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 1oc3_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.527 177.584 -0.095 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 2 P HA 0.424 nan 4.420 nan 0.000 0.271 2 P C -0.171 177.050 177.300 -0.130 0.000 1.216 2 P CA -0.094 62.937 63.100 -0.116 0.000 0.771 2 P CB 0.373 32.018 31.700 -0.091 0.000 0.864 3 I N 2.846 123.308 120.570 -0.180 0.000 2.648 3 I HA 0.074 4.244 4.170 0.000 0.000 0.284 3 I C 0.540 176.580 176.117 -0.128 0.000 1.153 3 I CA 0.247 61.443 61.300 -0.174 0.000 1.426 3 I CB 0.157 38.009 38.000 -0.247 0.000 1.381 3 I HN 0.422 nan 8.210 nan 0.000 0.571 4 K N 5.552 125.895 120.400 -0.095 0.000 2.433 4 K HA 0.566 4.886 4.320 0.000 0.000 0.252 4 K C -1.260 175.307 176.600 -0.055 0.000 1.015 4 K CA -1.009 55.237 56.287 -0.068 0.000 0.860 4 K CB 1.384 33.852 32.500 -0.053 0.000 1.359 4 K HN 0.283 nan 8.250 nan 0.000 0.452 5 V N 1.361 121.252 119.914 -0.039 0.000 2.694 5 V HA 0.177 4.297 4.120 0.000 0.000 0.306 5 V C 1.404 177.482 176.094 -0.027 0.000 1.054 5 V CA 1.968 64.251 62.300 -0.028 0.000 1.161 5 V CB 0.164 31.977 31.823 -0.017 0.000 0.916 5 V HN 1.129 nan 8.190 nan 0.000 0.490 6 G N 3.587 112.372 108.800 -0.025 0.000 2.284 6 G HA2 -0.187 3.773 3.960 0.000 0.000 0.230 6 G HA3 -0.187 3.773 3.960 0.000 0.000 0.230 6 G C 0.017 174.902 174.900 -0.025 0.000 1.021 6 G CA 0.056 45.143 45.100 -0.021 0.000 0.619 6 G HN 0.658 nan 8.290 nan 0.000 0.510 7 D N 1.534 121.913 120.400 -0.035 0.000 2.362 7 D HA 0.567 5.207 4.640 0.000 0.000 0.242 7 D C 0.851 177.131 176.300 -0.033 0.000 1.132 7 D CA 0.763 54.740 54.000 -0.039 0.000 0.907 7 D CB 1.223 41.989 40.800 -0.057 0.000 1.195 7 D HN 0.737 nan 8.370 nan 0.000 0.429 8 A N 1.716 124.522 122.820 -0.025 0.000 2.354 8 A HA 0.294 4.614 4.320 0.000 0.000 0.269 8 A C 0.213 177.791 177.584 -0.010 0.000 1.109 8 A CA -0.457 51.573 52.037 -0.012 0.000 0.800 8 A CB 0.146 19.144 19.000 -0.003 0.000 1.045 8 A HN 0.465 nan 8.150 nan 0.000 0.489 9 I N 3.920 124.494 120.570 0.006 0.000 2.648 9 I HA 0.153 4.323 4.170 0.000 0.000 0.284 9 I C -1.424 174.735 176.117 0.071 0.000 1.153 9 I CA -0.909 60.422 61.300 0.051 0.000 1.426 9 I CB 0.709 38.742 38.000 0.056 0.000 1.381 9 I HN 0.509 nan 8.210 nan 0.000 0.571 10 P HA 0.146 nan 4.420 nan 0.000 0.278 10 P C -0.871 176.486 177.300 0.096 0.000 1.238 10 P CA -0.611 62.525 63.100 0.060 0.000 0.794 10 P CB 0.982 32.689 31.700 0.012 0.000 0.955 11 A N 3.180 126.033 122.820 0.054 0.000 2.900 11 A HA 0.220 4.540 4.320 0.000 0.000 0.246 11 A C 0.528 178.133 177.584 0.035 0.000 1.725 11 A CA -0.181 51.881 52.037 0.042 0.000 1.400 11 A CB -1.355 17.658 19.000 0.022 0.000 0.973 11 A HN 0.366 nan 8.150 nan 0.000 0.635 12 V N 0.557 120.511 119.914 0.067 0.000 2.546 12 V HA 0.144 4.264 4.120 0.000 0.000 0.284 12 V C 0.552 176.624 176.094 -0.036 0.000 1.050 12 V CA -0.533 61.796 62.300 0.048 0.000 0.981 12 V CB 1.441 33.354 31.823 0.150 0.000 0.990 12 V HN 0.754 nan 8.190 nan 0.000 0.474 13 E N 3.170 123.314 120.200 -0.094 0.000 2.229 13 E HA 0.524 4.874 4.350 0.000 0.000 0.283 13 E C -0.552 175.763 176.600 -0.474 0.000 1.030 13 E CA -0.400 55.850 56.400 -0.249 0.000 0.836 13 E CB 1.401 30.971 29.700 -0.217 0.000 1.068 13 E HN 0.629 nan 8.360 nan 0.000 0.401 14 V N 0.925 120.452 119.914 -0.645 0.000 3.145 14 V HA 0.724 4.844 4.120 0.000 0.000 0.311 14 V C -0.993 174.443 176.094 -1.096 0.000 1.238 14 V CA -0.904 60.932 62.300 -0.773 0.000 1.066 14 V CB 1.237 32.862 31.823 -0.330 0.000 1.144 14 V HN 0.544 nan 8.190 nan 0.000 0.465 15 F N -0.524 119.390 119.950 -0.059 0.000 2.588 15 F HA 0.805 5.332 4.527 0.000 0.000 0.314 15 F C -0.152 175.604 175.800 -0.075 0.000 1.069 15 F CA -0.543 57.415 58.000 -0.071 0.000 0.931 15 F CB 2.038 40.987 39.000 -0.084 0.000 1.260 15 F HN 0.762 nan 8.300 nan 0.000 0.465 16 E N 0.457 120.719 120.200 0.102 0.000 2.281 16 E HA 0.491 4.841 4.350 0.000 0.000 0.266 16 E C 0.404 177.015 176.600 0.019 0.000 0.893 16 E CA 0.189 56.604 56.400 0.026 0.000 0.798 16 E CB 1.365 31.053 29.700 -0.021 0.000 1.245 16 E HN 0.837 nan 8.360 nan 0.000 0.410 17 G N 4.485 113.296 108.800 0.018 0.000 2.812 17 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 17 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 17 G C -0.044 174.846 174.900 -0.016 0.000 1.275 17 G CA 0.536 45.647 45.100 0.018 0.000 0.769 17 G HN 0.635 nan 8.290 nan 0.000 0.527 18 E N 0.209 120.361 120.200 -0.081 0.000 2.433 18 E HA 0.574 4.924 4.350 0.000 0.000 0.278 18 E C -2.745 173.674 176.600 -0.301 0.000 0.976 18 E CA -1.629 54.614 56.400 -0.263 0.000 0.793 18 E CB 1.994 31.613 29.700 -0.135 0.000 1.311 18 E HN 0.080 nan 8.360 nan 0.000 0.460 19 P HA -0.009 nan 4.420 nan 0.000 0.223 19 P C 1.036 178.121 177.300 -0.359 0.000 1.151 19 P CA 1.394 64.185 63.100 -0.515 0.000 0.787 19 P CB 0.073 31.421 31.700 -0.587 0.000 0.788 20 G N -1.432 107.259 108.800 -0.182 0.000 2.985 20 G HA2 -0.038 3.922 3.960 0.000 0.000 0.209 20 G HA3 -0.038 3.922 3.960 0.000 0.000 0.209 20 G C 0.336 175.257 174.900 0.035 0.000 1.165 20 G CA -0.081 44.982 45.100 -0.063 0.000 0.776 20 G HN 0.204 nan 8.290 nan 0.000 0.541 21 N N 1.548 120.286 118.700 0.063 0.000 2.462 21 N HA 0.332 5.073 4.740 0.000 0.000 0.242 21 N C -0.492 175.115 175.510 0.163 0.000 1.010 21 N CA -0.019 53.081 53.050 0.084 0.000 0.939 21 N CB 1.457 39.966 38.487 0.037 0.000 1.127 21 N HN 0.232 nan 8.380 nan 0.000 0.509 22 K N 0.474 120.943 120.400 0.116 0.000 2.138 22 K HA 0.645 4.965 4.320 0.000 0.000 0.263 22 K C -0.545 176.004 176.600 -0.085 0.000 0.965 22 K CA -0.771 55.527 56.287 0.018 0.000 0.868 22 K CB 1.870 34.388 32.500 0.030 0.000 1.083 22 K HN 0.054 nan 8.250 nan 0.000 0.443 23 V N 2.141 121.940 119.914 -0.191 0.000 2.588 23 V HA 0.230 4.350 4.120 0.000 0.000 0.304 23 V C -0.796 175.186 176.094 -0.188 0.000 1.042 23 V CA -1.038 61.163 62.300 -0.166 0.000 0.877 23 V CB 1.748 33.472 31.823 -0.164 0.000 0.996 23 V HN 0.736 nan 8.190 nan 0.000 0.425 24 N N 3.901 122.527 118.700 -0.122 0.000 2.426 24 N HA 0.362 5.103 4.740 0.000 0.000 0.257 24 N C 0.820 176.299 175.510 -0.052 0.000 1.002 24 N CA -0.289 52.709 53.050 -0.087 0.000 0.942 24 N CB 1.588 40.043 38.487 -0.053 0.000 1.112 24 N HN 0.668 nan 8.380 nan 0.000 0.499 25 L N 2.758 123.966 121.223 -0.025 0.000 2.042 25 L HA -0.204 4.136 4.340 0.000 0.000 0.210 25 L C 2.185 179.148 176.870 0.155 0.000 1.076 25 L CA 1.632 56.507 54.840 0.059 0.000 0.749 25 L CB -0.371 41.719 42.059 0.052 0.000 0.893 25 L HN 0.632 nan 8.230 nan 0.000 0.432 26 A N -0.218 122.665 122.820 0.105 0.000 1.933 26 A HA -0.219 4.101 4.320 0.000 0.000 0.218 26 A C 2.100 179.731 177.584 0.078 0.000 1.175 26 A CA 1.686 53.787 52.037 0.106 0.000 0.628 26 A CB -0.375 18.663 19.000 0.063 0.000 0.814 26 A HN 0.488 nan 8.150 nan 0.000 0.444 27 E N -0.747 119.469 120.200 0.027 0.000 2.107 27 E HA -0.125 4.225 4.350 0.000 0.000 0.191 27 E C 1.880 178.455 176.600 -0.041 0.000 0.982 27 E CA 0.934 57.331 56.400 -0.005 0.000 0.809 27 E CB -0.239 29.444 29.700 -0.027 0.000 0.756 27 E HN 0.489 nan 8.360 nan 0.000 0.459 28 L N 0.026 121.194 121.223 -0.091 0.000 2.042 28 L HA -0.168 4.172 4.340 0.000 0.000 0.210 28 L C 1.425 178.047 176.870 -0.413 0.000 1.076 28 L CA 1.732 56.400 54.840 -0.287 0.000 0.749 28 L CB -0.132 41.669 42.059 -0.430 0.000 0.893 28 L HN 0.045 nan 8.230 nan 0.000 0.432 29 F N -0.785 119.149 119.950 -0.027 0.000 2.727 29 F HA 0.228 4.755 4.527 0.000 0.000 0.302 29 F C 1.149 176.944 175.800 -0.007 0.000 1.097 29 F CA -0.345 57.646 58.000 -0.014 0.000 1.330 29 F CB -0.387 38.609 39.000 -0.007 0.000 1.084 29 F HN -0.106 nan 8.300 nan 0.000 0.578 30 K N 0.559 121.019 120.400 0.099 0.000 2.451 30 K HA 0.272 4.592 4.320 0.000 0.000 0.280 30 K C 1.309 177.934 176.600 0.041 0.000 1.020 30 K CA 0.922 57.248 56.287 0.064 0.000 1.008 30 K CB 0.213 32.732 32.500 0.033 0.000 0.917 30 K HN 0.378 nan 8.250 nan 0.000 0.478 31 G N 2.961 111.787 108.800 0.043 0.000 2.168 31 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 31 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 31 G C -0.337 174.584 174.900 0.035 0.000 0.997 31 G CA 0.894 46.012 45.100 0.031 0.000 0.708 31 G HN 0.597 nan 8.290 nan 0.000 0.520 32 K N -1.034 119.400 120.400 0.058 0.000 2.466 32 K HA 0.590 4.910 4.320 0.000 0.000 0.260 32 K C -0.485 176.177 176.600 0.103 0.000 1.011 32 K CA -1.018 55.308 56.287 0.064 0.000 0.871 32 K CB 1.864 34.391 32.500 0.046 0.000 1.404 32 K HN 0.042 nan 8.250 nan 0.000 0.450 33 K N 0.713 121.171 120.400 0.096 0.000 2.213 33 K HA 0.499 4.819 4.320 0.000 0.000 0.270 33 K C -0.842 175.860 176.600 0.170 0.000 1.002 33 K CA -0.419 55.939 56.287 0.118 0.000 0.868 33 K CB 1.374 33.921 32.500 0.078 0.000 1.093 33 K HN 0.793 nan 8.250 nan 0.000 0.454 34 G N 1.363 110.324 108.800 0.268 0.000 2.694 34 G HA2 0.535 4.495 3.960 0.000 0.000 0.290 34 G HA3 0.535 4.495 3.960 0.000 0.000 0.290 34 G C -1.642 173.425 174.900 0.278 0.000 1.386 34 G CA -0.524 44.811 45.100 0.393 0.000 0.872 34 G HN 0.398 nan 8.290 nan 0.000 0.475 35 V N 0.571 120.666 119.914 0.301 0.000 2.540 35 V HA 0.601 4.721 4.120 0.000 0.000 0.302 35 V C -0.833 175.378 176.094 0.195 0.000 1.035 35 V CA -0.714 61.692 62.300 0.177 0.000 0.873 35 V CB 1.476 33.396 31.823 0.161 0.000 0.992 35 V HN 0.684 nan 8.190 nan 0.000 0.428 36 L N 6.981 128.247 121.223 0.072 0.000 2.325 36 L HA 0.780 5.120 4.340 0.000 0.000 0.281 36 L C -0.834 176.015 176.870 -0.036 0.000 1.004 36 L CA -0.176 54.678 54.840 0.024 0.000 0.823 36 L CB 1.283 43.328 42.059 -0.023 0.000 1.236 36 L HN 0.596 nan 8.230 nan 0.000 0.415 37 F N 2.590 122.270 119.950 -0.449 0.000 2.546 37 F HA 0.988 5.515 4.527 -0.000 0.000 0.320 37 F C 0.089 175.393 175.800 -0.827 0.000 1.076 37 F CA -0.861 56.722 58.000 -0.695 0.000 0.928 37 F CB 1.487 40.091 39.000 -0.660 0.000 1.189 37 F HN 0.605 nan 8.300 nan 0.000 0.465 38 G N 1.228 109.308 108.800 -1.200 0.000 2.448 38 G HA2 0.665 4.625 3.960 0.000 0.000 0.324 38 G HA3 0.665 4.625 3.960 0.000 0.000 0.324 38 G C -1.496 173.217 174.900 -0.312 0.000 1.203 38 G CA -0.776 43.828 45.100 -0.826 0.000 0.954 38 G HN 1.385 nan 8.290 nan 0.000 0.480 39 V N -0.463 119.352 119.914 -0.165 0.000 3.007 39 V HA 0.697 4.817 4.120 0.000 0.000 0.311 39 V C -2.188 173.842 176.094 -0.108 0.000 1.120 39 V CA -2.143 60.099 62.300 -0.096 0.000 0.980 39 V CB 2.251 34.065 31.823 -0.015 0.000 1.033 39 V HN 0.448 nan 8.190 nan 0.000 0.429 40 P HA 0.199 nan 4.420 nan 0.000 0.218 40 P C 0.663 177.719 177.300 -0.407 0.000 1.149 40 P CA 1.822 64.756 63.100 -0.278 0.000 0.817 40 P CB 0.102 31.660 31.700 -0.237 0.000 0.785 41 G N -1.935 106.707 108.800 -0.263 0.000 2.616 41 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 41 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 41 G C -1.318 173.281 174.900 -0.502 0.000 1.489 41 G CA -0.176 44.744 45.100 -0.300 0.000 0.836 41 G HN 0.163 nan 8.290 nan 0.000 0.527 42 A N 0.314 122.702 122.820 -0.719 0.000 2.547 42 A HA 0.528 4.848 4.320 0.000 0.000 0.233 42 A C 0.898 177.838 177.584 -1.074 0.000 1.067 42 A CA 1.016 52.074 52.037 -1.631 0.000 0.763 42 A CB -0.540 17.959 19.000 -0.835 0.000 1.007 42 A HN 1.753 nan 8.150 nan 0.000 0.506 43 F N -1.051 117.917 119.950 -1.636 0.000 3.021 43 F HA -0.250 4.277 4.527 0.000 0.000 0.294 43 F C 1.400 177.083 175.800 -0.195 0.000 0.761 43 F CA 1.424 59.111 58.000 -0.523 0.000 1.102 43 F CB -2.588 36.274 39.000 -0.230 0.000 1.380 43 F HN 0.823 nan 8.300 nan 0.000 0.387 44 T N -0.929 113.592 114.554 -0.057 0.000 2.869 44 T HA 0.524 4.874 4.350 0.000 0.000 0.295 44 T C -2.314 172.518 174.700 0.220 0.000 0.987 44 T CA -1.804 60.396 62.100 0.167 0.000 1.109 44 T CB 1.688 70.704 68.868 0.246 0.000 0.932 44 T HN -0.115 nan 8.240 nan 0.000 0.518 45 P HA 0.369 nan 4.420 nan 0.000 0.268 45 P C 0.145 177.586 177.300 0.235 0.000 1.541 45 P CA -0.094 63.117 63.100 0.185 0.000 1.093 45 P CB 0.241 32.024 31.700 0.139 0.000 1.551 46 G N 1.763 110.793 108.800 0.383 0.000 2.537 46 G HA2 0.410 4.370 3.960 0.000 0.000 0.323 46 G HA3 0.410 4.370 3.960 0.000 0.000 0.323 46 G C -0.627 174.436 174.900 0.271 0.000 1.207 46 G CA -0.643 44.671 45.100 0.356 0.000 0.976 46 G HN 0.472 nan 8.290 nan 0.000 0.487 47 C N 0.633 120.029 119.300 0.161 0.000 2.590 47 C HA 0.224 4.684 4.460 0.000 0.000 0.411 47 C C 2.219 177.284 174.990 0.125 0.000 1.420 47 C CA -0.315 58.767 59.018 0.106 0.000 1.643 47 C CB -0.232 27.542 27.740 0.056 0.000 2.528 47 C HN 0.807 nan 8.230 nan 0.000 0.606 48 S N 2.085 117.835 115.700 0.084 0.000 2.404 48 S HA -0.234 4.236 4.470 0.000 0.000 0.230 48 S C 2.078 176.679 174.600 0.001 0.000 1.046 48 S CA 1.699 59.929 58.200 0.050 0.000 1.135 48 S CB -0.239 62.962 63.200 0.002 0.000 1.056 48 S HN 0.829 nan 8.310 nan 0.000 0.426 49 K N -0.043 120.319 120.400 -0.063 0.000 2.228 49 K HA -0.112 4.208 4.320 0.000 0.000 0.205 49 K C 1.390 177.829 176.600 -0.268 0.000 1.045 49 K CA 1.570 57.755 56.287 -0.170 0.000 0.931 49 K CB -0.306 32.106 32.500 -0.147 0.000 0.727 49 K HN 0.380 nan 8.250 nan 0.000 0.458 50 T N -0.893 113.581 114.554 -0.132 0.000 3.044 50 T HA 0.064 4.414 4.350 0.000 0.000 0.260 50 T C 0.057 174.758 174.700 0.002 0.000 1.019 50 T CA -0.176 61.856 62.100 -0.112 0.000 0.921 50 T CB 0.153 68.994 68.868 -0.045 0.000 1.053 50 T HN 0.142 nan 8.240 nan 0.000 0.533 51 H N 0.528 119.595 119.070 -0.005 0.000 2.649 51 H HA 0.447 5.003 4.556 -0.000 0.000 0.337 51 H C 0.955 176.328 175.328 0.075 0.000 1.282 51 H CA -1.508 54.610 56.048 0.117 0.000 1.333 51 H CB 1.030 30.865 29.762 0.122 0.000 1.787 51 H HN -0.049 nan 8.280 nan 0.000 0.632 52 L N 2.547 124.046 121.223 0.460 0.000 2.013 52 L HA -0.077 4.263 4.340 0.000 0.000 0.212 52 L C -1.064 175.735 176.870 -0.119 0.000 1.073 52 L CA 1.811 56.682 54.840 0.052 0.000 0.753 52 L CB -1.473 40.228 42.059 -0.596 0.000 0.890 52 L HN 0.508 nan 8.230 nan 0.000 0.432 53 P HA -0.103 nan 4.420 nan 0.000 0.218 53 P C 1.634 178.878 177.300 -0.094 0.000 1.148 53 P CA 1.843 64.840 63.100 -0.171 0.000 0.822 53 P CB -0.444 31.165 31.700 -0.152 0.000 0.784 54 G N -1.289 107.447 108.800 -0.107 0.000 2.394 54 G HA2 -0.216 3.744 3.960 0.000 0.000 0.214 54 G HA3 -0.216 3.744 3.960 0.000 0.000 0.214 54 G C 1.263 176.017 174.900 -0.244 0.000 1.176 54 G CA 0.248 45.231 45.100 -0.195 0.000 0.786 54 G HN 0.144 nan 8.290 nan 0.000 0.533 55 F N 0.613 120.430 119.950 -0.222 0.000 2.186 55 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 55 F C 2.853 178.594 175.800 -0.099 0.000 1.090 55 F CA 0.587 58.463 58.000 -0.207 0.000 1.307 55 F CB -0.412 38.394 39.000 -0.323 0.000 1.019 55 F HN -0.044 nan 8.300 nan 0.000 0.489 56 V N 0.079 120.041 119.914 0.081 0.000 2.252 56 V HA -0.349 3.771 4.120 0.000 0.000 0.249 56 V C 2.414 178.510 176.094 0.002 0.000 1.056 56 V CA 2.360 64.676 62.300 0.027 0.000 1.022 56 V CB -0.609 31.206 31.823 -0.012 0.000 0.641 56 V HN 0.378 nan 8.190 nan 0.000 0.445 57 E N -0.524 119.658 120.200 -0.030 0.000 2.110 57 E HA -0.242 4.108 4.350 0.000 0.000 0.193 57 E C 1.991 178.566 176.600 -0.042 0.000 0.988 57 E CA 1.101 57.477 56.400 -0.039 0.000 0.804 57 E CB 0.017 29.683 29.700 -0.057 0.000 0.745 57 E HN 0.566 nan 8.360 nan 0.000 0.458 58 Q N -0.684 119.081 119.800 -0.058 0.000 2.320 58 Q HA 0.132 4.472 4.340 0.000 0.000 0.201 58 Q C 1.647 177.645 176.000 -0.003 0.000 0.910 58 Q CA 0.489 56.258 55.803 -0.056 0.000 0.946 58 Q CB 0.836 29.495 28.738 -0.131 0.000 1.062 58 Q HN 0.294 nan 8.270 nan 0.000 0.503 59 A N 1.523 124.357 122.820 0.023 0.000 1.896 59 A HA -0.292 4.029 4.320 0.000 0.000 0.220 59 A C 1.902 179.502 177.584 0.027 0.000 1.206 59 A CA 2.063 54.126 52.037 0.042 0.000 0.647 59 A CB -0.287 18.733 19.000 0.032 0.000 0.828 59 A HN 0.319 nan 8.150 nan 0.000 0.455 60 E N -0.411 119.796 120.200 0.011 0.000 2.152 60 E HA 0.134 4.484 4.350 0.000 0.000 0.192 60 E C 2.211 178.815 176.600 0.006 0.000 0.983 60 E CA 1.007 57.411 56.400 0.007 0.000 0.818 60 E CB -0.366 29.335 29.700 0.001 0.000 0.758 60 E HN 0.611 nan 8.360 nan 0.000 0.467 61 A N 0.777 123.597 122.820 -0.000 0.000 1.898 61 A HA -0.133 4.187 4.320 0.000 0.000 0.216 61 A C 2.143 179.732 177.584 0.007 0.000 1.181 61 A CA 1.001 53.035 52.037 -0.004 0.000 0.620 61 A CB -0.604 18.384 19.000 -0.020 0.000 0.819 61 A HN 0.168 nan 8.150 nan 0.000 0.442 62 L N -0.660 120.576 121.223 0.020 0.000 1.994 62 L HA -0.213 4.127 4.340 0.000 0.000 0.208 62 L C 2.603 179.498 176.870 0.041 0.000 1.071 62 L CA 1.799 56.666 54.840 0.044 0.000 0.745 62 L CB -0.499 41.609 42.059 0.082 0.000 0.892 62 L HN 0.353 nan 8.230 nan 0.000 0.431 63 K N 0.148 120.568 120.400 0.034 0.000 2.074 63 K HA -0.219 4.101 4.320 0.000 0.000 0.209 63 K C 2.092 178.703 176.600 0.019 0.000 1.048 63 K CA 1.590 57.892 56.287 0.025 0.000 0.926 63 K CB -0.363 32.147 32.500 0.017 0.000 0.713 63 K HN 0.317 nan 8.250 nan 0.000 0.444 64 A N 1.263 124.092 122.820 0.014 0.000 2.125 64 A HA -0.126 4.194 4.320 0.000 0.000 0.219 64 A C 1.473 179.065 177.584 0.012 0.000 1.156 64 A CA 1.311 53.354 52.037 0.010 0.000 0.671 64 A CB -0.026 18.977 19.000 0.005 0.000 0.794 64 A HN 0.068 nan 8.150 nan 0.000 0.459 65 K N -1.343 119.068 120.400 0.018 0.000 2.387 65 K HA 0.235 4.555 4.320 0.000 0.000 0.198 65 K C 1.033 177.648 176.600 0.026 0.000 1.022 65 K CA 0.654 56.953 56.287 0.020 0.000 1.128 65 K CB 0.124 32.637 32.500 0.022 0.000 0.853 65 K HN 0.722 nan 8.250 nan 0.000 0.523 66 G N 0.714 109.530 108.800 0.026 0.000 2.176 66 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 66 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 66 G C 0.073 174.997 174.900 0.040 0.000 0.986 66 G CA -0.036 45.081 45.100 0.029 0.000 0.643 66 G HN 0.099 nan 8.290 nan 0.000 0.522 67 V N 1.695 121.638 119.914 0.049 0.000 2.415 67 V HA 0.214 4.334 4.120 0.000 0.000 0.267 67 V C 1.415 177.540 176.094 0.051 0.000 1.042 67 V CA 0.792 63.132 62.300 0.067 0.000 1.000 67 V CB 1.271 33.146 31.823 0.087 0.000 1.015 67 V HN 0.504 nan 8.190 nan 0.000 0.478 68 Q N 3.323 123.150 119.800 0.044 0.000 2.376 68 Q HA 0.188 4.528 4.340 0.000 0.000 0.206 68 Q C 0.333 176.324 176.000 -0.014 0.000 0.921 68 Q CA 0.502 56.312 55.803 0.012 0.000 0.911 68 Q CB 1.316 30.055 28.738 0.002 0.000 1.032 68 Q HN 0.611 nan 8.270 nan 0.000 0.510 69 V N -0.054 119.856 119.914 -0.007 0.000 2.808 69 V HA 0.472 4.592 4.120 0.000 0.000 0.308 69 V C -1.589 174.519 176.094 0.024 0.000 1.099 69 V CA -0.778 61.484 62.300 -0.064 0.000 0.920 69 V CB 2.271 33.944 31.823 -0.250 0.000 1.014 69 V HN -0.201 nan 8.190 nan 0.000 0.425 70 V N 6.117 126.036 119.914 0.009 0.000 2.443 70 V HA 0.921 5.041 4.120 0.000 0.000 0.293 70 V C 0.243 176.325 176.094 -0.020 0.000 1.021 70 V CA 0.105 62.437 62.300 0.053 0.000 0.848 70 V CB 1.285 33.167 31.823 0.098 0.000 0.998 70 V HN 1.286 nan 8.190 nan 0.000 0.424 71 A N 3.468 126.258 122.820 -0.049 0.000 2.386 71 A HA 0.769 5.089 4.320 0.000 0.000 0.311 71 A C -0.698 176.570 177.584 -0.527 0.000 1.068 71 A CA -0.499 51.421 52.037 -0.195 0.000 0.743 71 A CB 1.708 20.631 19.000 -0.129 0.000 1.258 71 A HN 0.966 nan 8.150 nan 0.000 0.429 72 C N 3.596 122.456 119.300 -0.733 0.000 2.322 72 C HA 0.761 5.221 4.460 0.000 0.000 0.324 72 C C -0.847 173.763 174.990 -0.633 0.000 1.284 72 C CA -0.564 57.667 59.018 -1.311 0.000 1.606 72 C CB -0.192 26.852 27.740 -1.159 0.000 2.251 72 C HN 0.895 nan 8.230 nan 0.000 0.502 73 L N 6.290 127.165 121.223 -0.581 0.000 2.317 73 L HA 0.814 5.154 4.340 0.000 0.000 0.281 73 L C 0.051 176.807 176.870 -0.188 0.000 1.024 73 L CA 0.769 55.423 54.840 -0.310 0.000 0.810 73 L CB 1.885 43.765 42.059 -0.299 0.000 1.240 73 L HN 0.932 nan 8.230 nan 0.000 0.427 74 S N 2.746 118.396 115.700 -0.084 0.000 2.556 74 S HA 0.595 5.065 4.470 0.000 0.000 0.271 74 S C -0.956 173.631 174.600 -0.022 0.000 1.135 74 S CA -0.883 57.286 58.200 -0.052 0.000 0.858 74 S CB 1.479 64.646 63.200 -0.054 0.000 1.114 74 S HN 0.291 nan 8.310 nan 0.000 0.468 75 V N 3.045 122.939 119.914 -0.033 0.000 2.287 75 V HA 0.397 4.517 4.120 0.000 0.000 0.246 75 V C -0.235 175.847 176.094 -0.021 0.000 1.165 75 V CA 0.066 62.359 62.300 -0.011 0.000 1.088 75 V CB -1.462 30.349 31.823 -0.019 0.000 1.242 75 V HN 0.878 nan 8.190 nan 0.000 0.497 76 N N 1.825 120.535 118.700 0.016 0.000 2.823 76 N HA 0.378 5.118 4.740 0.000 0.000 0.251 76 N C -1.345 174.202 175.510 0.062 0.000 1.392 76 N CA -0.991 52.080 53.050 0.035 0.000 0.864 76 N CB 1.751 40.255 38.487 0.029 0.000 1.481 76 N HN 0.670 nan 8.380 nan 0.000 0.508 77 D N -0.266 120.176 120.400 0.071 0.000 2.339 77 D HA 0.384 5.024 4.640 0.000 0.000 0.245 77 D C 0.721 177.056 176.300 0.058 0.000 1.115 77 D CA -0.702 53.330 54.000 0.053 0.000 0.917 77 D CB 0.942 41.793 40.800 0.084 0.000 1.192 77 D HN 0.550 nan 8.370 nan 0.000 0.428 78 A N 1.285 124.082 122.820 -0.038 0.000 2.070 78 A HA -0.108 4.212 4.320 0.000 0.000 0.220 78 A C 1.643 179.215 177.584 -0.020 0.000 1.159 78 A CA 0.773 52.777 52.037 -0.055 0.000 0.656 78 A CB -0.931 17.984 19.000 -0.141 0.000 0.800 78 A HN 0.609 nan 8.150 nan 0.000 0.453 79 F N -0.499 119.490 119.950 0.064 0.000 2.146 79 F HA -0.106 4.421 4.527 0.000 0.000 0.298 79 F C 2.430 178.306 175.800 0.126 0.000 1.096 79 F CA 1.317 59.361 58.000 0.074 0.000 1.275 79 F CB -0.750 38.280 39.000 0.049 0.000 1.008 79 F HN 0.031 nan 8.300 nan 0.000 0.480 80 V N 0.024 120.134 119.914 0.328 0.000 2.307 80 V HA -0.290 3.830 4.120 0.000 0.000 0.245 80 V C 2.573 178.869 176.094 0.338 0.000 1.045 80 V CA 2.370 64.869 62.300 0.331 0.000 1.024 80 V CB -1.348 30.630 31.823 0.259 0.000 0.651 80 V HN 0.539 nan 8.190 nan 0.000 0.449 81 T N -1.238 113.460 114.554 0.239 0.000 2.788 81 T HA -0.116 4.234 4.350 0.000 0.000 0.268 81 T C 1.945 176.783 174.700 0.230 0.000 1.044 81 T CA 1.617 63.867 62.100 0.250 0.000 1.139 81 T CB -0.843 68.129 68.868 0.173 0.000 0.867 81 T HN 0.478 nan 8.240 nan 0.000 0.454 82 G N 1.105 110.016 108.800 0.185 0.000 2.408 82 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 82 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 82 G C 1.695 176.698 174.900 0.172 0.000 1.150 82 G CA 0.348 45.535 45.100 0.144 0.000 0.776 82 G HN 0.445 nan 8.290 nan 0.000 0.542 83 E N -0.279 120.074 120.200 0.256 0.000 2.152 83 E HA -0.083 4.267 4.350 0.000 0.000 0.192 83 E C 1.985 178.788 176.600 0.338 0.000 0.983 83 E CA 0.389 56.969 56.400 0.300 0.000 0.818 83 E CB -0.224 29.702 29.700 0.377 0.000 0.758 83 E HN 0.629 nan 8.360 nan 0.000 0.467 84 W N 1.914 123.210 121.300 -0.008 0.000 2.388 84 W HA -0.001 4.659 4.660 0.000 0.000 0.294 84 W C 2.212 178.647 176.519 -0.140 0.000 1.212 84 W CA 1.799 58.877 57.345 -0.446 0.000 1.271 84 W CB -0.746 28.283 29.460 -0.718 0.000 1.126 84 W HN 0.044 nan 8.180 nan 0.000 0.535 85 G N 0.446 109.207 108.800 -0.065 0.000 2.446 85 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 85 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 85 G C 1.662 176.507 174.900 -0.091 0.000 1.168 85 G CA 1.104 46.110 45.100 -0.157 0.000 0.771 85 G HN 0.264 nan 8.290 nan 0.000 0.551 86 R N 0.434 120.925 120.500 -0.015 0.000 2.096 86 R HA 0.039 4.379 4.340 0.000 0.000 0.235 86 R C 2.960 179.231 176.300 -0.047 0.000 1.127 86 R CA 1.139 57.235 56.100 -0.007 0.000 0.968 86 R CB -0.346 29.978 30.300 0.040 0.000 0.861 86 R HN 0.344 nan 8.270 nan 0.000 0.440 87 A N 0.189 122.966 122.820 -0.072 0.000 2.070 87 A HA -0.138 4.182 4.320 0.000 0.000 0.220 87 A C 0.963 178.251 177.584 -0.492 0.000 1.159 87 A CA 1.214 53.127 52.037 -0.207 0.000 0.656 87 A CB -0.222 18.703 19.000 -0.125 0.000 0.800 87 A HN 0.339 nan 8.150 nan 0.000 0.453 88 H N -1.112 117.879 119.070 -0.132 0.000 2.581 88 H HA 0.191 4.747 4.556 -0.000 0.000 0.275 88 H C -0.389 174.867 175.328 -0.119 0.000 1.126 88 H CA 0.049 56.005 56.048 -0.154 0.000 1.097 88 H CB 0.087 29.674 29.762 -0.293 0.000 1.626 88 H HN 0.521 nan 8.280 nan 0.000 0.565 89 K N 0.509 120.888 120.400 -0.034 0.000 3.156 89 K HA -0.213 4.107 4.320 0.000 0.000 0.266 89 K C 1.060 177.645 176.600 -0.024 0.000 0.966 89 K CA 0.366 56.638 56.287 -0.024 0.000 0.719 89 K CB -1.120 31.372 32.500 -0.015 0.000 1.333 89 K HN 0.389 nan 8.250 nan 0.000 0.468 90 A N 0.608 123.402 122.820 -0.044 0.000 2.066 90 A HA -0.063 4.257 4.320 0.000 0.000 0.218 90 A C 0.349 177.911 177.584 -0.037 0.000 1.157 90 A CA 0.522 52.528 52.037 -0.052 0.000 0.670 90 A CB -0.051 18.888 19.000 -0.101 0.000 0.804 90 A HN 0.519 nan 8.150 nan 0.000 0.453 91 E N -0.400 119.781 120.200 -0.031 0.000 3.131 91 E HA 0.243 4.593 4.350 0.000 0.000 0.258 91 E C 1.222 177.810 176.600 -0.020 0.000 0.901 91 E CA 1.110 57.496 56.400 -0.024 0.000 0.964 91 E CB -0.668 29.022 29.700 -0.016 0.000 0.903 91 E HN 0.750 nan 8.360 nan 0.000 0.537 92 G N 2.778 111.565 108.800 -0.023 0.000 2.212 92 G HA2 -0.432 3.528 3.960 0.000 0.000 0.266 92 G HA3 -0.432 3.528 3.960 0.000 0.000 0.266 92 G C 0.899 175.790 174.900 -0.015 0.000 0.978 92 G CA 0.873 45.962 45.100 -0.020 0.000 0.632 92 G HN 0.508 nan 8.290 nan 0.000 0.537 93 K N -1.312 119.080 120.400 -0.013 0.000 2.325 93 K HA 0.501 4.821 4.320 0.000 0.000 0.203 93 K C 0.310 176.916 176.600 0.011 0.000 1.128 93 K CA 0.897 57.185 56.287 0.002 0.000 0.931 93 K CB 1.123 33.627 32.500 0.005 0.000 1.125 93 K HN 0.234 nan 8.250 nan 0.000 0.487 94 V N 2.988 122.898 119.914 -0.007 0.000 2.623 94 V HA 0.284 4.404 4.120 0.000 0.000 0.304 94 V C -0.942 175.114 176.094 -0.063 0.000 1.054 94 V CA -1.061 61.235 62.300 -0.006 0.000 0.882 94 V CB 1.905 33.752 31.823 0.039 0.000 1.002 94 V HN 0.181 nan 8.190 nan 0.000 0.424 95 R N 4.360 124.806 120.500 -0.089 0.000 2.298 95 R HA 0.408 4.748 4.340 0.000 0.000 0.310 95 R C -0.948 175.263 176.300 -0.149 0.000 1.068 95 R CA -0.591 55.441 56.100 -0.114 0.000 0.957 95 R CB 0.879 31.097 30.300 -0.136 0.000 1.003 95 R HN 0.368 nan 8.270 nan 0.000 0.454 96 L N 5.649 126.802 121.223 -0.116 0.000 2.255 96 L HA 0.398 4.738 4.340 0.000 0.000 0.289 96 L C 0.061 176.890 176.870 -0.068 0.000 1.046 96 L CA -0.146 54.636 54.840 -0.096 0.000 0.816 96 L CB 0.538 42.572 42.059 -0.041 0.000 1.197 96 L HN 0.394 nan 8.230 nan 0.000 0.427 97 L N 3.245 124.407 121.223 -0.101 0.000 2.313 97 L HA 0.655 4.995 4.340 0.000 0.000 0.283 97 L C 0.194 177.034 176.870 -0.050 0.000 1.013 97 L CA -0.554 54.228 54.840 -0.095 0.000 0.816 97 L CB 2.035 43.995 42.059 -0.165 0.000 1.236 97 L HN 0.620 nan 8.230 nan 0.000 0.419 98 A N 1.746 124.574 122.820 0.013 0.000 2.304 98 A HA 0.511 4.831 4.320 0.000 0.000 0.323 98 A C -0.766 176.883 177.584 0.108 0.000 1.195 98 A CA -0.367 51.714 52.037 0.073 0.000 0.826 98 A CB 0.871 19.942 19.000 0.119 0.000 1.184 98 A HN 0.668 nan 8.150 nan 0.000 0.496 99 D N 3.635 124.086 120.400 0.085 0.000 2.441 99 D HA 0.310 4.950 4.640 0.000 0.000 0.287 99 D C -1.742 174.630 176.300 0.121 0.000 1.198 99 D CA -1.751 52.313 54.000 0.107 0.000 0.894 99 D CB 1.165 42.002 40.800 0.062 0.000 1.070 99 D HN 0.197 nan 8.370 nan 0.000 0.499 100 P HA -0.117 nan 4.420 nan 0.000 0.218 100 P C 1.056 178.405 177.300 0.081 0.000 1.149 100 P CA 1.171 64.328 63.100 0.095 0.000 0.817 100 P CB -0.061 31.680 31.700 0.069 0.000 0.785 101 T N -5.347 109.268 114.554 0.101 0.000 3.144 101 T HA 0.371 4.721 4.350 0.000 0.000 0.249 101 T C 1.370 176.113 174.700 0.072 0.000 1.089 101 T CA 0.315 62.462 62.100 0.079 0.000 0.989 101 T CB -1.106 67.811 68.868 0.082 0.000 0.992 101 T HN 0.243 nan 8.240 nan 0.000 0.540 102 G N 0.978 109.827 108.800 0.081 0.000 2.249 102 G HA2 -0.174 3.786 3.960 0.000 0.000 0.273 102 G HA3 -0.174 3.786 3.960 0.000 0.000 0.273 102 G C 1.020 175.973 174.900 0.089 0.000 1.036 102 G CA 0.105 45.254 45.100 0.082 0.000 0.824 102 G HN 0.991 nan 8.290 nan 0.000 0.504 103 A N -0.589 122.293 122.820 0.103 0.000 1.902 103 A HA 0.218 4.538 4.320 0.000 0.000 0.217 103 A C 1.954 179.598 177.584 0.100 0.000 1.181 103 A CA 2.064 54.153 52.037 0.087 0.000 0.623 103 A CB -0.356 18.696 19.000 0.087 0.000 0.818 103 A HN 1.169 nan 8.150 nan 0.000 0.443 104 F N 1.161 121.106 119.950 -0.008 0.000 2.102 104 F HA -0.026 4.501 4.527 0.000 0.000 0.298 104 F C 2.376 178.157 175.800 -0.032 0.000 1.105 104 F CA 1.541 59.530 58.000 -0.018 0.000 1.239 104 F CB -0.820 38.181 39.000 0.001 0.000 0.991 104 F HN 0.210 nan 8.300 nan 0.000 0.474 105 G N 0.040 108.883 108.800 0.072 0.000 2.469 105 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 105 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 105 G C 1.775 176.606 174.900 -0.115 0.000 1.150 105 G CA 1.101 46.178 45.100 -0.039 0.000 0.763 105 G HN 0.354 nan 8.290 nan 0.000 0.561 106 K N 0.083 120.444 120.400 -0.066 0.000 2.057 106 K HA -0.053 4.267 4.320 0.000 0.000 0.207 106 K C 2.381 178.919 176.600 -0.105 0.000 1.049 106 K CA 1.369 57.618 56.287 -0.064 0.000 0.931 106 K CB -0.067 32.418 32.500 -0.024 0.000 0.714 106 K HN 0.497 nan 8.250 nan 0.000 0.440 107 E N 0.233 120.346 120.200 -0.145 0.000 2.358 107 E HA -0.090 4.260 4.350 0.000 0.000 0.195 107 E C 1.070 177.520 176.600 -0.250 0.000 1.010 107 E CA 1.372 57.671 56.400 -0.168 0.000 0.856 107 E CB 0.308 29.922 29.700 -0.143 0.000 0.795 107 E HN 0.308 nan 8.360 nan 0.000 0.504 108 T N -3.354 110.989 114.554 -0.352 0.000 3.003 108 T HA 0.130 4.480 4.350 0.000 0.000 0.261 108 T C 0.383 174.914 174.700 -0.282 0.000 1.003 108 T CA 0.258 62.121 62.100 -0.396 0.000 0.917 108 T CB 0.125 68.574 68.868 -0.697 0.000 1.084 108 T HN 0.157 nan 8.240 nan 0.000 0.522 109 D N 0.224 120.499 120.400 -0.210 0.000 2.981 109 D HA -0.134 4.506 4.640 0.000 0.000 0.223 109 D C 0.312 176.531 176.300 -0.135 0.000 1.151 109 D CA 0.503 54.420 54.000 -0.139 0.000 0.827 109 D CB -1.789 38.944 40.800 -0.111 0.000 1.101 109 D HN 0.560 nan 8.370 nan 0.000 0.426 110 L N -0.265 120.856 121.223 -0.171 0.000 2.667 110 L HA 0.280 4.620 4.340 0.000 0.000 0.232 110 L C 0.888 177.750 176.870 -0.014 0.000 1.138 110 L CA -0.282 54.479 54.840 -0.132 0.000 0.921 110 L CB 0.057 41.949 42.059 -0.280 0.000 1.180 110 L HN 0.130 nan 8.230 nan 0.000 0.487 111 L N 0.600 121.815 121.223 -0.014 0.000 2.371 111 L HA 0.226 4.566 4.340 0.000 0.000 0.272 111 L C 0.344 177.227 176.870 0.023 0.000 1.124 111 L CA -0.457 54.395 54.840 0.020 0.000 0.816 111 L CB 0.961 43.028 42.059 0.013 0.000 1.129 111 L HN 0.034 nan 8.230 nan 0.000 0.448 112 L N 1.150 122.396 121.223 0.038 0.000 2.461 112 L HA -0.005 4.335 4.340 0.000 0.000 0.259 112 L C 0.488 177.382 176.870 0.040 0.000 1.248 112 L CA -0.288 54.579 54.840 0.045 0.000 0.823 112 L CB 0.170 42.267 42.059 0.064 0.000 1.111 112 L HN 0.693 nan 8.230 nan 0.000 0.516 113 D N -0.989 119.436 120.400 0.042 0.000 2.398 113 D HA -0.031 4.609 4.640 0.000 0.000 0.264 113 D C 0.250 176.580 176.300 0.049 0.000 1.263 113 D CA -0.250 53.772 54.000 0.037 0.000 1.037 113 D CB 0.125 40.943 40.800 0.031 0.000 1.101 113 D HN 0.656 nan 8.370 nan 0.000 0.551 114 D N -2.328 118.097 120.400 0.042 0.000 2.336 114 D HA -0.044 4.596 4.640 0.000 0.000 0.229 114 D C 1.260 177.591 176.300 0.052 0.000 1.061 114 D CA 0.420 54.448 54.000 0.047 0.000 0.875 114 D CB -0.066 40.754 40.800 0.034 0.000 0.904 114 D HN 0.237 nan 8.370 nan 0.000 0.525 115 S N 0.250 115.982 115.700 0.053 0.000 2.402 115 S HA -0.085 4.385 4.470 0.000 0.000 0.229 115 S C 1.591 176.220 174.600 0.049 0.000 1.021 115 S CA 0.415 58.642 58.200 0.046 0.000 0.974 115 S CB -0.529 62.696 63.200 0.042 0.000 0.800 115 S HN 0.398 nan 8.310 nan 0.000 0.484 116 L N 1.371 122.646 121.223 0.086 0.000 2.741 116 L HA 0.330 4.670 4.340 0.000 0.000 0.237 116 L C 1.510 178.444 176.870 0.106 0.000 1.178 116 L CA -0.185 54.704 54.840 0.082 0.000 0.973 116 L CB 0.120 42.280 42.059 0.168 0.000 1.255 116 L HN 0.130 nan 8.230 nan 0.000 0.498 117 V N 0.101 120.073 119.914 0.097 0.000 2.490 117 V HA -0.269 3.851 4.120 0.000 0.000 0.250 117 V C 2.597 178.722 176.094 0.052 0.000 1.061 117 V CA 2.244 64.601 62.300 0.095 0.000 1.064 117 V CB -0.296 31.568 31.823 0.069 0.000 0.670 117 V HN 0.723 nan 8.190 nan 0.000 0.461 118 S N 0.381 116.090 115.700 0.014 0.000 2.447 118 S HA -0.083 4.387 4.470 0.000 0.000 0.233 118 S C 1.873 176.443 174.600 -0.050 0.000 1.006 118 S CA 1.485 59.678 58.200 -0.011 0.000 0.957 118 S CB -0.437 62.753 63.200 -0.016 0.000 0.773 118 S HN 0.779 nan 8.310 nan 0.000 0.507 119 I N -3.859 116.645 120.570 -0.109 0.000 3.339 119 I HA 0.361 4.531 4.170 0.000 0.000 0.285 119 I C 1.434 177.398 176.117 -0.254 0.000 1.201 119 I CA 0.222 61.387 61.300 -0.224 0.000 1.434 119 I CB -0.063 37.733 38.000 -0.340 0.000 1.152 119 I HN 0.077 nan 8.210 nan 0.000 0.443 120 F N 2.288 122.246 119.950 0.014 0.000 2.446 120 F HA 0.429 4.956 4.527 0.000 0.000 0.292 120 F C 2.146 177.954 175.800 0.014 0.000 1.096 120 F CA 0.955 58.964 58.000 0.014 0.000 1.438 120 F CB 0.130 39.140 39.000 0.018 0.000 1.107 120 F HN 0.343 nan 8.300 nan 0.000 0.546 121 G N 0.098 109.001 108.800 0.172 0.000 2.238 121 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 121 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 121 G C -0.055 174.905 174.900 0.099 0.000 0.996 121 G CA 0.175 45.340 45.100 0.108 0.000 0.632 121 G HN 0.547 nan 8.290 nan 0.000 0.503 122 N N -1.451 117.328 118.700 0.131 0.000 3.179 122 N HA 0.486 5.226 4.740 0.000 0.000 0.250 122 N C -0.824 174.750 175.510 0.105 0.000 1.507 122 N CA -1.063 52.044 53.050 0.094 0.000 0.883 122 N CB 0.273 38.802 38.487 0.069 0.000 1.435 122 N HN 0.232 nan 8.380 nan 0.000 0.532 123 R N 0.463 121.003 120.500 0.067 0.000 2.242 123 R HA 0.359 4.699 4.340 0.000 0.000 0.334 123 R C -0.056 176.251 176.300 0.012 0.000 1.071 123 R CA -0.568 55.563 56.100 0.052 0.000 0.922 123 R CB 0.408 30.732 30.300 0.041 0.000 1.023 123 R HN 0.315 nan 8.270 nan 0.000 0.458 124 R N 2.140 122.620 120.500 -0.035 0.000 2.549 124 R HA 0.341 4.681 4.340 0.000 0.000 0.259 124 R C 0.411 176.688 176.300 -0.038 0.000 1.095 124 R CA -0.981 55.046 56.100 -0.122 0.000 1.148 124 R CB 0.520 30.577 30.300 -0.404 0.000 1.181 124 R HN 0.431 nan 8.270 nan 0.000 0.571 125 L N 2.037 123.251 121.223 -0.016 0.000 2.416 125 L HA 0.124 4.464 4.340 0.000 0.000 0.272 125 L C 0.841 177.763 176.870 0.088 0.000 1.161 125 L CA 0.145 55.038 54.840 0.088 0.000 0.845 125 L CB 0.305 42.463 42.059 0.165 0.000 1.119 125 L HN 0.255 nan 8.230 nan 0.000 0.464 126 K N 2.527 123.014 120.400 0.144 0.000 2.336 126 K HA 0.078 4.398 4.320 0.000 0.000 0.262 126 K C 0.109 176.837 176.600 0.213 0.000 0.992 126 K CA -0.194 56.184 56.287 0.151 0.000 0.927 126 K CB 0.312 32.903 32.500 0.152 0.000 0.956 126 K HN 0.421 nan 8.250 nan 0.000 0.495 127 R N 2.350 122.934 120.500 0.141 0.000 2.370 127 R HA 0.144 4.484 4.340 0.000 0.000 0.309 127 R C -0.897 175.533 176.300 0.217 0.000 1.059 127 R CA 0.064 56.225 56.100 0.102 0.000 0.981 127 R CB 0.004 30.335 30.300 0.051 0.000 0.972 127 R HN 0.496 nan 8.270 nan 0.000 0.437 128 F N 0.453 120.464 119.950 0.102 0.000 2.662 128 F HA 0.647 5.174 4.527 -0.000 0.000 0.312 128 F C -1.340 174.553 175.800 0.154 0.000 1.113 128 F CA -1.021 57.043 58.000 0.106 0.000 0.951 128 F CB 1.568 40.621 39.000 0.087 0.000 1.344 128 F HN 0.397 nan 8.300 nan 0.000 0.462 129 S N 2.424 118.337 115.700 0.354 0.000 2.546 129 S HA 0.821 5.291 4.470 0.000 0.000 0.274 129 S C -1.093 173.699 174.600 0.321 0.000 1.121 129 S CA -0.702 57.656 58.200 0.264 0.000 0.887 129 S CB 1.821 65.153 63.200 0.221 0.000 1.094 129 S HN 1.401 nan 8.310 nan 0.000 0.474 130 M N 1.304 121.058 119.600 0.256 0.000 2.433 130 M HA 0.731 5.211 4.480 0.000 0.000 0.290 130 M C -2.063 174.280 176.300 0.072 0.000 1.173 130 M CA -0.902 54.494 55.300 0.160 0.000 0.905 130 M CB 2.012 34.712 32.600 0.167 0.000 1.692 130 M HN 0.368 nan 8.290 nan 0.000 0.462 131 V N 3.493 123.434 119.914 0.044 0.000 2.383 131 V HA 0.505 4.625 4.120 0.000 0.000 0.275 131 V C -0.282 175.792 176.094 -0.034 0.000 1.036 131 V CA -0.556 61.758 62.300 0.024 0.000 0.889 131 V CB 1.361 33.209 31.823 0.042 0.000 0.985 131 V HN 0.720 nan 8.190 nan 0.000 0.459 132 V N 5.250 125.110 119.914 -0.090 0.000 2.459 132 V HA 0.482 4.602 4.120 0.000 0.000 0.295 132 V C -0.201 175.887 176.094 -0.011 0.000 1.029 132 V CA -0.569 61.641 62.300 -0.150 0.000 0.874 132 V CB 1.588 33.102 31.823 -0.515 0.000 0.985 132 V HN 0.875 nan 8.190 nan 0.000 0.438 133 Q N 2.374 122.177 119.800 0.005 0.000 2.309 133 Q HA 0.290 4.631 4.340 0.000 0.000 0.270 133 Q C -0.492 175.535 176.000 0.046 0.000 1.023 133 Q CA -0.476 55.352 55.803 0.042 0.000 0.758 133 Q CB 1.304 30.059 28.738 0.030 0.000 1.247 133 Q HN 0.887 nan 8.270 nan 0.000 0.455 134 D N 2.431 122.875 120.400 0.073 0.000 2.708 134 D HA -0.216 4.424 4.640 0.000 0.000 0.236 134 D C 0.668 177.008 176.300 0.067 0.000 1.146 134 D CA 1.898 55.938 54.000 0.068 0.000 0.662 134 D CB -1.017 39.808 40.800 0.042 0.000 1.059 134 D HN 1.071 nan 8.370 nan 0.000 0.428 135 G N -1.363 107.492 108.800 0.092 0.000 2.179 135 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 135 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 135 G C 0.327 175.233 174.900 0.009 0.000 0.977 135 G CA 0.354 45.495 45.100 0.068 0.000 0.641 135 G HN 0.524 nan 8.290 nan 0.000 0.533 136 I N 1.295 121.862 120.570 -0.004 0.000 2.392 136 I HA 0.402 4.572 4.170 0.000 0.000 0.295 136 I C 0.991 177.082 176.117 -0.042 0.000 0.985 136 I CA -1.334 59.954 61.300 -0.020 0.000 1.221 136 I CB 1.500 39.496 38.000 -0.007 0.000 1.366 136 I HN -0.129 nan 8.210 nan 0.000 0.467 137 V N 7.679 127.564 119.914 -0.048 0.000 2.485 137 V HA 0.067 4.187 4.120 0.000 0.000 0.287 137 V C 1.428 177.505 176.094 -0.028 0.000 1.022 137 V CA 0.048 62.317 62.300 -0.051 0.000 1.067 137 V CB 0.230 32.023 31.823 -0.050 0.000 0.967 137 V HN 0.693 nan 8.190 nan 0.000 0.479 138 K N 3.244 123.633 120.400 -0.019 0.000 2.335 138 K HA 0.446 4.766 4.320 0.000 0.000 0.195 138 K C 0.440 177.042 176.600 0.004 0.000 1.058 138 K CA 0.737 57.022 56.287 -0.004 0.000 0.988 138 K CB 1.052 33.554 32.500 0.004 0.000 0.880 138 K HN 0.722 nan 8.250 nan 0.000 0.513 139 A N 0.976 123.802 122.820 0.010 0.000 2.587 139 A HA 0.713 5.033 4.320 0.000 0.000 0.293 139 A C -1.905 175.700 177.584 0.036 0.000 1.087 139 A CA -0.662 51.389 52.037 0.023 0.000 0.692 139 A CB 1.608 20.628 19.000 0.033 0.000 1.291 139 A HN 0.072 nan 8.150 nan 0.000 0.407 140 L N 1.582 122.831 121.223 0.043 0.000 2.614 140 L HA 0.532 4.872 4.340 0.000 0.000 0.264 140 L C -1.997 174.916 176.870 0.073 0.000 0.940 140 L CA -0.346 54.530 54.840 0.061 0.000 0.903 140 L CB 1.875 43.941 42.059 0.011 0.000 1.306 140 L HN 0.673 nan 8.230 nan 0.000 0.410 141 N N 4.822 123.597 118.700 0.125 0.000 2.399 141 N HA 0.604 5.344 4.740 0.000 0.000 0.280 141 N C -1.303 174.305 175.510 0.164 0.000 1.008 141 N CA -0.446 52.673 53.050 0.115 0.000 0.894 141 N CB 2.892 41.444 38.487 0.108 0.000 1.273 141 N HN 0.351 nan 8.380 nan 0.000 0.486 142 V N 1.290 121.274 119.914 0.116 0.000 2.459 142 V HA 0.205 4.325 4.120 0.000 0.000 0.295 142 V C 0.272 176.427 176.094 0.102 0.000 1.029 142 V CA -0.754 61.626 62.300 0.134 0.000 0.874 142 V CB 1.999 33.867 31.823 0.076 0.000 0.985 142 V HN 0.578 nan 8.190 nan 0.000 0.438 143 E N 6.405 126.673 120.200 0.113 0.000 2.324 143 E HA 0.274 4.625 4.350 0.000 0.000 0.271 143 E C -2.477 174.161 176.600 0.063 0.000 1.028 143 E CA -1.540 54.908 56.400 0.079 0.000 0.890 143 E CB 0.920 30.667 29.700 0.077 0.000 1.004 143 E HN 0.400 nan 8.360 nan 0.000 0.431 144 P HA 0.093 nan 4.420 nan 0.000 0.276 144 P C -0.725 176.598 177.300 0.039 0.000 1.253 144 P CA 0.091 63.214 63.100 0.038 0.000 0.766 144 P CB 0.686 32.404 31.700 0.030 0.000 0.845 145 D N 1.335 121.758 120.400 0.039 0.000 3.006 145 D HA -0.158 4.482 4.640 0.000 0.000 0.208 145 D C 0.878 177.208 176.300 0.050 0.000 1.116 145 D CA 1.778 55.802 54.000 0.040 0.000 0.998 145 D CB -1.599 39.221 40.800 0.034 0.000 1.124 145 D HN 0.646 nan 8.370 nan 0.000 0.413 146 G N 1.944 110.777 108.800 0.054 0.000 2.529 146 G HA2 0.089 4.049 3.960 0.000 0.000 0.285 146 G HA3 0.089 4.049 3.960 0.000 0.000 0.285 146 G C 1.070 176.012 174.900 0.070 0.000 0.632 146 G CA 0.752 45.888 45.100 0.061 0.000 2.116 146 G HN 0.380 nan 8.290 nan 0.000 0.538 147 T N -0.650 113.948 114.554 0.073 0.000 3.953 147 T HA 0.395 4.745 4.350 0.000 0.000 0.236 147 T C 1.797 176.565 174.700 0.114 0.000 0.861 147 T CA 0.408 62.565 62.100 0.094 0.000 0.909 147 T CB -0.243 68.682 68.868 0.096 0.000 1.240 147 T HN 1.508 nan 8.240 nan 0.000 0.683 148 G N 1.815 110.668 108.800 0.087 0.000 2.417 148 G HA2 -0.356 3.604 3.960 0.000 0.000 0.233 148 G HA3 -0.356 3.604 3.960 0.000 0.000 0.233 148 G C 0.645 175.592 174.900 0.079 0.000 1.103 148 G CA -0.139 45.009 45.100 0.080 0.000 0.647 148 G HN 1.220 nan 8.290 nan 0.000 0.512 149 L N -0.024 121.251 121.223 0.088 0.000 4.001 149 L HA -0.210 4.130 4.340 0.000 0.000 0.413 149 L C 1.168 178.096 176.870 0.096 0.000 1.185 149 L CA 0.774 55.660 54.840 0.077 0.000 0.963 149 L CB -2.949 39.145 42.059 0.059 0.000 1.976 149 L HN 1.029 nan 8.230 nan 0.000 0.939 150 T N -2.998 111.632 114.554 0.127 0.000 2.926 150 T HA 0.398 4.748 4.350 0.000 0.000 0.307 150 T C 0.804 175.572 174.700 0.113 0.000 1.059 150 T CA -0.495 61.699 62.100 0.155 0.000 1.122 150 T CB 1.177 70.181 68.868 0.227 0.000 0.972 150 T HN 0.299 nan 8.240 nan 0.000 0.545 151 C N 1.140 120.506 119.300 0.109 0.000 2.574 151 C HA 0.548 5.008 4.460 0.000 0.000 0.335 151 C C 1.243 176.265 174.990 0.053 0.000 1.493 151 C CA -0.577 58.486 59.018 0.075 0.000 2.217 151 C CB 0.037 27.823 27.740 0.077 0.000 2.056 151 C HN 1.136 nan 8.230 nan 0.000 0.607 152 S N 0.188 115.910 115.700 0.036 0.000 3.436 152 S HA -0.130 4.340 4.470 0.000 0.000 0.393 152 S C 0.204 174.801 174.600 -0.006 0.000 0.914 152 S CA 0.522 58.732 58.200 0.016 0.000 1.317 152 S CB -1.375 61.836 63.200 0.018 0.000 0.920 152 S HN 0.587 nan 8.310 nan 0.000 0.564 153 L N -0.462 120.758 121.223 -0.005 0.000 2.435 153 L HA 0.683 5.023 4.340 0.000 0.000 0.195 153 L C 1.287 178.141 176.870 -0.026 0.000 1.072 153 L CA 1.053 55.881 54.840 -0.019 0.000 0.833 153 L CB -0.932 41.128 42.059 0.002 0.000 1.081 153 L HN 0.526 nan 8.230 nan 0.000 0.485 154 A N 0.577 123.390 122.820 -0.013 0.000 2.247 154 A HA 0.732 5.052 4.320 0.000 0.000 0.313 154 A C -2.170 175.406 177.584 -0.014 0.000 1.109 154 A CA -1.077 50.952 52.037 -0.013 0.000 0.890 154 A CB -0.842 18.154 19.000 -0.006 0.000 1.239 154 A HN 0.189 nan 8.150 nan 0.000 0.506 155 P HA 0.135 nan 4.420 nan 0.000 0.271 155 P C -0.619 176.677 177.300 -0.006 0.000 1.218 155 P CA -0.438 62.656 63.100 -0.011 0.000 0.780 155 P CB 0.227 31.921 31.700 -0.010 0.000 0.901 156 N N 1.372 120.069 118.700 -0.005 0.000 2.441 156 N HA -0.035 4.705 4.740 0.000 0.000 0.251 156 N C 1.440 176.950 175.510 -0.001 0.000 1.242 156 N CA -0.177 52.872 53.050 -0.001 0.000 0.898 156 N CB 0.121 38.608 38.487 -0.000 0.000 1.100 156 N HN 0.260 nan 8.380 nan 0.000 0.443 157 I N 2.505 123.076 120.570 0.001 0.000 2.361 157 I HA -0.227 3.943 4.170 0.000 0.000 0.251 157 I C 1.828 177.945 176.117 0.001 0.000 1.133 157 I CA 0.910 62.211 61.300 0.001 0.000 1.413 157 I CB -0.547 37.455 38.000 0.003 0.000 1.073 157 I HN 0.602 nan 8.210 nan 0.000 0.424 158 I N 0.917 121.488 120.570 0.001 0.000 2.151 158 I HA -0.350 3.820 4.170 0.000 0.000 0.243 158 I C 2.609 178.726 176.117 -0.001 0.000 1.080 158 I CA 1.836 63.137 61.300 0.000 0.000 1.339 158 I CB -0.352 37.649 38.000 0.001 0.000 1.039 158 I HN 0.246 nan 8.210 nan 0.000 0.409 159 S N -0.202 115.497 115.700 -0.002 0.000 2.465 159 S HA -0.243 4.227 4.470 0.000 0.000 0.241 159 S C 1.704 176.303 174.600 -0.002 0.000 1.000 159 S CA 1.026 59.225 58.200 -0.003 0.000 0.964 159 S CB -0.460 62.737 63.200 -0.004 0.000 0.763 159 S HN 0.566 nan 8.310 nan 0.000 0.512 160 Q N 0.228 120.027 119.800 -0.002 0.000 2.280 160 Q HA 0.432 4.772 4.340 0.000 0.000 0.201 160 Q C 0.031 176.030 176.000 -0.001 0.000 0.890 160 Q CA -0.163 55.639 55.803 -0.001 0.000 0.947 160 Q CB 0.206 28.944 28.738 -0.001 0.000 1.081 160 Q HN 0.568 nan 8.270 nan 0.000 0.502 161 L N 0.000 121.223 121.223 -0.000 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 161 L CB 0.000 42.059 42.059 0.000 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502