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 1rcj_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ATELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.712 174.600 0.186 0.000 1.055 26 S CA 0.000 58.245 58.200 0.074 0.000 1.107 26 S CB 0.000 63.224 63.200 0.041 0.000 0.593 27 P HA 0.342 nan 4.420 nan 0.000 0.293 27 P C -0.965 176.316 177.300 -0.031 0.000 1.304 27 P CA -0.528 62.584 63.100 0.020 0.000 0.767 27 P CB 0.385 32.069 31.700 -0.028 0.000 1.247 28 Q N -0.201 119.480 119.800 -0.199 0.000 2.432 28 Q HA 0.057 4.397 4.340 0.001 0.000 0.264 28 Q C -1.539 174.418 176.000 -0.071 0.000 1.035 28 Q CA -1.152 54.516 55.803 -0.226 0.000 0.908 28 Q CB -0.631 27.979 28.738 -0.214 0.000 1.280 28 Q HN 0.287 nan 8.270 nan 0.000 0.455 29 P HA -0.203 nan 4.420 nan 0.000 0.216 29 P C 1.392 178.635 177.300 -0.095 0.000 1.157 29 P CA 0.974 64.060 63.100 -0.024 0.000 0.880 29 P CB 0.118 31.818 31.700 0.000 0.000 0.791 30 L N -0.316 120.844 121.223 -0.104 0.000 2.083 30 L HA -0.148 4.193 4.340 0.001 0.000 0.209 30 L C 2.056 178.785 176.870 -0.235 0.000 1.083 30 L CA 1.990 56.729 54.840 -0.168 0.000 0.752 30 L CB -1.161 40.845 42.059 -0.088 0.000 0.899 30 L HN -0.120 nan 8.230 nan 0.000 0.433 31 E N -0.684 119.420 120.200 -0.160 0.000 2.106 31 E HA -0.249 4.102 4.350 0.001 0.000 0.192 31 E C 2.112 178.616 176.600 -0.159 0.000 0.984 31 E CA 1.027 57.336 56.400 -0.151 0.000 0.806 31 E CB -0.121 29.517 29.700 -0.104 0.000 0.750 31 E HN 0.537 nan 8.360 nan 0.000 0.458 32 Q N 0.809 120.528 119.800 -0.135 0.000 2.119 32 Q HA -0.041 4.299 4.340 0.001 0.000 0.201 32 Q C 2.112 178.007 176.000 -0.174 0.000 0.972 32 Q CA 1.035 56.769 55.803 -0.117 0.000 0.847 32 Q CB -0.318 28.378 28.738 -0.070 0.000 0.903 32 Q HN 0.283 nan 8.270 nan 0.000 0.433 33 I N 0.113 120.526 120.570 -0.261 0.000 2.208 33 I HA -0.324 3.846 4.170 0.001 0.000 0.245 33 I C 2.112 177.954 176.117 -0.457 0.000 1.097 33 I CA 1.446 62.516 61.300 -0.383 0.000 1.363 33 I CB -0.213 37.429 38.000 -0.596 0.000 1.051 33 I HN 0.188 nan 8.210 nan 0.000 0.413 34 K N 0.595 120.687 120.400 -0.513 0.000 2.057 34 K HA -0.131 4.189 4.320 0.001 0.000 0.207 34 K C 2.087 178.581 176.600 -0.177 0.000 1.049 34 K CA 1.241 57.293 56.287 -0.391 0.000 0.931 34 K CB -0.221 32.081 32.500 -0.331 0.000 0.714 34 K HN 0.259 nan 8.250 nan 0.000 0.440 35 L N 0.815 121.951 121.223 -0.145 0.000 2.079 35 L HA -0.218 4.123 4.340 0.001 0.000 0.210 35 L C 2.345 179.179 176.870 -0.061 0.000 1.081 35 L CA 1.059 55.850 54.840 -0.081 0.000 0.752 35 L CB -0.349 41.668 42.059 -0.070 0.000 0.896 35 L HN 0.135 nan 8.230 nan 0.000 0.433 36 S N -0.621 115.031 115.700 -0.079 0.000 2.368 36 S HA -0.168 4.302 4.470 0.001 0.000 0.224 36 S C 1.812 176.409 174.600 -0.005 0.000 1.029 36 S CA 1.114 59.289 58.200 -0.042 0.000 0.988 36 S CB -0.149 63.020 63.200 -0.052 0.000 0.838 36 S HN 0.455 nan 8.310 nan 0.000 0.462 37 E N 0.852 121.052 120.200 -0.000 0.000 2.072 37 E HA -0.109 4.242 4.350 0.001 0.000 0.191 37 E C 2.267 178.898 176.600 0.051 0.000 0.985 37 E CA 1.086 57.527 56.400 0.068 0.000 0.801 37 E CB -0.234 29.549 29.700 0.138 0.000 0.750 37 E HN 0.420 nan 8.360 nan 0.000 0.452 38 S N 0.949 116.663 115.700 0.023 0.000 2.356 38 S HA -0.250 4.220 4.470 0.001 0.000 0.223 38 S C 2.104 176.714 174.600 0.017 0.000 1.032 38 S CA 1.849 60.061 58.200 0.021 0.000 1.005 38 S CB -0.041 63.162 63.200 0.004 0.000 0.867 38 S HN 0.135 nan 8.310 nan 0.000 0.449 39 Q N 0.474 120.279 119.800 0.008 0.000 2.123 39 Q HA 0.156 4.497 4.340 0.001 0.000 0.199 39 Q C 1.843 177.853 176.000 0.017 0.000 0.966 39 Q CA 1.494 57.302 55.803 0.008 0.000 0.845 39 Q CB -0.317 28.420 28.738 -0.001 0.000 0.907 39 Q HN 0.641 nan 8.270 nan 0.000 0.439 40 L N -0.973 120.266 121.223 0.026 0.000 2.375 40 L HA 0.160 4.501 4.340 0.001 0.000 0.215 40 L C 0.571 177.467 176.870 0.044 0.000 1.108 40 L CA 0.529 55.390 54.840 0.036 0.000 0.830 40 L CB 0.101 42.188 42.059 0.047 0.000 0.959 40 L HN 0.065 nan 8.230 nan 0.000 0.457 41 S N -0.446 115.282 115.700 0.048 0.000 3.490 41 S HA -0.143 4.328 4.470 0.001 0.000 0.301 41 S C 0.457 175.096 174.600 0.065 0.000 1.233 41 S CA 0.502 58.732 58.200 0.050 0.000 0.914 41 S CB -1.618 61.604 63.200 0.037 0.000 1.047 41 S HN 0.700 nan 8.310 nan 0.000 0.602 42 G N -0.268 108.583 108.800 0.086 0.000 2.816 42 G HA2 0.708 4.669 3.960 0.001 0.000 0.288 42 G HA3 0.708 4.669 3.960 0.001 0.000 0.288 42 G C -0.799 174.199 174.900 0.164 0.000 1.334 42 G CA -1.070 44.096 45.100 0.110 0.000 0.978 42 G HN 0.267 nan 8.290 nan 0.000 0.493 43 R N -0.772 119.852 120.500 0.206 0.000 2.349 43 R HA 0.546 4.886 4.340 0.001 0.000 0.299 43 R C -0.910 175.670 176.300 0.467 0.000 1.027 43 R CA -0.460 55.831 56.100 0.317 0.000 0.958 43 R CB 1.917 32.359 30.300 0.237 0.000 1.047 43 R HN 0.214 nan 8.270 nan 0.000 0.468 44 V N 1.597 121.810 119.914 0.499 0.000 2.555 44 V HA 0.593 4.713 4.120 0.001 0.000 0.302 44 V C 0.295 176.640 176.094 0.418 0.000 1.038 44 V CA -0.692 61.828 62.300 0.366 0.000 0.887 44 V CB 2.024 33.988 31.823 0.236 0.000 0.991 44 V HN 0.956 nan 8.190 nan 0.000 0.434 45 G N 4.049 112.763 108.800 -0.143 0.000 2.530 45 G HA2 0.732 4.693 3.960 0.001 0.000 0.316 45 G HA3 0.732 4.693 3.960 0.001 0.000 0.316 45 G C -1.121 173.714 174.900 -0.108 0.000 1.298 45 G CA -0.492 44.455 45.100 -0.255 0.000 0.948 45 G HN 0.605 nan 8.290 nan 0.000 0.486 46 M N 2.715 122.372 119.600 0.094 0.000 2.421 46 M HA 0.606 5.086 4.480 0.001 0.000 0.287 46 M C -2.092 174.255 176.300 0.078 0.000 1.183 46 M CA -0.833 54.501 55.300 0.057 0.000 0.916 46 M CB 2.270 34.913 32.600 0.072 0.000 1.701 46 M HN 0.299 nan 8.290 nan 0.000 0.470 47 I N 2.704 123.295 120.570 0.034 0.000 2.619 47 I HA 0.417 4.587 4.170 0.001 0.000 0.292 47 I C -1.167 174.960 176.117 0.017 0.000 1.100 47 I CA -0.273 61.049 61.300 0.037 0.000 1.043 47 I CB 2.288 40.312 38.000 0.040 0.000 1.239 47 I HN 0.771 nan 8.210 nan 0.000 0.420 48 E N 7.564 127.768 120.200 0.007 0.000 2.191 48 E HA 0.558 4.909 4.350 0.001 0.000 0.263 48 E C -1.679 174.903 176.600 -0.031 0.000 0.881 48 E CA -0.560 55.831 56.400 -0.016 0.000 0.757 48 E CB 2.191 31.862 29.700 -0.048 0.000 1.147 48 E HN 0.626 nan 8.360 nan 0.000 0.414 49 M N 4.471 124.058 119.600 -0.021 0.000 2.446 49 M HA 0.278 4.758 4.480 0.001 0.000 0.294 49 M C -1.397 174.890 176.300 -0.022 0.000 1.158 49 M CA -0.758 54.529 55.300 -0.022 0.000 0.899 49 M CB 2.018 34.618 32.600 0.001 0.000 1.687 49 M HN 0.507 nan 8.290 nan 0.000 0.455 50 D N 3.586 123.965 120.400 -0.035 0.000 2.417 50 D HA 0.019 4.660 4.640 0.001 0.000 0.250 50 D C 0.671 176.967 176.300 -0.007 0.000 1.166 50 D CA -0.030 53.955 54.000 -0.025 0.000 0.881 50 D CB 1.212 41.992 40.800 -0.034 0.000 1.164 50 D HN 0.744 nan 8.370 nan 0.000 0.467 51 L N 5.695 126.919 121.223 0.001 0.000 2.056 51 L HA -0.076 4.265 4.340 0.001 0.000 0.207 51 L C 2.157 179.022 176.870 -0.008 0.000 1.078 51 L CA 2.186 57.025 54.840 -0.002 0.000 0.749 51 L CB -0.617 41.434 42.059 -0.013 0.000 0.901 51 L HN 0.570 nan 8.230 nan 0.000 0.433 52 A N -1.226 121.586 122.820 -0.014 0.000 1.929 52 A HA -0.132 4.188 4.320 0.001 0.000 0.216 52 A C 2.386 179.964 177.584 -0.010 0.000 1.176 52 A CA 1.828 53.857 52.037 -0.014 0.000 0.628 52 A CB -0.720 18.270 19.000 -0.017 0.000 0.816 52 A HN 0.624 nan 8.150 nan 0.000 0.444 53 S N -3.347 112.347 115.700 -0.011 0.000 2.505 53 S HA 0.419 4.890 4.470 0.001 0.000 0.216 53 S C 1.406 176.000 174.600 -0.009 0.000 1.018 53 S CA 1.167 59.361 58.200 -0.010 0.000 0.911 53 S CB 0.251 63.443 63.200 -0.013 0.000 0.818 53 S HN 1.915 nan 8.310 nan 0.000 0.497 54 G N 1.938 110.733 108.800 -0.008 0.000 2.157 54 G HA2 -0.296 3.664 3.960 0.001 0.000 0.248 54 G HA3 -0.296 3.664 3.960 0.001 0.000 0.248 54 G C 0.076 174.969 174.900 -0.010 0.000 0.979 54 G CA 0.105 45.201 45.100 -0.005 0.000 0.650 54 G HN 0.745 nan 8.290 nan 0.000 0.529 55 R N 1.241 121.731 120.500 -0.018 0.000 2.480 55 R HA 0.300 4.641 4.340 0.001 0.000 0.303 55 R C -0.350 175.934 176.300 -0.028 0.000 0.985 55 R CA 0.758 56.844 56.100 -0.024 0.000 1.051 55 R CB -0.003 30.277 30.300 -0.033 0.000 0.935 55 R HN 0.125 nan 8.270 nan 0.000 0.410 56 T N 6.668 121.210 114.554 -0.021 0.000 2.749 56 T HA 0.153 4.504 4.350 0.001 0.000 0.295 56 T C 1.035 175.717 174.700 -0.030 0.000 0.936 56 T CA -0.496 61.593 62.100 -0.018 0.000 1.060 56 T CB 0.983 69.850 68.868 -0.003 0.000 0.904 56 T HN 0.501 nan 8.240 nan 0.000 0.500 57 L N 2.805 123.999 121.223 -0.048 0.000 2.221 57 L HA 0.235 4.575 4.340 0.001 0.000 0.202 57 L C 1.214 178.062 176.870 -0.037 0.000 1.074 57 L CA 0.920 55.721 54.840 -0.065 0.000 0.795 57 L CB 0.131 42.112 42.059 -0.129 0.000 0.960 57 L HN 0.551 nan 8.230 nan 0.000 0.458 58 T N -0.145 114.398 114.554 -0.018 0.000 2.886 58 T HA 0.791 5.142 4.350 0.001 0.000 0.292 58 T C -0.928 173.804 174.700 0.055 0.000 1.012 58 T CA -0.535 61.577 62.100 0.020 0.000 0.982 58 T CB 2.089 70.965 68.868 0.012 0.000 1.018 58 T HN 0.048 nan 8.240 nan 0.000 0.451 59 A N 2.957 125.836 122.820 0.099 0.000 2.414 59 A HA 0.666 4.987 4.320 0.001 0.000 0.286 59 A C -1.668 176.041 177.584 0.209 0.000 1.073 59 A CA -0.779 51.328 52.037 0.117 0.000 0.727 59 A CB 1.273 20.313 19.000 0.066 0.000 1.215 59 A HN 0.833 nan 8.150 nan 0.000 0.430 60 W N 4.399 125.711 121.300 0.020 0.000 2.647 60 W HA 0.431 5.092 4.660 0.001 0.000 0.328 60 W C -0.123 176.439 176.519 0.071 0.000 1.018 60 W CA -0.599 56.768 57.345 0.036 0.000 1.245 60 W CB 0.902 30.376 29.460 0.024 0.000 1.356 60 W HN 0.955 nan 8.180 nan 0.000 0.443 61 R N 2.659 122.864 120.500 -0.492 0.000 3.627 61 R HA -0.249 4.092 4.340 0.001 0.000 0.281 61 R C 1.110 177.427 176.300 0.029 0.000 1.140 61 R CA 0.899 56.834 56.100 -0.274 0.000 0.761 61 R CB -1.807 28.372 30.300 -0.201 0.000 1.181 61 R HN 0.492 nan 8.270 nan 0.000 0.472 62 A N 0.241 123.070 122.820 0.016 0.000 2.121 62 A HA -0.133 4.188 4.320 0.001 0.000 0.218 62 A C 1.287 178.918 177.584 0.080 0.000 1.154 62 A CA 1.367 53.447 52.037 0.072 0.000 0.679 62 A CB 0.086 19.118 19.000 0.055 0.000 0.795 62 A HN 0.323 nan 8.150 nan 0.000 0.458 63 D N -0.168 120.258 120.400 0.045 0.000 2.402 63 D HA 0.115 4.756 4.640 0.001 0.000 0.216 63 D C -0.081 176.237 176.300 0.030 0.000 1.128 63 D CA 0.037 54.056 54.000 0.032 0.000 0.833 63 D CB 0.305 41.104 40.800 -0.002 0.000 0.971 63 D HN 0.577 nan 8.370 nan 0.000 0.503 64 E N 0.903 121.148 120.200 0.074 0.000 2.283 64 E HA 0.346 4.696 4.350 0.001 0.000 0.271 64 E C 0.172 176.786 176.600 0.023 0.000 1.031 64 E CA -0.553 55.847 56.400 0.001 0.000 0.868 64 E CB 1.821 31.489 29.700 -0.053 0.000 1.094 64 E HN -0.126 nan 8.360 nan 0.000 0.401 65 R N 1.517 121.916 120.500 -0.169 0.000 2.441 65 R HA 0.391 4.732 4.340 0.001 0.000 0.284 65 R C -0.788 175.238 176.300 -0.457 0.000 1.070 65 R CA 0.059 56.058 56.100 -0.167 0.000 1.047 65 R CB 0.480 30.688 30.300 -0.155 0.000 1.016 65 R HN 0.320 nan 8.270 nan 0.000 0.477 66 F N 1.905 121.751 119.950 -0.173 0.000 2.591 66 F HA 0.351 4.879 4.527 0.001 0.000 0.309 66 F C -2.138 173.476 175.800 -0.311 0.000 1.098 66 F CA -2.838 55.027 58.000 -0.225 0.000 0.937 66 F CB 1.993 40.810 39.000 -0.304 0.000 1.250 66 F HN 0.301 nan 8.300 nan 0.000 0.447 67 P HA 0.210 nan 4.420 nan 0.000 0.268 67 P C 0.492 177.720 177.300 -0.121 0.000 1.204 67 P CA 0.087 63.152 63.100 -0.058 0.000 0.768 67 P CB 0.628 32.333 31.700 0.009 0.000 0.842 68 M N 1.986 121.535 119.600 -0.085 0.000 2.254 68 M HA -0.073 4.408 4.480 0.001 0.000 0.265 68 M C 0.917 177.339 176.300 0.204 0.000 1.066 68 M CA 1.301 56.615 55.300 0.024 0.000 1.123 68 M CB -0.446 32.221 32.600 0.112 0.000 1.388 68 M HN 0.450 nan 8.290 nan 0.000 0.425 69 M N -1.544 118.150 119.600 0.156 0.000 7.319 69 M HA -0.355 4.125 4.480 0.001 0.000 0.104 69 M C 1.084 177.569 176.300 0.308 0.000 0.480 69 M CA 1.188 56.602 55.300 0.190 0.000 1.311 69 M CB -1.346 31.358 32.600 0.173 0.000 0.421 69 M HN 0.022 nan 8.290 nan 0.000 0.175 70 S N -0.165 115.677 115.700 0.237 0.000 2.500 70 S HA -0.092 4.379 4.470 0.001 0.000 0.239 70 S C 1.571 176.223 174.600 0.087 0.000 0.989 70 S CA 1.546 59.857 58.200 0.184 0.000 0.951 70 S CB -0.766 62.482 63.200 0.079 0.000 0.759 70 S HN 0.793 nan 8.310 nan 0.000 0.523 71 T N 0.372 115.029 114.554 0.172 0.000 3.007 71 T HA -0.112 4.239 4.350 0.001 0.000 0.270 71 T C 1.529 176.295 174.700 0.109 0.000 1.107 71 T CA 0.826 63.006 62.100 0.133 0.000 1.118 71 T CB -0.842 68.165 68.868 0.233 0.000 0.889 71 T HN 0.578 nan 8.240 nan 0.000 0.506 72 F N 1.865 121.861 119.950 0.076 0.000 2.333 72 F HA 0.228 4.755 4.527 0.001 0.000 0.300 72 F C 1.887 177.704 175.800 0.029 0.000 1.083 72 F CA 0.339 58.369 58.000 0.049 0.000 1.395 72 F CB -0.507 38.503 39.000 0.017 0.000 1.056 72 F HN 0.039 nan 8.300 nan 0.000 0.529 73 K N 0.870 120.704 120.400 -0.945 0.000 2.209 73 K HA -0.084 4.236 4.320 0.001 0.000 0.204 73 K C 2.000 178.393 176.600 -0.346 0.000 1.048 73 K CA 1.358 57.143 56.287 -0.836 0.000 0.940 73 K CB -0.323 31.788 32.500 -0.648 0.000 0.729 73 K HN 0.299 nan 8.250 nan 0.000 0.451 74 V N 0.363 120.178 119.914 -0.165 0.000 2.323 74 V HA -0.199 3.921 4.120 0.001 0.000 0.244 74 V C 2.124 178.232 176.094 0.024 0.000 1.041 74 V CA 1.385 63.667 62.300 -0.029 0.000 1.025 74 V CB -0.235 31.611 31.823 0.039 0.000 0.656 74 V HN 0.069 nan 8.190 nan 0.000 0.451 75 V N 0.007 119.956 119.914 0.058 0.000 2.407 75 V HA -0.238 3.882 4.120 0.001 0.000 0.248 75 V C 2.413 178.552 176.094 0.076 0.000 1.055 75 V CA 1.982 64.365 62.300 0.139 0.000 1.049 75 V CB -0.618 31.325 31.823 0.200 0.000 0.662 75 V HN 0.530 nan 8.190 nan 0.000 0.455 76 L N 0.199 121.426 121.223 0.007 0.000 1.990 76 L HA -0.216 4.124 4.340 0.001 0.000 0.213 76 L C 2.317 179.120 176.870 -0.112 0.000 1.072 76 L CA 2.379 57.190 54.840 -0.048 0.000 0.755 76 L CB -1.008 40.989 42.059 -0.104 0.000 0.889 76 L HN 0.358 nan 8.230 nan 0.000 0.432 77 c N 0.182 118.721 118.600 -0.102 0.000 2.448 77 c HA 0.071 4.641 4.570 0.001 0.000 0.280 77 c C 2.715 176.833 174.090 0.046 0.000 1.398 77 c CA 0.336 56.634 56.329 -0.052 0.000 1.774 77 c CB -1.930 40.506 42.510 -0.124 0.000 1.888 77 c HN 0.791 nan 8.230 nan 0.000 0.519 78 G N 0.537 109.357 108.800 0.034 0.000 2.408 78 G HA2 -0.013 3.947 3.960 0.001 0.000 0.217 78 G HA3 -0.013 3.947 3.960 0.001 0.000 0.217 78 G C 1.854 176.639 174.900 -0.192 0.000 1.150 78 G CA 0.931 46.070 45.100 0.064 0.000 0.776 78 G HN 0.576 nan 8.290 nan 0.000 0.542 79 A N 0.138 122.612 122.820 -0.577 0.000 1.930 79 A HA 0.136 4.456 4.320 0.001 0.000 0.217 79 A C 2.577 179.882 177.584 -0.465 0.000 1.175 79 A CA 1.635 52.979 52.037 -1.156 0.000 0.627 79 A CB -0.502 17.819 19.000 -1.131 0.000 0.815 79 A HN 0.229 nan 8.150 nan 0.000 0.443 80 V N 0.127 119.902 119.914 -0.232 0.000 2.295 80 V HA -0.251 3.869 4.120 0.001 0.000 0.246 80 V C 2.545 178.623 176.094 -0.027 0.000 1.049 80 V CA 1.943 64.187 62.300 -0.093 0.000 1.024 80 V CB -0.756 31.044 31.823 -0.039 0.000 0.648 80 V HN 0.573 nan 8.190 nan 0.000 0.447 81 L N 0.063 121.297 121.223 0.018 0.000 2.083 81 L HA -0.163 4.178 4.340 0.001 0.000 0.209 81 L C 2.697 179.584 176.870 0.028 0.000 1.083 81 L CA 1.445 56.318 54.840 0.055 0.000 0.752 81 L CB -0.758 41.355 42.059 0.089 0.000 0.899 81 L HN 0.366 nan 8.230 nan 0.000 0.433 82 A N 0.147 122.967 122.820 0.001 0.000 1.902 82 A HA -0.213 4.108 4.320 0.001 0.000 0.217 82 A C 2.384 179.988 177.584 0.034 0.000 1.181 82 A CA 1.519 53.589 52.037 0.055 0.000 0.623 82 A CB -0.434 18.642 19.000 0.127 0.000 0.818 82 A HN 0.319 nan 8.150 nan 0.000 0.443 83 R N -0.777 119.718 120.500 -0.008 0.000 2.092 83 R HA -0.060 4.281 4.340 0.001 0.000 0.231 83 R C 2.011 178.323 176.300 0.019 0.000 1.119 83 R CA 1.344 57.448 56.100 0.006 0.000 0.970 83 R CB -0.465 29.827 30.300 -0.013 0.000 0.864 83 R HN 0.394 nan 8.270 nan 0.000 0.440 84 V N 1.431 121.357 119.914 0.021 0.000 2.295 84 V HA -0.244 3.877 4.120 0.001 0.000 0.246 84 V C 1.508 177.617 176.094 0.026 0.000 1.049 84 V CA 1.921 64.237 62.300 0.027 0.000 1.024 84 V CB -0.419 31.425 31.823 0.035 0.000 0.648 84 V HN 0.259 nan 8.190 nan 0.000 0.447 85 D N 0.627 121.045 120.400 0.029 0.000 2.149 85 D HA -0.121 4.519 4.640 0.001 0.000 0.198 85 D C 2.063 178.382 176.300 0.030 0.000 0.990 85 D CA 1.662 55.680 54.000 0.030 0.000 0.839 85 D CB -0.265 40.559 40.800 0.039 0.000 0.948 85 D HN 0.471 nan 8.370 nan 0.000 0.460 86 A N -0.477 122.364 122.820 0.035 0.000 2.206 86 A HA 0.355 4.676 4.320 0.001 0.000 0.211 86 A C 1.801 179.401 177.584 0.027 0.000 1.158 86 A CA 1.242 53.299 52.037 0.034 0.000 0.761 86 A CB -0.221 18.803 19.000 0.041 0.000 0.801 86 A HN 0.274 nan 8.150 nan 0.000 0.473 87 G N -0.756 108.059 108.800 0.025 0.000 2.143 87 G HA2 -0.219 3.742 3.960 0.001 0.000 0.249 87 G HA3 -0.219 3.742 3.960 0.001 0.000 0.249 87 G C 0.235 175.148 174.900 0.022 0.000 0.981 87 G CA 0.481 45.594 45.100 0.022 0.000 0.665 87 G HN 0.455 nan 8.290 nan 0.000 0.528 88 D N 0.011 120.426 120.400 0.024 0.000 2.349 88 D HA 0.336 4.976 4.640 0.001 0.000 0.214 88 D C 0.841 177.154 176.300 0.022 0.000 1.063 88 D CA 0.943 54.957 54.000 0.023 0.000 0.847 88 D CB 0.845 41.660 40.800 0.025 0.000 0.933 88 D HN 0.596 nan 8.370 nan 0.000 0.513 89 E N 0.078 120.291 120.200 0.022 0.000 2.407 89 E HA 0.324 4.674 4.350 0.001 0.000 0.279 89 E C -1.758 174.857 176.600 0.026 0.000 1.012 89 E CA -0.552 55.861 56.400 0.023 0.000 0.800 89 E CB 1.495 31.207 29.700 0.019 0.000 1.276 89 E HN -0.234 nan 8.360 nan 0.000 0.452 90 Q N 2.295 122.112 119.800 0.029 0.000 2.323 90 Q HA 0.429 4.770 4.340 0.001 0.000 0.271 90 Q C 0.306 176.330 176.000 0.039 0.000 1.048 90 Q CA -0.500 55.321 55.803 0.030 0.000 0.792 90 Q CB 2.019 30.773 28.738 0.026 0.000 1.280 90 Q HN 0.558 nan 8.270 nan 0.000 0.441 91 L N 1.278 122.531 121.223 0.050 0.000 2.275 91 L HA -0.153 4.188 4.340 0.001 0.000 0.215 91 L C 1.118 178.019 176.870 0.053 0.000 1.119 91 L CA 1.107 55.992 54.840 0.075 0.000 0.790 91 L CB 0.042 42.163 42.059 0.105 0.000 0.919 91 L HN 0.707 nan 8.230 nan 0.000 0.443 92 E N -0.293 119.928 120.200 0.035 0.000 2.285 92 E HA -0.068 4.283 4.350 0.001 0.000 0.194 92 E C 0.925 177.535 176.600 0.016 0.000 0.997 92 E CA 0.029 56.443 56.400 0.024 0.000 0.845 92 E CB -0.011 29.701 29.700 0.020 0.000 0.782 92 E HN 0.186 nan 8.360 nan 0.000 0.491 93 R N 1.813 122.324 120.500 0.019 0.000 2.480 93 R HA -0.037 4.303 4.340 0.001 0.000 0.303 93 R C -0.338 175.959 176.300 -0.004 0.000 0.985 93 R CA 0.114 56.224 56.100 0.016 0.000 1.051 93 R CB 0.266 30.580 30.300 0.023 0.000 0.935 93 R HN -0.234 nan 8.270 nan 0.000 0.410 94 K N 5.122 125.513 120.400 -0.014 0.000 2.258 94 K HA 0.231 4.552 4.320 0.001 0.000 0.284 94 K C -0.720 175.802 176.600 -0.129 0.000 1.051 94 K CA -0.173 56.057 56.287 -0.095 0.000 0.923 94 K CB 0.703 33.139 32.500 -0.107 0.000 1.046 94 K HN 0.491 nan 8.250 nan 0.000 0.474 95 I N 5.322 125.803 120.570 -0.149 0.000 2.354 95 I HA 0.208 4.379 4.170 0.001 0.000 0.292 95 I C -0.078 175.941 176.117 -0.163 0.000 0.989 95 I CA -0.833 60.433 61.300 -0.056 0.000 1.188 95 I CB 1.036 39.069 38.000 0.055 0.000 1.342 95 I HN 0.537 nan 8.210 nan 0.000 0.457 96 H N 6.710 125.826 119.070 0.078 0.000 2.488 96 H HA 0.379 4.935 4.556 0.001 0.000 0.322 96 H C -1.024 174.322 175.328 0.031 0.000 1.078 96 H CA -0.249 55.777 56.048 -0.037 0.000 1.260 96 H CB 1.418 31.145 29.762 -0.057 0.000 1.425 96 H HN 0.489 nan 8.280 nan 0.000 0.471 97 Y N 0.088 120.439 120.300 0.085 0.000 2.662 97 Y HA 0.673 5.223 4.550 0.001 0.000 0.335 97 Y C -0.250 175.679 175.900 0.049 0.000 1.066 97 Y CA -1.449 56.682 58.100 0.052 0.000 1.116 97 Y CB 1.173 39.646 38.460 0.022 0.000 1.308 97 Y HN 0.303 nan 8.280 nan 0.000 0.502 98 R N 0.110 120.728 120.500 0.197 0.000 2.828 98 R HA 0.273 4.613 4.340 0.001 0.000 0.264 98 R C 0.743 177.131 176.300 0.147 0.000 1.022 98 R CA -0.941 55.219 56.100 0.100 0.000 1.021 98 R CB 1.672 32.009 30.300 0.062 0.000 1.163 98 R HN 0.916 nan 8.270 nan 0.000 0.494 99 Q N 1.205 121.054 119.800 0.081 0.000 2.181 99 Q HA -0.248 4.092 4.340 0.001 0.000 0.205 99 Q C 1.692 177.729 176.000 0.062 0.000 0.980 99 Q CA 1.964 57.814 55.803 0.079 0.000 0.862 99 Q CB 0.210 28.971 28.738 0.039 0.000 0.905 99 Q HN 0.609 nan 8.270 nan 0.000 0.429 100 Q N -0.652 119.174 119.800 0.044 0.000 2.364 100 Q HA -0.168 4.173 4.340 0.001 0.000 0.209 100 Q C 0.508 176.518 176.000 0.017 0.000 0.977 100 Q CA 1.334 57.150 55.803 0.022 0.000 0.885 100 Q CB 0.079 28.823 28.738 0.010 0.000 0.941 100 Q HN 0.357 nan 8.270 nan 0.000 0.464 101 D N 0.896 121.324 120.400 0.046 0.000 2.347 101 D HA 0.112 4.753 4.640 0.001 0.000 0.213 101 D C 0.359 176.656 176.300 -0.004 0.000 0.985 101 D CA 0.261 54.273 54.000 0.020 0.000 0.879 101 D CB 0.214 41.053 40.800 0.066 0.000 0.919 101 D HN 0.280 nan 8.370 nan 0.000 0.526 102 L N 1.456 122.693 121.223 0.024 0.000 2.380 102 L HA 0.187 4.528 4.340 0.001 0.000 0.273 102 L C 0.589 177.459 176.870 0.000 0.000 1.138 102 L CA -0.508 54.334 54.840 0.004 0.000 0.832 102 L CB 1.121 43.198 42.059 0.030 0.000 1.124 102 L HN -0.186 nan 8.230 nan 0.000 0.454 103 V N -1.393 118.523 119.914 0.003 0.000 3.166 103 V HA 0.444 4.565 4.120 0.001 0.000 0.317 103 V C -0.273 175.848 176.094 0.046 0.000 1.136 103 V CA -1.131 61.184 62.300 0.024 0.000 1.035 103 V CB 1.698 33.545 31.823 0.039 0.000 1.110 103 V HN 0.633 nan 8.190 nan 0.000 0.450 104 D N 0.876 121.317 120.400 0.069 0.000 2.520 104 D HA 0.061 4.702 4.640 0.001 0.000 0.243 104 D C -0.454 175.956 176.300 0.183 0.000 1.160 104 D CA 1.180 55.243 54.000 0.105 0.000 0.877 104 D CB -0.642 40.219 40.800 0.101 0.000 1.150 104 D HN 0.941 nan 8.370 nan 0.000 0.494 105 Y N 2.049 122.360 120.300 0.019 0.000 2.883 105 Y HA -0.240 4.310 4.550 0.001 0.000 0.071 105 Y C -0.847 175.059 175.900 0.010 0.000 2.067 105 Y CA 0.513 58.622 58.100 0.016 0.000 1.096 105 Y CB -1.335 37.137 38.460 0.020 0.000 1.764 105 Y HN 0.331 nan 8.280 nan 0.000 0.309 106 S N 6.323 121.815 115.700 -0.347 0.000 2.300 106 S HA 0.215 4.685 4.470 0.001 0.000 0.172 106 S C -1.342 173.082 174.600 -0.293 0.000 1.484 106 S CA -0.117 57.933 58.200 -0.251 0.000 1.265 106 S CB 1.138 64.273 63.200 -0.108 0.000 1.313 106 S HN 0.553 nan 8.310 nan 0.000 0.387 107 P HA -0.094 nan 4.420 nan 0.000 0.218 107 P C 1.150 178.362 177.300 -0.146 0.000 1.148 107 P CA 1.046 63.953 63.100 -0.321 0.000 0.822 107 P CB 0.179 31.649 31.700 -0.384 0.000 0.784 108 V N 0.681 120.536 119.914 -0.099 0.000 2.521 108 V HA -0.090 4.031 4.120 0.001 0.000 0.239 108 V C 2.949 179.104 176.094 0.102 0.000 1.053 108 V CA 1.848 64.157 62.300 0.015 0.000 1.073 108 V CB -1.371 30.470 31.823 0.029 0.000 0.746 108 V HN 0.212 nan 8.190 nan 0.000 0.476 109 S N 1.959 117.693 115.700 0.057 0.000 2.419 109 S HA -0.265 4.206 4.470 0.001 0.000 0.233 109 S C 1.788 176.508 174.600 0.201 0.000 1.016 109 S CA 1.659 59.944 58.200 0.143 0.000 0.974 109 S CB -0.635 62.504 63.200 -0.102 0.000 0.786 109 S HN 0.869 nan 8.310 nan 0.000 0.492 110 E N 1.640 121.875 120.200 0.057 0.000 2.338 110 E HA -0.092 4.259 4.350 0.001 0.000 0.197 110 E C 1.568 178.162 176.600 -0.011 0.000 1.007 110 E CA 0.758 57.184 56.400 0.043 0.000 0.849 110 E CB -0.311 29.377 29.700 -0.019 0.000 0.774 110 E HN 0.551 nan 8.360 nan 0.000 0.506 111 K N -0.006 120.341 120.400 -0.089 0.000 2.444 111 K HA 0.063 4.384 4.320 0.001 0.000 0.193 111 K C 0.306 176.600 176.600 -0.511 0.000 1.024 111 K CA 0.220 56.331 56.287 -0.293 0.000 1.077 111 K CB 0.317 32.585 32.500 -0.387 0.000 0.833 111 K HN 0.282 nan 8.250 nan 0.000 0.517 112 H N 0.275 119.378 119.070 0.055 0.000 2.562 112 H HA 0.162 4.719 4.556 0.001 0.000 0.249 112 H C 1.028 176.259 175.328 -0.162 0.000 1.195 112 H CA -0.126 55.921 56.048 -0.002 0.000 0.938 112 H CB 0.338 30.135 29.762 0.058 0.000 1.891 112 H HN 0.045 nan 8.280 nan 0.000 0.595 113 L N -0.203 120.971 121.223 -0.081 0.000 2.217 113 L HA -0.036 4.304 4.340 0.001 0.000 0.211 113 L C 2.476 179.262 176.870 -0.140 0.000 1.107 113 L CA 1.089 55.820 54.840 -0.181 0.000 0.783 113 L CB -0.041 41.978 42.059 -0.068 0.000 0.919 113 L HN 0.289 nan 8.230 nan 0.000 0.442 114 A N 0.279 123.062 122.820 -0.062 0.000 1.935 114 A HA -0.133 4.187 4.320 0.001 0.000 0.214 114 A C 1.793 179.391 177.584 0.023 0.000 1.178 114 A CA 1.455 53.477 52.037 -0.024 0.000 0.640 114 A CB -0.147 18.846 19.000 -0.012 0.000 0.825 114 A HN 0.531 nan 8.150 nan 0.000 0.447 115 D N -2.111 118.323 120.400 0.057 0.000 2.441 115 D HA 0.346 4.987 4.640 0.001 0.000 0.210 115 D C 0.975 177.307 176.300 0.053 0.000 1.102 115 D CA 0.811 54.877 54.000 0.112 0.000 0.840 115 D CB -0.353 40.516 40.800 0.116 0.000 0.990 115 D HN 0.855 nan 8.370 nan 0.000 0.505 116 G N 0.474 109.218 108.800 -0.094 0.000 2.828 116 G HA2 -0.124 3.837 3.960 0.001 0.000 0.463 116 G HA3 -0.124 3.837 3.960 0.001 0.000 0.463 116 G C -0.750 174.058 174.900 -0.154 0.000 1.394 116 G CA -0.096 44.824 45.100 -0.300 0.000 0.862 116 G HN 0.251 nan 8.290 nan 0.000 0.540 117 M N 0.531 120.085 119.600 -0.077 0.000 2.501 117 M HA 0.491 4.972 4.480 0.001 0.000 0.293 117 M C 0.687 176.934 176.300 -0.088 0.000 1.192 117 M CA -0.368 54.872 55.300 -0.100 0.000 0.886 117 M CB 2.659 35.250 32.600 -0.014 0.000 1.710 117 M HN 1.116 nan 8.290 nan 0.000 0.457 118 T N -1.142 113.361 114.554 -0.086 0.000 2.828 118 T HA 0.280 4.630 4.350 0.001 0.000 0.290 118 T C 1.072 175.756 174.700 -0.027 0.000 1.019 118 T CA -0.853 61.219 62.100 -0.046 0.000 1.031 118 T CB 0.885 69.740 68.868 -0.020 0.000 1.001 118 T HN 0.412 nan 8.240 nan 0.000 0.531 119 V N 2.494 122.404 119.914 -0.006 0.000 2.332 119 V HA -0.069 4.052 4.120 0.001 0.000 0.248 119 V C 2.878 178.979 176.094 0.011 0.000 1.055 119 V CA 2.449 64.748 62.300 -0.003 0.000 1.038 119 V CB -1.548 30.285 31.823 0.018 0.000 0.651 119 V HN 1.130 nan 8.190 nan 0.000 0.450 120 G N -0.901 107.947 108.800 0.080 0.000 2.418 120 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 120 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 120 G C 1.476 176.443 174.900 0.112 0.000 1.158 120 G CA 0.787 46.011 45.100 0.206 0.000 0.771 120 G HN 0.559 nan 8.290 nan 0.000 0.545 121 E N -0.101 120.116 120.200 0.029 0.000 2.110 121 E HA -0.034 4.317 4.350 0.001 0.000 0.193 121 E C 2.562 179.097 176.600 -0.109 0.000 0.988 121 E CA 0.390 56.773 56.400 -0.028 0.000 0.804 121 E CB -0.145 29.515 29.700 -0.068 0.000 0.745 121 E HN 0.399 nan 8.360 nan 0.000 0.458 122 L N 0.092 121.241 121.223 -0.123 0.000 2.056 122 L HA -0.219 4.121 4.340 0.001 0.000 0.207 122 L C 2.614 179.312 176.870 -0.287 0.000 1.078 122 L CA 0.734 55.473 54.840 -0.168 0.000 0.749 122 L CB -0.324 41.655 42.059 -0.134 0.000 0.901 122 L HN 0.297 nan 8.230 nan 0.000 0.433 123 c N -0.453 117.897 118.600 -0.416 0.000 2.429 123 c HA -0.129 4.441 4.570 0.001 0.000 0.277 123 c C 3.138 176.604 174.090 -1.041 0.000 1.262 123 c CA 0.726 56.562 56.329 -0.822 0.000 1.733 123 c CB -0.871 40.844 42.510 -1.324 0.000 2.010 123 c HN 0.619 nan 8.230 nan 0.000 0.483 124 A N 0.269 122.578 122.820 -0.853 0.000 1.902 124 A HA 0.013 4.333 4.320 0.001 0.000 0.217 124 A C 2.336 179.736 177.584 -0.307 0.000 1.181 124 A CA 2.157 53.850 52.037 -0.572 0.000 0.623 124 A CB -0.850 18.113 19.000 -0.062 0.000 0.818 124 A HN 0.593 nan 8.150 nan 0.000 0.443 125 A N -0.276 122.405 122.820 -0.231 0.000 1.898 125 A HA 0.218 4.538 4.320 0.001 0.000 0.216 125 A C 2.499 179.989 177.584 -0.156 0.000 1.181 125 A CA 1.939 53.891 52.037 -0.142 0.000 0.620 125 A CB -0.966 17.971 19.000 -0.105 0.000 0.819 125 A HN 1.016 nan 8.150 nan 0.000 0.442 126 A N -0.158 122.524 122.820 -0.229 0.000 1.902 126 A HA -0.048 4.272 4.320 0.001 0.000 0.217 126 A C 2.138 179.594 177.584 -0.213 0.000 1.181 126 A CA 1.592 53.501 52.037 -0.214 0.000 0.623 126 A CB -0.507 18.329 19.000 -0.273 0.000 0.818 126 A HN 0.489 nan 8.150 nan 0.000 0.443 127 I N -0.432 119.971 120.570 -0.279 0.000 2.339 127 I HA -0.143 4.027 4.170 0.001 0.000 0.245 127 I C 2.763 178.823 176.117 -0.095 0.000 1.096 127 I CA 1.720 62.903 61.300 -0.195 0.000 1.408 127 I CB -0.364 37.509 38.000 -0.212 0.000 1.092 127 I HN 0.517 nan 8.210 nan 0.000 0.423 128 T N -1.907 112.593 114.554 -0.089 0.000 3.067 128 T HA 0.040 4.391 4.350 0.001 0.000 0.261 128 T C 1.468 176.170 174.700 0.003 0.000 1.110 128 T CA 0.625 62.716 62.100 -0.015 0.000 1.113 128 T CB 0.239 69.117 68.868 0.016 0.000 0.917 128 T HN 0.064 nan 8.240 nan 0.000 0.499 129 M N 0.153 119.751 119.600 -0.002 0.000 2.300 129 M HA 0.421 4.901 4.480 0.001 0.000 0.313 129 M C 0.981 177.359 176.300 0.130 0.000 0.988 129 M CA 0.029 55.363 55.300 0.058 0.000 1.012 129 M CB 0.043 32.660 32.600 0.029 0.000 1.586 129 M HN 0.346 nan 8.290 nan 0.000 0.562 130 S N 2.698 118.432 115.700 0.057 0.000 3.641 130 S HA -0.135 4.336 4.470 0.001 0.000 0.346 130 S C 0.081 174.782 174.600 0.169 0.000 1.074 130 S CA 0.450 58.695 58.200 0.076 0.000 1.026 130 S CB -1.258 61.989 63.200 0.078 0.000 0.908 130 S HN 0.634 nan 8.310 nan 0.000 0.479 131 D N 0.902 121.342 120.400 0.068 0.000 2.382 131 D HA 0.091 4.732 4.640 0.001 0.000 0.259 131 D C 1.284 177.605 176.300 0.035 0.000 1.224 131 D CA -0.106 53.905 54.000 0.019 0.000 0.894 131 D CB 0.326 41.084 40.800 -0.070 0.000 1.127 131 D HN 0.390 nan 8.370 nan 0.000 0.487 132 N N 1.982 120.741 118.700 0.098 0.000 2.270 132 N HA -0.104 4.637 4.740 0.001 0.000 0.181 132 N C 1.581 177.128 175.510 0.061 0.000 1.016 132 N CA 0.533 53.651 53.050 0.113 0.000 0.870 132 N CB 0.103 38.688 38.487 0.163 0.000 0.979 132 N HN 0.295 nan 8.380 nan 0.000 0.431 133 S N 0.969 116.662 115.700 -0.012 0.000 2.383 133 S HA 0.010 4.481 4.470 0.001 0.000 0.227 133 S C 2.128 176.651 174.600 -0.128 0.000 1.026 133 S CA 0.907 59.061 58.200 -0.077 0.000 0.981 133 S CB -0.158 62.954 63.200 -0.146 0.000 0.818 133 S HN 0.455 nan 8.310 nan 0.000 0.472 134 A N 1.794 124.530 122.820 -0.140 0.000 1.902 134 A HA 0.066 4.387 4.320 0.001 0.000 0.217 134 A C 2.365 179.895 177.584 -0.091 0.000 1.181 134 A CA 1.749 53.691 52.037 -0.158 0.000 0.623 134 A CB -1.137 17.772 19.000 -0.151 0.000 0.818 134 A HN 0.510 nan 8.150 nan 0.000 0.443 135 A N 0.145 122.942 122.820 -0.038 0.000 1.902 135 A HA -0.210 4.111 4.320 0.001 0.000 0.217 135 A C 1.936 179.607 177.584 0.144 0.000 1.181 135 A CA 1.929 53.980 52.037 0.023 0.000 0.623 135 A CB -0.636 18.410 19.000 0.077 0.000 0.818 135 A HN 0.534 nan 8.150 nan 0.000 0.443 136 N N -0.002 118.808 118.700 0.184 0.000 2.188 136 N HA -0.050 4.690 4.740 0.001 0.000 0.184 136 N C 1.622 177.280 175.510 0.248 0.000 1.018 136 N CA 1.134 54.378 53.050 0.324 0.000 0.858 136 N CB -0.475 38.175 38.487 0.271 0.000 0.989 136 N HN 0.511 nan 8.380 nan 0.000 0.426 137 L N 0.382 121.646 121.223 0.068 0.000 2.046 137 L HA -0.111 4.230 4.340 0.001 0.000 0.208 137 L C 2.126 179.031 176.870 0.059 0.000 1.077 137 L CA 0.850 55.706 54.840 0.025 0.000 0.747 137 L CB -0.416 41.584 42.059 -0.097 0.000 0.896 137 L HN 0.128 nan 8.230 nan 0.000 0.432 138 L N -0.968 120.271 121.223 0.027 0.000 2.046 138 L HA -0.230 4.111 4.340 0.001 0.000 0.208 138 L C 2.517 179.415 176.870 0.048 0.000 1.077 138 L CA 0.624 55.469 54.840 0.008 0.000 0.747 138 L CB -0.460 41.568 42.059 -0.051 0.000 0.896 138 L HN 0.238 nan 8.230 nan 0.000 0.432 139 L N 0.229 121.515 121.223 0.106 0.000 2.083 139 L HA -0.157 4.184 4.340 0.001 0.000 0.209 139 L C 2.609 179.537 176.870 0.097 0.000 1.083 139 L CA 1.956 56.829 54.840 0.056 0.000 0.752 139 L CB -0.767 41.282 42.059 -0.016 0.000 0.899 139 L HN 0.166 nan 8.230 nan 0.000 0.433 140 A N -1.261 121.731 122.820 0.285 0.000 1.933 140 A HA -0.220 4.101 4.320 0.001 0.000 0.218 140 A C 2.344 180.013 177.584 0.142 0.000 1.175 140 A CA 2.161 54.380 52.037 0.304 0.000 0.628 140 A CB -1.297 17.864 19.000 0.269 0.000 0.814 140 A HN 0.604 nan 8.150 nan 0.000 0.444 141 T N -1.640 112.968 114.554 0.089 0.000 2.929 141 T HA -0.081 4.270 4.350 0.001 0.000 0.271 141 T C 1.282 175.997 174.700 0.025 0.000 1.085 141 T CA 1.621 63.749 62.100 0.048 0.000 1.125 141 T CB -0.823 68.060 68.868 0.026 0.000 0.874 141 T HN 0.879 nan 8.240 nan 0.000 0.494 142 V N -2.434 117.485 119.914 0.008 0.000 3.444 142 V HA 0.741 4.861 4.120 0.001 0.000 0.308 142 V C 1.445 177.539 176.094 0.001 0.000 1.371 142 V CA -0.085 62.203 62.300 -0.019 0.000 1.141 142 V CB -0.826 30.951 31.823 -0.077 0.000 1.037 142 V HN 0.749 nan 8.190 nan 0.000 0.433 143 G N -1.072 107.744 108.800 0.028 0.000 2.134 143 G HA2 0.235 4.195 3.960 0.001 0.000 0.209 143 G HA3 0.235 4.195 3.960 0.001 0.000 0.209 143 G C 1.094 175.998 174.900 0.007 0.000 0.993 143 G CA 0.065 45.186 45.100 0.035 0.000 0.669 143 G HN 2.278 nan 8.290 nan 0.000 0.519 144 G N -0.782 107.994 108.800 -0.041 0.000 2.750 144 G HA2 0.043 4.003 3.960 0.001 0.000 0.228 144 G HA3 0.043 4.003 3.960 0.001 0.000 0.228 144 G C -0.759 173.911 174.900 -0.384 0.000 1.367 144 G CA 0.309 45.232 45.100 -0.295 0.000 0.871 144 G HN 0.616 nan 8.290 nan 0.000 0.560 145 P HA -0.072 nan 4.420 nan 0.000 0.216 145 P C 2.290 179.469 177.300 -0.202 0.000 1.153 145 P CA 3.210 66.055 63.100 -0.424 0.000 0.858 145 P CB -0.159 31.247 31.700 -0.491 0.000 0.789 146 A N -0.387 122.350 122.820 -0.137 0.000 1.902 146 A HA -0.077 4.244 4.320 0.001 0.000 0.217 146 A C 2.489 180.057 177.584 -0.026 0.000 1.181 146 A CA 2.046 54.047 52.037 -0.059 0.000 0.623 146 A CB -1.846 17.140 19.000 -0.024 0.000 0.818 146 A HN 0.283 nan 8.150 nan 0.000 0.443 147 G N -0.375 108.409 108.800 -0.027 0.000 2.418 147 G HA2 -0.116 3.844 3.960 0.001 0.000 0.217 147 G HA3 -0.116 3.844 3.960 0.001 0.000 0.217 147 G C 1.469 176.397 174.900 0.047 0.000 1.158 147 G CA 1.166 46.274 45.100 0.013 0.000 0.771 147 G HN 0.452 nan 8.290 nan 0.000 0.545 148 L N 0.958 122.187 121.223 0.009 0.000 2.093 148 L HA 0.046 4.386 4.340 0.001 0.000 0.208 148 L C 2.883 179.832 176.870 0.133 0.000 1.085 148 L CA 2.289 57.176 54.840 0.078 0.000 0.755 148 L CB -0.852 41.223 42.059 0.027 0.000 0.904 148 L HN 0.163 nan 8.230 nan 0.000 0.435 149 T N -0.283 114.299 114.554 0.046 0.000 2.788 149 T HA -0.128 4.223 4.350 0.001 0.000 0.268 149 T C 1.897 176.627 174.700 0.050 0.000 1.044 149 T CA 1.214 63.335 62.100 0.035 0.000 1.139 149 T CB -0.430 68.431 68.868 -0.011 0.000 0.867 149 T HN 0.504 nan 8.240 nan 0.000 0.454 150 A N 1.043 123.899 122.820 0.060 0.000 1.930 150 A HA -0.004 4.317 4.320 0.001 0.000 0.217 150 A C 1.986 179.622 177.584 0.086 0.000 1.175 150 A CA 1.210 53.281 52.037 0.057 0.000 0.627 150 A CB -0.914 18.121 19.000 0.058 0.000 0.815 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 F N 0.611 120.562 119.950 0.003 0.000 2.134 151 F HA -0.142 4.385 4.527 0.001 0.000 0.299 151 F C 1.816 177.625 175.800 0.015 0.000 1.097 151 F CA 1.679 59.687 58.000 0.012 0.000 1.264 151 F CB -0.343 38.667 39.000 0.018 0.000 1.001 151 F HN 0.142 nan 8.300 nan 0.000 0.479 152 L N 0.075 121.273 121.223 -0.042 0.000 2.046 152 L HA -0.226 4.115 4.340 0.001 0.000 0.208 152 L C 2.730 179.504 176.870 -0.160 0.000 1.077 152 L CA 1.128 55.887 54.840 -0.136 0.000 0.747 152 L CB -0.633 41.436 42.059 0.016 0.000 0.896 152 L HN 0.021 nan 8.230 nan 0.000 0.432 153 R N 0.012 120.458 120.500 -0.089 0.000 2.096 153 R HA -0.160 4.181 4.340 0.001 0.000 0.235 153 R C 2.128 178.363 176.300 -0.109 0.000 1.127 153 R CA 1.218 57.273 56.100 -0.075 0.000 0.968 153 R CB -0.650 29.627 30.300 -0.037 0.000 0.861 153 R HN 0.545 nan 8.270 nan 0.000 0.440 154 Q N 0.443 120.155 119.800 -0.147 0.000 2.224 154 Q HA -0.046 4.295 4.340 0.001 0.000 0.203 154 Q C 1.815 177.689 176.000 -0.209 0.000 0.970 154 Q CA 1.123 56.836 55.803 -0.151 0.000 0.865 154 Q CB -0.047 28.617 28.738 -0.123 0.000 0.922 154 Q HN 0.495 nan 8.270 nan 0.000 0.445 155 I N -4.765 115.612 120.570 -0.322 0.000 3.861 155 I HA 0.413 4.583 4.170 0.001 0.000 0.329 155 I C 0.818 176.843 176.117 -0.154 0.000 1.321 155 I CA 0.449 61.588 61.300 -0.268 0.000 1.126 155 I CB 0.189 37.955 38.000 -0.391 0.000 1.018 155 I HN 0.146 nan 8.210 nan 0.000 0.407 156 G N 1.554 110.280 108.800 -0.122 0.000 2.157 156 G HA2 -0.266 3.694 3.960 0.001 0.000 0.239 156 G HA3 -0.266 3.694 3.960 0.001 0.000 0.239 156 G C -0.216 174.649 174.900 -0.058 0.000 0.982 156 G CA 0.235 45.290 45.100 -0.074 0.000 0.650 156 G HN 0.564 nan 8.290 nan 0.000 0.527 157 D N 0.631 120.990 120.400 -0.068 0.000 2.396 157 D HA 0.376 5.017 4.640 0.001 0.000 0.225 157 D C 0.800 177.080 176.300 -0.032 0.000 1.121 157 D CA -0.617 53.360 54.000 -0.038 0.000 0.853 157 D CB 0.117 40.899 40.800 -0.029 0.000 1.043 157 D HN 0.095 nan 8.370 nan 0.000 0.500 158 N N 2.821 121.507 118.700 -0.023 0.000 2.235 158 N HA 0.041 4.781 4.740 0.001 0.000 0.209 158 N C 0.921 176.423 175.510 -0.015 0.000 1.122 158 N CA 0.063 53.100 53.050 -0.021 0.000 0.845 158 N CB 1.401 39.876 38.487 -0.020 0.000 1.004 158 N HN 0.266 nan 8.380 nan 0.000 0.499 159 V N -0.365 119.544 119.914 -0.009 0.000 2.948 159 V HA 0.065 4.185 4.120 0.001 0.000 0.234 159 V C 0.775 176.866 176.094 -0.006 0.000 1.205 159 V CA 0.610 62.906 62.300 -0.007 0.000 1.234 159 V CB -0.145 31.679 31.823 0.002 0.000 1.020 159 V HN 0.049 nan 8.190 nan 0.000 0.491 160 T N 4.310 118.867 114.554 0.006 0.000 2.934 160 T HA 0.309 4.660 4.350 0.001 0.000 0.306 160 T C -0.029 174.671 174.700 0.000 0.000 1.042 160 T CA 0.357 62.464 62.100 0.011 0.000 1.145 160 T CB -0.046 68.846 68.868 0.040 0.000 0.982 160 T HN 0.625 nan 8.240 nan 0.000 0.544 161 R N 1.670 122.161 120.500 -0.015 0.000 2.584 161 R HA 0.700 5.041 4.340 0.001 0.000 0.276 161 R C -1.950 174.311 176.300 -0.065 0.000 1.046 161 R CA -1.115 54.965 56.100 -0.034 0.000 0.906 161 R CB 0.994 31.269 30.300 -0.042 0.000 1.215 161 R HN 0.413 nan 8.270 nan 0.000 0.449 162 L N 1.887 123.054 121.223 -0.093 0.000 2.329 162 L HA 0.466 4.806 4.340 0.001 0.000 0.279 162 L C -0.798 175.956 176.870 -0.194 0.000 1.014 162 L CA 0.214 54.944 54.840 -0.185 0.000 0.814 162 L CB 2.024 43.937 42.059 -0.245 0.000 1.257 162 L HN 0.882 nan 8.230 nan 0.000 0.424 163 D N 1.771 122.043 120.400 -0.214 0.000 2.415 163 D HA 0.248 4.889 4.640 0.001 0.000 0.269 163 D C -0.056 176.128 176.300 -0.194 0.000 1.099 163 D CA 0.046 53.944 54.000 -0.169 0.000 0.865 163 D CB 0.578 41.316 40.800 -0.103 0.000 1.359 163 D HN 0.362 nan 8.370 nan 0.000 0.506 164 R N -0.555 119.800 120.500 -0.241 0.000 2.939 164 R HA 0.532 4.873 4.340 0.001 0.000 0.254 164 R C -1.105 175.002 176.300 -0.322 0.000 1.123 164 R CA -0.913 55.084 56.100 -0.172 0.000 1.020 164 R CB 1.282 31.553 30.300 -0.048 0.000 1.206 164 R HN -0.072 nan 8.270 nan 0.000 0.491 165 W N -0.367 120.863 121.300 -0.116 0.000 2.141 165 W HA 0.337 4.997 4.660 0.001 0.000 0.354 165 W C 1.433 177.896 176.519 -0.093 0.000 1.297 165 W CA -0.022 57.262 57.345 -0.102 0.000 1.380 165 W CB 0.231 29.666 29.460 -0.041 0.000 1.168 165 W HN 0.773 nan 8.180 nan 0.000 0.639 166 A N 0.378 123.336 122.820 0.229 0.000 1.954 166 A HA -0.302 4.019 4.320 0.001 0.000 0.222 166 A C 1.737 179.420 177.584 0.166 0.000 1.199 166 A CA 2.977 55.146 52.037 0.220 0.000 0.657 166 A CB -1.629 17.548 19.000 0.295 0.000 0.823 166 A HN 0.701 nan 8.150 nan 0.000 0.463 167 T N -4.216 110.426 114.554 0.146 0.000 3.163 167 T HA 0.411 4.761 4.350 0.001 0.000 0.252 167 T C 0.637 175.383 174.700 0.078 0.000 1.056 167 T CA 0.829 62.994 62.100 0.107 0.000 0.947 167 T CB 0.366 69.291 68.868 0.096 0.000 1.016 167 T HN 0.419 nan 8.240 nan 0.000 0.554 168 E N 0.654 120.897 120.200 0.072 0.000 2.571 168 E HA 0.259 4.609 4.350 0.001 0.000 0.222 168 E C 1.403 178.011 176.600 0.014 0.000 0.904 168 E CA -0.065 56.363 56.400 0.047 0.000 1.157 168 E CB 0.081 29.818 29.700 0.062 0.000 1.158 168 E HN 0.512 nan 8.360 nan 0.000 0.540 169 L N 0.214 121.429 121.223 -0.013 0.000 2.551 169 L HA 0.146 4.486 4.340 0.001 0.000 0.228 169 L C 0.890 177.746 176.870 -0.023 0.000 1.153 169 L CA 0.874 55.676 54.840 -0.063 0.000 0.851 169 L CB -0.634 41.312 42.059 -0.188 0.000 0.959 169 L HN -0.001 nan 8.230 nan 0.000 0.451 170 N N -0.223 118.486 118.700 0.015 0.000 2.273 170 N HA -0.051 4.690 4.740 0.001 0.000 0.231 170 N C 1.185 176.709 175.510 0.023 0.000 1.134 170 N CA 0.213 53.281 53.050 0.030 0.000 0.856 170 N CB -0.175 38.345 38.487 0.055 0.000 1.068 170 N HN 0.644 nan 8.380 nan 0.000 0.510 171 E N 1.256 121.463 120.200 0.012 0.000 2.204 171 E HA -0.070 4.280 4.350 0.001 0.000 0.195 171 E C 0.290 176.894 176.600 0.007 0.000 0.990 171 E CA 1.030 57.436 56.400 0.010 0.000 0.821 171 E CB -0.219 29.483 29.700 0.005 0.000 0.750 171 E HN 0.375 nan 8.360 nan 0.000 0.477 172 A N 0.196 123.017 122.820 0.002 0.000 2.687 172 A HA -0.197 4.124 4.320 0.001 0.000 0.299 172 A C 0.112 177.690 177.584 -0.010 0.000 1.497 172 A CA 0.628 52.663 52.037 -0.002 0.000 0.751 172 A CB -2.456 16.555 19.000 0.018 0.000 1.048 172 A HN 0.345 nan 8.150 nan 0.000 0.464 173 L N -0.305 120.909 121.223 -0.016 0.000 2.456 173 L HA 0.294 4.635 4.340 0.001 0.000 0.272 173 L C -1.716 175.136 176.870 -0.030 0.000 1.189 173 L CA -1.732 53.097 54.840 -0.018 0.000 0.846 173 L CB 0.196 42.245 42.059 -0.018 0.000 1.111 173 L HN 0.179 nan 8.230 nan 0.000 0.475 174 P HA 0.084 nan 4.420 nan 0.000 0.268 174 P C 0.696 177.969 177.300 -0.045 0.000 1.205 174 P CA 0.458 63.533 63.100 -0.041 0.000 0.771 174 P CB 0.912 32.593 31.700 -0.031 0.000 0.858 175 G N 1.608 110.371 108.800 -0.061 0.000 2.189 175 G HA2 -0.236 3.724 3.960 0.001 0.000 0.267 175 G HA3 -0.236 3.724 3.960 0.001 0.000 0.267 175 G C 0.133 175.001 174.900 -0.055 0.000 0.975 175 G CA 0.060 45.125 45.100 -0.058 0.000 0.644 175 G HN 0.629 nan 8.290 nan 0.000 0.537 176 D N 0.506 120.873 120.400 -0.055 0.000 2.313 176 D HA 0.660 5.300 4.640 0.001 0.000 0.239 176 D C 1.246 177.509 176.300 -0.061 0.000 1.142 176 D CA 0.354 54.324 54.000 -0.050 0.000 0.847 176 D CB 0.884 41.659 40.800 -0.041 0.000 1.082 176 D HN 0.342 nan 8.370 nan 0.000 0.480 177 A N 4.970 127.755 122.820 -0.058 0.000 2.208 177 A HA 0.027 4.348 4.320 0.001 0.000 0.209 177 A C 1.183 178.730 177.584 -0.061 0.000 1.161 177 A CA 0.155 52.154 52.037 -0.063 0.000 0.782 177 A CB -0.003 18.964 19.000 -0.055 0.000 0.816 177 A HN 0.519 nan 8.150 nan 0.000 0.477 178 R N 1.163 121.629 120.500 -0.057 0.000 2.623 178 R HA 0.147 4.487 4.340 0.001 0.000 0.271 178 R C -0.479 175.776 176.300 -0.075 0.000 1.043 178 R CA 0.337 56.398 56.100 -0.064 0.000 1.083 178 R CB 0.058 30.323 30.300 -0.057 0.000 0.974 178 R HN 0.355 nan 8.270 nan 0.000 0.436 179 D N 0.424 120.768 120.400 -0.093 0.000 2.723 179 D HA -0.156 4.485 4.640 0.001 0.000 0.236 179 D C -0.247 176.005 176.300 -0.081 0.000 1.138 179 D CA 1.684 55.619 54.000 -0.108 0.000 0.676 179 D CB -1.060 39.665 40.800 -0.125 0.000 1.069 179 D HN 0.735 nan 8.370 nan 0.000 0.430 180 T N -3.800 110.710 114.554 -0.073 0.000 2.930 180 T HA 0.736 5.087 4.350 0.001 0.000 0.290 180 T C 0.086 174.748 174.700 -0.063 0.000 1.052 180 T CA -0.518 61.534 62.100 -0.081 0.000 1.017 180 T CB 3.423 72.241 68.868 -0.083 0.000 1.137 180 T HN 0.047 nan 8.240 nan 0.000 0.511 181 T N -0.089 114.414 114.554 -0.084 0.000 2.696 181 T HA 0.775 5.125 4.350 0.001 0.000 0.291 181 T C -1.047 173.656 174.700 0.006 0.000 1.095 181 T CA -0.249 61.832 62.100 -0.031 0.000 1.026 181 T CB 1.475 70.339 68.868 -0.007 0.000 1.390 181 T HN 1.239 nan 8.240 nan 0.000 0.513 182 T N -0.184 114.413 114.554 0.071 0.000 2.924 182 T HA 0.602 4.953 4.350 0.001 0.000 0.291 182 T C -2.294 172.512 174.700 0.178 0.000 1.045 182 T CA -1.774 60.416 62.100 0.150 0.000 1.015 182 T CB 1.496 70.429 68.868 0.108 0.000 1.103 182 T HN 0.270 nan 8.240 nan 0.000 0.496 183 P HA -0.041 nan 4.420 nan 0.000 0.215 183 P C 1.661 179.036 177.300 0.124 0.000 1.153 183 P CA 1.621 64.831 63.100 0.182 0.000 0.853 183 P CB -0.203 31.561 31.700 0.108 0.000 0.788 184 A N -0.852 122.026 122.820 0.097 0.000 1.902 184 A HA -0.161 4.160 4.320 0.001 0.000 0.217 184 A C 2.335 179.957 177.584 0.063 0.000 1.181 184 A CA 2.135 54.212 52.037 0.067 0.000 0.623 184 A CB -1.484 17.545 19.000 0.049 0.000 0.818 184 A HN 0.117 nan 8.150 nan 0.000 0.443 185 S N -0.922 114.820 115.700 0.070 0.000 2.355 185 S HA -0.163 4.308 4.470 0.001 0.000 0.222 185 S C 2.012 176.658 174.600 0.077 0.000 1.031 185 S CA 1.817 60.052 58.200 0.059 0.000 0.993 185 S CB -0.343 62.888 63.200 0.052 0.000 0.859 185 S HN 0.561 nan 8.310 nan 0.000 0.453 186 M N 2.398 122.068 119.600 0.116 0.000 2.117 186 M HA 0.046 4.527 4.480 0.001 0.000 0.262 186 M C 1.983 178.347 176.300 0.107 0.000 1.065 186 M CA 1.467 56.851 55.300 0.141 0.000 1.114 186 M CB -0.960 31.786 32.600 0.243 0.000 1.361 186 M HN 0.243 nan 8.290 nan 0.000 0.408 187 A N -0.285 122.589 122.820 0.091 0.000 1.877 187 A HA 0.036 4.357 4.320 0.001 0.000 0.216 187 A C 2.385 180.001 177.584 0.052 0.000 1.186 187 A CA 2.184 54.259 52.037 0.063 0.000 0.620 187 A CB -1.487 17.543 19.000 0.050 0.000 0.822 187 A HN 0.639 nan 8.150 nan 0.000 0.443 188 A N -1.264 121.583 122.820 0.046 0.000 1.902 188 A HA -0.084 4.237 4.320 0.001 0.000 0.217 188 A C 2.313 179.917 177.584 0.033 0.000 1.181 188 A CA 2.310 54.366 52.037 0.032 0.000 0.623 188 A CB -1.220 17.794 19.000 0.023 0.000 0.818 188 A HN 0.424 nan 8.150 nan 0.000 0.443 189 T N -0.088 114.493 114.554 0.045 0.000 2.777 189 T HA -0.104 4.246 4.350 0.001 0.000 0.266 189 T C 1.843 176.583 174.700 0.068 0.000 1.040 189 T CA 1.475 63.603 62.100 0.048 0.000 1.141 189 T CB -0.333 68.572 68.868 0.062 0.000 0.868 189 T HN 0.330 nan 8.240 nan 0.000 0.444 190 L N 1.345 122.615 121.223 0.077 0.000 2.046 190 L HA 0.033 4.373 4.340 0.001 0.000 0.208 190 L C 2.474 179.384 176.870 0.066 0.000 1.077 190 L CA 1.775 56.665 54.840 0.082 0.000 0.747 190 L CB -0.481 41.626 42.059 0.080 0.000 0.896 190 L HN 0.062 nan 8.230 nan 0.000 0.432 191 R N -0.455 120.075 120.500 0.050 0.000 2.081 191 R HA -0.185 4.155 4.340 0.001 0.000 0.235 191 R C 2.303 178.623 176.300 0.034 0.000 1.131 191 R CA 1.750 57.871 56.100 0.036 0.000 0.960 191 R CB -0.123 30.192 30.300 0.025 0.000 0.856 191 R HN 0.356 nan 8.270 nan 0.000 0.436 192 K N 0.204 120.623 120.400 0.032 0.000 2.057 192 K HA -0.135 4.186 4.320 0.001 0.000 0.207 192 K C 2.101 178.728 176.600 0.045 0.000 1.049 192 K CA 1.587 57.890 56.287 0.026 0.000 0.931 192 K CB -0.153 32.351 32.500 0.007 0.000 0.714 192 K HN 0.209 nan 8.250 nan 0.000 0.440 193 L N 0.624 121.891 121.223 0.072 0.000 2.093 193 L HA -0.161 4.179 4.340 0.001 0.000 0.208 193 L C 2.206 179.124 176.870 0.080 0.000 1.085 193 L CA 1.026 55.928 54.840 0.104 0.000 0.755 193 L CB -0.286 41.860 42.059 0.146 0.000 0.904 193 L HN 0.170 nan 8.230 nan 0.000 0.435 194 L N -1.085 120.176 121.223 0.064 0.000 2.270 194 L HA -0.045 4.295 4.340 0.001 0.000 0.210 194 L C 2.134 179.021 176.870 0.029 0.000 1.104 194 L CA 1.436 56.305 54.840 0.048 0.000 0.804 194 L CB -0.278 41.810 42.059 0.048 0.000 0.937 194 L HN 0.425 nan 8.230 nan 0.000 0.450 195 T N -6.476 108.094 114.554 0.025 0.000 3.009 195 T HA 0.012 4.362 4.350 0.001 0.000 0.267 195 T C 1.520 176.227 174.700 0.012 0.000 0.942 195 T CA 0.396 62.504 62.100 0.013 0.000 0.883 195 T CB 0.020 68.891 68.868 0.006 0.000 1.192 195 T HN 0.154 nan 8.240 nan 0.000 0.524 196 S N 1.487 117.197 115.700 0.017 0.000 2.603 196 S HA 0.077 4.547 4.470 0.001 0.000 0.220 196 S C 1.050 175.657 174.600 0.012 0.000 0.967 196 S CA 0.300 58.507 58.200 0.012 0.000 0.920 196 S CB -0.695 62.510 63.200 0.009 0.000 0.773 196 S HN 0.619 nan 8.310 nan 0.000 0.529 197 Q N -0.719 119.091 119.800 0.017 0.000 2.465 197 Q HA -0.221 4.120 4.340 0.001 0.000 0.248 197 Q C 1.075 177.089 176.000 0.024 0.000 0.819 197 Q CA 0.988 56.801 55.803 0.017 0.000 1.219 197 Q CB -1.579 27.165 28.738 0.010 0.000 1.472 197 Q HN 0.625 nan 8.270 nan 0.000 0.630 198 R N 0.048 120.567 120.500 0.032 0.000 2.090 198 R HA 0.107 4.448 4.340 0.001 0.000 0.228 198 R C 0.899 177.237 176.300 0.064 0.000 1.110 198 R CA 0.758 56.883 56.100 0.042 0.000 0.973 198 R CB 0.198 30.521 30.300 0.039 0.000 0.869 198 R HN 0.196 nan 8.270 nan 0.000 0.440 199 L N 0.942 122.205 121.223 0.066 0.000 2.360 199 L HA 0.208 4.548 4.340 0.001 0.000 0.271 199 L C 0.659 177.550 176.870 0.036 0.000 1.057 199 L CA -0.724 54.156 54.840 0.065 0.000 0.803 199 L CB 1.637 43.740 42.059 0.073 0.000 1.207 199 L HN 0.143 nan 8.230 nan 0.000 0.445 200 S N 0.909 116.625 115.700 0.027 0.000 2.587 200 S HA 0.157 4.628 4.470 0.001 0.000 0.260 200 S C 1.126 175.726 174.600 0.000 0.000 1.353 200 S CA -0.033 58.174 58.200 0.011 0.000 0.995 200 S CB 1.178 64.382 63.200 0.006 0.000 0.912 200 S HN 0.717 nan 8.310 nan 0.000 0.568 201 A N 1.362 124.178 122.820 -0.006 0.000 1.883 201 A HA -0.128 4.193 4.320 0.001 0.000 0.217 201 A C 2.340 179.907 177.584 -0.029 0.000 1.186 201 A CA 1.733 53.762 52.037 -0.014 0.000 0.624 201 A CB -0.925 18.067 19.000 -0.013 0.000 0.822 201 A HN 0.926 nan 8.150 nan 0.000 0.444 202 R N -0.484 119.996 120.500 -0.033 0.000 2.081 202 R HA -0.099 4.241 4.340 0.001 0.000 0.235 202 R C 2.385 178.635 176.300 -0.083 0.000 1.131 202 R CA 1.686 57.753 56.100 -0.056 0.000 0.960 202 R CB -0.256 30.015 30.300 -0.049 0.000 0.856 202 R HN 0.511 nan 8.270 nan 0.000 0.436 203 S N 0.492 116.158 115.700 -0.058 0.000 2.368 203 S HA -0.131 4.340 4.470 0.001 0.000 0.224 203 S C 1.764 176.323 174.600 -0.067 0.000 1.029 203 S CA 1.004 59.164 58.200 -0.067 0.000 0.988 203 S CB -0.059 63.135 63.200 -0.011 0.000 0.838 203 S HN 0.419 nan 8.310 nan 0.000 0.462 204 Q N 0.610 120.391 119.800 -0.033 0.000 2.096 204 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 204 Q C 2.380 178.351 176.000 -0.048 0.000 0.982 204 Q CA 1.227 57.020 55.803 -0.018 0.000 0.850 204 Q CB -0.168 28.569 28.738 -0.003 0.000 0.901 204 Q HN 0.443 nan 8.270 nan 0.000 0.422 205 R N 0.150 120.607 120.500 -0.072 0.000 2.092 205 R HA -0.180 4.161 4.340 0.001 0.000 0.231 205 R C 2.303 178.499 176.300 -0.174 0.000 1.119 205 R CA 1.414 57.460 56.100 -0.090 0.000 0.970 205 R CB -0.148 30.104 30.300 -0.080 0.000 0.864 205 R HN 0.168 nan 8.270 nan 0.000 0.440 206 Q N 1.005 120.641 119.800 -0.275 0.000 2.046 206 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 206 Q C 1.901 177.515 176.000 -0.644 0.000 0.975 206 Q CA 1.355 56.816 55.803 -0.571 0.000 0.836 206 Q CB -0.262 28.060 28.738 -0.693 0.000 0.896 206 Q HN 0.237 nan 8.270 nan 0.000 0.428 207 L N -0.104 120.944 121.223 -0.292 0.000 2.046 207 L HA -0.090 4.251 4.340 0.001 0.000 0.208 207 L C 2.083 178.998 176.870 0.075 0.000 1.077 207 L CA 1.660 56.518 54.840 0.029 0.000 0.747 207 L CB -0.915 41.211 42.059 0.113 0.000 0.896 207 L HN 0.489 nan 8.230 nan 0.000 0.432 208 L N -0.639 120.592 121.223 0.013 0.000 2.017 208 L HA -0.216 4.125 4.340 0.001 0.000 0.208 208 L C 2.509 179.417 176.870 0.064 0.000 1.073 208 L CA 2.043 56.922 54.840 0.065 0.000 0.745 208 L CB -0.950 41.141 42.059 0.054 0.000 0.894 208 L HN 0.442 nan 8.230 nan 0.000 0.432 209 Q N -1.071 118.706 119.800 -0.038 0.000 2.124 209 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 209 Q C 1.945 177.981 176.000 0.060 0.000 0.977 209 Q CA 1.992 57.772 55.803 -0.039 0.000 0.850 209 Q CB -0.493 28.158 28.738 -0.145 0.000 0.901 209 Q HN 0.609 nan 8.270 nan 0.000 0.429 210 W N -0.064 121.245 121.300 0.014 0.000 2.358 210 W HA -0.114 4.546 4.660 0.001 0.000 0.303 210 W C 2.011 178.533 176.519 0.004 0.000 1.208 210 W CA 0.975 58.321 57.345 0.002 0.000 1.274 210 W CB -0.832 28.625 29.460 -0.006 0.000 1.138 210 W HN 0.325 nan 8.180 nan 0.000 0.515 211 M N -0.633 119.116 119.600 0.247 0.000 2.175 211 M HA -0.170 4.310 4.480 0.001 0.000 0.264 211 M C 1.924 178.285 176.300 0.102 0.000 1.063 211 M CA 1.133 56.526 55.300 0.153 0.000 1.119 211 M CB -0.897 31.791 32.600 0.148 0.000 1.377 211 M HN -0.306 nan 8.290 nan 0.000 0.415 212 V N 0.353 120.319 119.914 0.087 0.000 2.407 212 V HA -0.253 3.868 4.120 0.001 0.000 0.248 212 V C 1.197 177.289 176.094 -0.003 0.000 1.055 212 V CA 1.687 63.986 62.300 -0.003 0.000 1.049 212 V CB -0.623 31.185 31.823 -0.025 0.000 0.662 212 V HN 0.388 nan 8.190 nan 0.000 0.455 213 D N -0.256 120.177 120.400 0.056 0.000 2.336 213 D HA 0.023 4.663 4.640 0.001 0.000 0.229 213 D C 0.564 176.894 176.300 0.051 0.000 1.061 213 D CA 0.128 54.163 54.000 0.058 0.000 0.875 213 D CB -0.397 40.468 40.800 0.108 0.000 0.904 213 D HN 0.476 nan 8.370 nan 0.000 0.525 214 D N 0.624 121.050 120.400 0.043 0.000 2.531 214 D HA -0.082 4.559 4.640 0.001 0.000 0.239 214 D C 1.233 177.544 176.300 0.018 0.000 1.144 214 D CA 0.254 54.272 54.000 0.029 0.000 0.869 214 D CB 0.713 41.526 40.800 0.022 0.000 1.160 214 D HN -0.185 nan 8.370 nan 0.000 0.484 215 R N 3.105 123.619 120.500 0.023 0.000 2.237 215 R HA 0.053 4.393 4.340 0.001 0.000 0.195 215 R C 1.730 178.044 176.300 0.022 0.000 0.956 215 R CA 0.159 56.272 56.100 0.022 0.000 1.029 215 R CB -0.317 30.001 30.300 0.029 0.000 0.972 215 R HN 0.378 nan 8.270 nan 0.000 0.493 216 V N 0.746 120.674 119.914 0.024 0.000 2.323 216 V HA -0.102 4.018 4.120 0.001 0.000 0.244 216 V C 2.069 178.167 176.094 0.005 0.000 1.041 216 V CA 2.245 64.556 62.300 0.020 0.000 1.025 216 V CB -0.320 31.513 31.823 0.017 0.000 0.656 216 V HN 0.323 nan 8.190 nan 0.000 0.451 217 A N -1.014 121.807 122.820 0.001 0.000 2.226 217 A HA 0.421 4.742 4.320 0.001 0.000 0.207 217 A C 2.082 179.661 177.584 -0.009 0.000 1.293 217 A CA 0.873 52.906 52.037 -0.006 0.000 0.968 217 A CB -0.343 18.652 19.000 -0.009 0.000 1.044 217 A HN 0.419 nan 8.150 nan 0.000 0.493 218 G N 1.679 110.475 108.800 -0.008 0.000 2.514 218 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 218 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 218 G C -0.268 174.618 174.900 -0.024 0.000 1.198 218 G CA 1.683 46.772 45.100 -0.018 0.000 0.780 218 G HN 0.446 nan 8.290 nan 0.000 0.565 219 P HA -0.059 nan 4.420 nan 0.000 0.216 219 P C 2.032 179.321 177.300 -0.018 0.000 1.150 219 P CA 0.596 63.685 63.100 -0.019 0.000 0.837 219 P CB -0.097 31.597 31.700 -0.011 0.000 0.786 220 L N -0.611 120.603 121.223 -0.015 0.000 2.017 220 L HA -0.137 4.203 4.340 0.001 0.000 0.208 220 L C 2.139 178.995 176.870 -0.023 0.000 1.073 220 L CA 1.811 56.641 54.840 -0.017 0.000 0.745 220 L CB -1.250 40.801 42.059 -0.015 0.000 0.894 220 L HN -0.119 nan 8.230 nan 0.000 0.432 221 I N -0.671 119.884 120.570 -0.024 0.000 2.226 221 I HA -0.307 3.864 4.170 0.001 0.000 0.245 221 I C 2.635 178.733 176.117 -0.031 0.000 1.100 221 I CA 1.294 62.575 61.300 -0.030 0.000 1.374 221 I CB -0.377 37.608 38.000 -0.024 0.000 1.057 221 I HN 0.261 nan 8.210 nan 0.000 0.413 222 R N 0.641 121.124 120.500 -0.028 0.000 2.096 222 R HA -0.155 4.186 4.340 0.001 0.000 0.235 222 R C 2.518 178.805 176.300 -0.021 0.000 1.127 222 R CA 1.751 57.836 56.100 -0.025 0.000 0.968 222 R CB -0.487 29.793 30.300 -0.033 0.000 0.861 222 R HN 0.484 nan 8.270 nan 0.000 0.440 223 S N 0.465 116.152 115.700 -0.023 0.000 2.442 223 S HA -0.085 4.386 4.470 0.001 0.000 0.236 223 S C 1.867 176.451 174.600 -0.027 0.000 1.007 223 S CA 1.237 59.424 58.200 -0.021 0.000 0.965 223 S CB -0.153 63.036 63.200 -0.019 0.000 0.773 223 S HN 0.269 nan 8.310 nan 0.000 0.504 224 V N -1.997 117.895 119.914 -0.037 0.000 3.528 224 V HA 0.516 4.636 4.120 0.001 0.000 0.294 224 V C 0.347 176.397 176.094 -0.074 0.000 1.404 224 V CA -0.552 61.717 62.300 -0.051 0.000 1.065 224 V CB -0.615 31.176 31.823 -0.055 0.000 0.904 224 V HN 0.358 nan 8.190 nan 0.000 0.435 225 L N 1.915 123.100 121.223 -0.063 0.000 2.350 225 L HA 0.513 4.853 4.340 0.001 0.000 0.275 225 L C -1.984 174.866 176.870 -0.034 0.000 1.099 225 L CA -1.628 53.157 54.840 -0.090 0.000 0.808 225 L CB 1.220 43.261 42.059 -0.030 0.000 1.149 225 L HN 0.119 nan 8.230 nan 0.000 0.442 226 P HA 0.106 nan 4.420 nan 0.000 0.272 226 P C -0.750 176.672 177.300 0.204 0.000 1.230 226 P CA -0.441 62.701 63.100 0.070 0.000 0.788 226 P CB 0.542 32.295 31.700 0.087 0.000 0.949 227 A N 1.404 124.302 122.820 0.130 0.000 2.531 227 A HA 0.406 4.727 4.320 0.001 0.000 0.236 227 A C 1.466 179.114 177.584 0.105 0.000 1.062 227 A CA 0.858 52.951 52.037 0.094 0.000 0.760 227 A CB -1.352 17.673 19.000 0.042 0.000 0.995 227 A HN 0.891 nan 8.150 nan 0.000 0.501 228 G N 0.249 109.064 108.800 0.025 0.000 2.194 228 G HA2 -0.225 3.735 3.960 0.001 0.000 0.236 228 G HA3 -0.225 3.735 3.960 0.001 0.000 0.236 228 G C -0.183 174.566 174.900 -0.252 0.000 0.987 228 G CA 0.198 45.222 45.100 -0.126 0.000 0.635 228 G HN 0.804 nan 8.290 nan 0.000 0.520 229 W N 0.829 122.083 121.300 -0.076 0.000 2.335 229 W HA 0.709 5.369 4.660 0.001 0.000 0.307 229 W C 0.469 176.988 176.519 -0.001 0.000 1.117 229 W CA -1.331 55.966 57.345 -0.079 0.000 1.228 229 W CB 0.457 29.839 29.460 -0.130 0.000 1.240 229 W HN 0.163 nan 8.180 nan 0.000 0.468 230 F N 5.415 125.391 119.950 0.043 0.000 2.429 230 F HA 0.490 5.018 4.527 0.001 0.000 0.348 230 F C -0.337 175.511 175.800 0.079 0.000 1.109 230 F CA -0.402 57.619 58.000 0.035 0.000 1.232 230 F CB 0.384 39.380 39.000 -0.008 0.000 1.157 230 F HN 0.209 nan 8.300 nan 0.000 0.564 231 I N 5.148 125.624 120.570 -0.158 0.000 2.656 231 I HA 0.718 4.888 4.170 0.001 0.000 0.292 231 I C -1.613 174.411 176.117 -0.154 0.000 1.144 231 I CA -0.410 60.907 61.300 0.028 0.000 1.038 231 I CB 1.780 39.789 38.000 0.016 0.000 1.244 231 I HN 0.725 nan 8.210 nan 0.000 0.420 232 A N 4.821 127.715 122.820 0.123 0.000 2.486 232 A HA 0.886 5.206 4.320 0.001 0.000 0.300 232 A C -1.675 175.979 177.584 0.116 0.000 1.048 232 A CA -0.128 51.974 52.037 0.109 0.000 0.696 232 A CB 1.349 20.514 19.000 0.274 0.000 1.278 232 A HN 0.888 nan 8.150 nan 0.000 0.405 233 D N -0.257 120.188 120.400 0.074 0.000 2.710 233 D HA 0.596 5.237 4.640 0.001 0.000 0.276 233 D C -1.102 175.222 176.300 0.040 0.000 1.267 233 D CA -0.608 53.425 54.000 0.056 0.000 0.772 233 D CB 1.016 41.835 40.800 0.032 0.000 1.299 233 D HN 0.433 nan 8.370 nan 0.000 0.421 234 K N 0.217 120.631 120.400 0.024 0.000 2.535 234 K HA 0.618 4.939 4.320 0.001 0.000 0.250 234 K C -1.286 175.315 176.600 0.000 0.000 0.948 234 K CA -0.296 55.997 56.287 0.010 0.000 0.796 234 K CB 1.842 34.346 32.500 0.007 0.000 1.216 234 K HN 0.685 nan 8.250 nan 0.000 0.432 235 T N -0.202 114.352 114.554 -0.000 0.000 2.948 235 T HA 0.923 5.273 4.350 0.001 0.000 0.285 235 T C 0.157 174.872 174.700 0.026 0.000 1.019 235 T CA -0.712 61.388 62.100 -0.000 0.000 1.013 235 T CB 1.761 70.624 68.868 -0.008 0.000 1.117 235 T HN 0.604 nan 8.240 nan 0.000 0.533 236 G N -0.989 107.839 108.800 0.046 0.000 2.692 236 G HA2 0.776 4.736 3.960 0.001 0.000 0.291 236 G HA3 0.776 4.736 3.960 0.001 0.000 0.291 236 G C -1.646 173.300 174.900 0.076 0.000 1.423 236 G CA -0.571 44.577 45.100 0.080 0.000 0.843 236 G HN 1.174 nan 8.290 nan 0.000 0.486 237 A N -0.975 121.887 122.820 0.069 0.000 2.594 237 A HA 1.024 5.345 4.320 0.001 0.000 0.295 237 A C -0.079 177.542 177.584 0.061 0.000 1.071 237 A CA 0.055 52.127 52.037 0.059 0.000 0.685 237 A CB 1.828 20.841 19.000 0.022 0.000 1.285 237 A HN 2.219 nan 8.150 nan 0.000 0.405 241 R N 0.146 120.662 120.500 0.028 0.000 3.641 241 R HA -0.260 4.081 4.340 0.001 0.000 0.286 241 R C 0.848 177.174 176.300 0.043 0.000 1.153 241 R CA 1.147 57.264 56.100 0.030 0.000 0.775 241 R CB -1.918 28.396 30.300 0.023 0.000 1.215 241 R HN 1.020 nan 8.270 nan 0.000 0.474 242 G N -1.758 107.069 108.800 0.045 0.000 2.179 242 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 242 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 242 G C 0.352 175.298 174.900 0.078 0.000 0.977 242 G CA 0.275 45.408 45.100 0.055 0.000 0.641 242 G HN 0.961 nan 8.290 nan 0.000 0.533 243 A N -0.361 122.510 122.820 0.085 0.000 2.567 243 A HA 0.610 4.930 4.320 0.001 0.000 0.240 243 A C 0.659 178.314 177.584 0.117 0.000 1.053 243 A CA 1.709 53.819 52.037 0.120 0.000 0.755 243 A CB 0.269 19.334 19.000 0.108 0.000 0.978 243 A HN 1.444 nan 8.150 nan 0.000 0.507 244 R N 0.617 121.208 120.500 0.152 0.000 2.629 244 R HA 0.638 4.979 4.340 0.001 0.000 0.266 244 R C -0.501 175.884 176.300 0.142 0.000 1.051 244 R CA 0.513 56.681 56.100 0.115 0.000 0.895 244 R CB 1.608 31.950 30.300 0.070 0.000 1.246 244 R HN 1.562 nan 8.270 nan 0.000 0.459 245 G N 2.137 110.989 108.800 0.086 0.000 2.646 245 G HA2 0.606 4.567 3.960 0.001 0.000 0.291 245 G HA3 0.606 4.567 3.960 0.001 0.000 0.291 245 G C -1.853 172.970 174.900 -0.129 0.000 1.445 245 G CA -0.489 44.588 45.100 -0.038 0.000 0.814 245 G HN 0.650 nan 8.290 nan 0.000 0.495 246 I N 0.127 120.518 120.570 -0.298 0.000 2.722 246 I HA 0.608 4.778 4.170 0.001 0.000 0.292 246 I C -1.420 174.548 176.117 -0.247 0.000 1.267 246 I CA -0.916 60.270 61.300 -0.190 0.000 1.036 246 I CB 2.174 40.109 38.000 -0.108 0.000 1.281 246 I HN 0.379 nan 8.210 nan 0.000 0.423 247 V N 6.973 126.809 119.914 -0.129 0.000 2.448 247 V HA 0.937 5.057 4.120 0.001 0.000 0.295 247 V C -0.007 176.084 176.094 -0.005 0.000 1.025 247 V CA -0.164 62.091 62.300 -0.075 0.000 0.859 247 V CB 1.148 32.964 31.823 -0.012 0.000 0.988 247 V HN 0.850 nan 8.190 nan 0.000 0.431 248 A N 5.219 128.052 122.820 0.022 0.000 2.594 248 A HA 0.941 5.261 4.320 0.001 0.000 0.291 248 A C -1.578 176.077 177.584 0.118 0.000 1.105 248 A CA -0.642 51.440 52.037 0.075 0.000 0.694 248 A CB 1.684 20.725 19.000 0.068 0.000 1.291 248 A HN 0.695 nan 8.150 nan 0.000 0.410 249 L N 0.947 122.281 121.223 0.185 0.000 2.341 249 L HA 0.770 5.110 4.340 0.001 0.000 0.278 249 L C -1.072 175.987 176.870 0.314 0.000 1.005 249 L CA -0.726 54.239 54.840 0.208 0.000 0.818 249 L CB 1.623 43.810 42.059 0.214 0.000 1.259 249 L HN 0.701 nan 8.230 nan 0.000 0.418 250 L N 2.311 123.703 121.223 0.281 0.000 2.466 250 L HA 1.006 5.347 4.340 0.001 0.000 0.258 250 L C -0.652 176.400 176.870 0.304 0.000 0.973 250 L CA 0.141 55.191 54.840 0.351 0.000 0.826 250 L CB 2.439 44.705 42.059 0.346 0.000 1.372 250 L HN 0.624 nan 8.230 nan 0.000 0.409 251 G N 2.805 111.713 108.800 0.181 0.000 2.377 251 G HA2 0.467 4.427 3.960 0.001 0.000 0.297 251 G HA3 0.467 4.427 3.960 0.001 0.000 0.297 251 G C -3.485 171.028 174.900 -0.645 0.000 1.547 251 G CA -0.536 44.442 45.100 -0.204 0.000 0.833 251 G HN 0.502 nan 8.290 nan 0.000 0.583 255 N N 0.336 118.952 118.700 -0.140 0.000 2.735 255 N HA -0.243 4.497 4.740 0.001 0.000 0.248 255 N C -0.752 174.837 175.510 0.130 0.000 1.083 255 N CA 1.123 54.204 53.050 0.051 0.000 0.703 255 N CB -0.651 37.859 38.487 0.037 0.000 1.005 255 N HN 0.643 nan 8.380 nan 0.000 0.550 256 K N 0.108 120.479 120.400 -0.047 0.000 2.316 256 K HA 0.596 4.916 4.320 0.001 0.000 0.251 256 K C -0.323 175.952 176.600 -0.543 0.000 0.934 256 K CA -0.470 55.675 56.287 -0.235 0.000 0.802 256 K CB 1.254 33.654 32.500 -0.167 0.000 1.171 256 K HN 0.035 nan 8.250 nan 0.000 0.426 257 A N 3.786 125.992 122.820 -1.024 0.000 3.037 257 A HA 0.053 4.374 4.320 0.001 0.000 0.272 257 A C 0.861 178.254 177.584 -0.318 0.000 1.723 257 A CA -0.061 51.391 52.037 -0.975 0.000 1.413 257 A CB -0.485 17.876 19.000 -1.064 0.000 1.112 257 A HN 1.026 nan 8.150 nan 0.000 0.606 258 E N 1.326 121.461 120.200 -0.108 0.000 2.112 258 E HA -0.041 4.309 4.350 0.001 0.000 0.190 258 E C 0.503 177.170 176.600 0.111 0.000 0.979 258 E CA 0.734 57.169 56.400 0.058 0.000 0.814 258 E CB 0.167 30.009 29.700 0.236 0.000 0.762 258 E HN 0.715 nan 8.360 nan 0.000 0.460 259 R N 0.047 120.667 120.500 0.199 0.000 2.795 259 R HA 0.467 4.808 4.340 0.001 0.000 0.275 259 R C -0.830 175.548 176.300 0.130 0.000 0.981 259 R CA -0.768 55.422 56.100 0.149 0.000 0.917 259 R CB 1.898 32.295 30.300 0.161 0.000 1.202 259 R HN 0.002 nan 8.270 nan 0.000 0.469 260 I N 2.039 122.654 120.570 0.076 0.000 2.365 260 I HA 0.255 4.426 4.170 0.001 0.000 0.291 260 I C -0.422 175.736 176.117 0.068 0.000 1.004 260 I CA -0.652 60.691 61.300 0.071 0.000 1.311 260 I CB 1.601 39.629 38.000 0.047 0.000 1.401 260 I HN 0.150 nan 8.210 nan 0.000 0.491 261 V N 7.334 127.290 119.914 0.069 0.000 2.483 261 V HA 0.388 4.509 4.120 0.001 0.000 0.297 261 V C -0.322 175.763 176.094 -0.015 0.000 1.027 261 V CA -0.638 61.687 62.300 0.042 0.000 0.855 261 V CB 2.028 33.898 31.823 0.077 0.000 0.995 261 V HN 0.366 nan 8.190 nan 0.000 0.424 262 V N 6.624 126.508 119.914 -0.051 0.000 2.444 262 V HA 0.584 4.705 4.120 0.001 0.000 0.294 262 V C -0.426 175.540 176.094 -0.214 0.000 1.022 262 V CA -0.349 61.859 62.300 -0.153 0.000 0.850 262 V CB 1.839 33.611 31.823 -0.085 0.000 0.992 262 V HN 0.719 nan 8.190 nan 0.000 0.426 263 I N 5.256 125.609 120.570 -0.360 0.000 2.499 263 I HA 0.522 4.692 4.170 0.001 0.000 0.288 263 I C -1.331 174.487 176.117 -0.499 0.000 1.048 263 I CA -0.498 60.615 61.300 -0.312 0.000 1.062 263 I CB 2.039 39.937 38.000 -0.170 0.000 1.238 263 I HN 0.490 nan 8.210 nan 0.000 0.426 264 Y N 5.834 125.954 120.300 -0.300 0.000 2.485 264 Y HA 0.662 5.213 4.550 0.001 0.000 0.345 264 Y C -0.667 175.079 175.900 -0.258 0.000 0.998 264 Y CA -0.994 56.915 58.100 -0.319 0.000 1.059 264 Y CB 2.399 40.533 38.460 -0.542 0.000 1.234 264 Y HN 0.360 nan 8.280 nan 0.000 0.461 265 L N 4.556 125.899 121.223 0.199 0.000 2.381 265 L HA 0.759 5.100 4.340 0.001 0.000 0.268 265 L C -0.972 176.109 176.870 0.351 0.000 0.997 265 L CA -0.709 54.281 54.840 0.250 0.000 0.818 265 L CB 1.694 43.840 42.059 0.145 0.000 1.310 265 L HN 0.832 nan 8.230 nan 0.000 0.416 266 R N 1.640 122.353 120.500 0.354 0.000 2.739 266 R HA 0.519 4.860 4.340 0.001 0.000 0.271 266 R C -1.418 174.961 176.300 0.133 0.000 1.010 266 R CA -0.643 55.591 56.100 0.224 0.000 0.897 266 R CB 1.218 31.627 30.300 0.182 0.000 1.236 266 R HN 0.622 nan 8.270 nan 0.000 0.466 267 D N 0.426 120.873 120.400 0.078 0.000 2.697 267 D HA -0.166 4.475 4.640 0.001 0.000 0.238 267 D C -0.996 175.338 176.300 0.058 0.000 1.152 267 D CA 1.947 55.977 54.000 0.050 0.000 0.666 267 D CB -0.649 40.165 40.800 0.024 0.000 1.037 267 D HN 0.648 nan 8.370 nan 0.000 0.423 268 T N -0.733 113.857 114.554 0.061 0.000 2.886 268 T HA 0.503 4.853 4.350 0.001 0.000 0.292 268 T C -2.154 172.571 174.700 0.041 0.000 1.012 268 T CA -1.659 60.473 62.100 0.054 0.000 0.982 268 T CB 2.424 71.330 68.868 0.064 0.000 1.018 268 T HN -0.213 nan 8.240 nan 0.000 0.451 269 P HA 0.294 nan 4.420 nan 0.000 0.257 269 P C 0.323 177.636 177.300 0.023 0.000 1.281 269 P CA -0.193 62.922 63.100 0.025 0.000 0.826 269 P CB -0.113 31.599 31.700 0.020 0.000 1.237 270 A N 1.181 124.017 122.820 0.026 0.000 2.425 270 A HA 0.364 4.685 4.320 0.001 0.000 0.242 270 A C 0.891 178.486 177.584 0.018 0.000 1.077 270 A CA -0.070 51.980 52.037 0.021 0.000 0.781 270 A CB -0.136 18.877 19.000 0.023 0.000 1.020 270 A HN 0.330 nan 8.150 nan 0.000 0.494 271 S N 1.720 117.428 115.700 0.013 0.000 2.576 271 S HA 0.126 4.596 4.470 0.001 0.000 0.272 271 S C 1.054 175.660 174.600 0.010 0.000 1.352 271 S CA 0.434 58.640 58.200 0.010 0.000 1.021 271 S CB 0.197 63.400 63.200 0.006 0.000 0.887 271 S HN 0.878 nan 8.310 nan 0.000 0.542 272 M N 2.757 122.361 119.600 0.007 0.000 2.108 272 M HA -0.047 4.433 4.480 0.001 0.000 0.261 272 M C 2.122 178.423 176.300 0.002 0.000 1.066 272 M CA 2.271 57.574 55.300 0.005 0.000 1.107 272 M CB -1.575 31.025 32.600 -0.000 0.000 1.356 272 M HN 0.951 nan 8.290 nan 0.000 0.406 273 A N -0.459 122.361 122.820 -0.000 0.000 1.908 273 A HA -0.234 4.087 4.320 0.001 0.000 0.218 273 A C 2.064 179.646 177.584 -0.003 0.000 1.181 273 A CA 2.224 54.258 52.037 -0.003 0.000 0.627 273 A CB -0.962 18.035 19.000 -0.004 0.000 0.818 273 A HN 0.704 nan 8.150 nan 0.000 0.445 274 E N -0.927 119.274 120.200 0.001 0.000 2.152 274 E HA -0.129 4.222 4.350 0.001 0.000 0.192 274 E C 2.297 178.899 176.600 0.003 0.000 0.983 274 E CA 0.878 57.278 56.400 0.001 0.000 0.818 274 E CB -0.074 29.628 29.700 0.004 0.000 0.758 274 E HN 0.544 nan 8.360 nan 0.000 0.467 275 R N 0.664 121.169 120.500 0.008 0.000 2.092 275 R HA -0.051 4.289 4.340 0.001 0.000 0.231 275 R C 2.015 178.316 176.300 0.002 0.000 1.119 275 R CA 1.149 57.256 56.100 0.013 0.000 0.970 275 R CB -0.083 30.232 30.300 0.024 0.000 0.864 275 R HN 0.084 nan 8.270 nan 0.000 0.440 276 N N 0.751 119.449 118.700 -0.003 0.000 2.120 276 N HA -0.174 4.566 4.740 0.001 0.000 0.188 276 N C 1.675 177.174 175.510 -0.018 0.000 1.024 276 N CA 1.316 54.359 53.050 -0.012 0.000 0.852 276 N CB -0.166 38.313 38.487 -0.013 0.000 1.003 276 N HN 0.317 nan 8.380 nan 0.000 0.424 277 Q N 0.249 120.040 119.800 -0.016 0.000 2.084 277 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 277 Q C 1.911 177.896 176.000 -0.024 0.000 0.978 277 Q CA 1.045 56.836 55.803 -0.021 0.000 0.844 277 Q CB 0.044 28.772 28.738 -0.017 0.000 0.898 277 Q HN 0.355 nan 8.270 nan 0.000 0.426 278 Q N 0.113 119.902 119.800 -0.019 0.000 2.119 278 Q HA -0.093 4.248 4.340 0.001 0.000 0.201 278 Q C 2.114 178.096 176.000 -0.031 0.000 0.972 278 Q CA 1.067 56.857 55.803 -0.022 0.000 0.847 278 Q CB -0.064 28.666 28.738 -0.012 0.000 0.903 278 Q HN 0.486 nan 8.270 nan 0.000 0.433 279 I N 0.629 121.182 120.570 -0.028 0.000 2.252 279 I HA -0.237 3.933 4.170 0.001 0.000 0.245 279 I C 2.326 178.417 176.117 -0.044 0.000 1.102 279 I CA 0.962 62.240 61.300 -0.038 0.000 1.385 279 I CB -0.399 37.579 38.000 -0.037 0.000 1.064 279 I HN 0.053 nan 8.210 nan 0.000 0.414 280 A N 0.947 123.740 122.820 -0.043 0.000 1.933 280 A HA -0.131 4.190 4.320 0.001 0.000 0.218 280 A C 2.428 179.976 177.584 -0.060 0.000 1.175 280 A CA 1.857 53.862 52.037 -0.054 0.000 0.628 280 A CB -1.372 17.597 19.000 -0.051 0.000 0.814 280 A HN 0.465 nan 8.150 nan 0.000 0.444 281 G N -0.023 108.747 108.800 -0.050 0.000 2.422 281 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 281 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 281 G C 1.496 176.367 174.900 -0.049 0.000 1.146 281 G CA 1.116 46.186 45.100 -0.049 0.000 0.769 281 G HN 0.495 nan 8.290 nan 0.000 0.547 282 I N 1.175 121.716 120.570 -0.049 0.000 2.315 282 I HA -0.051 4.119 4.170 0.001 0.000 0.248 282 I C 3.059 179.155 176.117 -0.034 0.000 1.117 282 I CA 0.891 62.164 61.300 -0.045 0.000 1.404 282 I CB -0.377 37.592 38.000 -0.052 0.000 1.071 282 I HN 0.235 nan 8.210 nan 0.000 0.419 283 G N 0.580 109.351 108.800 -0.049 0.000 2.418 283 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 283 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 283 G C 1.865 176.695 174.900 -0.117 0.000 1.158 283 G CA 0.828 45.888 45.100 -0.067 0.000 0.771 283 G HN 0.485 nan 8.290 nan 0.000 0.545 284 A N 1.152 123.901 122.820 -0.117 0.000 1.933 284 A HA 0.276 4.596 4.320 0.001 0.000 0.218 284 A C 2.808 180.330 177.584 -0.104 0.000 1.175 284 A CA 2.192 54.142 52.037 -0.145 0.000 0.628 284 A CB -0.738 18.197 19.000 -0.109 0.000 0.814 284 A HN 0.775 nan 8.150 nan 0.000 0.444 285 A N -0.262 122.542 122.820 -0.026 0.000 1.933 285 A HA -0.023 4.298 4.320 0.001 0.000 0.218 285 A C 2.159 179.812 177.584 0.115 0.000 1.175 285 A CA 1.450 53.535 52.037 0.079 0.000 0.628 285 A CB -0.562 18.487 19.000 0.082 0.000 0.814 285 A HN 0.477 nan 8.150 nan 0.000 0.444 286 L N -0.690 120.581 121.223 0.080 0.000 2.046 286 L HA -0.167 4.174 4.340 0.001 0.000 0.208 286 L C 2.475 179.506 176.870 0.269 0.000 1.077 286 L CA 1.283 56.243 54.840 0.200 0.000 0.747 286 L CB -0.509 41.693 42.059 0.238 0.000 0.896 286 L HN 0.363 nan 8.230 nan 0.000 0.432 287 I N -0.292 120.232 120.570 -0.078 0.000 2.226 287 I HA -0.268 3.903 4.170 0.001 0.000 0.245 287 I C 2.292 178.340 176.117 -0.116 0.000 1.100 287 I CA 1.400 62.450 61.300 -0.415 0.000 1.374 287 I CB -0.221 37.272 38.000 -0.845 0.000 1.057 287 I HN 0.293 nan 8.210 nan 0.000 0.413 288 E N -0.477 119.599 120.200 -0.207 0.000 2.285 288 E HA -0.082 4.268 4.350 0.001 0.000 0.194 288 E C 0.247 176.542 176.600 -0.508 0.000 0.997 288 E CA 0.653 56.823 56.400 -0.383 0.000 0.845 288 E CB 0.182 29.523 29.700 -0.599 0.000 0.782 288 E HN 0.546 nan 8.360 nan 0.000 0.491 289 H N -1.243 117.923 119.070 0.161 0.000 2.535 289 H HA 0.029 4.585 4.556 0.001 0.000 0.232 289 H C 0.013 175.477 175.328 0.226 0.000 1.405 289 H CA -0.391 55.749 56.048 0.153 0.000 1.224 289 H CB -0.451 29.355 29.762 0.074 0.000 1.763 289 H HN 0.311 nan 8.280 nan 0.000 0.529 290 W N 1.613 123.006 121.300 0.156 0.000 2.418 290 W HA -0.040 4.620 4.660 0.001 0.000 0.292 290 W C -0.182 176.414 176.519 0.128 0.000 1.213 290 W CA 0.737 58.191 57.345 0.181 0.000 1.283 290 W CB 0.616 30.255 29.460 0.298 0.000 1.119 290 W HN 0.241 nan 8.180 nan 0.000 0.542 291 Q N 2.272 122.204 119.800 0.221 0.000 2.452 291 Q HA 0.233 4.573 4.340 0.001 0.000 0.230 291 Q C -0.523 175.486 176.000 0.016 0.000 1.180 291 Q CA 0.624 56.475 55.803 0.080 0.000 0.914 291 Q CB 0.619 29.436 28.738 0.130 0.000 1.408 291 Q HN 0.275 nan 8.270 nan 0.000 0.520 292 R N 0.000 120.456 120.500 -0.073 0.000 2.786 292 R HA 0.000 4.341 4.340 0.001 0.000 0.208 292 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 292 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535