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 3kis_1_l DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -0.974 113.580 114.554 -0.001 0.000 2.701 6 T HA 0.205 4.555 4.350 0.000 0.000 0.303 6 T C 1.179 175.879 174.700 -0.001 0.000 1.030 6 T CA -0.198 61.901 62.100 -0.001 0.000 1.010 6 T CB 0.583 69.451 68.868 -0.001 0.000 1.007 6 T HN 0.185 nan 8.240 nan 0.000 0.532 7 I N 1.463 122.033 120.570 -0.001 0.000 2.277 7 I HA -0.033 4.137 4.170 0.000 0.000 0.243 7 I C 2.685 178.801 176.117 -0.001 0.000 1.094 7 I CA 0.926 62.226 61.300 -0.001 0.000 1.393 7 I CB -1.078 36.922 38.000 -0.001 0.000 1.078 7 I HN 0.829 nan 8.210 nan 0.000 0.417 8 N N 0.534 119.234 118.700 -0.000 0.000 2.258 8 N HA -0.249 4.491 4.740 0.000 0.000 0.187 8 N C 1.722 177.232 175.510 -0.000 0.000 1.012 8 N CA 1.458 54.508 53.050 -0.000 0.000 0.870 8 N CB 0.068 38.555 38.487 -0.000 0.000 0.977 8 N HN 0.541 nan 8.380 nan 0.000 0.434 9 Q N 0.148 119.948 119.800 -0.000 0.000 2.079 9 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 9 Q C 2.360 178.360 176.000 -0.001 0.000 0.974 9 Q CA 0.942 56.745 55.803 -0.000 0.000 0.840 9 Q CB -0.027 28.711 28.738 -0.001 0.000 0.898 9 Q HN 0.440 nan 8.270 nan 0.000 0.430 10 L N 0.307 121.530 121.223 -0.001 0.000 2.131 10 L HA -0.140 4.200 4.340 0.000 0.000 0.210 10 L C 2.117 178.987 176.870 -0.001 0.000 1.092 10 L CA 0.628 55.468 54.840 -0.001 0.000 0.759 10 L CB -0.447 41.612 42.059 -0.001 0.000 0.903 10 L HN 0.073 nan 8.230 nan 0.000 0.435 11 V N -0.490 119.424 119.914 -0.000 0.000 3.383 11 V HA -0.130 3.990 4.120 0.000 0.000 0.272 11 V C 2.065 178.158 176.094 -0.000 0.000 1.181 11 V CA 1.228 63.528 62.300 -0.000 0.000 1.171 11 V CB -0.905 30.918 31.823 -0.000 0.000 0.800 11 V HN 0.452 nan 8.190 nan 0.000 0.515 12 R N -0.529 119.971 120.500 -0.000 0.000 2.580 12 R HA 0.227 4.567 4.340 0.000 0.000 0.169 12 R C 2.100 178.400 176.300 -0.000 0.000 1.399 12 R CA -0.208 55.892 56.100 -0.000 0.000 1.206 12 R CB -0.348 29.952 30.300 -0.000 0.000 1.215 12 R HN 0.096 nan 8.270 nan 0.000 0.486 13 K N 0.660 121.059 120.400 -0.000 0.000 2.057 13 K HA 0.027 4.347 4.320 0.000 0.000 0.207 13 K C 0.672 177.271 176.600 -0.000 0.000 1.049 13 K CA 1.242 57.529 56.287 -0.000 0.000 0.931 13 K CB -0.609 31.890 32.500 -0.000 0.000 0.714 13 K HN 0.525 nan 8.250 nan 0.000 0.440 14 G N 0.380 109.180 108.800 -0.000 0.000 2.888 14 G HA2 -0.247 3.713 3.960 0.000 0.000 0.441 14 G HA3 -0.247 3.713 3.960 0.000 0.000 0.441 14 G C -1.031 173.869 174.900 -0.001 0.000 1.461 14 G CA -0.529 44.571 45.100 -0.001 0.000 0.897 14 G HN 0.099 nan 8.290 nan 0.000 0.547 15 R N 0.472 120.971 120.500 -0.001 0.000 2.410 15 R HA 0.394 4.734 4.340 0.000 0.000 0.288 15 R C 0.455 176.754 176.300 -0.001 0.000 1.051 15 R CA -0.545 55.555 56.100 -0.001 0.000 1.021 15 R CB 1.253 31.552 30.300 -0.001 0.000 1.032 15 R HN 0.748 nan 8.270 nan 0.000 0.481 16 E N 2.567 122.767 120.200 -0.001 0.000 2.146 16 E HA 0.074 4.424 4.350 0.000 0.000 0.282 16 E C -0.419 176.181 176.600 -0.001 0.000 0.989 16 E CA -0.618 55.782 56.400 -0.001 0.000 0.799 16 E CB 0.791 30.490 29.700 -0.001 0.000 1.088 16 E HN 0.035 nan 8.360 nan 0.000 0.397 17 K N 2.536 122.936 120.400 -0.001 0.000 2.380 17 K HA -0.015 4.305 4.320 0.000 0.000 0.267 17 K C 1.143 177.742 176.600 -0.002 0.000 0.990 17 K CA 0.191 56.477 56.287 -0.002 0.000 0.946 17 K CB 1.154 33.653 32.500 -0.001 0.000 0.937 17 K HN 0.491 nan 8.250 nan 0.000 0.491 18 V N 0.700 120.612 119.914 -0.003 0.000 2.221 18 V HA -0.003 4.117 4.120 0.000 0.000 0.240 18 V C 0.733 176.825 176.094 -0.003 0.000 1.041 18 V CA 0.967 63.265 62.300 -0.003 0.000 0.991 18 V CB -0.717 31.103 31.823 -0.004 0.000 0.634 18 V HN 1.034 nan 8.190 nan 0.000 0.450 19 R N 1.066 121.564 120.500 -0.003 0.000 1.331 19 R HA -0.115 4.225 4.340 0.000 0.000 0.415 19 R C -0.600 175.698 176.300 -0.003 0.000 1.317 19 R CA 0.638 56.737 56.100 -0.003 0.000 1.070 19 R CB -0.409 29.890 30.300 -0.001 0.000 3.226 19 R HN 0.928 nan 8.270 nan 0.000 0.497 20 K N 4.687 125.084 120.400 -0.005 0.000 2.208 20 K HA 0.437 4.757 4.320 0.000 0.000 0.247 20 K C -0.947 175.650 176.600 -0.005 0.000 0.953 20 K CA -0.809 55.474 56.287 -0.006 0.000 0.837 20 K CB 1.586 34.080 32.500 -0.010 0.000 1.131 20 K HN 0.437 nan 8.250 nan 0.000 0.431 21 K N 1.178 121.575 120.400 -0.006 0.000 2.276 21 K HA 0.077 4.397 4.320 0.000 0.000 0.285 21 K C -0.104 176.491 176.600 -0.009 0.000 1.062 21 K CA -0.361 55.924 56.287 -0.003 0.000 0.918 21 K CB 1.218 33.718 32.500 -0.001 0.000 1.055 21 K HN 0.645 nan 8.250 nan 0.000 0.477 22 S N 3.340 119.036 115.700 -0.006 0.000 2.643 22 S HA -0.028 4.442 4.470 0.000 0.000 0.329 22 S C 0.838 175.427 174.600 -0.019 0.000 1.193 22 S CA -0.098 58.094 58.200 -0.013 0.000 1.293 22 S CB -0.089 63.107 63.200 -0.008 0.000 1.205 22 S HN 0.488 nan 8.310 nan 0.000 0.550 23 K N 2.893 123.273 120.400 -0.034 0.000 2.520 23 K HA -0.040 4.280 4.320 0.000 0.000 0.197 23 K C -0.133 176.418 176.600 -0.082 0.000 1.044 23 K CA 0.660 56.916 56.287 -0.051 0.000 0.938 23 K CB -0.004 32.460 32.500 -0.059 0.000 0.767 23 K HN 0.457 nan 8.250 nan 0.000 0.481 24 V N 2.175 122.050 119.914 -0.064 0.000 2.707 24 V HA 0.086 4.206 4.120 0.000 0.000 0.271 24 V C -2.574 173.549 176.094 0.049 0.000 1.013 24 V CA -1.194 61.059 62.300 -0.079 0.000 0.908 24 V CB 1.983 33.696 31.823 -0.183 0.000 1.051 24 V HN 0.015 nan 8.190 nan 0.000 0.476 25 P HA 0.202 nan 4.420 nan 0.000 0.237 25 P C 0.583 177.870 177.300 -0.022 0.000 1.788 25 P CA -0.093 63.015 63.100 0.014 0.000 1.061 25 P CB 0.894 32.578 31.700 -0.027 0.000 1.967 26 A N 4.147 127.011 122.820 0.074 0.000 2.215 26 A HA 0.148 4.468 4.320 0.000 0.000 0.208 26 A C 0.561 178.055 177.584 -0.149 0.000 1.296 26 A CA 0.008 52.046 52.037 0.001 0.000 0.918 26 A CB -0.844 18.198 19.000 0.070 0.000 0.806 26 A HN 0.407 nan 8.150 nan 0.000 0.490 27 L N -2.194 118.893 121.223 -0.227 0.000 0.609 27 L HA -0.216 4.124 4.340 0.000 0.000 0.356 27 L C 0.978 177.783 176.870 -0.109 0.000 1.005 27 L CA 1.217 55.912 54.840 -0.242 0.000 1.222 27 L CB -1.740 40.136 42.059 -0.304 0.000 0.046 27 L HN 0.788 nan 8.230 nan 0.000 0.101 28 K N 1.398 121.757 120.400 -0.068 0.000 3.013 28 K HA -0.257 4.063 4.320 0.000 0.000 0.275 28 K C 1.044 177.623 176.600 -0.035 0.000 1.086 28 K CA 1.961 58.229 56.287 -0.032 0.000 0.814 28 K CB -1.225 31.264 32.500 -0.018 0.000 1.212 28 K HN 2.161 nan 8.250 nan 0.000 0.468 29 G N -0.680 108.092 108.800 -0.047 0.000 2.390 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.299 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.299 29 G C 0.152 175.020 174.900 -0.055 0.000 1.002 29 G CA 0.955 46.027 45.100 -0.046 0.000 0.979 29 G HN 0.888 nan 8.290 nan 0.000 0.513 30 A N -0.372 122.413 122.820 -0.058 0.000 2.286 30 A HA 0.819 5.139 4.320 0.000 0.000 0.286 30 A C -0.015 177.489 177.584 -0.134 0.000 1.097 30 A CA -0.667 51.335 52.037 -0.059 0.000 0.821 30 A CB 0.725 19.714 19.000 -0.019 0.000 1.076 30 A HN 0.137 nan 8.150 nan 0.000 0.490 31 P HA -0.051 nan 4.420 nan 0.000 0.214 31 P C -0.340 176.390 177.300 -0.951 0.000 1.163 31 P CA 1.467 64.246 63.100 -0.536 0.000 0.889 31 P CB -0.008 31.487 31.700 -0.341 0.000 0.790 32 F N -3.546 116.415 119.950 0.019 0.000 2.692 32 F HA 0.644 5.171 4.527 0.000 0.000 0.320 32 F C 0.156 175.966 175.800 0.017 0.000 1.123 32 F CA -1.089 56.926 58.000 0.025 0.000 0.961 32 F CB 1.408 40.423 39.000 0.026 0.000 1.383 32 F HN -0.510 nan 8.300 nan 0.000 0.483 33 R N 0.627 121.263 120.500 0.227 0.000 2.566 33 R HA 0.465 4.805 4.340 0.000 0.000 0.271 33 R C -1.509 174.863 176.300 0.120 0.000 1.071 33 R CA -0.774 55.393 56.100 0.111 0.000 0.915 33 R CB 2.129 32.428 30.300 -0.003 0.000 1.228 33 R HN 0.771 nan 8.270 nan 0.000 0.449 34 R N 1.868 122.431 120.500 0.106 0.000 2.410 34 R HA 0.671 5.011 4.340 0.000 0.000 0.288 34 R C -0.752 175.559 176.300 0.019 0.000 1.051 34 R CA -0.090 56.068 56.100 0.096 0.000 1.021 34 R CB 1.311 31.629 30.300 0.030 0.000 1.032 34 R HN 0.781 nan 8.270 nan 0.000 0.481 35 G N 1.200 110.009 108.800 0.014 0.000 2.788 35 G HA2 0.510 4.470 3.960 0.000 0.000 0.293 35 G HA3 0.510 4.470 3.960 0.000 0.000 0.293 35 G C -1.730 173.160 174.900 -0.017 0.000 1.392 35 G CA -0.535 44.558 45.100 -0.013 0.000 0.810 35 G HN 0.460 nan 8.290 nan 0.000 0.508 36 V N -0.389 119.510 119.914 -0.025 0.000 2.604 36 V HA 0.338 4.458 4.120 0.000 0.000 0.305 36 V C 0.025 176.092 176.094 -0.044 0.000 1.043 36 V CA -0.797 61.486 62.300 -0.029 0.000 0.888 36 V CB 1.536 33.339 31.823 -0.033 0.000 0.995 36 V HN 0.935 nan 8.190 nan 0.000 0.429 37 C N 3.071 122.347 119.300 -0.040 0.000 2.648 37 C HA 0.207 4.667 4.460 0.000 0.000 0.415 37 C C 1.959 176.878 174.990 -0.119 0.000 1.366 37 C CA 0.587 59.574 59.018 -0.052 0.000 1.756 37 C CB 0.166 27.894 27.740 -0.021 0.000 2.549 37 C HN 1.077 nan 8.230 nan 0.000 0.597 38 T N 1.890 116.384 114.554 -0.099 0.000 3.042 38 T HA 0.188 4.538 4.350 0.000 0.000 0.245 38 T C 0.259 174.901 174.700 -0.098 0.000 1.029 38 T CA 0.773 62.795 62.100 -0.130 0.000 1.120 38 T CB 0.260 69.080 68.868 -0.079 0.000 0.917 38 T HN 0.528 nan 8.240 nan 0.000 0.467 39 V N 1.097 120.980 119.914 -0.052 0.000 3.012 39 V HA 0.600 4.720 4.120 0.000 0.000 0.307 39 V C -1.257 174.835 176.094 -0.003 0.000 1.166 39 V CA -0.952 61.335 62.300 -0.022 0.000 0.974 39 V CB 2.387 34.203 31.823 -0.011 0.000 1.040 39 V HN -0.061 nan 8.190 nan 0.000 0.428 40 V N 4.256 124.181 119.914 0.019 0.000 2.447 40 V HA 0.615 4.735 4.120 0.000 0.000 0.292 40 V C -0.004 176.120 176.094 0.051 0.000 1.021 40 V CA -0.398 61.928 62.300 0.043 0.000 0.850 40 V CB 1.537 33.420 31.823 0.100 0.000 1.005 40 V HN 0.881 nan 8.190 nan 0.000 0.426 41 R N 2.159 122.680 120.500 0.035 0.000 3.076 41 R HA 0.702 5.042 4.340 0.000 0.000 0.239 41 R C -0.780 175.546 176.300 0.044 0.000 1.392 41 R CA -0.465 55.659 56.100 0.040 0.000 1.044 41 R CB 2.291 32.609 30.300 0.029 0.000 1.389 41 R HN 0.583 nan 8.270 nan 0.000 0.498 42 T N 0.981 115.562 114.554 0.045 0.000 2.892 42 T HA 0.425 4.775 4.350 0.000 0.000 0.311 42 T C -0.627 174.099 174.700 0.043 0.000 1.033 42 T CA -0.594 61.537 62.100 0.051 0.000 0.991 42 T CB 0.238 69.139 68.868 0.055 0.000 0.981 42 T HN 0.381 nan 8.240 nan 0.000 0.457 43 V N 3.090 123.032 119.914 0.047 0.000 2.850 43 V HA 0.927 5.047 4.120 0.000 0.000 0.315 43 V C 0.408 176.521 176.094 0.032 0.000 1.064 43 V CA -0.651 61.670 62.300 0.035 0.000 0.979 43 V CB 1.337 33.178 31.823 0.030 0.000 1.039 43 V HN 0.975 nan 8.190 nan 0.000 0.452 44 T N 1.466 116.032 114.554 0.020 0.000 2.882 44 T HA 0.649 4.999 4.350 0.000 0.000 0.287 44 T C -2.321 172.381 174.700 0.003 0.000 0.992 44 T CA -1.544 60.565 62.100 0.015 0.000 1.076 44 T CB 0.930 69.806 68.868 0.012 0.000 0.961 44 T HN 0.743 nan 8.240 nan 0.000 0.490 45 P HA 0.238 nan 4.420 nan 0.000 0.271 45 P C 0.518 177.807 177.300 -0.017 0.000 1.238 45 P CA -0.674 62.414 63.100 -0.019 0.000 0.794 45 P CB 0.558 32.248 31.700 -0.016 0.000 0.959 46 K N 0.829 121.214 120.400 -0.025 0.000 3.054 46 K HA -0.018 4.302 4.320 0.000 0.000 0.348 46 K C 1.738 178.330 176.600 -0.014 0.000 1.024 46 K CA 0.205 56.480 56.287 -0.020 0.000 1.316 46 K CB -0.229 32.255 32.500 -0.026 0.000 1.328 46 K HN 0.101 nan 8.250 nan 0.000 0.534 47 K N 0.613 121.005 120.400 -0.014 0.000 1.965 47 K HA -0.073 4.247 4.320 0.000 0.000 0.218 47 K C -0.636 175.960 176.600 -0.008 0.000 1.048 47 K CA 2.059 58.340 56.287 -0.010 0.000 0.960 47 K CB -1.419 31.075 32.500 -0.010 0.000 0.732 47 K HN 0.511 nan 8.250 nan 0.000 0.444 48 P HA 0.035 nan 4.420 nan 0.000 0.241 48 P C -0.626 176.671 177.300 -0.005 0.000 1.191 48 P CA 0.404 63.501 63.100 -0.006 0.000 0.771 48 P CB 0.083 31.779 31.700 -0.006 0.000 0.929 49 N N -0.279 118.417 118.700 -0.007 0.000 2.466 49 N HA 0.369 5.109 4.740 0.000 0.000 0.294 49 N C -0.839 174.670 175.510 -0.002 0.000 1.129 49 N CA -0.482 52.565 53.050 -0.005 0.000 0.931 49 N CB 1.223 39.703 38.487 -0.011 0.000 1.193 49 N HN -0.154 nan 8.380 nan 0.000 0.500 50 S N 0.530 116.232 115.700 0.004 0.000 2.557 50 S HA 0.864 5.334 4.470 0.000 0.000 0.291 50 S C -1.078 173.531 174.600 0.015 0.000 1.116 50 S CA -0.184 58.021 58.200 0.008 0.000 0.992 50 S CB 1.078 64.283 63.200 0.009 0.000 1.028 50 S HN 0.788 nan 8.310 nan 0.000 0.484 51 A N 3.552 126.383 122.820 0.019 0.000 3.929 51 A HA 0.625 4.945 4.320 0.000 0.000 0.264 51 A C -2.189 175.415 177.584 0.034 0.000 0.988 51 A CA -0.616 51.438 52.037 0.029 0.000 0.553 51 A CB 0.115 19.136 19.000 0.036 0.000 1.716 51 A HN 0.862 nan 8.150 nan 0.000 0.835 52 L N 0.558 121.810 121.223 0.049 0.000 2.457 52 L HA 0.358 4.698 4.340 0.000 0.000 0.259 52 L C -0.618 176.301 176.870 0.082 0.000 1.377 52 L CA -0.625 54.248 54.840 0.055 0.000 0.887 52 L CB 1.260 43.350 42.059 0.051 0.000 1.085 52 L HN 0.585 nan 8.230 nan 0.000 0.509 53 R N 1.176 121.733 120.500 0.096 0.000 2.537 53 R HA 0.208 4.548 4.340 0.000 0.000 0.280 53 R C -0.245 176.150 176.300 0.159 0.000 1.058 53 R CA -0.115 56.093 56.100 0.181 0.000 1.057 53 R CB 0.239 30.641 30.300 0.170 0.000 0.973 53 R HN 0.059 nan 8.270 nan 0.000 0.438 54 K N 2.251 122.729 120.400 0.131 0.000 2.262 54 K HA 0.313 4.633 4.320 0.000 0.000 0.282 54 K C -0.606 175.908 176.600 -0.143 0.000 1.066 54 K CA -0.314 55.936 56.287 -0.061 0.000 0.901 54 K CB 0.810 33.183 32.500 -0.211 0.000 1.089 54 K HN 0.438 nan 8.250 nan 0.000 0.476 55 V N -0.819 119.056 119.914 -0.066 0.000 3.167 55 V HA 0.989 5.109 4.120 0.000 0.000 0.310 55 V C -0.842 175.217 176.094 -0.058 0.000 1.207 55 V CA -1.438 60.834 62.300 -0.047 0.000 1.059 55 V CB 1.946 33.800 31.823 0.052 0.000 1.079 55 V HN 0.606 nan 8.190 nan 0.000 0.446 56 A N 0.561 123.359 122.820 -0.036 0.000 2.566 56 A HA 0.723 5.043 4.320 0.000 0.000 0.297 56 A C -0.983 176.598 177.584 -0.005 0.000 1.059 56 A CA -0.837 51.187 52.037 -0.023 0.000 0.691 56 A CB 1.627 20.605 19.000 -0.037 0.000 1.282 56 A HN 0.813 nan 8.150 nan 0.000 0.401 57 K N 1.230 121.627 120.400 -0.005 0.000 2.227 57 K HA 0.541 4.861 4.320 0.000 0.000 0.280 57 K C -0.831 175.759 176.600 -0.017 0.000 1.041 57 K CA -0.390 55.896 56.287 -0.002 0.000 0.905 57 K CB 1.626 34.125 32.500 -0.002 0.000 1.068 57 K HN 0.413 nan 8.250 nan 0.000 0.470 58 V N 3.243 123.147 119.914 -0.017 0.000 2.435 58 V HA 0.269 4.389 4.120 0.000 0.000 0.290 58 V C -0.051 176.027 176.094 -0.027 0.000 1.030 58 V CA -0.931 61.352 62.300 -0.028 0.000 0.881 58 V CB 1.372 33.175 31.823 -0.035 0.000 0.983 58 V HN 0.600 nan 8.190 nan 0.000 0.445 59 R N 5.271 125.754 120.500 -0.028 0.000 2.296 59 R HA 0.343 4.683 4.340 0.000 0.000 0.327 59 R C -0.578 175.715 176.300 -0.012 0.000 1.137 59 R CA -0.261 55.829 56.100 -0.017 0.000 1.020 59 R CB -0.601 29.683 30.300 -0.027 0.000 1.110 59 R HN 0.529 nan 8.270 nan 0.000 0.499 60 L N 2.538 123.761 121.223 -0.001 0.000 2.476 60 L HA 0.120 4.460 4.340 0.000 0.000 0.255 60 L C 1.859 178.738 176.870 0.015 0.000 1.218 60 L CA 0.639 55.477 54.840 -0.005 0.000 0.819 60 L CB 0.456 42.500 42.059 -0.024 0.000 1.119 60 L HN 0.832 nan 8.230 nan 0.000 0.485 61 T N -2.907 111.651 114.554 0.007 0.000 2.821 61 T HA -0.105 4.245 4.350 0.000 0.000 0.267 61 T C 1.226 175.950 174.700 0.040 0.000 1.046 61 T CA 1.064 63.172 62.100 0.013 0.000 1.139 61 T CB -0.360 68.511 68.868 0.006 0.000 0.871 61 T HN 0.576 nan 8.240 nan 0.000 0.454 62 S N 0.934 116.669 115.700 0.060 0.000 2.942 62 S HA 0.457 4.927 4.470 0.000 0.000 0.244 62 S C 1.860 176.626 174.600 0.276 0.000 1.011 62 S CA -0.023 58.257 58.200 0.134 0.000 1.102 62 S CB -1.056 62.183 63.200 0.064 0.000 0.812 62 S HN 1.073 nan 8.310 nan 0.000 0.486 63 G N 0.275 109.161 108.800 0.143 0.000 2.302 63 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 63 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 63 G C -0.035 174.891 174.900 0.043 0.000 0.995 63 G CA 0.498 45.639 45.100 0.068 0.000 0.622 63 G HN 0.598 nan 8.290 nan 0.000 0.538 64 Y N 0.920 121.199 120.300 -0.036 0.000 2.336 64 Y HA 0.548 5.098 4.550 -0.000 0.000 0.331 64 Y C 0.830 176.698 175.900 -0.053 0.000 1.211 64 Y CA -0.481 57.594 58.100 -0.042 0.000 1.346 64 Y CB 0.926 39.352 38.460 -0.057 0.000 1.271 64 Y HN 0.237 nan 8.280 nan 0.000 0.538 65 E N 2.798 123.056 120.200 0.096 0.000 2.207 65 E HA 0.565 4.915 4.350 0.000 0.000 0.250 65 E C -1.845 174.786 176.600 0.052 0.000 0.890 65 E CA -0.517 55.908 56.400 0.041 0.000 0.749 65 E CB 0.597 30.304 29.700 0.011 0.000 1.193 65 E HN 0.492 nan 8.360 nan 0.000 0.423 66 V N 1.401 121.329 119.914 0.023 0.000 2.919 66 V HA 0.583 4.703 4.120 0.000 0.000 0.316 66 V C 0.292 176.416 176.094 0.050 0.000 1.077 66 V CA -1.058 61.271 62.300 0.048 0.000 0.977 66 V CB 1.571 33.384 31.823 -0.018 0.000 1.039 66 V HN 0.689 nan 8.190 nan 0.000 0.441 67 T N 0.065 114.680 114.554 0.101 0.000 2.882 67 T HA 0.844 5.194 4.350 0.000 0.000 0.287 67 T C -0.167 174.612 174.700 0.131 0.000 0.992 67 T CA -0.173 61.977 62.100 0.083 0.000 1.076 67 T CB 1.488 70.397 68.868 0.069 0.000 0.961 67 T HN 1.498 nan 8.240 nan 0.000 0.490 68 A N 1.852 124.723 122.820 0.085 0.000 2.539 68 A HA 0.642 4.962 4.320 0.000 0.000 0.296 68 A C -1.480 176.126 177.584 0.038 0.000 1.073 68 A CA -0.971 51.124 52.037 0.096 0.000 0.700 68 A CB 1.194 20.257 19.000 0.105 0.000 1.296 68 A HN 0.807 nan 8.150 nan 0.000 0.405 69 Y N 1.037 121.215 120.300 -0.204 0.000 2.301 69 Y HA 0.605 5.155 4.550 -0.000 0.000 0.328 69 Y C -0.091 175.683 175.900 -0.210 0.000 1.242 69 Y CA -0.580 57.355 58.100 -0.276 0.000 1.323 69 Y CB 0.754 38.906 38.460 -0.514 0.000 1.266 69 Y HN 0.478 nan 8.280 nan 0.000 0.527 70 I N 8.170 128.139 120.570 -1.002 0.000 2.428 70 I HA 0.272 4.442 4.170 0.000 0.000 0.279 70 I C -2.342 173.211 176.117 -0.940 0.000 1.040 70 I CA -2.007 58.839 61.300 -0.757 0.000 1.171 70 I CB 0.995 38.597 38.000 -0.663 0.000 1.312 70 I HN 0.470 nan 8.210 nan 0.000 0.470 71 P HA 0.290 nan 4.420 nan 0.000 0.271 71 P C 0.401 177.583 177.300 -0.196 0.000 1.244 71 P CA 0.406 63.322 63.100 -0.308 0.000 0.793 71 P CB 0.639 32.159 31.700 -0.300 0.000 0.984 72 G N 0.240 109.059 108.800 0.032 0.000 2.728 72 G HA2 -0.146 3.814 3.960 0.000 0.000 0.294 72 G HA3 -0.146 3.814 3.960 0.000 0.000 0.294 72 G C -1.248 173.746 174.900 0.156 0.000 1.342 72 G CA -0.720 44.542 45.100 0.270 0.000 0.866 72 G HN 0.526 nan 8.290 nan 0.000 0.534 73 E N 0.555 120.846 120.200 0.152 0.000 2.114 73 E HA 0.525 4.875 4.350 0.000 0.000 0.266 73 E C 0.500 177.159 176.600 0.097 0.000 0.896 73 E CA 0.089 56.553 56.400 0.107 0.000 0.750 73 E CB 1.198 30.950 29.700 0.087 0.000 1.121 73 E HN 2.137 nan 8.360 nan 0.000 0.413 74 G N 3.446 112.314 108.800 0.113 0.000 2.854 74 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 74 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 74 G C -0.528 174.467 174.900 0.157 0.000 1.202 74 G CA -0.253 44.918 45.100 0.118 0.000 0.878 74 G HN 0.736 nan 8.290 nan 0.000 0.583 75 H N 0.009 119.071 119.070 -0.012 0.000 2.960 75 H HA 0.702 5.258 4.556 0.000 0.000 0.303 75 H C 0.324 175.647 175.328 -0.008 0.000 1.412 75 H CA -0.583 55.455 56.048 -0.017 0.000 1.227 75 H CB 1.328 31.065 29.762 -0.041 0.000 1.912 75 H HN 0.792 nan 8.280 nan 0.000 0.583 76 N N 0.777 119.465 118.700 -0.020 0.000 2.433 76 N HA 0.145 4.885 4.740 0.000 0.000 0.270 76 N C -0.961 174.560 175.510 0.019 0.000 1.354 76 N CA -0.267 52.740 53.050 -0.071 0.000 0.889 76 N CB 0.381 38.863 38.487 -0.009 0.000 1.285 76 N HN 0.388 nan 8.380 nan 0.000 0.503 77 L N 1.160 122.483 121.223 0.167 0.000 2.255 77 L HA 0.343 4.683 4.340 0.000 0.000 0.289 77 L C 0.627 177.574 176.870 0.129 0.000 1.046 77 L CA -0.342 54.626 54.840 0.212 0.000 0.816 77 L CB 1.292 43.528 42.059 0.296 0.000 1.197 77 L HN 0.051 nan 8.230 nan 0.000 0.427 78 Q N 1.343 121.189 119.800 0.077 0.000 2.386 78 Q HA 0.158 4.498 4.340 0.000 0.000 0.172 78 Q C 0.696 176.733 176.000 0.063 0.000 1.009 78 Q CA -0.668 55.173 55.803 0.064 0.000 1.039 78 Q CB 1.149 29.923 28.738 0.059 0.000 1.544 78 Q HN 0.518 nan 8.270 nan 0.000 0.515 79 E N -0.244 120.001 120.200 0.075 0.000 2.204 79 E HA -0.159 4.191 4.350 0.000 0.000 0.194 79 E C 0.389 176.921 176.600 -0.113 0.000 0.989 79 E CA 0.985 57.396 56.400 0.019 0.000 0.824 79 E CB 0.249 29.996 29.700 0.079 0.000 0.756 79 E HN 0.403 nan 8.360 nan 0.000 0.477 80 H N -1.288 117.789 119.070 0.013 0.000 2.662 80 H HA 0.249 4.805 4.556 0.000 0.000 0.268 80 H C -0.523 174.810 175.328 0.008 0.000 1.152 80 H CA -0.250 55.802 56.048 0.007 0.000 1.072 80 H CB 0.872 30.634 29.762 0.000 0.000 1.660 80 H HN -0.133 nan 8.280 nan 0.000 0.584 81 S N 1.188 116.940 115.700 0.088 0.000 2.544 81 S HA 0.073 4.543 4.470 0.000 0.000 0.290 81 S C 0.419 175.051 174.600 0.053 0.000 1.276 81 S CA -0.295 57.948 58.200 0.072 0.000 1.075 81 S CB 0.800 64.043 63.200 0.073 0.000 0.849 81 S HN 0.072 nan 8.310 nan 0.000 0.494 82 V N 5.152 125.097 119.914 0.052 0.000 2.488 82 V HA 0.308 4.428 4.120 0.000 0.000 0.277 82 V C 0.337 176.501 176.094 0.118 0.000 1.046 82 V CA -0.227 62.087 62.300 0.024 0.000 0.986 82 V CB 0.872 32.655 31.823 -0.067 0.000 0.989 82 V HN 0.681 nan 8.190 nan 0.000 0.475 83 V N 5.283 125.275 119.914 0.129 0.000 3.074 83 V HA 0.565 4.685 4.120 0.000 0.000 0.314 83 V C -0.665 175.611 176.094 0.303 0.000 1.117 83 V CA -0.939 61.483 62.300 0.203 0.000 1.014 83 V CB 2.233 34.109 31.823 0.089 0.000 1.057 83 V HN 0.638 nan 8.190 nan 0.000 0.438 84 L N 2.332 123.687 121.223 0.220 0.000 2.313 84 L HA 0.673 5.013 4.340 0.000 0.000 0.283 84 L C -0.798 176.143 176.870 0.119 0.000 1.013 84 L CA -0.054 54.888 54.840 0.169 0.000 0.816 84 L CB 1.211 43.221 42.059 -0.082 0.000 1.236 84 L HN 0.553 nan 8.230 nan 0.000 0.419 85 I N 4.679 125.343 120.570 0.158 0.000 2.385 85 I HA 0.406 4.576 4.170 0.000 0.000 0.294 85 I C 1.043 177.348 176.117 0.314 0.000 0.988 85 I CA 0.276 61.677 61.300 0.168 0.000 1.265 85 I CB 1.377 39.405 38.000 0.046 0.000 1.388 85 I HN 0.773 nan 8.210 nan 0.000 0.480 86 R N 4.310 125.013 120.500 0.338 0.000 2.164 86 R HA 0.346 4.686 4.340 0.000 0.000 0.198 86 R C 0.173 176.607 176.300 0.223 0.000 1.028 86 R CA 0.655 56.990 56.100 0.391 0.000 1.083 86 R CB 0.226 30.742 30.300 0.360 0.000 1.026 86 R HN 0.856 nan 8.270 nan 0.000 0.514 87 G N -0.392 108.595 108.800 0.311 0.000 3.402 87 G HA2 0.141 4.101 3.960 0.000 0.000 0.686 87 G HA3 0.141 4.101 3.960 0.000 0.000 0.686 87 G C -0.327 174.629 174.900 0.093 0.000 0.983 87 G CA -0.343 44.901 45.100 0.240 0.000 0.821 87 G HN 0.667 nan 8.290 nan 0.000 0.500 88 G N 2.098 110.950 108.800 0.087 0.000 2.174 88 G HA2 0.723 4.683 3.960 0.000 0.000 0.312 88 G HA3 0.723 4.683 3.960 0.000 0.000 0.312 88 G C -0.011 174.967 174.900 0.130 0.000 1.663 88 G CA 0.381 45.519 45.100 0.064 0.000 0.920 88 G HN 1.667 nan 8.290 nan 0.000 0.664 89 R N 0.048 120.537 120.500 -0.018 0.000 3.271 89 R HA 0.619 4.959 4.340 0.000 0.000 0.245 89 R C -0.276 176.033 176.300 0.015 0.000 1.112 89 R CA -0.197 55.873 56.100 -0.050 0.000 1.102 89 R CB 0.112 30.361 30.300 -0.085 0.000 0.928 89 R HN 0.689 nan 8.270 nan 0.000 0.497 90 V N -0.078 119.802 119.914 -0.057 0.000 2.881 90 V HA 0.114 4.234 4.120 0.000 0.000 0.254 90 V C -0.688 175.348 176.094 -0.098 0.000 0.880 90 V CA -0.822 61.420 62.300 -0.096 0.000 0.926 90 V CB 0.994 32.675 31.823 -0.237 0.000 1.033 90 V HN 0.818 nan 8.190 nan 0.000 0.501 91 K N 1.890 122.250 120.400 -0.067 0.000 3.053 91 K HA -0.084 4.236 4.320 0.000 0.000 0.234 91 K C 0.423 176.984 176.600 -0.064 0.000 0.848 91 K CA 1.518 57.771 56.287 -0.057 0.000 1.081 91 K CB -0.623 31.852 32.500 -0.041 0.000 1.020 91 K HN 0.690 nan 8.250 nan 0.000 0.293 92 D N -0.380 119.972 120.400 -0.081 0.000 2.107 92 D HA 0.104 4.744 4.640 0.000 0.000 0.636 92 D C -1.111 175.139 176.300 -0.083 0.000 0.811 92 D CA -0.139 53.813 54.000 -0.080 0.000 1.172 92 D CB 0.239 40.979 40.800 -0.099 0.000 1.419 92 D HN 0.256 nan 8.370 nan 0.000 0.409 93 L N 2.100 123.263 121.223 -0.100 0.000 2.345 93 L HA 0.536 4.876 4.340 0.000 0.000 0.274 93 L C -2.421 174.415 176.870 -0.056 0.000 0.999 93 L CA -1.748 53.044 54.840 -0.081 0.000 0.849 93 L CB 1.823 43.814 42.059 -0.114 0.000 1.220 93 L HN -0.226 nan 8.230 nan 0.000 0.422 94 P HA 0.015 nan 4.420 nan 0.000 0.264 94 P C 0.742 178.032 177.300 -0.016 0.000 1.183 94 P CA 0.427 63.512 63.100 -0.024 0.000 0.763 94 P CB 0.627 32.319 31.700 -0.013 0.000 0.807 95 G N 2.038 110.828 108.800 -0.015 0.000 2.366 95 G HA2 -0.180 3.780 3.960 0.000 0.000 0.299 95 G HA3 -0.180 3.780 3.960 0.000 0.000 0.299 95 G C -0.132 174.773 174.900 0.008 0.000 1.020 95 G CA -0.071 45.029 45.100 -0.000 0.000 1.026 95 G HN 0.484 nan 8.290 nan 0.000 0.512 96 V N 0.819 120.718 119.914 -0.026 0.000 2.327 96 V HA 0.399 4.519 4.120 0.000 0.000 0.272 96 V C 0.786 176.826 176.094 -0.090 0.000 1.019 96 V CA -0.652 61.635 62.300 -0.022 0.000 0.814 96 V CB 1.030 32.825 31.823 -0.048 0.000 1.040 96 V HN 0.531 nan 8.190 nan 0.000 0.440 97 R N 2.651 123.053 120.500 -0.163 0.000 2.696 97 R HA 0.457 4.797 4.340 0.000 0.000 0.355 97 R C -1.099 174.698 176.300 -0.838 0.000 1.138 97 R CA -0.212 55.619 56.100 -0.447 0.000 1.059 97 R CB 0.240 30.219 30.300 -0.535 0.000 1.380 97 R HN 0.562 nan 8.270 nan 0.000 0.578 98 Y N -1.060 119.261 120.300 0.035 0.000 2.552 98 Y HA 0.366 4.916 4.550 -0.000 0.000 0.337 98 Y C -0.389 175.546 175.900 0.057 0.000 1.094 98 Y CA -1.185 56.959 58.100 0.074 0.000 1.028 98 Y CB 1.593 40.079 38.460 0.044 0.000 1.321 98 Y HN 0.037 nan 8.280 nan 0.000 0.456 99 H N 1.218 120.416 119.070 0.213 0.000 2.621 99 H HA 0.603 5.159 4.556 -0.000 0.000 0.360 99 H C -0.860 174.535 175.328 0.112 0.000 1.163 99 H CA -0.693 55.444 56.048 0.149 0.000 1.194 99 H CB 1.633 31.460 29.762 0.107 0.000 1.649 99 H HN 0.503 nan 8.280 nan 0.000 0.532 100 I N 2.567 123.216 120.570 0.132 0.000 2.342 100 I HA 0.072 4.242 4.170 0.000 0.000 0.291 100 I C -0.173 175.966 176.117 0.035 0.000 1.010 100 I CA -0.667 60.666 61.300 0.055 0.000 1.308 100 I CB 1.133 39.112 38.000 -0.035 0.000 1.400 100 I HN 0.278 nan 8.210 nan 0.000 0.488 101 V N 7.411 127.336 119.914 0.019 0.000 2.302 101 V HA 0.084 4.204 4.120 0.000 0.000 0.244 101 V C 0.885 176.927 176.094 -0.088 0.000 1.160 101 V CA -0.393 61.877 62.300 -0.050 0.000 1.127 101 V CB -0.644 31.091 31.823 -0.147 0.000 1.253 101 V HN 0.577 nan 8.190 nan 0.000 0.496 102 R N 3.340 123.793 120.500 -0.079 0.000 2.504 102 R HA 0.165 4.505 4.340 0.000 0.000 0.291 102 R C 1.329 177.590 176.300 -0.065 0.000 0.974 102 R CA 1.105 57.165 56.100 -0.066 0.000 1.077 102 R CB 0.040 30.299 30.300 -0.068 0.000 0.926 102 R HN 1.082 nan 8.270 nan 0.000 0.407 103 G N 1.411 110.177 108.800 -0.057 0.000 2.159 103 G HA2 -0.230 3.730 3.960 0.000 0.000 0.227 103 G HA3 -0.230 3.730 3.960 0.000 0.000 0.227 103 G C -0.380 174.443 174.900 -0.129 0.000 0.986 103 G CA 0.021 45.080 45.100 -0.068 0.000 0.651 103 G HN 0.484 nan 8.290 nan 0.000 0.523 104 V N -0.022 119.782 119.914 -0.184 0.000 2.769 104 V HA 0.774 4.894 4.120 0.000 0.000 0.312 104 V C 1.018 176.967 176.094 -0.243 0.000 1.061 104 V CA -0.522 61.559 62.300 -0.365 0.000 0.931 104 V CB 1.203 32.644 31.823 -0.635 0.000 1.010 104 V HN 0.577 nan 8.190 nan 0.000 0.433 105 Y N 0.626 120.908 120.300 -0.030 0.000 2.864 105 Y HA -0.373 4.177 4.550 -0.000 0.000 0.468 105 Y C 1.368 177.264 175.900 -0.006 0.000 1.175 105 Y CA 1.051 59.142 58.100 -0.016 0.000 2.601 105 Y CB -0.847 37.604 38.460 -0.015 0.000 1.207 105 Y HN 0.634 nan 8.280 nan 0.000 0.627 106 D N 1.374 121.901 120.400 0.212 0.000 2.336 106 D HA 0.278 4.918 4.640 0.000 0.000 0.229 106 D C 0.089 176.439 176.300 0.083 0.000 1.061 106 D CA 1.002 55.068 54.000 0.111 0.000 0.875 106 D CB -0.144 40.710 40.800 0.091 0.000 0.904 106 D HN 0.467 nan 8.370 nan 0.000 0.525 107 A N 0.938 123.802 122.820 0.074 0.000 2.294 107 A HA 0.617 4.937 4.320 0.000 0.000 0.316 107 A C 0.192 177.786 177.584 0.018 0.000 1.359 107 A CA -0.552 51.511 52.037 0.043 0.000 0.956 107 A CB 0.544 19.556 19.000 0.020 0.000 1.155 107 A HN 0.100 nan 8.150 nan 0.000 0.544 108 A N 2.793 125.630 122.820 0.029 0.000 2.301 108 A HA 0.655 4.975 4.320 0.000 0.000 0.298 108 A C 0.964 178.563 177.584 0.024 0.000 1.185 108 A CA 0.144 52.193 52.037 0.020 0.000 0.830 108 A CB 0.147 19.160 19.000 0.022 0.000 1.112 108 A HN 1.639 nan 8.150 nan 0.000 0.508 109 G N 0.532 109.343 108.800 0.018 0.000 2.760 109 G HA2 0.342 4.302 3.960 0.000 0.000 0.236 109 G HA3 0.342 4.302 3.960 0.000 0.000 0.236 109 G C 0.189 175.122 174.900 0.056 0.000 1.243 109 G CA -0.196 44.926 45.100 0.036 0.000 0.850 109 G HN 1.069 nan 8.290 nan 0.000 0.595 110 V N 1.074 121.043 119.914 0.092 0.000 2.529 110 V HA 0.087 4.207 4.120 0.000 0.000 0.292 110 V C 0.960 177.089 176.094 0.057 0.000 1.028 110 V CA -0.132 62.226 62.300 0.097 0.000 1.074 110 V CB 0.703 32.622 31.823 0.160 0.000 0.958 110 V HN 0.756 nan 8.190 nan 0.000 0.481 111 K N 3.781 124.207 120.400 0.044 0.000 2.298 111 K HA 0.107 4.427 4.320 0.000 0.000 0.280 111 K C 0.152 176.763 176.600 0.018 0.000 1.032 111 K CA -0.215 56.087 56.287 0.025 0.000 0.958 111 K CB 0.278 32.789 32.500 0.020 0.000 0.978 111 K HN 0.820 nan 8.250 nan 0.000 0.472 112 D N 0.780 121.186 120.400 0.009 0.000 2.945 112 D HA -0.180 4.460 4.640 0.000 0.000 0.225 112 D C -0.495 175.799 176.300 -0.009 0.000 1.158 112 D CA 0.955 54.956 54.000 0.000 0.000 0.805 112 D CB -0.707 40.094 40.800 0.002 0.000 1.098 112 D HN 0.559 nan 8.370 nan 0.000 0.426 113 R N 0.686 121.180 120.500 -0.011 0.000 2.459 113 R HA 0.471 4.811 4.340 0.000 0.000 0.281 113 R C 1.181 177.455 176.300 -0.043 0.000 1.050 113 R CA 0.048 56.124 56.100 -0.040 0.000 1.055 113 R CB 0.782 31.055 30.300 -0.044 0.000 1.045 113 R HN -0.025 nan 8.270 nan 0.000 0.495 114 K N 1.374 121.737 120.400 -0.062 0.000 2.556 114 K HA 0.184 4.504 4.320 0.000 0.000 0.201 114 K C 0.560 177.122 176.600 -0.062 0.000 1.423 114 K CA -0.397 55.860 56.287 -0.049 0.000 1.010 114 K CB 0.285 32.763 32.500 -0.037 0.000 1.409 114 K HN 0.294 nan 8.250 nan 0.000 0.538 115 K N 1.809 122.155 120.400 -0.090 0.000 2.592 115 K HA 0.137 4.457 4.320 0.000 0.000 0.241 115 K C 0.416 176.954 176.600 -0.104 0.000 1.108 115 K CA 0.460 56.692 56.287 -0.092 0.000 1.213 115 K CB -0.569 31.867 32.500 -0.107 0.000 1.607 115 K HN -0.091 nan 8.250 nan 0.000 0.509 116 S N 2.047 117.666 115.700 -0.134 0.000 2.629 116 S HA -0.005 4.465 4.470 0.000 0.000 0.302 116 S C 1.085 175.619 174.600 -0.110 0.000 1.244 116 S CA 0.333 58.473 58.200 -0.099 0.000 1.098 116 S CB 0.171 63.311 63.200 -0.099 0.000 0.858 116 S HN 0.267 nan 8.310 nan 0.000 0.502 117 R N 1.391 121.879 120.500 -0.020 0.000 2.369 117 R HA 0.034 4.374 4.340 0.000 0.000 0.210 117 R C 2.289 178.632 176.300 0.072 0.000 0.881 117 R CA 0.751 56.861 56.100 0.017 0.000 1.031 117 R CB -0.079 30.219 30.300 -0.003 0.000 1.184 117 R HN 0.738 nan 8.270 nan 0.000 0.581 118 S N 1.225 116.962 115.700 0.062 0.000 2.382 118 S HA -0.068 4.402 4.470 0.000 0.000 0.228 118 S C 0.820 175.475 174.600 0.091 0.000 1.027 118 S CA 0.730 58.963 58.200 0.055 0.000 0.991 118 S CB -0.103 63.119 63.200 0.038 0.000 0.823 118 S HN 0.109 nan 8.310 nan 0.000 0.469 119 K N 0.485 120.987 120.400 0.169 0.000 2.185 119 K HA 0.330 4.650 4.320 0.000 0.000 0.271 119 K C -0.553 176.314 176.600 0.446 0.000 1.013 119 K CA -0.368 56.059 56.287 0.233 0.000 0.943 119 K CB 0.176 32.879 32.500 0.338 0.000 0.998 119 K HN 0.245 nan 8.250 nan 0.000 0.468 120 Y N -0.665 119.637 120.300 0.004 0.000 4.929 120 Y HA -0.223 4.327 4.550 0.000 0.000 0.253 120 Y C 0.919 176.813 175.900 -0.010 0.000 0.946 120 Y CA 0.789 58.890 58.100 0.003 0.000 1.905 120 Y CB -2.447 36.019 38.460 0.010 0.000 1.400 120 Y HN 1.053 nan 8.280 nan 0.000 0.531 121 G N 1.702 110.569 108.800 0.112 0.000 2.089 121 G HA2 -0.093 3.867 3.960 0.000 0.000 0.250 121 G HA3 -0.093 3.867 3.960 0.000 0.000 0.250 121 G C 0.118 175.043 174.900 0.041 0.000 0.772 121 G CA 1.167 46.294 45.100 0.045 0.000 1.141 121 G HN 0.521 nan 8.290 nan 0.000 0.356 122 T N 2.815 117.397 114.554 0.047 0.000 2.856 122 T HA 0.465 4.815 4.350 0.000 0.000 0.283 122 T C 0.365 175.072 174.700 0.012 0.000 1.008 122 T CA -0.936 61.181 62.100 0.028 0.000 0.997 122 T CB 1.582 70.468 68.868 0.030 0.000 0.992 122 T HN 0.290 nan 8.240 nan 0.000 0.454 123 K N 2.021 122.424 120.400 0.005 0.000 2.401 123 K HA 0.160 4.480 4.320 0.000 0.000 0.278 123 K C 0.256 176.856 176.600 -0.001 0.000 1.018 123 K CA -0.593 55.694 56.287 0.000 0.000 0.981 123 K CB 0.600 33.099 32.500 -0.001 0.000 0.933 123 K HN 0.385 nan 8.250 nan 0.000 0.477 124 K N 5.190 125.589 120.400 -0.002 0.000 2.402 124 K HA 0.007 4.327 4.320 0.000 0.000 0.279 124 K C -1.957 174.640 176.600 -0.004 0.000 1.082 124 K CA -0.790 55.494 56.287 -0.004 0.000 1.080 124 K CB -0.202 32.296 32.500 -0.004 0.000 0.899 124 K HN 0.353 nan 8.250 nan 0.000 0.469 125 P HA 0.082 nan 4.420 nan 0.000 0.272 125 P C -1.029 176.269 177.300 -0.004 0.000 1.230 125 P CA -0.367 62.730 63.100 -0.005 0.000 0.788 125 P CB 0.767 32.464 31.700 -0.006 0.000 0.949 126 K N 0.925 121.323 120.400 -0.004 0.000 2.156 126 K HA 0.171 4.491 4.320 0.000 0.000 0.271 126 K C 0.721 177.318 176.600 -0.004 0.000 0.995 126 K CA -0.147 56.138 56.287 -0.003 0.000 0.890 126 K CB 0.655 33.154 32.500 -0.003 0.000 1.073 126 K HN 0.315 nan 8.250 nan 0.000 0.454 127 E N 2.772 122.970 120.200 -0.004 0.000 2.489 127 E HA 0.145 4.495 4.350 0.000 0.000 0.193 127 E C 0.172 176.770 176.600 -0.003 0.000 1.057 127 E CA 0.206 56.604 56.400 -0.004 0.000 0.866 127 E CB 0.117 29.814 29.700 -0.004 0.000 0.916 127 E HN 0.800 nan 8.360 nan 0.000 0.500 128 A N 0.000 122.818 122.820 -0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 128 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486