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 1wuq_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 0.000 176.108 176.094 0.024 0.000 1.182 33 V CA 0.000 62.317 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 4.458 124.867 120.400 0.015 0.000 2.453 34 D HA 0.299 4.943 4.640 0.008 0.000 0.223 34 D C 1.189 177.499 176.300 0.015 0.000 1.183 34 D CA -0.061 53.945 54.000 0.011 0.000 0.933 34 D CB 1.059 41.860 40.800 0.002 0.000 1.038 34 D HN 0.535 nan 8.370 nan 0.000 0.513 35 L N 2.519 123.755 121.223 0.023 0.000 2.079 35 L HA -0.177 4.168 4.340 0.008 0.000 0.210 35 L C 2.196 179.077 176.870 0.018 0.000 1.081 35 L CA 0.873 55.730 54.840 0.028 0.000 0.752 35 L CB -0.174 41.904 42.059 0.031 0.000 0.896 35 L HN 0.331 nan 8.230 nan 0.000 0.433 36 E N 0.316 120.523 120.200 0.013 0.000 2.077 36 E HA -0.179 4.175 4.350 0.008 0.000 0.193 36 E C 2.301 178.905 176.600 0.006 0.000 0.989 36 E CA 1.082 57.488 56.400 0.010 0.000 0.800 36 E CB -0.170 29.535 29.700 0.008 0.000 0.746 36 E HN 0.511 nan 8.360 nan 0.000 0.452 37 R N 0.379 120.880 120.500 0.002 0.000 2.075 37 R HA 0.016 4.361 4.340 0.008 0.000 0.232 37 R C 2.688 178.981 176.300 -0.012 0.000 1.126 37 R CA 0.721 56.819 56.100 -0.004 0.000 0.963 37 R CB -0.345 29.950 30.300 -0.008 0.000 0.858 37 R HN 0.142 nan 8.270 nan 0.000 0.435 38 L N 0.642 121.855 121.223 -0.016 0.000 2.079 38 L HA -0.241 4.103 4.340 0.008 0.000 0.210 38 L C 2.756 179.610 176.870 -0.026 0.000 1.081 38 L CA 1.437 56.253 54.840 -0.039 0.000 0.752 38 L CB -0.468 41.577 42.059 -0.023 0.000 0.896 38 L HN 0.331 nan 8.230 nan 0.000 0.433 39 Q N -0.112 119.687 119.800 -0.001 0.000 2.084 39 Q HA -0.220 4.125 4.340 0.008 0.000 0.202 39 Q C 2.277 178.286 176.000 0.015 0.000 0.978 39 Q CA 1.857 57.666 55.803 0.010 0.000 0.844 39 Q CB -0.044 28.703 28.738 0.015 0.000 0.898 39 Q HN 0.522 nan 8.270 nan 0.000 0.426 40 A N 0.322 123.149 122.820 0.013 0.000 1.930 40 A HA -0.115 4.210 4.320 0.008 0.000 0.217 40 A C 1.999 179.602 177.584 0.032 0.000 1.175 40 A CA 0.968 53.017 52.037 0.020 0.000 0.627 40 A CB -0.572 18.437 19.000 0.015 0.000 0.815 40 A HN 0.428 nan 8.150 nan 0.000 0.443 41 L N -0.759 120.476 121.223 0.021 0.000 2.046 41 L HA -0.177 4.168 4.340 0.008 0.000 0.208 41 L C 3.079 180.000 176.870 0.085 0.000 1.077 41 L CA 1.077 55.942 54.840 0.042 0.000 0.747 41 L CB -0.528 41.525 42.059 -0.010 0.000 0.896 41 L HN 0.422 nan 8.230 nan 0.000 0.432 42 A N -0.024 122.814 122.820 0.031 0.000 1.933 42 A HA -0.138 4.187 4.320 0.008 0.000 0.218 42 A C 2.528 180.187 177.584 0.125 0.000 1.175 42 A CA 1.623 53.690 52.037 0.050 0.000 0.628 42 A CB -0.636 18.359 19.000 -0.009 0.000 0.814 42 A HN 0.398 nan 8.150 nan 0.000 0.444 43 A N -0.418 122.454 122.820 0.086 0.000 1.902 43 A HA -0.183 4.142 4.320 0.008 0.000 0.217 43 A C 2.027 179.667 177.584 0.094 0.000 1.181 43 A CA 1.778 53.862 52.037 0.078 0.000 0.623 43 A CB -0.498 18.532 19.000 0.049 0.000 0.818 43 A HN 0.641 nan 8.150 nan 0.000 0.443 44 E N -1.350 118.910 120.200 0.100 0.000 2.152 44 E HA -0.172 4.183 4.350 0.008 0.000 0.192 44 E C 1.831 178.498 176.600 0.110 0.000 0.983 44 E CA 0.629 57.078 56.400 0.083 0.000 0.818 44 E CB -0.214 29.526 29.700 0.067 0.000 0.758 44 E HN 0.807 nan 8.360 nan 0.000 0.467 45 W N 1.223 122.514 121.300 -0.016 0.000 2.358 45 W HA -0.209 4.456 4.660 0.008 0.000 0.303 45 W C 1.630 178.147 176.519 -0.002 0.000 1.208 45 W CA 1.092 58.429 57.345 -0.013 0.000 1.274 45 W CB -0.293 29.154 29.460 -0.023 0.000 1.138 45 W HN 0.136 nan 8.180 nan 0.000 0.515 46 L N 0.480 121.846 121.223 0.238 0.000 2.042 46 L HA -0.307 4.038 4.340 0.008 0.000 0.210 46 L C 2.711 179.604 176.870 0.038 0.000 1.076 46 L CA 1.715 56.638 54.840 0.138 0.000 0.749 46 L CB -1.015 41.114 42.059 0.118 0.000 0.893 46 L HN 0.045 nan 8.230 nan 0.000 0.432 47 Q N -0.793 119.019 119.800 0.020 0.000 2.050 47 Q HA -0.213 4.132 4.340 0.008 0.000 0.202 47 Q C 2.374 178.339 176.000 -0.058 0.000 0.980 47 Q CA 1.683 57.479 55.803 -0.013 0.000 0.840 47 Q CB -0.453 28.281 28.738 -0.006 0.000 0.898 47 Q HN 0.410 nan 8.270 nan 0.000 0.424 48 V N 2.112 121.960 119.914 -0.110 0.000 2.490 48 V HA -0.173 3.952 4.120 0.008 0.000 0.250 48 V C 1.944 177.926 176.094 -0.188 0.000 1.061 48 V CA 1.631 63.830 62.300 -0.169 0.000 1.064 48 V CB -0.441 31.232 31.823 -0.249 0.000 0.670 48 V HN 0.503 nan 8.190 nan 0.000 0.461 49 I N -1.638 118.810 120.570 -0.204 0.000 3.564 49 I HA 0.413 4.588 4.170 0.008 0.000 0.294 49 I C 1.431 177.508 176.117 -0.066 0.000 1.289 49 I CA 0.839 62.049 61.300 -0.150 0.000 1.325 49 I CB -0.584 37.338 38.000 -0.130 0.000 1.039 49 I HN 0.387 nan 8.210 nan 0.000 0.474 50 G N 0.630 109.398 108.800 -0.054 0.000 2.144 50 G HA2 -0.184 3.781 3.960 0.008 0.000 0.218 50 G HA3 -0.184 3.781 3.960 0.008 0.000 0.218 50 G C -0.013 174.883 174.900 -0.007 0.000 0.988 50 G CA -0.168 44.916 45.100 -0.027 0.000 0.659 50 G HN 0.438 nan 8.290 nan 0.000 0.522 51 E N -0.067 120.134 120.200 0.002 0.000 2.302 51 E HA 0.542 4.896 4.350 0.008 0.000 0.255 51 E C -0.913 175.697 176.600 0.017 0.000 1.099 51 E CA -0.538 55.872 56.400 0.018 0.000 0.929 51 E CB 1.235 30.958 29.700 0.038 0.000 1.203 51 E HN 0.133 nan 8.360 nan 0.000 0.459 52 D N 0.306 120.719 120.400 0.021 0.000 2.440 52 D HA 0.285 4.930 4.640 0.008 0.000 0.252 52 D C -2.159 174.155 176.300 0.024 0.000 1.180 52 D CA -2.159 51.852 54.000 0.019 0.000 0.894 52 D CB 1.394 42.202 40.800 0.013 0.000 1.111 52 D HN -0.101 nan 8.370 nan 0.000 0.544 53 P HA 0.009 nan 4.420 nan 0.000 0.221 53 P C 1.207 178.521 177.300 0.023 0.000 1.145 53 P CA 0.797 63.916 63.100 0.031 0.000 0.795 53 P CB 0.396 32.116 31.700 0.033 0.000 0.775 54 G N -0.324 108.487 108.800 0.018 0.000 2.683 54 G HA2 -0.093 3.871 3.960 0.008 0.000 0.213 54 G HA3 -0.093 3.871 3.960 0.008 0.000 0.213 54 G C 0.559 175.466 174.900 0.013 0.000 1.142 54 G CA -0.287 44.822 45.100 0.014 0.000 0.793 54 G HN 0.328 nan 8.290 nan 0.000 0.534 55 R N 0.535 121.044 120.500 0.014 0.000 2.594 55 R HA 0.288 4.633 4.340 0.008 0.000 0.272 55 R C 1.030 177.338 176.300 0.012 0.000 1.074 55 R CA 0.204 56.311 56.100 0.012 0.000 1.105 55 R CB 0.929 31.237 30.300 0.013 0.000 1.008 55 R HN 0.180 nan 8.270 nan 0.000 0.472 56 E N 2.464 122.670 120.200 0.010 0.000 2.086 56 E HA -0.251 4.104 4.350 0.008 0.000 0.205 56 E C 1.718 178.323 176.600 0.009 0.000 1.027 56 E CA 2.237 58.642 56.400 0.008 0.000 0.830 56 E CB -0.502 29.202 29.700 0.006 0.000 0.751 56 E HN 0.937 nan 8.360 nan 0.000 0.456 57 G N -0.143 108.663 108.800 0.011 0.000 2.559 57 G HA2 -0.128 3.837 3.960 0.008 0.000 0.216 57 G HA3 -0.128 3.837 3.960 0.008 0.000 0.216 57 G C 1.307 176.217 174.900 0.016 0.000 1.126 57 G CA 0.386 45.493 45.100 0.011 0.000 0.778 57 G HN 0.244 nan 8.290 nan 0.000 0.543 58 L N -0.156 121.079 121.223 0.020 0.000 2.693 58 L HA 0.331 4.676 4.340 0.008 0.000 0.235 58 L C 2.290 179.175 176.870 0.024 0.000 1.127 58 L CA -0.240 54.616 54.840 0.026 0.000 0.914 58 L CB 0.066 42.146 42.059 0.034 0.000 1.193 58 L HN 0.121 nan 8.230 nan 0.000 0.502 59 L N 0.324 121.557 121.223 0.018 0.000 1.997 59 L HA -0.280 4.065 4.340 0.008 0.000 0.216 59 L C 1.934 178.814 176.870 0.016 0.000 1.074 59 L CA 1.815 56.664 54.840 0.015 0.000 0.763 59 L CB -0.399 41.667 42.059 0.010 0.000 0.890 59 L HN 0.270 nan 8.230 nan 0.000 0.434 60 K N -1.227 119.181 120.400 0.013 0.000 2.417 60 K HA 0.064 4.388 4.320 0.008 0.000 0.196 60 K C 1.749 178.359 176.600 0.016 0.000 1.023 60 K CA 0.122 56.416 56.287 0.012 0.000 1.122 60 K CB 0.259 32.762 32.500 0.005 0.000 0.850 60 K HN 0.231 nan 8.250 nan 0.000 0.521 61 T N 1.730 116.298 114.554 0.023 0.000 2.708 61 T HA -0.082 4.272 4.350 0.008 0.000 0.266 61 T C -1.071 173.651 174.700 0.036 0.000 1.037 61 T CA 1.102 63.221 62.100 0.031 0.000 1.146 61 T CB -0.713 68.179 68.868 0.040 0.000 0.865 61 T HN 0.117 nan 8.240 nan 0.000 0.435 62 P HA -0.077 nan 4.420 nan 0.000 0.216 62 P C 1.439 178.758 177.300 0.031 0.000 1.150 62 P CA 1.038 64.158 63.100 0.034 0.000 0.837 62 P CB 0.023 31.743 31.700 0.033 0.000 0.786 63 E N -0.275 119.941 120.200 0.027 0.000 2.046 63 E HA -0.174 4.180 4.350 0.008 0.000 0.190 63 E C 2.080 178.698 176.600 0.029 0.000 0.982 63 E CA 0.838 57.252 56.400 0.024 0.000 0.800 63 E CB -0.102 29.608 29.700 0.016 0.000 0.756 63 E HN 0.069 nan 8.360 nan 0.000 0.449 64 R N 0.081 120.595 120.500 0.024 0.000 2.081 64 R HA -0.116 4.228 4.340 0.008 0.000 0.235 64 R C 2.484 178.813 176.300 0.048 0.000 1.131 64 R CA 1.452 57.564 56.100 0.019 0.000 0.960 64 R CB -0.304 30.000 30.300 0.007 0.000 0.856 64 R HN 0.130 nan 8.270 nan 0.000 0.436 65 V N 1.066 121.023 119.914 0.072 0.000 2.343 65 V HA -0.255 3.870 4.120 0.008 0.000 0.247 65 V C 2.472 178.681 176.094 0.192 0.000 1.051 65 V CA 1.948 64.332 62.300 0.141 0.000 1.036 65 V CB -0.764 31.116 31.823 0.095 0.000 0.654 65 V HN 0.416 nan 8.190 nan 0.000 0.451 66 A N -0.022 122.863 122.820 0.108 0.000 1.865 66 A HA -0.269 4.056 4.320 0.008 0.000 0.217 66 A C 2.300 179.966 177.584 0.136 0.000 1.191 66 A CA 2.190 54.289 52.037 0.104 0.000 0.623 66 A CB -0.479 18.553 19.000 0.054 0.000 0.826 66 A HN 0.549 nan 8.150 nan 0.000 0.444 67 K N -0.393 120.064 120.400 0.094 0.000 2.097 67 K HA -0.028 4.296 4.320 0.008 0.000 0.206 67 K C 2.320 178.980 176.600 0.100 0.000 1.049 67 K CA 1.025 57.360 56.287 0.080 0.000 0.933 67 K CB -0.330 32.189 32.500 0.032 0.000 0.717 67 K HN 0.451 nan 8.250 nan 0.000 0.442 68 A N 0.734 123.606 122.820 0.087 0.000 1.877 68 A HA -0.177 4.148 4.320 0.008 0.000 0.216 68 A C 1.764 179.373 177.584 0.041 0.000 1.186 68 A CA 1.304 53.359 52.037 0.031 0.000 0.620 68 A CB -0.936 18.055 19.000 -0.015 0.000 0.822 68 A HN 0.438 nan 8.150 nan 0.000 0.443 69 W N -0.336 120.988 121.300 0.040 0.000 2.425 69 W HA 0.072 4.737 4.660 0.009 0.000 0.277 69 W C 2.664 179.218 176.519 0.059 0.000 1.231 69 W CA 1.182 58.551 57.345 0.040 0.000 1.248 69 W CB -0.089 29.372 29.460 0.000 0.000 1.117 69 W HN 0.416 nan 8.180 nan 0.000 0.568 70 A N -0.562 122.406 122.820 0.245 0.000 1.898 70 A HA -0.191 4.134 4.320 0.008 0.000 0.216 70 A C 1.779 179.444 177.584 0.136 0.000 1.181 70 A CA 1.424 53.564 52.037 0.172 0.000 0.620 70 A CB -1.180 17.903 19.000 0.138 0.000 0.819 70 A HN 0.330 nan 8.150 nan 0.000 0.442 71 F N 0.593 120.534 119.950 -0.014 0.000 2.146 71 F HA -0.043 4.488 4.527 0.007 0.000 0.298 71 F C 1.796 177.535 175.800 -0.101 0.000 1.096 71 F CA 1.486 59.450 58.000 -0.062 0.000 1.275 71 F CB -0.184 38.763 39.000 -0.089 0.000 1.008 71 F HN 0.109 nan 8.300 nan 0.000 0.480 72 L N -0.139 121.053 121.223 -0.052 0.000 2.362 72 L HA -0.128 4.217 4.340 0.008 0.000 0.219 72 L C 1.745 178.489 176.870 -0.211 0.000 1.134 72 L CA 1.564 56.263 54.840 -0.236 0.000 0.807 72 L CB -0.954 40.836 42.059 -0.449 0.000 0.927 72 L HN 0.345 nan 8.230 nan 0.000 0.447 73 T N -4.178 110.337 114.554 -0.065 0.000 3.129 73 T HA 0.075 4.430 4.350 0.008 0.000 0.267 73 T C 1.639 176.348 174.700 0.015 0.000 1.018 73 T CA -0.517 61.618 62.100 0.059 0.000 0.903 73 T CB -0.021 69.049 68.868 0.336 0.000 1.067 73 T HN 0.347 nan 8.240 nan 0.000 0.549 74 R N 1.349 121.763 120.500 -0.144 0.000 2.193 74 R HA 0.049 4.393 4.340 0.008 0.000 0.229 74 R C 2.269 178.460 176.300 -0.182 0.000 1.110 74 R CA 1.493 57.502 56.100 -0.152 0.000 0.988 74 R CB -1.256 28.886 30.300 -0.264 0.000 0.871 74 R HN 0.360 nan 8.270 nan 0.000 0.458 75 G N 0.672 109.298 108.800 -0.291 0.000 2.450 75 G HA2 -0.280 3.684 3.960 0.008 0.000 0.220 75 G HA3 -0.280 3.684 3.960 0.008 0.000 0.220 75 G C 0.709 175.431 174.900 -0.295 0.000 1.130 75 G CA 0.665 45.549 45.100 -0.361 0.000 0.760 75 G HN 0.365 nan 8.290 nan 0.000 0.557 76 Y N 0.492 120.713 120.300 -0.132 0.000 2.274 76 Y HA 0.019 4.574 4.550 0.009 0.000 0.290 76 Y C 2.834 178.679 175.900 -0.091 0.000 1.145 76 Y CA 1.029 59.075 58.100 -0.090 0.000 1.203 76 Y CB -0.018 38.418 38.460 -0.040 0.000 0.984 76 Y HN 0.100 nan 8.280 nan 0.000 0.533 77 R N 0.048 120.585 120.500 0.062 0.000 2.317 77 R HA 0.087 4.432 4.340 0.008 0.000 0.208 77 R C 0.127 176.400 176.300 -0.046 0.000 0.914 77 R CA 0.023 56.129 56.100 0.009 0.000 1.060 77 R CB 0.072 30.379 30.300 0.012 0.000 1.015 77 R HN 0.383 nan 8.270 nan 0.000 0.498 78 Q N 0.581 120.322 119.800 -0.098 0.000 2.221 78 Q HA 0.350 4.695 4.340 0.008 0.000 0.242 78 Q C -0.407 175.520 176.000 -0.123 0.000 0.940 78 Q CA -0.449 55.279 55.803 -0.126 0.000 0.896 78 Q CB 1.610 30.236 28.738 -0.187 0.000 1.226 78 Q HN -0.017 nan 8.270 nan 0.000 0.463 79 R N 1.230 121.667 120.500 -0.104 0.000 2.494 79 R HA 0.164 4.509 4.340 0.008 0.000 0.305 79 R C 0.473 176.718 176.300 -0.092 0.000 0.959 79 R CA -0.511 55.539 56.100 -0.084 0.000 0.864 79 R CB 1.226 31.493 30.300 -0.055 0.000 1.159 79 R HN 0.528 nan 8.270 nan 0.000 0.446 80 L N 3.070 124.245 121.223 -0.080 0.000 2.021 80 L HA -0.241 4.104 4.340 0.008 0.000 0.215 80 L C 2.135 178.963 176.870 -0.070 0.000 1.074 80 L CA 2.067 56.868 54.840 -0.065 0.000 0.760 80 L CB -0.430 41.624 42.059 -0.008 0.000 0.889 80 L HN 0.762 nan 8.230 nan 0.000 0.433 81 E N -0.626 119.538 120.200 -0.060 0.000 2.085 81 E HA -0.282 4.073 4.350 0.008 0.000 0.194 81 E C 1.939 178.496 176.600 -0.070 0.000 0.994 81 E CA 1.858 58.220 56.400 -0.064 0.000 0.801 81 E CB -0.120 29.550 29.700 -0.050 0.000 0.743 81 E HN 0.712 nan 8.360 nan 0.000 0.453 82 E N -0.270 119.891 120.200 -0.066 0.000 2.158 82 E HA -0.103 4.251 4.350 0.008 0.000 0.191 82 E C 2.192 178.748 176.600 -0.073 0.000 0.982 82 E CA 0.828 57.190 56.400 -0.064 0.000 0.823 82 E CB 0.228 29.895 29.700 -0.056 0.000 0.766 82 E HN 0.127 nan 8.360 nan 0.000 0.468 83 V N 0.938 120.800 119.914 -0.087 0.000 2.343 83 V HA -0.212 3.913 4.120 0.008 0.000 0.247 83 V C 2.222 178.257 176.094 -0.098 0.000 1.051 83 V CA 1.305 63.548 62.300 -0.094 0.000 1.036 83 V CB -0.165 31.589 31.823 -0.114 0.000 0.654 83 V HN 0.142 nan 8.190 nan 0.000 0.451 84 V N 0.184 120.031 119.914 -0.112 0.000 2.548 84 V HA 0.084 4.209 4.120 0.008 0.000 0.249 84 V C 1.855 177.872 176.094 -0.129 0.000 1.055 84 V CA 1.140 63.354 62.300 -0.143 0.000 1.065 84 V CB -1.249 30.475 31.823 -0.165 0.000 0.681 84 V HN 0.735 nan 8.190 nan 0.000 0.462 85 G N 0.415 109.155 108.800 -0.100 0.000 2.412 85 G HA2 -0.009 3.956 3.960 0.008 0.000 0.297 85 G HA3 -0.009 3.956 3.960 0.008 0.000 0.297 85 G C 0.979 175.820 174.900 -0.100 0.000 0.965 85 G CA 0.825 45.876 45.100 -0.082 0.000 1.134 85 G HN 1.384 nan 8.290 nan 0.000 0.511 86 G N 0.478 109.201 108.800 -0.129 0.000 2.559 86 G HA2 0.245 4.210 3.960 0.008 0.000 0.282 86 G HA3 0.245 4.210 3.960 0.008 0.000 0.282 86 G C 1.354 176.089 174.900 -0.274 0.000 1.177 86 G CA 2.558 47.557 45.100 -0.168 0.000 0.960 86 G HN 2.472 nan 8.290 nan 0.000 0.540 87 A N -2.217 120.395 122.820 -0.347 0.000 2.748 87 A HA 0.096 4.421 4.320 0.008 0.000 0.297 87 A C 0.647 177.640 177.584 -0.984 0.000 1.508 87 A CA 2.029 53.702 52.037 -0.607 0.000 0.799 87 A CB -1.871 16.992 19.000 -0.227 0.000 1.011 87 A HN 2.169 nan 8.150 nan 0.000 0.500 88 V N 0.332 119.689 119.914 -0.929 0.000 2.378 88 V HA 0.695 4.820 4.120 0.008 0.000 0.288 88 V C -0.200 175.484 176.094 -0.684 0.000 1.016 88 V CA -0.442 61.465 62.300 -0.655 0.000 0.840 88 V CB 1.003 32.630 31.823 -0.326 0.000 0.994 88 V HN 0.406 nan 8.190 nan 0.000 0.431 89 F N 5.661 125.616 119.950 0.009 0.000 2.523 89 F HA 0.681 5.213 4.527 0.007 0.000 0.329 89 F C -2.095 173.725 175.800 0.033 0.000 1.061 89 F CA -3.093 54.919 58.000 0.021 0.000 0.967 89 F CB 1.207 40.224 39.000 0.028 0.000 1.218 89 F HN 0.256 nan 8.300 nan 0.000 0.480 90 P HA 0.165 nan 4.420 nan 0.000 0.271 90 P C -0.833 176.551 177.300 0.140 0.000 1.216 90 P CA -0.175 63.007 63.100 0.136 0.000 0.776 90 P CB 0.756 32.517 31.700 0.102 0.000 0.881 91 A N 3.305 126.192 122.820 0.112 0.000 2.498 91 A HA 0.058 4.383 4.320 0.008 0.000 0.239 91 A C 1.283 178.909 177.584 0.069 0.000 1.068 91 A CA 0.044 52.141 52.037 0.100 0.000 0.766 91 A CB -0.120 18.930 19.000 0.084 0.000 1.003 91 A HN 0.547 nan 8.150 nan 0.000 0.497 92 E N 0.887 121.121 120.200 0.057 0.000 2.400 92 E HA 0.196 4.551 4.350 0.008 0.000 0.195 92 E C 0.881 177.494 176.600 0.022 0.000 1.012 92 E CA 1.005 57.425 56.400 0.034 0.000 0.875 92 E CB 0.610 30.325 29.700 0.025 0.000 0.859 92 E HN 0.851 nan 8.360 nan 0.000 0.498 93 G N 0.037 108.849 108.800 0.020 0.000 2.548 93 G HA2 0.213 4.178 3.960 0.008 0.000 0.301 93 G HA3 0.213 4.178 3.960 0.008 0.000 0.301 93 G C 0.026 174.929 174.900 0.005 0.000 1.349 93 G CA 0.117 45.223 45.100 0.009 0.000 0.792 93 G HN -0.000 nan 8.290 nan 0.000 0.481 94 S N -1.126 114.574 115.700 0.000 0.000 2.523 94 S HA 0.280 4.755 4.470 0.008 0.000 0.217 94 S C 0.414 175.004 174.600 -0.016 0.000 0.996 94 S CA 0.111 58.311 58.200 -0.001 0.000 0.921 94 S CB 0.375 63.580 63.200 0.008 0.000 0.829 94 S HN 0.411 nan 8.310 nan 0.000 0.495 95 E N 1.774 121.959 120.200 -0.025 0.000 2.392 95 E HA 0.284 4.639 4.350 0.008 0.000 0.259 95 E C -0.031 176.527 176.600 -0.070 0.000 1.108 95 E CA -0.161 56.221 56.400 -0.030 0.000 0.916 95 E CB 0.296 29.985 29.700 -0.018 0.000 0.989 95 E HN 0.425 nan 8.360 nan 0.000 0.432 96 M N 1.614 121.186 119.600 -0.046 0.000 2.249 96 M HA 0.083 4.567 4.480 0.008 0.000 0.340 96 M C -1.120 175.097 176.300 -0.140 0.000 1.166 96 M CA 0.040 55.303 55.300 -0.063 0.000 1.115 96 M CB 0.384 33.015 32.600 0.052 0.000 1.606 96 M HN 0.131 nan 8.290 nan 0.000 0.448 97 V N 5.833 125.579 119.914 -0.279 0.000 2.448 97 V HA 0.475 4.600 4.120 0.008 0.000 0.295 97 V C -0.676 175.340 176.094 -0.131 0.000 1.025 97 V CA -0.734 61.416 62.300 -0.249 0.000 0.859 97 V CB 1.746 33.335 31.823 -0.391 0.000 0.988 97 V HN 0.669 nan 8.190 nan 0.000 0.431 98 V N 5.596 125.467 119.914 -0.071 0.000 2.407 98 V HA 0.411 4.536 4.120 0.008 0.000 0.291 98 V C -0.303 175.781 176.094 -0.017 0.000 1.018 98 V CA -0.573 61.733 62.300 0.010 0.000 0.842 98 V CB 1.960 33.825 31.823 0.071 0.000 0.996 98 V HN 0.592 nan 8.190 nan 0.000 0.426 99 V N 6.711 126.587 119.914 -0.063 0.000 2.294 99 V HA 0.385 4.510 4.120 0.008 0.000 0.272 99 V C 0.309 176.435 176.094 0.053 0.000 1.027 99 V CA -0.693 61.570 62.300 -0.062 0.000 0.823 99 V CB 0.934 32.614 31.823 -0.240 0.000 1.030 99 V HN 0.950 nan 8.190 nan 0.000 0.457 100 K N 2.400 122.876 120.400 0.126 0.000 2.185 100 K HA 0.796 5.121 4.320 0.008 0.000 0.240 100 K C 0.759 177.517 176.600 0.264 0.000 0.983 100 K CA -0.237 56.222 56.287 0.288 0.000 0.873 100 K CB 1.565 34.197 32.500 0.220 0.000 1.118 100 K HN 0.757 nan 8.250 nan 0.000 0.441 101 G N 0.038 109.077 108.800 0.398 0.000 2.221 101 G HA2 -0.218 3.747 3.960 0.008 0.000 0.265 101 G HA3 -0.218 3.747 3.960 0.008 0.000 0.265 101 G C -0.189 174.759 174.900 0.081 0.000 1.041 101 G CA 0.069 45.282 45.100 0.189 0.000 0.807 101 G HN 0.379 nan 8.290 nan 0.000 0.502 102 V N 2.597 122.535 119.914 0.040 0.000 2.381 102 V HA 0.260 4.385 4.120 0.008 0.000 0.257 102 V C 1.093 177.235 176.094 0.080 0.000 1.057 102 V CA -0.234 62.105 62.300 0.066 0.000 1.013 102 V CB 0.715 32.581 31.823 0.072 0.000 1.069 102 V HN 0.611 nan 8.190 nan 0.000 0.484 103 E N 6.149 126.396 120.200 0.078 0.000 2.415 103 E HA 0.211 4.565 4.350 0.008 0.000 0.262 103 E C -0.728 175.927 176.600 0.092 0.000 1.038 103 E CA -0.160 56.261 56.400 0.035 0.000 0.921 103 E CB 1.141 30.843 29.700 0.003 0.000 0.950 103 E HN 0.524 nan 8.360 nan 0.000 0.438 104 F N 0.303 120.127 119.950 -0.210 0.000 2.626 104 F HA 0.671 5.202 4.527 0.007 0.000 0.311 104 F C -1.988 173.569 175.800 -0.405 0.000 1.088 104 F CA -1.317 56.580 58.000 -0.171 0.000 0.949 104 F CB 1.279 40.202 39.000 -0.129 0.000 1.322 104 F HN 0.292 nan 8.300 nan 0.000 0.461 105 Y N 0.961 121.155 120.300 -0.178 0.000 2.457 105 Y HA 0.668 5.222 4.550 0.008 0.000 0.343 105 Y C 0.051 175.823 175.900 -0.213 0.000 0.994 105 Y CA -0.729 57.184 58.100 -0.311 0.000 1.031 105 Y CB 2.276 40.591 38.460 -0.241 0.000 1.246 105 Y HN 0.982 nan 8.280 nan 0.000 0.449 106 S N 2.359 117.889 115.700 -0.284 0.000 2.794 106 S HA 0.768 5.243 4.470 0.008 0.000 0.299 106 S C -1.724 172.704 174.600 -0.287 0.000 1.179 106 S CA -0.726 57.255 58.200 -0.366 0.000 0.838 106 S CB 1.256 64.086 63.200 -0.618 0.000 1.206 106 S HN 0.511 nan 8.310 nan 0.000 0.523 107 M N 2.413 121.978 119.600 -0.058 0.000 2.263 107 M HA 0.330 4.815 4.480 0.008 0.000 0.295 107 M C -0.476 176.108 176.300 0.474 0.000 1.028 107 M CA -0.514 54.904 55.300 0.197 0.000 0.921 107 M CB 0.712 33.370 32.600 0.096 0.000 1.601 107 M HN 0.938 nan 8.290 nan 0.000 0.440 108 C N 1.761 121.432 119.300 0.619 0.000 2.653 108 C HA 0.211 4.675 4.460 0.008 0.000 0.421 108 C C 1.511 176.707 174.990 0.343 0.000 1.334 108 C CA -0.371 58.970 59.018 0.539 0.000 1.885 108 C CB -0.594 27.455 27.740 0.516 0.000 2.645 108 C HN 1.056 nan 8.230 nan 0.000 0.601 109 E N 1.015 121.315 120.200 0.167 0.000 2.347 109 E HA -0.196 4.159 4.350 0.008 0.000 0.196 109 E C 0.980 177.510 176.600 -0.117 0.000 1.008 109 E CA 1.451 57.852 56.400 0.001 0.000 0.852 109 E CB -0.361 29.273 29.700 -0.111 0.000 0.783 109 E HN 0.961 nan 8.360 nan 0.000 0.505 110 H N -0.229 118.888 119.070 0.077 0.000 2.372 110 H HA 0.083 4.644 4.556 0.008 0.000 0.301 110 H C 0.915 176.089 175.328 -0.257 0.000 1.065 110 H CA 1.717 57.700 56.048 -0.108 0.000 1.364 110 H CB 0.075 29.737 29.762 -0.168 0.000 1.406 110 H HN 0.341 nan 8.280 nan 0.000 0.521 111 H N -0.913 118.319 119.070 0.270 0.000 3.170 111 H HA 0.318 4.879 4.556 0.008 0.000 0.264 111 H C 0.052 175.515 175.328 0.225 0.000 1.113 111 H CA -0.019 56.162 56.048 0.221 0.000 1.194 111 H CB 0.998 30.884 29.762 0.208 0.000 1.553 111 H HN -0.024 nan 8.280 nan 0.000 0.538 112 L N 0.909 122.345 121.223 0.355 0.000 3.717 112 L HA -0.217 4.127 4.340 0.008 0.000 0.411 112 L C -1.095 176.012 176.870 0.395 0.000 1.233 112 L CA 0.331 55.407 54.840 0.394 0.000 0.917 112 L CB -1.842 40.406 42.059 0.314 0.000 1.902 112 L HN 0.249 nan 8.230 nan 0.000 0.894 113 L N -0.364 121.079 121.223 0.365 0.000 2.346 113 L HA 0.627 4.971 4.340 0.008 0.000 0.274 113 L C -2.070 174.981 176.870 0.302 0.000 1.007 113 L CA -1.936 53.083 54.840 0.297 0.000 0.818 113 L CB 1.959 44.174 42.059 0.259 0.000 1.284 113 L HN -0.248 nan 8.230 nan 0.000 0.424 114 P HA 0.075 nan 4.420 nan 0.000 0.268 114 P C -1.267 176.243 177.300 0.350 0.000 1.205 114 P CA 0.182 63.419 63.100 0.227 0.000 0.771 114 P CB 0.257 32.057 31.700 0.168 0.000 0.858 115 F N 2.563 122.587 119.950 0.125 0.000 2.569 115 F HA 0.820 5.351 4.527 0.006 0.000 0.312 115 F C -1.381 174.329 175.800 -0.151 0.000 1.109 115 F CA -1.365 56.546 58.000 -0.148 0.000 0.919 115 F CB 1.230 39.946 39.000 -0.473 0.000 1.211 115 F HN 0.277 nan 8.300 nan 0.000 0.446 116 F N 0.784 120.446 119.950 -0.480 0.000 2.711 116 F HA 1.039 5.569 4.527 0.005 0.000 0.313 116 F C -0.114 175.130 175.800 -0.928 0.000 1.141 116 F CA -0.840 56.485 58.000 -1.125 0.000 0.941 116 F CB 1.431 39.816 39.000 -1.025 0.000 1.349 116 F HN 1.034 nan 8.300 nan 0.000 0.464 117 G N 0.997 109.140 108.800 -1.095 0.000 2.601 117 G HA2 0.400 4.365 3.960 0.008 0.000 0.080 117 G HA3 0.400 4.365 3.960 0.008 0.000 0.080 117 G C -1.932 172.862 174.900 -0.176 0.000 1.046 117 G CA -0.894 43.954 45.100 -0.421 0.000 1.143 117 G HN 0.725 nan 8.290 nan 0.000 0.507 118 K N -0.699 119.801 120.400 0.167 0.000 2.477 118 K HA 0.707 5.032 4.320 0.008 0.000 0.255 118 K C -1.473 175.096 176.600 -0.052 0.000 0.952 118 K CA -0.737 55.602 56.287 0.087 0.000 0.826 118 K CB 3.236 35.686 32.500 -0.083 0.000 1.331 118 K HN 0.334 nan 8.250 nan 0.000 0.437 119 V N 2.552 122.350 119.914 -0.193 0.000 2.540 119 V HA 0.344 4.469 4.120 0.008 0.000 0.302 119 V C -0.843 175.041 176.094 -0.350 0.000 1.035 119 V CA -0.886 61.247 62.300 -0.279 0.000 0.873 119 V CB 1.436 33.159 31.823 -0.167 0.000 0.992 119 V HN 0.696 nan 8.190 nan 0.000 0.428 120 H N 4.984 124.107 119.070 0.089 0.000 2.489 120 H HA 0.649 5.209 4.556 0.007 0.000 0.343 120 H C -0.807 174.645 175.328 0.207 0.000 1.086 120 H CA -0.505 55.621 56.048 0.131 0.000 1.198 120 H CB 2.251 32.081 29.762 0.114 0.000 1.490 120 H HN 0.470 nan 8.280 nan 0.000 0.504 121 I N 1.412 122.113 120.570 0.217 0.000 2.509 121 I HA 0.509 4.684 4.170 0.008 0.000 0.293 121 I C 0.398 176.467 176.117 -0.080 0.000 1.020 121 I CA -0.708 60.594 61.300 0.003 0.000 1.088 121 I CB 2.506 40.355 38.000 -0.252 0.000 1.267 121 I HN 0.605 nan 8.210 nan 0.000 0.430 122 G N 4.610 113.123 108.800 -0.480 0.000 2.638 122 G HA2 0.724 4.689 3.960 0.008 0.000 0.302 122 G HA3 0.724 4.689 3.960 0.008 0.000 0.302 122 G C -1.852 172.720 174.900 -0.547 0.000 1.365 122 G CA -0.484 44.292 45.100 -0.540 0.000 0.987 122 G HN 0.656 nan 8.290 nan 0.000 0.495 123 Y N 0.166 120.276 120.300 -0.316 0.000 2.592 123 Y HA 0.716 5.270 4.550 0.007 0.000 0.334 123 Y C -1.585 174.366 175.900 0.084 0.000 1.136 123 Y CA -1.787 56.154 58.100 -0.264 0.000 1.042 123 Y CB 1.462 39.794 38.460 -0.214 0.000 1.325 123 Y HN 0.401 nan 8.280 nan 0.000 0.457 124 I N 4.749 125.416 120.570 0.162 0.000 2.355 124 I HA 0.356 4.531 4.170 0.008 0.000 0.288 124 I C -2.466 173.724 176.117 0.122 0.000 0.999 124 I CA -2.592 58.749 61.300 0.069 0.000 1.163 124 I CB 1.349 39.456 38.000 0.178 0.000 1.316 124 I HN 0.494 nan 8.210 nan 0.000 0.454 125 P HA 0.131 nan 4.420 nan 0.000 0.274 125 P C -0.634 176.740 177.300 0.123 0.000 1.246 125 P CA -0.164 63.051 63.100 0.192 0.000 0.795 125 P CB 1.465 33.261 31.700 0.160 0.000 1.006 126 D N -0.326 120.146 120.400 0.121 0.000 2.613 126 D HA 0.351 4.995 4.640 0.008 0.000 0.312 126 D C 1.143 177.483 176.300 0.068 0.000 1.202 126 D CA -0.078 53.969 54.000 0.078 0.000 0.825 126 D CB -0.915 39.925 40.800 0.066 0.000 1.113 126 D HN 0.619 nan 8.370 nan 0.000 0.502 127 G N 2.113 110.955 108.800 0.070 0.000 2.205 127 G HA2 -0.265 3.699 3.960 0.008 0.000 0.261 127 G HA3 -0.265 3.699 3.960 0.008 0.000 0.261 127 G C 0.262 175.208 174.900 0.076 0.000 0.980 127 G CA 0.266 45.404 45.100 0.063 0.000 0.632 127 G HN 0.461 nan 8.290 nan 0.000 0.533 128 K N 0.333 120.792 120.400 0.098 0.000 2.482 128 K HA 0.658 4.983 4.320 0.008 0.000 0.251 128 K C 0.021 176.728 176.600 0.179 0.000 0.936 128 K CA -0.761 55.586 56.287 0.100 0.000 0.791 128 K CB 2.223 34.745 32.500 0.036 0.000 1.213 128 K HN 0.469 nan 8.250 nan 0.000 0.428 129 I N -0.325 120.367 120.570 0.203 0.000 2.797 129 I HA 0.570 4.745 4.170 0.008 0.000 0.307 129 I C -1.039 175.182 176.117 0.173 0.000 1.033 129 I CA -1.363 60.134 61.300 0.328 0.000 1.071 129 I CB 1.311 39.528 38.000 0.361 0.000 1.255 129 I HN 0.355 nan 8.210 nan 0.000 0.445 130 L N 2.800 124.113 121.223 0.151 0.000 2.334 130 L HA 0.728 5.073 4.340 0.008 0.000 0.272 130 L C 0.515 177.434 176.870 0.081 0.000 1.020 130 L CA 0.064 54.832 54.840 -0.121 0.000 0.812 130 L CB 1.655 43.354 42.059 -0.601 0.000 1.264 130 L HN 0.835 nan 8.230 nan 0.000 0.439 131 G N 4.134 112.942 108.800 0.013 0.000 2.313 131 G HA2 0.216 4.180 3.960 0.008 0.000 0.250 131 G HA3 0.216 4.180 3.960 0.008 0.000 0.250 131 G C 0.976 175.969 174.900 0.155 0.000 1.281 131 G CA -0.307 44.930 45.100 0.228 0.000 0.917 131 G HN 0.849 nan 8.290 nan 0.000 0.501 132 L N 2.620 124.009 121.223 0.277 0.000 2.034 132 L HA -0.281 4.064 4.340 0.008 0.000 0.217 132 L C 3.193 180.245 176.870 0.304 0.000 1.077 132 L CA 2.160 57.218 54.840 0.363 0.000 0.769 132 L CB -0.693 41.517 42.059 0.251 0.000 0.890 132 L HN 0.727 nan 8.230 nan 0.000 0.435 133 S N -0.924 114.879 115.700 0.171 0.000 2.442 133 S HA -0.128 4.347 4.470 0.008 0.000 0.236 133 S C 1.862 176.506 174.600 0.073 0.000 1.007 133 S CA 0.636 58.909 58.200 0.121 0.000 0.965 133 S CB -0.218 63.033 63.200 0.084 0.000 0.773 133 S HN 0.310 nan 8.310 nan 0.000 0.504 134 K N 0.787 121.181 120.400 -0.010 0.000 2.211 134 K HA 0.097 4.422 4.320 0.008 0.000 0.203 134 K C 1.428 177.944 176.600 -0.139 0.000 1.050 134 K CA 0.715 56.924 56.287 -0.129 0.000 0.945 134 K CB -0.723 31.622 32.500 -0.259 0.000 0.732 134 K HN 0.501 nan 8.250 nan 0.000 0.451 135 F N 1.278 121.226 119.950 -0.005 0.000 2.171 135 F HA -0.147 4.386 4.527 0.010 0.000 0.300 135 F C 2.445 178.250 175.800 0.009 0.000 1.090 135 F CA 1.195 59.189 58.000 -0.009 0.000 1.293 135 F CB -0.699 38.304 39.000 0.006 0.000 1.013 135 F HN 0.006 nan 8.300 nan 0.000 0.486 136 A N 0.105 123.048 122.820 0.205 0.000 1.898 136 A HA -0.147 4.178 4.320 0.008 0.000 0.216 136 A C 2.313 179.941 177.584 0.074 0.000 1.181 136 A CA 1.277 53.392 52.037 0.131 0.000 0.620 136 A CB -0.572 18.498 19.000 0.116 0.000 0.819 136 A HN 0.285 nan 8.150 nan 0.000 0.442 137 R N -0.604 119.918 120.500 0.037 0.000 2.096 137 R HA -0.021 4.324 4.340 0.008 0.000 0.235 137 R C 1.911 178.193 176.300 -0.030 0.000 1.127 137 R CA 1.472 57.565 56.100 -0.012 0.000 0.968 137 R CB -0.451 29.827 30.300 -0.036 0.000 0.861 137 R HN 0.562 nan 8.270 nan 0.000 0.440 138 I N 0.105 120.677 120.570 0.004 0.000 2.286 138 I HA -0.230 3.945 4.170 0.008 0.000 0.245 138 I C 2.249 178.446 176.117 0.133 0.000 1.104 138 I CA 0.923 62.256 61.300 0.055 0.000 1.397 138 I CB -0.174 37.876 38.000 0.084 0.000 1.072 138 I HN -0.052 nan 8.210 nan 0.000 0.417 139 V N 0.946 120.927 119.914 0.112 0.000 2.255 139 V HA -0.337 3.788 4.120 0.008 0.000 0.247 139 V C 2.070 178.198 176.094 0.057 0.000 1.051 139 V CA 2.155 64.510 62.300 0.092 0.000 1.018 139 V CB -0.655 31.211 31.823 0.072 0.000 0.641 139 V HN 0.413 nan 8.190 nan 0.000 0.445 140 D N -0.783 119.627 120.400 0.017 0.000 2.144 140 D HA -0.200 4.445 4.640 0.008 0.000 0.199 140 D C 2.024 178.232 176.300 -0.154 0.000 0.984 140 D CA 1.460 55.432 54.000 -0.046 0.000 0.834 140 D CB -0.305 40.463 40.800 -0.053 0.000 0.955 140 D HN 0.428 nan 8.370 nan 0.000 0.465 141 M N -0.709 118.764 119.600 -0.211 0.000 2.108 141 M HA -0.201 4.284 4.480 0.008 0.000 0.261 141 M C 1.363 177.322 176.300 -0.567 0.000 1.066 141 M CA 1.544 56.586 55.300 -0.430 0.000 1.107 141 M CB -0.026 32.231 32.600 -0.572 0.000 1.356 141 M HN -0.090 nan 8.290 nan 0.000 0.406 142 F N -0.399 119.469 119.950 -0.137 0.000 2.473 142 F HA 0.224 4.755 4.527 0.007 0.000 0.294 142 F C 2.480 178.185 175.800 -0.158 0.000 1.103 142 F CA 0.782 58.694 58.000 -0.146 0.000 1.442 142 F CB -0.818 38.118 39.000 -0.107 0.000 1.097 142 F HN 0.182 nan 8.300 nan 0.000 0.547 143 A N 0.286 123.106 122.820 0.001 0.000 1.929 143 A HA -0.072 4.253 4.320 0.008 0.000 0.216 143 A C 1.604 179.121 177.584 -0.111 0.000 1.176 143 A CA 0.607 52.631 52.037 -0.022 0.000 0.628 143 A CB -0.548 18.496 19.000 0.074 0.000 0.816 143 A HN 0.222 nan 8.150 nan 0.000 0.444 144 R N 0.522 120.905 120.500 -0.195 0.000 4.576 144 R HA 0.308 4.653 4.340 0.008 0.000 0.185 144 R C -0.395 175.683 176.300 -0.369 0.000 1.837 144 R CA 0.197 56.129 56.100 -0.280 0.000 1.520 144 R CB -0.195 29.884 30.300 -0.367 0.000 1.403 144 R HN 0.444 nan 8.270 nan 0.000 0.831 145 R N -0.238 120.064 120.500 -0.331 0.000 2.762 145 R HA 0.376 4.721 4.340 0.008 0.000 0.271 145 R C -0.991 175.265 176.300 -0.074 0.000 1.038 145 R CA -1.061 54.735 56.100 -0.507 0.000 0.906 145 R CB 1.066 30.882 30.300 -0.807 0.000 1.259 145 R HN 0.067 nan 8.270 nan 0.000 0.457 146 L N 2.413 123.727 121.223 0.151 0.000 2.290 146 L HA 0.343 4.688 4.340 0.008 0.000 0.284 146 L C -0.007 176.997 176.870 0.223 0.000 1.078 146 L CA -0.179 54.813 54.840 0.253 0.000 0.815 146 L CB 0.836 43.082 42.059 0.312 0.000 1.162 146 L HN 0.370 nan 8.230 nan 0.000 0.435 147 Q N 2.294 122.271 119.800 0.294 0.000 2.668 147 Q HA 0.649 4.993 4.340 0.008 0.000 0.298 147 Q C -1.314 174.882 176.000 0.326 0.000 1.071 147 Q CA -0.753 55.246 55.803 0.328 0.000 0.789 147 Q CB 3.200 32.191 28.738 0.421 0.000 1.497 147 Q HN 0.306 nan 8.270 nan 0.000 0.460 148 V N 1.379 121.445 119.914 0.253 0.000 2.577 148 V HA 0.150 4.275 4.120 0.008 0.000 0.303 148 V C 0.984 177.157 176.094 0.131 0.000 1.042 148 V CA -0.385 62.008 62.300 0.155 0.000 0.872 148 V CB 1.756 33.665 31.823 0.143 0.000 0.998 148 V HN 0.784 nan 8.190 nan 0.000 0.423 149 Q N 2.268 122.060 119.800 -0.013 0.000 2.135 149 Q HA -0.239 4.106 4.340 0.008 0.000 0.204 149 Q C 1.495 177.538 176.000 0.071 0.000 0.981 149 Q CA 2.394 58.253 55.803 0.094 0.000 0.856 149 Q CB 0.311 29.091 28.738 0.070 0.000 0.902 149 Q HN 0.886 nan 8.270 nan 0.000 0.425 150 E N -0.007 120.214 120.200 0.035 0.000 2.110 150 E HA -0.196 4.158 4.350 0.008 0.000 0.193 150 E C 1.856 178.466 176.600 0.016 0.000 0.988 150 E CA 1.259 57.672 56.400 0.021 0.000 0.804 150 E CB -0.149 29.559 29.700 0.014 0.000 0.745 150 E HN 0.261 nan 8.360 nan 0.000 0.458 151 R N 0.282 120.802 120.500 0.033 0.000 2.073 151 R HA -0.101 4.244 4.340 0.008 0.000 0.229 151 R C 2.217 178.504 176.300 -0.021 0.000 1.120 151 R CA 0.870 56.978 56.100 0.014 0.000 0.967 151 R CB -0.319 30.010 30.300 0.049 0.000 0.862 151 R HN 0.206 nan 8.270 nan 0.000 0.436 152 L N 1.075 122.310 121.223 0.020 0.000 2.043 152 L HA -0.160 4.185 4.340 0.008 0.000 0.212 152 L C 2.255 179.053 176.870 -0.120 0.000 1.075 152 L CA 2.284 57.107 54.840 -0.029 0.000 0.752 152 L CB -0.774 41.298 42.059 0.023 0.000 0.891 152 L HN 0.280 nan 8.230 nan 0.000 0.432 153 A N -1.338 121.430 122.820 -0.088 0.000 1.877 153 A HA -0.137 4.188 4.320 0.008 0.000 0.216 153 A C 2.248 179.762 177.584 -0.116 0.000 1.186 153 A CA 2.013 53.994 52.037 -0.093 0.000 0.620 153 A CB -1.088 17.889 19.000 -0.038 0.000 0.822 153 A HN 0.319 nan 8.150 nan 0.000 0.443 154 V N 0.046 119.895 119.914 -0.108 0.000 2.295 154 V HA -0.320 3.805 4.120 0.008 0.000 0.246 154 V C 2.634 178.596 176.094 -0.220 0.000 1.049 154 V CA 2.240 64.466 62.300 -0.124 0.000 1.024 154 V CB -1.024 30.747 31.823 -0.085 0.000 0.648 154 V HN 0.636 nan 8.190 nan 0.000 0.447 155 Q N -0.520 119.086 119.800 -0.323 0.000 2.124 155 Q HA -0.152 4.193 4.340 0.008 0.000 0.202 155 Q C 2.277 177.790 176.000 -0.812 0.000 0.977 155 Q CA 1.735 57.156 55.803 -0.637 0.000 0.850 155 Q CB -0.245 27.979 28.738 -0.857 0.000 0.901 155 Q HN 0.592 nan 8.270 nan 0.000 0.429 156 I N 0.567 120.809 120.570 -0.546 0.000 2.202 156 I HA -0.264 3.911 4.170 0.008 0.000 0.242 156 I C 2.446 178.441 176.117 -0.203 0.000 1.091 156 I CA 0.940 62.053 61.300 -0.313 0.000 1.368 156 I CB -0.407 37.508 38.000 -0.142 0.000 1.058 156 I HN 0.153 nan 8.210 nan 0.000 0.410 157 A N 0.514 123.222 122.820 -0.185 0.000 1.902 157 A HA -0.224 4.100 4.320 0.008 0.000 0.217 157 A C 2.204 179.697 177.584 -0.151 0.000 1.181 157 A CA 1.703 53.651 52.037 -0.149 0.000 0.623 157 A CB -0.589 18.333 19.000 -0.129 0.000 0.818 157 A HN 0.451 nan 8.150 nan 0.000 0.443 158 E N -0.312 119.783 120.200 -0.177 0.000 2.150 158 E HA -0.075 4.280 4.350 0.008 0.000 0.193 158 E C 2.273 178.797 176.600 -0.126 0.000 0.985 158 E CA 0.804 57.117 56.400 -0.144 0.000 0.814 158 E CB -0.261 29.351 29.700 -0.147 0.000 0.752 158 E HN 0.628 nan 8.360 nan 0.000 0.466 159 A N 1.438 124.166 122.820 -0.154 0.000 1.898 159 A HA -0.154 4.170 4.320 0.008 0.000 0.216 159 A C 2.118 179.658 177.584 -0.073 0.000 1.181 159 A CA 0.921 52.926 52.037 -0.053 0.000 0.620 159 A CB -0.304 18.743 19.000 0.079 0.000 0.819 159 A HN 0.097 nan 8.150 nan 0.000 0.442 160 I N -0.192 120.319 120.570 -0.099 0.000 2.252 160 I HA -0.211 3.964 4.170 0.008 0.000 0.245 160 I C 2.604 178.635 176.117 -0.144 0.000 1.102 160 I CA 1.864 63.082 61.300 -0.136 0.000 1.385 160 I CB -1.395 36.547 38.000 -0.097 0.000 1.064 160 I HN 0.448 nan 8.210 nan 0.000 0.414 161 Q N 1.389 121.120 119.800 -0.116 0.000 2.061 161 Q HA -0.243 4.102 4.340 0.008 0.000 0.204 161 Q C 2.195 178.150 176.000 -0.076 0.000 0.984 161 Q CA 2.058 57.806 55.803 -0.092 0.000 0.846 161 Q CB -0.324 28.367 28.738 -0.078 0.000 0.902 161 Q HN 0.526 nan 8.270 nan 0.000 0.421 162 E N -1.198 118.960 120.200 -0.071 0.000 2.106 162 E HA -0.133 4.222 4.350 0.008 0.000 0.192 162 E C 1.752 178.310 176.600 -0.069 0.000 0.984 162 E CA 1.285 57.652 56.400 -0.056 0.000 0.806 162 E CB 0.136 29.812 29.700 -0.040 0.000 0.750 162 E HN 0.304 nan 8.360 nan 0.000 0.458 163 V N 0.789 120.645 119.914 -0.097 0.000 2.407 163 V HA -0.178 3.947 4.120 0.008 0.000 0.245 163 V C 2.126 178.142 176.094 -0.130 0.000 1.041 163 V CA 1.264 63.489 62.300 -0.124 0.000 1.040 163 V CB -0.116 31.605 31.823 -0.171 0.000 0.671 163 V HN 0.315 nan 8.190 nan 0.000 0.455 164 L N -1.418 119.724 121.223 -0.136 0.000 2.575 164 L HA 0.259 4.603 4.340 0.008 0.000 0.228 164 L C 0.750 177.593 176.870 -0.044 0.000 1.075 164 L CA 0.169 54.946 54.840 -0.105 0.000 0.867 164 L CB -0.130 41.836 42.059 -0.156 0.000 1.097 164 L HN 0.260 nan 8.230 nan 0.000 0.485 165 E N 0.439 120.612 120.200 -0.045 0.000 2.269 165 E HA -0.182 4.173 4.350 0.008 0.000 0.223 165 E C -2.143 174.467 176.600 0.016 0.000 1.244 165 E CA -0.266 56.125 56.400 -0.016 0.000 0.713 165 E CB -1.288 28.405 29.700 -0.012 0.000 1.178 165 E HN 0.370 nan 8.360 nan 0.000 0.370 166 P HA -0.055 nan 4.420 nan 0.000 0.275 166 P C 0.422 177.774 177.300 0.088 0.000 1.266 166 P CA -0.017 63.145 63.100 0.103 0.000 0.793 166 P CB 0.643 32.453 31.700 0.183 0.000 1.074 167 Q N -0.729 119.141 119.800 0.116 0.000 2.170 167 Q HA 0.078 4.423 4.340 0.008 0.000 0.203 167 Q C 0.999 177.076 176.000 0.130 0.000 0.976 167 Q CA 1.382 57.249 55.803 0.107 0.000 0.858 167 Q CB -0.198 28.605 28.738 0.109 0.000 0.907 167 Q HN 0.701 nan 8.270 nan 0.000 0.433 168 G N -1.093 107.800 108.800 0.155 0.000 2.579 168 G HA2 0.469 4.434 3.960 0.008 0.000 0.292 168 G HA3 0.469 4.434 3.960 0.008 0.000 0.292 168 G C -1.770 173.014 174.900 -0.194 0.000 1.484 168 G CA -0.644 44.539 45.100 0.138 0.000 0.813 168 G HN -0.051 nan 8.290 nan 0.000 0.515 169 V N -0.632 118.980 119.914 -0.502 0.000 2.971 169 V HA 0.945 5.070 4.120 0.008 0.000 0.309 169 V C 0.312 175.800 176.094 -1.009 0.000 1.130 169 V CA -0.189 61.624 62.300 -0.813 0.000 0.964 169 V CB 2.170 33.777 31.823 -0.361 0.000 1.029 169 V HN 1.532 nan 8.190 nan 0.000 0.427 170 G N 1.442 109.536 108.800 -1.176 0.000 2.707 170 G HA2 0.660 4.624 3.960 0.008 0.000 0.299 170 G HA3 0.660 4.624 3.960 0.008 0.000 0.299 170 G C -1.720 173.011 174.900 -0.283 0.000 1.442 170 G CA -0.512 44.240 45.100 -0.579 0.000 1.009 170 G HN 0.587 nan 8.290 nan 0.000 0.515 171 V N 2.231 122.165 119.914 0.033 0.000 2.531 171 V HA 0.579 4.704 4.120 0.008 0.000 0.301 171 V C -0.434 175.780 176.094 0.200 0.000 1.034 171 V CA -0.725 61.641 62.300 0.111 0.000 0.865 171 V CB 1.831 33.646 31.823 -0.014 0.000 0.995 171 V HN 0.599 nan 8.190 nan 0.000 0.424 172 V N 5.459 125.529 119.914 0.259 0.000 2.487 172 V HA 0.576 4.700 4.120 0.008 0.000 0.298 172 V C -0.393 175.763 176.094 0.102 0.000 1.028 172 V CA -0.579 61.839 62.300 0.196 0.000 0.860 172 V CB 2.110 34.067 31.823 0.223 0.000 0.991 172 V HN 0.606 nan 8.190 nan 0.000 0.427 173 V N 4.191 124.134 119.914 0.049 0.000 2.495 173 V HA 0.559 4.684 4.120 0.008 0.000 0.298 173 V C -0.328 175.826 176.094 0.100 0.000 1.031 173 V CA -0.564 61.726 62.300 -0.017 0.000 0.871 173 V CB 1.857 33.608 31.823 -0.121 0.000 0.988 173 V HN 0.974 nan 8.190 nan 0.000 0.432 174 E N 2.653 122.950 120.200 0.161 0.000 2.241 174 E HA 0.720 5.074 4.350 0.008 0.000 0.263 174 E C -0.395 176.346 176.600 0.235 0.000 0.882 174 E CA -0.357 56.155 56.400 0.186 0.000 0.769 174 E CB 1.930 31.731 29.700 0.169 0.000 1.185 174 E HN 0.895 nan 8.360 nan 0.000 0.415 175 G N 1.529 110.453 108.800 0.206 0.000 2.692 175 G HA2 0.524 4.489 3.960 0.008 0.000 0.291 175 G HA3 0.524 4.489 3.960 0.008 0.000 0.291 175 G C -0.968 173.909 174.900 -0.038 0.000 1.423 175 G CA -0.471 44.667 45.100 0.064 0.000 0.843 175 G HN 0.540 nan 8.290 nan 0.000 0.486 176 V N -1.648 118.055 119.914 -0.351 0.000 2.547 176 V HA 0.683 4.807 4.120 0.008 0.000 0.299 176 V C -0.582 175.301 176.094 -0.352 0.000 1.040 176 V CA -0.988 61.142 62.300 -0.283 0.000 0.913 176 V CB 1.484 33.033 31.823 -0.457 0.000 0.992 176 V HN 0.767 nan 8.190 nan 0.000 0.449 177 H N 4.390 123.402 119.070 -0.097 0.000 2.587 177 H HA 0.432 4.992 4.556 0.007 0.000 0.325 177 H C 0.497 175.842 175.328 0.029 0.000 1.012 177 H CA -0.537 55.522 56.048 0.019 0.000 1.213 177 H CB 2.385 32.139 29.762 -0.015 0.000 1.431 177 H HN 0.624 nan 8.280 nan 0.000 0.492 178 L N 1.953 123.279 121.223 0.171 0.000 2.191 178 L HA -0.185 4.159 4.340 0.008 0.000 0.212 178 L C 2.533 179.458 176.870 0.091 0.000 1.103 178 L CA 0.987 55.915 54.840 0.146 0.000 0.769 178 L CB -0.257 41.918 42.059 0.194 0.000 0.908 178 L HN 0.690 nan 8.230 nan 0.000 0.438 179 C N -2.008 117.346 119.300 0.090 0.000 2.437 179 C HA -0.030 4.435 4.460 0.008 0.000 0.283 179 C C 2.325 177.251 174.990 -0.107 0.000 1.424 179 C CA -0.096 58.872 59.018 -0.083 0.000 1.782 179 C CB -0.794 26.844 27.740 -0.169 0.000 1.833 179 C HN 0.496 nan 8.230 nan 0.000 0.532 180 M N -0.399 119.195 119.600 -0.010 0.000 2.514 180 M HA 0.242 4.727 4.480 0.008 0.000 0.258 180 M C 2.059 178.353 176.300 -0.011 0.000 1.159 180 M CA 0.873 56.159 55.300 -0.024 0.000 1.116 180 M CB 0.037 32.628 32.600 -0.016 0.000 1.333 180 M HN 0.364 nan 8.290 nan 0.000 0.487 181 M N -0.213 119.393 119.600 0.010 0.000 2.556 181 M HA 0.097 4.582 4.480 0.008 0.000 0.264 181 M C 1.979 178.285 176.300 0.010 0.000 1.163 181 M CA 0.914 56.218 55.300 0.007 0.000 1.186 181 M CB -0.035 32.577 32.600 0.019 0.000 1.321 181 M HN 0.243 nan 8.290 nan 0.000 0.485 182 M N 0.737 120.351 119.600 0.024 0.000 2.428 182 M HA 0.341 4.826 4.480 0.008 0.000 0.239 182 M C 0.217 176.528 176.300 0.018 0.000 1.121 182 M CA 0.133 55.450 55.300 0.028 0.000 1.019 182 M CB 0.089 32.720 32.600 0.051 0.000 1.485 182 M HN 0.121 nan 8.290 nan 0.000 0.484 183 R N -1.580 118.918 120.500 -0.003 0.000 2.826 183 R HA 0.769 5.114 4.340 0.008 0.000 0.269 183 R C 0.281 176.563 176.300 -0.031 0.000 1.031 183 R CA -0.531 55.562 56.100 -0.011 0.000 0.900 183 R CB -0.253 30.039 30.300 -0.013 0.000 1.318 183 R HN 0.089 nan 8.270 nan 0.000 0.447 184 G N 0.098 108.885 108.800 -0.022 0.000 2.629 184 G HA2 -0.409 3.555 3.960 0.008 0.000 0.313 184 G HA3 -0.409 3.555 3.960 0.008 0.000 0.313 184 G C 1.034 175.927 174.900 -0.012 0.000 1.217 184 G CA 1.982 47.071 45.100 -0.019 0.000 0.994 184 G HN 1.498 nan 8.290 nan 0.000 0.549 185 V N -1.651 118.252 119.914 -0.018 0.000 2.759 185 V HA 0.185 4.310 4.120 0.008 0.000 0.256 185 V C 1.257 177.344 176.094 -0.011 0.000 1.080 185 V CA 2.490 64.782 62.300 -0.012 0.000 1.101 185 V CB -1.020 30.793 31.823 -0.017 0.000 0.698 185 V HN 1.103 nan 8.190 nan 0.000 0.477 186 E N -0.322 119.869 120.200 -0.015 0.000 2.360 186 E HA -0.192 4.162 4.350 0.008 0.000 0.238 186 E C -0.267 176.322 176.600 -0.019 0.000 1.186 186 E CA 0.442 56.834 56.400 -0.014 0.000 0.719 186 E CB -0.921 28.775 29.700 -0.007 0.000 1.236 186 E HN 0.655 nan 8.360 nan 0.000 0.386 187 K N 0.674 121.062 120.400 -0.019 0.000 2.270 187 K HA 0.127 4.451 4.320 0.008 0.000 0.276 187 K C 1.183 177.754 176.600 -0.048 0.000 1.023 187 K CA -0.022 56.253 56.287 -0.020 0.000 0.955 187 K CB 1.011 33.508 32.500 -0.005 0.000 0.975 187 K HN 0.142 nan 8.250 nan 0.000 0.471 188 Q N 0.689 120.426 119.800 -0.106 0.000 2.402 188 Q HA 0.039 4.384 4.340 0.008 0.000 0.231 188 Q C 1.048 176.896 176.000 -0.254 0.000 0.888 188 Q CA 0.812 56.488 55.803 -0.212 0.000 0.938 188 Q CB 0.439 28.969 28.738 -0.347 0.000 1.086 188 Q HN 0.529 nan 8.270 nan 0.000 0.543 189 H N -0.220 118.852 119.070 0.003 0.000 2.539 189 H HA 0.241 4.801 4.556 0.006 0.000 0.269 189 H C 0.307 175.633 175.328 -0.002 0.000 0.980 189 H CA 0.000 56.049 56.048 0.001 0.000 1.152 189 H CB 0.773 30.536 29.762 0.001 0.000 1.407 189 H HN -0.027 nan 8.280 nan 0.000 0.564 190 S N 1.457 117.203 115.700 0.077 0.000 2.584 190 S HA 0.432 4.907 4.470 0.008 0.000 0.273 190 S C 0.288 174.909 174.600 0.035 0.000 1.311 190 S CA -0.735 57.493 58.200 0.048 0.000 1.034 190 S CB 0.779 63.992 63.200 0.022 0.000 0.939 190 S HN 0.598 nan 8.310 nan 0.000 0.513 191 R N 1.450 121.972 120.500 0.038 0.000 2.668 191 R HA 0.570 4.915 4.340 0.008 0.000 0.272 191 R C -1.548 174.787 176.300 0.058 0.000 1.019 191 R CA -0.866 55.264 56.100 0.051 0.000 0.894 191 R CB 1.000 31.320 30.300 0.033 0.000 1.228 191 R HN 0.454 nan 8.270 nan 0.000 0.460 192 T N 1.680 116.295 114.554 0.103 0.000 2.855 192 T HA 0.454 4.809 4.350 0.008 0.000 0.281 192 T C -0.712 174.051 174.700 0.105 0.000 1.007 192 T CA -0.585 61.560 62.100 0.075 0.000 1.009 192 T CB 1.767 70.651 68.868 0.027 0.000 0.983 192 T HN 0.333 nan 8.240 nan 0.000 0.455 193 V N 3.727 123.681 119.914 0.067 0.000 2.495 193 V HA 0.737 4.862 4.120 0.008 0.000 0.298 193 V C 0.256 176.384 176.094 0.057 0.000 1.031 193 V CA -0.723 61.621 62.300 0.075 0.000 0.871 193 V CB 1.795 33.652 31.823 0.058 0.000 0.988 193 V HN 1.139 nan 8.190 nan 0.000 0.432 194 T N 0.965 115.558 114.554 0.065 0.000 2.906 194 T HA 0.908 5.263 4.350 0.008 0.000 0.295 194 T C -0.459 174.273 174.700 0.053 0.000 1.075 194 T CA -0.469 61.659 62.100 0.047 0.000 1.005 194 T CB 2.126 71.018 68.868 0.039 0.000 1.136 194 T HN 0.951 nan 8.240 nan 0.000 0.498 195 S N -0.200 115.530 115.700 0.050 0.000 2.643 195 S HA 0.891 5.366 4.470 0.008 0.000 0.270 195 S C -1.395 173.235 174.600 0.049 0.000 1.166 195 S CA -0.767 57.475 58.200 0.069 0.000 0.815 195 S CB 1.283 64.550 63.200 0.113 0.000 1.139 195 S HN 1.917 nan 8.310 nan 0.000 0.472 196 A N 1.307 124.161 122.820 0.055 0.000 2.459 196 A HA 0.741 5.066 4.320 0.008 0.000 0.296 196 A C -1.189 176.419 177.584 0.040 0.000 1.039 196 A CA -0.652 51.400 52.037 0.024 0.000 0.698 196 A CB 1.363 20.347 19.000 -0.027 0.000 1.261 196 A HN 0.700 nan 8.150 nan 0.000 0.405 197 M N 3.272 122.906 119.600 0.056 0.000 2.253 197 M HA 0.540 5.024 4.480 0.008 0.000 0.314 197 M C -1.113 175.220 176.300 0.054 0.000 1.019 197 M CA -0.115 55.240 55.300 0.092 0.000 0.932 197 M CB 0.857 33.560 32.600 0.172 0.000 1.606 197 M HN 0.624 nan 8.290 nan 0.000 0.430 198 L N 0.889 122.123 121.223 0.019 0.000 2.354 198 L HA 0.917 5.261 4.340 0.008 0.000 0.264 198 L C 1.042 177.948 176.870 0.060 0.000 1.008 198 L CA -0.597 54.250 54.840 0.012 0.000 0.819 198 L CB 2.007 44.040 42.059 -0.044 0.000 1.339 198 L HN 0.922 nan 8.230 nan 0.000 0.420 199 G N 0.855 109.690 108.800 0.060 0.000 2.611 199 G HA2 -0.324 3.641 3.960 0.008 0.000 0.301 199 G HA3 -0.324 3.641 3.960 0.008 0.000 0.301 199 G C 0.883 175.861 174.900 0.131 0.000 1.233 199 G CA 0.789 45.940 45.100 0.084 0.000 0.993 199 G HN 1.052 nan 8.290 nan 0.000 0.553 200 V N -2.092 117.925 119.914 0.172 0.000 2.867 200 V HA 0.120 4.244 4.120 0.008 0.000 0.260 200 V C 2.427 178.620 176.094 0.166 0.000 1.099 200 V CA 2.766 65.156 62.300 0.149 0.000 1.122 200 V CB -0.871 31.021 31.823 0.115 0.000 0.708 200 V HN 0.597 nan 8.190 nan 0.000 0.490 201 F N 0.704 120.658 119.950 0.006 0.000 2.325 201 F HA 0.067 4.598 4.527 0.007 0.000 0.299 201 F C 2.737 178.556 175.800 0.032 0.000 1.090 201 F CA 1.724 59.733 58.000 0.016 0.000 1.392 201 F CB -0.069 38.922 39.000 -0.015 0.000 1.053 201 F HN 0.106 nan 8.300 nan 0.000 0.521 202 R N 0.735 121.354 120.500 0.199 0.000 2.080 202 R HA -0.061 4.283 4.340 0.008 0.000 0.222 202 R C 1.806 178.149 176.300 0.073 0.000 1.107 202 R CA 1.364 57.534 56.100 0.117 0.000 0.980 202 R CB -0.132 30.221 30.300 0.088 0.000 0.879 202 R HN 0.217 nan 8.270 nan 0.000 0.439 203 E N -0.125 120.114 120.200 0.065 0.000 2.112 203 E HA -0.105 4.250 4.350 0.008 0.000 0.190 203 E C 0.096 176.707 176.600 0.019 0.000 0.979 203 E CA 0.682 57.105 56.400 0.038 0.000 0.814 203 E CB -0.022 29.700 29.700 0.037 0.000 0.762 203 E HN 0.272 nan 8.360 nan 0.000 0.460 204 N N 1.284 119.988 118.700 0.006 0.000 2.527 204 N HA -0.035 4.709 4.740 0.008 0.000 0.236 204 N C 0.834 176.318 175.510 -0.043 0.000 0.999 204 N CA -0.197 52.837 53.050 -0.026 0.000 0.935 204 N CB 0.586 39.044 38.487 -0.049 0.000 1.132 204 N HN -0.044 nan 8.380 nan 0.000 0.511 205 Q N 2.524 122.309 119.800 -0.026 0.000 2.096 205 Q HA -0.195 4.150 4.340 0.008 0.000 0.204 205 Q C 0.922 176.895 176.000 -0.046 0.000 0.982 205 Q CA 1.617 57.406 55.803 -0.024 0.000 0.850 205 Q CB 0.227 28.956 28.738 -0.015 0.000 0.901 205 Q HN 0.565 nan 8.270 nan 0.000 0.422 206 K N -0.500 119.867 120.400 -0.055 0.000 2.148 206 K HA -0.043 4.282 4.320 0.008 0.000 0.204 206 K C 2.099 178.637 176.600 -0.104 0.000 1.050 206 K CA 1.284 57.531 56.287 -0.067 0.000 0.942 206 K CB -0.515 31.952 32.500 -0.056 0.000 0.724 206 K HN 0.226 nan 8.250 nan 0.000 0.446 207 T N 0.932 115.395 114.554 -0.152 0.000 2.777 207 T HA -0.110 4.245 4.350 0.008 0.000 0.266 207 T C 1.995 176.490 174.700 -0.343 0.000 1.040 207 T CA 1.224 63.154 62.100 -0.284 0.000 1.141 207 T CB -0.037 68.596 68.868 -0.391 0.000 0.868 207 T HN 0.283 nan 8.240 nan 0.000 0.444 208 R N 0.998 121.363 120.500 -0.226 0.000 2.073 208 R HA -0.092 4.252 4.340 0.008 0.000 0.234 208 R C 2.412 178.727 176.300 0.026 0.000 1.134 208 R CA 1.739 57.810 56.100 -0.048 0.000 0.952 208 R CB -0.160 30.167 30.300 0.045 0.000 0.850 208 R HN 0.459 nan 8.270 nan 0.000 0.433 209 E N 0.209 120.391 120.200 -0.030 0.000 2.077 209 E HA -0.264 4.091 4.350 0.008 0.000 0.193 209 E C 1.831 178.393 176.600 -0.064 0.000 0.989 209 E CA 1.587 57.961 56.400 -0.043 0.000 0.800 209 E CB 0.011 29.680 29.700 -0.052 0.000 0.746 209 E HN 0.455 nan 8.360 nan 0.000 0.452 210 E N -0.485 119.674 120.200 -0.069 0.000 2.077 210 E HA -0.213 4.142 4.350 0.008 0.000 0.193 210 E C 1.870 178.471 176.600 0.003 0.000 0.989 210 E CA 1.097 57.443 56.400 -0.091 0.000 0.800 210 E CB -0.245 29.409 29.700 -0.077 0.000 0.746 210 E HN 0.303 nan 8.360 nan 0.000 0.452 211 F N 1.514 121.431 119.950 -0.054 0.000 2.075 211 F HA -0.144 4.390 4.527 0.011 0.000 0.297 211 F C 1.837 177.688 175.800 0.084 0.000 1.113 211 F CA 1.460 59.519 58.000 0.099 0.000 1.218 211 F CB -0.616 38.494 39.000 0.182 0.000 0.984 211 F HN 0.006 nan 8.300 nan 0.000 0.472 212 L N -0.372 120.686 121.223 -0.274 0.000 2.079 212 L HA -0.239 4.105 4.340 0.008 0.000 0.210 212 L C 2.526 179.243 176.870 -0.254 0.000 1.081 212 L CA 1.455 56.064 54.840 -0.384 0.000 0.752 212 L CB -1.026 40.917 42.059 -0.194 0.000 0.896 212 L HN 0.138 nan 8.230 nan 0.000 0.433 213 S N -1.595 113.996 115.700 -0.181 0.000 2.368 213 S HA -0.164 4.311 4.470 0.008 0.000 0.225 213 S C 1.869 176.372 174.600 -0.161 0.000 1.030 213 S CA 0.782 58.876 58.200 -0.177 0.000 0.999 213 S CB -0.374 62.704 63.200 -0.203 0.000 0.844 213 S HN 0.444 nan 8.310 nan 0.000 0.459 214 H N 1.055 120.067 119.070 -0.096 0.000 2.518 214 H HA 0.084 4.644 4.556 0.006 0.000 0.289 214 H C 1.700 176.949 175.328 -0.132 0.000 1.051 214 H CA 0.765 56.772 56.048 -0.069 0.000 1.280 214 H CB -0.204 29.563 29.762 0.008 0.000 1.380 214 H HN 0.354 nan 8.280 nan 0.000 0.566 215 L N -0.212 120.935 121.223 -0.128 0.000 2.446 215 L HA 0.047 4.391 4.340 0.008 0.000 0.219 215 L C 1.307 178.060 176.870 -0.196 0.000 1.116 215 L CA 0.295 54.978 54.840 -0.261 0.000 0.844 215 L CB 0.140 41.929 42.059 -0.449 0.000 0.970 215 L HN 0.026 nan 8.230 nan 0.000 0.457 216 R N 0.000 120.420 120.500 -0.133 0.000 2.786 216 R HA 0.000 4.345 4.340 0.008 0.000 0.208 216 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 216 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535