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_E DATA FIRST_RESID 7 DATA SEQUENCE NKERTFLAVK PDGVARGLVG EIIARYEKKG FVLVGLKQLV PTKDLAESHY DATA SEQUENCE AEHKERPFFG GLVSFITSGP VVAMVFEGKG VVASARLMIG VTNPLASAPG DATA SEQUENCE SIRGDFGVDV GRNIIGGSDS VESANREIAL WFKPEELLTE VKPNPNLYE 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.440 175.510 -0.116 0.000 1.280 7 N CA 0.000 52.912 53.050 -0.230 0.000 0.885 7 N CB 0.000 38.073 38.487 -0.690 0.000 1.341 8 K N 1.567 121.927 120.400 -0.067 0.000 2.358 8 K HA 0.162 4.481 4.320 -0.002 0.000 0.197 8 K C 0.252 176.842 176.600 -0.017 0.000 1.025 8 K CA 0.037 56.303 56.287 -0.035 0.000 1.104 8 K CB 0.621 33.099 32.500 -0.037 0.000 0.855 8 K HN 0.342 nan 8.250 nan 0.000 0.531 9 E N 1.181 121.375 120.200 -0.010 0.000 2.467 9 E HA -0.061 4.288 4.350 -0.002 0.000 0.264 9 E C -0.755 175.829 176.600 -0.026 0.000 1.020 9 E CA 0.510 56.903 56.400 -0.012 0.000 0.945 9 E CB 0.550 30.248 29.700 -0.004 0.000 0.942 9 E HN 0.054 nan 8.360 nan 0.000 0.449 10 R N 1.721 122.200 120.500 -0.036 0.000 2.771 10 R HA 0.435 4.774 4.340 -0.002 0.000 0.274 10 R C -0.999 175.271 176.300 -0.049 0.000 0.987 10 R CA -0.766 55.303 56.100 -0.052 0.000 0.908 10 R CB 2.384 32.657 30.300 -0.045 0.000 1.213 10 R HN 0.487 nan 8.270 nan 0.000 0.468 11 T N 0.808 115.321 114.554 -0.068 0.000 2.896 11 T HA 0.528 4.877 4.350 -0.002 0.000 0.297 11 T C -1.761 172.936 174.700 -0.004 0.000 1.108 11 T CA -0.553 61.524 62.100 -0.039 0.000 1.004 11 T CB 1.016 69.819 68.868 -0.108 0.000 1.159 11 T HN 0.355 nan 8.240 nan 0.000 0.499 12 F N 4.275 124.172 119.950 -0.088 0.000 2.420 12 F HA 0.760 5.286 4.527 -0.001 0.000 0.342 12 F C -1.483 174.235 175.800 -0.136 0.000 1.113 12 F CA -0.991 56.945 58.000 -0.108 0.000 1.059 12 F CB 0.657 39.608 39.000 -0.083 0.000 1.128 12 F HN 0.392 nan 8.300 nan 0.000 0.475 13 L N 6.123 126.681 121.223 -1.108 0.000 2.385 13 L HA 0.777 5.116 4.340 -0.002 0.000 0.273 13 L C -0.782 175.388 176.870 -1.168 0.000 0.990 13 L CA -1.105 53.221 54.840 -0.856 0.000 0.821 13 L CB 1.922 43.694 42.059 -0.478 0.000 1.279 13 L HN 0.774 nan 8.230 nan 0.000 0.412 14 A N 3.178 125.525 122.820 -0.788 0.000 2.311 14 A HA 0.672 4.990 4.320 -0.002 0.000 0.306 14 A C -0.640 176.808 177.584 -0.228 0.000 1.189 14 A CA -0.484 51.201 52.037 -0.587 0.000 0.791 14 A CB 1.321 19.993 19.000 -0.546 0.000 1.172 14 A HN 0.389 nan 8.150 nan 0.000 0.481 15 V N 4.584 124.405 119.914 -0.155 0.000 2.387 15 V HA 0.097 4.216 4.120 -0.002 0.000 0.260 15 V C 0.628 176.710 176.094 -0.020 0.000 1.054 15 V CA -0.094 62.178 62.300 -0.047 0.000 0.967 15 V CB 0.139 31.945 31.823 -0.028 0.000 1.036 15 V HN 0.904 nan 8.190 nan 0.000 0.481 16 K N 5.678 126.101 120.400 0.039 0.000 2.132 16 K HA 0.188 4.507 4.320 -0.002 0.000 0.240 16 K C -1.465 175.145 176.600 0.017 0.000 1.036 16 K CA -1.279 55.047 56.287 0.065 0.000 0.888 16 K CB 0.205 32.831 32.500 0.209 0.000 1.071 16 K HN 0.235 nan 8.250 nan 0.000 0.502 17 P HA -0.258 nan 4.420 nan 0.000 0.217 17 P C 0.543 177.853 177.300 0.016 0.000 1.151 17 P CA 1.581 64.575 63.100 -0.177 0.000 0.849 17 P CB 0.055 31.424 31.700 -0.553 0.000 0.787 18 D N -1.330 119.208 120.400 0.229 0.000 2.149 18 D HA -0.085 4.554 4.640 -0.002 0.000 0.201 18 D C 2.217 178.587 176.300 0.116 0.000 0.972 18 D CA 1.651 55.806 54.000 0.258 0.000 0.835 18 D CB -1.526 39.481 40.800 0.344 0.000 0.966 18 D HN 0.147 nan 8.370 nan 0.000 0.476 19 G N 0.953 109.809 108.800 0.093 0.000 2.418 19 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.217 19 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.217 19 G C 1.908 176.804 174.900 -0.007 0.000 1.158 19 G CA 1.151 46.266 45.100 0.025 0.000 0.771 19 G HN 0.296 nan 8.290 nan 0.000 0.545 20 V N 1.476 121.391 119.914 0.002 0.000 2.307 20 V HA -0.063 4.055 4.120 -0.002 0.000 0.245 20 V C 3.304 179.394 176.094 -0.007 0.000 1.045 20 V CA 1.881 64.175 62.300 -0.011 0.000 1.024 20 V CB -0.829 30.986 31.823 -0.014 0.000 0.651 20 V HN 0.446 nan 8.190 nan 0.000 0.449 21 A N 0.013 122.838 122.820 0.007 0.000 2.019 21 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 21 A C 2.241 179.830 177.584 0.009 0.000 1.164 21 A CA 1.473 53.518 52.037 0.014 0.000 0.644 21 A CB -0.444 18.577 19.000 0.036 0.000 0.805 21 A HN 0.546 nan 8.150 nan 0.000 0.449 22 R N -1.116 119.385 120.500 0.002 0.000 2.320 22 R HA 0.222 4.561 4.340 -0.002 0.000 0.211 22 R C 0.971 177.241 176.300 -0.050 0.000 0.931 22 R CA 0.412 56.503 56.100 -0.015 0.000 1.071 22 R CB -0.132 30.160 30.300 -0.014 0.000 1.025 22 R HN 0.607 nan 8.270 nan 0.000 0.495 23 G N 1.568 110.340 108.800 -0.047 0.000 2.295 23 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.287 23 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.287 23 G C 0.294 175.130 174.900 -0.107 0.000 1.055 23 G CA -0.047 45.018 45.100 -0.058 0.000 0.922 23 G HN 0.341 nan 8.290 nan 0.000 0.503 24 L N -0.583 120.558 121.223 -0.136 0.000 2.808 24 L HA 0.163 4.502 4.340 -0.002 0.000 0.246 24 L C 2.419 179.213 176.870 -0.126 0.000 1.153 24 L CA -0.249 54.459 54.840 -0.221 0.000 0.956 24 L CB 0.406 42.257 42.059 -0.348 0.000 1.270 24 L HN 0.215 nan 8.230 nan 0.000 0.528 25 V N 0.678 120.554 119.914 -0.063 0.000 2.261 25 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 25 V C 2.591 178.688 176.094 0.005 0.000 1.047 25 V CA 2.393 64.683 62.300 -0.017 0.000 1.015 25 V CB -0.977 30.843 31.823 -0.004 0.000 0.642 25 V HN 0.594 nan 8.190 nan 0.000 0.446 26 G N -0.287 108.510 108.800 -0.006 0.000 2.418 26 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.217 26 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.217 26 G C 1.482 176.389 174.900 0.012 0.000 1.158 26 G CA 1.050 46.158 45.100 0.014 0.000 0.771 26 G HN 0.560 nan 8.290 nan 0.000 0.545 27 E N 0.779 120.962 120.200 -0.029 0.000 2.058 27 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 27 E C 2.348 178.948 176.600 -0.001 0.000 0.997 27 E CA 1.154 57.537 56.400 -0.029 0.000 0.801 27 E CB -0.421 29.205 29.700 -0.124 0.000 0.746 27 E HN 0.519 nan 8.360 nan 0.000 0.450 28 I N 0.054 120.626 120.570 0.004 0.000 2.202 28 I HA -0.209 3.960 4.170 -0.002 0.000 0.242 28 I C 2.387 178.598 176.117 0.156 0.000 1.091 28 I CA 0.967 62.308 61.300 0.069 0.000 1.368 28 I CB -0.250 37.809 38.000 0.099 0.000 1.058 28 I HN 0.161 nan 8.210 nan 0.000 0.410 29 I N 0.889 121.566 120.570 0.178 0.000 2.208 29 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 29 I C 2.818 179.051 176.117 0.193 0.000 1.097 29 I CA 1.390 62.855 61.300 0.275 0.000 1.363 29 I CB -0.505 37.632 38.000 0.228 0.000 1.051 29 I HN 0.200 nan 8.210 nan 0.000 0.413 30 A N 0.874 123.753 122.820 0.097 0.000 1.908 30 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 30 A C 2.390 179.965 177.584 -0.015 0.000 1.181 30 A CA 1.580 53.646 52.037 0.049 0.000 0.627 30 A CB -0.602 18.415 19.000 0.027 0.000 0.818 30 A HN 0.331 nan 8.150 nan 0.000 0.445 31 R N -1.955 118.497 120.500 -0.080 0.000 2.091 31 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 31 R C 1.976 178.077 176.300 -0.332 0.000 1.136 31 R CA 1.895 57.860 56.100 -0.225 0.000 0.959 31 R CB -0.483 29.617 30.300 -0.334 0.000 0.856 31 R HN 0.676 nan 8.270 nan 0.000 0.437 32 Y N 0.774 120.958 120.300 -0.192 0.000 2.314 32 Y HA -0.091 4.459 4.550 -0.001 0.000 0.293 32 Y C 2.159 177.928 175.900 -0.219 0.000 1.129 32 Y CA 0.973 58.850 58.100 -0.372 0.000 1.201 32 Y CB -0.076 37.696 38.460 -1.147 0.000 0.999 32 Y HN 0.116 nan 8.280 nan 0.000 0.541 33 E N 0.221 120.458 120.200 0.061 0.000 2.047 33 E HA -0.187 4.161 4.350 -0.002 0.000 0.191 33 E C 1.953 178.559 176.600 0.009 0.000 0.987 33 E CA 1.155 57.628 56.400 0.123 0.000 0.799 33 E CB -0.102 29.684 29.700 0.144 0.000 0.752 33 E HN 0.426 nan 8.360 nan 0.000 0.449 34 K N 0.800 121.175 120.400 -0.041 0.000 2.147 34 K HA -0.167 4.152 4.320 -0.002 0.000 0.205 34 K C 2.078 178.593 176.600 -0.142 0.000 1.049 34 K CA 1.004 57.244 56.287 -0.079 0.000 0.936 34 K CB -0.029 32.422 32.500 -0.080 0.000 0.722 34 K HN -0.146 nan 8.250 nan 0.000 0.446 35 K N 0.016 120.298 120.400 -0.196 0.000 2.211 35 K HA -0.106 4.213 4.320 -0.002 0.000 0.203 35 K C 0.986 177.312 176.600 -0.457 0.000 1.050 35 K CA 1.557 57.647 56.287 -0.328 0.000 0.945 35 K CB 0.069 32.348 32.500 -0.368 0.000 0.732 35 K HN 0.292 nan 8.250 nan 0.000 0.451 36 G N -1.660 106.948 108.800 -0.320 0.000 2.184 36 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.206 36 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.206 36 G C -0.236 174.573 174.900 -0.153 0.000 0.995 36 G CA -0.147 44.784 45.100 -0.281 0.000 0.651 36 G HN 0.117 nan 8.290 nan 0.000 0.511 37 F N 0.824 120.827 119.950 0.088 0.000 2.399 37 F HA 0.609 5.135 4.527 -0.002 0.000 0.342 37 F C 0.901 176.913 175.800 0.354 0.000 1.106 37 F CA -1.130 56.992 58.000 0.203 0.000 1.196 37 F CB 1.554 40.639 39.000 0.142 0.000 1.163 37 F HN -0.049 nan 8.300 nan 0.000 0.547 38 V N 4.598 124.841 119.914 0.549 0.000 2.439 38 V HA 0.200 4.319 4.120 -0.002 0.000 0.282 38 V C -0.259 175.930 176.094 0.158 0.000 1.039 38 V CA -0.884 61.616 62.300 0.335 0.000 0.913 38 V CB 1.483 33.422 31.823 0.193 0.000 0.983 38 V HN 0.507 nan 8.190 nan 0.000 0.460 39 L N 6.784 127.965 121.223 -0.071 0.000 2.369 39 L HA 0.257 4.596 4.340 -0.002 0.000 0.279 39 L C 0.818 177.488 176.870 -0.333 0.000 1.108 39 L CA 0.621 55.116 54.840 -0.575 0.000 0.852 39 L CB 1.174 42.968 42.059 -0.442 0.000 1.169 39 L HN 0.623 nan 8.230 nan 0.000 0.452 40 V N 1.899 121.582 119.914 -0.386 0.000 3.528 40 V HA 0.690 4.808 4.120 -0.002 0.000 0.294 40 V C 0.550 176.437 176.094 -0.345 0.000 1.404 40 V CA 0.452 62.591 62.300 -0.268 0.000 1.065 40 V CB -0.118 31.587 31.823 -0.197 0.000 0.904 40 V HN 0.811 nan 8.190 nan 0.000 0.435 41 G N 0.551 109.063 108.800 -0.480 0.000 2.766 41 G HA2 0.646 4.605 3.960 -0.002 0.000 0.297 41 G HA3 0.646 4.605 3.960 -0.002 0.000 0.297 41 G C -2.158 172.514 174.900 -0.381 0.000 1.431 41 G CA -0.486 44.242 45.100 -0.620 0.000 1.042 41 G HN 0.563 nan 8.290 nan 0.000 0.542 42 L N 1.433 122.664 121.223 0.014 0.000 2.611 42 L HA 0.867 5.206 4.340 -0.002 0.000 0.260 42 L C -1.113 175.905 176.870 0.246 0.000 0.924 42 L CA -0.606 54.324 54.840 0.149 0.000 0.901 42 L CB 1.987 44.038 42.059 -0.013 0.000 1.369 42 L HN 0.919 nan 8.230 nan 0.000 0.415 43 K N 3.205 123.736 120.400 0.218 0.000 2.639 43 K HA 0.436 4.755 4.320 -0.002 0.000 0.279 43 K C -2.017 174.620 176.600 0.062 0.000 0.976 43 K CA -0.928 55.427 56.287 0.113 0.000 0.861 43 K CB 1.553 34.104 32.500 0.084 0.000 1.436 43 K HN 0.638 nan 8.250 nan 0.000 0.400 44 Q N 3.143 122.964 119.800 0.036 0.000 2.256 44 Q HA 0.689 5.028 4.340 -0.002 0.000 0.257 44 Q C -1.144 174.865 176.000 0.015 0.000 0.936 44 Q CA -0.867 54.951 55.803 0.025 0.000 0.903 44 Q CB 1.206 29.953 28.738 0.016 0.000 1.263 44 Q HN 0.683 nan 8.270 nan 0.000 0.440 45 L N -0.234 121.002 121.223 0.022 0.000 2.720 45 L HA 0.710 5.049 4.340 -0.002 0.000 0.261 45 L C -1.568 175.307 176.870 0.008 0.000 1.046 45 L CA -1.228 53.615 54.840 0.005 0.000 0.886 45 L CB 1.709 43.764 42.059 -0.007 0.000 1.493 45 L HN 0.327 nan 8.230 nan 0.000 0.407 46 V N 1.498 121.400 119.914 -0.020 0.000 2.294 46 V HA 0.417 4.535 4.120 -0.002 0.000 0.272 46 V C -2.032 174.029 176.094 -0.056 0.000 1.027 46 V CA -1.317 60.964 62.300 -0.032 0.000 0.823 46 V CB 0.706 32.504 31.823 -0.040 0.000 1.030 46 V HN 0.667 nan 8.190 nan 0.000 0.457 47 P HA 0.131 nan 4.420 nan 0.000 0.266 47 P C 0.248 177.463 177.300 -0.141 0.000 1.193 47 P CA 0.267 63.279 63.100 -0.146 0.000 0.770 47 P CB 0.325 31.959 31.700 -0.110 0.000 0.836 48 T N -1.197 113.243 114.554 -0.189 0.000 2.927 48 T HA 0.269 4.618 4.350 -0.002 0.000 0.281 48 T C 1.123 175.745 174.700 -0.130 0.000 0.998 48 T CA -0.839 61.178 62.100 -0.138 0.000 1.019 48 T CB 1.360 70.146 68.868 -0.136 0.000 1.061 48 T HN 0.342 nan 8.240 nan 0.000 0.518 49 K N 0.590 120.940 120.400 -0.084 0.000 2.032 49 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 49 K C 1.365 177.931 176.600 -0.057 0.000 1.048 49 K CA 2.217 58.469 56.287 -0.058 0.000 0.927 49 K CB -0.500 31.980 32.500 -0.033 0.000 0.712 49 K HN 0.701 nan 8.250 nan 0.000 0.441 50 D N 0.585 120.944 120.400 -0.069 0.000 2.144 50 D HA -0.163 4.475 4.640 -0.002 0.000 0.199 50 D C 1.752 177.988 176.300 -0.107 0.000 0.984 50 D CA 0.981 54.944 54.000 -0.061 0.000 0.834 50 D CB 0.005 40.766 40.800 -0.066 0.000 0.955 50 D HN 0.148 nan 8.370 nan 0.000 0.465 51 L N 0.647 121.747 121.223 -0.205 0.000 2.027 51 L HA -0.007 4.331 4.340 -0.002 0.000 0.206 51 L C 2.010 178.703 176.870 -0.294 0.000 1.074 51 L CA 1.709 56.332 54.840 -0.362 0.000 0.745 51 L CB -0.852 40.846 42.059 -0.600 0.000 0.898 51 L HN 0.011 nan 8.230 nan 0.000 0.433 52 A N -0.657 122.047 122.820 -0.194 0.000 1.902 52 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 52 A C 2.148 179.811 177.584 0.131 0.000 1.181 52 A CA 1.804 53.831 52.037 -0.016 0.000 0.623 52 A CB -0.670 18.347 19.000 0.029 0.000 0.818 52 A HN 0.639 nan 8.150 nan 0.000 0.443 53 E N -0.196 120.066 120.200 0.103 0.000 2.153 53 E HA -0.108 4.241 4.350 -0.002 0.000 0.194 53 E C 2.210 179.009 176.600 0.332 0.000 0.988 53 E CA 1.250 57.824 56.400 0.290 0.000 0.811 53 E CB -0.151 29.725 29.700 0.294 0.000 0.746 53 E HN 0.568 nan 8.360 nan 0.000 0.466 54 S N -0.015 115.774 115.700 0.149 0.000 2.387 54 S HA -0.141 4.328 4.470 -0.002 0.000 0.226 54 S C 1.765 176.436 174.600 0.118 0.000 1.026 54 S CA 0.941 59.200 58.200 0.098 0.000 0.972 54 S CB -0.221 62.981 63.200 0.003 0.000 0.814 54 S HN 0.356 nan 8.310 nan 0.000 0.477 55 H N 0.232 119.302 119.070 0.000 0.000 2.319 55 H HA -0.080 4.475 4.556 -0.002 0.000 0.299 55 H C 0.529 175.855 175.328 -0.003 0.000 1.092 55 H CA 1.713 57.745 56.048 -0.026 0.000 1.302 55 H CB -0.152 29.564 29.762 -0.076 0.000 1.373 55 H HN 0.389 nan 8.280 nan 0.000 0.497 56 Y N -0.182 120.282 120.300 0.274 0.000 2.683 56 Y HA 0.404 4.952 4.550 -0.002 0.000 0.297 56 Y C 1.875 177.990 175.900 0.358 0.000 1.147 56 Y CA 0.160 58.447 58.100 0.312 0.000 1.274 56 Y CB -0.446 38.285 38.460 0.452 0.000 1.143 56 Y HN 0.358 nan 8.280 nan 0.000 0.527 57 A N 0.573 123.571 122.820 0.297 0.000 1.986 57 A HA -0.296 4.023 4.320 -0.002 0.000 0.220 57 A C 2.166 179.733 177.584 -0.027 0.000 1.171 57 A CA 2.117 54.225 52.037 0.117 0.000 0.640 57 A CB -0.467 18.561 19.000 0.046 0.000 0.811 57 A HN 0.687 nan 8.150 nan 0.000 0.451 58 E N -1.407 118.750 120.200 -0.072 0.000 2.333 58 E HA -0.214 4.135 4.350 -0.002 0.000 0.198 58 E C 0.921 177.382 176.600 -0.232 0.000 1.007 58 E CA 1.327 57.609 56.400 -0.197 0.000 0.845 58 E CB -0.378 29.145 29.700 -0.294 0.000 0.766 58 E HN 0.745 nan 8.360 nan 0.000 0.507 59 H N 0.815 119.925 119.070 0.068 0.000 2.594 59 H HA 0.142 4.697 4.556 -0.002 0.000 0.279 59 H C 1.335 176.480 175.328 -0.304 0.000 1.042 59 H CA 0.737 56.776 56.048 -0.016 0.000 1.177 59 H CB 0.445 30.320 29.762 0.189 0.000 1.524 59 H HN 0.374 nan 8.280 nan 0.000 0.537 60 K N 0.836 120.905 120.400 -0.551 0.000 2.218 60 K HA -0.136 4.182 4.320 -0.002 0.000 0.205 60 K C 0.860 177.064 176.600 -0.660 0.000 1.046 60 K CA 1.437 56.958 56.287 -1.277 0.000 0.933 60 K CB 0.202 32.155 32.500 -0.912 0.000 0.728 60 K HN 0.008 nan 8.250 nan 0.000 0.454 61 E N 0.892 120.884 120.200 -0.346 0.000 2.479 61 E HA 0.073 4.422 4.350 -0.002 0.000 0.193 61 E C -0.053 176.431 176.600 -0.193 0.000 1.049 61 E CA 0.182 56.451 56.400 -0.218 0.000 0.870 61 E CB 0.315 29.929 29.700 -0.144 0.000 0.944 61 E HN 0.365 nan 8.360 nan 0.000 0.492 62 R N 1.388 121.727 120.500 -0.268 0.000 2.486 62 R HA 0.194 4.533 4.340 -0.002 0.000 0.286 62 R C -1.470 174.616 176.300 -0.356 0.000 0.999 62 R CA -1.605 54.255 56.100 -0.400 0.000 0.993 62 R CB 0.568 30.373 30.300 -0.825 0.000 1.084 62 R HN -0.156 nan 8.270 nan 0.000 0.487 63 P HA -0.160 nan 4.420 nan 0.000 0.222 63 P C 0.603 177.893 177.300 -0.015 0.000 1.147 63 P CA 1.379 64.428 63.100 -0.084 0.000 0.790 63 P CB 0.061 31.759 31.700 -0.004 0.000 0.780 64 F N -3.638 116.335 119.950 0.037 0.000 2.765 64 F HA 0.287 4.814 4.527 -0.001 0.000 0.302 64 F C 1.805 177.616 175.800 0.018 0.000 1.111 64 F CA -1.083 56.914 58.000 -0.005 0.000 1.359 64 F CB -1.533 37.422 39.000 -0.074 0.000 1.097 64 F HN -0.268 nan 8.300 nan 0.000 0.577 65 F N 2.447 122.297 119.950 -0.167 0.000 2.102 65 F HA 0.062 4.588 4.527 -0.002 0.000 0.298 65 F C 2.334 178.154 175.800 0.033 0.000 1.105 65 F CA 1.733 59.703 58.000 -0.050 0.000 1.239 65 F CB -0.860 38.098 39.000 -0.070 0.000 0.991 65 F HN 0.087 nan 8.300 nan 0.000 0.474 66 G N -0.456 108.352 108.800 0.013 0.000 2.442 66 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.219 66 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.219 66 G C 1.915 176.776 174.900 -0.064 0.000 1.141 66 G CA 0.760 45.816 45.100 -0.074 0.000 0.763 66 G HN 0.660 nan 8.290 nan 0.000 0.554 67 G N 0.724 109.528 108.800 0.006 0.000 2.402 67 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.216 67 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.216 67 G C 1.806 176.720 174.900 0.023 0.000 1.162 67 G CA 0.647 45.766 45.100 0.031 0.000 0.777 67 G HN 0.420 nan 8.290 nan 0.000 0.539 68 L N 0.210 121.397 121.223 -0.059 0.000 2.046 68 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 68 L C 2.998 179.864 176.870 -0.007 0.000 1.077 68 L CA 0.518 55.258 54.840 -0.165 0.000 0.747 68 L CB -0.447 41.230 42.059 -0.637 0.000 0.896 68 L HN 0.096 nan 8.230 nan 0.000 0.432 69 V N -1.095 118.754 119.914 -0.108 0.000 2.307 69 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 69 V C 2.562 178.674 176.094 0.029 0.000 1.045 69 V CA 1.980 64.260 62.300 -0.033 0.000 1.024 69 V CB -0.312 31.326 31.823 -0.307 0.000 0.651 69 V HN 0.359 nan 8.190 nan 0.000 0.449 70 S N -0.379 115.332 115.700 0.018 0.000 2.368 70 S HA -0.184 4.285 4.470 -0.002 0.000 0.225 70 S C 1.788 176.455 174.600 0.111 0.000 1.030 70 S CA 1.817 60.049 58.200 0.053 0.000 0.999 70 S CB -0.425 62.811 63.200 0.059 0.000 0.844 70 S HN 0.573 nan 8.310 nan 0.000 0.459 71 F N 1.684 121.648 119.950 0.024 0.000 2.163 71 F HA 0.114 4.640 4.527 -0.002 0.000 0.297 71 F C 1.865 177.716 175.800 0.085 0.000 1.094 71 F CA 0.740 58.768 58.000 0.047 0.000 1.290 71 F CB -0.337 38.688 39.000 0.041 0.000 1.017 71 F HN 0.114 nan 8.300 nan 0.000 0.483 72 I N 0.016 120.628 120.570 0.070 0.000 2.756 72 I HA -0.202 3.967 4.170 -0.002 0.000 0.262 72 I C 1.508 177.604 176.117 -0.036 0.000 1.225 72 I CA 1.696 63.016 61.300 0.033 0.000 1.472 72 I CB -0.287 37.906 38.000 0.322 0.000 1.094 72 I HN 0.354 nan 8.210 nan 0.000 0.454 73 T N -3.653 110.874 114.554 -0.046 0.000 3.092 73 T HA 0.097 4.446 4.350 -0.002 0.000 0.258 73 T C 1.570 176.218 174.700 -0.086 0.000 1.031 73 T CA 0.349 62.415 62.100 -0.058 0.000 0.925 73 T CB -0.158 68.687 68.868 -0.039 0.000 1.036 73 T HN 0.362 nan 8.240 nan 0.000 0.544 74 S N 0.163 115.774 115.700 -0.148 0.000 2.527 74 S HA 0.530 4.998 4.470 -0.002 0.000 0.222 74 S C 1.067 175.589 174.600 -0.129 0.000 0.985 74 S CA 0.128 58.251 58.200 -0.129 0.000 0.921 74 S CB -0.103 63.015 63.200 -0.136 0.000 0.772 74 S HN 0.918 nan 8.310 nan 0.000 0.529 75 G N 1.012 109.720 108.800 -0.153 0.000 2.428 75 G HA2 0.484 4.443 3.960 -0.002 0.000 0.304 75 G HA3 0.484 4.443 3.960 -0.002 0.000 0.304 75 G C -3.485 171.361 174.900 -0.090 0.000 1.303 75 G CA -1.015 44.020 45.100 -0.108 0.000 0.825 75 G HN 0.047 nan 8.290 nan 0.000 0.484 76 P HA 0.359 nan 4.420 nan 0.000 0.265 76 P C -0.581 176.699 177.300 -0.033 0.000 1.193 76 P CA 0.139 63.218 63.100 -0.034 0.000 0.765 76 P CB 1.481 33.167 31.700 -0.023 0.000 0.823 77 V N 3.902 123.816 119.914 0.001 0.000 2.789 77 V HA 0.250 4.368 4.120 -0.002 0.000 0.311 77 V C 0.061 176.166 176.094 0.019 0.000 1.073 77 V CA -0.821 61.487 62.300 0.015 0.000 0.921 77 V CB 2.667 34.540 31.823 0.083 0.000 1.009 77 V HN 0.237 nan 8.190 nan 0.000 0.426 78 V N 3.847 123.753 119.914 -0.012 0.000 2.328 78 V HA 0.682 4.801 4.120 -0.002 0.000 0.278 78 V C 0.457 176.514 176.094 -0.062 0.000 1.021 78 V CA -0.433 61.861 62.300 -0.009 0.000 0.838 78 V CB 1.383 33.203 31.823 -0.005 0.000 0.999 78 V HN 0.988 nan 8.190 nan 0.000 0.447 79 A N 7.681 130.493 122.820 -0.013 0.000 2.309 79 A HA 0.950 5.268 4.320 -0.002 0.000 0.298 79 A C -0.294 177.373 177.584 0.140 0.000 1.165 79 A CA -0.381 51.633 52.037 -0.040 0.000 0.821 79 A CB 0.583 19.656 19.000 0.123 0.000 1.102 79 A HN 0.846 nan 8.150 nan 0.000 0.500 80 M N 1.658 121.200 119.600 -0.096 0.000 2.575 80 M HA 0.610 5.088 4.480 -0.002 0.000 0.284 80 M C -1.410 174.719 176.300 -0.285 0.000 1.253 80 M CA -0.811 54.404 55.300 -0.143 0.000 0.861 80 M CB 2.365 34.846 32.600 -0.198 0.000 1.733 80 M HN 0.208 nan 8.290 nan 0.000 0.462 81 V N 1.668 121.309 119.914 -0.455 0.000 2.577 81 V HA 0.589 4.708 4.120 -0.002 0.000 0.303 81 V C -1.479 174.314 176.094 -0.502 0.000 1.042 81 V CA -0.428 61.642 62.300 -0.383 0.000 0.872 81 V CB 1.866 33.420 31.823 -0.448 0.000 0.998 81 V HN 0.656 nan 8.190 nan 0.000 0.423 82 F N 2.308 122.107 119.950 -0.251 0.000 2.522 82 F HA 0.615 5.141 4.527 -0.002 0.000 0.324 82 F C 0.276 175.970 175.800 -0.177 0.000 1.077 82 F CA -0.494 57.385 58.000 -0.201 0.000 0.944 82 F CB 2.015 40.845 39.000 -0.284 0.000 1.175 82 F HN 0.510 nan 8.300 nan 0.000 0.468 83 E N 1.397 121.676 120.200 0.131 0.000 2.212 83 E HA 0.736 5.085 4.350 -0.002 0.000 0.268 83 E C -0.641 176.109 176.600 0.251 0.000 0.902 83 E CA -0.687 55.769 56.400 0.093 0.000 0.779 83 E CB 1.991 31.725 29.700 0.057 0.000 1.172 83 E HN 0.856 nan 8.360 nan 0.000 0.409 84 G N 2.712 111.636 108.800 0.207 0.000 2.328 84 G HA2 0.021 3.980 3.960 -0.002 0.000 0.299 84 G HA3 0.021 3.980 3.960 -0.002 0.000 0.299 84 G C -1.474 173.625 174.900 0.332 0.000 1.435 84 G CA -1.027 44.347 45.100 0.456 0.000 0.865 84 G HN 0.521 nan 8.290 nan 0.000 0.601 85 K N 0.164 120.820 120.400 0.426 0.000 2.472 85 K HA 0.401 4.719 4.320 -0.002 0.000 0.280 85 K C 1.392 178.171 176.600 0.297 0.000 1.028 85 K CA 1.177 57.635 56.287 0.285 0.000 1.045 85 K CB -0.009 32.696 32.500 0.343 0.000 0.902 85 K HN 2.148 nan 8.250 nan 0.000 0.478 86 G N 2.997 111.889 108.800 0.153 0.000 2.296 86 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.282 86 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.282 86 G C 0.618 175.562 174.900 0.073 0.000 1.014 86 G CA 0.457 45.626 45.100 0.116 0.000 0.812 86 G HN 0.587 nan 8.290 nan 0.000 0.508 87 V N -0.652 119.219 119.914 -0.073 0.000 2.469 87 V HA -0.191 3.928 4.120 -0.002 0.000 0.251 87 V C 2.738 178.659 176.094 -0.289 0.000 1.064 87 V CA 2.693 64.692 62.300 -0.501 0.000 1.066 87 V CB -0.129 31.235 31.823 -0.764 0.000 0.667 87 V HN 0.415 nan 8.190 nan 0.000 0.461 88 V N 0.513 120.350 119.914 -0.129 0.000 2.237 88 V HA -0.227 3.891 4.120 -0.002 0.000 0.245 88 V C 2.803 178.885 176.094 -0.021 0.000 1.046 88 V CA 2.340 64.599 62.300 -0.068 0.000 1.007 88 V CB -1.299 30.510 31.823 -0.024 0.000 0.638 88 V HN 0.638 nan 8.190 nan 0.000 0.445 89 A N -0.885 121.942 122.820 0.011 0.000 1.930 89 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 89 A C 2.546 180.169 177.584 0.065 0.000 1.175 89 A CA 2.093 54.154 52.037 0.040 0.000 0.627 89 A CB -0.711 18.318 19.000 0.048 0.000 0.815 89 A HN 0.488 nan 8.150 nan 0.000 0.443 90 S N -0.260 115.494 115.700 0.090 0.000 2.368 90 S HA -0.033 4.436 4.470 -0.002 0.000 0.224 90 S C 2.191 176.899 174.600 0.180 0.000 1.029 90 S CA 1.541 59.845 58.200 0.173 0.000 0.988 90 S CB -0.473 62.948 63.200 0.367 0.000 0.838 90 S HN 0.808 nan 8.310 nan 0.000 0.462 91 A N 2.283 125.172 122.820 0.115 0.000 1.933 91 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 91 A C 2.281 179.963 177.584 0.164 0.000 1.175 91 A CA 1.168 53.325 52.037 0.200 0.000 0.628 91 A CB -0.561 18.413 19.000 -0.042 0.000 0.814 91 A HN 0.492 nan 8.150 nan 0.000 0.444 92 R N -1.026 119.528 120.500 0.090 0.000 2.075 92 R HA -0.092 4.247 4.340 -0.002 0.000 0.232 92 R C 2.072 178.420 176.300 0.080 0.000 1.126 92 R CA 1.379 57.528 56.100 0.081 0.000 0.963 92 R CB -1.164 29.173 30.300 0.061 0.000 0.858 92 R HN 0.534 nan 8.270 nan 0.000 0.435 93 L N 0.906 122.175 121.223 0.077 0.000 2.083 93 L HA -0.074 4.265 4.340 -0.002 0.000 0.209 93 L C 2.204 179.102 176.870 0.048 0.000 1.083 93 L CA 1.608 56.483 54.840 0.058 0.000 0.752 93 L CB -0.340 41.754 42.059 0.058 0.000 0.899 93 L HN 0.091 nan 8.230 nan 0.000 0.433 94 M N -1.463 118.175 119.600 0.064 0.000 2.296 94 M HA -0.155 4.324 4.480 -0.002 0.000 0.265 94 M C 2.078 178.389 176.300 0.019 0.000 1.064 94 M CA 1.515 56.818 55.300 0.005 0.000 1.109 94 M CB -0.197 32.364 32.600 -0.065 0.000 1.396 94 M HN 0.269 nan 8.290 nan 0.000 0.430 95 I N -0.646 119.973 120.570 0.080 0.000 2.333 95 I HA 0.026 4.194 4.170 -0.002 0.000 0.246 95 I C 1.375 177.529 176.117 0.062 0.000 1.106 95 I CA 0.862 62.217 61.300 0.091 0.000 1.411 95 I CB -0.192 37.878 38.000 0.117 0.000 1.082 95 I HN 0.473 nan 8.210 nan 0.000 0.420 96 G N 0.304 109.134 108.800 0.050 0.000 2.337 96 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.197 96 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.197 96 G C -0.606 174.317 174.900 0.038 0.000 1.238 96 G CA -0.335 44.785 45.100 0.033 0.000 1.119 96 G HN 0.311 nan 8.290 nan 0.000 0.514 97 V N -2.661 117.270 119.914 0.029 0.000 3.093 97 V HA 0.822 4.940 4.120 -0.002 0.000 0.320 97 V C 1.680 177.791 176.094 0.028 0.000 1.093 97 V CA 0.841 63.158 62.300 0.029 0.000 1.016 97 V CB 0.793 32.627 31.823 0.018 0.000 1.096 97 V HN 1.361 nan 8.190 nan 0.000 0.452 98 T N 1.174 115.743 114.554 0.026 0.000 2.653 98 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 98 T C 0.976 175.674 174.700 -0.004 0.000 1.035 98 T CA 2.559 64.668 62.100 0.015 0.000 1.154 98 T CB -0.556 68.312 68.868 0.000 0.000 0.862 98 T HN 0.861 nan 8.240 nan 0.000 0.441 99 N N 1.853 120.546 118.700 -0.012 0.000 2.406 99 N HA 0.172 4.911 4.740 -0.002 0.000 0.251 99 N C -2.244 173.261 175.510 -0.008 0.000 1.069 99 N CA -2.397 50.641 53.050 -0.020 0.000 0.947 99 N CB 1.617 40.088 38.487 -0.027 0.000 1.111 99 N HN -0.077 nan 8.380 nan 0.000 0.497 100 P HA -0.096 nan 4.420 nan 0.000 0.218 100 P C 1.252 178.549 177.300 -0.006 0.000 1.148 100 P CA 1.026 64.129 63.100 0.005 0.000 0.822 100 P CB 0.287 31.997 31.700 0.017 0.000 0.784 101 L N -1.529 119.687 121.223 -0.012 0.000 2.201 101 L HA -0.101 4.237 4.340 -0.002 0.000 0.212 101 L C 2.114 178.974 176.870 -0.017 0.000 1.105 101 L CA 1.295 56.126 54.840 -0.016 0.000 0.775 101 L CB -0.759 41.289 42.059 -0.018 0.000 0.913 101 L HN -0.024 nan 8.230 nan 0.000 0.440 102 A N -1.509 121.302 122.820 -0.014 0.000 2.308 102 A HA 0.153 4.472 4.320 -0.002 0.000 0.217 102 A C 1.052 178.630 177.584 -0.011 0.000 1.216 102 A CA -0.098 51.931 52.037 -0.012 0.000 0.864 102 A CB 0.037 19.031 19.000 -0.010 0.000 0.902 102 A HN 0.219 nan 8.150 nan 0.000 0.499 103 S N 1.055 116.749 115.700 -0.011 0.000 2.548 103 S HA 0.518 4.987 4.470 -0.002 0.000 0.277 103 S C 0.543 175.129 174.600 -0.023 0.000 1.315 103 S CA -0.120 58.074 58.200 -0.010 0.000 1.050 103 S CB 1.087 64.285 63.200 -0.002 0.000 0.918 103 S HN 0.646 nan 8.310 nan 0.000 0.497 104 A N 5.286 128.092 122.820 -0.023 0.000 2.462 104 A HA 0.444 4.763 4.320 -0.002 0.000 0.243 104 A C -2.097 175.456 177.584 -0.052 0.000 1.076 104 A CA -1.340 50.677 52.037 -0.033 0.000 0.773 104 A CB -0.420 18.563 19.000 -0.027 0.000 1.010 104 A HN 0.546 nan 8.150 nan 0.000 0.493 105 P HA 0.232 nan 4.420 nan 0.000 0.266 105 P C 0.871 178.119 177.300 -0.087 0.000 1.195 105 P CA 1.366 64.412 63.100 -0.090 0.000 0.768 105 P CB 1.011 32.661 31.700 -0.084 0.000 0.838 106 G N 1.613 110.345 108.800 -0.114 0.000 2.339 106 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.209 106 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.209 106 G C 0.307 175.155 174.900 -0.087 0.000 1.015 106 G CA 0.245 45.288 45.100 -0.096 0.000 0.635 106 G HN 0.868 nan 8.290 nan 0.000 0.499 107 S N 0.455 116.112 115.700 -0.072 0.000 2.632 107 S HA 0.704 5.173 4.470 -0.002 0.000 0.267 107 S C 1.590 176.172 174.600 -0.029 0.000 1.276 107 S CA -0.107 58.068 58.200 -0.041 0.000 0.998 107 S CB 1.566 64.756 63.200 -0.018 0.000 0.953 107 S HN 0.376 nan 8.310 nan 0.000 0.547 108 I N 0.909 121.501 120.570 0.036 0.000 2.142 108 I HA -0.185 3.984 4.170 -0.002 0.000 0.240 108 I C 2.928 179.151 176.117 0.176 0.000 1.078 108 I CA 1.431 62.827 61.300 0.160 0.000 1.343 108 I CB -0.343 37.758 38.000 0.168 0.000 1.046 108 I HN 0.688 nan 8.210 nan 0.000 0.405 109 R N 0.525 121.088 120.500 0.105 0.000 2.115 109 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 109 R C 2.391 178.705 176.300 0.024 0.000 1.111 109 R CA 1.203 57.355 56.100 0.088 0.000 0.976 109 R CB -0.575 29.763 30.300 0.064 0.000 0.870 109 R HN 0.453 nan 8.270 nan 0.000 0.445 110 G N 0.905 109.692 108.800 -0.021 0.000 2.422 110 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 110 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 110 G C 0.841 175.656 174.900 -0.141 0.000 1.140 110 G CA 0.782 45.843 45.100 -0.065 0.000 0.775 110 G HN 0.205 nan 8.290 nan 0.000 0.545 111 D N -0.378 119.867 120.400 -0.259 0.000 2.271 111 D HA 0.081 4.719 4.640 -0.002 0.000 0.206 111 D C 1.289 177.186 176.300 -0.673 0.000 0.967 111 D CA 0.512 54.170 54.000 -0.570 0.000 0.867 111 D CB 0.059 40.282 40.800 -0.962 0.000 0.960 111 D HN 0.416 nan 8.370 nan 0.000 0.509 112 F N -0.188 119.760 119.950 -0.003 0.000 2.767 112 F HA 0.355 4.880 4.527 -0.002 0.000 0.323 112 F C 1.282 177.085 175.800 0.005 0.000 1.091 112 F CA -0.456 57.546 58.000 0.003 0.000 1.192 112 F CB 0.732 39.737 39.000 0.008 0.000 1.056 112 F HN -0.226 nan 8.300 nan 0.000 0.571 113 G N 0.088 108.974 108.800 0.143 0.000 2.473 113 G HA2 0.530 4.489 3.960 -0.002 0.000 0.321 113 G HA3 0.530 4.489 3.960 -0.002 0.000 0.321 113 G C 0.115 175.038 174.900 0.039 0.000 1.200 113 G CA -0.125 45.029 45.100 0.090 0.000 0.963 113 G HN 0.040 nan 8.290 nan 0.000 0.483 114 V N -2.800 117.127 119.914 0.022 0.000 3.411 114 V HA 0.375 4.494 4.120 -0.002 0.000 0.287 114 V C -0.311 175.773 176.094 -0.016 0.000 1.543 114 V CA 0.232 62.532 62.300 0.001 0.000 1.028 114 V CB 0.680 32.504 31.823 0.002 0.000 0.840 114 V HN 0.478 nan 8.190 nan 0.000 0.435 115 D N -0.688 119.698 120.400 -0.024 0.000 2.879 115 D HA 0.564 5.203 4.640 -0.002 0.000 0.236 115 D C 0.809 177.071 176.300 -0.064 0.000 1.171 115 D CA -0.193 53.776 54.000 -0.051 0.000 0.868 115 D CB 2.706 43.465 40.800 -0.068 0.000 1.598 115 D HN -0.171 nan 8.370 nan 0.000 0.497 116 V N 2.699 122.565 119.914 -0.081 0.000 2.392 116 V HA -0.078 4.040 4.120 -0.002 0.000 0.249 116 V C 2.172 178.192 176.094 -0.123 0.000 1.059 116 V CA 2.363 64.605 62.300 -0.096 0.000 1.051 116 V CB -0.486 31.261 31.823 -0.128 0.000 0.658 116 V HN 0.759 nan 8.190 nan 0.000 0.455 117 G N -0.575 108.125 108.800 -0.166 0.000 2.744 117 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.211 117 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.211 117 G C 0.974 175.682 174.900 -0.320 0.000 1.143 117 G CA -0.072 44.885 45.100 -0.237 0.000 0.788 117 G HN 0.351 nan 8.290 nan 0.000 0.534 118 R N 0.980 121.358 120.500 -0.203 0.000 2.738 118 R HA 0.120 4.458 4.340 -0.002 0.000 0.280 118 R C -0.168 176.123 176.300 -0.016 0.000 1.456 118 R CA -0.375 55.635 56.100 -0.150 0.000 1.612 118 R CB 0.129 30.346 30.300 -0.139 0.000 1.286 118 R HN 0.377 nan 8.270 nan 0.000 0.660 119 N N 0.801 119.514 118.700 0.022 0.000 2.327 119 N HA 0.071 4.810 4.740 -0.002 0.000 0.231 119 N C 0.949 176.519 175.510 0.099 0.000 1.130 119 N CA -0.340 52.744 53.050 0.057 0.000 0.845 119 N CB -0.236 38.278 38.487 0.045 0.000 1.073 119 N HN 0.443 nan 8.380 nan 0.000 0.496 120 I N -2.024 118.617 120.570 0.118 0.000 4.352 120 I HA -0.393 3.775 4.170 -0.002 0.000 0.074 120 I C 0.314 176.496 176.117 0.108 0.000 0.580 120 I CA 1.750 63.120 61.300 0.116 0.000 1.060 120 I CB -0.859 37.201 38.000 0.099 0.000 0.947 120 I HN 0.406 nan 8.210 nan 0.000 0.174 121 I N -0.239 120.396 120.570 0.108 0.000 2.913 121 I HA 0.688 4.857 4.170 -0.002 0.000 0.302 121 I C -0.481 175.695 176.117 0.098 0.000 1.246 121 I CA -0.226 61.123 61.300 0.081 0.000 1.010 121 I CB 2.319 40.362 38.000 0.072 0.000 1.259 121 I HN 0.057 nan 8.210 nan 0.000 0.434 122 G N 3.622 112.465 108.800 0.072 0.000 2.662 122 G HA2 0.685 4.644 3.960 -0.002 0.000 0.302 122 G HA3 0.685 4.644 3.960 -0.002 0.000 0.302 122 G C -1.128 173.796 174.900 0.040 0.000 1.389 122 G CA -0.547 44.622 45.100 0.116 0.000 0.998 122 G HN 0.910 nan 8.290 nan 0.000 0.502 123 G N 0.105 108.939 108.800 0.056 0.000 2.511 123 G HA2 0.552 4.511 3.960 -0.002 0.000 0.318 123 G HA3 0.552 4.511 3.960 -0.002 0.000 0.318 123 G C 0.028 174.975 174.900 0.078 0.000 1.210 123 G CA -0.425 44.681 45.100 0.009 0.000 0.969 123 G HN 0.754 nan 8.290 nan 0.000 0.484 124 S N 0.262 116.012 115.700 0.083 0.000 2.558 124 S HA 0.083 4.551 4.470 -0.002 0.000 0.288 124 S C 1.053 175.690 174.600 0.062 0.000 1.318 124 S CA 0.192 58.450 58.200 0.097 0.000 1.056 124 S CB 1.189 64.449 63.200 0.100 0.000 0.853 124 S HN 0.788 nan 8.310 nan 0.000 0.505 125 D N 0.249 120.685 120.400 0.061 0.000 2.349 125 D HA 0.029 4.667 4.640 -0.002 0.000 0.215 125 D C 0.514 176.838 176.300 0.039 0.000 1.016 125 D CA 0.165 54.197 54.000 0.054 0.000 0.870 125 D CB -0.017 40.820 40.800 0.062 0.000 0.917 125 D HN 0.438 nan 8.370 nan 0.000 0.524 126 S N -2.100 113.620 115.700 0.033 0.000 2.611 126 S HA 0.294 4.763 4.470 -0.002 0.000 0.268 126 S C 0.547 175.160 174.600 0.022 0.000 1.156 126 S CA -0.420 57.795 58.200 0.025 0.000 0.817 126 S CB 1.264 64.477 63.200 0.022 0.000 1.122 126 S HN -0.204 nan 8.310 nan 0.000 0.466 127 V N 1.388 121.312 119.914 0.016 0.000 2.407 127 V HA -0.123 3.996 4.120 -0.002 0.000 0.248 127 V C 2.732 178.836 176.094 0.016 0.000 1.055 127 V CA 2.474 64.782 62.300 0.013 0.000 1.049 127 V CB -1.030 30.799 31.823 0.010 0.000 0.662 127 V HN 1.012 nan 8.190 nan 0.000 0.455 128 E N 0.162 120.371 120.200 0.015 0.000 2.051 128 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 128 E C 2.320 178.930 176.600 0.017 0.000 0.991 128 E CA 1.730 58.138 56.400 0.013 0.000 0.799 128 E CB -0.118 29.588 29.700 0.009 0.000 0.748 128 E HN 0.579 nan 8.360 nan 0.000 0.449 129 S N 0.329 116.040 115.700 0.019 0.000 2.383 129 S HA -0.114 4.355 4.470 -0.002 0.000 0.227 129 S C 1.960 176.587 174.600 0.045 0.000 1.026 129 S CA 0.837 59.051 58.200 0.022 0.000 0.981 129 S CB -0.181 63.031 63.200 0.020 0.000 0.818 129 S HN 0.481 nan 8.310 nan 0.000 0.472 130 A N 2.898 125.749 122.820 0.052 0.000 1.877 130 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 130 A C 1.935 179.559 177.584 0.068 0.000 1.186 130 A CA 1.595 53.677 52.037 0.076 0.000 0.620 130 A CB -0.712 18.317 19.000 0.049 0.000 0.822 130 A HN 0.446 nan 8.150 nan 0.000 0.443 131 N N -0.503 118.221 118.700 0.041 0.000 2.166 131 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 131 N C 1.833 177.366 175.510 0.037 0.000 1.019 131 N CA 1.428 54.498 53.050 0.034 0.000 0.856 131 N CB -0.476 38.023 38.487 0.021 0.000 0.993 131 N HN 0.617 nan 8.380 nan 0.000 0.426 132 R N 1.243 121.762 120.500 0.032 0.000 2.066 132 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 132 R C 1.688 178.013 176.300 0.040 0.000 1.131 132 R CA 1.279 57.396 56.100 0.027 0.000 0.955 132 R CB 0.059 30.368 30.300 0.016 0.000 0.851 132 R HN 0.295 nan 8.270 nan 0.000 0.432 133 E N 0.184 120.414 120.200 0.050 0.000 2.072 133 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 133 E C 2.045 178.631 176.600 -0.024 0.000 0.985 133 E CA 1.292 57.712 56.400 0.034 0.000 0.801 133 E CB -0.060 29.651 29.700 0.018 0.000 0.750 133 E HN 0.389 nan 8.360 nan 0.000 0.452 134 I N 1.165 121.766 120.570 0.052 0.000 2.226 134 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 134 I C 2.507 178.724 176.117 0.168 0.000 1.100 134 I CA 0.963 62.353 61.300 0.149 0.000 1.374 134 I CB -0.281 37.791 38.000 0.121 0.000 1.057 134 I HN 0.098 nan 8.210 nan 0.000 0.413 135 A N 0.645 123.521 122.820 0.094 0.000 1.930 135 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 135 A C 2.286 179.896 177.584 0.043 0.000 1.175 135 A CA 1.287 53.365 52.037 0.069 0.000 0.627 135 A CB -0.650 18.371 19.000 0.036 0.000 0.815 135 A HN 0.383 nan 8.150 nan 0.000 0.443 136 L N -2.893 118.345 121.223 0.025 0.000 2.109 136 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 136 L C 2.437 179.195 176.870 -0.187 0.000 1.086 136 L CA 1.004 55.792 54.840 -0.087 0.000 0.760 136 L CB -0.330 41.661 42.059 -0.113 0.000 0.910 136 L HN 0.612 nan 8.230 nan 0.000 0.437 137 W N -1.405 119.737 121.300 -0.263 0.000 2.704 137 W HA 0.118 4.777 4.660 -0.002 0.000 0.266 137 W C 0.419 176.701 176.519 -0.395 0.000 1.266 137 W CA -0.264 56.865 57.345 -0.360 0.000 1.377 137 W CB 0.094 29.227 29.460 -0.545 0.000 1.082 137 W HN -0.199 nan 8.180 nan 0.000 0.608 138 F N 0.724 120.752 119.950 0.129 0.000 2.532 138 F HA 0.387 4.912 4.527 -0.002 0.000 0.321 138 F C 0.487 176.307 175.800 0.034 0.000 1.089 138 F CA -1.484 56.568 58.000 0.086 0.000 0.926 138 F CB 1.267 40.323 39.000 0.093 0.000 1.168 138 F HN -0.555 nan 8.300 nan 0.000 0.459 139 K N 3.160 123.689 120.400 0.214 0.000 2.118 139 K HA 0.250 4.569 4.320 -0.002 0.000 0.264 139 K C -1.883 174.794 176.600 0.129 0.000 1.000 139 K CA -1.449 54.910 56.287 0.119 0.000 0.929 139 K CB 0.981 33.524 32.500 0.071 0.000 1.021 139 K HN 0.227 nan 8.250 nan 0.000 0.463 140 P HA -0.256 nan 4.420 nan 0.000 0.216 140 P C 0.696 178.023 177.300 0.044 0.000 1.150 140 P CA 1.385 64.516 63.100 0.051 0.000 0.843 140 P CB 0.121 31.839 31.700 0.031 0.000 0.787 141 E N 0.318 120.546 120.200 0.048 0.000 2.338 141 E HA -0.181 4.167 4.350 -0.002 0.000 0.197 141 E C 1.026 177.658 176.600 0.052 0.000 1.007 141 E CA 0.928 57.352 56.400 0.039 0.000 0.849 141 E CB -0.726 28.994 29.700 0.034 0.000 0.774 141 E HN 0.394 nan 8.360 nan 0.000 0.506 142 E N 0.742 120.999 120.200 0.095 0.000 2.479 142 E HA 0.184 4.533 4.350 -0.002 0.000 0.193 142 E C -0.051 176.575 176.600 0.044 0.000 1.049 142 E CA -0.076 56.403 56.400 0.133 0.000 0.870 142 E CB 0.315 30.199 29.700 0.308 0.000 0.944 142 E HN 0.268 nan 8.360 nan 0.000 0.492 143 L N 1.707 122.924 121.223 -0.011 0.000 2.346 143 L HA 0.386 4.725 4.340 -0.002 0.000 0.276 143 L C -0.043 176.786 176.870 -0.067 0.000 1.006 143 L CA -0.882 53.898 54.840 -0.100 0.000 0.817 143 L CB 1.690 43.684 42.059 -0.108 0.000 1.272 143 L HN -0.033 nan 8.230 nan 0.000 0.421 144 L N 1.776 122.947 121.223 -0.087 0.000 2.483 144 L HA 0.106 4.444 4.340 -0.002 0.000 0.276 144 L C 1.317 178.161 176.870 -0.043 0.000 1.213 144 L CA 0.203 55.010 54.840 -0.055 0.000 0.843 144 L CB 0.915 42.939 42.059 -0.059 0.000 1.107 144 L HN 0.832 nan 8.230 nan 0.000 0.487 145 T N -2.706 111.832 114.554 -0.026 0.000 2.999 145 T HA 0.052 4.401 4.350 -0.002 0.000 0.247 145 T C 0.482 175.174 174.700 -0.014 0.000 1.012 145 T CA -0.305 61.784 62.100 -0.019 0.000 1.048 145 T CB 0.235 69.096 68.868 -0.012 0.000 1.020 145 T HN 0.547 nan 8.240 nan 0.000 0.478 146 E N 0.808 121.002 120.200 -0.010 0.000 2.109 146 E HA 0.498 4.847 4.350 -0.002 0.000 0.278 146 E C -0.268 176.331 176.600 -0.000 0.000 0.954 146 E CA -0.486 55.912 56.400 -0.004 0.000 0.779 146 E CB 1.460 31.160 29.700 -0.001 0.000 1.093 146 E HN 0.120 nan 8.360 nan 0.000 0.401 147 V N 3.615 123.533 119.914 0.006 0.000 3.449 147 V HA 0.169 4.288 4.120 -0.002 0.000 0.208 147 V C -0.509 175.603 176.094 0.031 0.000 1.269 147 V CA 0.045 62.357 62.300 0.019 0.000 1.301 147 V CB 0.104 31.942 31.823 0.024 0.000 1.306 147 V HN 0.816 nan 8.190 nan 0.000 0.531 148 K N 1.742 122.159 120.400 0.027 0.000 6.165 148 K HA -0.096 4.222 4.320 -0.002 0.000 0.850 148 K C -2.616 174.022 176.600 0.062 0.000 2.178 148 K CA 0.318 56.625 56.287 0.033 0.000 1.624 148 K CB -1.476 31.043 32.500 0.031 0.000 2.431 148 K HN 0.428 nan 8.250 nan 0.000 0.245 149 P HA 0.014 nan 4.420 nan 0.000 0.265 149 P C -0.587 176.815 177.300 0.170 0.000 1.193 149 P CA 0.036 63.220 63.100 0.140 0.000 0.765 149 P CB 0.505 32.241 31.700 0.059 0.000 0.823 150 N N 4.134 122.970 118.700 0.226 0.000 2.411 150 N HA 0.077 4.816 4.740 -0.002 0.000 0.259 150 N C -1.051 174.526 175.510 0.112 0.000 1.103 150 N CA -1.703 51.420 53.050 0.122 0.000 0.954 150 N CB 0.763 39.291 38.487 0.068 0.000 1.085 150 N HN 0.275 nan 8.380 nan 0.000 0.485 151 P HA -0.131 nan 4.420 nan 0.000 0.225 151 P C 0.036 177.348 177.300 0.020 0.000 1.148 151 P CA 1.108 64.244 63.100 0.059 0.000 0.779 151 P CB 0.309 32.034 31.700 0.041 0.000 0.780 152 N N -0.635 118.060 118.700 -0.009 0.000 2.463 152 N HA 0.064 4.803 4.740 -0.002 0.000 0.181 152 N C 1.692 177.139 175.510 -0.104 0.000 1.078 152 N CA 0.568 53.592 53.050 -0.044 0.000 0.902 152 N CB -0.056 38.406 38.487 -0.042 0.000 0.970 152 N HN 0.291 nan 8.380 nan 0.000 0.451 153 L N -1.242 119.883 121.223 -0.163 0.000 2.537 153 L HA 0.204 4.543 4.340 -0.002 0.000 0.224 153 L C -0.494 176.052 176.870 -0.539 0.000 1.065 153 L CA 0.245 54.849 54.840 -0.393 0.000 0.860 153 L CB 0.328 42.058 42.059 -0.550 0.000 1.086 153 L HN -0.055 nan 8.230 nan 0.000 0.482 154 Y N -0.101 120.197 120.300 -0.002 0.000 2.409 154 Y HA 0.372 4.921 4.550 -0.002 0.000 0.343 154 Y C 0.234 176.137 175.900 0.005 0.000 0.973 154 Y CA -1.429 56.675 58.100 0.006 0.000 1.064 154 Y CB 1.390 39.860 38.460 0.017 0.000 1.207 154 Y HN -0.102 nan 8.280 nan 0.000 0.452 155 E N 0.000 120.304 120.200 0.174 0.000 2.725 155 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 155 E CA 0.000 56.458 56.400 0.096 0.000 0.976 155 E CB 0.000 29.740 29.700 0.067 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440