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 1np6_1_A DATA FIRST_RESID 6 DATA SEQUENCE MIPLLAFAAW SGTGKTTLLK KLIPALCARG IRPGLIKHTH HXXXXXXXXX DATA SEQUENCE XXXELRKAGA AQTIVASQQR WALMTETPDE EELDLQFLAS RMDTSKLDLI DATA SEQUENCE LVEGFKHEEI AKIVLFRDGA GHRPEELVID RHVIAVASDV PLNLDVALLD DATA SEQUENCE INDVEGLADF VVEWMQKQNG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.286 176.300 -0.023 0.000 1.140 6 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 6 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 7 I N 3.097 123.657 120.570 -0.016 0.000 2.836 7 I HA 0.499 4.673 4.170 0.008 0.000 0.285 7 I C -2.219 173.901 176.117 0.005 0.000 1.174 7 I CA -1.466 59.826 61.300 -0.013 0.000 1.405 7 I CB -0.440 37.560 38.000 -0.001 0.000 1.385 7 I HN -0.025 nan 8.210 nan 0.000 0.594 8 P HA 0.292 nan 4.420 nan 0.000 0.268 8 P C -1.024 176.387 177.300 0.185 0.000 1.204 8 P CA 0.039 63.188 63.100 0.082 0.000 0.768 8 P CB 0.603 32.307 31.700 0.008 0.000 0.842 9 L N 3.463 124.815 121.223 0.214 0.000 2.307 9 L HA 0.562 4.907 4.340 0.008 0.000 0.284 9 L C -0.358 176.626 176.870 0.189 0.000 1.023 9 L CA -0.788 54.149 54.840 0.161 0.000 0.810 9 L CB 1.324 43.420 42.059 0.061 0.000 1.231 9 L HN 0.220 nan 8.230 nan 0.000 0.423 10 L N 3.336 124.610 121.223 0.086 0.000 2.404 10 L HA 0.759 5.103 4.340 0.008 0.000 0.272 10 L C -0.263 176.595 176.870 -0.020 0.000 0.980 10 L CA -0.204 54.578 54.840 -0.096 0.000 0.836 10 L CB 1.595 43.541 42.059 -0.189 0.000 1.238 10 L HN 0.652 nan 8.230 nan 0.000 0.408 11 A N 3.965 126.730 122.820 -0.092 0.000 2.302 11 A HA 0.735 5.060 4.320 0.008 0.000 0.285 11 A C -1.131 176.400 177.584 -0.088 0.000 1.105 11 A CA -0.141 51.889 52.037 -0.011 0.000 0.816 11 A CB 0.290 19.272 19.000 -0.030 0.000 1.067 11 A HN 0.558 nan 8.150 nan 0.000 0.489 12 F N 0.185 120.111 119.950 -0.041 0.000 2.507 12 F HA 0.620 5.150 4.527 0.004 0.000 0.325 12 F C 0.425 176.198 175.800 -0.045 0.000 1.116 12 F CA -0.009 57.959 58.000 -0.054 0.000 0.930 12 F CB 2.327 41.303 39.000 -0.040 0.000 1.146 12 F HN 0.729 nan 8.300 nan 0.000 0.447 13 A N 2.630 125.466 122.820 0.027 0.000 2.393 13 A HA 0.986 5.311 4.320 0.008 0.000 0.306 13 A C -1.409 176.125 177.584 -0.084 0.000 1.050 13 A CA -0.336 51.681 52.037 -0.032 0.000 0.724 13 A CB 1.373 20.315 19.000 -0.096 0.000 1.248 13 A HN 1.164 nan 8.150 nan 0.000 0.424 14 A N 1.292 124.055 122.820 -0.095 0.000 2.612 14 A HA 0.679 5.003 4.320 0.008 0.000 0.293 14 A C -1.332 176.180 177.584 -0.120 0.000 1.075 14 A CA -0.613 51.334 52.037 -0.151 0.000 0.680 14 A CB 0.623 19.609 19.000 -0.024 0.000 1.279 14 A HN 0.879 nan 8.150 nan 0.000 0.411 15 W N 1.369 122.626 121.300 -0.073 0.000 2.158 15 W HA 0.350 5.016 4.660 0.010 0.000 0.339 15 W C 1.231 177.735 176.519 -0.026 0.000 1.294 15 W CA 0.192 57.479 57.345 -0.096 0.000 1.231 15 W CB 0.961 30.229 29.460 -0.321 0.000 1.143 15 W HN 0.855 nan 8.180 nan 0.000 0.571 16 S N 1.376 117.223 115.700 0.246 0.000 2.558 16 S HA 0.269 4.744 4.470 0.008 0.000 0.291 16 S C 1.210 175.902 174.600 0.153 0.000 1.306 16 S CA 1.320 59.613 58.200 0.155 0.000 1.056 16 S CB 0.283 63.556 63.200 0.122 0.000 0.836 16 S HN 1.106 nan 8.310 nan 0.000 0.504 17 G N 3.288 112.147 108.800 0.098 0.000 2.199 17 G HA2 -0.251 3.714 3.960 0.008 0.000 0.254 17 G HA3 -0.251 3.714 3.960 0.008 0.000 0.254 17 G C 0.794 175.734 174.900 0.067 0.000 0.982 17 G CA 0.600 45.745 45.100 0.076 0.000 0.632 17 G HN 0.838 nan 8.290 nan 0.000 0.529 18 T N 0.222 114.827 114.554 0.084 0.000 3.067 18 T HA 0.395 4.750 4.350 0.008 0.000 0.261 18 T C 1.969 176.684 174.700 0.025 0.000 1.110 18 T CA 1.792 63.924 62.100 0.053 0.000 1.113 18 T CB -0.110 68.805 68.868 0.078 0.000 0.917 18 T HN 2.060 nan 8.240 nan 0.000 0.499 19 G N 2.075 110.892 108.800 0.028 0.000 2.164 19 G HA2 -0.240 3.725 3.960 0.008 0.000 0.212 19 G HA3 -0.240 3.725 3.960 0.008 0.000 0.212 19 G C 0.683 175.587 174.900 0.006 0.000 1.031 19 G CA 0.551 45.659 45.100 0.012 0.000 0.730 19 G HN 0.488 nan 8.290 nan 0.000 0.501 20 K N -0.462 119.947 120.400 0.016 0.000 2.026 20 K HA -0.090 4.234 4.320 0.008 0.000 0.208 20 K C 2.491 179.073 176.600 -0.029 0.000 1.048 20 K CA 2.191 58.482 56.287 0.007 0.000 0.929 20 K CB -0.327 32.195 32.500 0.036 0.000 0.713 20 K HN 0.282 nan 8.250 nan 0.000 0.439 21 T N 0.406 114.950 114.554 -0.016 0.000 2.746 21 T HA -0.115 4.239 4.350 0.008 0.000 0.267 21 T C 1.756 176.431 174.700 -0.042 0.000 1.039 21 T CA 1.911 63.993 62.100 -0.029 0.000 1.142 21 T CB -0.433 68.428 68.868 -0.012 0.000 0.866 21 T HN 0.395 nan 8.240 nan 0.000 0.444 22 T N 2.268 116.804 114.554 -0.030 0.000 2.720 22 T HA -0.057 4.298 4.350 0.008 0.000 0.268 22 T C 1.906 176.577 174.700 -0.047 0.000 1.037 22 T CA 1.027 63.108 62.100 -0.031 0.000 1.144 22 T CB -0.438 68.418 68.868 -0.019 0.000 0.864 22 T HN 0.181 nan 8.240 nan 0.000 0.444 23 L N 0.693 121.881 121.223 -0.057 0.000 2.027 23 L HA 0.070 4.415 4.340 0.008 0.000 0.206 23 L C 2.202 178.987 176.870 -0.142 0.000 1.074 23 L CA 1.484 56.275 54.840 -0.081 0.000 0.745 23 L CB -0.531 41.487 42.059 -0.069 0.000 0.898 23 L HN 0.216 nan 8.230 nan 0.000 0.433 24 L N -0.388 120.723 121.223 -0.186 0.000 2.042 24 L HA -0.275 4.070 4.340 0.008 0.000 0.210 24 L C 2.626 179.410 176.870 -0.143 0.000 1.076 24 L CA 1.642 56.343 54.840 -0.232 0.000 0.749 24 L CB -0.615 41.316 42.059 -0.213 0.000 0.893 24 L HN 0.284 nan 8.230 nan 0.000 0.432 25 K N -0.098 120.245 120.400 -0.095 0.000 2.209 25 K HA -0.191 4.134 4.320 0.008 0.000 0.204 25 K C 2.085 178.651 176.600 -0.056 0.000 1.048 25 K CA 1.238 57.486 56.287 -0.065 0.000 0.940 25 K CB 0.038 32.510 32.500 -0.046 0.000 0.729 25 K HN 0.220 nan 8.250 nan 0.000 0.451 26 K N 0.305 120.669 120.400 -0.061 0.000 2.166 26 K HA -0.030 4.295 4.320 0.008 0.000 0.201 26 K C 1.826 178.397 176.600 -0.050 0.000 1.052 26 K CA 0.263 56.523 56.287 -0.046 0.000 0.969 26 K CB 0.044 32.523 32.500 -0.036 0.000 0.761 26 K HN -0.045 nan 8.250 nan 0.000 0.459 27 L N 1.224 122.397 121.223 -0.082 0.000 2.056 27 L HA -0.064 4.281 4.340 0.008 0.000 0.207 27 L C 1.696 178.531 176.870 -0.059 0.000 1.078 27 L CA 1.495 56.286 54.840 -0.082 0.000 0.749 27 L CB -0.191 41.767 42.059 -0.168 0.000 0.901 27 L HN 0.124 nan 8.230 nan 0.000 0.433 28 I N 0.085 120.613 120.570 -0.070 0.000 2.127 28 I HA -0.234 3.941 4.170 0.008 0.000 0.241 28 I C -0.396 175.707 176.117 -0.022 0.000 1.075 28 I CA 1.554 62.827 61.300 -0.045 0.000 1.334 28 I CB -1.533 36.437 38.000 -0.050 0.000 1.040 28 I HN 0.268 nan 8.210 nan 0.000 0.405 29 P HA -0.132 nan 4.420 nan 0.000 0.218 29 P C 1.347 178.646 177.300 -0.003 0.000 1.149 29 P CA 1.653 64.746 63.100 -0.011 0.000 0.817 29 P CB -0.066 31.627 31.700 -0.013 0.000 0.785 30 A N -0.568 122.251 122.820 -0.002 0.000 1.930 30 A HA -0.113 4.212 4.320 0.008 0.000 0.217 30 A C 2.218 179.813 177.584 0.019 0.000 1.175 30 A CA 1.206 53.249 52.037 0.010 0.000 0.627 30 A CB -1.528 17.480 19.000 0.013 0.000 0.815 30 A HN 0.120 nan 8.150 nan 0.000 0.443 31 L N -1.108 120.126 121.223 0.018 0.000 2.072 31 L HA -0.199 4.146 4.340 0.008 0.000 0.205 31 L C 2.711 179.595 176.870 0.022 0.000 1.079 31 L CA 1.019 55.877 54.840 0.030 0.000 0.752 31 L CB -0.654 41.426 42.059 0.035 0.000 0.906 31 L HN 0.466 nan 8.230 nan 0.000 0.436 32 C N -0.019 119.288 119.300 0.012 0.000 2.413 32 C HA -0.211 4.254 4.460 0.008 0.000 0.276 32 C C 3.109 178.105 174.990 0.010 0.000 1.236 32 C CA 0.919 59.943 59.018 0.009 0.000 1.735 32 C CB -0.999 26.742 27.740 0.002 0.000 2.031 32 C HN 0.624 nan 8.230 nan 0.000 0.474 33 A N -0.129 122.697 122.820 0.010 0.000 2.070 33 A HA -0.165 4.160 4.320 0.008 0.000 0.220 33 A C 2.032 179.625 177.584 0.014 0.000 1.159 33 A CA 1.322 53.365 52.037 0.011 0.000 0.656 33 A CB -0.415 18.591 19.000 0.010 0.000 0.800 33 A HN 0.714 nan 8.150 nan 0.000 0.453 34 R N -1.564 118.946 120.500 0.018 0.000 2.334 34 R HA 0.275 4.620 4.340 0.008 0.000 0.220 34 R C 1.183 177.493 176.300 0.017 0.000 0.917 34 R CA 0.596 56.708 56.100 0.020 0.000 1.073 34 R CB 0.044 30.361 30.300 0.028 0.000 1.056 34 R HN 0.628 nan 8.270 nan 0.000 0.506 35 G N 0.594 109.403 108.800 0.014 0.000 2.157 35 G HA2 -0.224 3.741 3.960 0.008 0.000 0.248 35 G HA3 -0.224 3.741 3.960 0.008 0.000 0.248 35 G C 0.144 175.052 174.900 0.014 0.000 0.979 35 G CA -0.328 44.779 45.100 0.012 0.000 0.650 35 G HN 0.136 nan 8.290 nan 0.000 0.529 36 I N 0.534 121.115 120.570 0.019 0.000 2.474 36 I HA 0.392 4.567 4.170 0.008 0.000 0.287 36 I C 0.792 176.920 176.117 0.018 0.000 1.048 36 I CA -0.448 60.866 61.300 0.024 0.000 1.383 36 I CB 1.046 39.069 38.000 0.038 0.000 1.412 36 I HN 0.080 nan 8.210 nan 0.000 0.531 37 R N 6.537 127.047 120.500 0.017 0.000 2.247 37 R HA 0.398 4.743 4.340 0.008 0.000 0.329 37 R C -2.501 173.807 176.300 0.014 0.000 1.014 37 R CA -1.369 54.737 56.100 0.011 0.000 0.907 37 R CB 0.701 31.006 30.300 0.008 0.000 1.146 37 R HN 0.373 nan 8.270 nan 0.000 0.499 38 P HA 0.308 nan 4.420 nan 0.000 0.292 38 P C -0.324 176.978 177.300 0.003 0.000 1.283 38 P CA -0.597 62.513 63.100 0.017 0.000 0.835 38 P CB 1.846 33.556 31.700 0.017 0.000 1.017 39 G N 1.569 110.374 108.800 0.008 0.000 2.537 39 G HA2 0.722 4.686 3.960 0.008 0.000 0.323 39 G HA3 0.722 4.686 3.960 0.008 0.000 0.323 39 G C -1.781 173.123 174.900 0.006 0.000 1.207 39 G CA -0.814 44.283 45.100 -0.005 0.000 0.976 39 G HN 0.563 nan 8.290 nan 0.000 0.487 40 L N -0.009 121.215 121.223 0.001 0.000 2.493 40 L HA 0.627 4.972 4.340 0.008 0.000 0.265 40 L C -1.261 175.631 176.870 0.036 0.000 0.954 40 L CA -0.728 54.125 54.840 0.021 0.000 0.844 40 L CB 2.009 44.072 42.059 0.007 0.000 1.302 40 L HN 0.430 nan 8.230 nan 0.000 0.405 41 I N 4.803 125.421 120.570 0.080 0.000 2.382 41 I HA 0.436 4.611 4.170 0.008 0.000 0.286 41 I C -0.681 175.590 176.117 0.257 0.000 1.002 41 I CA -0.554 60.832 61.300 0.143 0.000 1.135 41 I CB 1.686 39.753 38.000 0.112 0.000 1.288 41 I HN 0.479 nan 8.210 nan 0.000 0.448 42 K N 6.182 126.708 120.400 0.210 0.000 2.376 42 K HA 0.344 4.669 4.320 0.008 0.000 0.257 42 K C -1.048 175.564 176.600 0.021 0.000 0.939 42 K CA -0.598 55.771 56.287 0.136 0.000 0.809 42 K CB 1.513 34.038 32.500 0.042 0.000 1.121 42 K HN 0.611 nan 8.250 nan 0.000 0.425 43 H N 3.069 121.942 119.070 -0.329 0.000 2.527 43 H HA 0.257 4.817 4.556 0.006 0.000 0.321 43 H C -0.948 174.171 175.328 -0.348 0.000 1.087 43 H CA 0.217 55.889 56.048 -0.628 0.000 1.337 43 H CB 1.244 30.159 29.762 -1.411 0.000 1.440 43 H HN 0.856 nan 8.280 nan 0.000 0.490 44 T N 1.745 115.830 114.554 -0.783 0.000 2.907 44 T HA 0.389 4.744 4.350 0.008 0.000 0.290 44 T C -0.882 173.410 174.700 -0.680 0.000 1.066 44 T CA -0.964 60.861 62.100 -0.457 0.000 1.012 44 T CB 1.953 70.680 68.868 -0.235 0.000 1.184 44 T HN 0.650 nan 8.240 nan 0.000 0.522 45 H N -0.288 118.679 119.070 -0.172 0.000 2.489 45 H HA 0.677 5.238 4.556 0.009 0.000 0.343 45 H C 0.059 175.406 175.328 0.031 0.000 1.086 45 H CA 0.313 56.319 56.048 -0.070 0.000 1.198 45 H CB 0.893 30.659 29.762 0.005 0.000 1.490 45 H HN 1.139 nan 8.280 nan 0.000 0.504 60 L N 1.047 122.275 121.223 0.010 0.000 2.418 60 L HA 0.172 4.517 4.340 0.008 0.000 0.218 60 L C 2.184 179.061 176.870 0.012 0.000 1.125 60 L CA 0.626 55.472 54.840 0.011 0.000 0.835 60 L CB -0.076 41.990 42.059 0.012 0.000 0.953 60 L HN -0.004 nan 8.230 nan 0.000 0.454 61 R N -0.064 120.443 120.500 0.013 0.000 2.075 61 R HA -0.068 4.277 4.340 0.008 0.000 0.226 61 R C 2.154 178.461 176.300 0.011 0.000 1.114 61 R CA 0.705 56.813 56.100 0.013 0.000 0.972 61 R CB -0.185 30.122 30.300 0.013 0.000 0.869 61 R HN 0.215 nan 8.270 nan 0.000 0.437 62 K N 0.718 121.124 120.400 0.009 0.000 2.147 62 K HA -0.058 4.267 4.320 0.008 0.000 0.205 62 K C 1.878 178.483 176.600 0.009 0.000 1.049 62 K CA 1.146 57.438 56.287 0.008 0.000 0.936 62 K CB 0.044 32.548 32.500 0.007 0.000 0.722 62 K HN 0.107 nan 8.250 nan 0.000 0.446 63 A N -0.043 122.782 122.820 0.009 0.000 1.968 63 A HA 0.027 4.352 4.320 0.008 0.000 0.217 63 A C 1.300 178.890 177.584 0.010 0.000 1.169 63 A CA 1.607 53.650 52.037 0.009 0.000 0.638 63 A CB -0.082 18.923 19.000 0.009 0.000 0.812 63 A HN 0.443 nan 8.150 nan 0.000 0.446 64 G N -2.593 106.214 108.800 0.011 0.000 2.165 64 G HA2 0.320 4.284 3.960 0.008 0.000 0.144 64 G HA3 0.320 4.284 3.960 0.008 0.000 0.144 64 G C 0.066 174.974 174.900 0.015 0.000 1.049 64 G CA -0.034 45.073 45.100 0.012 0.000 0.741 64 G HN 1.282 nan 8.290 nan 0.000 0.493 65 A N 0.434 123.264 122.820 0.016 0.000 2.396 65 A HA 0.804 5.128 4.320 0.008 0.000 0.279 65 A C 1.564 179.162 177.584 0.024 0.000 1.165 65 A CA 1.076 53.124 52.037 0.020 0.000 0.824 65 A CB 0.750 19.762 19.000 0.021 0.000 1.100 65 A HN 1.674 nan 8.150 nan 0.000 0.516 66 A N 2.585 125.420 122.820 0.025 0.000 1.969 66 A HA 0.025 4.350 4.320 0.008 0.000 0.218 66 A C 1.007 178.614 177.584 0.039 0.000 1.169 66 A CA 1.183 53.238 52.037 0.030 0.000 0.635 66 A CB -0.065 18.952 19.000 0.029 0.000 0.810 66 A HN 0.825 nan 8.150 nan 0.000 0.445 67 Q N -0.848 118.977 119.800 0.042 0.000 2.323 67 Q HA 0.513 4.858 4.340 0.008 0.000 0.271 67 Q C -1.628 174.402 176.000 0.050 0.000 1.048 67 Q CA -0.296 55.539 55.803 0.053 0.000 0.792 67 Q CB 2.369 31.145 28.738 0.062 0.000 1.280 67 Q HN 0.171 nan 8.270 nan 0.000 0.441 68 T N 2.670 117.259 114.554 0.058 0.000 2.879 68 T HA 0.526 4.881 4.350 0.008 0.000 0.290 68 T C -0.562 174.189 174.700 0.085 0.000 0.993 68 T CA -0.418 61.716 62.100 0.057 0.000 0.975 68 T CB 0.735 69.630 68.868 0.045 0.000 0.981 68 T HN 0.376 nan 8.240 nan 0.000 0.439 69 I N 3.081 123.704 120.570 0.088 0.000 2.359 69 I HA 0.516 4.690 4.170 0.008 0.000 0.294 69 I C -0.562 175.621 176.117 0.110 0.000 0.987 69 I CA -0.864 60.518 61.300 0.137 0.000 1.225 69 I CB 1.592 39.657 38.000 0.109 0.000 1.366 69 I HN 0.254 nan 8.210 nan 0.000 0.466 70 V N 6.053 126.057 119.914 0.150 0.000 2.444 70 V HA 0.639 4.764 4.120 0.008 0.000 0.294 70 V C -0.022 176.171 176.094 0.166 0.000 1.022 70 V CA -0.529 61.839 62.300 0.114 0.000 0.850 70 V CB 1.535 33.407 31.823 0.081 0.000 0.992 70 V HN 0.803 nan 8.190 nan 0.000 0.426 71 A N 4.091 126.983 122.820 0.121 0.000 2.318 71 A HA 0.937 5.262 4.320 0.008 0.000 0.324 71 A C 0.058 177.701 177.584 0.098 0.000 1.170 71 A CA -0.228 51.896 52.037 0.144 0.000 0.810 71 A CB 1.496 20.523 19.000 0.046 0.000 1.198 71 A HN 1.041 nan 8.150 nan 0.000 0.484 72 S N 1.247 117.017 115.700 0.117 0.000 2.740 72 S HA 0.411 4.886 4.470 0.008 0.000 0.300 72 S C 0.819 175.464 174.600 0.075 0.000 1.147 72 S CA -0.245 58.000 58.200 0.075 0.000 0.871 72 S CB 1.165 64.401 63.200 0.061 0.000 1.173 72 S HN 0.729 nan 8.310 nan 0.000 0.510 73 Q N -0.131 119.700 119.800 0.051 0.000 2.061 73 Q HA -0.209 4.136 4.340 0.008 0.000 0.204 73 Q C 1.734 177.766 176.000 0.054 0.000 0.984 73 Q CA 2.068 57.898 55.803 0.045 0.000 0.846 73 Q CB -0.266 28.489 28.738 0.030 0.000 0.902 73 Q HN 0.781 nan 8.270 nan 0.000 0.421 74 Q N -0.262 119.567 119.800 0.049 0.000 2.245 74 Q HA 0.031 4.375 4.340 0.008 0.000 0.201 74 Q C -0.164 175.866 176.000 0.049 0.000 0.955 74 Q CA 0.798 56.625 55.803 0.039 0.000 0.870 74 Q CB 0.424 29.176 28.738 0.023 0.000 0.945 74 Q HN 0.275 nan 8.270 nan 0.000 0.461 75 R N -1.264 119.283 120.500 0.078 0.000 2.828 75 R HA 0.270 4.615 4.340 0.008 0.000 0.280 75 R C -1.800 174.602 176.300 0.169 0.000 1.020 75 R CA -0.902 55.240 56.100 0.071 0.000 0.855 75 R CB -0.042 30.248 30.300 -0.016 0.000 1.278 75 R HN 0.120 nan 8.270 nan 0.000 0.495 76 W N 0.429 121.727 121.300 -0.004 0.000 2.962 76 W HA 0.855 5.511 4.660 -0.007 0.000 0.341 76 W C -1.820 174.696 176.519 -0.004 0.000 1.155 76 W CA -1.044 56.299 57.345 -0.004 0.000 1.165 76 W CB 1.790 31.248 29.460 -0.004 0.000 1.435 76 W HN 0.815 nan 8.180 nan 0.000 0.546 77 A N 4.072 127.005 122.820 0.189 0.000 2.386 77 A HA 0.695 5.020 4.320 0.008 0.000 0.311 77 A C -1.849 175.848 177.584 0.189 0.000 1.068 77 A CA -0.945 51.105 52.037 0.021 0.000 0.743 77 A CB 2.034 21.040 19.000 0.011 0.000 1.258 77 A HN 0.752 nan 8.150 nan 0.000 0.429 78 L N 3.010 124.281 121.223 0.080 0.000 2.305 78 L HA 0.704 5.049 4.340 0.008 0.000 0.284 78 L C -1.261 175.649 176.870 0.066 0.000 1.013 78 L CA -0.418 54.509 54.840 0.145 0.000 0.819 78 L CB 1.033 43.204 42.059 0.187 0.000 1.227 78 L HN 0.895 nan 8.230 nan 0.000 0.417 79 M N 4.708 124.350 119.600 0.071 0.000 2.181 79 M HA 0.366 4.851 4.480 0.008 0.000 0.323 79 M C -0.517 175.816 176.300 0.055 0.000 1.004 79 M CA -0.223 55.105 55.300 0.047 0.000 0.941 79 M CB 2.062 34.683 32.600 0.034 0.000 1.579 79 M HN 0.452 nan 8.290 nan 0.000 0.427 80 T N 1.708 116.296 114.554 0.056 0.000 2.791 80 T HA 0.306 4.661 4.350 0.008 0.000 0.288 80 T C -0.613 174.119 174.700 0.053 0.000 0.999 80 T CA -0.565 61.575 62.100 0.067 0.000 0.952 80 T CB 0.970 69.896 68.868 0.098 0.000 0.938 80 T HN 0.511 nan 8.240 nan 0.000 0.444 81 E N 2.533 122.759 120.200 0.043 0.000 2.316 81 E HA 0.324 4.679 4.350 0.008 0.000 0.275 81 E C 0.182 176.803 176.600 0.034 0.000 1.029 81 E CA -0.233 56.187 56.400 0.032 0.000 0.871 81 E CB 0.548 30.264 29.700 0.025 0.000 1.022 81 E HN 0.633 nan 8.360 nan 0.000 0.418 82 T N 2.486 117.058 114.554 0.031 0.000 3.466 82 T HA 0.325 4.680 4.350 0.008 0.000 0.297 82 T C -1.799 172.915 174.700 0.023 0.000 1.640 82 T CA -1.193 60.925 62.100 0.030 0.000 1.631 82 T CB 0.820 69.712 68.868 0.040 0.000 0.928 82 T HN 0.363 nan 8.240 nan 0.000 0.688 83 P HA 0.059 nan 4.420 nan 0.000 0.223 83 P C 0.276 177.585 177.300 0.016 0.000 1.151 83 P CA 0.845 63.955 63.100 0.017 0.000 0.787 83 P CB 0.358 32.067 31.700 0.015 0.000 0.788 84 D N -0.748 119.660 120.400 0.014 0.000 2.417 84 D HA 0.098 4.742 4.640 0.008 0.000 0.207 84 D C 0.314 176.620 176.300 0.012 0.000 1.075 84 D CA 0.476 54.483 54.000 0.011 0.000 0.851 84 D CB 1.002 41.806 40.800 0.007 0.000 0.976 84 D HN 0.347 nan 8.370 nan 0.000 0.505 85 E N 0.599 120.807 120.200 0.014 0.000 2.647 85 E HA 0.060 4.415 4.350 0.008 0.000 0.320 85 E C -1.309 175.307 176.600 0.026 0.000 0.951 85 E CA -0.452 55.957 56.400 0.015 0.000 0.809 85 E CB 1.155 30.856 29.700 0.002 0.000 1.295 85 E HN -0.234 nan 8.360 nan 0.000 0.407 86 E N 2.132 122.357 120.200 0.041 0.000 2.413 86 E HA -0.016 4.338 4.350 0.008 0.000 0.263 86 E C -0.637 176.009 176.600 0.076 0.000 1.015 86 E CA 0.144 56.584 56.400 0.067 0.000 0.916 86 E CB 0.797 30.548 29.700 0.086 0.000 0.947 86 E HN 0.389 nan 8.360 nan 0.000 0.440 87 E N 3.799 124.064 120.200 0.108 0.000 2.129 87 E HA 0.081 4.436 4.350 0.008 0.000 0.283 87 E C -0.239 176.488 176.600 0.212 0.000 1.080 87 E CA 0.285 56.765 56.400 0.133 0.000 0.867 87 E CB 0.266 30.070 29.700 0.174 0.000 1.056 87 E HN 0.459 nan 8.360 nan 0.000 0.404 88 L N 3.114 124.437 121.223 0.167 0.000 2.966 88 L HA 0.253 4.598 4.340 0.008 0.000 0.262 88 L C 0.238 177.168 176.870 0.101 0.000 1.165 88 L CA -0.223 54.742 54.840 0.209 0.000 0.978 88 L CB 0.582 42.734 42.059 0.156 0.000 1.337 88 L HN 0.420 nan 8.230 nan 0.000 0.563 89 D N 1.385 121.835 120.400 0.083 0.000 2.402 89 D HA 0.083 4.728 4.640 0.008 0.000 0.235 89 D C 1.131 177.453 176.300 0.037 0.000 1.226 89 D CA 0.156 54.190 54.000 0.056 0.000 0.918 89 D CB 0.939 41.779 40.800 0.067 0.000 1.043 89 D HN 0.117 nan 8.370 nan 0.000 0.506 90 L N 2.727 123.882 121.223 -0.112 0.000 2.046 90 L HA -0.202 4.143 4.340 0.008 0.000 0.208 90 L C 2.276 179.085 176.870 -0.102 0.000 1.077 90 L CA 0.934 55.633 54.840 -0.234 0.000 0.747 90 L CB -0.124 41.726 42.059 -0.348 0.000 0.896 90 L HN 0.459 nan 8.230 nan 0.000 0.432 91 Q N -0.918 118.859 119.800 -0.037 0.000 2.170 91 Q HA -0.235 4.110 4.340 0.008 0.000 0.203 91 Q C 2.051 178.075 176.000 0.039 0.000 0.976 91 Q CA 1.629 57.429 55.803 -0.004 0.000 0.858 91 Q CB -0.408 28.337 28.738 0.012 0.000 0.907 91 Q HN 0.455 nan 8.270 nan 0.000 0.433 92 F N 1.191 121.117 119.950 -0.040 0.000 2.113 92 F HA -0.151 4.388 4.527 0.019 0.000 0.297 92 F C 1.989 177.780 175.800 -0.016 0.000 1.103 92 F CA 0.989 58.978 58.000 -0.018 0.000 1.248 92 F CB -0.298 38.697 39.000 -0.007 0.000 0.999 92 F HN -0.057 nan 8.300 nan 0.000 0.475 93 L N 0.216 121.391 121.223 -0.080 0.000 2.012 93 L HA -0.226 4.118 4.340 0.008 0.000 0.210 93 L C 2.868 179.625 176.870 -0.189 0.000 1.073 93 L CA 1.328 56.073 54.840 -0.160 0.000 0.748 93 L CB -1.309 40.743 42.059 -0.012 0.000 0.891 93 L HN 0.272 nan 8.230 nan 0.000 0.431 94 A N 0.184 122.925 122.820 -0.132 0.000 1.917 94 A HA -0.276 4.049 4.320 0.008 0.000 0.219 94 A C 2.486 179.995 177.584 -0.125 0.000 1.182 94 A CA 2.237 54.212 52.037 -0.104 0.000 0.633 94 A CB -0.876 18.082 19.000 -0.070 0.000 0.819 94 A HN 0.557 nan 8.150 nan 0.000 0.448 95 S N -0.674 114.925 115.700 -0.167 0.000 2.469 95 S HA -0.142 4.332 4.470 0.008 0.000 0.238 95 S C 1.786 176.257 174.600 -0.215 0.000 0.998 95 S CA 0.991 59.089 58.200 -0.170 0.000 0.957 95 S CB -0.369 62.742 63.200 -0.149 0.000 0.764 95 S HN 0.543 nan 8.310 nan 0.000 0.514 96 R N 0.467 120.791 120.500 -0.293 0.000 2.153 96 R HA 0.297 4.642 4.340 0.008 0.000 0.218 96 R C 0.959 177.197 176.300 -0.102 0.000 1.072 96 R CA 0.334 56.300 56.100 -0.223 0.000 0.990 96 R CB -0.723 29.426 30.300 -0.252 0.000 0.889 96 R HN 0.508 nan 8.270 nan 0.000 0.452 97 M N 1.213 120.754 119.600 -0.098 0.000 2.226 97 M HA -0.008 4.477 4.480 0.008 0.000 0.324 97 M C 0.200 176.484 176.300 -0.025 0.000 1.112 97 M CA -0.040 55.221 55.300 -0.064 0.000 1.176 97 M CB 0.384 32.946 32.600 -0.064 0.000 1.430 97 M HN -0.231 nan 8.290 nan 0.000 0.462 98 D N 0.979 121.381 120.400 0.003 0.000 2.468 98 D HA 0.043 4.688 4.640 0.008 0.000 0.218 98 D C 0.976 177.283 176.300 0.012 0.000 1.155 98 D CA 0.061 54.080 54.000 0.031 0.000 0.924 98 D CB 0.642 41.492 40.800 0.082 0.000 1.029 98 D HN 0.660 nan 8.370 nan 0.000 0.515 99 T N 0.783 115.337 114.554 0.001 0.000 3.072 99 T HA -0.141 4.213 4.350 0.008 0.000 0.266 99 T C 1.812 176.514 174.700 0.003 0.000 1.127 99 T CA 1.474 63.573 62.100 -0.002 0.000 1.107 99 T CB -0.163 68.700 68.868 -0.009 0.000 0.910 99 T HN 0.301 nan 8.240 nan 0.000 0.513 100 S N 0.709 116.414 115.700 0.009 0.000 2.442 100 S HA -0.000 4.474 4.470 0.008 0.000 0.236 100 S C 1.713 176.321 174.600 0.013 0.000 1.007 100 S CA 0.564 58.771 58.200 0.011 0.000 0.965 100 S CB -0.360 62.850 63.200 0.015 0.000 0.773 100 S HN 0.661 nan 8.310 nan 0.000 0.504 101 K N 0.491 120.901 120.400 0.016 0.000 2.372 101 K HA 0.404 4.729 4.320 0.008 0.000 0.200 101 K C -0.449 176.156 176.600 0.008 0.000 1.022 101 K CA -0.003 56.293 56.287 0.015 0.000 1.125 101 K CB 0.269 32.784 32.500 0.024 0.000 0.855 101 K HN 0.392 nan 8.250 nan 0.000 0.524 102 L N 0.240 121.466 121.223 0.005 0.000 2.388 102 L HA 0.302 4.647 4.340 0.008 0.000 0.264 102 L C 0.157 177.032 176.870 0.008 0.000 0.998 102 L CA -0.705 54.138 54.840 0.005 0.000 0.817 102 L CB 2.155 44.215 42.059 0.002 0.000 1.338 102 L HN -0.092 nan 8.230 nan 0.000 0.414 103 D N 1.208 121.617 120.400 0.014 0.000 2.355 103 D HA 0.223 4.868 4.640 0.008 0.000 0.206 103 D C -0.208 176.113 176.300 0.035 0.000 1.010 103 D CA 0.718 54.728 54.000 0.017 0.000 0.875 103 D CB 1.544 42.355 40.800 0.017 0.000 0.966 103 D HN 0.134 nan 8.370 nan 0.000 0.512 104 L N 0.275 121.527 121.223 0.049 0.000 2.556 104 L HA 0.423 4.767 4.340 0.008 0.000 0.257 104 L C -2.100 174.814 176.870 0.073 0.000 0.955 104 L CA -0.603 54.290 54.840 0.088 0.000 0.850 104 L CB 2.512 44.646 42.059 0.124 0.000 1.398 104 L HN -0.239 nan 8.230 nan 0.000 0.412 105 I N 4.786 125.409 120.570 0.089 0.000 2.410 105 I HA 0.428 4.602 4.170 0.008 0.000 0.286 105 I C -0.782 175.389 176.117 0.090 0.000 1.009 105 I CA -0.467 60.872 61.300 0.064 0.000 1.111 105 I CB 1.679 39.699 38.000 0.034 0.000 1.262 105 I HN 0.453 nan 8.210 nan 0.000 0.443 106 L N 6.573 127.848 121.223 0.086 0.000 2.379 106 L HA 0.663 5.007 4.340 0.008 0.000 0.269 106 L C -0.499 176.438 176.870 0.111 0.000 1.084 106 L CA -0.837 54.075 54.840 0.120 0.000 0.802 106 L CB 1.689 43.801 42.059 0.088 0.000 1.175 106 L HN 0.274 nan 8.230 nan 0.000 0.448 107 V N 1.269 121.272 119.914 0.148 0.000 2.841 107 V HA 0.520 4.645 4.120 0.008 0.000 0.310 107 V C -0.784 175.437 176.094 0.212 0.000 1.090 107 V CA -0.626 61.768 62.300 0.156 0.000 0.930 107 V CB 2.081 33.950 31.823 0.077 0.000 1.014 107 V HN 0.915 nan 8.190 nan 0.000 0.425 108 E N 1.989 122.349 120.200 0.266 0.000 2.372 108 E HA 0.662 5.016 4.350 0.008 0.000 0.279 108 E C 0.248 176.982 176.600 0.223 0.000 0.946 108 E CA -0.342 56.191 56.400 0.222 0.000 0.769 108 E CB 1.991 31.777 29.700 0.144 0.000 1.230 108 E HN 1.220 nan 8.360 nan 0.000 0.442 109 G N 1.087 109.978 108.800 0.152 0.000 2.175 109 G HA2 -0.236 3.728 3.960 0.008 0.000 0.244 109 G HA3 -0.236 3.728 3.960 0.008 0.000 0.244 109 G C -0.494 174.336 174.900 -0.117 0.000 0.982 109 G CA -0.022 45.101 45.100 0.039 0.000 0.641 109 G HN 0.359 nan 8.290 nan 0.000 0.527 110 F N 0.332 120.290 119.950 0.013 0.000 2.399 110 F HA 0.644 5.176 4.527 0.009 0.000 0.328 110 F C 1.559 177.333 175.800 -0.043 0.000 1.084 110 F CA -0.515 57.433 58.000 -0.087 0.000 1.053 110 F CB 1.353 40.320 39.000 -0.055 0.000 1.209 110 F HN -0.131 nan 8.300 nan 0.000 0.502 111 K N -0.260 120.220 120.400 0.134 0.000 2.078 111 K HA -0.053 4.272 4.320 0.008 0.000 0.203 111 K C 0.472 177.181 176.600 0.182 0.000 1.043 111 K CA 0.831 57.189 56.287 0.119 0.000 0.960 111 K CB -0.069 32.477 32.500 0.077 0.000 0.761 111 K HN 0.425 nan 8.250 nan 0.000 0.448 112 H N 1.801 120.901 119.070 0.050 0.000 2.672 112 H HA 0.159 4.720 4.556 0.008 0.000 0.262 112 H C -0.993 174.323 175.328 -0.019 0.000 1.577 112 H CA -0.133 55.927 56.048 0.019 0.000 1.183 112 H CB -0.542 29.229 29.762 0.015 0.000 1.546 112 H HN 0.057 nan 8.280 nan 0.000 0.502 113 E N 1.424 121.610 120.200 -0.025 0.000 1.881 113 E HA -0.018 4.337 4.350 0.008 0.000 0.264 113 E C 0.150 176.577 176.600 -0.289 0.000 1.243 113 E CA -0.024 56.309 56.400 -0.111 0.000 0.965 113 E CB 0.326 30.004 29.700 -0.037 0.000 1.055 113 E HN 0.449 nan 8.360 nan 0.000 0.412 114 E N 3.231 123.203 120.200 -0.379 0.000 2.304 114 E HA 0.088 4.443 4.350 0.008 0.000 0.212 114 E C 0.401 176.629 176.600 -0.620 0.000 1.185 114 E CA 0.060 56.058 56.400 -0.669 0.000 1.326 114 E CB -0.480 28.962 29.700 -0.431 0.000 1.283 114 E HN 0.519 nan 8.360 nan 0.000 0.440 115 I N -3.581 116.735 120.570 -0.424 0.000 3.133 115 I HA 0.693 4.867 4.170 0.008 0.000 0.311 115 I C 0.258 176.297 176.117 -0.131 0.000 1.072 115 I CA -1.679 59.500 61.300 -0.201 0.000 1.015 115 I CB 1.142 39.080 38.000 -0.104 0.000 1.233 115 I HN -0.216 nan 8.210 nan 0.000 0.473 116 A N 2.143 124.960 122.820 -0.005 0.000 2.561 116 A HA 0.251 4.576 4.320 0.008 0.000 0.234 116 A C -0.033 177.433 177.584 -0.198 0.000 1.055 116 A CA 0.382 52.390 52.037 -0.048 0.000 0.756 116 A CB 0.012 19.000 19.000 -0.020 0.000 0.986 116 A HN 0.813 nan 8.150 nan 0.000 0.505 117 K N 2.115 122.374 120.400 -0.234 0.000 2.525 117 K HA 0.599 4.924 4.320 0.008 0.000 0.254 117 K C -1.694 174.678 176.600 -0.380 0.000 0.934 117 K CA -0.536 55.577 56.287 -0.291 0.000 0.802 117 K CB 1.254 33.654 32.500 -0.167 0.000 1.295 117 K HN 0.635 nan 8.250 nan 0.000 0.433 118 I N 3.990 124.206 120.570 -0.590 0.000 2.377 118 I HA 0.294 4.468 4.170 0.008 0.000 0.293 118 I C -0.397 175.464 176.117 -0.426 0.000 0.987 118 I CA -1.217 59.731 61.300 -0.587 0.000 1.185 118 I CB 1.940 39.383 38.000 -0.930 0.000 1.341 118 I HN 0.293 nan 8.210 nan 0.000 0.455 119 V N 7.146 126.894 119.914 -0.276 0.000 2.472 119 V HA 0.395 4.519 4.120 0.008 0.000 0.290 119 V C 0.129 176.154 176.094 -0.116 0.000 1.037 119 V CA -0.599 61.584 62.300 -0.195 0.000 0.908 119 V CB 1.716 33.415 31.823 -0.206 0.000 0.985 119 V HN 0.450 nan 8.190 nan 0.000 0.454 120 L N 4.852 126.040 121.223 -0.059 0.000 2.309 120 L HA 0.608 4.953 4.340 0.008 0.000 0.282 120 L C -0.834 176.081 176.870 0.075 0.000 1.036 120 L CA -0.267 54.587 54.840 0.023 0.000 0.806 120 L CB 1.328 43.419 42.059 0.054 0.000 1.220 120 L HN 0.569 nan 8.230 nan 0.000 0.429 121 F N 2.942 122.874 119.950 -0.031 0.000 2.561 121 F HA 0.562 5.093 4.527 0.007 0.000 0.313 121 F C -0.739 175.099 175.800 0.064 0.000 1.126 121 F CA -0.539 57.479 58.000 0.031 0.000 0.918 121 F CB 1.605 40.620 39.000 0.027 0.000 1.199 121 F HN 0.338 nan 8.300 nan 0.000 0.444 122 R N 4.324 124.395 120.500 -0.715 0.000 2.502 122 R HA 0.156 4.501 4.340 0.008 0.000 0.300 122 R C -0.155 175.675 176.300 -0.783 0.000 0.984 122 R CA -0.659 55.135 56.100 -0.509 0.000 0.882 122 R CB 1.815 31.985 30.300 -0.218 0.000 1.180 122 R HN 0.772 nan 8.270 nan 0.000 0.444 123 D N 2.197 122.316 120.400 -0.468 0.000 2.144 123 D HA -0.090 4.554 4.640 0.008 0.000 0.199 123 D C 1.523 177.737 176.300 -0.144 0.000 0.984 123 D CA 1.575 55.426 54.000 -0.249 0.000 0.834 123 D CB 0.226 41.066 40.800 0.067 0.000 0.955 123 D HN 0.769 nan 8.370 nan 0.000 0.465 124 G N -0.981 107.747 108.800 -0.120 0.000 3.088 124 G HA2 0.236 4.201 3.960 0.008 0.000 0.212 124 G HA3 0.236 4.201 3.960 0.008 0.000 0.212 124 G C 1.066 175.921 174.900 -0.074 0.000 1.173 124 G CA 0.395 45.454 45.100 -0.070 0.000 0.779 124 G HN 0.308 nan 8.290 nan 0.000 0.540 125 A N -0.160 122.596 122.820 -0.107 0.000 2.276 125 A HA 0.506 4.830 4.320 0.008 0.000 0.212 125 A C 1.791 179.382 177.584 0.012 0.000 1.230 125 A CA 0.900 52.912 52.037 -0.042 0.000 0.844 125 A CB -0.437 18.540 19.000 -0.037 0.000 0.860 125 A HN 1.392 nan 8.150 nan 0.000 0.486 126 G N -1.240 107.526 108.800 -0.056 0.000 2.130 126 G HA2 -0.169 3.796 3.960 0.008 0.000 0.216 126 G HA3 -0.169 3.796 3.960 0.008 0.000 0.216 126 G C -0.263 174.389 174.900 -0.413 0.000 0.999 126 G CA 0.226 45.217 45.100 -0.183 0.000 0.686 126 G HN 0.794 nan 8.290 nan 0.000 0.515 127 H N -1.029 117.931 119.070 -0.183 0.000 2.954 127 H HA 0.614 5.175 4.556 0.008 0.000 0.361 127 H C 0.238 175.632 175.328 0.109 0.000 1.122 127 H CA -0.821 55.090 56.048 -0.229 0.000 1.217 127 H CB 1.090 30.437 29.762 -0.693 0.000 1.776 127 H HN 0.283 nan 8.280 nan 0.000 0.533 128 R N 3.186 123.809 120.500 0.205 0.000 2.582 128 R HA 0.118 4.462 4.340 0.008 0.000 0.271 128 R C -1.438 175.038 176.300 0.293 0.000 1.078 128 R CA -1.609 54.644 56.100 0.255 0.000 1.127 128 R CB 0.497 30.864 30.300 0.112 0.000 1.038 128 R HN 0.484 nan 8.270 nan 0.000 0.500 129 P HA -0.214 nan 4.420 nan 0.000 0.217 129 P C 0.001 177.246 177.300 -0.092 0.000 1.151 129 P CA 1.542 64.468 63.100 -0.290 0.000 0.849 129 P CB 0.250 31.765 31.700 -0.309 0.000 0.787 130 E N 0.105 120.307 120.200 0.003 0.000 2.338 130 E HA -0.136 4.219 4.350 0.008 0.000 0.197 130 E C 1.771 178.421 176.600 0.083 0.000 1.007 130 E CA 0.729 57.143 56.400 0.023 0.000 0.849 130 E CB -0.688 29.026 29.700 0.023 0.000 0.774 130 E HN 0.480 nan 8.360 nan 0.000 0.506 131 E N 0.374 120.675 120.200 0.168 0.000 2.358 131 E HA -0.006 4.348 4.350 0.008 0.000 0.195 131 E C 0.030 176.875 176.600 0.408 0.000 1.010 131 E CA -0.098 56.471 56.400 0.281 0.000 0.856 131 E CB 0.051 29.921 29.700 0.282 0.000 0.795 131 E HN 0.252 nan 8.360 nan 0.000 0.504 132 L N 1.700 123.098 121.223 0.291 0.000 2.525 132 L HA -0.023 4.321 4.340 0.008 0.000 0.278 132 L C -0.217 176.666 176.870 0.021 0.000 1.218 132 L CA -0.063 54.826 54.840 0.081 0.000 0.878 132 L CB 0.517 42.518 42.059 -0.096 0.000 1.127 132 L HN -0.104 nan 8.230 nan 0.000 0.492 133 V N 5.443 125.330 119.914 -0.044 0.000 2.328 133 V HA 0.305 4.430 4.120 0.008 0.000 0.278 133 V C 0.146 176.191 176.094 -0.081 0.000 1.021 133 V CA -0.416 61.863 62.300 -0.034 0.000 0.838 133 V CB 1.482 33.302 31.823 -0.005 0.000 0.999 133 V HN 0.396 nan 8.190 nan 0.000 0.447 134 I N 5.015 125.545 120.570 -0.067 0.000 2.388 134 I HA 0.327 4.502 4.170 0.008 0.000 0.281 134 I C 0.241 176.321 176.117 -0.062 0.000 1.046 134 I CA -0.648 60.605 61.300 -0.079 0.000 1.187 134 I CB 0.953 38.902 38.000 -0.084 0.000 1.351 134 I HN 0.697 nan 8.210 nan 0.000 0.472 135 D N 5.854 126.221 120.400 -0.056 0.000 2.414 135 D HA 0.155 4.799 4.640 0.008 0.000 0.259 135 D C 1.278 177.517 176.300 -0.100 0.000 1.269 135 D CA -0.521 53.444 54.000 -0.058 0.000 1.028 135 D CB 0.729 41.518 40.800 -0.019 0.000 1.093 135 D HN 0.507 nan 8.370 nan 0.000 0.545 136 R N -1.033 119.353 120.500 -0.189 0.000 2.280 136 R HA -0.052 4.293 4.340 0.008 0.000 0.207 136 R C 0.882 176.998 176.300 -0.306 0.000 1.043 136 R CA 0.717 56.663 56.100 -0.258 0.000 1.006 136 R CB -0.542 29.572 30.300 -0.309 0.000 0.885 136 R HN 0.483 nan 8.270 nan 0.000 0.467 137 H N 0.619 119.659 119.070 -0.049 0.000 2.551 137 H HA 0.184 4.746 4.556 0.009 0.000 0.266 137 H C 0.329 175.612 175.328 -0.074 0.000 0.964 137 H CA 0.008 56.025 56.048 -0.052 0.000 1.180 137 H CB 0.381 30.104 29.762 -0.065 0.000 1.408 137 H HN -0.067 nan 8.280 nan 0.000 0.563 138 V N 3.871 123.780 119.914 -0.007 0.000 2.529 138 V HA -0.066 4.058 4.120 0.008 0.000 0.292 138 V C 1.879 177.933 176.094 -0.066 0.000 1.028 138 V CA 0.392 62.649 62.300 -0.072 0.000 1.074 138 V CB 0.449 32.214 31.823 -0.097 0.000 0.958 138 V HN 0.360 nan 8.190 nan 0.000 0.481 139 I N 2.150 122.661 120.570 -0.098 0.000 3.941 139 I HA 0.721 4.896 4.170 0.008 0.000 0.321 139 I C 0.664 176.762 176.117 -0.031 0.000 1.284 139 I CA 0.369 61.655 61.300 -0.023 0.000 1.226 139 I CB 0.381 38.368 38.000 -0.022 0.000 1.045 139 I HN 0.572 nan 8.210 nan 0.000 0.420 140 A N 0.415 123.131 122.820 -0.173 0.000 2.590 140 A HA 0.680 5.004 4.320 0.008 0.000 0.294 140 A C -1.425 175.997 177.584 -0.269 0.000 1.046 140 A CA -0.440 51.422 52.037 -0.292 0.000 0.684 140 A CB 1.401 20.018 19.000 -0.639 0.000 1.279 140 A HN -0.066 nan 8.150 nan 0.000 0.415 141 V N 1.481 121.257 119.914 -0.231 0.000 2.350 141 V HA 0.641 4.766 4.120 0.008 0.000 0.285 141 V C 0.592 176.602 176.094 -0.140 0.000 1.014 141 V CA -0.083 62.115 62.300 -0.169 0.000 0.831 141 V CB 1.227 32.973 31.823 -0.128 0.000 1.000 141 V HN 1.549 nan 8.190 nan 0.000 0.433 142 A N 3.961 126.716 122.820 -0.108 0.000 2.302 142 A HA 0.740 5.065 4.320 0.008 0.000 0.295 142 A C 0.215 177.820 177.584 0.036 0.000 1.235 142 A CA 0.023 52.032 52.037 -0.046 0.000 0.876 142 A CB 0.720 19.714 19.000 -0.010 0.000 1.133 142 A HN 0.774 nan 8.150 nan 0.000 0.533 143 S N 0.452 116.185 115.700 0.056 0.000 2.595 143 S HA 0.525 5.000 4.470 0.008 0.000 0.281 143 S C -0.109 174.556 174.600 0.108 0.000 1.117 143 S CA -0.108 58.182 58.200 0.150 0.000 0.873 143 S CB 1.382 64.693 63.200 0.186 0.000 1.108 143 S HN 0.769 nan 8.310 nan 0.000 0.477 144 D N 0.946 121.421 120.400 0.126 0.000 2.369 144 D HA 0.147 4.792 4.640 0.008 0.000 0.211 144 D C 0.558 176.915 176.300 0.095 0.000 1.077 144 D CA 0.162 54.206 54.000 0.075 0.000 0.842 144 D CB -0.146 40.671 40.800 0.028 0.000 0.947 144 D HN 0.386 nan 8.370 nan 0.000 0.509 145 V N -3.993 116.013 119.914 0.153 0.000 3.078 145 V HA 0.687 4.811 4.120 0.008 0.000 0.311 145 V C -3.023 173.127 176.094 0.094 0.000 1.138 145 V CA -2.499 59.877 62.300 0.128 0.000 1.007 145 V CB 1.580 33.508 31.823 0.175 0.000 1.045 145 V HN -0.312 nan 8.190 nan 0.000 0.432 146 P HA 0.498 nan 4.420 nan 0.000 0.268 146 P C -0.951 176.350 177.300 0.002 0.000 1.205 146 P CA 0.130 63.243 63.100 0.022 0.000 0.771 146 P CB 0.444 32.154 31.700 0.017 0.000 0.858 147 L N 1.889 123.095 121.223 -0.027 0.000 2.350 147 L HA 0.492 4.836 4.340 0.008 0.000 0.260 147 L C 0.174 177.010 176.870 -0.056 0.000 1.015 147 L CA -0.979 53.821 54.840 -0.066 0.000 0.821 147 L CB 1.907 43.892 42.059 -0.125 0.000 1.370 147 L HN 0.178 nan 8.230 nan 0.000 0.416 148 N N 1.978 120.641 118.700 -0.062 0.000 2.558 148 N HA 0.599 5.344 4.740 0.008 0.000 0.233 148 N C -1.541 173.937 175.510 -0.053 0.000 1.038 148 N CA 0.013 53.035 53.050 -0.047 0.000 0.934 148 N CB 0.080 38.545 38.487 -0.037 0.000 1.175 148 N HN 0.444 nan 8.380 nan 0.000 0.512 149 L N 1.077 122.271 121.223 -0.048 0.000 2.376 149 L HA 0.470 4.814 4.340 0.008 0.000 0.258 149 L C 0.168 177.015 176.870 -0.038 0.000 1.013 149 L CA -0.845 53.963 54.840 -0.052 0.000 0.822 149 L CB 2.005 44.023 42.059 -0.068 0.000 1.388 149 L HN 0.198 nan 8.230 nan 0.000 0.413 150 D N 0.495 120.873 120.400 -0.037 0.000 2.363 150 D HA 0.150 4.795 4.640 0.008 0.000 0.214 150 D C 0.028 176.317 176.300 -0.020 0.000 1.093 150 D CA 0.506 54.490 54.000 -0.025 0.000 0.837 150 D CB 0.779 41.564 40.800 -0.025 0.000 0.948 150 D HN 0.255 nan 8.370 nan 0.000 0.507 151 V N -2.846 117.050 119.914 -0.030 0.000 3.155 151 V HA 0.850 4.975 4.120 0.008 0.000 0.313 151 V C 0.084 176.160 176.094 -0.031 0.000 1.162 151 V CA -1.568 60.719 62.300 -0.022 0.000 1.048 151 V CB 1.257 33.054 31.823 -0.044 0.000 1.092 151 V HN -0.052 nan 8.190 nan 0.000 0.447 152 A N 1.336 124.145 122.820 -0.019 0.000 2.531 152 A HA 0.531 4.855 4.320 0.008 0.000 0.236 152 A C -0.443 177.053 177.584 -0.146 0.000 1.062 152 A CA 0.198 52.203 52.037 -0.053 0.000 0.760 152 A CB -0.190 18.792 19.000 -0.031 0.000 0.995 152 A HN 1.518 nan 8.150 nan 0.000 0.501 153 L N 3.372 124.526 121.223 -0.116 0.000 2.325 153 L HA 0.692 5.037 4.340 0.008 0.000 0.281 153 L C -0.909 175.886 176.870 -0.125 0.000 1.004 153 L CA -0.087 54.685 54.840 -0.114 0.000 0.823 153 L CB 1.038 43.060 42.059 -0.062 0.000 1.236 153 L HN 0.610 nan 8.230 nan 0.000 0.415 154 L N 3.317 124.449 121.223 -0.151 0.000 2.342 154 L HA 0.491 4.835 4.340 0.008 0.000 0.271 154 L C -0.604 176.234 176.870 -0.054 0.000 1.008 154 L CA -0.965 53.796 54.840 -0.132 0.000 0.818 154 L CB 1.746 43.665 42.059 -0.233 0.000 1.296 154 L HN 0.511 nan 8.230 nan 0.000 0.427 155 D N 1.905 122.291 120.400 -0.024 0.000 2.344 155 D HA 0.062 4.707 4.640 0.008 0.000 0.253 155 D C 0.822 177.128 176.300 0.009 0.000 1.255 155 D CA 0.306 54.308 54.000 0.003 0.000 0.894 155 D CB 0.956 41.763 40.800 0.011 0.000 1.067 155 D HN 0.498 nan 8.370 nan 0.000 0.492 156 I N 3.658 124.239 120.570 0.018 0.000 2.614 156 I HA -0.196 3.979 4.170 0.008 0.000 0.258 156 I C 0.886 177.015 176.117 0.020 0.000 1.189 156 I CA 0.605 61.920 61.300 0.025 0.000 1.462 156 I CB 0.169 38.189 38.000 0.034 0.000 1.092 156 I HN 0.286 nan 8.210 nan 0.000 0.442 157 N N 0.994 119.704 118.700 0.017 0.000 2.383 157 N HA -0.032 4.713 4.740 0.008 0.000 0.192 157 N C -0.330 175.189 175.510 0.014 0.000 1.141 157 N CA 0.391 53.449 53.050 0.013 0.000 0.851 157 N CB -0.096 38.397 38.487 0.011 0.000 0.976 157 N HN 0.318 nan 8.380 nan 0.000 0.465 158 D N 0.390 120.802 120.400 0.019 0.000 2.458 158 D HA 0.152 4.797 4.640 0.008 0.000 0.258 158 D C 1.095 177.412 176.300 0.029 0.000 1.134 158 D CA -0.464 53.549 54.000 0.023 0.000 0.915 158 D CB 0.737 41.552 40.800 0.025 0.000 1.028 158 D HN -0.287 nan 8.370 nan 0.000 0.508 159 V N 3.000 122.928 119.914 0.024 0.000 2.407 159 V HA -0.157 3.967 4.120 0.008 0.000 0.248 159 V C 2.224 178.342 176.094 0.039 0.000 1.055 159 V CA 1.307 63.623 62.300 0.026 0.000 1.049 159 V CB -0.291 31.537 31.823 0.008 0.000 0.662 159 V HN 0.486 nan 8.190 nan 0.000 0.455 160 E N 0.947 121.168 120.200 0.035 0.000 2.058 160 E HA -0.178 4.177 4.350 0.008 0.000 0.194 160 E C 2.400 179.037 176.600 0.061 0.000 0.997 160 E CA 1.634 58.059 56.400 0.042 0.000 0.801 160 E CB -0.841 28.879 29.700 0.033 0.000 0.746 160 E HN 0.604 nan 8.360 nan 0.000 0.450 161 G N 1.369 110.206 108.800 0.062 0.000 2.432 161 G HA2 -0.226 3.739 3.960 0.008 0.000 0.219 161 G HA3 -0.226 3.739 3.960 0.008 0.000 0.219 161 G C 1.636 176.607 174.900 0.118 0.000 1.135 161 G CA 0.802 45.951 45.100 0.081 0.000 0.767 161 G HN 0.234 nan 8.290 nan 0.000 0.550 162 L N 1.334 122.620 121.223 0.105 0.000 2.056 162 L HA 0.214 4.558 4.340 0.008 0.000 0.207 162 L C 3.007 179.996 176.870 0.197 0.000 1.078 162 L CA 2.105 57.033 54.840 0.146 0.000 0.749 162 L CB -0.765 41.366 42.059 0.120 0.000 0.901 162 L HN 0.205 nan 8.230 nan 0.000 0.433 163 A N -0.660 122.243 122.820 0.137 0.000 1.940 163 A HA -0.242 4.082 4.320 0.008 0.000 0.219 163 A C 1.982 179.650 177.584 0.141 0.000 1.176 163 A CA 1.951 54.064 52.037 0.127 0.000 0.631 163 A CB -0.900 18.148 19.000 0.079 0.000 0.814 163 A HN 0.547 nan 8.150 nan 0.000 0.446 164 D N -1.053 119.429 120.400 0.136 0.000 2.092 164 D HA -0.158 4.487 4.640 0.008 0.000 0.193 164 D C 1.624 178.020 176.300 0.160 0.000 0.994 164 D CA 1.429 55.505 54.000 0.126 0.000 0.828 164 D CB -0.533 40.337 40.800 0.117 0.000 0.963 164 D HN 0.485 nan 8.370 nan 0.000 0.450 165 F N 1.091 121.088 119.950 0.078 0.000 2.161 165 F HA -0.212 4.320 4.527 0.008 0.000 0.300 165 F C 2.168 178.050 175.800 0.136 0.000 1.089 165 F CA 0.985 59.039 58.000 0.089 0.000 1.282 165 F CB -0.068 38.967 39.000 0.058 0.000 1.010 165 F HN -0.201 nan 8.300 nan 0.000 0.485 166 V N -0.561 119.527 119.914 0.289 0.000 2.307 166 V HA -0.282 3.843 4.120 0.008 0.000 0.245 166 V C 2.366 178.587 176.094 0.211 0.000 1.045 166 V CA 1.650 64.105 62.300 0.259 0.000 1.024 166 V CB -0.676 31.314 31.823 0.279 0.000 0.651 166 V HN 0.247 nan 8.190 nan 0.000 0.449 167 V N -0.222 119.773 119.914 0.136 0.000 2.287 167 V HA -0.293 3.831 4.120 0.008 0.000 0.248 167 V C 2.512 178.623 176.094 0.028 0.000 1.053 167 V CA 2.240 64.589 62.300 0.083 0.000 1.027 167 V CB -0.643 31.215 31.823 0.058 0.000 0.646 167 V HN 0.532 nan 8.190 nan 0.000 0.447 168 E N -1.083 119.108 120.200 -0.014 0.000 2.110 168 E HA -0.247 4.107 4.350 0.008 0.000 0.193 168 E C 1.728 178.264 176.600 -0.108 0.000 0.988 168 E CA 1.494 57.849 56.400 -0.076 0.000 0.804 168 E CB -0.355 29.283 29.700 -0.104 0.000 0.745 168 E HN 0.784 nan 8.360 nan 0.000 0.458 169 W N 0.288 121.393 121.300 -0.324 0.000 2.402 169 W HA -0.138 4.523 4.660 0.002 0.000 0.286 169 W C 1.806 178.239 176.519 -0.143 0.000 1.221 169 W CA 1.381 58.551 57.345 -0.291 0.000 1.257 169 W CB -0.128 29.119 29.460 -0.355 0.000 1.120 169 W HN 0.030 nan 8.180 nan 0.000 0.551 170 M N 0.220 119.754 119.600 -0.110 0.000 2.067 170 M HA -0.248 4.237 4.480 0.008 0.000 0.260 170 M C 1.908 178.033 176.300 -0.292 0.000 1.069 170 M CA 1.811 56.952 55.300 -0.265 0.000 1.117 170 M CB -0.643 31.948 32.600 -0.014 0.000 1.334 170 M HN -0.040 nan 8.290 nan 0.000 0.407 171 Q N -0.083 119.611 119.800 -0.177 0.000 2.518 171 Q HA -0.101 4.244 4.340 0.008 0.000 0.217 171 Q C 1.398 177.292 176.000 -0.177 0.000 0.974 171 Q CA 0.546 56.261 55.803 -0.145 0.000 0.971 171 Q CB -0.004 28.680 28.738 -0.089 0.000 0.988 171 Q HN 0.363 nan 8.270 nan 0.000 0.536 172 K N -0.353 119.883 120.400 -0.274 0.000 2.491 172 K HA 0.035 4.360 4.320 0.008 0.000 0.211 172 K C 0.839 177.245 176.600 -0.323 0.000 1.210 172 K CA 0.070 56.199 56.287 -0.264 0.000 1.003 172 K CB 0.864 33.206 32.500 -0.263 0.000 1.009 172 K HN 0.045 nan 8.250 nan 0.000 0.577 173 Q N 1.107 120.640 119.800 -0.445 0.000 2.320 173 Q HA 0.050 4.394 4.340 0.008 0.000 0.201 173 Q C 0.806 176.653 176.000 -0.255 0.000 0.910 173 Q CA 0.054 55.600 55.803 -0.428 0.000 0.946 173 Q CB 0.244 28.573 28.738 -0.680 0.000 1.062 173 Q HN 0.329 nan 8.270 nan 0.000 0.503 174 N N 1.099 119.681 118.700 -0.198 0.000 2.161 174 N HA -0.214 4.531 4.740 0.008 0.000 0.199 174 N C 1.156 176.602 175.510 -0.106 0.000 0.990 174 N CA 1.821 54.792 53.050 -0.132 0.000 0.902 174 N CB -0.656 37.769 38.487 -0.103 0.000 1.074 174 N HN 0.258 nan 8.380 nan 0.000 0.556 175 G N 0.000 108.740 108.800 -0.100 0.000 5.446 175 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 175 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 175 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925