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_C 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 0.000 176.053 176.094 -0.068 0.000 1.182 6 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 6 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 7 N N 1.615 120.221 118.700 -0.156 0.000 2.521 7 N HA 0.079 4.821 4.740 0.004 0.000 0.188 7 N C 0.939 176.365 175.510 -0.141 0.000 1.146 7 N CA 0.818 53.705 53.050 -0.271 0.000 0.893 7 N CB 0.078 38.143 38.487 -0.704 0.000 0.975 7 N HN 0.553 nan 8.380 nan 0.000 0.451 8 K N 0.643 120.996 120.400 -0.079 0.000 2.372 8 K HA 0.131 4.453 4.320 0.004 0.000 0.200 8 K C 0.254 176.841 176.600 -0.021 0.000 1.022 8 K CA -0.168 56.095 56.287 -0.040 0.000 1.125 8 K CB 0.422 32.898 32.500 -0.041 0.000 0.855 8 K HN 0.280 nan 8.250 nan 0.000 0.524 9 E N 1.350 121.541 120.200 -0.016 0.000 2.437 9 E HA 0.009 4.361 4.350 0.004 0.000 0.263 9 E C -0.556 176.025 176.600 -0.032 0.000 1.030 9 E CA 0.302 56.691 56.400 -0.018 0.000 0.934 9 E CB 0.543 30.237 29.700 -0.010 0.000 0.943 9 E HN 0.054 nan 8.360 nan 0.000 0.444 10 R N 1.597 122.072 120.500 -0.042 0.000 2.795 10 R HA 0.443 4.786 4.340 0.004 0.000 0.275 10 R C -0.971 175.293 176.300 -0.060 0.000 0.981 10 R CA -0.770 55.294 56.100 -0.060 0.000 0.917 10 R CB 2.373 32.641 30.300 -0.053 0.000 1.202 10 R HN 0.498 nan 8.270 nan 0.000 0.469 11 T N 0.820 115.324 114.554 -0.082 0.000 2.896 11 T HA 0.509 4.862 4.350 0.004 0.000 0.297 11 T C -1.765 172.921 174.700 -0.022 0.000 1.108 11 T CA -0.556 61.512 62.100 -0.053 0.000 1.004 11 T CB 1.026 69.820 68.868 -0.124 0.000 1.159 11 T HN 0.356 nan 8.240 nan 0.000 0.499 12 F N 4.201 124.091 119.950 -0.100 0.000 2.420 12 F HA 0.777 5.307 4.527 0.005 0.000 0.342 12 F C -1.454 174.265 175.800 -0.134 0.000 1.113 12 F CA -0.891 57.039 58.000 -0.117 0.000 1.059 12 F CB 0.640 39.590 39.000 -0.085 0.000 1.128 12 F HN 0.411 nan 8.300 nan 0.000 0.475 13 L N 5.795 126.368 121.223 -1.083 0.000 2.408 13 L HA 0.810 5.153 4.340 0.004 0.000 0.268 13 L C -0.945 175.267 176.870 -1.097 0.000 0.986 13 L CA -1.045 53.309 54.840 -0.810 0.000 0.820 13 L CB 2.064 43.858 42.059 -0.443 0.000 1.303 13 L HN 0.762 nan 8.230 nan 0.000 0.411 14 A N 2.744 125.142 122.820 -0.704 0.000 2.357 14 A HA 0.686 5.009 4.320 0.004 0.000 0.295 14 A C -0.812 176.649 177.584 -0.204 0.000 1.121 14 A CA -0.493 51.223 52.037 -0.535 0.000 0.742 14 A CB 1.449 20.111 19.000 -0.563 0.000 1.181 14 A HN 0.361 nan 8.150 nan 0.000 0.454 15 V N 4.558 124.392 119.914 -0.133 0.000 2.405 15 V HA 0.091 4.214 4.120 0.004 0.000 0.264 15 V C 0.686 176.769 176.094 -0.018 0.000 1.048 15 V CA -0.060 62.218 62.300 -0.037 0.000 0.966 15 V CB 0.172 31.983 31.823 -0.020 0.000 1.015 15 V HN 0.876 nan 8.190 nan 0.000 0.477 16 K N 5.722 126.144 120.400 0.037 0.000 2.149 16 K HA 0.174 4.496 4.320 0.004 0.000 0.245 16 K C -1.450 175.158 176.600 0.013 0.000 1.024 16 K CA -1.316 55.008 56.287 0.062 0.000 0.899 16 K CB 0.241 32.858 32.500 0.195 0.000 1.038 16 K HN 0.237 nan 8.250 nan 0.000 0.496 17 P HA -0.255 nan 4.420 nan 0.000 0.217 17 P C 0.611 177.903 177.300 -0.013 0.000 1.151 17 P CA 1.634 64.614 63.100 -0.198 0.000 0.849 17 P CB 0.061 31.385 31.700 -0.626 0.000 0.787 18 D N -1.488 119.027 120.400 0.193 0.000 2.149 18 D HA -0.072 4.571 4.640 0.004 0.000 0.201 18 D C 2.200 178.564 176.300 0.106 0.000 0.972 18 D CA 1.574 55.718 54.000 0.240 0.000 0.835 18 D CB -1.497 39.508 40.800 0.343 0.000 0.966 18 D HN 0.150 nan 8.370 nan 0.000 0.476 19 G N 0.999 109.849 108.800 0.083 0.000 2.402 19 G HA2 -0.159 3.804 3.960 0.004 0.000 0.216 19 G HA3 -0.159 3.804 3.960 0.004 0.000 0.216 19 G C 1.894 176.786 174.900 -0.013 0.000 1.162 19 G CA 1.038 46.149 45.100 0.019 0.000 0.777 19 G HN 0.286 nan 8.290 nan 0.000 0.539 20 V N 1.518 121.430 119.914 -0.004 0.000 2.307 20 V HA -0.077 4.045 4.120 0.004 0.000 0.245 20 V C 3.317 179.403 176.094 -0.014 0.000 1.045 20 V CA 1.910 64.201 62.300 -0.016 0.000 1.024 20 V CB -0.829 30.983 31.823 -0.019 0.000 0.651 20 V HN 0.447 nan 8.190 nan 0.000 0.449 21 A N -0.013 122.808 122.820 0.000 0.000 1.972 21 A HA -0.200 4.123 4.320 0.004 0.000 0.219 21 A C 2.233 179.819 177.584 0.003 0.000 1.169 21 A CA 1.551 53.593 52.037 0.008 0.000 0.635 21 A CB -0.451 18.567 19.000 0.031 0.000 0.810 21 A HN 0.548 nan 8.150 nan 0.000 0.446 22 R N -1.144 119.352 120.500 -0.005 0.000 2.320 22 R HA 0.234 4.576 4.340 0.004 0.000 0.211 22 R C 0.956 177.221 176.300 -0.060 0.000 0.931 22 R CA 0.413 56.499 56.100 -0.024 0.000 1.071 22 R CB -0.131 30.154 30.300 -0.025 0.000 1.025 22 R HN 0.612 nan 8.270 nan 0.000 0.495 23 G N 1.506 110.273 108.800 -0.055 0.000 2.295 23 G HA2 -0.247 3.715 3.960 0.004 0.000 0.287 23 G HA3 -0.247 3.715 3.960 0.004 0.000 0.287 23 G C 0.292 175.123 174.900 -0.116 0.000 1.055 23 G CA -0.061 44.999 45.100 -0.066 0.000 0.922 23 G HN 0.344 nan 8.290 nan 0.000 0.503 24 L N -0.566 120.571 121.223 -0.143 0.000 2.728 24 L HA 0.165 4.508 4.340 0.004 0.000 0.238 24 L C 2.415 179.208 176.870 -0.129 0.000 1.143 24 L CA -0.255 54.450 54.840 -0.226 0.000 0.937 24 L CB 0.399 42.249 42.059 -0.349 0.000 1.225 24 L HN 0.218 nan 8.230 nan 0.000 0.507 25 V N 0.657 120.531 119.914 -0.066 0.000 2.261 25 V HA -0.213 3.909 4.120 0.004 0.000 0.246 25 V C 2.600 178.696 176.094 0.003 0.000 1.047 25 V CA 2.388 64.677 62.300 -0.019 0.000 1.015 25 V CB -0.984 30.835 31.823 -0.006 0.000 0.642 25 V HN 0.590 nan 8.190 nan 0.000 0.446 26 G N -0.272 108.523 108.800 -0.008 0.000 2.418 26 G HA2 -0.324 3.639 3.960 0.004 0.000 0.217 26 G HA3 -0.324 3.639 3.960 0.004 0.000 0.217 26 G C 1.482 176.387 174.900 0.008 0.000 1.158 26 G CA 1.107 46.213 45.100 0.010 0.000 0.771 26 G HN 0.560 nan 8.290 nan 0.000 0.545 27 E N 0.783 120.964 120.200 -0.032 0.000 2.070 27 E HA -0.145 4.208 4.350 0.004 0.000 0.197 27 E C 2.369 178.964 176.600 -0.008 0.000 1.004 27 E CA 1.211 57.593 56.400 -0.030 0.000 0.805 27 E CB -0.435 29.196 29.700 -0.115 0.000 0.744 27 E HN 0.524 nan 8.360 nan 0.000 0.451 28 I N 0.105 120.671 120.570 -0.006 0.000 2.202 28 I HA -0.223 3.949 4.170 0.004 0.000 0.242 28 I C 2.421 178.603 176.117 0.109 0.000 1.091 28 I CA 1.054 62.377 61.300 0.038 0.000 1.368 28 I CB -0.277 37.774 38.000 0.085 0.000 1.058 28 I HN 0.165 nan 8.210 nan 0.000 0.410 29 I N 0.883 121.553 120.570 0.167 0.000 2.208 29 I HA -0.313 3.859 4.170 0.004 0.000 0.245 29 I C 2.803 179.031 176.117 0.185 0.000 1.097 29 I CA 1.361 62.827 61.300 0.276 0.000 1.363 29 I CB -0.494 37.648 38.000 0.235 0.000 1.051 29 I HN 0.210 nan 8.210 nan 0.000 0.413 30 A N 0.890 123.761 122.820 0.085 0.000 1.902 30 A HA -0.215 4.107 4.320 0.004 0.000 0.217 30 A C 2.390 179.958 177.584 -0.026 0.000 1.181 30 A CA 1.483 53.543 52.037 0.040 0.000 0.623 30 A CB -0.562 18.450 19.000 0.020 0.000 0.818 30 A HN 0.330 nan 8.150 nan 0.000 0.443 31 R N -1.899 118.537 120.500 -0.106 0.000 2.081 31 R HA -0.163 4.179 4.340 0.004 0.000 0.235 31 R C 1.967 178.068 176.300 -0.331 0.000 1.131 31 R CA 1.836 57.788 56.100 -0.247 0.000 0.960 31 R CB -0.490 29.587 30.300 -0.372 0.000 0.856 31 R HN 0.663 nan 8.270 nan 0.000 0.436 32 Y N 0.915 121.113 120.300 -0.170 0.000 2.314 32 Y HA -0.093 4.459 4.550 0.005 0.000 0.293 32 Y C 2.155 177.942 175.900 -0.187 0.000 1.129 32 Y CA 0.930 58.830 58.100 -0.334 0.000 1.201 32 Y CB -0.148 37.668 38.460 -1.073 0.000 0.999 32 Y HN 0.115 nan 8.280 nan 0.000 0.541 33 E N 0.188 120.436 120.200 0.080 0.000 2.072 33 E HA -0.186 4.167 4.350 0.004 0.000 0.191 33 E C 1.977 178.585 176.600 0.013 0.000 0.985 33 E CA 1.115 57.592 56.400 0.127 0.000 0.801 33 E CB -0.107 29.679 29.700 0.144 0.000 0.750 33 E HN 0.425 nan 8.360 nan 0.000 0.452 34 K N 0.782 121.160 120.400 -0.037 0.000 2.147 34 K HA -0.171 4.151 4.320 0.004 0.000 0.205 34 K C 2.089 178.609 176.600 -0.133 0.000 1.049 34 K CA 1.000 57.242 56.287 -0.075 0.000 0.936 34 K CB -0.032 32.421 32.500 -0.078 0.000 0.722 34 K HN -0.144 nan 8.250 nan 0.000 0.446 35 K N -0.088 120.202 120.400 -0.183 0.000 2.211 35 K HA -0.111 4.211 4.320 0.004 0.000 0.203 35 K C 1.050 177.384 176.600 -0.443 0.000 1.050 35 K CA 1.637 57.733 56.287 -0.317 0.000 0.945 35 K CB 0.078 32.364 32.500 -0.357 0.000 0.732 35 K HN 0.297 nan 8.250 nan 0.000 0.451 36 G N -1.827 106.785 108.800 -0.314 0.000 2.192 36 G HA2 -0.170 3.792 3.960 0.004 0.000 0.193 36 G HA3 -0.170 3.792 3.960 0.004 0.000 0.193 36 G C -0.196 174.625 174.900 -0.131 0.000 0.999 36 G CA -0.157 44.782 45.100 -0.268 0.000 0.659 36 G HN 0.112 nan 8.290 nan 0.000 0.503 37 F N 1.014 121.014 119.950 0.083 0.000 2.418 37 F HA 0.576 5.105 4.527 0.004 0.000 0.341 37 F C 0.951 176.949 175.800 0.330 0.000 1.120 37 F CA -0.947 57.164 58.000 0.185 0.000 1.232 37 F CB 1.385 40.446 39.000 0.101 0.000 1.175 37 F HN -0.045 nan 8.300 nan 0.000 0.569 38 V N 4.583 124.819 119.914 0.537 0.000 2.427 38 V HA 0.219 4.342 4.120 0.004 0.000 0.286 38 V C -0.286 175.909 176.094 0.168 0.000 1.034 38 V CA -0.925 61.573 62.300 0.330 0.000 0.893 38 V CB 1.534 33.471 31.823 0.189 0.000 0.982 38 V HN 0.511 nan 8.190 nan 0.000 0.452 39 L N 6.641 127.821 121.223 -0.071 0.000 2.369 39 L HA 0.265 4.607 4.340 0.004 0.000 0.279 39 L C 0.833 177.508 176.870 -0.325 0.000 1.108 39 L CA 0.598 55.092 54.840 -0.577 0.000 0.852 39 L CB 1.208 42.982 42.059 -0.475 0.000 1.169 39 L HN 0.624 nan 8.230 nan 0.000 0.452 40 V N 1.866 121.557 119.914 -0.371 0.000 3.605 40 V HA 0.680 4.803 4.120 0.004 0.000 0.284 40 V C 0.595 176.505 176.094 -0.306 0.000 1.386 40 V CA 0.453 62.603 62.300 -0.250 0.000 1.053 40 V CB -0.193 31.517 31.823 -0.189 0.000 0.857 40 V HN 0.815 nan 8.190 nan 0.000 0.436 41 G N 0.492 109.033 108.800 -0.431 0.000 2.768 41 G HA2 0.645 4.608 3.960 0.004 0.000 0.297 41 G HA3 0.645 4.608 3.960 0.004 0.000 0.297 41 G C -2.164 172.557 174.900 -0.298 0.000 1.430 41 G CA -0.475 44.333 45.100 -0.488 0.000 1.030 41 G HN 0.528 nan 8.290 nan 0.000 0.553 42 L N 1.271 122.543 121.223 0.081 0.000 2.592 42 L HA 0.897 5.239 4.340 0.004 0.000 0.258 42 L C -1.167 175.842 176.870 0.231 0.000 0.926 42 L CA -0.614 54.318 54.840 0.153 0.000 0.885 42 L CB 2.074 44.126 42.059 -0.012 0.000 1.380 42 L HN 0.935 nan 8.230 nan 0.000 0.415 43 K N 3.148 123.659 120.400 0.185 0.000 2.622 43 K HA 0.408 4.731 4.320 0.004 0.000 0.273 43 K C -2.040 174.584 176.600 0.040 0.000 0.957 43 K CA -0.910 55.428 56.287 0.084 0.000 0.861 43 K CB 1.396 33.923 32.500 0.044 0.000 1.405 43 K HN 0.655 nan 8.250 nan 0.000 0.406 44 Q N 3.391 123.204 119.800 0.022 0.000 2.256 44 Q HA 0.699 5.042 4.340 0.004 0.000 0.257 44 Q C -1.105 174.899 176.000 0.007 0.000 0.936 44 Q CA -0.855 54.956 55.803 0.015 0.000 0.903 44 Q CB 1.171 29.914 28.738 0.008 0.000 1.263 44 Q HN 0.684 nan 8.270 nan 0.000 0.440 45 L N -0.295 120.938 121.223 0.017 0.000 2.720 45 L HA 0.709 5.052 4.340 0.004 0.000 0.261 45 L C -1.576 175.300 176.870 0.009 0.000 1.046 45 L CA -1.226 53.616 54.840 0.004 0.000 0.886 45 L CB 1.669 43.724 42.059 -0.007 0.000 1.493 45 L HN 0.323 nan 8.230 nan 0.000 0.407 46 V N 1.405 121.307 119.914 -0.019 0.000 2.293 46 V HA 0.420 4.542 4.120 0.004 0.000 0.275 46 V C -2.054 174.008 176.094 -0.053 0.000 1.021 46 V CA -1.311 60.971 62.300 -0.030 0.000 0.815 46 V CB 0.736 32.535 31.823 -0.039 0.000 1.025 46 V HN 0.662 nan 8.190 nan 0.000 0.448 47 P HA 0.115 nan 4.420 nan 0.000 0.265 47 P C 0.319 177.540 177.300 -0.131 0.000 1.187 47 P CA 0.282 63.297 63.100 -0.141 0.000 0.766 47 P CB 0.300 31.933 31.700 -0.111 0.000 0.820 48 T N -0.998 113.451 114.554 -0.174 0.000 2.902 48 T HA 0.249 4.602 4.350 0.004 0.000 0.280 48 T C 1.141 175.774 174.700 -0.112 0.000 0.992 48 T CA -0.778 61.248 62.100 -0.124 0.000 1.015 48 T CB 1.201 69.993 68.868 -0.127 0.000 1.044 48 T HN 0.304 nan 8.240 nan 0.000 0.520 49 K N 0.553 120.911 120.400 -0.070 0.000 2.057 49 K HA -0.185 4.138 4.320 0.004 0.000 0.207 49 K C 1.892 178.467 176.600 -0.041 0.000 1.049 49 K CA 1.988 58.249 56.287 -0.043 0.000 0.931 49 K CB -0.326 32.161 32.500 -0.021 0.000 0.714 49 K HN 0.828 nan 8.250 nan 0.000 0.440 50 D N 0.970 121.336 120.400 -0.057 0.000 2.144 50 D HA -0.209 4.433 4.640 0.004 0.000 0.200 50 D C 2.092 178.334 176.300 -0.095 0.000 0.978 50 D CA 0.835 54.804 54.000 -0.051 0.000 0.833 50 D CB -0.386 40.379 40.800 -0.059 0.000 0.961 50 D HN 0.232 nan 8.370 nan 0.000 0.470 51 L N 1.324 122.433 121.223 -0.191 0.000 2.017 51 L HA 0.022 4.365 4.340 0.004 0.000 0.208 51 L C 2.509 179.215 176.870 -0.274 0.000 1.073 51 L CA 2.099 56.732 54.840 -0.346 0.000 0.745 51 L CB -1.029 40.686 42.059 -0.574 0.000 0.894 51 L HN 0.105 nan 8.230 nan 0.000 0.432 52 A N -0.704 122.017 122.820 -0.165 0.000 1.877 52 A HA -0.225 4.098 4.320 0.004 0.000 0.216 52 A C 2.181 179.852 177.584 0.145 0.000 1.186 52 A CA 1.835 53.873 52.037 0.002 0.000 0.620 52 A CB -0.695 18.335 19.000 0.050 0.000 0.822 52 A HN 0.616 nan 8.150 nan 0.000 0.443 53 E N -0.637 119.639 120.200 0.127 0.000 2.153 53 E HA -0.136 4.217 4.350 0.004 0.000 0.194 53 E C 2.244 179.027 176.600 0.306 0.000 0.988 53 E CA 1.148 57.732 56.400 0.307 0.000 0.811 53 E CB -0.134 29.734 29.700 0.279 0.000 0.746 53 E HN 0.604 nan 8.360 nan 0.000 0.466 54 S N -0.034 115.745 115.700 0.133 0.000 2.371 54 S HA -0.194 4.279 4.470 0.004 0.000 0.224 54 S C 1.984 176.643 174.600 0.099 0.000 1.029 54 S CA 1.281 59.528 58.200 0.079 0.000 0.978 54 S CB -0.191 62.999 63.200 -0.016 0.000 0.833 54 S HN 0.376 nan 8.310 nan 0.000 0.466 55 H N -0.301 118.753 119.070 -0.026 0.000 2.352 55 H HA -0.064 4.495 4.556 0.004 0.000 0.299 55 H C 0.694 176.035 175.328 0.021 0.000 1.097 55 H CA 2.221 58.249 56.048 -0.034 0.000 1.311 55 H CB -0.323 29.386 29.762 -0.088 0.000 1.377 55 H HN 0.517 nan 8.280 nan 0.000 0.504 56 Y N -0.171 120.270 120.300 0.235 0.000 2.583 56 Y HA 0.407 4.960 4.550 0.004 0.000 0.294 56 Y C 2.034 178.134 175.900 0.333 0.000 1.170 56 Y CA 0.126 58.402 58.100 0.293 0.000 1.265 56 Y CB -0.555 38.190 38.460 0.475 0.000 1.119 56 Y HN 0.374 nan 8.280 nan 0.000 0.522 57 A N 0.745 123.740 122.820 0.291 0.000 1.997 57 A HA -0.325 3.998 4.320 0.004 0.000 0.221 57 A C 2.220 179.792 177.584 -0.021 0.000 1.172 57 A CA 2.241 54.347 52.037 0.115 0.000 0.645 57 A CB -0.534 18.493 19.000 0.045 0.000 0.813 57 A HN 0.679 nan 8.150 nan 0.000 0.454 58 E N -1.364 118.802 120.200 -0.057 0.000 2.265 58 E HA -0.224 4.128 4.350 0.004 0.000 0.196 58 E C 0.832 177.271 176.600 -0.269 0.000 0.996 58 E CA 1.362 57.638 56.400 -0.206 0.000 0.832 58 E CB -0.405 29.109 29.700 -0.309 0.000 0.756 58 E HN 0.769 nan 8.360 nan 0.000 0.491 59 H N 0.896 120.023 119.070 0.094 0.000 2.505 59 H HA 0.149 4.708 4.556 0.005 0.000 0.286 59 H C 1.237 176.385 175.328 -0.300 0.000 1.072 59 H CA 0.600 56.672 56.048 0.039 0.000 1.141 59 H CB 0.433 30.393 29.762 0.329 0.000 1.550 59 H HN 0.366 nan 8.280 nan 0.000 0.547 60 K N 0.687 120.735 120.400 -0.587 0.000 2.286 60 K HA -0.137 4.185 4.320 0.004 0.000 0.203 60 K C 0.792 176.937 176.600 -0.758 0.000 1.045 60 K CA 1.350 56.812 56.287 -1.375 0.000 0.935 60 K CB 0.283 32.297 32.500 -0.810 0.000 0.737 60 K HN 0.038 nan 8.250 nan 0.000 0.460 61 E N 0.597 120.567 120.200 -0.384 0.000 2.364 61 E HA 0.077 4.430 4.350 0.004 0.000 0.196 61 E C 0.274 176.744 176.600 -0.216 0.000 0.990 61 E CA 0.174 56.432 56.400 -0.237 0.000 0.886 61 E CB 0.160 29.765 29.700 -0.159 0.000 0.866 61 E HN 0.190 nan 8.360 nan 0.000 0.493 62 R N 1.920 122.251 120.500 -0.282 0.000 2.679 62 R HA 0.035 4.378 4.340 0.004 0.000 0.268 62 R C -1.340 174.708 176.300 -0.420 0.000 1.044 62 R CA -1.234 54.571 56.100 -0.491 0.000 1.105 62 R CB -0.415 29.242 30.300 -1.071 0.000 0.989 62 R HN 0.003 nan 8.270 nan 0.000 0.447 63 P HA -0.111 nan 4.420 nan 0.000 0.221 63 P C 0.783 178.041 177.300 -0.070 0.000 1.150 63 P CA 1.270 64.278 63.100 -0.154 0.000 0.800 63 P CB -0.030 31.623 31.700 -0.078 0.000 0.787 64 F N -3.240 116.737 119.950 0.044 0.000 2.773 64 F HA 0.269 4.799 4.527 0.005 0.000 0.304 64 F C 1.747 177.566 175.800 0.032 0.000 1.129 64 F CA -1.331 56.672 58.000 0.005 0.000 1.378 64 F CB -1.723 37.240 39.000 -0.062 0.000 1.095 64 F HN -0.264 nan 8.300 nan 0.000 0.565 65 F N 2.435 122.353 119.950 -0.054 0.000 2.051 65 F HA 0.061 4.591 4.527 0.005 0.000 0.296 65 F C 2.433 178.287 175.800 0.090 0.000 1.122 65 F CA 1.815 59.842 58.000 0.044 0.000 1.201 65 F CB -0.907 38.082 39.000 -0.018 0.000 0.978 65 F HN 0.104 nan 8.300 nan 0.000 0.472 66 G N -0.526 108.294 108.800 0.034 0.000 2.469 66 G HA2 -0.266 3.696 3.960 0.004 0.000 0.220 66 G HA3 -0.266 3.696 3.960 0.004 0.000 0.220 66 G C 1.899 176.763 174.900 -0.060 0.000 1.136 66 G CA 0.865 45.926 45.100 -0.064 0.000 0.759 66 G HN 0.683 nan 8.290 nan 0.000 0.562 67 G N 0.663 109.471 108.800 0.012 0.000 2.402 67 G HA2 -0.081 3.881 3.960 0.004 0.000 0.216 67 G HA3 -0.081 3.881 3.960 0.004 0.000 0.216 67 G C 1.804 176.723 174.900 0.032 0.000 1.162 67 G CA 0.663 45.783 45.100 0.034 0.000 0.777 67 G HN 0.429 nan 8.290 nan 0.000 0.539 68 L N 0.268 121.471 121.223 -0.033 0.000 2.017 68 L HA -0.106 4.237 4.340 0.004 0.000 0.208 68 L C 3.008 179.914 176.870 0.061 0.000 1.073 68 L CA 0.638 55.422 54.840 -0.094 0.000 0.745 68 L CB -0.602 41.178 42.059 -0.466 0.000 0.894 68 L HN 0.087 nan 8.230 nan 0.000 0.432 69 V N -0.864 119.007 119.914 -0.072 0.000 2.295 69 V HA -0.272 3.850 4.120 0.004 0.000 0.246 69 V C 2.585 178.705 176.094 0.044 0.000 1.049 69 V CA 2.071 64.364 62.300 -0.011 0.000 1.024 69 V CB -0.456 31.210 31.823 -0.261 0.000 0.648 69 V HN 0.374 nan 8.190 nan 0.000 0.447 70 S N -0.362 115.357 115.700 0.031 0.000 2.370 70 S HA -0.189 4.283 4.470 0.004 0.000 0.226 70 S C 1.784 176.459 174.600 0.126 0.000 1.033 70 S CA 1.893 60.132 58.200 0.065 0.000 1.011 70 S CB -0.437 62.803 63.200 0.066 0.000 0.852 70 S HN 0.575 nan 8.310 nan 0.000 0.457 71 F N 1.729 121.697 119.950 0.029 0.000 2.128 71 F HA 0.132 4.661 4.527 0.003 0.000 0.295 71 F C 1.894 177.745 175.800 0.084 0.000 1.100 71 F CA 0.707 58.736 58.000 0.048 0.000 1.260 71 F CB -0.413 38.611 39.000 0.041 0.000 1.009 71 F HN 0.101 nan 8.300 nan 0.000 0.476 72 I N 0.132 120.752 120.570 0.082 0.000 2.700 72 I HA -0.230 3.942 4.170 0.004 0.000 0.261 72 I C 1.537 177.633 176.117 -0.034 0.000 1.219 72 I CA 1.780 63.100 61.300 0.034 0.000 1.463 72 I CB -0.305 37.886 38.000 0.318 0.000 1.092 72 I HN 0.393 nan 8.210 nan 0.000 0.452 73 T N -3.796 110.735 114.554 -0.037 0.000 3.054 73 T HA 0.092 4.444 4.350 0.004 0.000 0.255 73 T C 1.606 176.260 174.700 -0.077 0.000 1.035 73 T CA 0.357 62.428 62.100 -0.048 0.000 0.941 73 T CB -0.125 68.727 68.868 -0.026 0.000 1.026 73 T HN 0.372 nan 8.240 nan 0.000 0.533 74 S N 0.235 115.853 115.700 -0.137 0.000 2.527 74 S HA 0.508 4.980 4.470 0.004 0.000 0.222 74 S C 1.076 175.599 174.600 -0.127 0.000 0.985 74 S CA 0.138 58.267 58.200 -0.118 0.000 0.921 74 S CB -0.113 63.020 63.200 -0.112 0.000 0.772 74 S HN 0.886 nan 8.310 nan 0.000 0.529 75 G N 0.991 109.693 108.800 -0.163 0.000 2.548 75 G HA2 0.537 4.500 3.960 0.004 0.000 0.301 75 G HA3 0.537 4.500 3.960 0.004 0.000 0.301 75 G C -3.485 171.357 174.900 -0.096 0.000 1.349 75 G CA -1.186 43.844 45.100 -0.116 0.000 0.792 75 G HN 0.056 nan 8.290 nan 0.000 0.481 76 P HA 0.391 nan 4.420 nan 0.000 0.269 76 P C -0.612 176.666 177.300 -0.036 0.000 1.209 76 P CA 0.001 63.079 63.100 -0.037 0.000 0.776 76 P CB 1.654 33.338 31.700 -0.026 0.000 0.876 77 V N 3.107 123.021 119.914 -0.001 0.000 2.823 77 V HA 0.271 4.393 4.120 0.004 0.000 0.312 77 V C 0.055 176.156 176.094 0.012 0.000 1.072 77 V CA -0.825 61.481 62.300 0.010 0.000 0.937 77 V CB 2.618 34.487 31.823 0.077 0.000 1.013 77 V HN 0.239 nan 8.190 nan 0.000 0.430 78 V N 3.537 123.439 119.914 -0.021 0.000 2.313 78 V HA 0.661 4.784 4.120 0.004 0.000 0.278 78 V C 0.452 176.499 176.094 -0.078 0.000 1.017 78 V CA -0.465 61.822 62.300 -0.021 0.000 0.823 78 V CB 1.309 33.125 31.823 -0.011 0.000 1.010 78 V HN 0.989 nan 8.190 nan 0.000 0.443 79 A N 7.525 130.321 122.820 -0.040 0.000 2.331 79 A HA 0.937 5.259 4.320 0.004 0.000 0.283 79 A C -0.273 177.373 177.584 0.104 0.000 1.142 79 A CA -0.296 51.691 52.037 -0.084 0.000 0.812 79 A CB 0.546 19.602 19.000 0.094 0.000 1.074 79 A HN 0.829 nan 8.150 nan 0.000 0.497 80 M N 1.596 121.102 119.600 -0.157 0.000 2.575 80 M HA 0.562 5.044 4.480 0.004 0.000 0.284 80 M C -1.417 174.663 176.300 -0.366 0.000 1.253 80 M CA -0.751 54.435 55.300 -0.190 0.000 0.861 80 M CB 2.456 34.926 32.600 -0.217 0.000 1.733 80 M HN 0.228 nan 8.290 nan 0.000 0.462 81 V N 1.680 121.287 119.914 -0.512 0.000 2.525 81 V HA 0.578 4.701 4.120 0.004 0.000 0.299 81 V C -1.492 174.301 176.094 -0.502 0.000 1.034 81 V CA -0.447 61.592 62.300 -0.435 0.000 0.863 81 V CB 1.780 33.292 31.823 -0.519 0.000 0.999 81 V HN 0.637 nan 8.190 nan 0.000 0.423 82 F N 2.359 122.143 119.950 -0.276 0.000 2.508 82 F HA 0.604 5.133 4.527 0.004 0.000 0.325 82 F C 0.276 175.953 175.800 -0.204 0.000 1.090 82 F CA -0.483 57.381 58.000 -0.228 0.000 0.945 82 F CB 2.014 40.818 39.000 -0.327 0.000 1.156 82 F HN 0.505 nan 8.300 nan 0.000 0.463 83 E N 1.570 121.840 120.200 0.117 0.000 2.212 83 E HA 0.740 5.093 4.350 0.004 0.000 0.268 83 E C -0.624 176.119 176.600 0.238 0.000 0.902 83 E CA -0.672 55.777 56.400 0.081 0.000 0.779 83 E CB 1.968 31.699 29.700 0.051 0.000 1.172 83 E HN 0.857 nan 8.360 nan 0.000 0.409 84 G N 2.728 111.648 108.800 0.200 0.000 2.325 84 G HA2 0.039 4.002 3.960 0.004 0.000 0.297 84 G HA3 0.039 4.002 3.960 0.004 0.000 0.297 84 G C -1.511 173.582 174.900 0.322 0.000 1.448 84 G CA -1.019 44.356 45.100 0.459 0.000 0.838 84 G HN 0.513 nan 8.290 nan 0.000 0.579 85 K N 0.130 120.778 120.400 0.414 0.000 2.447 85 K HA 0.422 4.744 4.320 0.004 0.000 0.281 85 K C 1.336 178.108 176.600 0.288 0.000 1.031 85 K CA 1.027 57.472 56.287 0.263 0.000 1.019 85 K CB 0.087 32.770 32.500 0.305 0.000 0.918 85 K HN 2.108 nan 8.250 nan 0.000 0.476 86 G N 3.031 111.919 108.800 0.147 0.000 2.321 86 G HA2 -0.281 3.681 3.960 0.004 0.000 0.287 86 G HA3 -0.281 3.681 3.960 0.004 0.000 0.287 86 G C 0.600 175.547 174.900 0.079 0.000 1.018 86 G CA 0.460 45.627 45.100 0.112 0.000 0.855 86 G HN 0.581 nan 8.290 nan 0.000 0.507 87 V N -0.674 119.203 119.914 -0.061 0.000 2.490 87 V HA -0.179 3.943 4.120 0.004 0.000 0.250 87 V C 2.745 178.658 176.094 -0.301 0.000 1.061 87 V CA 2.632 64.642 62.300 -0.483 0.000 1.064 87 V CB -0.109 31.248 31.823 -0.778 0.000 0.670 87 V HN 0.410 nan 8.190 nan 0.000 0.461 88 V N 0.555 120.385 119.914 -0.141 0.000 2.233 88 V HA -0.244 3.879 4.120 0.004 0.000 0.247 88 V C 2.799 178.875 176.094 -0.031 0.000 1.050 88 V CA 2.396 64.649 62.300 -0.079 0.000 1.010 88 V CB -1.285 30.520 31.823 -0.029 0.000 0.637 88 V HN 0.639 nan 8.190 nan 0.000 0.444 89 A N -0.996 121.827 122.820 0.006 0.000 1.930 89 A HA -0.195 4.128 4.320 0.004 0.000 0.217 89 A C 2.540 180.162 177.584 0.063 0.000 1.175 89 A CA 2.036 54.095 52.037 0.037 0.000 0.627 89 A CB -0.703 18.324 19.000 0.046 0.000 0.815 89 A HN 0.482 nan 8.150 nan 0.000 0.443 90 S N -0.204 115.550 115.700 0.090 0.000 2.356 90 S HA -0.050 4.422 4.470 0.004 0.000 0.223 90 S C 2.203 176.914 174.600 0.186 0.000 1.032 90 S CA 1.573 59.880 58.200 0.179 0.000 1.005 90 S CB -0.485 62.944 63.200 0.382 0.000 0.867 90 S HN 0.816 nan 8.310 nan 0.000 0.449 91 A N 2.233 125.115 122.820 0.103 0.000 1.940 91 A HA -0.090 4.232 4.320 0.004 0.000 0.219 91 A C 2.272 179.951 177.584 0.160 0.000 1.176 91 A CA 1.232 53.371 52.037 0.169 0.000 0.631 91 A CB -0.558 18.363 19.000 -0.132 0.000 0.814 91 A HN 0.506 nan 8.150 nan 0.000 0.446 92 R N -1.162 119.390 120.500 0.086 0.000 2.075 92 R HA -0.059 4.283 4.340 0.004 0.000 0.232 92 R C 2.046 178.395 176.300 0.081 0.000 1.126 92 R CA 1.250 57.397 56.100 0.080 0.000 0.963 92 R CB -1.061 29.274 30.300 0.060 0.000 0.858 92 R HN 0.515 nan 8.270 nan 0.000 0.435 93 L N 0.925 122.196 121.223 0.080 0.000 2.083 93 L HA -0.067 4.275 4.340 0.004 0.000 0.209 93 L C 2.268 179.170 176.870 0.054 0.000 1.083 93 L CA 1.575 56.452 54.840 0.062 0.000 0.752 93 L CB -0.307 41.789 42.059 0.063 0.000 0.899 93 L HN 0.089 nan 8.230 nan 0.000 0.433 94 M N -1.555 118.090 119.600 0.076 0.000 2.296 94 M HA -0.174 4.309 4.480 0.004 0.000 0.265 94 M C 2.064 178.378 176.300 0.022 0.000 1.064 94 M CA 1.532 56.846 55.300 0.022 0.000 1.109 94 M CB -0.220 32.373 32.600 -0.012 0.000 1.396 94 M HN 0.254 nan 8.290 nan 0.000 0.430 95 I N -0.646 119.972 120.570 0.081 0.000 2.333 95 I HA 0.030 4.202 4.170 0.004 0.000 0.246 95 I C 1.370 177.520 176.117 0.055 0.000 1.106 95 I CA 0.827 62.178 61.300 0.086 0.000 1.411 95 I CB -0.216 37.852 38.000 0.114 0.000 1.082 95 I HN 0.474 nan 8.210 nan 0.000 0.420 96 G N 0.329 109.156 108.800 0.045 0.000 2.337 96 G HA2 -0.073 3.890 3.960 0.004 0.000 0.197 96 G HA3 -0.073 3.890 3.960 0.004 0.000 0.197 96 G C -0.608 174.311 174.900 0.032 0.000 1.238 96 G CA -0.344 44.773 45.100 0.028 0.000 1.119 96 G HN 0.292 nan 8.290 nan 0.000 0.514 97 V N -2.817 117.110 119.914 0.023 0.000 3.177 97 V HA 0.830 4.953 4.120 0.004 0.000 0.319 97 V C 1.718 177.823 176.094 0.019 0.000 1.125 97 V CA 0.848 63.161 62.300 0.023 0.000 1.029 97 V CB 0.719 32.550 31.823 0.014 0.000 1.119 97 V HN 1.380 nan 8.190 nan 0.000 0.452 98 T N 1.123 115.687 114.554 0.016 0.000 2.620 98 T HA -0.212 4.141 4.350 0.004 0.000 0.267 98 T C 0.969 175.659 174.700 -0.016 0.000 1.044 98 T CA 2.622 64.722 62.100 0.000 0.000 1.161 98 T CB -0.567 68.295 68.868 -0.010 0.000 0.862 98 T HN 0.864 nan 8.240 nan 0.000 0.438 99 N N 1.855 120.545 118.700 -0.017 0.000 2.414 99 N HA 0.179 4.921 4.740 0.004 0.000 0.256 99 N C -2.234 173.268 175.510 -0.012 0.000 1.029 99 N CA -2.409 50.627 53.050 -0.023 0.000 0.948 99 N CB 1.643 40.115 38.487 -0.024 0.000 1.102 99 N HN -0.080 nan 8.380 nan 0.000 0.496 100 P HA -0.109 nan 4.420 nan 0.000 0.216 100 P C 1.291 178.585 177.300 -0.009 0.000 1.150 100 P CA 1.077 64.177 63.100 -0.000 0.000 0.837 100 P CB 0.287 31.992 31.700 0.009 0.000 0.786 101 L N -1.563 119.652 121.223 -0.014 0.000 2.275 101 L HA -0.105 4.238 4.340 0.004 0.000 0.215 101 L C 2.148 179.008 176.870 -0.017 0.000 1.119 101 L CA 1.259 56.089 54.840 -0.017 0.000 0.790 101 L CB -0.755 41.294 42.059 -0.017 0.000 0.919 101 L HN -0.017 nan 8.230 nan 0.000 0.443 102 A N -1.461 121.351 122.820 -0.015 0.000 2.238 102 A HA 0.127 4.450 4.320 0.004 0.000 0.210 102 A C 1.135 178.711 177.584 -0.013 0.000 1.179 102 A CA -0.070 51.959 52.037 -0.013 0.000 0.827 102 A CB 0.022 19.016 19.000 -0.010 0.000 0.856 102 A HN 0.235 nan 8.150 nan 0.000 0.488 103 S N 1.017 116.708 115.700 -0.014 0.000 2.548 103 S HA 0.506 4.978 4.470 0.004 0.000 0.277 103 S C 0.540 175.123 174.600 -0.028 0.000 1.315 103 S CA -0.091 58.100 58.200 -0.015 0.000 1.050 103 S CB 1.050 64.244 63.200 -0.010 0.000 0.918 103 S HN 0.647 nan 8.310 nan 0.000 0.497 104 A N 5.195 127.998 122.820 -0.028 0.000 2.445 104 A HA 0.459 4.781 4.320 0.004 0.000 0.242 104 A C -2.090 175.459 177.584 -0.059 0.000 1.075 104 A CA -1.369 50.645 52.037 -0.038 0.000 0.777 104 A CB -0.415 18.567 19.000 -0.030 0.000 1.013 104 A HN 0.546 nan 8.150 nan 0.000 0.493 105 P HA 0.248 nan 4.420 nan 0.000 0.268 105 P C 0.862 178.105 177.300 -0.095 0.000 1.205 105 P CA 1.338 64.379 63.100 -0.098 0.000 0.771 105 P CB 1.031 32.678 31.700 -0.088 0.000 0.858 106 G N 1.450 110.175 108.800 -0.125 0.000 2.339 106 G HA2 -0.203 3.760 3.960 0.004 0.000 0.209 106 G HA3 -0.203 3.760 3.960 0.004 0.000 0.209 106 G C 0.281 175.120 174.900 -0.101 0.000 1.015 106 G CA 0.250 45.286 45.100 -0.106 0.000 0.635 106 G HN 0.874 nan 8.290 nan 0.000 0.499 107 S N 0.442 116.088 115.700 -0.089 0.000 2.632 107 S HA 0.717 5.190 4.470 0.004 0.000 0.271 107 S C 1.579 176.142 174.600 -0.062 0.000 1.260 107 S CA -0.140 58.024 58.200 -0.060 0.000 1.010 107 S CB 1.660 64.842 63.200 -0.030 0.000 0.965 107 S HN 0.374 nan 8.310 nan 0.000 0.534 108 I N 0.929 121.503 120.570 0.007 0.000 2.127 108 I HA -0.202 3.970 4.170 0.004 0.000 0.241 108 I C 2.942 179.142 176.117 0.138 0.000 1.075 108 I CA 1.476 62.852 61.300 0.127 0.000 1.334 108 I CB -0.354 37.739 38.000 0.155 0.000 1.040 108 I HN 0.694 nan 8.210 nan 0.000 0.405 109 R N 0.517 121.066 120.500 0.082 0.000 2.092 109 R HA -0.068 4.275 4.340 0.004 0.000 0.231 109 R C 2.417 178.719 176.300 0.004 0.000 1.119 109 R CA 1.251 57.393 56.100 0.069 0.000 0.970 109 R CB -0.608 29.723 30.300 0.052 0.000 0.864 109 R HN 0.457 nan 8.270 nan 0.000 0.440 110 G N 0.894 109.669 108.800 -0.042 0.000 2.432 110 G HA2 -0.226 3.737 3.960 0.004 0.000 0.219 110 G HA3 -0.226 3.737 3.960 0.004 0.000 0.219 110 G C 0.829 175.634 174.900 -0.159 0.000 1.135 110 G CA 0.845 45.896 45.100 -0.080 0.000 0.767 110 G HN 0.216 nan 8.290 nan 0.000 0.550 111 D N -0.451 119.773 120.400 -0.294 0.000 2.271 111 D HA 0.087 4.729 4.640 0.004 0.000 0.206 111 D C 1.338 177.226 176.300 -0.685 0.000 0.967 111 D CA 0.506 54.145 54.000 -0.601 0.000 0.867 111 D CB 0.070 40.256 40.800 -1.024 0.000 0.960 111 D HN 0.416 nan 8.370 nan 0.000 0.509 112 F N -0.146 119.800 119.950 -0.007 0.000 2.784 112 F HA 0.345 4.872 4.527 -0.000 0.000 0.323 112 F C 1.337 177.138 175.800 0.002 0.000 1.085 112 F CA -0.466 57.533 58.000 -0.001 0.000 1.196 112 F CB 0.503 39.505 39.000 0.003 0.000 1.053 112 F HN -0.230 nan 8.300 nan 0.000 0.578 113 G N 0.174 109.059 108.800 0.141 0.000 2.454 113 G HA2 0.527 4.489 3.960 0.004 0.000 0.329 113 G HA3 0.527 4.489 3.960 0.004 0.000 0.329 113 G C 0.203 175.125 174.900 0.037 0.000 1.177 113 G CA -0.062 45.091 45.100 0.088 0.000 0.951 113 G HN 0.055 nan 8.290 nan 0.000 0.485 114 V N -2.774 117.153 119.914 0.021 0.000 3.380 114 V HA 0.350 4.473 4.120 0.004 0.000 0.277 114 V C -0.326 175.758 176.094 -0.016 0.000 1.590 114 V CA 0.221 62.522 62.300 0.001 0.000 1.019 114 V CB 0.807 32.632 31.823 0.002 0.000 0.828 114 V HN 0.494 nan 8.190 nan 0.000 0.427 115 D N -0.190 120.195 120.400 -0.025 0.000 2.780 115 D HA 0.494 5.136 4.640 0.004 0.000 0.242 115 D C 0.908 177.168 176.300 -0.067 0.000 1.135 115 D CA -0.191 53.778 54.000 -0.052 0.000 0.859 115 D CB 2.736 43.495 40.800 -0.069 0.000 1.530 115 D HN -0.139 nan 8.370 nan 0.000 0.493 116 V N 2.996 122.860 119.914 -0.083 0.000 2.469 116 V HA -0.076 4.047 4.120 0.004 0.000 0.251 116 V C 2.216 178.227 176.094 -0.139 0.000 1.064 116 V CA 2.234 64.471 62.300 -0.105 0.000 1.066 116 V CB -0.448 31.296 31.823 -0.133 0.000 0.667 116 V HN 0.730 nan 8.190 nan 0.000 0.461 117 G N -0.424 108.272 108.800 -0.172 0.000 2.650 117 G HA2 -0.069 3.893 3.960 0.004 0.000 0.214 117 G HA3 -0.069 3.893 3.960 0.004 0.000 0.214 117 G C 0.999 175.721 174.900 -0.297 0.000 1.136 117 G CA -0.070 44.886 45.100 -0.239 0.000 0.789 117 G HN 0.360 nan 8.290 nan 0.000 0.536 118 R N 1.033 121.418 120.500 -0.193 0.000 2.835 118 R HA 0.122 4.464 4.340 0.004 0.000 0.290 118 R C -0.004 176.291 176.300 -0.007 0.000 1.410 118 R CA -0.388 55.633 56.100 -0.131 0.000 1.590 118 R CB 0.194 30.416 30.300 -0.130 0.000 1.288 118 R HN 0.381 nan 8.270 nan 0.000 0.637 119 N N 0.908 119.624 118.700 0.026 0.000 2.362 119 N HA 0.024 4.766 4.740 0.004 0.000 0.204 119 N C 1.017 176.585 175.510 0.097 0.000 1.166 119 N CA -0.175 52.908 53.050 0.054 0.000 0.831 119 N CB -0.181 38.330 38.487 0.040 0.000 1.008 119 N HN 0.495 nan 8.380 nan 0.000 0.472 120 I N -2.006 118.635 120.570 0.118 0.000 4.381 120 I HA -0.388 3.785 4.170 0.004 0.000 0.070 120 I C 0.303 176.483 176.117 0.105 0.000 0.586 120 I CA 1.770 63.138 61.300 0.113 0.000 1.055 120 I CB -0.840 37.224 38.000 0.106 0.000 0.943 120 I HN 0.370 nan 8.210 nan 0.000 0.171 121 I N -0.207 120.426 120.570 0.107 0.000 2.913 121 I HA 0.680 4.852 4.170 0.004 0.000 0.302 121 I C -0.497 175.680 176.117 0.101 0.000 1.246 121 I CA -0.210 61.141 61.300 0.086 0.000 1.010 121 I CB 2.303 40.354 38.000 0.084 0.000 1.259 121 I HN 0.075 nan 8.210 nan 0.000 0.434 122 G N 3.690 112.538 108.800 0.081 0.000 2.662 122 G HA2 0.693 4.655 3.960 0.004 0.000 0.302 122 G HA3 0.693 4.655 3.960 0.004 0.000 0.302 122 G C -1.148 173.788 174.900 0.061 0.000 1.389 122 G CA -0.556 44.618 45.100 0.125 0.000 0.998 122 G HN 0.908 nan 8.290 nan 0.000 0.502 123 G N 0.076 108.922 108.800 0.076 0.000 2.537 123 G HA2 0.553 4.516 3.960 0.004 0.000 0.308 123 G HA3 0.553 4.516 3.960 0.004 0.000 0.308 123 G C 0.004 174.967 174.900 0.105 0.000 1.237 123 G CA -0.434 44.685 45.100 0.032 0.000 0.968 123 G HN 0.757 nan 8.290 nan 0.000 0.481 124 S N 0.212 115.980 115.700 0.114 0.000 2.552 124 S HA 0.082 4.554 4.470 0.004 0.000 0.289 124 S C 1.027 175.673 174.600 0.077 0.000 1.304 124 S CA 0.268 58.542 58.200 0.123 0.000 1.063 124 S CB 1.155 64.426 63.200 0.119 0.000 0.848 124 S HN 0.780 nan 8.310 nan 0.000 0.499 125 D N 0.220 120.666 120.400 0.077 0.000 2.349 125 D HA 0.041 4.683 4.640 0.004 0.000 0.215 125 D C 0.553 176.880 176.300 0.045 0.000 1.016 125 D CA 0.187 54.225 54.000 0.063 0.000 0.870 125 D CB -0.023 40.820 40.800 0.071 0.000 0.917 125 D HN 0.434 nan 8.370 nan 0.000 0.524 126 S N -2.080 113.644 115.700 0.040 0.000 2.611 126 S HA 0.311 4.784 4.470 0.004 0.000 0.268 126 S C 0.554 175.169 174.600 0.025 0.000 1.156 126 S CA -0.447 57.770 58.200 0.029 0.000 0.817 126 S CB 1.276 64.492 63.200 0.026 0.000 1.122 126 S HN -0.200 nan 8.310 nan 0.000 0.466 127 V N 1.464 121.388 119.914 0.018 0.000 2.407 127 V HA -0.124 3.999 4.120 0.004 0.000 0.248 127 V C 2.499 178.604 176.094 0.018 0.000 1.055 127 V CA 2.537 64.845 62.300 0.014 0.000 1.049 127 V CB -1.244 30.584 31.823 0.009 0.000 0.662 127 V HN 0.899 nan 8.190 nan 0.000 0.455 128 E N 0.422 120.632 120.200 0.017 0.000 2.038 128 E HA -0.166 4.187 4.350 0.004 0.000 0.195 128 E C 2.459 179.072 176.600 0.021 0.000 1.000 128 E CA 1.795 58.204 56.400 0.016 0.000 0.803 128 E CB -0.621 29.086 29.700 0.012 0.000 0.750 128 E HN 0.508 nan 8.360 nan 0.000 0.448 129 S N 0.248 115.964 115.700 0.026 0.000 2.383 129 S HA -0.121 4.352 4.470 0.004 0.000 0.227 129 S C 2.019 176.651 174.600 0.054 0.000 1.026 129 S CA 0.906 59.127 58.200 0.034 0.000 0.981 129 S CB -0.362 62.861 63.200 0.038 0.000 0.818 129 S HN 0.413 nan 8.310 nan 0.000 0.472 130 A N 2.962 125.817 122.820 0.058 0.000 1.883 130 A HA -0.174 4.149 4.320 0.004 0.000 0.217 130 A C 1.931 179.554 177.584 0.065 0.000 1.186 130 A CA 1.651 53.735 52.037 0.078 0.000 0.624 130 A CB -0.759 18.271 19.000 0.050 0.000 0.822 130 A HN 0.457 nan 8.150 nan 0.000 0.444 131 N N -0.522 118.202 118.700 0.040 0.000 2.166 131 N HA -0.166 4.577 4.740 0.004 0.000 0.186 131 N C 1.852 177.384 175.510 0.037 0.000 1.019 131 N CA 1.463 54.533 53.050 0.033 0.000 0.856 131 N CB -0.476 38.023 38.487 0.020 0.000 0.993 131 N HN 0.623 nan 8.380 nan 0.000 0.426 132 R N 1.277 121.797 120.500 0.034 0.000 2.066 132 R HA -0.045 4.298 4.340 0.004 0.000 0.232 132 R C 1.718 178.043 176.300 0.041 0.000 1.131 132 R CA 1.262 57.380 56.100 0.030 0.000 0.955 132 R CB 0.036 30.349 30.300 0.021 0.000 0.851 132 R HN 0.272 nan 8.270 nan 0.000 0.432 133 E N 0.202 120.428 120.200 0.044 0.000 2.110 133 E HA -0.180 4.173 4.350 0.004 0.000 0.193 133 E C 2.021 178.598 176.600 -0.037 0.000 0.988 133 E CA 1.409 57.811 56.400 0.002 0.000 0.804 133 E CB -0.068 29.598 29.700 -0.057 0.000 0.745 133 E HN 0.397 nan 8.360 nan 0.000 0.458 134 I N 0.937 121.541 120.570 0.057 0.000 2.226 134 I HA -0.266 3.907 4.170 0.004 0.000 0.245 134 I C 2.456 178.691 176.117 0.197 0.000 1.100 134 I CA 0.995 62.395 61.300 0.166 0.000 1.374 134 I CB -0.239 37.822 38.000 0.103 0.000 1.057 134 I HN 0.095 nan 8.210 nan 0.000 0.413 135 A N 0.331 123.217 122.820 0.110 0.000 2.014 135 A HA -0.151 4.171 4.320 0.004 0.000 0.218 135 A C 2.194 179.817 177.584 0.066 0.000 1.163 135 A CA 1.159 53.248 52.037 0.087 0.000 0.652 135 A CB -0.524 18.504 19.000 0.046 0.000 0.808 135 A HN 0.387 nan 8.150 nan 0.000 0.449 136 L N -2.036 119.218 121.223 0.051 0.000 2.072 136 L HA 0.031 4.373 4.340 0.004 0.000 0.205 136 L C 1.949 178.745 176.870 -0.124 0.000 1.079 136 L CA 1.731 56.543 54.840 -0.048 0.000 0.752 136 L CB -0.580 41.442 42.059 -0.062 0.000 0.906 136 L HN 0.533 nan 8.230 nan 0.000 0.436 137 W N -1.594 119.587 121.300 -0.199 0.000 2.640 137 W HA 0.179 4.841 4.660 0.004 0.000 0.268 137 W C 0.408 176.731 176.519 -0.327 0.000 1.263 137 W CA -0.118 57.061 57.345 -0.278 0.000 1.344 137 W CB -0.102 29.130 29.460 -0.379 0.000 1.093 137 W HN -0.121 nan 8.180 nan 0.000 0.603 138 F N 0.551 120.593 119.950 0.154 0.000 2.538 138 F HA 0.403 4.933 4.527 0.004 0.000 0.325 138 F C 0.433 176.259 175.800 0.044 0.000 1.066 138 F CA -1.520 56.541 58.000 0.102 0.000 0.946 138 F CB 1.184 40.248 39.000 0.106 0.000 1.199 138 F HN -0.549 nan 8.300 nan 0.000 0.473 139 K N 2.607 123.136 120.400 0.215 0.000 2.098 139 K HA 0.297 4.620 4.320 0.004 0.000 0.261 139 K C -1.962 174.717 176.600 0.131 0.000 0.987 139 K CA -1.505 54.854 56.287 0.119 0.000 0.916 139 K CB 1.028 33.569 32.500 0.068 0.000 1.039 139 K HN 0.203 nan 8.250 nan 0.000 0.455 140 P HA -0.200 nan 4.420 nan 0.000 0.216 140 P C 0.155 177.485 177.300 0.050 0.000 1.153 140 P CA 1.388 64.522 63.100 0.056 0.000 0.858 140 P CB 0.257 31.977 31.700 0.034 0.000 0.789 141 E N -0.598 119.632 120.200 0.051 0.000 2.472 141 E HA -0.128 4.225 4.350 0.004 0.000 0.200 141 E C 1.274 177.909 176.600 0.058 0.000 1.046 141 E CA 0.728 57.153 56.400 0.042 0.000 0.871 141 E CB -0.659 29.061 29.700 0.034 0.000 0.806 141 E HN 0.490 nan 8.360 nan 0.000 0.533 142 E N -0.119 120.141 120.200 0.100 0.000 2.474 142 E HA 0.129 4.482 4.350 0.004 0.000 0.195 142 E C -0.178 176.469 176.600 0.078 0.000 1.039 142 E CA -0.008 56.479 56.400 0.146 0.000 0.881 142 E CB 0.387 30.271 29.700 0.307 0.000 0.970 142 E HN 0.190 nan 8.360 nan 0.000 0.486 143 L N 1.755 122.987 121.223 0.015 0.000 2.341 143 L HA 0.382 4.725 4.340 0.004 0.000 0.278 143 L C -0.052 176.788 176.870 -0.051 0.000 1.005 143 L CA -0.852 53.944 54.840 -0.073 0.000 0.818 143 L CB 1.706 43.711 42.059 -0.090 0.000 1.259 143 L HN -0.047 nan 8.230 nan 0.000 0.418 144 L N 1.854 123.034 121.223 -0.071 0.000 2.483 144 L HA 0.072 4.414 4.340 0.004 0.000 0.276 144 L C 1.357 178.206 176.870 -0.035 0.000 1.213 144 L CA 0.253 55.066 54.840 -0.045 0.000 0.843 144 L CB 0.808 42.837 42.059 -0.050 0.000 1.107 144 L HN 0.833 nan 8.230 nan 0.000 0.487 145 T N -3.074 111.468 114.554 -0.020 0.000 2.978 145 T HA 0.148 4.501 4.350 0.004 0.000 0.248 145 T C 0.492 175.186 174.700 -0.010 0.000 1.018 145 T CA -0.261 61.830 62.100 -0.014 0.000 1.026 145 T CB 0.397 69.260 68.868 -0.008 0.000 1.032 145 T HN 0.390 nan 8.240 nan 0.000 0.485 146 E N 1.670 121.865 120.200 -0.007 0.000 2.092 146 E HA 0.556 4.908 4.350 0.004 0.000 0.271 146 E C -0.096 176.506 176.600 0.003 0.000 0.919 146 E CA -0.265 56.134 56.400 -0.001 0.000 0.760 146 E CB 2.210 31.911 29.700 0.002 0.000 1.106 146 E HN 0.171 nan 8.360 nan 0.000 0.408 147 V N 2.115 122.034 119.914 0.008 0.000 4.255 147 V HA 0.163 4.286 4.120 0.004 0.000 0.186 147 V C -0.051 176.065 176.094 0.037 0.000 1.068 147 V CA -0.502 61.811 62.300 0.022 0.000 1.418 147 V CB -0.312 31.526 31.823 0.025 0.000 1.876 147 V HN 0.707 nan 8.190 nan 0.000 0.469 148 K N 1.509 121.935 120.400 0.042 0.000 5.728 148 K HA -0.142 4.180 4.320 0.004 0.000 0.427 148 K C -1.633 175.019 176.600 0.086 0.000 1.056 148 K CA 0.566 56.886 56.287 0.055 0.000 1.274 148 K CB -1.279 31.243 32.500 0.036 0.000 1.831 148 K HN 0.452 nan 8.250 nan 0.000 0.384 149 P HA -0.119 nan 4.420 nan 0.000 0.214 149 P C -0.603 176.766 177.300 0.116 0.000 1.206 149 P CA 0.603 63.796 63.100 0.154 0.000 0.715 149 P CB 0.217 32.074 31.700 0.262 0.000 0.633 150 N N -0.825 117.942 118.700 0.112 0.000 2.292 150 N HA 0.250 4.992 4.740 0.004 0.000 0.303 150 N C -2.075 173.475 175.510 0.068 0.000 1.140 150 N CA -1.586 51.499 53.050 0.058 0.000 0.788 150 N CB 2.230 40.719 38.487 0.002 0.000 1.361 150 N HN 0.230 nan 8.380 nan 0.000 0.489 151 P HA -0.013 nan 4.420 nan 0.000 0.236 151 P C 0.001 177.309 177.300 0.014 0.000 1.177 151 P CA 0.860 63.991 63.100 0.052 0.000 0.773 151 P CB 0.370 32.093 31.700 0.038 0.000 0.878 152 N N -0.350 118.339 118.700 -0.018 0.000 2.416 152 N HA 0.014 4.756 4.740 0.004 0.000 0.177 152 N C 1.513 176.958 175.510 -0.110 0.000 1.036 152 N CA 0.599 53.619 53.050 -0.050 0.000 0.901 152 N CB -0.109 38.349 38.487 -0.049 0.000 0.976 152 N HN 0.175 nan 8.380 nan 0.000 0.444 153 L N -0.584 120.534 121.223 -0.175 0.000 2.316 153 L HA 0.147 4.490 4.340 0.004 0.000 0.207 153 L C -0.179 176.371 176.870 -0.533 0.000 1.070 153 L CA 0.872 55.467 54.840 -0.410 0.000 0.820 153 L CB -0.438 41.262 42.059 -0.597 0.000 0.992 153 L HN 0.010 nan 8.230 nan 0.000 0.466 154 Y N 0.040 120.339 120.300 -0.003 0.000 2.393 154 Y HA 0.391 4.943 4.550 0.004 0.000 0.341 154 Y C 0.661 176.564 175.900 0.004 0.000 0.988 154 Y CA -1.650 56.453 58.100 0.005 0.000 1.078 154 Y CB 1.146 39.616 38.460 0.016 0.000 1.203 154 Y HN -0.041 nan 8.280 nan 0.000 0.453 155 E N 0.000 120.303 120.200 0.172 0.000 2.725 155 E HA 0.000 4.353 4.350 0.004 0.000 0.291 155 E CA 0.000 56.457 56.400 0.095 0.000 0.976 155 E CB 0.000 29.744 29.700 0.073 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440