0.000 0.000 0.293 32 Y C 2.076 177.883 175.900 -0.155 0.000 1.123 32 Y CA 0.848 58.777 58.100 -0.285 0.000 1.201 32 Y CB -0.014 37.903 38.460 -0.905 0.000 1.011 32 Y HN 0.082 nan 8.280 nan 0.000 0.545 33 E N 0.374 120.643 120.200 0.116 0.000 2.072 33 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 33 E C 1.905 178.512 176.600 0.011 0.000 0.985 33 E CA 1.120 57.602 56.400 0.136 0.000 0.801 33 E CB -0.116 29.674 29.700 0.149 0.000 0.750 33 E HN 0.438 nan 8.360 nan 0.000 0.452 34 K N 0.770 121.147 120.400 -0.038 0.000 2.148 34 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 34 K C 2.085 178.596 176.600 -0.148 0.000 1.050 34 K CA 0.914 57.153 56.287 -0.081 0.000 0.942 34 K CB -0.007 32.444 32.500 -0.080 0.000 0.724 34 K HN -0.144 nan 8.250 nan 0.000 0.446 35 K N -0.021 120.253 120.400 -0.211 0.000 2.211 35 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 35 K C 1.001 177.317 176.600 -0.472 0.000 1.050 35 K CA 1.629 57.703 56.287 -0.355 0.000 0.945 35 K CB 0.086 32.327 32.500 -0.433 0.000 0.732 35 K HN 0.280 nan 8.250 nan 0.000 0.451 36 G N -1.682 106.906 108.800 -0.353 0.000 2.192 36 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.193 36 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.193 36 G C -0.254 174.543 174.900 -0.171 0.000 0.999 36 G CA -0.187 44.736 45.100 -0.295 0.000 0.659 36 G HN 0.106 nan 8.290 nan 0.000 0.503 37 F N 0.858 120.858 119.950 0.083 0.000 2.418 37 F HA 0.588 5.114 4.527 -0.001 0.000 0.341 37 F C 0.935 176.936 175.800 0.335 0.000 1.120 37 F CA -1.089 57.027 58.000 0.194 0.000 1.232 37 F CB 1.420 40.499 39.000 0.132 0.000 1.175 37 F HN -0.045 nan 8.300 nan 0.000 0.569 38 V N 4.544 124.772 119.914 0.523 0.000 2.427 38 V HA 0.223 4.343 4.120 -0.001 0.000 0.286 38 V C -0.300 175.861 176.094 0.110 0.000 1.034 38 V CA -0.929 61.550 62.300 0.298 0.000 0.893 38 V CB 1.555 33.485 31.823 0.178 0.000 0.982 38 V HN 0.456 nan 8.190 nan 0.000 0.452 39 L N 6.472 127.622 121.223 -0.121 0.000 2.369 39 L HA 0.265 4.604 4.340 -0.001 0.000 0.279 39 L C 0.825 177.504 176.870 -0.319 0.000 1.108 39 L CA 0.612 55.120 54.840 -0.553 0.000 0.852 39 L CB 1.274 43.066 42.059 -0.445 0.000 1.169 39 L HN 0.628 nan 8.230 nan 0.000 0.452 40 V N 1.959 121.657 119.914 -0.362 0.000 3.605 40 V HA 0.675 4.795 4.120 -0.001 0.000 0.284 40 V C 0.580 176.483 176.094 -0.317 0.000 1.386 40 V CA 0.544 62.693 62.300 -0.253 0.000 1.053 40 V CB 0.018 31.729 31.823 -0.187 0.000 0.857 40 V HN 0.768 nan 8.190 nan 0.000 0.436 41 G N 0.500 109.034 108.800 -0.444 0.000 2.746 41 G HA2 0.664 4.623 3.960 -0.001 0.000 0.297 41 G HA3 0.664 4.623 3.960 -0.001 0.000 0.297 41 G C -2.151 172.601 174.900 -0.246 0.000 1.426 41 G CA -0.542 44.252 45.100 -0.510 0.000 0.989 41 G HN 0.569 nan 8.290 nan 0.000 0.520 42 L N 1.269 122.566 121.223 0.122 0.000 2.641 42 L HA 0.828 5.168 4.340 -0.001 0.000 0.261 42 L C -0.972 176.033 176.870 0.226 0.000 0.926 42 L CA -0.613 54.326 54.840 0.165 0.000 0.917 42 L CB 1.875 43.931 42.059 -0.005 0.000 1.361 42 L HN 0.896 nan 8.230 nan 0.000 0.417 43 K N 3.060 123.571 120.400 0.184 0.000 2.597 43 K HA 0.533 4.852 4.320 -0.001 0.000 0.282 43 K C -1.873 174.748 176.600 0.036 0.000 0.975 43 K CA -0.952 55.382 56.287 0.078 0.000 0.867 43 K CB 1.828 34.340 32.500 0.020 0.000 1.465 43 K HN 0.598 nan 8.250 nan 0.000 0.417 44 Q N 2.439 122.251 119.800 0.021 0.000 2.316 44 Q HA 0.645 4.985 4.340 -0.001 0.000 0.264 44 Q C -1.331 174.676 176.000 0.012 0.000 0.987 44 Q CA -0.928 54.885 55.803 0.017 0.000 0.852 44 Q CB 1.348 30.092 28.738 0.011 0.000 1.287 44 Q HN 0.691 nan 8.270 nan 0.000 0.448 45 L N -0.129 121.111 121.223 0.027 0.000 2.540 45 L HA 0.710 5.049 4.340 -0.001 0.000 0.256 45 L C -1.467 175.413 176.870 0.017 0.000 1.001 45 L CA -1.226 53.621 54.840 0.012 0.000 0.843 45 L CB 1.732 43.794 42.059 0.004 0.000 1.436 45 L HN 0.286 nan 8.230 nan 0.000 0.410 46 V N 1.757 121.661 119.914 -0.015 0.000 2.333 46 V HA 0.395 4.514 4.120 -0.001 0.000 0.274 46 V C -1.940 174.122 176.094 -0.053 0.000 1.028 46 V CA -1.300 60.983 62.300 -0.027 0.000 0.851 46 V CB 0.645 32.446 31.823 -0.036 0.000 1.000 46 V HN 0.684 nan 8.190 nan 0.000 0.456 47 P HA 0.110 nan 4.420 nan 0.000 0.267 47 P C 0.124 177.339 177.300 -0.141 0.000 1.200 47 P CA 0.223 63.237 63.100 -0.144 0.000 0.772 47 P CB 0.414 32.053 31.700 -0.102 0.000 0.855 48 T N 0.821 115.261 114.554 -0.189 0.000 2.918 48 T HA 0.110 4.460 4.350 -0.001 0.000 0.283 48 T C 1.322 175.947 174.700 -0.125 0.000 1.001 48 T CA -0.611 61.406 62.100 -0.140 0.000 1.041 48 T CB 0.476 69.253 68.868 -0.152 0.000 1.028 48 T HN 0.382 nan 8.240 nan 0.000 0.511 49 K N 1.315 121.665 120.400 -0.083 0.000 2.152 49 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 49 K C 1.235 177.802 176.600 -0.056 0.000 1.048 49 K CA 1.705 57.956 56.287 -0.060 0.000 0.933 49 K CB -0.003 32.474 32.500 -0.038 0.000 0.721 49 K HN 0.496 nan 8.250 nan 0.000 0.447 50 D N 0.812 121.169 120.400 -0.072 0.000 2.117 50 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 50 D C 1.866 178.103 176.300 -0.106 0.000 0.987 50 D CA 0.784 54.743 54.000 -0.067 0.000 0.829 50 D CB -0.132 40.620 40.800 -0.080 0.000 0.961 50 D HN 0.158 nan 8.370 nan 0.000 0.460 51 L N 1.047 122.150 121.223 -0.200 0.000 1.994 51 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 51 L C 2.172 178.898 176.870 -0.239 0.000 1.071 51 L CA 1.990 56.620 54.840 -0.349 0.000 0.745 51 L CB -0.950 40.752 42.059 -0.596 0.000 0.892 51 L HN -0.025 nan 8.230 nan 0.000 0.431 52 A N -0.652 122.079 122.820 -0.149 0.000 1.892 52 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 52 A C 2.174 179.840 177.584 0.136 0.000 1.188 52 A CA 2.154 54.205 52.037 0.023 0.000 0.631 52 A CB -0.802 18.208 19.000 0.018 0.000 0.822 52 A HN 0.647 nan 8.150 nan 0.000 0.447 53 E N -0.232 120.025 120.200 0.095 0.000 2.150 53 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 53 E C 2.266 179.023 176.600 0.262 0.000 0.985 53 E CA 1.221 57.774 56.400 0.255 0.000 0.814 53 E CB -0.119 29.734 29.700 0.254 0.000 0.752 53 E HN 0.634 nan 8.360 nan 0.000 0.466 54 S N 0.101 115.864 115.700 0.106 0.000 2.377 54 S HA -0.140 4.330 4.470 -0.001 0.000 0.223 54 S C 1.786 176.415 174.600 0.048 0.000 1.030 54 S CA 1.010 59.239 58.200 0.050 0.000 0.970 54 S CB -0.276 62.905 63.200 -0.033 0.000 0.830 54 S HN 0.363 nan 8.310 nan 0.000 0.473 55 H N 0.593 119.628 119.070 -0.060 0.000 2.319 55 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 55 H C 0.417 175.680 175.328 -0.108 0.000 1.092 55 H CA 1.638 57.613 56.048 -0.121 0.000 1.302 55 H CB -0.212 29.451 29.762 -0.164 0.000 1.373 55 H HN 0.373 nan 8.280 nan 0.000 0.497 56 Y N 0.003 120.394 120.300 0.151 0.000 2.746 56 Y HA 0.427 4.977 4.550 -0.001 0.000 0.312 56 Y C 1.749 177.827 175.900 0.297 0.000 1.117 56 Y CA 0.104 58.351 58.100 0.244 0.000 1.324 56 Y CB -0.442 38.293 38.460 0.459 0.000 1.173 56 Y HN 0.384 nan 8.280 nan 0.000 0.529 57 A N 0.372 123.325 122.820 0.221 0.000 1.978 57 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 57 A C 2.163 179.709 177.584 -0.063 0.000 1.170 57 A CA 1.901 53.989 52.037 0.084 0.000 0.636 57 A CB -0.386 18.625 19.000 0.019 0.000 0.810 57 A HN 0.661 nan 8.150 nan 0.000 0.448 58 E N -1.151 118.976 120.200 -0.122 0.000 2.409 58 E HA -0.204 4.145 4.350 -0.001 0.000 0.198 58 E C 0.740 177.168 176.600 -0.286 0.000 1.024 58 E CA 1.166 57.426 56.400 -0.233 0.000 0.861 58 E CB -0.396 29.130 29.700 -0.290 0.000 0.788 58 E HN 0.762 nan 8.360 nan 0.000 0.521 59 H N 1.051 120.131 119.070 0.016 0.000 2.594 59 H HA 0.127 4.683 4.556 -0.001 0.000 0.279 59 H C 1.404 176.466 175.328 -0.443 0.000 1.042 59 H CA 0.697 56.698 56.048 -0.078 0.000 1.177 59 H CB 0.408 30.265 29.762 0.160 0.000 1.524 59 H HN 0.356 nan 8.280 nan 0.000 0.537 60 K N 1.187 121.167 120.400 -0.699 0.000 2.360 60 K HA -0.126 4.194 4.320 -0.001 0.000 0.201 60 K C 0.884 177.038 176.600 -0.744 0.000 1.046 60 K CA 1.458 56.899 56.287 -1.411 0.000 0.940 60 K CB 0.103 32.006 32.500 -0.995 0.000 0.748 60 K HN 0.274 nan 8.250 nan 0.000 0.465 61 E N 0.382 120.335 120.200 -0.412 0.000 2.460 61 E HA 0.075 4.425 4.350 -0.001 0.000 0.200 61 E C -0.062 176.411 176.600 -0.212 0.000 1.011 61 E CA -0.323 55.928 56.400 -0.248 0.000 0.912 61 E CB 0.414 30.016 29.700 -0.163 0.000 0.953 61 E HN 0.163 nan 8.360 nan 0.000 0.494 62 R N 1.996 122.313 120.500 -0.304 0.000 2.543 62 R HA 0.056 4.396 4.340 -0.001 0.000 0.277 62 R C -1.450 174.632 176.300 -0.364 0.000 1.074 62 R CA -1.767 54.096 56.100 -0.395 0.000 1.076 62 R CB -0.177 29.640 30.300 -0.805 0.000 0.993 62 R HN 0.016 nan 8.270 nan 0.000 0.459 63 P HA -0.159 nan 4.420 nan 0.000 0.220 63 P C 0.839 178.152 177.300 0.021 0.000 1.144 63 P CA 1.424 64.502 63.100 -0.037 0.000 0.800 63 P CB -0.049 31.677 31.700 0.043 0.000 0.772 64 F N -3.371 116.621 119.950 0.070 0.000 2.776 64 F HA 0.258 4.785 4.527 -0.000 0.000 0.300 64 F C 1.935 177.784 175.800 0.081 0.000 1.116 64 F CA -0.914 57.112 58.000 0.042 0.000 1.375 64 F CB -1.529 37.460 39.000 -0.019 0.000 1.109 64 F HN -0.272 nan 8.300 nan 0.000 0.585 65 F N 2.454 122.218 119.950 -0.310 0.000 2.065 65 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 65 F C 2.435 178.253 175.800 0.030 0.000 1.112 65 F CA 1.928 59.852 58.000 -0.127 0.000 1.212 65 F CB -0.880 38.008 39.000 -0.186 0.000 0.975 65 F HN 0.094 nan 8.300 nan 0.000 0.476 66 G N -0.479 108.381 108.800 0.100 0.000 2.529 66 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.219 66 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.219 66 G C 1.894 176.782 174.900 -0.021 0.000 1.177 66 G CA 0.853 45.959 45.100 0.009 0.000 0.773 66 G HN 0.658 nan 8.290 nan 0.000 0.573 67 G N 0.178 109.007 108.800 0.050 0.000 2.443 67 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.219 67 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.219 67 G C 1.683 176.640 174.900 0.095 0.000 1.131 67 G CA 0.979 46.121 45.100 0.070 0.000 0.775 67 G HN 0.412 nan 8.290 nan 0.000 0.547 68 L N 0.817 122.084 121.223 0.074 0.000 2.023 68 L HA 0.083 4.422 4.340 -0.001 0.000 0.205 68 L C 2.867 179.777 176.870 0.067 0.000 1.073 68 L CA 1.446 56.335 54.840 0.081 0.000 0.745 68 L CB -0.786 41.277 42.059 0.007 0.000 0.900 68 L HN 0.052 nan 8.230 nan 0.000 0.435 69 V N -0.729 119.110 119.914 -0.125 0.000 2.332 69 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 69 V C 2.829 178.904 176.094 -0.033 0.000 1.055 69 V CA 1.862 64.082 62.300 -0.133 0.000 1.038 69 V CB -0.793 30.766 31.823 -0.439 0.000 0.651 69 V HN 0.663 nan 8.190 nan 0.000 0.450 70 S N -0.589 115.106 115.700 -0.009 0.000 2.368 70 S HA -0.219 4.251 4.470 -0.001 0.000 0.225 70 S C 1.923 176.575 174.600 0.088 0.000 1.030 70 S CA 1.984 60.204 58.200 0.034 0.000 0.999 70 S CB -0.410 62.819 63.200 0.048 0.000 0.844 70 S HN 0.599 nan 8.310 nan 0.000 0.459 71 F N 1.463 121.418 119.950 0.008 0.000 2.128 71 F HA 0.112 4.638 4.527 -0.001 0.000 0.295 71 F C 1.750 177.585 175.800 0.058 0.000 1.100 71 F CA 0.914 58.931 58.000 0.028 0.000 1.260 71 F CB -0.650 38.366 39.000 0.026 0.000 1.009 71 F HN 0.213 nan 8.300 nan 0.000 0.476 72 I N 0.825 121.277 120.570 -0.197 0.000 2.567 72 I HA -0.215 3.955 4.170 -0.001 0.000 0.257 72 I C 2.265 178.287 176.117 -0.160 0.000 1.184 72 I CA 1.964 63.141 61.300 -0.206 0.000 1.451 72 I CB -0.860 37.249 38.000 0.181 0.000 1.089 72 I HN 0.439 nan 8.210 nan 0.000 0.441 73 T N -3.886 110.600 114.554 -0.113 0.000 3.069 73 T HA 0.070 4.420 4.350 -0.001 0.000 0.252 73 T C 1.675 176.323 174.700 -0.087 0.000 1.053 73 T CA 0.478 62.528 62.100 -0.083 0.000 0.964 73 T CB -0.491 68.344 68.868 -0.055 0.000 1.005 73 T HN 0.334 nan 8.240 nan 0.000 0.532 74 S N 0.247 115.875 115.700 -0.120 0.000 2.561 74 S HA 0.495 4.965 4.470 -0.001 0.000 0.225 74 S C 1.058 175.615 174.600 -0.072 0.000 0.977 74 S CA 0.048 58.207 58.200 -0.068 0.000 0.926 74 S CB -0.201 62.988 63.200 -0.018 0.000 0.769 74 S HN 0.915 nan 8.310 nan 0.000 0.533 75 G N 0.453 109.187 108.800 -0.109 0.000 2.488 75 G HA2 0.537 4.496 3.960 -0.001 0.000 0.301 75 G HA3 0.537 4.496 3.960 -0.001 0.000 0.301 75 G C -3.618 171.241 174.900 -0.069 0.000 1.339 75 G CA -1.201 43.855 45.100 -0.074 0.000 0.803 75 G HN 0.058 nan 8.290 nan 0.000 0.482 76 P HA 0.476 nan 4.420 nan 0.000 0.272 76 P C -0.615 176.672 177.300 -0.022 0.000 1.223 76 P CA -0.300 62.788 63.100 -0.020 0.000 0.784 76 P CB 1.456 33.149 31.700 -0.012 0.000 0.923 77 V N 2.458 122.377 119.914 0.010 0.000 2.789 77 V HA 0.391 4.510 4.120 -0.001 0.000 0.311 77 V C -0.428 175.670 176.094 0.008 0.000 1.073 77 V CA -0.859 61.448 62.300 0.011 0.000 0.921 77 V CB 2.560 34.429 31.823 0.077 0.000 1.009 77 V HN 0.417 nan 8.190 nan 0.000 0.426 78 V N 3.812 123.708 119.914 -0.030 0.000 2.334 78 V HA 0.915 5.035 4.120 -0.001 0.000 0.281 78 V C 0.199 176.229 176.094 -0.106 0.000 1.016 78 V CA -0.175 62.105 62.300 -0.032 0.000 0.832 78 V CB 0.976 32.792 31.823 -0.011 0.000 0.999 78 V HN 1.141 nan 8.190 nan 0.000 0.439 79 A N 8.672 131.441 122.820 -0.086 0.000 2.331 79 A HA 0.924 5.243 4.320 -0.001 0.000 0.283 79 A C -0.106 177.509 177.584 0.051 0.000 1.142 79 A CA -0.379 51.554 52.037 -0.173 0.000 0.812 79 A CB 0.787 19.782 19.000 -0.010 0.000 1.074 79 A HN 1.684 nan 8.150 nan 0.000 0.497 80 M N 1.895 121.405 119.600 -0.149 0.000 2.578 80 M HA 0.719 5.199 4.480 -0.001 0.000 0.276 80 M C -1.762 174.360 176.300 -0.297 0.000 1.245 80 M CA -0.842 54.386 55.300 -0.120 0.000 0.871 80 M CB 1.773 34.257 32.600 -0.193 0.000 1.722 80 M HN 0.974 nan 8.290 nan 0.000 0.473 81 V N 1.679 121.330 119.914 -0.439 0.000 2.577 81 V HA 0.730 4.850 4.120 -0.001 0.000 0.303 81 V C -2.149 173.674 176.094 -0.452 0.000 1.042 81 V CA -0.243 61.843 62.300 -0.357 0.000 0.872 81 V CB 1.936 33.573 31.823 -0.309 0.000 0.998 81 V HN 0.849 nan 8.190 nan 0.000 0.423 82 F N 3.851 123.657 119.950 -0.239 0.000 2.458 82 F HA 0.701 5.228 4.527 -0.000 0.000 0.330 82 F C 0.320 176.013 175.800 -0.179 0.000 1.082 82 F CA -0.283 57.602 58.000 -0.191 0.000 0.995 82 F CB 1.995 40.840 39.000 -0.258 0.000 1.170 82 F HN 0.693 nan 8.300 nan 0.000 0.478 83 E N 1.090 121.358 120.200 0.114 0.000 2.256 83 E HA 0.741 5.090 4.350 -0.001 0.000 0.267 83 E C -0.664 176.070 176.600 0.222 0.000 0.892 83 E CA -0.728 55.717 56.400 0.075 0.000 0.775 83 E CB 2.174 31.905 29.700 0.051 0.000 1.207 83 E HN 0.850 nan 8.360 nan 0.000 0.420 84 G N 2.542 111.456 108.800 0.191 0.000 2.336 84 G HA2 0.027 3.987 3.960 -0.001 0.000 0.300 84 G HA3 0.027 3.987 3.960 -0.001 0.000 0.300 84 G C -1.500 173.590 174.900 0.316 0.000 1.375 84 G CA -0.987 44.380 45.100 0.446 0.000 0.885 84 G HN 0.514 nan 8.290 nan 0.000 0.599 85 K N 0.068 120.727 120.400 0.432 0.000 2.451 85 K HA 0.420 4.739 4.320 -0.001 0.000 0.280 85 K C 1.384 178.152 176.600 0.280 0.000 1.020 85 K CA 1.050 57.502 56.287 0.276 0.000 1.008 85 K CB 0.137 32.838 32.500 0.335 0.000 0.917 85 K HN 2.134 nan 8.250 nan 0.000 0.478 86 G N 2.855 111.740 108.800 0.141 0.000 2.337 86 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.290 86 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.290 86 G C 0.631 175.562 174.900 0.052 0.000 1.003 86 G CA 0.519 45.681 45.100 0.104 0.000 0.825 86 G HN 0.569 nan 8.290 nan 0.000 0.509 87 V N -0.639 119.213 119.914 -0.103 0.000 2.490 87 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 87 V C 2.759 178.689 176.094 -0.274 0.000 1.061 87 V CA 2.680 64.684 62.300 -0.493 0.000 1.064 87 V CB -0.118 31.235 31.823 -0.783 0.000 0.670 87 V HN 0.407 nan 8.190 nan 0.000 0.461 88 V N 0.462 120.298 119.914 -0.129 0.000 2.261 88 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 88 V C 2.771 178.847 176.094 -0.029 0.000 1.047 88 V CA 2.290 64.547 62.300 -0.071 0.000 1.015 88 V CB -1.224 30.584 31.823 -0.025 0.000 0.642 88 V HN 0.635 nan 8.190 nan 0.000 0.446 89 A N -0.924 121.898 122.820 0.003 0.000 1.968 89 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 89 A C 2.528 180.144 177.584 0.054 0.000 1.169 89 A CA 1.851 53.906 52.037 0.030 0.000 0.638 89 A CB -0.627 18.397 19.000 0.039 0.000 0.812 89 A HN 0.478 nan 8.150 nan 0.000 0.446 90 S N -0.135 115.614 115.700 0.082 0.000 2.383 90 S HA -0.015 4.455 4.470 -0.001 0.000 0.227 90 S C 2.130 176.833 174.600 0.172 0.000 1.026 90 S CA 1.479 59.776 58.200 0.162 0.000 0.981 90 S CB -0.411 62.992 63.200 0.339 0.000 0.818 90 S HN 0.773 nan 8.310 nan 0.000 0.472 91 A N 1.777 124.665 122.820 0.113 0.000 1.969 91 A HA 0.033 4.352 4.320 -0.001 0.000 0.218 91 A C 2.291 179.952 177.584 0.129 0.000 1.169 91 A CA 0.838 52.987 52.037 0.188 0.000 0.635 91 A CB -0.478 18.489 19.000 -0.054 0.000 0.810 91 A HN 0.472 nan 8.150 nan 0.000 0.445 92 R N -1.139 119.396 120.500 0.059 0.000 2.075 92 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 92 R C 2.046 178.378 176.300 0.053 0.000 1.126 92 R CA 1.312 57.439 56.100 0.044 0.000 0.963 92 R CB -0.768 29.550 30.300 0.030 0.000 0.858 92 R HN 0.514 nan 8.270 nan 0.000 0.435 93 L N 0.900 122.157 121.223 0.057 0.000 2.083 93 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 93 L C 2.207 179.095 176.870 0.030 0.000 1.083 93 L CA 1.658 56.523 54.840 0.042 0.000 0.752 93 L CB -0.274 41.812 42.059 0.045 0.000 0.899 93 L HN 0.113 nan 8.230 nan 0.000 0.433 94 M N -1.598 118.028 119.600 0.044 0.000 2.254 94 M HA -0.160 4.319 4.480 -0.001 0.000 0.265 94 M C 2.171 178.476 176.300 0.009 0.000 1.066 94 M CA 1.556 56.847 55.300 -0.014 0.000 1.123 94 M CB -0.250 32.294 32.600 -0.093 0.000 1.388 94 M HN 0.233 nan 8.290 nan 0.000 0.425 95 I N -0.307 120.305 120.570 0.070 0.000 2.286 95 I HA -0.090 4.080 4.170 -0.001 0.000 0.245 95 I C 1.478 177.625 176.117 0.049 0.000 1.104 95 I CA 1.137 62.485 61.300 0.079 0.000 1.397 95 I CB -0.352 37.697 38.000 0.081 0.000 1.072 95 I HN 0.517 nan 8.210 nan 0.000 0.417 96 G N 0.066 108.886 108.800 0.033 0.000 2.408 96 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.204 96 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.204 96 G C -0.419 174.496 174.900 0.024 0.000 1.186 96 G CA -0.266 44.846 45.100 0.020 0.000 1.139 96 G HN 0.385 nan 8.290 nan 0.000 0.563 97 V N -3.094 116.831 119.914 0.019 0.000 3.204 97 V HA 0.848 4.967 4.120 -0.001 0.000 0.316 97 V C 1.579 177.684 176.094 0.017 0.000 1.160 97 V CA 0.772 63.084 62.300 0.019 0.000 1.044 97 V CB 0.793 32.623 31.823 0.011 0.000 1.136 97 V HN 1.265 nan 8.190 nan 0.000 0.455 98 T N 0.489 115.050 114.554 0.012 0.000 2.720 98 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 98 T C 0.925 175.608 174.700 -0.030 0.000 1.037 98 T CA 2.134 64.230 62.100 -0.007 0.000 1.144 98 T CB -0.505 68.347 68.868 -0.028 0.000 0.864 98 T HN 0.822 nan 8.240 nan 0.000 0.444 99 N N 1.898 120.580 118.700 -0.030 0.000 2.406 99 N HA 0.086 4.826 4.740 -0.001 0.000 0.251 99 N C -2.251 173.246 175.510 -0.021 0.000 1.069 99 N CA -1.928 51.099 53.050 -0.037 0.000 0.947 99 N CB 1.665 40.130 38.487 -0.036 0.000 1.111 99 N HN -0.048 nan 8.380 nan 0.000 0.497 100 P HA -0.133 nan 4.420 nan 0.000 0.218 100 P C 1.173 178.464 177.300 -0.015 0.000 1.148 100 P CA 0.958 64.054 63.100 -0.005 0.000 0.822 100 P CB 0.271 31.974 31.700 0.005 0.000 0.784 101 L N -1.373 119.838 121.223 -0.020 0.000 2.265 101 L HA -0.101 4.239 4.340 -0.001 0.000 0.215 101 L C 2.111 178.968 176.870 -0.021 0.000 1.117 101 L CA 1.278 56.105 54.840 -0.022 0.000 0.782 101 L CB -0.781 41.264 42.059 -0.022 0.000 0.914 101 L HN -0.029 nan 8.230 nan 0.000 0.441 102 A N -1.614 121.195 122.820 -0.019 0.000 2.308 102 A HA 0.179 4.498 4.320 -0.001 0.000 0.217 102 A C 0.980 178.554 177.584 -0.016 0.000 1.216 102 A CA -0.087 51.940 52.037 -0.016 0.000 0.864 102 A CB 0.043 19.035 19.000 -0.013 0.000 0.902 102 A HN 0.207 nan 8.150 nan 0.000 0.499 103 S N 0.832 116.522 115.700 -0.017 0.000 2.537 103 S HA 0.556 5.026 4.470 -0.001 0.000 0.275 103 S C 0.516 175.098 174.600 -0.030 0.000 1.272 103 S CA -0.190 58.000 58.200 -0.018 0.000 1.050 103 S CB 1.203 64.396 63.200 -0.012 0.000 0.961 103 S HN 0.648 nan 8.310 nan 0.000 0.496 104 A N 4.985 127.787 122.820 -0.030 0.000 2.462 104 A HA 0.438 4.758 4.320 -0.001 0.000 0.243 104 A C -2.251 175.298 177.584 -0.059 0.000 1.076 104 A CA -1.245 50.769 52.037 -0.040 0.000 0.773 104 A CB -0.467 18.514 19.000 -0.033 0.000 1.010 104 A HN 0.513 nan 8.150 nan 0.000 0.493 105 P HA 0.241 nan 4.420 nan 0.000 0.265 105 P C 0.937 178.180 177.300 -0.094 0.000 1.193 105 P CA 1.423 64.466 63.100 -0.095 0.000 0.765 105 P CB 0.945 32.594 31.700 -0.085 0.000 0.823 106 G N 1.647 110.373 108.800 -0.124 0.000 2.339 106 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.209 106 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.209 106 G C 0.319 175.158 174.900 -0.103 0.000 1.015 106 G CA 0.244 45.279 45.100 -0.108 0.000 0.635 106 G HN 0.837 nan 8.290 nan 0.000 0.499 107 S N 0.296 115.944 115.700 -0.088 0.000 2.652 107 S HA 0.719 5.189 4.470 -0.001 0.000 0.270 107 S C 1.559 176.131 174.600 -0.048 0.000 1.243 107 S CA -0.111 58.054 58.200 -0.057 0.000 0.999 107 S CB 1.611 64.793 63.200 -0.030 0.000 0.973 107 S HN 0.359 nan 8.310 nan 0.000 0.544 108 I N 0.810 121.394 120.570 0.024 0.000 2.202 108 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 108 I C 2.909 179.129 176.117 0.171 0.000 1.091 108 I CA 1.219 62.611 61.300 0.154 0.000 1.368 108 I CB -0.329 37.781 38.000 0.184 0.000 1.058 108 I HN 0.671 nan 8.210 nan 0.000 0.410 109 R N 0.633 121.194 120.500 0.101 0.000 2.115 109 R HA -0.066 4.274 4.340 -0.001 0.000 0.230 109 R C 2.393 178.707 176.300 0.024 0.000 1.111 109 R CA 1.250 57.402 56.100 0.086 0.000 0.976 109 R CB -0.600 29.736 30.300 0.060 0.000 0.870 109 R HN 0.453 nan 8.270 nan 0.000 0.445 110 G N 1.062 109.847 108.800 -0.026 0.000 2.408 110 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 110 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 110 G C 0.850 175.664 174.900 -0.143 0.000 1.150 110 G CA 0.748 45.806 45.100 -0.070 0.000 0.776 110 G HN 0.194 nan 8.290 nan 0.000 0.542 111 D N -0.318 119.922 120.400 -0.267 0.000 2.234 111 D HA 0.057 4.696 4.640 -0.001 0.000 0.205 111 D C 1.390 177.307 176.300 -0.639 0.000 0.962 111 D CA 0.582 54.247 54.000 -0.559 0.000 0.855 111 D CB 0.022 40.242 40.800 -0.968 0.000 0.951 111 D HN 0.413 nan 8.370 nan 0.000 0.500 112 F N -0.407 119.538 119.950 -0.008 0.000 2.784 112 F HA 0.347 4.874 4.527 -0.000 0.000 0.323 112 F C 1.353 177.153 175.800 -0.001 0.000 1.085 112 F CA -0.381 57.618 58.000 -0.002 0.000 1.196 112 F CB 0.542 39.545 39.000 0.006 0.000 1.053 112 F HN -0.222 nan 8.300 nan 0.000 0.578 113 G N -0.393 108.491 108.800 0.140 0.000 2.511 113 G HA2 0.535 4.494 3.960 -0.001 0.000 0.318 113 G HA3 0.535 4.494 3.960 -0.001 0.000 0.318 113 G C -0.246 174.672 174.900 0.030 0.000 1.210 113 G CA -0.273 44.877 45.100 0.084 0.000 0.969 113 G HN -0.136 nan 8.290 nan 0.000 0.484 114 V N -0.477 119.444 119.914 0.011 0.000 3.408 114 V HA 0.211 4.331 4.120 -0.001 0.000 0.263 114 V C -0.396 175.681 176.094 -0.028 0.000 1.503 114 V CA 0.448 62.743 62.300 -0.009 0.000 1.046 114 V CB 1.114 32.934 31.823 -0.006 0.000 0.851 114 V HN 0.644 nan 8.190 nan 0.000 0.435 115 D N -0.956 119.420 120.400 -0.041 0.000 2.498 115 D HA 0.388 5.027 4.640 -0.001 0.000 0.247 115 D C 0.955 177.203 176.300 -0.087 0.000 1.070 115 D CA -0.155 53.804 54.000 -0.068 0.000 0.842 115 D CB 2.550 43.298 40.800 -0.087 0.000 1.361 115 D HN -0.136 nan 8.370 nan 0.000 0.484 116 V N 2.845 122.697 119.914 -0.102 0.000 2.392 116 V HA -0.072 4.048 4.120 -0.001 0.000 0.249 116 V C 2.232 178.225 176.094 -0.169 0.000 1.059 116 V CA 2.162 64.384 62.300 -0.129 0.000 1.051 116 V CB -0.684 31.041 31.823 -0.164 0.000 0.658 116 V HN 0.741 nan 8.190 nan 0.000 0.455 117 G N -0.279 108.403 108.800 -0.195 0.000 2.650 117 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.214 117 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.214 117 G C 1.008 175.685 174.900 -0.372 0.000 1.136 117 G CA -0.003 44.940 45.100 -0.262 0.000 0.789 117 G HN 0.367 nan 8.290 nan 0.000 0.536 118 R N 0.929 121.271 120.500 -0.263 0.000 2.738 118 R HA 0.137 4.477 4.340 -0.001 0.000 0.280 118 R C -0.141 176.124 176.300 -0.059 0.000 1.456 118 R CA -0.418 55.538 56.100 -0.239 0.000 1.612 118 R CB 0.107 30.283 30.300 -0.206 0.000 1.286 118 R HN 0.391 nan 8.270 nan 0.000 0.660 119 N N 0.788 119.487 118.700 -0.003 0.000 2.279 119 N HA 0.064 4.804 4.740 -0.001 0.000 0.226 119 N C 0.851 176.425 175.510 0.107 0.000 1.126 119 N CA -0.373 52.706 53.050 0.049 0.000 0.846 119 N CB -0.065 38.441 38.487 0.030 0.000 1.050 119 N HN 0.410 nan 8.380 nan 0.000 0.502 120 I N -1.821 118.830 120.570 0.134 0.000 4.172 120 I HA -0.362 3.808 4.170 -0.001 0.000 0.099 120 I C 0.227 176.425 176.117 0.136 0.000 0.511 120 I CA 1.754 63.135 61.300 0.135 0.000 1.179 120 I CB -0.863 37.203 38.000 0.110 0.000 1.046 120 I HN 0.404 nan 8.210 nan 0.000 0.184 121 I N -1.244 119.413 120.570 0.145 0.000 2.913 121 I HA 0.527 4.697 4.170 -0.001 0.000 0.302 121 I C -0.848 175.370 176.117 0.169 0.000 1.246 121 I CA -0.714 60.662 61.300 0.127 0.000 1.010 121 I CB 2.000 40.057 38.000 0.096 0.000 1.259 121 I HN 0.198 nan 8.210 nan 0.000 0.434 122 H N 4.455 123.583 119.070 0.096 0.000 2.572 122 H HA 0.837 5.393 4.556 -0.000 0.000 0.359 122 H C -0.958 174.416 175.328 0.077 0.000 1.134 122 H CA -0.299 55.850 56.048 0.168 0.000 1.187 122 H CB 2.060 31.991 29.762 0.282 0.000 1.597 122 H HN 0.732 nan 8.280 nan 0.000 0.524 123 G N 2.239 110.521 108.800 -0.864 0.000 2.638 123 G HA2 0.399 4.358 3.960 -0.001 0.000 0.302 123 G HA3 0.399 4.358 3.960 -0.001 0.000 0.302 123 G C -1.072 173.515 174.900 -0.523 0.000 1.365 123 G CA -0.856 43.913 45.100 -0.552 0.000 0.987 123 G HN 0.687 nan 8.290 nan 0.000 0.495 124 S N 0.385 116.001 115.700 -0.140 0.000 2.560 124 S HA 0.113 4.582 4.470 -0.001 0.000 0.284 124 S C 1.010 175.637 174.600 0.044 0.000 1.327 124 S CA 0.288 58.546 58.200 0.096 0.000 1.055 124 S CB 1.109 64.406 63.200 0.162 0.000 0.868 124 S HN 0.798 nan 8.310 nan 0.000 0.506 125 D N 0.042 120.499 120.400 0.095 0.000 2.339 125 D HA 0.084 4.724 4.640 -0.001 0.000 0.217 125 D C 0.430 176.765 176.300 0.057 0.000 1.050 125 D CA -0.011 54.033 54.000 0.073 0.000 0.856 125 D CB -0.012 40.848 40.800 0.100 0.000 0.922 125 D HN 0.400 nan 8.370 nan 0.000 0.518 126 S N -2.240 113.493 115.700 0.056 0.000 2.595 126 S HA 0.271 4.740 4.470 -0.001 0.000 0.270 126 S C 0.504 175.127 174.600 0.039 0.000 1.145 126 S CA -0.475 57.750 58.200 0.041 0.000 0.825 126 S CB 1.163 64.387 63.200 0.040 0.000 1.107 126 S HN -0.200 nan 8.310 nan 0.000 0.461 127 V N 1.668 121.598 119.914 0.028 0.000 2.343 127 V HA -0.162 3.957 4.120 -0.001 0.000 0.247 127 V C 2.554 178.666 176.094 0.029 0.000 1.051 127 V CA 2.536 64.850 62.300 0.024 0.000 1.036 127 V CB -1.211 30.622 31.823 0.016 0.000 0.654 127 V HN 0.938 nan 8.190 nan 0.000 0.451 128 E N -0.085 120.132 120.200 0.028 0.000 2.077 128 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 128 E C 2.404 179.024 176.600 0.033 0.000 0.989 128 E CA 1.576 57.991 56.400 0.025 0.000 0.800 128 E CB -0.269 29.443 29.700 0.020 0.000 0.746 128 E HN 0.482 nan 8.360 nan 0.000 0.452 129 S N 0.548 116.275 115.700 0.045 0.000 2.368 129 S HA -0.127 4.343 4.470 -0.001 0.000 0.224 129 S C 2.108 176.759 174.600 0.085 0.000 1.029 129 S CA 0.869 59.105 58.200 0.061 0.000 0.988 129 S CB -0.184 63.065 63.200 0.082 0.000 0.838 129 S HN 0.396 nan 8.310 nan 0.000 0.462 130 A N 2.719 125.592 122.820 0.089 0.000 1.883 130 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 130 A C 1.902 179.539 177.584 0.088 0.000 1.186 130 A CA 1.744 53.847 52.037 0.111 0.000 0.624 130 A CB -0.798 18.248 19.000 0.077 0.000 0.822 130 A HN 0.454 nan 8.150 nan 0.000 0.444 131 N N -0.522 118.212 118.700 0.056 0.000 2.149 131 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 131 N C 1.813 177.349 175.510 0.043 0.000 1.019 131 N CA 1.526 54.602 53.050 0.044 0.000 0.857 131 N CB -0.480 38.024 38.487 0.029 0.000 0.997 131 N HN 0.661 nan 8.380 nan 0.000 0.426 132 R N 1.225 121.747 120.500 0.038 0.000 2.066 132 R HA -0.024 4.316 4.340 -0.001 0.000 0.232 132 R C 1.639 177.958 176.300 0.032 0.000 1.131 132 R CA 1.271 57.387 56.100 0.027 0.000 0.955 132 R CB 0.030 30.339 30.300 0.017 0.000 0.851 132 R HN 0.280 nan 8.270 nan 0.000 0.432 133 E N 0.222 120.442 120.200 0.033 0.000 2.106 133 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 133 E C 2.046 178.590 176.600 -0.095 0.000 0.984 133 E CA 1.240 57.623 56.400 -0.027 0.000 0.806 133 E CB -0.041 29.631 29.700 -0.047 0.000 0.750 133 E HN 0.409 nan 8.360 nan 0.000 0.458 134 I N 1.139 121.731 120.570 0.037 0.000 2.226 134 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 134 I C 2.471 178.706 176.117 0.197 0.000 1.100 134 I CA 0.961 62.363 61.300 0.171 0.000 1.374 134 I CB -0.220 37.862 38.000 0.136 0.000 1.057 134 I HN 0.082 nan 8.210 nan 0.000 0.413 135 A N 0.260 123.145 122.820 0.109 0.000 2.014 135 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 135 A C 2.298 179.919 177.584 0.061 0.000 1.163 135 A CA 1.033 53.121 52.037 0.085 0.000 0.652 135 A CB -0.546 18.481 19.000 0.044 0.000 0.808 135 A HN 0.392 nan 8.150 nan 0.000 0.449 136 L N -2.609 118.641 121.223 0.046 0.000 2.131 136 L HA -0.097 4.243 4.340 -0.001 0.000 0.206 136 L C 2.155 178.943 176.870 -0.138 0.000 1.087 136 L CA 1.016 55.826 54.840 -0.051 0.000 0.767 136 L CB -0.098 41.930 42.059 -0.051 0.000 0.917 136 L HN 0.650 nan 8.230 nan 0.000 0.441 137 W N -1.868 119.311 121.300 -0.201 0.000 2.872 137 W HA 0.165 4.825 4.660 -0.000 0.000 0.266 137 W C 0.132 176.445 176.519 -0.343 0.000 1.276 137 W CA -0.421 56.761 57.345 -0.272 0.000 1.471 137 W CB 0.247 29.501 29.460 -0.342 0.000 1.071 137 W HN -0.197 nan 8.180 nan 0.000 0.619 138 F N 1.044 121.100 119.950 0.177 0.000 2.520 138 F HA 0.385 4.911 4.527 -0.001 0.000 0.322 138 F C 0.371 176.204 175.800 0.056 0.000 1.103 138 F CA -1.426 56.645 58.000 0.119 0.000 0.926 138 F CB 1.280 40.354 39.000 0.124 0.000 1.154 138 F HN -0.539 nan 8.300 nan 0.000 0.453 139 K N 3.872 124.401 120.400 0.215 0.000 2.185 139 K HA 0.261 4.581 4.320 -0.001 0.000 0.271 139 K C -1.919 174.768 176.600 0.145 0.000 1.013 139 K CA -1.404 54.959 56.287 0.126 0.000 0.943 139 K CB 0.691 33.235 32.500 0.073 0.000 0.998 139 K HN 0.222 nan 8.250 nan 0.000 0.468 140 P HA -0.288 nan 4.420 nan 0.000 0.218 140 P C 0.821 178.154 177.300 0.055 0.000 1.154 140 P CA 1.438 64.576 63.100 0.063 0.000 0.872 140 P CB 0.163 31.887 31.700 0.039 0.000 0.790 141 E N 0.038 120.272 120.200 0.057 0.000 2.478 141 E HA -0.160 4.189 4.350 -0.001 0.000 0.198 141 E C 1.115 177.752 176.600 0.061 0.000 1.046 141 E CA 1.012 57.439 56.400 0.046 0.000 0.870 141 E CB -0.770 28.952 29.700 0.036 0.000 0.818 141 E HN 0.414 nan 8.360 nan 0.000 0.527 142 E N 0.517 120.782 120.200 0.109 0.000 2.489 142 E HA 0.199 4.549 4.350 -0.001 0.000 0.193 142 E C 0.099 176.749 176.600 0.084 0.000 1.057 142 E CA -0.066 56.430 56.400 0.159 0.000 0.866 142 E CB 0.327 30.230 29.700 0.338 0.000 0.916 142 E HN 0.216 nan 8.360 nan 0.000 0.500 143 L N 1.569 122.798 121.223 0.009 0.000 2.329 143 L HA 0.361 4.701 4.340 -0.001 0.000 0.279 143 L C -0.139 176.694 176.870 -0.061 0.000 1.014 143 L CA -0.814 53.970 54.840 -0.094 0.000 0.814 143 L CB 1.713 43.703 42.059 -0.115 0.000 1.257 143 L HN -0.053 nan 8.230 nan 0.000 0.424 144 L N 2.156 123.330 121.223 -0.081 0.000 2.453 144 L HA 0.063 4.402 4.340 -0.001 0.000 0.272 144 L C 1.360 178.205 176.870 -0.041 0.000 1.182 144 L CA 0.082 54.891 54.840 -0.051 0.000 0.858 144 L CB 1.061 43.087 42.059 -0.056 0.000 1.120 144 L HN 0.823 nan 8.230 nan 0.000 0.474 145 T N -1.491 113.050 114.554 -0.023 0.000 3.010 145 T HA 0.078 4.427 4.350 -0.001 0.000 0.252 145 T C 0.648 175.340 174.700 -0.013 0.000 1.047 145 T CA -0.018 62.072 62.100 -0.017 0.000 1.140 145 T CB 0.221 69.084 68.868 -0.009 0.000 0.885 145 T HN 0.392 nan 8.240 nan 0.000 0.464 146 E N 1.899 122.094 120.200 -0.009 0.000 2.115 146 E HA 0.518 4.868 4.350 -0.001 0.000 0.282 146 E C -1.174 175.426 176.600 0.000 0.000 0.987 146 E CA -0.251 56.147 56.400 -0.002 0.000 0.797 146 E CB 2.128 31.829 29.700 0.001 0.000 1.086 146 E HN 0.160 nan 8.360 nan 0.000 0.397 147 V N 3.800 123.718 119.914 0.007 0.000 2.513 147 V HA 0.330 4.450 4.120 -0.001 0.000 0.299 147 V C -0.634 175.483 176.094 0.039 0.000 1.035 147 V CA -0.868 61.444 62.300 0.020 0.000 0.889 147 V CB 1.715 33.552 31.823 0.024 0.000 0.988 147 V HN 0.509 nan 8.190 nan 0.000 0.440 148 K N 5.351 125.782 120.400 0.051 0.000 2.616 148 K HA 0.549 4.869 4.320 -0.001 0.000 0.241 148 K C -2.697 173.955 176.600 0.086 0.000 0.961 148 K CA -1.169 55.156 56.287 0.062 0.000 0.942 148 K CB 1.205 33.731 32.500 0.043 0.000 1.153 148 K HN 0.454 nan 8.250 nan 0.000 0.452 149 P HA 0.167 nan 4.420 nan 0.000 0.284 149 P C -0.661 176.693 177.300 0.091 0.000 1.258 149 P CA -0.646 62.540 63.100 0.144 0.000 0.824 149 P CB 0.818 32.687 31.700 0.283 0.000 1.038 150 N N 2.691 121.414 118.700 0.040 0.000 2.293 150 N HA -0.070 4.669 4.740 -0.001 0.000 0.253 150 N C -1.221 174.299 175.510 0.016 0.000 1.248 150 N CA -0.607 52.450 53.050 0.010 0.000 0.845 150 N CB 0.413 38.884 38.487 -0.026 0.000 1.073 150 N HN 0.278 nan 8.380 nan 0.000 0.464 151 P HA -0.017 nan 4.420 nan 0.000 0.242 151 P C -0.107 177.203 177.300 0.015 0.000 1.197 151 P CA 0.753 63.876 63.100 0.037 0.000 0.765 151 P CB 0.291 32.011 31.700 0.032 0.000 0.936 152 N N -0.516 118.171 118.700 -0.022 0.000 2.230 152 N HA 0.153 4.892 4.740 -0.001 0.000 0.202 152 N C 1.456 176.908 175.510 -0.096 0.000 1.119 152 N CA 0.057 53.081 53.050 -0.042 0.000 0.851 152 N CB 0.373 38.834 38.487 -0.044 0.000 0.990 152 N HN 0.266 nan 8.380 nan 0.000 0.497 153 L N -0.531 120.596 121.223 -0.159 0.000 2.298 153 L HA 0.120 4.459 4.340 -0.001 0.000 0.209 153 L C -0.209 176.375 176.870 -0.476 0.000 1.084 153 L CA 0.771 55.385 54.840 -0.378 0.000 0.816 153 L CB 0.073 41.782 42.059 -0.583 0.000 0.967 153 L HN 0.008 nan 8.230 nan 0.000 0.460 154 Y N -0.392 119.908 120.300 0.001 0.000 2.446 154 Y HA 0.361 4.910 4.550 -0.001 0.000 0.345 154 Y C 0.299 176.204 175.900 0.007 0.000 0.984 154 Y CA -1.547 56.558 58.100 0.009 0.000 1.058 154 Y CB 1.231 39.703 38.460 0.020 0.000 1.220 154 Y HN -0.104 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.313 120.200 0.188 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 155 E CA 0.000 56.461 56.400 0.101 0.000 0.976 155 E CB 0.000 29.746 29.700 0.076 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440