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 1wur_1_E DATA FIRST_RESID 33 DATA SEQUENCE VDLERLQALA AEWLQVIGED PGREGLLKTP ERVAKAWAFL TRGYRQRLEE DATA SEQUENCE VVGGAVFPAE GSEMVVVKGV EFYSMCEHHL LPFFGKVHIG YIPDGKILGL DATA SEQUENCE SKFARIVDMF ARRLQVQERL AVQIAEAIQE VLEPQGVGVV VEGVHLCMMM DATA SEQUENCE RGVEKQHSRT VTSAMLGVFR ENQKTREEFL SHLR 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.109 176.094 0.024 0.000 1.182 33 V CA 0.000 62.318 62.300 0.029 0.000 1.235 33 V CB 0.000 31.857 31.823 0.056 0.000 1.184 34 D N 4.221 124.630 120.400 0.015 0.000 2.435 34 D HA 0.273 4.918 4.640 0.008 0.000 0.230 34 D C 1.172 177.481 176.300 0.015 0.000 1.215 34 D CA 0.055 54.062 54.000 0.011 0.000 0.947 34 D CB 0.980 41.781 40.800 0.002 0.000 1.048 34 D HN 0.532 nan 8.370 nan 0.000 0.512 35 L N 2.626 123.863 121.223 0.023 0.000 2.079 35 L HA -0.173 4.172 4.340 0.008 0.000 0.210 35 L C 2.223 179.104 176.870 0.018 0.000 1.081 35 L CA 0.868 55.725 54.840 0.028 0.000 0.752 35 L CB -0.159 41.919 42.059 0.031 0.000 0.896 35 L HN 0.329 nan 8.230 nan 0.000 0.433 36 E N 0.065 120.273 120.200 0.013 0.000 2.077 36 E HA -0.243 4.112 4.350 0.008 0.000 0.193 36 E C 2.205 178.809 176.600 0.005 0.000 0.989 36 E CA 1.115 57.520 56.400 0.009 0.000 0.800 36 E CB -0.201 29.504 29.700 0.008 0.000 0.746 36 E HN 0.416 nan 8.360 nan 0.000 0.452 37 R N 0.672 121.173 120.500 0.001 0.000 2.090 37 R HA -0.009 4.336 4.340 0.008 0.000 0.228 37 R C 2.568 178.860 176.300 -0.013 0.000 1.110 37 R CA 0.588 56.685 56.100 -0.005 0.000 0.973 37 R CB -0.187 30.108 30.300 -0.008 0.000 0.869 37 R HN 0.100 nan 8.270 nan 0.000 0.440 38 L N 0.436 121.649 121.223 -0.017 0.000 2.046 38 L HA -0.228 4.117 4.340 0.008 0.000 0.208 38 L C 2.552 179.405 176.870 -0.028 0.000 1.077 38 L CA 1.581 56.397 54.840 -0.039 0.000 0.747 38 L CB -0.496 41.550 42.059 -0.022 0.000 0.896 38 L HN 0.374 nan 8.230 nan 0.000 0.432 39 Q N -0.351 119.448 119.800 -0.002 0.000 2.061 39 Q HA -0.222 4.123 4.340 0.008 0.000 0.204 39 Q C 2.431 178.439 176.000 0.013 0.000 0.984 39 Q CA 1.742 57.551 55.803 0.009 0.000 0.846 39 Q CB -0.284 28.463 28.738 0.015 0.000 0.902 39 Q HN 0.572 nan 8.270 nan 0.000 0.421 40 A N 0.810 123.637 122.820 0.011 0.000 1.902 40 A HA -0.158 4.167 4.320 0.008 0.000 0.217 40 A C 2.074 179.676 177.584 0.030 0.000 1.181 40 A CA 1.132 53.180 52.037 0.019 0.000 0.623 40 A CB -0.656 18.352 19.000 0.013 0.000 0.818 40 A HN 0.282 nan 8.150 nan 0.000 0.443 41 L N -0.868 120.365 121.223 0.017 0.000 2.056 41 L HA -0.170 4.175 4.340 0.008 0.000 0.207 41 L C 3.071 179.985 176.870 0.074 0.000 1.078 41 L CA 1.038 55.899 54.840 0.034 0.000 0.749 41 L CB -0.534 41.512 42.059 -0.022 0.000 0.901 41 L HN 0.428 nan 8.230 nan 0.000 0.433 42 A N 0.018 122.851 122.820 0.021 0.000 1.930 42 A HA -0.115 4.210 4.320 0.008 0.000 0.217 42 A C 2.543 180.199 177.584 0.120 0.000 1.175 42 A CA 1.563 53.625 52.037 0.042 0.000 0.627 42 A CB -0.643 18.351 19.000 -0.011 0.000 0.815 42 A HN 0.381 nan 8.150 nan 0.000 0.443 43 A N -0.390 122.480 122.820 0.083 0.000 1.902 43 A HA -0.194 4.131 4.320 0.008 0.000 0.217 43 A C 2.032 179.672 177.584 0.093 0.000 1.181 43 A CA 1.812 53.896 52.037 0.077 0.000 0.623 43 A CB -0.500 18.529 19.000 0.049 0.000 0.818 43 A HN 0.649 nan 8.150 nan 0.000 0.443 44 E N -1.349 118.911 120.200 0.101 0.000 2.152 44 E HA -0.172 4.182 4.350 0.008 0.000 0.192 44 E C 1.847 178.517 176.600 0.117 0.000 0.983 44 E CA 0.636 57.088 56.400 0.086 0.000 0.818 44 E CB -0.231 29.512 29.700 0.072 0.000 0.758 44 E HN 0.807 nan 8.360 nan 0.000 0.467 45 W N 1.308 122.599 121.300 -0.016 0.000 2.338 45 W HA -0.219 4.446 4.660 0.008 0.000 0.304 45 W C 1.644 178.162 176.519 -0.002 0.000 1.212 45 W CA 1.122 58.459 57.345 -0.014 0.000 1.264 45 W CB -0.297 29.149 29.460 -0.024 0.000 1.142 45 W HN 0.137 nan 8.180 nan 0.000 0.512 46 L N 0.446 121.810 121.223 0.236 0.000 2.042 46 L HA -0.302 4.043 4.340 0.008 0.000 0.210 46 L C 2.710 179.601 176.870 0.035 0.000 1.076 46 L CA 1.686 56.607 54.840 0.135 0.000 0.749 46 L CB -0.998 41.132 42.059 0.118 0.000 0.893 46 L HN 0.048 nan 8.230 nan 0.000 0.432 47 Q N -0.676 119.135 119.800 0.019 0.000 2.046 47 Q HA -0.157 4.188 4.340 0.008 0.000 0.200 47 Q C 2.345 178.310 176.000 -0.059 0.000 0.975 47 Q CA 1.407 57.203 55.803 -0.013 0.000 0.836 47 Q CB -0.226 28.509 28.738 -0.004 0.000 0.896 47 Q HN 0.347 nan 8.270 nan 0.000 0.428 48 V N 2.120 121.968 119.914 -0.110 0.000 2.490 48 V HA -0.222 3.903 4.120 0.008 0.000 0.250 48 V C 2.164 178.140 176.094 -0.198 0.000 1.061 48 V CA 1.691 63.887 62.300 -0.174 0.000 1.064 48 V CB -0.752 30.913 31.823 -0.264 0.000 0.670 48 V HN 0.483 nan 8.190 nan 0.000 0.461 49 I N -1.472 118.970 120.570 -0.213 0.000 3.564 49 I HA 0.409 4.584 4.170 0.008 0.000 0.294 49 I C 1.387 177.460 176.117 -0.073 0.000 1.289 49 I CA 0.907 62.110 61.300 -0.160 0.000 1.325 49 I CB -0.436 37.479 38.000 -0.143 0.000 1.039 49 I HN 0.335 nan 8.210 nan 0.000 0.474 50 G N 0.736 109.501 108.800 -0.059 0.000 2.144 50 G HA2 -0.186 3.779 3.960 0.008 0.000 0.218 50 G HA3 -0.186 3.779 3.960 0.008 0.000 0.218 50 G C -0.029 174.865 174.900 -0.010 0.000 0.988 50 G CA -0.179 44.902 45.100 -0.030 0.000 0.659 50 G HN 0.446 nan 8.290 nan 0.000 0.522 51 E N -0.014 120.185 120.200 -0.001 0.000 2.267 51 E HA 0.512 4.867 4.350 0.008 0.000 0.258 51 E C -0.910 175.699 176.600 0.015 0.000 1.074 51 E CA -0.559 55.851 56.400 0.016 0.000 0.915 51 E CB 1.248 30.969 29.700 0.036 0.000 1.186 51 E HN 0.129 nan 8.360 nan 0.000 0.439 52 D N 0.622 121.034 120.400 0.020 0.000 2.461 52 D HA 0.276 4.921 4.640 0.008 0.000 0.240 52 D C -2.098 174.216 176.300 0.023 0.000 1.094 52 D CA -2.219 51.791 54.000 0.017 0.000 0.868 52 D CB 1.333 42.141 40.800 0.013 0.000 1.062 52 D HN -0.086 nan 8.370 nan 0.000 0.530 53 P HA 0.008 nan 4.420 nan 0.000 0.223 53 P C 1.215 178.528 177.300 0.023 0.000 1.144 53 P CA 0.727 63.845 63.100 0.030 0.000 0.783 53 P CB 0.390 32.109 31.700 0.033 0.000 0.771 54 G N -0.264 108.547 108.800 0.018 0.000 2.712 54 G HA2 -0.098 3.867 3.960 0.008 0.000 0.212 54 G HA3 -0.098 3.867 3.960 0.008 0.000 0.212 54 G C 0.566 175.473 174.900 0.012 0.000 1.142 54 G CA -0.285 44.823 45.100 0.014 0.000 0.789 54 G HN 0.332 nan 8.290 nan 0.000 0.535 55 R N 0.449 120.957 120.500 0.014 0.000 2.594 55 R HA 0.312 4.657 4.340 0.008 0.000 0.272 55 R C 1.012 177.319 176.300 0.012 0.000 1.074 55 R CA 0.131 56.238 56.100 0.012 0.000 1.105 55 R CB 0.983 31.290 30.300 0.013 0.000 1.008 55 R HN 0.168 nan 8.270 nan 0.000 0.472 56 E N 2.412 122.618 120.200 0.009 0.000 2.108 56 E HA -0.238 4.117 4.350 0.008 0.000 0.203 56 E C 1.752 178.357 176.600 0.009 0.000 1.022 56 E CA 2.174 58.578 56.400 0.008 0.000 0.823 56 E CB -0.496 29.207 29.700 0.005 0.000 0.744 56 E HN 0.936 nan 8.360 nan 0.000 0.456 57 G N -0.070 108.736 108.800 0.010 0.000 2.509 57 G HA2 -0.143 3.822 3.960 0.008 0.000 0.218 57 G HA3 -0.143 3.822 3.960 0.008 0.000 0.218 57 G C 1.304 176.214 174.900 0.016 0.000 1.124 57 G CA 0.489 45.596 45.100 0.011 0.000 0.776 57 G HN 0.250 nan 8.290 nan 0.000 0.547 58 L N -0.205 121.029 121.223 0.019 0.000 2.766 58 L HA 0.340 4.685 4.340 0.008 0.000 0.242 58 L C 2.264 179.148 176.870 0.023 0.000 1.136 58 L CA -0.262 54.594 54.840 0.026 0.000 0.933 58 L CB 0.081 42.160 42.059 0.033 0.000 1.241 58 L HN 0.106 nan 8.230 nan 0.000 0.522 59 L N 0.355 121.589 121.223 0.017 0.000 1.997 59 L HA -0.277 4.068 4.340 0.008 0.000 0.216 59 L C 1.974 178.853 176.870 0.015 0.000 1.074 59 L CA 1.800 56.649 54.840 0.015 0.000 0.763 59 L CB -0.392 41.673 42.059 0.010 0.000 0.890 59 L HN 0.275 nan 8.230 nan 0.000 0.434 60 K N -1.146 119.261 120.400 0.013 0.000 2.417 60 K HA 0.062 4.387 4.320 0.008 0.000 0.196 60 K C 1.741 178.350 176.600 0.016 0.000 1.023 60 K CA 0.126 56.420 56.287 0.011 0.000 1.122 60 K CB 0.268 32.771 32.500 0.004 0.000 0.850 60 K HN 0.266 nan 8.250 nan 0.000 0.521 61 T N 1.701 116.269 114.554 0.023 0.000 2.708 61 T HA -0.090 4.265 4.350 0.008 0.000 0.266 61 T C -1.072 173.650 174.700 0.037 0.000 1.037 61 T CA 1.120 63.239 62.100 0.031 0.000 1.146 61 T CB -0.768 68.124 68.868 0.041 0.000 0.865 61 T HN 0.124 nan 8.240 nan 0.000 0.435 62 P HA -0.095 nan 4.420 nan 0.000 0.216 62 P C 1.464 178.783 177.300 0.031 0.000 1.150 62 P CA 1.097 64.218 63.100 0.035 0.000 0.843 62 P CB 0.006 31.726 31.700 0.033 0.000 0.787 63 E N -0.243 119.973 120.200 0.026 0.000 2.047 63 E HA -0.199 4.155 4.350 0.008 0.000 0.191 63 E C 2.089 178.706 176.600 0.029 0.000 0.987 63 E CA 0.964 57.379 56.400 0.024 0.000 0.799 63 E CB -0.125 29.584 29.700 0.015 0.000 0.752 63 E HN 0.078 nan 8.360 nan 0.000 0.449 64 R N 0.045 120.559 120.500 0.024 0.000 2.081 64 R HA -0.119 4.226 4.340 0.008 0.000 0.235 64 R C 2.491 178.820 176.300 0.048 0.000 1.131 64 R CA 1.461 57.572 56.100 0.019 0.000 0.960 64 R CB -0.316 29.988 30.300 0.006 0.000 0.856 64 R HN 0.137 nan 8.270 nan 0.000 0.436 65 V N 1.051 121.009 119.914 0.073 0.000 2.343 65 V HA -0.244 3.880 4.120 0.008 0.000 0.247 65 V C 2.464 178.678 176.094 0.200 0.000 1.051 65 V CA 1.936 64.324 62.300 0.146 0.000 1.036 65 V CB -0.730 31.155 31.823 0.103 0.000 0.654 65 V HN 0.411 nan 8.190 nan 0.000 0.451 66 A N -0.070 122.816 122.820 0.111 0.000 1.877 66 A HA -0.246 4.079 4.320 0.008 0.000 0.216 66 A C 2.301 179.968 177.584 0.138 0.000 1.186 66 A CA 2.046 54.148 52.037 0.108 0.000 0.620 66 A CB -0.438 18.595 19.000 0.054 0.000 0.822 66 A HN 0.544 nan 8.150 nan 0.000 0.443 67 K N -0.352 120.105 120.400 0.096 0.000 2.097 67 K HA -0.003 4.322 4.320 0.008 0.000 0.205 67 K C 2.294 178.953 176.600 0.099 0.000 1.050 67 K CA 0.974 57.309 56.287 0.081 0.000 0.938 67 K CB -0.300 32.219 32.500 0.032 0.000 0.718 67 K HN 0.444 nan 8.250 nan 0.000 0.442 68 A N 0.658 123.529 122.820 0.084 0.000 1.877 68 A HA -0.167 4.158 4.320 0.008 0.000 0.216 68 A C 1.732 179.338 177.584 0.037 0.000 1.186 68 A CA 1.187 53.239 52.037 0.024 0.000 0.620 68 A CB -0.877 18.105 19.000 -0.031 0.000 0.822 68 A HN 0.428 nan 8.150 nan 0.000 0.443 69 W N -0.328 120.996 121.300 0.040 0.000 2.425 69 W HA 0.074 4.740 4.660 0.010 0.000 0.277 69 W C 2.646 179.199 176.519 0.057 0.000 1.231 69 W CA 1.176 58.543 57.345 0.038 0.000 1.248 69 W CB -0.048 29.411 29.460 -0.002 0.000 1.117 69 W HN 0.406 nan 8.180 nan 0.000 0.568 70 A N -0.710 122.257 122.820 0.244 0.000 1.930 70 A HA -0.171 4.154 4.320 0.008 0.000 0.217 70 A C 1.752 179.413 177.584 0.129 0.000 1.175 70 A CA 1.334 53.472 52.037 0.170 0.000 0.627 70 A CB -1.105 17.977 19.000 0.136 0.000 0.815 70 A HN 0.343 nan 8.150 nan 0.000 0.443 71 F N 0.535 120.474 119.950 -0.018 0.000 2.163 71 F HA 0.000 4.532 4.527 0.007 0.000 0.297 71 F C 1.755 177.490 175.800 -0.108 0.000 1.094 71 F CA 1.354 59.315 58.000 -0.066 0.000 1.290 71 F CB -0.154 38.791 39.000 -0.091 0.000 1.017 71 F HN 0.098 nan 8.300 nan 0.000 0.483 72 L N -0.022 121.170 121.223 -0.051 0.000 2.362 72 L HA -0.120 4.225 4.340 0.008 0.000 0.219 72 L C 1.649 178.384 176.870 -0.225 0.000 1.134 72 L CA 1.552 56.250 54.840 -0.236 0.000 0.807 72 L CB -0.963 40.831 42.059 -0.443 0.000 0.927 72 L HN 0.359 nan 8.230 nan 0.000 0.447 73 T N -4.298 110.203 114.554 -0.088 0.000 3.132 73 T HA 0.082 4.437 4.350 0.008 0.000 0.274 73 T C 1.598 176.278 174.700 -0.033 0.000 1.011 73 T CA -0.548 61.559 62.100 0.011 0.000 0.899 73 T CB -0.008 69.050 68.868 0.318 0.000 1.089 73 T HN 0.350 nan 8.240 nan 0.000 0.543 74 R N 1.233 121.629 120.500 -0.174 0.000 2.241 74 R HA 0.071 4.416 4.340 0.008 0.000 0.224 74 R C 2.240 178.418 176.300 -0.204 0.000 1.101 74 R CA 1.395 57.391 56.100 -0.173 0.000 0.995 74 R CB -1.176 28.959 30.300 -0.276 0.000 0.870 74 R HN 0.355 nan 8.270 nan 0.000 0.463 75 G N 0.732 109.341 108.800 -0.318 0.000 2.450 75 G HA2 -0.271 3.694 3.960 0.008 0.000 0.220 75 G HA3 -0.271 3.694 3.960 0.008 0.000 0.220 75 G C 0.693 175.406 174.900 -0.310 0.000 1.130 75 G CA 0.561 45.432 45.100 -0.381 0.000 0.760 75 G HN 0.351 nan 8.290 nan 0.000 0.557 76 Y N 0.577 120.794 120.300 -0.138 0.000 2.333 76 Y HA 0.014 4.569 4.550 0.009 0.000 0.290 76 Y C 2.789 178.631 175.900 -0.096 0.000 1.144 76 Y CA 0.990 59.032 58.100 -0.097 0.000 1.228 76 Y CB -0.020 38.413 38.460 -0.045 0.000 0.985 76 Y HN 0.106 nan 8.280 nan 0.000 0.542 77 R N 0.041 120.574 120.500 0.054 0.000 2.359 77 R HA 0.107 4.451 4.340 0.008 0.000 0.231 77 R C 0.083 176.353 176.300 -0.049 0.000 0.913 77 R CA -0.000 56.103 56.100 0.005 0.000 1.075 77 R CB 0.097 30.404 30.300 0.011 0.000 1.087 77 R HN 0.373 nan 8.270 nan 0.000 0.515 78 Q N 0.729 120.467 119.800 -0.103 0.000 2.205 78 Q HA 0.352 4.697 4.340 0.008 0.000 0.249 78 Q C -0.384 175.543 176.000 -0.122 0.000 0.948 78 Q CA -0.503 55.224 55.803 -0.127 0.000 0.895 78 Q CB 1.661 30.287 28.738 -0.187 0.000 1.249 78 Q HN -0.009 nan 8.270 nan 0.000 0.458 79 R N 1.373 121.814 120.500 -0.100 0.000 2.494 79 R HA 0.167 4.512 4.340 0.008 0.000 0.305 79 R C 0.513 176.763 176.300 -0.084 0.000 0.959 79 R CA -0.523 55.530 56.100 -0.078 0.000 0.864 79 R CB 1.212 31.481 30.300 -0.052 0.000 1.159 79 R HN 0.532 nan 8.270 nan 0.000 0.446 80 L N 3.640 124.823 121.223 -0.067 0.000 2.043 80 L HA -0.253 4.092 4.340 0.008 0.000 0.212 80 L C 2.192 179.026 176.870 -0.060 0.000 1.075 80 L CA 1.987 56.797 54.840 -0.050 0.000 0.752 80 L CB -0.267 41.796 42.059 0.007 0.000 0.891 80 L HN 0.680 nan 8.230 nan 0.000 0.432 81 E N -0.555 119.613 120.200 -0.054 0.000 2.110 81 E HA -0.256 4.099 4.350 0.008 0.000 0.193 81 E C 1.843 178.403 176.600 -0.066 0.000 0.988 81 E CA 1.721 58.084 56.400 -0.061 0.000 0.804 81 E CB -0.596 29.074 29.700 -0.049 0.000 0.745 81 E HN 0.692 nan 8.360 nan 0.000 0.458 82 E N 0.845 121.008 120.200 -0.062 0.000 2.112 82 E HA -0.043 4.312 4.350 0.008 0.000 0.190 82 E C 2.336 178.895 176.600 -0.068 0.000 0.979 82 E CA 0.817 57.181 56.400 -0.060 0.000 0.814 82 E CB 0.091 29.759 29.700 -0.054 0.000 0.762 82 E HN 0.039 nan 8.360 nan 0.000 0.460 83 V N 1.011 120.878 119.914 -0.079 0.000 2.343 83 V HA -0.208 3.917 4.120 0.008 0.000 0.247 83 V C 2.225 178.265 176.094 -0.089 0.000 1.051 83 V CA 1.308 63.557 62.300 -0.085 0.000 1.036 83 V CB -0.173 31.590 31.823 -0.100 0.000 0.654 83 V HN 0.136 nan 8.190 nan 0.000 0.451 84 V N -0.470 119.382 119.914 -0.104 0.000 2.719 84 V HA 0.169 4.294 4.120 0.008 0.000 0.252 84 V C 1.771 177.790 176.094 -0.125 0.000 1.065 84 V CA 1.295 63.514 62.300 -0.136 0.000 1.086 84 V CB -0.854 30.875 31.823 -0.158 0.000 0.700 84 V HN 0.745 nan 8.190 nan 0.000 0.467 85 G N 0.713 109.454 108.800 -0.098 0.000 2.565 85 G HA2 -0.229 3.736 3.960 0.008 0.000 0.295 85 G HA3 -0.229 3.736 3.960 0.008 0.000 0.295 85 G C 0.800 175.635 174.900 -0.109 0.000 1.165 85 G CA 0.242 45.291 45.100 -0.085 0.000 0.977 85 G HN 1.198 nan 8.290 nan 0.000 0.546 86 G N -0.368 108.356 108.800 -0.127 0.000 3.979 86 G HA2 0.640 4.605 3.960 0.008 0.000 0.287 86 G HA3 0.640 4.605 3.960 0.008 0.000 0.287 86 G C 0.526 175.252 174.900 -0.291 0.000 1.011 86 G CA 1.267 46.268 45.100 -0.165 0.000 0.818 86 G HN 1.836 nan 8.290 nan 0.000 0.470 87 A N 0.995 123.622 122.820 -0.322 0.000 3.046 87 A HA 0.552 4.877 4.320 0.008 0.000 0.259 87 A C -0.250 176.822 177.584 -0.853 0.000 1.843 87 A CA 0.078 51.767 52.037 -0.580 0.000 1.451 87 A CB -0.440 18.438 19.000 -0.203 0.000 1.025 87 A HN 0.287 nan 8.150 nan 0.000 0.625 88 V N 2.102 121.463 119.914 -0.921 0.000 2.409 88 V HA 0.514 4.639 4.120 0.008 0.000 0.290 88 V C -0.781 174.910 176.094 -0.672 0.000 1.017 88 V CA -0.418 61.509 62.300 -0.622 0.000 0.841 88 V CB 0.706 32.339 31.823 -0.315 0.000 1.003 88 V HN 0.539 nan 8.190 nan 0.000 0.426 89 F N 4.535 124.488 119.950 0.006 0.000 2.541 89 F HA 0.697 5.228 4.527 0.008 0.000 0.331 89 F C -2.308 173.510 175.800 0.031 0.000 1.057 89 F CA -3.163 54.848 58.000 0.018 0.000 0.975 89 F CB 0.906 39.921 39.000 0.025 0.000 1.246 89 F HN 0.242 nan 8.300 nan 0.000 0.484 90 P HA 0.192 nan 4.420 nan 0.000 0.271 90 P C -0.902 176.481 177.300 0.139 0.000 1.216 90 P CA -0.207 62.975 63.100 0.136 0.000 0.771 90 P CB 0.502 32.265 31.700 0.105 0.000 0.864 91 A N 3.525 126.413 122.820 0.114 0.000 2.540 91 A HA 0.012 4.336 4.320 0.008 0.000 0.239 91 A C 1.230 178.858 177.584 0.072 0.000 1.061 91 A CA 0.296 52.396 52.037 0.105 0.000 0.758 91 A CB -0.015 19.040 19.000 0.091 0.000 0.991 91 A HN 0.537 nan 8.150 nan 0.000 0.502 92 E N 1.185 121.421 120.200 0.060 0.000 2.400 92 E HA 0.171 4.526 4.350 0.008 0.000 0.195 92 E C 0.938 177.552 176.600 0.023 0.000 1.012 92 E CA 1.025 57.447 56.400 0.035 0.000 0.875 92 E CB 0.554 30.269 29.700 0.025 0.000 0.859 92 E HN 0.836 nan 8.360 nan 0.000 0.498 93 G N 0.063 108.875 108.800 0.021 0.000 2.682 93 G HA2 0.241 4.206 3.960 0.008 0.000 0.303 93 G HA3 0.241 4.206 3.960 0.008 0.000 0.303 93 G C 0.077 174.982 174.900 0.008 0.000 1.341 93 G CA 0.139 45.245 45.100 0.011 0.000 0.784 93 G HN 0.013 nan 8.290 nan 0.000 0.497 94 S N -1.063 114.638 115.700 0.002 0.000 2.523 94 S HA 0.263 4.738 4.470 0.008 0.000 0.217 94 S C 0.313 174.906 174.600 -0.013 0.000 0.996 94 S CA -0.046 58.155 58.200 0.002 0.000 0.921 94 S CB 0.276 63.481 63.200 0.009 0.000 0.829 94 S HN 0.427 nan 8.310 nan 0.000 0.495 95 E N 1.732 121.919 120.200 -0.023 0.000 2.392 95 E HA 0.154 4.509 4.350 0.008 0.000 0.259 95 E C -0.085 176.472 176.600 -0.071 0.000 1.108 95 E CA -0.272 56.110 56.400 -0.029 0.000 0.916 95 E CB 0.415 30.105 29.700 -0.017 0.000 0.989 95 E HN 0.437 nan 8.360 nan 0.000 0.432 96 M N 1.566 121.137 119.600 -0.048 0.000 2.248 96 M HA 0.024 4.509 4.480 0.008 0.000 0.345 96 M C -0.917 175.294 176.300 -0.149 0.000 1.243 96 M CA 0.059 55.318 55.300 -0.069 0.000 1.090 96 M CB 0.415 33.044 32.600 0.050 0.000 1.683 96 M HN 0.076 nan 8.290 nan 0.000 0.450 97 V N 6.025 125.755 119.914 -0.306 0.000 2.417 97 V HA 0.473 4.598 4.120 0.008 0.000 0.291 97 V C -0.588 175.412 176.094 -0.156 0.000 1.024 97 V CA -0.717 61.423 62.300 -0.267 0.000 0.861 97 V CB 1.709 33.297 31.823 -0.392 0.000 0.985 97 V HN 0.686 nan 8.190 nan 0.000 0.436 98 V N 5.545 125.408 119.914 -0.085 0.000 2.444 98 V HA 0.440 4.565 4.120 0.008 0.000 0.294 98 V C -0.319 175.766 176.094 -0.015 0.000 1.022 98 V CA -0.602 61.700 62.300 0.003 0.000 0.850 98 V CB 1.973 33.831 31.823 0.058 0.000 0.992 98 V HN 0.583 nan 8.190 nan 0.000 0.426 99 V N 6.537 126.423 119.914 -0.046 0.000 2.293 99 V HA 0.412 4.537 4.120 0.008 0.000 0.275 99 V C 0.237 176.372 176.094 0.067 0.000 1.021 99 V CA -0.703 61.573 62.300 -0.040 0.000 0.815 99 V CB 1.067 32.775 31.823 -0.192 0.000 1.025 99 V HN 0.968 nan 8.190 nan 0.000 0.448 100 K N 2.451 122.929 120.400 0.131 0.000 2.211 100 K HA 0.812 5.137 4.320 0.008 0.000 0.237 100 K C 0.755 177.505 176.600 0.249 0.000 1.002 100 K CA -0.269 56.190 56.287 0.287 0.000 0.885 100 K CB 1.630 34.275 32.500 0.241 0.000 1.136 100 K HN 0.784 nan 8.250 nan 0.000 0.448 101 G N -0.033 108.978 108.800 0.352 0.000 2.198 101 G HA2 -0.220 3.745 3.960 0.008 0.000 0.260 101 G HA3 -0.220 3.745 3.960 0.008 0.000 0.260 101 G C -0.175 174.769 174.900 0.072 0.000 1.025 101 G CA 0.065 45.267 45.100 0.170 0.000 0.769 101 G HN 0.376 nan 8.290 nan 0.000 0.507 102 V N 2.748 122.681 119.914 0.033 0.000 2.381 102 V HA 0.247 4.371 4.120 0.008 0.000 0.257 102 V C 1.128 177.264 176.094 0.070 0.000 1.057 102 V CA -0.158 62.178 62.300 0.060 0.000 1.013 102 V CB 0.607 32.472 31.823 0.069 0.000 1.069 102 V HN 0.606 nan 8.190 nan 0.000 0.484 103 E N 6.145 126.385 120.200 0.066 0.000 2.415 103 E HA 0.184 4.539 4.350 0.008 0.000 0.262 103 E C -0.694 175.946 176.600 0.067 0.000 1.038 103 E CA -0.141 56.268 56.400 0.015 0.000 0.921 103 E CB 1.071 30.763 29.700 -0.014 0.000 0.950 103 E HN 0.522 nan 8.360 nan 0.000 0.438 104 F N 0.453 120.268 119.950 -0.225 0.000 2.626 104 F HA 0.684 5.215 4.527 0.008 0.000 0.311 104 F C -1.968 173.574 175.800 -0.430 0.000 1.088 104 F CA -1.299 56.588 58.000 -0.189 0.000 0.949 104 F CB 1.343 40.264 39.000 -0.132 0.000 1.322 104 F HN 0.294 nan 8.300 nan 0.000 0.461 105 Y N 0.920 121.128 120.300 -0.152 0.000 2.421 105 Y HA 0.652 5.207 4.550 0.008 0.000 0.339 105 Y C -0.003 175.779 175.900 -0.196 0.000 0.996 105 Y CA -0.713 57.211 58.100 -0.294 0.000 1.046 105 Y CB 2.234 40.556 38.460 -0.231 0.000 1.226 105 Y HN 0.978 nan 8.280 nan 0.000 0.445 106 S N 2.336 117.871 115.700 -0.275 0.000 2.794 106 S HA 0.772 5.247 4.470 0.008 0.000 0.299 106 S C -1.717 172.698 174.600 -0.308 0.000 1.179 106 S CA -0.709 57.266 58.200 -0.375 0.000 0.838 106 S CB 1.249 64.056 63.200 -0.656 0.000 1.206 106 S HN 0.505 nan 8.310 nan 0.000 0.523 107 M N 2.389 121.940 119.600 -0.082 0.000 2.259 107 M HA 0.335 4.820 4.480 0.008 0.000 0.304 107 M C -0.503 176.076 176.300 0.465 0.000 1.019 107 M CA -0.538 54.868 55.300 0.177 0.000 0.922 107 M CB 0.665 33.320 32.600 0.091 0.000 1.600 107 M HN 0.930 nan 8.290 nan 0.000 0.433 108 C N 1.943 121.616 119.300 0.621 0.000 2.632 108 C HA 0.220 4.685 4.460 0.008 0.000 0.415 108 C C 1.537 176.740 174.990 0.355 0.000 1.332 108 C CA -0.412 58.942 59.018 0.561 0.000 1.874 108 C CB -0.626 27.437 27.740 0.538 0.000 2.596 108 C HN 1.057 nan 8.230 nan 0.000 0.590 109 E N 1.280 121.589 120.200 0.182 0.000 2.338 109 E HA -0.226 4.129 4.350 0.008 0.000 0.197 109 E C 0.987 177.527 176.600 -0.099 0.000 1.007 109 E CA 1.598 58.005 56.400 0.012 0.000 0.849 109 E CB -0.372 29.267 29.700 -0.101 0.000 0.774 109 E HN 0.967 nan 8.360 nan 0.000 0.506 110 H N -0.291 118.832 119.070 0.087 0.000 2.372 110 H HA 0.073 4.634 4.556 0.008 0.000 0.301 110 H C 0.893 176.057 175.328 -0.273 0.000 1.065 110 H CA 1.732 57.715 56.048 -0.109 0.000 1.364 110 H CB 0.082 29.744 29.762 -0.167 0.000 1.406 110 H HN 0.356 nan 8.280 nan 0.000 0.521 111 H N -0.877 118.358 119.070 0.274 0.000 3.170 111 H HA 0.311 4.873 4.556 0.009 0.000 0.264 111 H C 0.099 175.564 175.328 0.227 0.000 1.113 111 H CA -0.035 56.147 56.048 0.224 0.000 1.194 111 H CB 0.915 30.804 29.762 0.211 0.000 1.553 111 H HN -0.014 nan 8.280 nan 0.000 0.538 112 L N 0.750 122.184 121.223 0.353 0.000 3.717 112 L HA -0.227 4.118 4.340 0.008 0.000 0.411 112 L C -0.999 176.108 176.870 0.395 0.000 1.233 112 L CA 0.356 55.430 54.840 0.390 0.000 0.917 112 L CB -1.896 40.351 42.059 0.313 0.000 1.902 112 L HN 0.253 nan 8.230 nan 0.000 0.894 113 L N -0.346 121.096 121.223 0.366 0.000 2.342 113 L HA 0.627 4.972 4.340 0.008 0.000 0.271 113 L C -2.038 175.012 176.870 0.300 0.000 1.008 113 L CA -1.946 53.072 54.840 0.297 0.000 0.818 113 L CB 1.856 44.072 42.059 0.261 0.000 1.296 113 L HN -0.254 nan 8.230 nan 0.000 0.427 114 P HA 0.096 nan 4.420 nan 0.000 0.268 114 P C -1.282 176.229 177.300 0.353 0.000 1.205 114 P CA 0.133 63.367 63.100 0.224 0.000 0.771 114 P CB 0.269 32.064 31.700 0.158 0.000 0.858 115 F N 2.519 122.549 119.950 0.133 0.000 2.561 115 F HA 0.819 5.350 4.527 0.006 0.000 0.313 115 F C -1.375 174.345 175.800 -0.133 0.000 1.126 115 F CA -1.387 56.532 58.000 -0.134 0.000 0.918 115 F CB 1.212 39.911 39.000 -0.502 0.000 1.199 115 F HN 0.258 nan 8.300 nan 0.000 0.444 116 F N 0.830 120.503 119.950 -0.461 0.000 2.685 116 F HA 1.048 5.579 4.527 0.005 0.000 0.315 116 F C -0.105 175.128 175.800 -0.944 0.000 1.126 116 F CA -0.899 56.438 58.000 -1.105 0.000 0.950 116 F CB 1.468 39.886 39.000 -0.971 0.000 1.360 116 F HN 1.012 nan 8.300 nan 0.000 0.469 117 G N 0.950 109.063 108.800 -1.145 0.000 2.601 117 G HA2 0.409 4.374 3.960 0.008 0.000 0.080 117 G HA3 0.409 4.374 3.960 0.008 0.000 0.080 117 G C -1.933 172.846 174.900 -0.201 0.000 1.046 117 G CA -0.930 43.901 45.100 -0.449 0.000 1.143 117 G HN 0.715 nan 8.290 nan 0.000 0.507 118 K N -0.735 119.747 120.400 0.138 0.000 2.477 118 K HA 0.710 5.035 4.320 0.008 0.000 0.255 118 K C -1.480 175.089 176.600 -0.052 0.000 0.952 118 K CA -0.739 55.590 56.287 0.070 0.000 0.826 118 K CB 3.197 35.644 32.500 -0.089 0.000 1.331 118 K HN 0.331 nan 8.250 nan 0.000 0.437 119 V N 2.371 122.167 119.914 -0.197 0.000 2.540 119 V HA 0.348 4.473 4.120 0.008 0.000 0.302 119 V C -0.870 175.005 176.094 -0.366 0.000 1.035 119 V CA -0.898 61.239 62.300 -0.271 0.000 0.873 119 V CB 1.514 33.249 31.823 -0.146 0.000 0.992 119 V HN 0.697 nan 8.190 nan 0.000 0.428 120 H N 4.891 124.016 119.070 0.091 0.000 2.505 120 H HA 0.635 5.196 4.556 0.007 0.000 0.338 120 H C -0.822 174.634 175.328 0.213 0.000 1.057 120 H CA -0.476 55.650 56.048 0.130 0.000 1.202 120 H CB 2.199 32.021 29.762 0.100 0.000 1.466 120 H HN 0.469 nan 8.280 nan 0.000 0.499 121 I N 1.538 122.236 120.570 0.213 0.000 2.509 121 I HA 0.511 4.686 4.170 0.008 0.000 0.293 121 I C 0.463 176.532 176.117 -0.080 0.000 1.020 121 I CA -0.649 60.649 61.300 -0.004 0.000 1.088 121 I CB 2.426 40.254 38.000 -0.287 0.000 1.267 121 I HN 0.604 nan 8.210 nan 0.000 0.430 122 G N 4.640 113.144 108.800 -0.493 0.000 2.638 122 G HA2 0.722 4.687 3.960 0.008 0.000 0.302 122 G HA3 0.722 4.687 3.960 0.008 0.000 0.302 122 G C -1.850 172.695 174.900 -0.591 0.000 1.365 122 G CA -0.473 44.286 45.100 -0.568 0.000 0.987 122 G HN 0.646 nan 8.290 nan 0.000 0.495 123 Y N -0.509 119.590 120.300 -0.334 0.000 2.624 123 Y HA 0.748 5.302 4.550 0.008 0.000 0.334 123 Y C -1.715 174.242 175.900 0.094 0.000 1.155 123 Y CA -1.663 56.268 58.100 -0.280 0.000 1.046 123 Y CB 1.342 39.658 38.460 -0.240 0.000 1.316 123 Y HN 0.476 nan 8.280 nan 0.000 0.457 124 I N 3.934 124.621 120.570 0.193 0.000 2.382 124 I HA 0.422 4.597 4.170 0.008 0.000 0.286 124 I C -2.553 173.659 176.117 0.159 0.000 1.002 124 I CA -2.361 58.989 61.300 0.084 0.000 1.135 124 I CB 2.018 40.123 38.000 0.176 0.000 1.288 124 I HN 0.395 nan 8.210 nan 0.000 0.448 125 P HA 0.037 nan 4.420 nan 0.000 0.270 125 P C -0.737 176.645 177.300 0.136 0.000 1.223 125 P CA -0.035 63.195 63.100 0.217 0.000 0.785 125 P CB 0.618 32.415 31.700 0.162 0.000 0.923 126 D N 0.506 120.982 120.400 0.128 0.000 2.613 126 D HA 0.322 4.967 4.640 0.008 0.000 0.312 126 D C 1.001 177.343 176.300 0.070 0.000 1.202 126 D CA -0.017 54.032 54.000 0.082 0.000 0.825 126 D CB -0.934 39.908 40.800 0.069 0.000 1.113 126 D HN 0.544 nan 8.370 nan 0.000 0.502 127 G N 1.841 110.685 108.800 0.073 0.000 2.199 127 G HA2 -0.251 3.714 3.960 0.008 0.000 0.254 127 G HA3 -0.251 3.714 3.960 0.008 0.000 0.254 127 G C 0.261 175.207 174.900 0.076 0.000 0.982 127 G CA 0.193 45.331 45.100 0.064 0.000 0.632 127 G HN 0.445 nan 8.290 nan 0.000 0.529 128 K N 0.271 120.730 120.400 0.099 0.000 2.501 128 K HA 0.656 4.981 4.320 0.008 0.000 0.252 128 K C -0.084 176.623 176.600 0.179 0.000 0.934 128 K CA -0.759 55.589 56.287 0.101 0.000 0.797 128 K CB 2.313 34.834 32.500 0.035 0.000 1.270 128 K HN 0.463 nan 8.250 nan 0.000 0.431 129 I N -0.358 120.335 120.570 0.205 0.000 2.693 129 I HA 0.560 4.735 4.170 0.008 0.000 0.303 129 I C -1.015 175.218 176.117 0.193 0.000 1.025 129 I CA -1.373 60.123 61.300 0.327 0.000 1.086 129 I CB 1.378 39.596 38.000 0.364 0.000 1.268 129 I HN 0.367 nan 8.210 nan 0.000 0.440 130 L N 3.013 124.331 121.223 0.157 0.000 2.334 130 L HA 0.725 5.070 4.340 0.008 0.000 0.275 130 L C 0.563 177.499 176.870 0.109 0.000 1.036 130 L CA 0.137 54.920 54.840 -0.095 0.000 0.807 130 L CB 1.601 43.315 42.059 -0.574 0.000 1.231 130 L HN 0.840 nan 8.230 nan 0.000 0.438 131 G N 4.273 113.127 108.800 0.090 0.000 2.313 131 G HA2 0.194 4.159 3.960 0.008 0.000 0.250 131 G HA3 0.194 4.159 3.960 0.008 0.000 0.250 131 G C 0.954 175.944 174.900 0.150 0.000 1.281 131 G CA -0.309 44.964 45.100 0.288 0.000 0.917 131 G HN 0.858 nan 8.290 nan 0.000 0.501 132 L N 2.527 123.903 121.223 0.255 0.000 2.021 132 L HA -0.264 4.081 4.340 0.008 0.000 0.215 132 L C 3.206 180.245 176.870 0.281 0.000 1.074 132 L CA 2.103 57.147 54.840 0.340 0.000 0.760 132 L CB -0.601 41.605 42.059 0.246 0.000 0.889 132 L HN 0.732 nan 8.230 nan 0.000 0.433 133 S N -0.818 114.978 115.700 0.159 0.000 2.442 133 S HA -0.131 4.344 4.470 0.008 0.000 0.236 133 S C 1.849 176.489 174.600 0.067 0.000 1.007 133 S CA 0.635 58.904 58.200 0.114 0.000 0.965 133 S CB -0.222 63.026 63.200 0.080 0.000 0.773 133 S HN 0.309 nan 8.310 nan 0.000 0.504 134 K N 0.805 121.194 120.400 -0.018 0.000 2.283 134 K HA 0.108 4.433 4.320 0.008 0.000 0.202 134 K C 1.392 177.908 176.600 -0.140 0.000 1.048 134 K CA 0.640 56.851 56.287 -0.126 0.000 0.948 134 K CB -0.777 31.579 32.500 -0.240 0.000 0.742 134 K HN 0.490 nan 8.250 nan 0.000 0.458 135 F N 1.348 121.304 119.950 0.011 0.000 2.146 135 F HA -0.119 4.414 4.527 0.010 0.000 0.298 135 F C 2.440 178.251 175.800 0.018 0.000 1.096 135 F CA 1.154 59.156 58.000 0.004 0.000 1.275 135 F CB -0.741 38.271 39.000 0.021 0.000 1.008 135 F HN 0.006 nan 8.300 nan 0.000 0.480 136 A N 0.014 122.961 122.820 0.212 0.000 1.930 136 A HA -0.144 4.181 4.320 0.008 0.000 0.217 136 A C 2.306 179.939 177.584 0.081 0.000 1.175 136 A CA 1.237 53.355 52.037 0.136 0.000 0.627 136 A CB -0.552 18.520 19.000 0.120 0.000 0.815 136 A HN 0.293 nan 8.150 nan 0.000 0.443 137 R N -0.590 119.937 120.500 0.045 0.000 2.115 137 R HA 0.017 4.362 4.340 0.008 0.000 0.230 137 R C 1.882 178.174 176.300 -0.014 0.000 1.111 137 R CA 1.391 57.489 56.100 -0.002 0.000 0.976 137 R CB -0.412 29.871 30.300 -0.029 0.000 0.870 137 R HN 0.556 nan 8.270 nan 0.000 0.445 138 I N 0.146 120.730 120.570 0.024 0.000 2.286 138 I HA -0.229 3.946 4.170 0.008 0.000 0.245 138 I C 2.236 178.448 176.117 0.158 0.000 1.104 138 I CA 0.953 62.304 61.300 0.085 0.000 1.397 138 I CB -0.187 37.878 38.000 0.108 0.000 1.072 138 I HN -0.048 nan 8.210 nan 0.000 0.417 139 V N 0.969 120.957 119.914 0.123 0.000 2.287 139 V HA -0.328 3.797 4.120 0.008 0.000 0.248 139 V C 2.064 178.196 176.094 0.063 0.000 1.053 139 V CA 2.130 64.489 62.300 0.097 0.000 1.027 139 V CB -0.661 31.208 31.823 0.077 0.000 0.646 139 V HN 0.409 nan 8.190 nan 0.000 0.447 140 D N -0.760 119.655 120.400 0.025 0.000 2.178 140 D HA -0.198 4.447 4.640 0.008 0.000 0.201 140 D C 2.018 178.230 176.300 -0.147 0.000 0.980 140 D CA 1.412 55.388 54.000 -0.040 0.000 0.842 140 D CB -0.294 40.478 40.800 -0.047 0.000 0.948 140 D HN 0.425 nan 8.370 nan 0.000 0.472 141 M N -0.769 118.714 119.600 -0.194 0.000 2.159 141 M HA -0.179 4.306 4.480 0.008 0.000 0.263 141 M C 1.224 177.179 176.300 -0.575 0.000 1.063 141 M CA 1.495 56.543 55.300 -0.419 0.000 1.110 141 M CB -0.004 32.272 32.600 -0.540 0.000 1.374 141 M HN -0.095 nan 8.290 nan 0.000 0.411 142 F N -0.579 119.293 119.950 -0.131 0.000 2.619 142 F HA 0.258 4.790 4.527 0.008 0.000 0.293 142 F C 2.378 178.087 175.800 -0.152 0.000 1.119 142 F CA 0.666 58.584 58.000 -0.138 0.000 1.445 142 F CB -0.604 38.336 39.000 -0.099 0.000 1.119 142 F HN 0.173 nan 8.300 nan 0.000 0.573 143 A N 0.204 123.018 122.820 -0.009 0.000 1.930 143 A HA -0.007 4.318 4.320 0.008 0.000 0.215 143 A C 1.568 179.080 177.584 -0.120 0.000 1.176 143 A CA 0.381 52.398 52.037 -0.032 0.000 0.632 143 A CB -0.414 18.622 19.000 0.061 0.000 0.819 143 A HN 0.192 nan 8.150 nan 0.000 0.445 144 R N 0.647 121.024 120.500 -0.205 0.000 4.556 144 R HA 0.331 4.676 4.340 0.008 0.000 0.197 144 R C -0.467 175.596 176.300 -0.395 0.000 1.791 144 R CA 0.182 56.106 56.100 -0.293 0.000 1.526 144 R CB -0.170 29.901 30.300 -0.381 0.000 1.410 144 R HN 0.421 nan 8.270 nan 0.000 0.826 145 R N -0.116 120.174 120.500 -0.350 0.000 2.762 145 R HA 0.378 4.723 4.340 0.008 0.000 0.271 145 R C -0.986 175.265 176.300 -0.083 0.000 1.038 145 R CA -1.051 54.732 56.100 -0.530 0.000 0.906 145 R CB 1.133 30.992 30.300 -0.734 0.000 1.259 145 R HN 0.078 nan 8.270 nan 0.000 0.457 146 L N 2.412 123.726 121.223 0.151 0.000 2.290 146 L HA 0.341 4.686 4.340 0.008 0.000 0.284 146 L C 0.021 177.026 176.870 0.225 0.000 1.078 146 L CA -0.181 54.809 54.840 0.250 0.000 0.815 146 L CB 0.800 43.042 42.059 0.306 0.000 1.162 146 L HN 0.365 nan 8.230 nan 0.000 0.435 147 Q N 2.288 122.267 119.800 0.297 0.000 2.668 147 Q HA 0.646 4.991 4.340 0.008 0.000 0.298 147 Q C -1.296 174.902 176.000 0.330 0.000 1.071 147 Q CA -0.757 55.245 55.803 0.330 0.000 0.789 147 Q CB 3.203 32.193 28.738 0.421 0.000 1.497 147 Q HN 0.309 nan 8.270 nan 0.000 0.460 148 V N 1.456 121.521 119.914 0.252 0.000 2.525 148 V HA 0.154 4.279 4.120 0.008 0.000 0.299 148 V C 1.007 177.176 176.094 0.126 0.000 1.034 148 V CA -0.388 62.004 62.300 0.153 0.000 0.863 148 V CB 1.694 33.603 31.823 0.143 0.000 0.999 148 V HN 0.779 nan 8.190 nan 0.000 0.423 149 Q N 2.216 122.003 119.800 -0.021 0.000 2.197 149 Q HA -0.248 4.097 4.340 0.008 0.000 0.207 149 Q C 1.479 177.519 176.000 0.066 0.000 0.984 149 Q CA 2.350 58.201 55.803 0.080 0.000 0.869 149 Q CB 0.326 29.099 28.738 0.057 0.000 0.906 149 Q HN 0.882 nan 8.270 nan 0.000 0.426 150 E N -0.166 120.056 120.200 0.036 0.000 2.110 150 E HA -0.175 4.180 4.350 0.008 0.000 0.193 150 E C 1.827 178.439 176.600 0.019 0.000 0.988 150 E CA 1.093 57.507 56.400 0.023 0.000 0.804 150 E CB -0.107 29.603 29.700 0.017 0.000 0.745 150 E HN 0.245 nan 8.360 nan 0.000 0.458 151 R N 0.230 120.752 120.500 0.037 0.000 2.073 151 R HA -0.070 4.275 4.340 0.008 0.000 0.229 151 R C 2.165 178.457 176.300 -0.013 0.000 1.120 151 R CA 0.671 56.784 56.100 0.021 0.000 0.967 151 R CB -0.248 30.085 30.300 0.056 0.000 0.862 151 R HN 0.190 nan 8.270 nan 0.000 0.436 152 L N 1.093 122.330 121.223 0.025 0.000 2.043 152 L HA -0.149 4.196 4.340 0.008 0.000 0.212 152 L C 2.249 179.050 176.870 -0.115 0.000 1.075 152 L CA 2.248 57.073 54.840 -0.025 0.000 0.752 152 L CB -0.738 41.328 42.059 0.011 0.000 0.891 152 L HN 0.271 nan 8.230 nan 0.000 0.432 153 A N -1.362 121.407 122.820 -0.085 0.000 1.877 153 A HA -0.143 4.182 4.320 0.008 0.000 0.216 153 A C 2.247 179.765 177.584 -0.111 0.000 1.186 153 A CA 2.040 54.024 52.037 -0.088 0.000 0.620 153 A CB -1.090 17.889 19.000 -0.034 0.000 0.822 153 A HN 0.308 nan 8.150 nan 0.000 0.443 154 V N 0.079 119.932 119.914 -0.102 0.000 2.295 154 V HA -0.322 3.803 4.120 0.008 0.000 0.246 154 V C 2.639 178.605 176.094 -0.213 0.000 1.049 154 V CA 2.243 64.472 62.300 -0.118 0.000 1.024 154 V CB -1.045 30.730 31.823 -0.079 0.000 0.648 154 V HN 0.636 nan 8.190 nan 0.000 0.447 155 Q N -0.523 119.093 119.800 -0.308 0.000 2.124 155 Q HA -0.156 4.189 4.340 0.008 0.000 0.202 155 Q C 2.279 177.791 176.000 -0.813 0.000 0.977 155 Q CA 1.744 57.178 55.803 -0.616 0.000 0.850 155 Q CB -0.249 28.011 28.738 -0.797 0.000 0.901 155 Q HN 0.594 nan 8.270 nan 0.000 0.429 156 I N 0.589 120.831 120.570 -0.546 0.000 2.202 156 I HA -0.264 3.911 4.170 0.008 0.000 0.242 156 I C 2.469 178.458 176.117 -0.214 0.000 1.091 156 I CA 0.930 62.033 61.300 -0.328 0.000 1.368 156 I CB -0.444 37.467 38.000 -0.148 0.000 1.058 156 I HN 0.151 nan 8.210 nan 0.000 0.410 157 A N 0.566 123.273 122.820 -0.190 0.000 1.883 157 A HA -0.239 4.086 4.320 0.008 0.000 0.217 157 A C 2.199 179.690 177.584 -0.155 0.000 1.186 157 A CA 1.800 53.745 52.037 -0.154 0.000 0.624 157 A CB -0.636 18.285 19.000 -0.132 0.000 0.822 157 A HN 0.458 nan 8.150 nan 0.000 0.444 158 E N -0.383 119.710 120.200 -0.179 0.000 2.150 158 E HA -0.071 4.284 4.350 0.008 0.000 0.193 158 E C 2.262 178.784 176.600 -0.131 0.000 0.985 158 E CA 0.774 57.087 56.400 -0.146 0.000 0.814 158 E CB -0.251 29.361 29.700 -0.148 0.000 0.752 158 E HN 0.639 nan 8.360 nan 0.000 0.466 159 A N 1.199 123.920 122.820 -0.164 0.000 1.898 159 A HA -0.139 4.186 4.320 0.008 0.000 0.216 159 A C 2.148 179.689 177.584 -0.073 0.000 1.181 159 A CA 0.930 52.926 52.037 -0.068 0.000 0.620 159 A CB -0.470 18.548 19.000 0.030 0.000 0.819 159 A HN 0.119 nan 8.150 nan 0.000 0.442 160 I N -0.672 119.842 120.570 -0.093 0.000 2.315 160 I HA -0.255 3.920 4.170 0.008 0.000 0.248 160 I C 2.706 178.739 176.117 -0.139 0.000 1.117 160 I CA 1.611 62.839 61.300 -0.120 0.000 1.404 160 I CB -0.208 37.753 38.000 -0.065 0.000 1.071 160 I HN 0.398 nan 8.210 nan 0.000 0.419 161 Q N 1.377 121.108 119.800 -0.116 0.000 2.084 161 Q HA -0.268 4.077 4.340 0.008 0.000 0.202 161 Q C 2.028 177.981 176.000 -0.077 0.000 0.978 161 Q CA 1.935 57.681 55.803 -0.095 0.000 0.844 161 Q CB -0.228 28.461 28.738 -0.082 0.000 0.898 161 Q HN 0.502 nan 8.270 nan 0.000 0.426 162 E N -1.204 118.953 120.200 -0.071 0.000 2.106 162 E HA -0.125 4.230 4.350 0.008 0.000 0.192 162 E C 1.709 178.268 176.600 -0.067 0.000 0.984 162 E CA 1.243 57.610 56.400 -0.056 0.000 0.806 162 E CB 0.153 29.829 29.700 -0.040 0.000 0.750 162 E HN 0.296 nan 8.360 nan 0.000 0.458 163 V N 0.766 120.624 119.914 -0.093 0.000 2.407 163 V HA -0.168 3.957 4.120 0.008 0.000 0.245 163 V C 2.104 178.123 176.094 -0.125 0.000 1.041 163 V CA 1.261 63.489 62.300 -0.118 0.000 1.040 163 V CB -0.111 31.614 31.823 -0.162 0.000 0.671 163 V HN 0.322 nan 8.190 nan 0.000 0.455 164 L N -1.429 119.714 121.223 -0.133 0.000 2.609 164 L HA 0.276 4.621 4.340 0.008 0.000 0.230 164 L C 0.688 177.529 176.870 -0.048 0.000 1.087 164 L CA 0.138 54.915 54.840 -0.106 0.000 0.874 164 L CB -0.064 41.897 42.059 -0.163 0.000 1.114 164 L HN 0.254 nan 8.230 nan 0.000 0.488 165 E N 0.647 120.818 120.200 -0.048 0.000 2.228 165 E HA -0.182 4.173 4.350 0.008 0.000 0.213 165 E C -2.158 174.451 176.600 0.014 0.000 1.282 165 E CA -0.285 56.105 56.400 -0.018 0.000 0.707 165 E CB -1.164 28.528 29.700 -0.012 0.000 1.150 165 E HN 0.355 nan 8.360 nan 0.000 0.362 166 P HA -0.045 nan 4.420 nan 0.000 0.277 166 P C 0.375 177.730 177.300 0.091 0.000 1.271 166 P CA -0.045 63.115 63.100 0.100 0.000 0.795 166 P CB 0.645 32.447 31.700 0.169 0.000 1.101 167 Q N -0.819 119.055 119.800 0.124 0.000 2.167 167 Q HA 0.100 4.445 4.340 0.008 0.000 0.202 167 Q C 0.982 177.067 176.000 0.140 0.000 0.970 167 Q CA 1.312 57.183 55.803 0.113 0.000 0.855 167 Q CB -0.167 28.640 28.738 0.114 0.000 0.911 167 Q HN 0.691 nan 8.270 nan 0.000 0.438 168 G N -1.071 107.834 108.800 0.176 0.000 2.632 168 G HA2 0.477 4.442 3.960 0.008 0.000 0.292 168 G HA3 0.477 4.442 3.960 0.008 0.000 0.292 168 G C -1.799 172.993 174.900 -0.179 0.000 1.465 168 G CA -0.596 44.607 45.100 0.173 0.000 0.824 168 G HN -0.056 nan 8.290 nan 0.000 0.509 169 V N -0.587 119.012 119.914 -0.524 0.000 2.888 169 V HA 0.928 5.053 4.120 0.008 0.000 0.309 169 V C 0.290 175.771 176.094 -1.022 0.000 1.114 169 V CA -0.135 61.655 62.300 -0.850 0.000 0.940 169 V CB 2.189 33.787 31.823 -0.375 0.000 1.021 169 V HN 1.510 nan 8.190 nan 0.000 0.426 170 G N 1.659 109.738 108.800 -1.202 0.000 2.687 170 G HA2 0.676 4.641 3.960 0.008 0.000 0.301 170 G HA3 0.676 4.641 3.960 0.008 0.000 0.301 170 G C -1.742 172.985 174.900 -0.288 0.000 1.416 170 G CA -0.539 44.216 45.100 -0.575 0.000 1.005 170 G HN 0.589 nan 8.290 nan 0.000 0.509 171 V N 2.001 121.931 119.914 0.027 0.000 2.577 171 V HA 0.591 4.716 4.120 0.008 0.000 0.303 171 V C -0.474 175.737 176.094 0.195 0.000 1.042 171 V CA -0.729 61.633 62.300 0.104 0.000 0.872 171 V CB 1.863 33.674 31.823 -0.019 0.000 0.998 171 V HN 0.604 nan 8.190 nan 0.000 0.423 172 V N 5.309 125.372 119.914 0.248 0.000 2.487 172 V HA 0.567 4.692 4.120 0.008 0.000 0.298 172 V C -0.429 175.726 176.094 0.101 0.000 1.028 172 V CA -0.584 61.831 62.300 0.191 0.000 0.860 172 V CB 2.138 34.095 31.823 0.223 0.000 0.991 172 V HN 0.610 nan 8.190 nan 0.000 0.427 173 V N 4.243 124.188 119.914 0.052 0.000 2.448 173 V HA 0.544 4.669 4.120 0.008 0.000 0.295 173 V C -0.296 175.866 176.094 0.112 0.000 1.025 173 V CA -0.555 61.743 62.300 -0.004 0.000 0.859 173 V CB 1.799 33.556 31.823 -0.111 0.000 0.988 173 V HN 0.975 nan 8.190 nan 0.000 0.431 174 E N 2.925 123.231 120.200 0.176 0.000 2.218 174 E HA 0.719 5.074 4.350 0.008 0.000 0.263 174 E C -0.332 176.411 176.600 0.240 0.000 0.879 174 E CA -0.346 56.169 56.400 0.192 0.000 0.762 174 E CB 1.854 31.659 29.700 0.175 0.000 1.166 174 E HN 0.877 nan 8.360 nan 0.000 0.415 175 G N 1.572 110.505 108.800 0.221 0.000 2.690 175 G HA2 0.534 4.499 3.960 0.008 0.000 0.291 175 G HA3 0.534 4.499 3.960 0.008 0.000 0.291 175 G C -0.966 173.932 174.900 -0.004 0.000 1.403 175 G CA -0.467 44.688 45.100 0.093 0.000 0.864 175 G HN 0.568 nan 8.290 nan 0.000 0.480 176 V N -1.737 117.989 119.914 -0.314 0.000 2.547 176 V HA 0.682 4.807 4.120 0.008 0.000 0.299 176 V C -0.632 175.281 176.094 -0.303 0.000 1.040 176 V CA -0.978 61.169 62.300 -0.256 0.000 0.913 176 V CB 1.472 33.025 31.823 -0.450 0.000 0.992 176 V HN 0.771 nan 8.190 nan 0.000 0.449 177 H N 4.661 123.678 119.070 -0.090 0.000 2.638 177 H HA 0.425 4.985 4.556 0.007 0.000 0.317 177 H C 0.542 175.891 175.328 0.035 0.000 1.006 177 H CA -0.524 55.541 56.048 0.028 0.000 1.222 177 H CB 2.301 32.056 29.762 -0.012 0.000 1.419 177 H HN 0.637 nan 8.280 nan 0.000 0.489 178 L N 1.966 123.296 121.223 0.179 0.000 2.191 178 L HA -0.201 4.144 4.340 0.008 0.000 0.212 178 L C 2.538 179.467 176.870 0.097 0.000 1.103 178 L CA 1.011 55.943 54.840 0.154 0.000 0.769 178 L CB -0.276 41.906 42.059 0.205 0.000 0.908 178 L HN 0.694 nan 8.230 nan 0.000 0.438 179 C N -2.001 117.352 119.300 0.089 0.000 2.437 179 C HA -0.044 4.421 4.460 0.008 0.000 0.283 179 C C 2.349 177.270 174.990 -0.116 0.000 1.424 179 C CA -0.075 58.891 59.018 -0.087 0.000 1.782 179 C CB -0.790 26.813 27.740 -0.229 0.000 1.833 179 C HN 0.496 nan 8.230 nan 0.000 0.532 180 M N -0.400 119.188 119.600 -0.019 0.000 2.516 180 M HA 0.232 4.717 4.480 0.008 0.000 0.259 180 M C 2.082 178.375 176.300 -0.012 0.000 1.146 180 M CA 0.927 56.209 55.300 -0.031 0.000 1.122 180 M CB 0.001 32.587 32.600 -0.022 0.000 1.341 180 M HN 0.358 nan 8.290 nan 0.000 0.478 181 M N -0.173 119.433 119.600 0.011 0.000 2.556 181 M HA 0.088 4.573 4.480 0.008 0.000 0.264 181 M C 1.999 178.307 176.300 0.014 0.000 1.163 181 M CA 0.938 56.244 55.300 0.009 0.000 1.186 181 M CB -0.026 32.587 32.600 0.021 0.000 1.321 181 M HN 0.250 nan 8.290 nan 0.000 0.485 182 M N 0.674 120.292 119.600 0.029 0.000 2.428 182 M HA 0.336 4.821 4.480 0.008 0.000 0.239 182 M C 0.202 176.517 176.300 0.026 0.000 1.121 182 M CA 0.138 55.458 55.300 0.034 0.000 1.019 182 M CB 0.113 32.748 32.600 0.058 0.000 1.485 182 M HN 0.109 nan 8.290 nan 0.000 0.484 183 R N -1.606 118.898 120.500 0.006 0.000 2.826 183 R HA 0.766 5.111 4.340 0.008 0.000 0.269 183 R C 0.253 176.541 176.300 -0.021 0.000 1.031 183 R CA -0.542 55.559 56.100 0.001 0.000 0.900 183 R CB -0.237 30.066 30.300 0.005 0.000 1.318 183 R HN 0.099 nan 8.270 nan 0.000 0.447 184 G N 0.104 108.897 108.800 -0.012 0.000 2.629 184 G HA2 -0.406 3.559 3.960 0.008 0.000 0.313 184 G HA3 -0.406 3.559 3.960 0.008 0.000 0.313 184 G C 1.026 175.921 174.900 -0.008 0.000 1.217 184 G CA 1.945 47.038 45.100 -0.013 0.000 0.994 184 G HN 1.510 nan 8.290 nan 0.000 0.549 185 V N -1.697 118.207 119.914 -0.016 0.000 2.759 185 V HA 0.181 4.306 4.120 0.008 0.000 0.256 185 V C 1.265 177.354 176.094 -0.008 0.000 1.080 185 V CA 2.534 64.828 62.300 -0.011 0.000 1.101 185 V CB -1.017 30.796 31.823 -0.016 0.000 0.698 185 V HN 1.138 nan 8.190 nan 0.000 0.477 186 E N -0.399 119.794 120.200 -0.012 0.000 2.440 186 E HA -0.187 4.168 4.350 0.008 0.000 0.246 186 E C -0.292 176.301 176.600 -0.013 0.000 1.165 186 E CA 0.435 56.830 56.400 -0.009 0.000 0.726 186 E CB -0.925 28.773 29.700 -0.003 0.000 1.271 186 E HN 0.656 nan 8.360 nan 0.000 0.397 187 K N 0.724 121.115 120.400 -0.014 0.000 2.270 187 K HA 0.116 4.441 4.320 0.008 0.000 0.276 187 K C 1.184 177.761 176.600 -0.038 0.000 1.023 187 K CA -0.006 56.274 56.287 -0.012 0.000 0.955 187 K CB 0.993 33.493 32.500 -0.000 0.000 0.975 187 K HN 0.145 nan 8.250 nan 0.000 0.471 188 Q N 0.767 120.514 119.800 -0.088 0.000 2.396 188 Q HA 0.033 4.378 4.340 0.008 0.000 0.220 188 Q C 0.977 176.822 176.000 -0.259 0.000 0.900 188 Q CA 0.864 56.546 55.803 -0.201 0.000 0.925 188 Q CB 0.449 28.993 28.738 -0.324 0.000 1.065 188 Q HN 0.528 nan 8.270 nan 0.000 0.535 189 H N -0.408 118.663 119.070 0.002 0.000 2.551 189 H HA 0.257 4.816 4.556 0.005 0.000 0.271 189 H C 0.239 175.565 175.328 -0.004 0.000 0.984 189 H CA -0.035 56.013 56.048 -0.000 0.000 1.164 189 H CB 0.872 30.634 29.762 0.000 0.000 1.437 189 H HN -0.031 nan 8.280 nan 0.000 0.550 190 S N 1.464 117.210 115.700 0.077 0.000 2.586 190 S HA 0.452 4.927 4.470 0.008 0.000 0.274 190 S C 0.266 174.885 174.600 0.031 0.000 1.281 190 S CA -0.732 57.495 58.200 0.045 0.000 1.035 190 S CB 0.845 64.056 63.200 0.019 0.000 0.962 190 S HN 0.611 nan 8.310 nan 0.000 0.512 191 R N 1.346 121.865 120.500 0.033 0.000 2.668 191 R HA 0.570 4.915 4.340 0.008 0.000 0.272 191 R C -1.597 174.733 176.300 0.050 0.000 1.019 191 R CA -0.851 55.277 56.100 0.046 0.000 0.894 191 R CB 0.968 31.286 30.300 0.031 0.000 1.228 191 R HN 0.464 nan 8.270 nan 0.000 0.460 192 T N 1.660 116.269 114.554 0.092 0.000 2.855 192 T HA 0.471 4.826 4.350 0.008 0.000 0.281 192 T C -0.735 174.025 174.700 0.101 0.000 1.007 192 T CA -0.610 61.530 62.100 0.066 0.000 1.009 192 T CB 1.808 70.682 68.868 0.010 0.000 0.983 192 T HN 0.338 nan 8.240 nan 0.000 0.455 193 V N 3.568 123.522 119.914 0.065 0.000 2.495 193 V HA 0.732 4.857 4.120 0.008 0.000 0.298 193 V C 0.263 176.391 176.094 0.057 0.000 1.031 193 V CA -0.738 61.607 62.300 0.075 0.000 0.871 193 V CB 1.794 33.652 31.823 0.059 0.000 0.988 193 V HN 1.146 nan 8.190 nan 0.000 0.432 194 T N 0.996 115.589 114.554 0.066 0.000 2.901 194 T HA 0.922 5.277 4.350 0.008 0.000 0.293 194 T C -0.412 174.321 174.700 0.055 0.000 1.084 194 T CA -0.428 61.700 62.100 0.047 0.000 1.008 194 T CB 2.155 71.046 68.868 0.038 0.000 1.170 194 T HN 0.963 nan 8.240 nan 0.000 0.509 195 S N -0.347 115.383 115.700 0.051 0.000 2.643 195 S HA 0.888 5.363 4.470 0.008 0.000 0.270 195 S C -1.433 173.197 174.600 0.050 0.000 1.166 195 S CA -0.745 57.498 58.200 0.071 0.000 0.815 195 S CB 1.218 64.487 63.200 0.114 0.000 1.139 195 S HN 1.950 nan 8.310 nan 0.000 0.472 196 A N 1.123 123.977 122.820 0.057 0.000 2.488 196 A HA 0.731 5.055 4.320 0.008 0.000 0.295 196 A C -1.251 176.359 177.584 0.043 0.000 1.045 196 A CA -0.639 51.414 52.037 0.026 0.000 0.703 196 A CB 1.389 20.374 19.000 -0.024 0.000 1.271 196 A HN 0.696 nan 8.150 nan 0.000 0.400 197 M N 3.352 122.986 119.600 0.058 0.000 2.190 197 M HA 0.524 5.009 4.480 0.008 0.000 0.312 197 M C -1.125 175.211 176.300 0.059 0.000 0.990 197 M CA -0.095 55.262 55.300 0.095 0.000 0.927 197 M CB 0.865 33.569 32.600 0.173 0.000 1.571 197 M HN 0.623 nan 8.290 nan 0.000 0.427 198 L N 0.982 122.220 121.223 0.024 0.000 2.341 198 L HA 0.919 5.264 4.340 0.008 0.000 0.267 198 L C 1.057 177.969 176.870 0.070 0.000 1.009 198 L CA -0.619 54.231 54.840 0.017 0.000 0.819 198 L CB 1.934 43.967 42.059 -0.043 0.000 1.323 198 L HN 0.923 nan 8.230 nan 0.000 0.425 199 G N 0.902 109.741 108.800 0.066 0.000 2.596 199 G HA2 -0.322 3.643 3.960 0.008 0.000 0.295 199 G HA3 -0.322 3.643 3.960 0.008 0.000 0.295 199 G C 0.885 175.866 174.900 0.135 0.000 1.240 199 G CA 0.739 45.894 45.100 0.090 0.000 0.985 199 G HN 1.020 nan 8.290 nan 0.000 0.555 200 V N -2.236 117.780 119.914 0.171 0.000 2.867 200 V HA 0.088 4.213 4.120 0.008 0.000 0.260 200 V C 2.434 178.611 176.094 0.138 0.000 1.099 200 V CA 2.800 65.180 62.300 0.134 0.000 1.122 200 V CB -0.897 30.985 31.823 0.098 0.000 0.708 200 V HN 0.595 nan 8.190 nan 0.000 0.490 201 F N 0.474 120.426 119.950 0.004 0.000 2.407 201 F HA 0.082 4.614 4.527 0.007 0.000 0.299 201 F C 2.744 178.562 175.800 0.030 0.000 1.097 201 F CA 1.693 59.700 58.000 0.012 0.000 1.422 201 F CB -0.059 38.927 39.000 -0.024 0.000 1.067 201 F HN 0.080 nan 8.300 nan 0.000 0.539 202 R N 0.667 121.282 120.500 0.190 0.000 2.105 202 R HA -0.038 4.307 4.340 0.008 0.000 0.214 202 R C 1.717 178.059 176.300 0.069 0.000 1.091 202 R CA 1.110 57.278 56.100 0.113 0.000 1.007 202 R CB -0.066 30.286 30.300 0.087 0.000 0.912 202 R HN 0.236 nan 8.270 nan 0.000 0.450 203 E N 0.102 120.338 120.200 0.061 0.000 2.112 203 E HA -0.088 4.267 4.350 0.008 0.000 0.190 203 E C 0.134 176.743 176.600 0.015 0.000 0.979 203 E CA 0.547 56.968 56.400 0.035 0.000 0.814 203 E CB 0.013 29.734 29.700 0.035 0.000 0.762 203 E HN 0.251 nan 8.360 nan 0.000 0.460 204 N N 1.254 119.954 118.700 0.000 0.000 2.485 204 N HA -0.031 4.714 4.740 0.008 0.000 0.243 204 N C 0.831 176.315 175.510 -0.044 0.000 0.987 204 N CA -0.195 52.837 53.050 -0.030 0.000 0.940 204 N CB 0.612 39.066 38.487 -0.055 0.000 1.122 204 N HN -0.069 nan 8.380 nan 0.000 0.509 205 Q N 2.551 122.335 119.800 -0.027 0.000 2.096 205 Q HA -0.179 4.166 4.340 0.008 0.000 0.204 205 Q C 0.922 176.896 176.000 -0.043 0.000 0.982 205 Q CA 1.596 57.385 55.803 -0.024 0.000 0.850 205 Q CB 0.242 28.971 28.738 -0.015 0.000 0.901 205 Q HN 0.580 nan 8.270 nan 0.000 0.422 206 K N -0.546 119.822 120.400 -0.054 0.000 2.097 206 K HA -0.043 4.282 4.320 0.008 0.000 0.205 206 K C 2.122 178.663 176.600 -0.098 0.000 1.050 206 K CA 1.337 57.585 56.287 -0.064 0.000 0.938 206 K CB -0.663 31.804 32.500 -0.055 0.000 0.718 206 K HN 0.205 nan 8.250 nan 0.000 0.442 207 T N 1.181 115.648 114.554 -0.145 0.000 2.777 207 T HA -0.125 4.230 4.350 0.008 0.000 0.266 207 T C 2.021 176.533 174.700 -0.313 0.000 1.040 207 T CA 1.342 63.279 62.100 -0.273 0.000 1.141 207 T CB -0.062 68.574 68.868 -0.385 0.000 0.868 207 T HN 0.285 nan 8.240 nan 0.000 0.444 208 R N 0.944 121.324 120.500 -0.200 0.000 2.073 208 R HA -0.091 4.254 4.340 0.008 0.000 0.234 208 R C 2.434 178.757 176.300 0.038 0.000 1.134 208 R CA 1.750 57.834 56.100 -0.028 0.000 0.952 208 R CB -0.169 30.162 30.300 0.051 0.000 0.850 208 R HN 0.469 nan 8.270 nan 0.000 0.433 209 E N 0.236 120.424 120.200 -0.020 0.000 2.077 209 E HA -0.267 4.088 4.350 0.008 0.000 0.193 209 E C 1.827 178.394 176.600 -0.056 0.000 0.989 209 E CA 1.610 57.989 56.400 -0.035 0.000 0.800 209 E CB 0.008 29.680 29.700 -0.047 0.000 0.746 209 E HN 0.457 nan 8.360 nan 0.000 0.452 210 E N -0.506 119.657 120.200 -0.061 0.000 2.077 210 E HA -0.211 4.144 4.350 0.008 0.000 0.193 210 E C 1.870 178.475 176.600 0.009 0.000 0.989 210 E CA 1.097 57.444 56.400 -0.087 0.000 0.800 210 E CB -0.251 29.404 29.700 -0.074 0.000 0.746 210 E HN 0.317 nan 8.360 nan 0.000 0.452 211 F N 1.445 121.371 119.950 -0.039 0.000 2.102 211 F HA -0.123 4.411 4.527 0.012 0.000 0.298 211 F C 1.803 177.660 175.800 0.096 0.000 1.105 211 F CA 1.386 59.456 58.000 0.116 0.000 1.239 211 F CB -0.485 38.632 39.000 0.196 0.000 0.991 211 F HN 0.007 nan 8.300 nan 0.000 0.474 212 L N -0.563 120.524 121.223 -0.227 0.000 2.131 212 L HA -0.199 4.146 4.340 0.008 0.000 0.210 212 L C 2.515 179.241 176.870 -0.239 0.000 1.092 212 L CA 1.324 55.952 54.840 -0.353 0.000 0.759 212 L CB -0.969 40.983 42.059 -0.177 0.000 0.903 212 L HN 0.105 nan 8.230 nan 0.000 0.435 213 S N -1.558 114.039 115.700 -0.173 0.000 2.383 213 S HA -0.156 4.319 4.470 0.008 0.000 0.227 213 S C 1.884 176.386 174.600 -0.164 0.000 1.026 213 S CA 0.730 58.826 58.200 -0.173 0.000 0.981 213 S CB -0.334 62.748 63.200 -0.197 0.000 0.818 213 S HN 0.440 nan 8.310 nan 0.000 0.472 214 H N 1.050 120.059 119.070 -0.101 0.000 2.456 214 H HA 0.095 4.655 4.556 0.006 0.000 0.296 214 H C 1.731 176.976 175.328 -0.137 0.000 1.079 214 H CA 0.836 56.839 56.048 -0.075 0.000 1.322 214 H CB -0.191 29.573 29.762 0.004 0.000 1.388 214 H HN 0.354 nan 8.280 nan 0.000 0.538 215 L N -0.156 120.988 121.223 -0.133 0.000 2.492 215 L HA 0.056 4.401 4.340 0.008 0.000 0.223 215 L C 1.522 178.271 176.870 -0.201 0.000 1.132 215 L CA 0.183 54.863 54.840 -0.267 0.000 0.850 215 L CB 0.108 41.884 42.059 -0.471 0.000 0.966 215 L HN -0.043 nan 8.230 nan 0.000 0.454 216 R N 0.000 120.418 120.500 -0.137 0.000 2.786 216 R HA 0.000 4.345 4.340 0.008 0.000 0.208 216 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 216 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535