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 3csq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLSX XXXXXLQLAQ FPMDIINISQ GENGSFSHKG TLCIDFVGKT DATA SEQUENCE EKYPYYAPCD CTCVWRGDAS AYLAWTSDKE VMCADGSVRY ITWVNVHESP DATA SEQUENCE LPFDVGKKLK KGDLMGHTGI GXXXXGDHWH FNVIDGKEYQ GWTKKPDSCL DATA SEQUENCE AGTELHIYDV FAVNNVEIIN GNGYDWKTSD WQDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.159 176.300 -0.234 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.116 0.000 1.302 2 V N 1.289 120.990 119.914 -0.356 0.000 3.007 2 V HA 0.670 4.778 4.120 -0.021 0.000 0.311 2 V C -1.690 174.169 176.094 -0.391 0.000 1.120 2 V CA -0.692 61.387 62.300 -0.368 0.000 0.980 2 V CB 2.023 33.555 31.823 -0.484 0.000 1.033 2 V HN 0.818 nan 8.190 nan 0.000 0.429 3 Y N 1.961 122.190 120.300 -0.118 0.000 2.383 3 Y HA 0.708 5.245 4.550 -0.022 0.000 0.344 3 Y C 0.177 176.020 175.900 -0.094 0.000 0.986 3 Y CA -0.394 57.659 58.100 -0.078 0.000 1.175 3 Y CB 1.680 40.112 38.460 -0.047 0.000 1.152 3 Y HN 0.540 nan 8.280 nan 0.000 0.511 4 V N 3.805 123.729 119.914 0.016 0.000 2.482 4 V HA 0.682 4.790 4.120 -0.021 0.000 0.295 4 V C -0.775 175.333 176.094 0.023 0.000 1.026 4 V CA -0.609 61.683 62.300 -0.015 0.000 0.856 4 V CB 1.437 33.224 31.823 -0.062 0.000 1.001 4 V HN 0.806 nan 8.190 nan 0.000 0.424 5 S N 2.636 118.355 115.700 0.031 0.000 2.595 5 S HA 0.380 4.838 4.470 -0.021 0.000 0.270 5 S C -0.780 173.859 174.600 0.064 0.000 1.145 5 S CA -0.844 57.393 58.200 0.061 0.000 0.825 5 S CB 1.670 64.906 63.200 0.060 0.000 1.107 5 S HN 0.496 nan 8.310 nan 0.000 0.461 6 N N 1.372 120.139 118.700 0.112 0.000 3.052 6 N HA 0.277 5.005 4.740 -0.021 0.000 0.302 6 N C -0.563 174.935 175.510 -0.021 0.000 1.332 6 N CA -0.179 52.947 53.050 0.126 0.000 1.129 6 N CB -0.496 38.145 38.487 0.256 0.000 1.436 6 N HN 0.687 nan 8.380 nan 0.000 0.536 7 K N 0.454 120.799 120.400 -0.093 0.000 2.546 7 K HA 0.152 4.460 4.320 -0.021 0.000 0.264 7 K C -1.256 175.236 176.600 -0.181 0.000 0.937 7 K CA -0.646 55.548 56.287 -0.156 0.000 0.833 7 K CB 0.810 33.289 32.500 -0.034 0.000 1.378 7 K HN -0.041 nan 8.250 nan 0.000 0.432 8 Y N 2.800 123.119 120.300 0.031 0.000 2.544 8 Y HA 0.121 4.659 4.550 -0.020 0.000 0.330 8 Y C 0.513 176.410 175.900 -0.005 0.000 1.136 8 Y CA -0.499 57.608 58.100 0.012 0.000 1.417 8 Y CB 0.551 39.018 38.460 0.012 0.000 1.229 8 Y HN 0.220 nan 8.280 nan 0.000 0.532 9 L N 3.669 124.975 121.223 0.139 0.000 2.395 9 L HA 0.241 4.569 4.340 -0.021 0.000 0.269 9 L C 0.837 177.725 176.870 0.030 0.000 1.133 9 L CA -0.733 54.128 54.840 0.034 0.000 0.812 9 L CB 0.856 42.911 42.059 -0.008 0.000 1.125 9 L HN 0.697 nan 8.230 nan 0.000 0.452 10 T N -1.056 113.482 114.554 -0.028 0.000 2.788 10 T HA 0.098 4.435 4.350 -0.021 0.000 0.287 10 T C 0.927 175.627 174.700 -0.000 0.000 1.007 10 T CA -0.587 61.502 62.100 -0.019 0.000 1.005 10 T CB 0.868 69.710 68.868 -0.044 0.000 1.012 10 T HN 0.564 nan 8.240 nan 0.000 0.530 11 M N 1.007 120.620 119.600 0.022 0.000 2.149 11 M HA -0.050 4.417 4.480 -0.021 0.000 0.261 11 M C 2.434 178.805 176.300 0.119 0.000 1.064 11 M CA 1.567 56.920 55.300 0.088 0.000 1.102 11 M CB -0.999 31.617 32.600 0.026 0.000 1.369 11 M HN 0.797 nan 8.290 nan 0.000 0.408 12 S N 0.117 115.836 115.700 0.033 0.000 2.359 12 S HA -0.189 4.269 4.470 -0.021 0.000 0.224 12 S C 1.752 176.310 174.600 -0.070 0.000 1.035 12 S CA 1.753 59.961 58.200 0.013 0.000 1.018 12 S CB -0.496 62.691 63.200 -0.022 0.000 0.876 12 S HN 0.585 nan 8.310 nan 0.000 0.448 13 E N 1.098 121.143 120.200 -0.258 0.000 2.077 13 E HA -0.091 4.247 4.350 -0.021 0.000 0.193 13 E C 2.162 178.650 176.600 -0.187 0.000 0.989 13 E CA 1.142 57.180 56.400 -0.602 0.000 0.800 13 E CB -0.285 28.884 29.700 -0.885 0.000 0.746 13 E HN 0.468 nan 8.360 nan 0.000 0.452 14 M N 0.867 120.442 119.600 -0.042 0.000 2.108 14 M HA -0.200 4.268 4.480 -0.021 0.000 0.261 14 M C 2.466 178.750 176.300 -0.027 0.000 1.066 14 M CA 1.378 56.686 55.300 0.014 0.000 1.107 14 M CB -0.341 32.354 32.600 0.159 0.000 1.356 14 M HN -0.018 nan 8.290 nan 0.000 0.406 15 K N 0.638 121.150 120.400 0.187 0.000 2.103 15 K HA -0.148 4.159 4.320 -0.021 0.000 0.207 15 K C 1.707 178.364 176.600 0.096 0.000 1.048 15 K CA 1.380 57.810 56.287 0.240 0.000 0.930 15 K CB -0.025 32.707 32.500 0.387 0.000 0.716 15 K HN 0.142 nan 8.250 nan 0.000 0.444 16 V N 2.005 121.994 119.914 0.125 0.000 2.295 16 V HA -0.259 3.849 4.120 -0.021 0.000 0.246 16 V C 1.902 178.069 176.094 0.121 0.000 1.049 16 V CA 2.044 64.447 62.300 0.172 0.000 1.024 16 V CB -0.665 31.364 31.823 0.342 0.000 0.648 16 V HN 0.421 nan 8.190 nan 0.000 0.447 17 N N 0.571 119.315 118.700 0.073 0.000 2.120 17 N HA -0.115 4.613 4.740 -0.021 0.000 0.188 17 N C 1.830 177.297 175.510 -0.072 0.000 1.024 17 N CA 1.676 54.723 53.050 -0.005 0.000 0.852 17 N CB -0.634 37.825 38.487 -0.046 0.000 1.003 17 N HN 0.484 nan 8.380 nan 0.000 0.424 18 A N 0.536 123.210 122.820 -0.243 0.000 1.902 18 A HA -0.191 4.116 4.320 -0.021 0.000 0.217 18 A C 2.226 179.702 177.584 -0.180 0.000 1.181 18 A CA 1.594 53.382 52.037 -0.416 0.000 0.623 18 A CB -0.677 17.676 19.000 -1.079 0.000 0.818 18 A HN 0.249 nan 8.150 nan 0.000 0.443 19 Q N -1.289 118.474 119.800 -0.061 0.000 2.061 19 Q HA -0.217 4.111 4.340 -0.021 0.000 0.204 19 Q C 1.849 177.874 176.000 0.042 0.000 0.984 19 Q CA 2.364 58.179 55.803 0.020 0.000 0.846 19 Q CB -0.672 28.106 28.738 0.066 0.000 0.902 19 Q HN 0.718 nan 8.270 nan 0.000 0.421 20 Y N 0.115 120.395 120.300 -0.033 0.000 2.097 20 Y HA -0.235 4.303 4.550 -0.021 0.000 0.282 20 Y C 1.865 177.757 175.900 -0.014 0.000 1.152 20 Y CA 2.107 60.200 58.100 -0.012 0.000 1.136 20 Y CB -0.301 38.145 38.460 -0.023 0.000 0.975 20 Y HN 0.178 nan 8.280 nan 0.000 0.498 21 I N -0.632 120.018 120.570 0.132 0.000 2.208 21 I HA -0.322 3.835 4.170 -0.021 0.000 0.245 21 I C 2.336 178.412 176.117 -0.068 0.000 1.097 21 I CA 1.289 62.585 61.300 -0.007 0.000 1.363 21 I CB -0.585 37.361 38.000 -0.091 0.000 1.051 21 I HN 0.326 nan 8.210 nan 0.000 0.413 22 L N 1.211 122.398 121.223 -0.059 0.000 1.989 22 L HA -0.267 4.061 4.340 -0.021 0.000 0.211 22 L C 2.016 178.863 176.870 -0.038 0.000 1.071 22 L CA 2.101 56.920 54.840 -0.035 0.000 0.749 22 L CB -1.131 40.925 42.059 -0.005 0.000 0.890 22 L HN 0.270 nan 8.230 nan 0.000 0.431 23 N N -2.051 116.610 118.700 -0.065 0.000 2.061 23 N HA -0.303 4.424 4.740 -0.021 0.000 0.193 23 N C 1.917 177.361 175.510 -0.111 0.000 1.030 23 N CA 1.728 54.721 53.050 -0.095 0.000 0.856 23 N CB -0.477 37.923 38.487 -0.144 0.000 1.023 23 N HN 0.401 nan 8.380 nan 0.000 0.424 24 Y N 1.526 121.653 120.300 -0.289 0.000 2.097 24 Y HA -0.112 4.427 4.550 -0.019 0.000 0.282 24 Y C 1.989 177.778 175.900 -0.186 0.000 1.152 24 Y CA 1.416 59.364 58.100 -0.253 0.000 1.136 24 Y CB -0.207 38.085 38.460 -0.280 0.000 0.975 24 Y HN 0.011 nan 8.280 nan 0.000 0.498 25 L N -1.483 119.743 121.223 0.006 0.000 2.240 25 L HA -0.139 4.189 4.340 -0.021 0.000 0.211 25 L C 2.435 179.280 176.870 -0.042 0.000 1.106 25 L CA 0.854 55.586 54.840 -0.180 0.000 0.793 25 L CB -0.514 41.172 42.059 -0.621 0.000 0.927 25 L HN 0.065 nan 8.230 nan 0.000 0.446 26 S N -0.193 115.506 115.700 -0.001 0.000 2.370 26 S HA -0.186 4.271 4.470 -0.021 0.000 0.226 26 S C 2.119 176.740 174.600 0.035 0.000 1.033 26 S CA 1.800 60.030 58.200 0.050 0.000 1.011 26 S CB -0.158 63.061 63.200 0.031 0.000 0.852 26 S HN 0.423 nan 8.310 nan 0.000 0.457 27 S N 1.498 117.177 115.700 -0.035 0.000 2.474 27 S HA 0.043 4.501 4.470 -0.021 0.000 0.235 27 S C 1.394 175.971 174.600 -0.039 0.000 0.997 27 S CA 0.387 58.551 58.200 -0.060 0.000 0.949 27 S CB -0.220 62.885 63.200 -0.159 0.000 0.766 27 S HN 0.467 nan 8.310 nan 0.000 0.517 28 N N 0.368 119.065 118.700 -0.005 0.000 2.280 28 N HA 0.088 4.815 4.740 -0.021 0.000 0.192 28 N C 1.020 176.653 175.510 0.205 0.000 1.109 28 N CA 0.621 53.719 53.050 0.080 0.000 0.855 28 N CB 0.538 39.081 38.487 0.094 0.000 0.974 28 N HN 0.516 nan 8.380 nan 0.000 0.482 29 G N 0.424 109.336 108.800 0.187 0.000 2.157 29 G HA2 -0.211 3.736 3.960 -0.021 0.000 0.239 29 G HA3 -0.211 3.736 3.960 -0.021 0.000 0.239 29 G C -0.373 174.676 174.900 0.247 0.000 0.982 29 G CA -0.266 44.941 45.100 0.178 0.000 0.650 29 G HN 0.206 nan 8.290 nan 0.000 0.527 30 W N 1.812 123.123 121.300 0.018 0.000 2.184 30 W HA 0.567 5.214 4.660 -0.022 0.000 0.338 30 W C 1.367 177.898 176.519 0.019 0.000 1.257 30 W CA 0.308 57.666 57.345 0.022 0.000 1.243 30 W CB 0.303 29.794 29.460 0.051 0.000 1.122 30 W HN 0.404 nan 8.180 nan 0.000 0.585 31 T N -1.041 113.633 114.554 0.201 0.000 2.849 31 T HA 0.179 4.517 4.350 -0.021 0.000 0.284 31 T C 1.046 175.854 174.700 0.180 0.000 1.004 31 T CA -0.652 61.528 62.100 0.132 0.000 1.021 31 T CB 1.349 70.241 68.868 0.039 0.000 1.013 31 T HN 0.557 nan 8.240 nan 0.000 0.527 32 K N 0.243 120.754 120.400 0.184 0.000 2.148 32 K HA -0.157 4.151 4.320 -0.021 0.000 0.204 32 K C 2.251 179.008 176.600 0.261 0.000 1.050 32 K CA 1.260 57.693 56.287 0.244 0.000 0.942 32 K CB -0.123 32.551 32.500 0.290 0.000 0.724 32 K HN 0.639 nan 8.250 nan 0.000 0.446 33 Q N -0.053 119.833 119.800 0.143 0.000 2.050 33 Q HA -0.099 4.228 4.340 -0.021 0.000 0.202 33 Q C 1.967 177.963 176.000 -0.007 0.000 0.980 33 Q CA 1.938 57.716 55.803 -0.041 0.000 0.840 33 Q CB -0.208 28.439 28.738 -0.151 0.000 0.898 33 Q HN 0.377 nan 8.270 nan 0.000 0.424 34 A N 0.098 122.905 122.820 -0.022 0.000 1.929 34 A HA -0.081 4.227 4.320 -0.021 0.000 0.216 34 A C 2.063 179.833 177.584 0.309 0.000 1.176 34 A CA 0.857 52.835 52.037 -0.099 0.000 0.628 34 A CB -0.525 18.237 19.000 -0.397 0.000 0.816 34 A HN 0.322 nan 8.150 nan 0.000 0.444 35 I N -0.560 120.217 120.570 0.345 0.000 2.179 35 I HA -0.326 3.832 4.170 -0.021 0.000 0.242 35 I C 2.445 178.653 176.117 0.153 0.000 1.088 35 I CA 1.194 62.662 61.300 0.279 0.000 1.357 35 I CB -0.454 37.647 38.000 0.167 0.000 1.051 35 I HN 0.362 nan 8.210 nan 0.000 0.409 36 C N 0.867 120.274 119.300 0.177 0.000 2.425 36 C HA -0.096 4.351 4.460 -0.021 0.000 0.277 36 C C 2.959 178.046 174.990 0.163 0.000 1.280 36 C CA 0.978 60.115 59.018 0.198 0.000 1.744 36 C CB -1.779 26.141 27.740 0.299 0.000 1.989 36 C HN 0.685 nan 8.230 nan 0.000 0.491 37 G N -0.129 108.761 108.800 0.149 0.000 2.422 37 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.218 37 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.218 37 G C 1.615 176.530 174.900 0.025 0.000 1.146 37 G CA 0.947 46.141 45.100 0.158 0.000 0.769 37 G HN 0.550 nan 8.290 nan 0.000 0.547 38 M N -0.203 119.354 119.600 -0.072 0.000 2.132 38 M HA 0.154 4.622 4.480 -0.021 0.000 0.263 38 M C 2.428 178.506 176.300 -0.369 0.000 1.065 38 M CA 0.992 55.954 55.300 -0.563 0.000 1.122 38 M CB -0.130 32.213 32.600 -0.428 0.000 1.365 38 M HN 0.186 nan 8.290 nan 0.000 0.411 39 L N -0.379 120.743 121.223 -0.168 0.000 2.042 39 L HA -0.170 4.157 4.340 -0.021 0.000 0.210 39 L C 2.543 179.409 176.870 -0.007 0.000 1.076 39 L CA 1.431 56.174 54.840 -0.161 0.000 0.749 39 L CB -1.320 40.603 42.059 -0.228 0.000 0.893 39 L HN 0.498 nan 8.230 nan 0.000 0.432 40 G N -0.345 108.528 108.800 0.121 0.000 2.440 40 G HA2 -0.287 3.661 3.960 -0.021 0.000 0.218 40 G HA3 -0.287 3.661 3.960 -0.021 0.000 0.218 40 G C 1.403 176.345 174.900 0.069 0.000 1.154 40 G CA 0.832 46.039 45.100 0.179 0.000 0.767 40 G HN 0.361 nan 8.290 nan 0.000 0.552 41 N N 0.297 118.981 118.700 -0.028 0.000 2.084 41 N HA -0.065 4.662 4.740 -0.021 0.000 0.190 41 N C 2.381 177.854 175.510 -0.062 0.000 1.030 41 N CA 1.358 54.382 53.050 -0.044 0.000 0.849 41 N CB -0.245 38.188 38.487 -0.089 0.000 1.012 41 N HN 0.323 nan 8.380 nan 0.000 0.423 42 M N 0.840 120.360 119.600 -0.133 0.000 2.296 42 M HA -0.129 4.338 4.480 -0.021 0.000 0.265 42 M C 2.286 178.553 176.300 -0.056 0.000 1.064 42 M CA 1.016 56.239 55.300 -0.128 0.000 1.109 42 M CB -0.181 32.305 32.600 -0.190 0.000 1.396 42 M HN 0.144 nan 8.290 nan 0.000 0.430 43 Q N 0.200 120.002 119.800 0.005 0.000 2.084 43 Q HA -0.162 4.165 4.340 -0.021 0.000 0.202 43 Q C 1.897 177.925 176.000 0.046 0.000 0.978 43 Q CA 1.953 57.805 55.803 0.081 0.000 0.844 43 Q CB 0.101 28.984 28.738 0.241 0.000 0.898 43 Q HN 0.408 nan 8.270 nan 0.000 0.426 44 S N 0.379 116.096 115.700 0.030 0.000 2.387 44 S HA -0.079 4.378 4.470 -0.021 0.000 0.226 44 S C 1.580 176.184 174.600 0.006 0.000 1.026 44 S CA 0.871 59.077 58.200 0.009 0.000 0.972 44 S CB -0.060 63.147 63.200 0.011 0.000 0.814 44 S HN 0.379 nan 8.310 nan 0.000 0.477 45 E N 1.214 121.415 120.200 0.001 0.000 2.107 45 E HA -0.010 4.328 4.350 -0.021 0.000 0.191 45 E C 1.791 178.409 176.600 0.030 0.000 0.982 45 E CA 1.296 57.697 56.400 0.001 0.000 0.809 45 E CB -0.043 29.632 29.700 -0.040 0.000 0.756 45 E HN 0.619 nan 8.360 nan 0.000 0.459 46 S N -1.712 114.004 115.700 0.027 0.000 2.800 46 S HA -0.019 4.439 4.470 -0.021 0.000 0.266 46 S C 0.518 175.173 174.600 0.092 0.000 1.029 46 S CA 0.597 58.824 58.200 0.045 0.000 1.302 46 S CB -0.171 62.986 63.200 -0.072 0.000 1.212 46 S HN 0.082 nan 8.310 nan 0.000 0.683 47 T N 2.029 116.637 114.554 0.090 0.000 3.852 47 T HA -0.253 4.085 4.350 -0.021 0.000 0.361 47 T C 0.477 175.191 174.700 0.024 0.000 0.759 47 T CA 0.771 62.922 62.100 0.086 0.000 1.899 47 T CB -3.132 65.828 68.868 0.152 0.000 1.822 47 T HN 1.483 nan 8.240 nan 0.000 0.778 48 I N -2.162 118.388 120.570 -0.033 0.000 6.697 48 I HA -0.233 3.924 4.170 -0.021 0.000 0.126 48 I C 0.374 176.437 176.117 -0.090 0.000 1.764 48 I CA 0.904 62.143 61.300 -0.102 0.000 2.245 48 I CB -1.707 36.189 38.000 -0.174 0.000 3.404 48 I HN 0.638 nan 8.210 nan 0.000 0.228 49 N N 3.064 121.710 118.700 -0.090 0.000 2.518 49 N HA 0.340 5.067 4.740 -0.021 0.000 0.254 49 N C -1.411 173.979 175.510 -0.200 0.000 0.979 49 N CA -2.311 50.677 53.050 -0.103 0.000 0.930 49 N CB 1.590 40.038 38.487 -0.064 0.000 1.152 49 N HN -0.090 nan 8.380 nan 0.000 0.505 50 P HA 0.041 nan 4.420 nan 0.000 0.228 50 P C 0.795 177.843 177.300 -0.421 0.000 1.151 50 P CA 0.704 63.634 63.100 -0.284 0.000 0.770 50 P CB 0.194 31.789 31.700 -0.174 0.000 0.786 51 G N -0.959 107.675 108.800 -0.278 0.000 3.277 51 G HA2 0.190 4.138 3.960 -0.021 0.000 0.243 51 G HA3 0.190 4.138 3.960 -0.021 0.000 0.243 51 G C -0.050 174.741 174.900 -0.182 0.000 1.107 51 G CA -0.102 44.907 45.100 -0.150 0.000 0.771 51 G HN 0.229 nan 8.290 nan 0.000 0.544 52 L N 0.803 121.786 121.223 -0.400 0.000 2.290 52 L HA 0.624 4.951 4.340 -0.021 0.000 0.284 52 L C -0.743 176.005 176.870 -0.203 0.000 1.078 52 L CA -0.950 53.773 54.840 -0.196 0.000 0.815 52 L CB 0.683 42.646 42.059 -0.160 0.000 1.162 52 L HN 0.140 nan 8.230 nan 0.000 0.435 53 W N 4.007 125.383 121.300 0.127 0.000 2.438 53 W HA 0.372 5.008 4.660 -0.039 0.000 0.324 53 W C 0.044 176.635 176.519 0.120 0.000 1.119 53 W CA -0.284 57.204 57.345 0.238 0.000 1.221 53 W CB 0.801 30.405 29.460 0.241 0.000 1.253 53 W HN 0.461 nan 8.180 nan 0.000 0.555 54 Q N 2.810 122.824 119.800 0.357 0.000 2.286 54 Q HA -0.086 4.241 4.340 -0.021 0.000 0.290 54 Q C 0.340 176.477 176.000 0.229 0.000 1.049 54 Q CA 1.007 56.957 55.803 0.245 0.000 0.923 54 Q CB -0.109 28.759 28.738 0.216 0.000 1.183 54 Q HN 0.774 nan 8.270 nan 0.000 0.383 55 N N 3.015 121.838 118.700 0.204 0.000 2.753 55 N HA -0.255 4.472 4.740 -0.021 0.000 0.251 55 N C -0.301 175.291 175.510 0.136 0.000 1.097 55 N CA 0.525 53.682 53.050 0.179 0.000 0.786 55 N CB -1.336 37.236 38.487 0.140 0.000 1.137 55 N HN 0.772 nan 8.380 nan 0.000 0.566 56 L N -2.642 118.649 121.223 0.113 0.000 4.429 56 L HA -0.241 4.086 4.340 -0.021 0.000 0.422 56 L C 0.038 176.970 176.870 0.104 0.000 1.149 56 L CA 0.820 55.706 54.840 0.077 0.000 0.972 56 L CB -1.242 40.811 42.059 -0.010 0.000 2.059 56 L HN 0.326 nan 8.230 nan 0.000 0.870 57 D N 2.183 122.668 120.400 0.141 0.000 2.597 57 D HA 0.123 4.750 4.640 -0.021 0.000 0.228 57 D C 0.786 177.024 176.300 -0.104 0.000 1.120 57 D CA 0.206 54.236 54.000 0.051 0.000 1.083 57 D CB 0.085 40.939 40.800 0.090 0.000 1.116 57 D HN 0.296 nan 8.370 nan 0.000 0.487 58 E N -0.027 119.997 120.200 -0.293 0.000 2.608 58 E HA 0.131 4.468 4.350 -0.021 0.000 0.259 58 E C 1.408 177.386 176.600 -1.036 0.000 0.951 58 E CA 1.054 56.906 56.400 -0.913 0.000 0.945 58 E CB 0.223 29.630 29.700 -0.489 0.000 0.916 58 E HN 0.555 nan 8.360 nan 0.000 0.477 59 G N 3.817 111.446 108.800 -1.952 0.000 2.212 59 G HA2 -0.348 3.599 3.960 -0.021 0.000 0.266 59 G HA3 -0.348 3.599 3.960 -0.021 0.000 0.266 59 G C 0.289 174.833 174.900 -0.594 0.000 0.978 59 G CA 0.271 44.698 45.100 -1.122 0.000 0.632 59 G HN 0.624 nan 8.290 nan 0.000 0.537 60 N N 1.609 120.061 118.700 -0.415 0.000 2.421 60 N HA 0.320 5.047 4.740 -0.021 0.000 0.260 60 N C 1.680 177.333 175.510 0.238 0.000 1.173 60 N CA 0.826 53.861 53.050 -0.026 0.000 0.960 60 N CB 0.627 39.138 38.487 0.040 0.000 1.273 60 N HN 0.448 nan 8.380 nan 0.000 0.497 61 T N -1.096 113.573 114.554 0.191 0.000 3.148 61 T HA -0.048 4.289 4.350 -0.021 0.000 0.253 61 T C 1.469 176.284 174.700 0.192 0.000 1.134 61 T CA 0.596 62.852 62.100 0.260 0.000 1.051 61 T CB -0.220 68.727 68.868 0.133 0.000 0.959 61 T HN 0.345 nan 8.240 nan 0.000 0.525 62 S N 0.289 116.085 115.700 0.160 0.000 2.503 62 S HA 0.351 4.808 4.470 -0.021 0.000 0.217 62 S C 0.665 175.358 174.600 0.155 0.000 0.999 62 S CA -0.539 57.738 58.200 0.129 0.000 0.914 62 S CB -0.316 62.937 63.200 0.089 0.000 0.782 62 S HN 0.488 nan 8.310 nan 0.000 0.520 63 L N 0.559 121.908 121.223 0.210 0.000 2.421 63 L HA 0.668 4.995 4.340 -0.021 0.000 0.267 63 L C 1.046 178.083 176.870 0.278 0.000 1.036 63 L CA -1.019 53.954 54.840 0.222 0.000 0.829 63 L CB 0.337 42.531 42.059 0.226 0.000 1.437 63 L HN 0.262 nan 8.230 nan 0.000 0.488 64 G N -0.427 108.523 108.800 0.249 0.000 2.527 64 G HA2 0.374 4.321 3.960 -0.021 0.000 0.248 64 G HA3 0.374 4.321 3.960 -0.021 0.000 0.248 64 G C -1.462 173.616 174.900 0.297 0.000 1.231 64 G CA 0.052 45.297 45.100 0.241 0.000 0.838 64 G HN 0.372 nan 8.290 nan 0.000 0.570 65 F N 0.833 120.825 119.950 0.069 0.000 2.591 65 F HA 0.609 5.133 4.527 -0.006 0.000 0.309 65 F C 0.502 176.315 175.800 0.022 0.000 1.098 65 F CA 0.740 58.659 58.000 -0.134 0.000 0.937 65 F CB 1.728 40.459 39.000 -0.447 0.000 1.250 65 F HN 1.343 nan 8.300 nan 0.000 0.447 66 G N 4.068 112.193 108.800 -1.126 0.000 2.632 66 G HA2 -0.266 3.681 3.960 -0.021 0.000 0.224 66 G HA3 -0.266 3.681 3.960 -0.021 0.000 0.224 66 G C 0.391 175.075 174.900 -0.359 0.000 1.341 66 G CA -0.247 44.313 45.100 -0.900 0.000 0.880 66 G HN 0.989 nan 8.290 nan 0.000 0.566 67 L N -0.043 121.052 121.223 -0.214 0.000 2.043 67 L HA -0.088 4.239 4.340 -0.021 0.000 0.212 67 L C 2.840 179.525 176.870 -0.309 0.000 1.075 67 L CA 2.408 57.111 54.840 -0.228 0.000 0.752 67 L CB -0.642 41.320 42.059 -0.162 0.000 0.891 67 L HN 1.011 nan 8.230 nan 0.000 0.432 68 V N -4.733 114.842 119.914 -0.565 0.000 3.483 68 V HA 0.194 4.302 4.120 -0.021 0.000 0.301 68 V C 0.417 176.271 176.094 -0.401 0.000 1.389 68 V CA -0.490 61.502 62.300 -0.513 0.000 1.101 68 V CB 0.090 31.523 31.823 -0.649 0.000 0.971 68 V HN 0.479 nan 8.190 nan 0.000 0.434 69 Q N 0.112 119.736 119.800 -0.294 0.000 2.454 69 Q HA -0.191 4.137 4.340 -0.021 0.000 0.341 69 Q C -0.495 175.498 176.000 -0.011 0.000 1.437 69 Q CA 0.845 56.601 55.803 -0.078 0.000 0.935 69 Q CB -1.397 27.327 28.738 -0.024 0.000 1.164 69 Q HN 0.871 nan 8.270 nan 0.000 0.373 70 W N 1.062 122.404 121.300 0.071 0.000 2.520 70 W HA 0.022 4.669 4.660 -0.021 0.000 0.337 70 W C 0.458 177.054 176.519 0.128 0.000 1.406 70 W CA 0.634 58.049 57.345 0.117 0.000 1.318 70 W CB 0.301 29.857 29.460 0.159 0.000 1.338 70 W HN 0.093 nan 8.180 nan 0.000 0.570 71 T N 5.892 120.599 114.554 0.255 0.000 2.847 71 T HA 0.265 4.602 4.350 -0.021 0.000 0.291 71 T C -1.910 172.885 174.700 0.158 0.000 0.998 71 T CA -1.091 61.123 62.100 0.191 0.000 0.967 71 T CB 1.907 70.849 68.868 0.124 0.000 0.954 71 T HN 0.115 nan 8.240 nan 0.000 0.441 72 P HA 0.375 nan 4.420 nan 0.000 0.274 72 P C 0.747 178.183 177.300 0.226 0.000 1.231 72 P CA -0.545 62.659 63.100 0.173 0.000 0.790 72 P CB 0.730 32.505 31.700 0.126 0.000 0.951 73 A N 2.268 125.240 122.820 0.253 0.000 2.024 73 A HA -0.175 4.132 4.320 -0.021 0.000 0.220 73 A C 2.091 179.780 177.584 0.175 0.000 1.164 73 A CA 1.993 54.200 52.037 0.282 0.000 0.643 73 A CB -1.462 17.690 19.000 0.253 0.000 0.806 73 A HN 0.671 nan 8.150 nan 0.000 0.451 74 S N 0.131 115.898 115.700 0.111 0.000 2.447 74 S HA -0.174 4.283 4.470 -0.021 0.000 0.233 74 S C 1.507 176.117 174.600 0.017 0.000 1.006 74 S CA 1.350 59.563 58.200 0.022 0.000 0.957 74 S CB -0.697 62.514 63.200 0.019 0.000 0.773 74 S HN 0.673 nan 8.310 nan 0.000 0.507 75 N N 0.758 119.509 118.700 0.085 0.000 2.120 75 N HA -0.070 4.657 4.740 -0.021 0.000 0.188 75 N C 1.547 177.079 175.510 0.037 0.000 1.024 75 N CA 1.579 54.676 53.050 0.079 0.000 0.852 75 N CB -0.398 38.173 38.487 0.140 0.000 1.003 75 N HN 0.646 nan 8.380 nan 0.000 0.424 76 Y N 1.015 121.261 120.300 -0.090 0.000 2.184 76 Y HA -0.022 4.517 4.550 -0.019 0.000 0.290 76 Y C 1.898 177.742 175.900 -0.094 0.000 1.129 76 Y CA 1.274 59.206 58.100 -0.280 0.000 1.144 76 Y CB -0.192 37.858 38.460 -0.684 0.000 0.995 76 Y HN -0.004 nan 8.280 nan 0.000 0.513 77 I N 0.878 121.206 120.570 -0.404 0.000 2.286 77 I HA -0.341 3.816 4.170 -0.021 0.000 0.248 77 I C 1.727 177.592 176.117 -0.421 0.000 1.115 77 I CA 1.350 62.315 61.300 -0.558 0.000 1.392 77 I CB -0.500 37.203 38.000 -0.495 0.000 1.065 77 I HN 0.361 nan 8.210 nan 0.000 0.418 78 N N 0.039 118.585 118.700 -0.257 0.000 2.188 78 N HA -0.226 4.501 4.740 -0.021 0.000 0.184 78 N C 1.434 176.827 175.510 -0.196 0.000 1.018 78 N CA 1.152 54.089 53.050 -0.189 0.000 0.858 78 N CB -0.539 37.885 38.487 -0.105 0.000 0.989 78 N HN 0.498 nan 8.380 nan 0.000 0.426 79 W N 2.106 123.178 121.300 -0.380 0.000 2.338 79 W HA -0.101 4.541 4.660 -0.030 0.000 0.304 79 W C 2.288 178.554 176.519 -0.422 0.000 1.212 79 W CA 2.304 59.394 57.345 -0.425 0.000 1.264 79 W CB -0.388 28.764 29.460 -0.514 0.000 1.142 79 W HN 0.074 nan 8.180 nan 0.000 0.512 80 A N 0.714 123.264 122.820 -0.450 0.000 1.883 80 A HA -0.299 4.009 4.320 -0.021 0.000 0.217 80 A C 1.743 179.043 177.584 -0.474 0.000 1.186 80 A CA 2.231 53.936 52.037 -0.553 0.000 0.624 80 A CB -1.305 17.405 19.000 -0.484 0.000 0.822 80 A HN 0.605 nan 8.150 nan 0.000 0.444 81 N N 0.243 118.729 118.700 -0.357 0.000 2.120 81 N HA -0.169 4.558 4.740 -0.021 0.000 0.188 81 N C 2.004 177.344 175.510 -0.283 0.000 1.024 81 N CA 1.633 54.526 53.050 -0.260 0.000 0.852 81 N CB -0.209 38.157 38.487 -0.202 0.000 1.003 81 N HN 0.654 nan 8.380 nan 0.000 0.424 82 S N 0.598 116.093 115.700 -0.342 0.000 2.419 82 S HA -0.108 4.349 4.470 -0.021 0.000 0.233 82 S C 1.649 176.017 174.600 -0.388 0.000 1.016 82 S CA 0.847 58.856 58.200 -0.319 0.000 0.974 82 S CB -0.032 62.986 63.200 -0.303 0.000 0.786 82 S HN 0.251 nan 8.310 nan 0.000 0.492 83 Q N 0.565 120.009 119.800 -0.594 0.000 2.403 83 Q HA 0.213 4.540 4.340 -0.021 0.000 0.203 83 Q C 1.303 177.094 176.000 -0.349 0.000 0.932 83 Q CA 0.551 56.008 55.803 -0.578 0.000 0.945 83 Q CB 0.110 28.227 28.738 -1.034 0.000 1.045 83 Q HN 0.834 nan 8.270 nan 0.000 0.511 84 G N 1.444 110.078 108.800 -0.277 0.000 2.198 84 G HA2 -0.267 3.681 3.960 -0.021 0.000 0.260 84 G HA3 -0.267 3.681 3.960 -0.021 0.000 0.260 84 G C -0.057 174.756 174.900 -0.144 0.000 1.025 84 G CA 0.196 45.194 45.100 -0.171 0.000 0.769 84 G HN 0.263 nan 8.290 nan 0.000 0.507 85 L N 1.019 122.128 121.223 -0.190 0.000 2.325 85 L HA 0.522 4.850 4.340 -0.021 0.000 0.278 85 L C -1.676 175.157 176.870 -0.062 0.000 1.023 85 L CA -2.474 52.298 54.840 -0.112 0.000 0.811 85 L CB 1.899 43.888 42.059 -0.118 0.000 1.249 85 L HN -0.071 nan 8.230 nan 0.000 0.431 86 P HA 0.003 nan 4.420 nan 0.000 0.276 86 P C -0.219 177.111 177.300 0.050 0.000 1.243 86 P CA -0.161 62.949 63.100 0.016 0.000 0.768 86 P CB 0.475 32.169 31.700 -0.009 0.000 0.856 87 Y N 2.682 122.974 120.300 -0.012 0.000 2.314 87 Y HA 0.084 4.638 4.550 0.006 0.000 0.293 87 Y C 1.011 177.096 175.900 0.307 0.000 1.129 87 Y CA 0.636 58.761 58.100 0.043 0.000 1.201 87 Y CB -0.090 38.272 38.460 -0.164 0.000 0.999 87 Y HN 0.122 nan 8.280 nan 0.000 0.541 88 K N 2.604 122.649 120.400 -0.592 0.000 2.229 88 K HA 0.154 4.461 4.320 -0.021 0.000 0.247 88 K C -1.207 175.334 176.600 -0.098 0.000 1.117 88 K CA -0.201 55.907 56.287 -0.299 0.000 1.036 88 K CB -0.371 31.804 32.500 -0.542 0.000 1.654 88 K HN 0.452 nan 8.250 nan 0.000 0.405 89 N N 4.102 122.805 118.700 0.005 0.000 2.635 89 N HA -0.012 4.716 4.740 -0.021 0.000 0.260 89 N C 0.177 175.670 175.510 -0.028 0.000 1.078 89 N CA -0.291 52.745 53.050 -0.025 0.000 1.012 89 N CB 1.254 39.740 38.487 -0.001 0.000 1.677 89 N HN 0.311 nan 8.380 nan 0.000 0.514 90 M N 2.725 122.260 119.600 -0.109 0.000 2.065 90 M HA -0.054 4.413 4.480 -0.021 0.000 0.259 90 M C 0.868 177.100 176.300 -0.114 0.000 1.069 90 M CA 2.079 57.287 55.300 -0.154 0.000 1.110 90 M CB -0.456 31.953 32.600 -0.319 0.000 1.328 90 M HN 0.566 nan 8.290 nan 0.000 0.405 91 D N -0.589 119.762 120.400 -0.082 0.000 2.144 91 D HA -0.087 4.540 4.640 -0.021 0.000 0.200 91 D C 2.049 178.349 176.300 0.001 0.000 0.978 91 D CA 1.584 55.526 54.000 -0.097 0.000 0.833 91 D CB -0.296 40.542 40.800 0.064 0.000 0.961 91 D HN 0.389 nan 8.370 nan 0.000 0.470 92 S N 0.627 116.382 115.700 0.091 0.000 2.370 92 S HA -0.160 4.297 4.470 -0.021 0.000 0.226 92 S C 1.806 176.580 174.600 0.290 0.000 1.033 92 S CA 0.977 59.316 58.200 0.232 0.000 1.011 92 S CB -0.174 63.182 63.200 0.259 0.000 0.852 92 S HN 0.393 nan 8.310 nan 0.000 0.457 93 E N 0.944 121.213 120.200 0.114 0.000 2.072 93 E HA -0.037 4.300 4.350 -0.021 0.000 0.191 93 E C 2.052 178.697 176.600 0.075 0.000 0.985 93 E CA 0.749 57.121 56.400 -0.047 0.000 0.801 93 E CB -0.278 29.374 29.700 -0.079 0.000 0.750 93 E HN 0.408 nan 8.360 nan 0.000 0.452 94 L N 0.968 122.183 121.223 -0.013 0.000 2.083 94 L HA -0.215 4.112 4.340 -0.021 0.000 0.209 94 L C 2.344 179.255 176.870 0.069 0.000 1.083 94 L CA 1.306 56.101 54.840 -0.076 0.000 0.752 94 L CB -0.334 41.469 42.059 -0.427 0.000 0.899 94 L HN 0.054 nan 8.230 nan 0.000 0.433 95 K N -0.242 120.248 120.400 0.149 0.000 2.097 95 K HA -0.225 4.083 4.320 -0.021 0.000 0.206 95 K C 2.193 178.971 176.600 0.297 0.000 1.049 95 K CA 1.226 57.715 56.287 0.336 0.000 0.933 95 K CB -0.135 32.631 32.500 0.443 0.000 0.717 95 K HN 0.044 nan 8.250 nan 0.000 0.442 96 R N 1.606 122.132 120.500 0.045 0.000 2.081 96 R HA -0.067 4.261 4.340 -0.021 0.000 0.235 96 R C 1.813 178.150 176.300 0.061 0.000 1.131 96 R CA 1.428 57.224 56.100 -0.507 0.000 0.960 96 R CB -0.459 29.457 30.300 -0.640 0.000 0.856 96 R HN 0.171 nan 8.270 nan 0.000 0.436 97 I N -0.119 120.637 120.570 0.310 0.000 2.202 97 I HA -0.240 3.917 4.170 -0.021 0.000 0.242 97 I C 2.168 178.516 176.117 0.385 0.000 1.091 97 I CA 1.307 62.893 61.300 0.477 0.000 1.368 97 I CB -0.287 37.968 38.000 0.424 0.000 1.058 97 I HN 0.144 nan 8.210 nan 0.000 0.410 98 I N -0.173 120.592 120.570 0.325 0.000 2.151 98 I HA -0.350 3.807 4.170 -0.021 0.000 0.243 98 I C 2.487 178.757 176.117 0.254 0.000 1.080 98 I CA 1.999 63.483 61.300 0.307 0.000 1.339 98 I CB -0.447 37.742 38.000 0.314 0.000 1.039 98 I HN 0.395 nan 8.210 nan 0.000 0.409 99 W N 2.048 123.413 121.300 0.108 0.000 2.338 99 W HA -0.248 4.404 4.660 -0.012 0.000 0.304 99 W C 2.445 178.998 176.519 0.056 0.000 1.212 99 W CA 1.934 59.332 57.345 0.088 0.000 1.264 99 W CB -0.105 29.384 29.460 0.049 0.000 1.142 99 W HN 0.095 nan 8.180 nan 0.000 0.512 100 E N -0.438 120.004 120.200 0.405 0.000 2.085 100 E HA -0.257 4.080 4.350 -0.021 0.000 0.194 100 E C 2.052 178.701 176.600 0.082 0.000 0.994 100 E CA 1.964 58.568 56.400 0.341 0.000 0.801 100 E CB -0.604 29.491 29.700 0.659 0.000 0.743 100 E HN 0.183 nan 8.360 nan 0.000 0.453 101 V N 2.101 121.903 119.914 -0.186 0.000 2.295 101 V HA -0.236 3.872 4.120 -0.021 0.000 0.246 101 V C 1.724 177.661 176.094 -0.263 0.000 1.049 101 V CA 1.663 63.655 62.300 -0.513 0.000 1.024 101 V CB -0.445 30.941 31.823 -0.729 0.000 0.648 101 V HN 0.279 nan 8.190 nan 0.000 0.447 102 N N 0.557 119.127 118.700 -0.217 0.000 2.512 102 N HA -0.050 4.677 4.740 -0.021 0.000 0.183 102 N C 0.817 176.135 175.510 -0.320 0.000 1.073 102 N CA 0.816 53.732 53.050 -0.222 0.000 0.911 102 N CB -0.204 38.190 38.487 -0.156 0.000 0.964 102 N HN 0.592 nan 8.380 nan 0.000 0.447 103 N N -0.158 118.271 118.700 -0.451 0.000 2.305 103 N HA 0.136 4.863 4.740 -0.021 0.000 0.248 103 N C -1.122 174.206 175.510 -0.303 0.000 1.290 103 N CA -0.282 52.441 53.050 -0.545 0.000 0.873 103 N CB 0.226 37.950 38.487 -1.270 0.000 1.261 103 N HN 0.003 nan 8.380 nan 0.000 0.504 104 N N 0.412 119.027 118.700 -0.141 0.000 2.688 104 N HA -0.230 4.498 4.740 -0.021 0.000 0.258 104 N C -1.067 174.473 175.510 0.049 0.000 1.016 104 N CA 0.659 53.705 53.050 -0.005 0.000 0.747 104 N CB -0.695 37.786 38.487 -0.011 0.000 0.895 104 N HN 0.363 nan 8.380 nan 0.000 0.543 105 A N 0.017 122.904 122.820 0.111 0.000 2.380 105 A HA 0.771 5.078 4.320 -0.021 0.000 0.315 105 A C 1.104 178.834 177.584 0.243 0.000 1.101 105 A CA 0.362 52.509 52.037 0.184 0.000 0.771 105 A CB 1.443 20.611 19.000 0.281 0.000 1.287 105 A HN 0.304 nan 8.150 nan 0.000 0.436 106 Q N -0.336 119.534 119.800 0.116 0.000 2.234 106 Q HA -0.194 4.134 4.340 -0.021 0.000 0.178 106 Q C 0.211 176.089 176.000 -0.203 0.000 2.907 106 Q CA 2.473 58.206 55.803 -0.117 0.000 0.208 106 Q CB -1.438 27.115 28.738 -0.309 0.000 0.209 106 Q HN 0.935 nan 8.270 nan 0.000 0.389 107 W N 2.302 123.419 121.300 -0.306 0.000 2.264 107 W HA 0.411 5.057 4.660 -0.023 0.000 0.331 107 W C -0.323 176.069 176.519 -0.212 0.000 1.364 107 W CA 0.484 57.610 57.345 -0.365 0.000 1.253 107 W CB -0.066 29.172 29.460 -0.371 0.000 1.215 107 W HN 0.358 nan 8.180 nan 0.000 0.561 108 I N 6.178 126.487 120.570 -0.435 0.000 2.436 108 I HA 0.020 4.178 4.170 -0.021 0.000 0.289 108 I C 0.320 176.196 176.117 -0.402 0.000 1.010 108 I CA -0.807 60.329 61.300 -0.273 0.000 1.098 108 I CB 1.486 39.346 38.000 -0.234 0.000 1.266 108 I HN 0.300 nan 8.210 nan 0.000 0.434 109 N N 7.280 125.938 118.700 -0.071 0.000 2.466 109 N HA 0.190 4.918 4.740 -0.021 0.000 0.263 109 N C 0.129 175.603 175.510 -0.059 0.000 1.178 109 N CA 0.281 53.349 53.050 0.029 0.000 0.983 109 N CB 0.455 39.047 38.487 0.175 0.000 1.331 109 N HN 0.619 nan 8.380 nan 0.000 0.500 110 L N 2.073 123.206 121.223 -0.149 0.000 2.731 110 L HA 0.303 4.630 4.340 -0.021 0.000 0.240 110 L C 1.025 177.856 176.870 -0.064 0.000 1.120 110 L CA -0.003 54.769 54.840 -0.114 0.000 0.913 110 L CB 0.308 42.265 42.059 -0.170 0.000 1.213 110 L HN 0.167 nan 8.230 nan 0.000 0.515 111 R N 0.381 120.865 120.500 -0.027 0.000 2.662 111 R HA 0.140 4.468 4.340 -0.021 0.000 0.396 111 R C -0.460 175.886 176.300 0.076 0.000 1.096 111 R CA -0.142 55.973 56.100 0.026 0.000 1.081 111 R CB -0.172 30.149 30.300 0.035 0.000 1.382 111 R HN 0.040 nan 8.270 nan 0.000 0.580 112 D N 1.132 121.577 120.400 0.076 0.000 2.705 112 D HA -0.212 4.415 4.640 -0.021 0.000 0.240 112 D C -0.813 175.562 176.300 0.126 0.000 1.137 112 D CA 0.980 55.031 54.000 0.086 0.000 0.677 112 D CB -0.591 40.243 40.800 0.056 0.000 1.049 112 D HN 0.341 nan 8.370 nan 0.000 0.427 113 M N 0.734 120.455 119.600 0.203 0.000 2.333 113 M HA 0.246 4.713 4.480 -0.021 0.000 0.286 113 M C -0.541 175.985 176.300 0.376 0.000 1.113 113 M CA -0.415 55.037 55.300 0.254 0.000 0.959 113 M CB 1.594 34.387 32.600 0.322 0.000 1.776 113 M HN 0.124 nan 8.290 nan 0.000 0.492 114 T N 0.831 115.484 114.554 0.165 0.000 2.874 114 T HA 0.347 4.684 4.350 -0.021 0.000 0.281 114 T C 0.768 175.206 174.700 -0.436 0.000 0.994 114 T CA -0.555 61.558 62.100 0.022 0.000 1.015 114 T CB 0.765 69.628 68.868 -0.008 0.000 1.028 114 T HN 0.556 nan 8.240 nan 0.000 0.523 115 F N 1.452 120.661 119.950 -1.234 0.000 2.126 115 F HA 0.009 4.523 4.527 -0.023 0.000 0.299 115 F C 2.263 177.660 175.800 -0.671 0.000 1.096 115 F CA 1.271 58.419 58.000 -1.420 0.000 1.255 115 F CB -0.684 37.747 39.000 -0.948 0.000 0.997 115 F HN 0.652 nan 8.300 nan 0.000 0.479 116 K N -0.183 120.058 120.400 -0.265 0.000 2.147 116 K HA -0.181 4.126 4.320 -0.021 0.000 0.205 116 K C 1.920 178.394 176.600 -0.209 0.000 1.049 116 K CA 1.473 57.604 56.287 -0.260 0.000 0.936 116 K CB -0.250 32.142 32.500 -0.179 0.000 0.722 116 K HN 0.375 nan 8.250 nan 0.000 0.446 117 E N -0.097 120.013 120.200 -0.148 0.000 2.107 117 E HA -0.176 4.161 4.350 -0.021 0.000 0.191 117 E C 1.789 178.328 176.600 -0.102 0.000 0.982 117 E CA 0.739 57.083 56.400 -0.094 0.000 0.809 117 E CB -0.090 29.595 29.700 -0.026 0.000 0.756 117 E HN 0.291 nan 8.360 nan 0.000 0.459 118 Y N 1.727 121.885 120.300 -0.236 0.000 2.145 118 Y HA -0.218 4.321 4.550 -0.019 0.000 0.286 118 Y C 2.089 177.848 175.900 -0.235 0.000 1.145 118 Y CA 1.924 59.917 58.100 -0.179 0.000 1.148 118 Y CB -0.179 38.113 38.460 -0.279 0.000 0.981 118 Y HN 0.083 nan 8.280 nan 0.000 0.507 119 I N -1.887 118.467 120.570 -0.361 0.000 2.830 119 I HA -0.090 4.067 4.170 -0.021 0.000 0.263 119 I C 1.232 177.108 176.117 -0.403 0.000 1.230 119 I CA 1.243 62.133 61.300 -0.683 0.000 1.480 119 I CB -0.256 36.850 38.000 -1.491 0.000 1.095 119 I HN -0.040 nan 8.210 nan 0.000 0.455 120 K N 1.358 121.588 120.400 -0.284 0.000 2.374 120 K HA 0.286 4.594 4.320 -0.021 0.000 0.196 120 K C 0.685 177.202 176.600 -0.139 0.000 1.023 120 K CA 0.059 56.249 56.287 -0.161 0.000 1.103 120 K CB 0.002 32.428 32.500 -0.123 0.000 0.848 120 K HN 0.318 nan 8.250 nan 0.000 0.528 121 S N 0.403 115.980 115.700 -0.204 0.000 2.580 121 S HA 0.100 4.557 4.470 -0.021 0.000 0.274 121 S C 0.718 175.240 174.600 -0.130 0.000 1.329 121 S CA 0.081 58.182 58.200 -0.164 0.000 1.036 121 S CB 0.784 63.859 63.200 -0.209 0.000 0.919 121 S HN 0.208 nan 8.310 nan 0.000 0.515 122 T N 3.672 118.177 114.554 -0.082 0.000 3.296 122 T HA 0.292 4.629 4.350 -0.021 0.000 0.285 122 T C 0.147 174.807 174.700 -0.067 0.000 1.014 122 T CA -0.378 61.685 62.100 -0.061 0.000 0.920 122 T CB -0.356 68.499 68.868 -0.022 0.000 1.143 122 T HN 0.601 nan 8.240 nan 0.000 0.522 123 K N 2.073 122.429 120.400 -0.074 0.000 2.285 123 K HA 0.204 4.511 4.320 -0.021 0.000 0.255 123 K C 0.838 177.379 176.600 -0.099 0.000 1.000 123 K CA 0.017 56.268 56.287 -0.061 0.000 0.887 123 K CB 0.228 32.708 32.500 -0.034 0.000 0.997 123 K HN 0.379 nan 8.250 nan 0.000 0.510 124 T N -1.217 113.285 114.554 -0.087 0.000 2.903 124 T HA 0.054 4.392 4.350 -0.021 0.000 0.314 124 T C -1.953 172.662 174.700 -0.142 0.000 1.078 124 T CA -1.482 60.535 62.100 -0.139 0.000 1.114 124 T CB 0.710 69.529 68.868 -0.082 0.000 0.987 124 T HN 0.266 nan 8.240 nan 0.000 0.548 125 P HA -0.088 nan 4.420 nan 0.000 0.218 125 P C 1.668 178.966 177.300 -0.003 0.000 1.148 125 P CA 0.858 63.888 63.100 -0.117 0.000 0.822 125 P CB 0.025 31.636 31.700 -0.149 0.000 0.784 126 R N 0.619 121.114 120.500 -0.008 0.000 2.082 126 R HA -0.185 4.142 4.340 -0.021 0.000 0.234 126 R C 2.073 178.404 176.300 0.051 0.000 1.136 126 R CA 1.860 57.979 56.100 0.030 0.000 0.935 126 R CB -0.582 29.729 30.300 0.019 0.000 0.842 126 R HN 0.153 nan 8.270 nan 0.000 0.430 127 E N 0.353 120.575 120.200 0.036 0.000 2.049 127 E HA -0.249 4.088 4.350 -0.021 0.000 0.198 127 E C 2.127 178.798 176.600 0.117 0.000 1.007 127 E CA 1.825 58.260 56.400 0.058 0.000 0.809 127 E CB -0.213 29.507 29.700 0.034 0.000 0.749 127 E HN 0.389 nan 8.360 nan 0.000 0.450 128 L N 0.365 121.665 121.223 0.128 0.000 2.141 128 L HA -0.137 4.191 4.340 -0.021 0.000 0.209 128 L C 2.565 179.675 176.870 0.401 0.000 1.094 128 L CA 0.702 55.708 54.840 0.277 0.000 0.763 128 L CB -0.422 41.702 42.059 0.107 0.000 0.908 128 L HN 0.146 nan 8.230 nan 0.000 0.437 129 A N -0.007 122.958 122.820 0.242 0.000 1.883 129 A HA -0.229 4.078 4.320 -0.021 0.000 0.217 129 A C 2.250 179.961 177.584 0.212 0.000 1.186 129 A CA 1.683 53.849 52.037 0.214 0.000 0.624 129 A CB -0.344 18.735 19.000 0.131 0.000 0.822 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 M N -0.539 119.155 119.600 0.157 0.000 2.296 130 M HA 0.060 4.527 4.480 -0.021 0.000 0.265 130 M C 2.032 178.395 176.300 0.105 0.000 1.064 130 M CA 0.856 56.221 55.300 0.108 0.000 1.109 130 M CB -1.322 31.320 32.600 0.070 0.000 1.396 130 M HN 0.409 nan 8.290 nan 0.000 0.430 131 I N -0.838 119.840 120.570 0.181 0.000 2.252 131 I HA -0.285 3.872 4.170 -0.021 0.000 0.245 131 I C 2.384 178.525 176.117 0.040 0.000 1.102 131 I CA 1.088 62.485 61.300 0.162 0.000 1.385 131 I CB -0.442 37.761 38.000 0.339 0.000 1.064 131 I HN 0.073 nan 8.210 nan 0.000 0.414 132 F N 1.232 121.193 119.950 0.018 0.000 2.095 132 F HA -0.283 4.231 4.527 -0.022 0.000 0.298 132 F C 2.275 177.946 175.800 -0.214 0.000 1.104 132 F CA 1.579 59.474 58.000 -0.174 0.000 1.232 132 F CB -0.203 38.751 39.000 -0.077 0.000 0.987 132 F HN -0.053 nan 8.300 nan 0.000 0.475 133 L N 0.839 122.134 121.223 0.120 0.000 1.971 133 L HA -0.164 4.163 4.340 -0.021 0.000 0.215 133 L C 2.451 179.234 176.870 -0.145 0.000 1.072 133 L CA 2.375 57.230 54.840 0.025 0.000 0.758 133 L CB -1.418 40.673 42.059 0.053 0.000 0.889 133 L HN 0.148 nan 8.230 nan 0.000 0.433 134 A N -2.065 120.652 122.820 -0.172 0.000 1.969 134 A HA -0.121 4.186 4.320 -0.021 0.000 0.218 134 A C 2.303 179.650 177.584 -0.396 0.000 1.169 134 A CA 1.976 53.879 52.037 -0.225 0.000 0.635 134 A CB -0.588 18.312 19.000 -0.167 0.000 0.810 134 A HN 0.571 nan 8.150 nan 0.000 0.445 135 S N -2.912 112.387 115.700 -0.668 0.000 2.468 135 S HA 0.112 4.570 4.470 -0.021 0.000 0.226 135 S C 1.739 175.643 174.600 -1.159 0.000 1.051 135 S CA 0.715 58.249 58.200 -1.110 0.000 0.943 135 S CB -0.359 61.658 63.200 -1.972 0.000 0.810 135 S HN 0.667 nan 8.310 nan 0.000 0.509 136 Y N 1.989 121.531 120.300 -1.264 0.000 2.266 136 Y HA 0.209 4.747 4.550 -0.021 0.000 0.294 136 Y C 2.274 177.811 175.900 -0.604 0.000 1.127 136 Y CA 1.022 58.511 58.100 -1.018 0.000 1.140 136 Y CB 0.030 37.548 38.460 -1.571 0.000 1.071 136 Y HN -0.009 nan 8.280 nan 0.000 0.525 137 E N 0.786 120.850 120.200 -0.226 0.000 2.051 137 E HA -0.047 4.290 4.350 -0.021 0.000 0.189 137 E C 0.197 176.705 176.600 -0.154 0.000 0.979 137 E CA 0.937 57.283 56.400 -0.089 0.000 0.803 137 E CB -0.107 29.602 29.700 0.016 0.000 0.761 137 E HN 0.342 nan 8.360 nan 0.000 0.451 138 R N 1.000 121.386 120.500 -0.191 0.000 3.205 138 R HA -0.122 4.205 4.340 -0.021 0.000 0.249 138 R C -2.187 174.053 176.300 -0.100 0.000 0.937 138 R CA 0.285 56.285 56.100 -0.166 0.000 0.641 138 R CB -1.793 28.391 30.300 -0.194 0.000 1.114 138 R HN 0.240 nan 8.270 nan 0.000 0.451 139 P HA 0.158 nan 4.420 nan 0.000 0.277 139 P C 0.575 177.852 177.300 -0.039 0.000 1.240 139 P CA 0.066 63.140 63.100 -0.043 0.000 0.798 139 P CB 1.061 32.746 31.700 -0.025 0.000 0.979 140 A N 2.049 124.853 122.820 -0.027 0.000 1.978 140 A HA -0.151 4.156 4.320 -0.021 0.000 0.220 140 A C 1.229 178.801 177.584 -0.019 0.000 1.170 140 A CA 1.292 53.316 52.037 -0.022 0.000 0.636 140 A CB -0.821 18.171 19.000 -0.013 0.000 0.810 140 A HN 0.659 nan 8.150 nan 0.000 0.448 141 N N -0.355 118.336 118.700 -0.016 0.000 2.546 141 N HA 0.303 5.031 4.740 -0.021 0.000 0.238 141 N C -2.592 172.908 175.510 -0.016 0.000 0.984 141 N CA -2.122 50.919 53.050 -0.014 0.000 0.935 141 N CB 1.512 39.994 38.487 -0.009 0.000 1.122 141 N HN -0.015 nan 8.380 nan 0.000 0.510 142 P HA 0.144 nan 4.420 nan 0.000 0.251 142 P C -0.683 176.610 177.300 -0.013 0.000 1.223 142 P CA 0.433 63.520 63.100 -0.022 0.000 0.796 142 P CB 0.112 31.795 31.700 -0.029 0.000 1.068 143 N N 1.065 119.759 118.700 -0.010 0.000 3.083 143 N HA 0.173 4.900 4.740 -0.021 0.000 0.260 143 N C -0.284 175.224 175.510 -0.004 0.000 1.163 143 N CA -0.143 52.903 53.050 -0.006 0.000 1.060 143 N CB 0.054 38.536 38.487 -0.007 0.000 1.345 143 N HN 0.128 nan 8.380 nan 0.000 0.515 144 Q N 1.151 120.951 119.800 0.001 0.000 3.075 144 Q HA 0.153 4.480 4.340 -0.021 0.000 0.318 144 Q C -1.866 174.140 176.000 0.010 0.000 0.907 144 Q CA -1.530 54.275 55.803 0.004 0.000 0.882 144 Q CB 1.313 30.055 28.738 0.006 0.000 1.386 144 Q HN 0.408 nan 8.270 nan 0.000 0.408 145 P HA -0.217 nan 4.420 nan 0.000 0.225 145 P C 0.962 178.269 177.300 0.011 0.000 1.148 145 P CA 1.097 64.204 63.100 0.011 0.000 0.779 145 P CB 0.321 32.024 31.700 0.006 0.000 0.780 146 E N 1.322 121.523 120.200 0.002 0.000 2.209 146 E HA -0.197 4.141 4.350 -0.021 0.000 0.196 146 E C 1.791 178.399 176.600 0.012 0.000 0.993 146 E CA 0.953 57.350 56.400 -0.005 0.000 0.819 146 E CB -0.838 28.850 29.700 -0.020 0.000 0.745 146 E HN 0.311 nan 8.360 nan 0.000 0.477 147 R N 0.537 121.054 120.500 0.028 0.000 2.148 147 R HA -0.018 4.309 4.340 -0.021 0.000 0.227 147 R C 2.561 178.902 176.300 0.070 0.000 1.103 147 R CA 1.165 57.297 56.100 0.053 0.000 0.983 147 R CB -0.417 29.918 30.300 0.058 0.000 0.874 147 R HN 0.374 nan 8.270 nan 0.000 0.451 148 G N 1.190 110.023 108.800 0.056 0.000 2.394 148 G HA2 -0.210 3.737 3.960 -0.021 0.000 0.214 148 G HA3 -0.210 3.737 3.960 -0.021 0.000 0.214 148 G C 0.811 175.744 174.900 0.056 0.000 1.176 148 G CA 0.629 45.765 45.100 0.060 0.000 0.786 148 G HN 0.175 nan 8.290 nan 0.000 0.533 149 D N 0.724 121.145 120.400 0.034 0.000 2.097 149 D HA -0.109 4.519 4.640 -0.021 0.000 0.195 149 D C 2.616 178.931 176.300 0.025 0.000 0.989 149 D CA 1.000 55.013 54.000 0.021 0.000 0.827 149 D CB -0.381 40.413 40.800 -0.011 0.000 0.966 149 D HN 0.390 nan 8.370 nan 0.000 0.456 150 Q N 0.584 120.391 119.800 0.013 0.000 2.084 150 Q HA -0.091 4.236 4.340 -0.021 0.000 0.202 150 Q C 2.283 178.378 176.000 0.158 0.000 0.978 150 Q CA 1.538 57.344 55.803 0.005 0.000 0.844 150 Q CB -0.187 28.595 28.738 0.072 0.000 0.898 150 Q HN 0.254 nan 8.270 nan 0.000 0.426 151 A N 1.512 124.454 122.820 0.203 0.000 1.851 151 A HA -0.247 4.061 4.320 -0.021 0.000 0.216 151 A C 1.974 179.701 177.584 0.238 0.000 1.195 151 A CA 1.598 53.786 52.037 0.252 0.000 0.622 151 A CB -0.520 18.573 19.000 0.155 0.000 0.831 151 A HN 0.244 nan 8.150 nan 0.000 0.444 152 E N -1.358 118.933 120.200 0.152 0.000 2.160 152 E HA -0.219 4.118 4.350 -0.021 0.000 0.195 152 E C 1.772 178.478 176.600 0.176 0.000 0.991 152 E CA 1.502 57.993 56.400 0.151 0.000 0.810 152 E CB -0.442 29.312 29.700 0.091 0.000 0.742 152 E HN 0.848 nan 8.360 nan 0.000 0.466 153 Y N -0.392 119.885 120.300 -0.039 0.000 2.242 153 Y HA -0.192 4.346 4.550 -0.021 0.000 0.291 153 Y C 1.874 177.685 175.900 -0.149 0.000 1.137 153 Y CA 1.439 59.433 58.100 -0.178 0.000 1.181 153 Y CB -0.452 37.775 38.460 -0.388 0.000 0.989 153 Y HN -0.006 nan 8.280 nan 0.000 0.527 154 W N -1.474 119.969 121.300 0.238 0.000 2.436 154 W HA -0.163 4.485 4.660 -0.020 0.000 0.284 154 W C 2.221 178.789 176.519 0.082 0.000 1.225 154 W CA 1.090 58.516 57.345 0.135 0.000 1.271 154 W CB -0.758 28.799 29.460 0.162 0.000 1.114 154 W HN 0.108 nan 8.180 nan 0.000 0.559 155 Y N 1.494 121.907 120.300 0.190 0.000 2.165 155 Y HA -0.319 4.219 4.550 -0.021 0.000 0.286 155 Y C 2.312 178.225 175.900 0.022 0.000 1.155 155 Y CA 1.714 59.873 58.100 0.097 0.000 1.164 155 Y CB -0.036 38.470 38.460 0.077 0.000 0.978 155 Y HN -0.260 nan 8.280 nan 0.000 0.513 156 K N 0.053 120.426 120.400 -0.046 0.000 2.186 156 K HA -0.002 4.305 4.320 -0.021 0.000 0.202 156 K C 1.320 177.787 176.600 -0.222 0.000 1.052 156 K CA 1.080 57.262 56.287 -0.176 0.000 0.965 156 K CB 0.022 32.433 32.500 -0.149 0.000 0.746 156 K HN 0.274 nan 8.250 nan 0.000 0.457 157 N N -0.288 118.261 118.700 -0.253 0.000 2.299 157 N HA 0.091 4.818 4.740 -0.021 0.000 0.187 157 N C -0.412 175.081 175.510 -0.029 0.000 1.099 157 N CA 0.187 53.093 53.050 -0.240 0.000 0.867 157 N CB 0.671 38.820 38.487 -0.563 0.000 0.974 157 N HN 0.081 nan 8.380 nan 0.000 0.477 158 L N 0.417 121.662 121.223 0.036 0.000 2.334 158 L HA 0.297 4.624 4.340 -0.021 0.000 0.275 158 L C 0.964 177.830 176.870 -0.006 0.000 1.036 158 L CA -0.245 54.636 54.840 0.068 0.000 0.807 158 L CB 1.543 43.675 42.059 0.121 0.000 1.231 158 L HN -0.066 nan 8.230 nan 0.000 0.438 167 Q N 1.445 121.344 119.800 0.165 0.000 2.261 167 Q HA 0.566 4.894 4.340 -0.021 0.000 0.252 167 Q C -0.663 175.404 176.000 0.111 0.000 0.915 167 Q CA -0.817 55.089 55.803 0.172 0.000 0.915 167 Q CB 1.966 30.774 28.738 0.117 0.000 1.204 167 Q HN 0.469 nan 8.270 nan 0.000 0.421 168 L N 2.194 123.533 121.223 0.193 0.000 2.367 168 L HA 0.335 4.662 4.340 -0.021 0.000 0.275 168 L C -0.633 176.298 176.870 0.101 0.000 1.129 168 L CA 0.224 55.127 54.840 0.105 0.000 0.839 168 L CB 0.689 42.888 42.059 0.233 0.000 1.133 168 L HN 0.677 nan 8.230 nan 0.000 0.453 169 A N 4.724 127.580 122.820 0.060 0.000 2.476 169 A HA 0.333 4.641 4.320 -0.021 0.000 0.275 169 A C -0.013 177.744 177.584 0.287 0.000 1.133 169 A CA -0.210 51.923 52.037 0.159 0.000 0.797 169 A CB -0.274 18.730 19.000 0.006 0.000 1.081 169 A HN 0.782 nan 8.150 nan 0.000 0.510 170 Q N 2.469 122.428 119.800 0.265 0.000 2.241 170 Q HA 0.476 4.804 4.340 -0.021 0.000 0.254 170 Q C -0.672 175.462 176.000 0.223 0.000 0.917 170 Q CA -0.580 55.364 55.803 0.236 0.000 0.919 170 Q CB 0.593 29.405 28.738 0.122 0.000 1.237 170 Q HN 0.594 nan 8.270 nan 0.000 0.434 171 F N 6.730 126.758 119.950 0.130 0.000 2.602 171 F HA 0.143 4.658 4.527 -0.021 0.000 0.385 171 F C -1.665 174.030 175.800 -0.175 0.000 1.063 171 F CA -1.491 56.481 58.000 -0.046 0.000 1.233 171 F CB 0.662 39.672 39.000 0.016 0.000 1.067 171 F HN 0.707 nan 8.300 nan 0.000 0.564 172 P HA -0.203 nan 4.420 nan 0.000 0.217 172 P C 0.202 177.207 177.300 -0.492 0.000 1.148 172 P CA 1.497 64.118 63.100 -0.798 0.000 0.834 172 P CB 0.129 31.096 31.700 -1.222 0.000 0.783 173 M N -1.589 117.687 119.600 -0.539 0.000 2.664 173 M HA 0.178 4.645 4.480 -0.021 0.000 0.314 173 M C 0.293 176.718 176.300 0.207 0.000 1.200 173 M CA -0.609 54.660 55.300 -0.052 0.000 0.916 173 M CB 1.619 34.218 32.600 -0.002 0.000 1.717 173 M HN -0.391 nan 8.290 nan 0.000 0.470 174 D N 1.732 122.284 120.400 0.253 0.000 2.264 174 D HA 0.100 4.728 4.640 -0.021 0.000 0.208 174 D C -0.001 176.382 176.300 0.138 0.000 0.966 174 D CA 1.148 55.272 54.000 0.206 0.000 0.864 174 D CB -0.189 40.787 40.800 0.294 0.000 0.933 174 D HN 0.539 nan 8.370 nan 0.000 0.499 175 I N -3.080 117.569 120.570 0.132 0.000 2.802 175 I HA 0.427 4.585 4.170 -0.021 0.000 0.298 175 I C -1.029 175.100 176.117 0.020 0.000 1.176 175 I CA -1.071 60.241 61.300 0.021 0.000 1.025 175 I CB 2.597 40.566 38.000 -0.052 0.000 1.243 175 I HN -0.384 nan 8.210 nan 0.000 0.424 176 I N 3.940 124.438 120.570 -0.119 0.000 2.354 176 I HA 0.385 4.542 4.170 -0.021 0.000 0.286 176 I C -0.708 175.410 176.117 0.002 0.000 1.007 176 I CA -0.154 61.065 61.300 -0.135 0.000 1.167 176 I CB 1.260 38.874 38.000 -0.643 0.000 1.320 176 I HN 0.702 nan 8.210 nan 0.000 0.458 177 N N 7.884 126.691 118.700 0.178 0.000 2.581 177 N HA 0.425 5.153 4.740 -0.021 0.000 0.279 177 N C -1.181 174.429 175.510 0.168 0.000 1.124 177 N CA -0.481 52.642 53.050 0.121 0.000 0.833 177 N CB 1.193 39.717 38.487 0.062 0.000 1.338 177 N HN 0.471 nan 8.380 nan 0.000 0.533 178 I N 2.753 123.377 120.570 0.089 0.000 2.325 178 I HA 0.076 4.234 4.170 -0.021 0.000 0.291 178 I C 1.495 177.598 176.117 -0.023 0.000 1.019 178 I CA -0.166 61.128 61.300 -0.010 0.000 1.302 178 I CB 1.568 39.570 38.000 0.003 0.000 1.401 178 I HN 0.587 nan 8.210 nan 0.000 0.485 179 S N 4.056 119.727 115.700 -0.049 0.000 2.486 179 S HA 0.049 4.506 4.470 -0.021 0.000 0.220 179 S C 0.494 175.040 174.600 -0.091 0.000 1.011 179 S CA -0.092 58.064 58.200 -0.073 0.000 0.921 179 S CB 0.212 63.347 63.200 -0.109 0.000 0.785 179 S HN 0.748 nan 8.310 nan 0.000 0.517 180 Q N -0.079 119.674 119.800 -0.079 0.000 2.313 180 Q HA 0.527 4.854 4.340 -0.021 0.000 0.255 180 Q C -0.476 175.573 176.000 0.080 0.000 0.944 180 Q CA -0.494 55.275 55.803 -0.056 0.000 0.881 180 Q CB 1.260 29.869 28.738 -0.214 0.000 1.375 180 Q HN 0.342 nan 8.270 nan 0.000 0.422 181 G N 2.122 111.012 108.800 0.150 0.000 2.531 181 G HA2 0.313 4.260 3.960 -0.021 0.000 0.281 181 G HA3 0.313 4.260 3.960 -0.021 0.000 0.281 181 G C -0.666 174.445 174.900 0.352 0.000 1.382 181 G CA -0.557 44.719 45.100 0.293 0.000 1.045 181 G HN 0.688 nan 8.290 nan 0.000 0.533 182 E N 0.664 121.048 120.200 0.308 0.000 2.442 182 E HA -0.020 4.317 4.350 -0.021 0.000 0.262 182 E C 0.034 176.760 176.600 0.210 0.000 1.004 182 E CA 0.147 56.659 56.400 0.186 0.000 0.928 182 E CB 0.265 30.042 29.700 0.128 0.000 0.937 182 E HN 0.453 nan 8.360 nan 0.000 0.446 183 N N 0.620 119.422 118.700 0.170 0.000 2.681 183 N HA -0.161 4.566 4.740 -0.021 0.000 0.250 183 N C 0.148 175.749 175.510 0.151 0.000 1.133 183 N CA 1.011 54.151 53.050 0.149 0.000 0.732 183 N CB -1.442 37.110 38.487 0.108 0.000 1.107 183 N HN 0.702 nan 8.380 nan 0.000 0.559 184 G N -0.130 108.786 108.800 0.193 0.000 2.391 184 G HA2 0.176 4.124 3.960 -0.021 0.000 0.234 184 G HA3 0.176 4.124 3.960 -0.021 0.000 0.234 184 G C 1.005 175.949 174.900 0.075 0.000 1.284 184 G CA 0.308 45.467 45.100 0.099 0.000 0.873 184 G HN 0.181 nan 8.290 nan 0.000 0.549 185 S N 1.667 117.407 115.700 0.066 0.000 2.383 185 S HA -0.142 4.315 4.470 -0.021 0.000 0.227 185 S C 1.801 176.455 174.600 0.090 0.000 1.026 185 S CA 1.167 59.411 58.200 0.073 0.000 0.981 185 S CB -0.307 62.937 63.200 0.073 0.000 0.818 185 S HN 0.599 nan 8.310 nan 0.000 0.472 186 F N 2.386 122.309 119.950 -0.044 0.000 2.075 186 F HA -0.145 4.370 4.527 -0.021 0.000 0.297 186 F C 1.991 177.787 175.800 -0.007 0.000 1.113 186 F CA 1.519 59.497 58.000 -0.037 0.000 1.218 186 F CB 0.140 39.103 39.000 -0.062 0.000 0.984 186 F HN 0.311 nan 8.300 nan 0.000 0.472 187 S N -3.334 112.316 115.700 -0.084 0.000 2.874 187 S HA 0.169 4.626 4.470 -0.021 0.000 0.257 187 S C 0.147 174.905 174.600 0.263 0.000 0.975 187 S CA -0.463 57.711 58.200 -0.043 0.000 1.326 187 S CB -0.988 62.219 63.200 0.013 0.000 1.215 187 S HN 0.556 nan 8.310 nan 0.000 0.679 188 H N 1.218 120.355 119.070 0.112 0.000 2.592 188 H HA 0.347 4.891 4.556 -0.021 0.000 0.279 188 H C -0.420 174.950 175.328 0.070 0.000 1.089 188 H CA -0.785 55.333 56.048 0.116 0.000 1.150 188 H CB 0.459 30.292 29.762 0.118 0.000 1.575 188 H HN 0.239 nan 8.280 nan 0.000 0.547 189 K N 0.646 121.138 120.400 0.153 0.000 2.451 189 K HA 0.099 4.406 4.320 -0.021 0.000 0.280 189 K C 1.075 177.719 176.600 0.073 0.000 1.020 189 K CA 0.870 57.212 56.287 0.093 0.000 1.008 189 K CB 0.649 33.180 32.500 0.052 0.000 0.917 189 K HN 0.480 nan 8.250 nan 0.000 0.478 190 G N 1.525 110.356 108.800 0.053 0.000 2.199 190 G HA2 -0.297 3.651 3.960 -0.021 0.000 0.254 190 G HA3 -0.297 3.651 3.960 -0.021 0.000 0.254 190 G C 0.247 175.147 174.900 0.000 0.000 0.982 190 G CA 0.542 45.655 45.100 0.023 0.000 0.632 190 G HN 0.771 nan 8.290 nan 0.000 0.529 191 T N -1.812 112.750 114.554 0.012 0.000 2.942 191 T HA 0.730 5.067 4.350 -0.021 0.000 0.289 191 T C 0.757 175.405 174.700 -0.087 0.000 1.044 191 T CA -0.676 61.396 62.100 -0.048 0.000 1.023 191 T CB 1.889 70.735 68.868 -0.037 0.000 1.123 191 T HN 0.434 nan 8.240 nan 0.000 0.512 192 L N 0.868 121.985 121.223 -0.177 0.000 2.848 192 L HA 0.326 4.653 4.340 -0.021 0.000 0.240 192 L C 0.269 176.977 176.870 -0.271 0.000 1.232 192 L CA -0.718 53.991 54.840 -0.219 0.000 1.031 192 L CB -0.350 41.501 42.059 -0.347 0.000 1.338 192 L HN 0.657 nan 8.230 nan 0.000 0.509 193 C N 0.965 120.050 119.300 -0.358 0.000 2.657 193 C HA 0.429 4.876 4.460 -0.021 0.000 0.404 193 C C 0.535 175.212 174.990 -0.522 0.000 1.291 193 C CA -0.367 58.283 59.018 -0.613 0.000 2.218 193 C CB 0.165 27.294 27.740 -1.017 0.000 2.687 193 C HN 0.264 nan 8.230 nan 0.000 0.634 194 I N 1.611 121.913 120.570 -0.446 0.000 2.569 194 I HA 0.259 4.416 4.170 -0.021 0.000 0.290 194 I C -1.207 174.704 176.117 -0.343 0.000 1.088 194 I CA -0.299 60.818 61.300 -0.304 0.000 1.047 194 I CB 1.752 39.508 38.000 -0.408 0.000 1.237 194 I HN 0.514 nan 8.210 nan 0.000 0.421 195 D N 6.037 126.397 120.400 -0.067 0.000 2.249 195 D HA 0.476 5.104 4.640 -0.021 0.000 0.246 195 D C -0.916 175.287 176.300 -0.161 0.000 1.114 195 D CA 0.324 54.371 54.000 0.079 0.000 0.854 195 D CB 1.143 42.005 40.800 0.102 0.000 1.132 195 D HN 0.111 nan 8.370 nan 0.000 0.461 196 F N 0.733 120.812 119.950 0.216 0.000 2.508 196 F HA 0.400 4.914 4.527 -0.021 0.000 0.325 196 F C 0.453 176.446 175.800 0.321 0.000 1.090 196 F CA -1.216 56.921 58.000 0.229 0.000 0.945 196 F CB 1.683 40.833 39.000 0.251 0.000 1.156 196 F HN 0.051 nan 8.300 nan 0.000 0.463 197 V N 0.078 120.236 119.914 0.405 0.000 2.769 197 V HA 0.996 5.103 4.120 -0.021 0.000 0.312 197 V C 0.096 176.310 176.094 0.200 0.000 1.058 197 V CA -0.533 61.953 62.300 0.310 0.000 0.952 197 V CB 1.168 33.106 31.823 0.192 0.000 1.019 197 V HN 0.853 nan 8.190 nan 0.000 0.445 198 G N 1.403 110.274 108.800 0.119 0.000 2.525 198 G HA2 0.355 4.302 3.960 -0.021 0.000 0.287 198 G HA3 0.355 4.302 3.960 -0.021 0.000 0.287 198 G C 0.252 174.920 174.900 -0.387 0.000 1.350 198 G CA -0.517 44.426 45.100 -0.261 0.000 1.039 198 G HN 0.878 nan 8.290 nan 0.000 0.513 199 K N -1.246 118.658 120.400 -0.825 0.000 2.217 199 K HA 0.071 4.378 4.320 -0.021 0.000 0.202 199 K C 1.082 177.647 176.600 -0.058 0.000 1.051 199 K CA 1.385 57.472 56.287 -0.332 0.000 0.952 199 K CB 0.051 32.391 32.500 -0.267 0.000 0.736 199 K HN 0.628 nan 8.250 nan 0.000 0.453 200 T N -2.960 111.631 114.554 0.061 0.000 2.778 200 T HA 0.283 4.620 4.350 -0.021 0.000 0.293 200 T C -0.666 174.144 174.700 0.184 0.000 1.144 200 T CA -1.123 61.063 62.100 0.143 0.000 1.010 200 T CB 1.654 70.636 68.868 0.191 0.000 1.325 200 T HN -0.103 nan 8.240 nan 0.000 0.515 201 E N 1.396 121.686 120.200 0.149 0.000 2.418 201 E HA 0.187 4.525 4.350 -0.021 0.000 0.261 201 E C -0.345 176.363 176.600 0.180 0.000 1.070 201 E CA -0.464 56.029 56.400 0.154 0.000 0.931 201 E CB 0.250 30.012 29.700 0.104 0.000 0.954 201 E HN 0.514 nan 8.360 nan 0.000 0.439 202 K N 1.322 121.832 120.400 0.183 0.000 3.689 202 K HA -0.261 4.047 4.320 -0.021 0.000 0.276 202 K C -1.235 175.518 176.600 0.255 0.000 0.932 202 K CA 0.804 57.194 56.287 0.173 0.000 0.758 202 K CB -1.787 30.736 32.500 0.039 0.000 1.500 202 K HN 0.508 nan 8.250 nan 0.000 0.448 203 Y N 1.934 122.322 120.300 0.146 0.000 2.330 203 Y HA 0.313 4.850 4.550 -0.021 0.000 0.336 203 Y C -2.024 173.816 175.900 -0.100 0.000 1.036 203 Y CA -2.151 55.996 58.100 0.079 0.000 1.125 203 Y CB 1.319 39.841 38.460 0.103 0.000 1.194 203 Y HN 0.110 nan 8.280 nan 0.000 0.469 204 P HA 0.139 nan 4.420 nan 0.000 0.275 204 P C -1.824 174.960 177.300 -0.859 0.000 1.228 204 P CA 0.311 62.763 63.100 -1.081 0.000 0.786 204 P CB 0.966 32.095 31.700 -0.950 0.000 0.927 205 Y N -0.141 119.500 120.300 -1.097 0.000 2.609 205 Y HA 0.742 5.279 4.550 -0.021 0.000 0.342 205 Y C -1.216 173.974 175.900 -1.184 0.000 1.058 205 Y CA -1.441 56.042 58.100 -1.027 0.000 1.055 205 Y CB 1.038 38.783 38.460 -1.191 0.000 1.292 205 Y HN 0.231 nan 8.280 nan 0.000 0.476 206 Y N 0.444 120.529 120.300 -0.358 0.000 2.602 206 Y HA 0.728 5.266 4.550 -0.021 0.000 0.342 206 Y C 0.060 175.772 175.900 -0.313 0.000 1.029 206 Y CA -1.454 56.459 58.100 -0.313 0.000 1.080 206 Y CB 1.996 40.309 38.460 -0.244 0.000 1.284 206 Y HN 0.966 nan 8.280 nan 0.000 0.485 207 A N 3.246 126.012 122.820 -0.090 0.000 2.548 207 A HA 0.173 4.480 4.320 -0.021 0.000 0.247 207 A C -1.767 175.765 177.584 -0.087 0.000 1.067 207 A CA -0.877 51.086 52.037 -0.122 0.000 0.757 207 A CB -0.287 18.671 19.000 -0.071 0.000 0.996 207 A HN 0.585 nan 8.150 nan 0.000 0.504 208 P HA 0.053 nan 4.420 nan 0.000 0.236 208 P C 0.174 177.523 177.300 0.081 0.000 1.177 208 P CA 1.058 64.118 63.100 -0.066 0.000 0.773 208 P CB -0.628 30.988 31.700 -0.141 0.000 0.878 209 C N -4.033 115.340 119.300 0.120 0.000 3.165 209 C HA 0.372 4.820 4.460 -0.021 0.000 0.345 209 C C -1.423 173.679 174.990 0.186 0.000 1.367 209 C CA -1.258 57.856 59.018 0.160 0.000 1.205 209 C CB 0.276 28.137 27.740 0.201 0.000 1.447 209 C HN -0.118 nan 8.230 nan 0.000 0.451 210 D N 1.589 122.085 120.400 0.161 0.000 2.417 210 D HA 0.481 5.108 4.640 -0.021 0.000 0.250 210 D C 0.537 176.970 176.300 0.222 0.000 1.166 210 D CA 0.649 54.740 54.000 0.152 0.000 0.881 210 D CB 0.677 41.546 40.800 0.115 0.000 1.164 210 D HN 1.106 nan 8.370 nan 0.000 0.467 211 C N 0.036 119.473 119.300 0.228 0.000 3.323 211 C HA 0.904 5.351 4.460 -0.021 0.000 0.324 211 C C -0.368 174.797 174.990 0.292 0.000 1.428 211 C CA -0.913 58.280 59.018 0.293 0.000 1.368 211 C CB 1.489 29.491 27.740 0.437 0.000 1.731 211 C HN 0.652 nan 8.230 nan 0.000 0.455 212 T N -1.830 112.898 114.554 0.289 0.000 2.912 212 T HA 0.561 4.899 4.350 -0.021 0.000 0.299 212 T C -0.608 174.078 174.700 -0.024 0.000 1.052 212 T CA -0.346 61.857 62.100 0.172 0.000 0.996 212 T CB 0.997 69.889 68.868 0.040 0.000 1.070 212 T HN 1.629 nan 8.240 nan 0.000 0.465 213 C N 4.210 123.256 119.300 -0.425 0.000 2.482 213 C HA 0.604 5.051 4.460 -0.021 0.000 0.378 213 C C 1.777 176.477 174.990 -0.482 0.000 1.284 213 C CA 0.270 58.709 59.018 -0.965 0.000 1.826 213 C CB -1.172 25.833 27.740 -1.225 0.000 2.473 213 C HN 0.957 nan 8.230 nan 0.000 0.562 214 V N 4.043 123.706 119.914 -0.418 0.000 3.635 214 V HA 0.475 4.582 4.120 -0.021 0.000 0.266 214 V C 0.302 176.357 176.094 -0.066 0.000 1.316 214 V CA -0.074 62.110 62.300 -0.193 0.000 1.060 214 V CB -0.141 31.608 31.823 -0.124 0.000 0.820 214 V HN 0.880 nan 8.190 nan 0.000 0.447 215 W N 0.975 121.985 121.300 -0.482 0.000 3.213 215 W HA 0.646 5.294 4.660 -0.021 0.000 0.318 215 W C -1.463 174.850 176.519 -0.342 0.000 1.248 215 W CA -0.688 56.418 57.345 -0.399 0.000 1.187 215 W CB 2.343 31.438 29.460 -0.608 0.000 1.403 215 W HN 0.073 nan 8.180 nan 0.000 0.556 216 R N 2.192 122.314 120.500 -0.630 0.000 2.502 216 R HA 0.560 4.887 4.340 -0.021 0.000 0.300 216 R C -0.607 175.341 176.300 -0.586 0.000 0.984 216 R CA -0.398 55.411 56.100 -0.485 0.000 0.882 216 R CB 1.433 31.493 30.300 -0.401 0.000 1.180 216 R HN 0.549 nan 8.270 nan 0.000 0.444 217 G N 2.839 111.159 108.800 -0.801 0.000 2.522 217 G HA2 0.143 4.090 3.960 -0.021 0.000 0.318 217 G HA3 0.143 4.090 3.960 -0.021 0.000 0.318 217 G C -0.070 174.556 174.900 -0.457 0.000 1.192 217 G CA -0.515 44.127 45.100 -0.765 0.000 0.988 217 G HN 0.754 nan 8.290 nan 0.000 0.480 218 D N 2.694 122.943 120.400 -0.253 0.000 2.149 218 D HA -0.114 4.513 4.640 -0.021 0.000 0.201 218 D C 2.610 178.856 176.300 -0.090 0.000 0.972 218 D CA 1.228 55.138 54.000 -0.150 0.000 0.835 218 D CB 0.266 40.993 40.800 -0.121 0.000 0.966 218 D HN 0.464 nan 8.370 nan 0.000 0.476 219 A N 0.939 123.716 122.820 -0.072 0.000 1.865 219 A HA -0.143 4.165 4.320 -0.021 0.000 0.217 219 A C 2.287 179.866 177.584 -0.008 0.000 1.191 219 A CA 1.785 53.806 52.037 -0.026 0.000 0.623 219 A CB -0.356 18.639 19.000 -0.009 0.000 0.826 219 A HN 0.165 nan 8.150 nan 0.000 0.444 220 S N -1.437 114.265 115.700 0.003 0.000 2.556 220 S HA 0.470 4.928 4.470 -0.021 0.000 0.216 220 S C 0.783 175.438 174.600 0.092 0.000 0.970 220 S CA 0.611 58.842 58.200 0.051 0.000 0.912 220 S CB 0.183 63.432 63.200 0.083 0.000 0.790 220 S HN 1.725 nan 8.310 nan 0.000 0.504 221 A N 1.181 124.019 122.820 0.030 0.000 2.667 221 A HA -0.197 4.111 4.320 -0.021 0.000 0.298 221 A C -0.029 177.655 177.584 0.167 0.000 1.483 221 A CA 0.984 53.055 52.037 0.056 0.000 0.738 221 A CB -2.508 16.546 19.000 0.090 0.000 1.067 221 A HN 0.870 nan 8.150 nan 0.000 0.451 222 Y N -1.842 118.538 120.300 0.133 0.000 2.499 222 Y HA 0.848 5.386 4.550 -0.021 0.000 0.347 222 Y C -0.518 175.527 175.900 0.242 0.000 0.987 222 Y CA -2.245 56.008 58.100 0.256 0.000 1.044 222 Y CB 1.107 39.799 38.460 0.386 0.000 1.245 222 Y HN 0.159 nan 8.280 nan 0.000 0.461 223 L N 3.661 125.144 121.223 0.434 0.000 2.334 223 L HA 0.823 5.150 4.340 -0.021 0.000 0.276 223 L C -0.145 176.919 176.870 0.324 0.000 1.014 223 L CA -1.118 53.866 54.840 0.240 0.000 0.815 223 L CB 1.399 43.602 42.059 0.239 0.000 1.268 223 L HN 1.010 nan 8.230 nan 0.000 0.428 224 A N 2.606 125.414 122.820 -0.021 0.000 2.337 224 A HA 0.798 5.105 4.320 -0.021 0.000 0.329 224 A C -1.726 175.547 177.584 -0.518 0.000 1.146 224 A CA -0.382 51.585 52.037 -0.117 0.000 0.800 224 A CB 0.807 19.599 19.000 -0.347 0.000 1.220 224 A HN 0.668 nan 8.150 nan 0.000 0.472 225 W N -0.075 120.941 121.300 -0.473 0.000 2.936 225 W HA 0.631 5.278 4.660 -0.021 0.000 0.338 225 W C -0.371 175.618 176.519 -0.883 0.000 1.121 225 W CA -0.169 56.748 57.345 -0.714 0.000 1.209 225 W CB 2.493 31.334 29.460 -1.033 0.000 1.420 225 W HN 0.577 nan 8.180 nan 0.000 0.516 226 T N 1.420 115.791 114.554 -0.304 0.000 2.881 226 T HA 0.355 4.693 4.350 -0.021 0.000 0.290 226 T C -0.181 174.535 174.700 0.027 0.000 1.000 226 T CA -0.794 61.215 62.100 -0.152 0.000 0.978 226 T CB 1.220 70.062 68.868 -0.043 0.000 0.997 226 T HN 0.403 nan 8.240 nan 0.000 0.443 227 S N 2.284 118.121 115.700 0.229 0.000 2.560 227 S HA 0.070 4.528 4.470 -0.021 0.000 0.284 227 S C 0.643 175.437 174.600 0.323 0.000 1.327 227 S CA -0.294 58.125 58.200 0.365 0.000 1.055 227 S CB 0.556 64.013 63.200 0.429 0.000 0.868 227 S HN 0.578 nan 8.310 nan 0.000 0.506 228 D N 1.598 122.154 120.400 0.259 0.000 2.144 228 D HA 0.060 4.687 4.640 -0.021 0.000 0.200 228 D C 0.653 177.144 176.300 0.318 0.000 0.978 228 D CA 1.389 55.526 54.000 0.230 0.000 0.833 228 D CB 0.109 41.002 40.800 0.155 0.000 0.961 228 D HN 0.454 nan 8.370 nan 0.000 0.470 229 K N 0.601 121.128 120.400 0.212 0.000 2.331 229 K HA 0.255 4.563 4.320 -0.021 0.000 0.238 229 K C 0.003 176.341 176.600 -0.437 0.000 1.058 229 K CA -0.600 55.684 56.287 -0.005 0.000 0.871 229 K CB 1.108 33.599 32.500 -0.016 0.000 1.292 229 K HN 0.029 nan 8.250 nan 0.000 0.470 230 E N 0.893 120.619 120.200 -0.791 0.000 2.373 230 E HA 0.247 4.585 4.350 -0.021 0.000 0.267 230 E C -0.285 176.140 176.600 -0.291 0.000 1.032 230 E CA -0.422 55.560 56.400 -0.697 0.000 0.889 230 E CB 0.632 29.989 29.700 -0.572 0.000 0.984 230 E HN 0.044 nan 8.360 nan 0.000 0.425 231 V N 2.463 122.252 119.914 -0.207 0.000 3.019 231 V HA 0.230 4.338 4.120 -0.021 0.000 0.317 231 V C -0.137 175.816 176.094 -0.234 0.000 1.094 231 V CA -1.130 61.083 62.300 -0.145 0.000 1.000 231 V CB 1.822 33.617 31.823 -0.046 0.000 1.060 231 V HN 0.736 nan 8.190 nan 0.000 0.443 232 M N 2.631 122.041 119.600 -0.317 0.000 2.120 232 M HA 0.398 4.866 4.480 -0.021 0.000 0.354 232 M C -0.548 175.562 176.300 -0.316 0.000 1.287 232 M CA 0.252 55.256 55.300 -0.494 0.000 1.103 232 M CB 0.125 32.078 32.600 -1.079 0.000 1.623 232 M HN 0.706 nan 8.290 nan 0.000 0.471 233 C N 3.762 122.898 119.300 -0.273 0.000 2.382 233 C HA 0.650 5.098 4.460 -0.021 0.000 0.363 233 C C 1.927 176.838 174.990 -0.133 0.000 1.213 233 C CA -0.046 58.850 59.018 -0.204 0.000 2.363 233 C CB 0.687 28.300 27.740 -0.212 0.000 2.397 233 C HN 1.023 nan 8.230 nan 0.000 0.573 234 A N 1.407 124.190 122.820 -0.061 0.000 2.032 234 A HA -0.180 4.127 4.320 -0.021 0.000 0.221 234 A C 1.615 179.198 177.584 -0.001 0.000 1.165 234 A CA 2.320 54.368 52.037 0.019 0.000 0.645 234 A CB -0.470 18.590 19.000 0.099 0.000 0.807 234 A HN 0.975 nan 8.150 nan 0.000 0.453 235 D N -2.404 117.968 120.400 -0.047 0.000 2.328 235 D HA 0.293 4.921 4.640 -0.021 0.000 0.221 235 D C 1.118 177.384 176.300 -0.056 0.000 1.072 235 D CA 0.787 54.763 54.000 -0.041 0.000 0.850 235 D CB -0.625 40.143 40.800 -0.054 0.000 0.922 235 D HN 0.747 nan 8.370 nan 0.000 0.516 236 G N -0.346 108.403 108.800 -0.084 0.000 2.179 236 G HA2 -0.283 3.664 3.960 -0.021 0.000 0.260 236 G HA3 -0.283 3.664 3.960 -0.021 0.000 0.260 236 G C 0.316 175.126 174.900 -0.149 0.000 0.977 236 G CA 0.277 45.312 45.100 -0.109 0.000 0.641 236 G HN 0.431 nan 8.290 nan 0.000 0.533 237 S N -0.430 115.183 115.700 -0.145 0.000 2.564 237 S HA 0.516 4.974 4.470 -0.021 0.000 0.278 237 S C 0.382 174.864 174.600 -0.197 0.000 1.333 237 S CA -0.207 57.904 58.200 -0.147 0.000 1.048 237 S CB 2.230 65.354 63.200 -0.126 0.000 0.900 237 S HN 0.660 nan 8.310 nan 0.000 0.505 238 V N 5.169 124.976 119.914 -0.178 0.000 2.384 238 V HA 0.692 4.800 4.120 -0.021 0.000 0.287 238 V C 0.158 176.164 176.094 -0.148 0.000 1.020 238 V CA -0.551 61.631 62.300 -0.197 0.000 0.850 238 V CB 0.803 32.505 31.823 -0.201 0.000 0.987 238 V HN 0.955 nan 8.190 nan 0.000 0.436 239 R N 3.637 124.043 120.500 -0.157 0.000 2.709 239 R HA 0.365 4.692 4.340 -0.021 0.000 0.270 239 R C -1.927 174.311 176.300 -0.103 0.000 1.038 239 R CA -0.875 55.166 56.100 -0.097 0.000 0.872 239 R CB 1.022 31.288 30.300 -0.058 0.000 1.259 239 R HN 0.424 nan 8.270 nan 0.000 0.473 240 Y N 1.632 121.928 120.300 -0.007 0.000 2.397 240 Y HA 0.371 4.908 4.550 -0.021 0.000 0.335 240 Y C 0.946 176.874 175.900 0.047 0.000 1.213 240 Y CA 0.112 58.231 58.100 0.032 0.000 1.391 240 Y CB 0.910 39.387 38.460 0.028 0.000 1.293 240 Y HN 0.474 nan 8.280 nan 0.000 0.557 241 I N -0.655 120.103 120.570 0.313 0.000 2.934 241 I HA 0.808 4.966 4.170 -0.021 0.000 0.306 241 I C -1.029 175.305 176.117 0.362 0.000 1.110 241 I CA -0.936 60.539 61.300 0.293 0.000 1.019 241 I CB 2.624 40.793 38.000 0.281 0.000 1.227 241 I HN 0.499 nan 8.210 nan 0.000 0.434 242 T N 0.527 115.271 114.554 0.316 0.000 2.921 242 T HA 0.716 5.054 4.350 -0.021 0.000 0.297 242 T C -1.228 173.685 174.700 0.354 0.000 1.013 242 T CA -0.522 61.695 62.100 0.195 0.000 0.990 242 T CB 1.168 70.093 68.868 0.094 0.000 1.023 242 T HN 0.974 nan 8.240 nan 0.000 0.447 243 W N 1.183 122.657 121.300 0.290 0.000 3.047 243 W HA 0.848 5.496 4.660 -0.021 0.000 0.341 243 W C -2.119 174.638 176.519 0.397 0.000 1.225 243 W CA -1.490 56.017 57.345 0.269 0.000 1.150 243 W CB 1.021 30.691 29.460 0.350 0.000 1.470 243 W HN 0.624 nan 8.180 nan 0.000 0.578 244 V N 2.688 122.977 119.914 0.625 0.000 2.656 244 V HA 0.510 4.617 4.120 -0.021 0.000 0.307 244 V C -1.388 175.269 176.094 0.937 0.000 1.051 244 V CA -0.881 61.816 62.300 0.662 0.000 0.893 244 V CB 1.696 33.764 31.823 0.409 0.000 0.999 244 V HN 0.615 nan 8.190 nan 0.000 0.426 245 N N 4.764 124.049 118.700 0.975 0.000 2.424 245 N HA 0.501 5.228 4.740 -0.021 0.000 0.271 245 N C -0.770 175.202 175.510 0.770 0.000 0.985 245 N CA -0.126 53.500 53.050 0.960 0.000 0.921 245 N CB 1.970 40.985 38.487 0.880 0.000 1.149 245 N HN 0.604 nan 8.380 nan 0.000 0.492 246 V N 3.107 123.435 119.914 0.691 0.000 2.715 246 V HA 0.513 4.620 4.120 -0.021 0.000 0.310 246 V C 0.132 176.384 176.094 0.262 0.000 1.054 246 V CA -0.022 62.497 62.300 0.364 0.000 0.928 246 V CB 0.950 32.861 31.823 0.146 0.000 1.007 246 V HN 0.932 nan 8.190 nan 0.000 0.437 247 H N 0.722 119.980 119.070 0.312 0.000 3.817 247 H HA -0.109 4.435 4.556 -0.021 0.000 0.148 247 H C 0.657 176.089 175.328 0.173 0.000 0.766 247 H CA 0.903 57.057 56.048 0.177 0.000 1.241 247 H CB -1.221 28.552 29.762 0.017 0.000 0.797 247 H HN 0.910 nan 8.280 nan 0.000 0.513 248 E N 1.507 121.888 120.200 0.301 0.000 2.398 248 E HA 0.320 4.657 4.350 -0.021 0.000 0.263 248 E C -0.178 176.496 176.600 0.123 0.000 1.046 248 E CA 0.394 56.915 56.400 0.203 0.000 0.908 248 E CB 0.730 30.535 29.700 0.175 0.000 0.963 248 E HN 0.184 nan 8.360 nan 0.000 0.431 249 S N 3.958 119.697 115.700 0.066 0.000 2.649 249 S HA 0.423 4.881 4.470 -0.021 0.000 0.274 249 S C -2.682 171.901 174.600 -0.028 0.000 1.176 249 S CA -1.345 56.869 58.200 0.024 0.000 0.988 249 S CB 1.132 64.358 63.200 0.043 0.000 1.071 249 S HN 0.351 nan 8.310 nan 0.000 0.478 250 P HA 0.389 nan 4.420 nan 0.000 0.276 250 P C -0.736 176.529 177.300 -0.058 0.000 1.261 250 P CA -0.703 62.367 63.100 -0.050 0.000 0.800 250 P CB 0.408 32.067 31.700 -0.068 0.000 1.066 251 L N 2.639 123.833 121.223 -0.048 0.000 2.455 251 L HA 0.096 4.423 4.340 -0.021 0.000 0.272 251 L C -0.824 175.972 176.870 -0.122 0.000 1.174 251 L CA -1.075 53.739 54.840 -0.043 0.000 0.869 251 L CB 0.233 42.273 42.059 -0.030 0.000 1.130 251 L HN 0.412 nan 8.230 nan 0.000 0.474 252 P HA -0.027 nan 4.420 nan 0.000 0.218 252 P C -0.041 176.879 177.300 -0.633 0.000 1.152 252 P CA 1.219 63.987 63.100 -0.554 0.000 0.826 252 P CB 0.308 31.477 31.700 -0.884 0.000 0.790 253 F N -1.237 118.741 119.950 0.046 0.000 2.691 253 F HA 0.469 4.983 4.527 -0.021 0.000 0.334 253 F C 0.337 176.090 175.800 -0.078 0.000 1.107 253 F CA -1.198 56.811 58.000 0.015 0.000 0.991 253 F CB 1.104 40.163 39.000 0.098 0.000 1.400 253 F HN -0.371 nan 8.300 nan 0.000 0.503 254 D N 0.148 120.624 120.400 0.127 0.000 2.350 254 D HA 0.368 4.996 4.640 -0.021 0.000 0.238 254 D C -0.814 175.399 176.300 -0.144 0.000 0.989 254 D CA -0.325 53.645 54.000 -0.050 0.000 0.921 254 D CB 2.759 43.530 40.800 -0.048 0.000 1.297 254 D HN 0.084 nan 8.370 nan 0.000 0.490 255 V N 1.361 121.142 119.914 -0.221 0.000 2.678 255 V HA 0.221 4.328 4.120 -0.021 0.000 0.304 255 V C 1.629 177.615 176.094 -0.180 0.000 1.086 255 V CA 1.951 64.100 62.300 -0.252 0.000 1.246 255 V CB 0.331 31.989 31.823 -0.275 0.000 0.861 255 V HN 1.003 nan 8.190 nan 0.000 0.491 256 G N 3.704 112.393 108.800 -0.185 0.000 2.254 256 G HA2 -0.242 3.705 3.960 -0.021 0.000 0.225 256 G HA3 -0.242 3.705 3.960 -0.021 0.000 0.225 256 G C 0.310 175.146 174.900 -0.107 0.000 1.003 256 G CA 0.181 45.209 45.100 -0.120 0.000 0.622 256 G HN 0.919 nan 8.290 nan 0.000 0.507 257 K N 1.940 122.255 120.400 -0.142 0.000 2.511 257 K HA 0.360 4.668 4.320 -0.021 0.000 0.280 257 K C 0.202 176.770 176.600 -0.054 0.000 1.008 257 K CA 0.611 56.827 56.287 -0.119 0.000 1.050 257 K CB 0.188 32.583 32.500 -0.174 0.000 0.889 257 K HN 0.356 nan 8.250 nan 0.000 0.484 258 K N 4.754 125.136 120.400 -0.029 0.000 2.244 258 K HA 0.399 4.707 4.320 -0.021 0.000 0.260 258 K C -0.733 175.869 176.600 0.002 0.000 0.951 258 K CA -0.657 55.650 56.287 0.032 0.000 0.826 258 K CB 1.168 33.681 32.500 0.021 0.000 1.108 258 K HN 0.454 nan 8.250 nan 0.000 0.433 259 L N 2.938 124.191 121.223 0.050 0.000 2.362 259 L HA 0.453 4.780 4.340 -0.021 0.000 0.271 259 L C -0.344 176.540 176.870 0.023 0.000 1.002 259 L CA -1.050 53.773 54.840 -0.027 0.000 0.818 259 L CB 1.921 43.894 42.059 -0.144 0.000 1.298 259 L HN 0.428 nan 8.230 nan 0.000 0.420 260 K N 1.564 121.972 120.400 0.014 0.000 2.118 260 K HA 0.256 4.564 4.320 -0.021 0.000 0.264 260 K C -0.293 176.325 176.600 0.031 0.000 1.000 260 K CA -0.724 55.583 56.287 0.034 0.000 0.929 260 K CB 0.973 33.489 32.500 0.028 0.000 1.021 260 K HN 0.326 nan 8.250 nan 0.000 0.463 261 K N 0.812 121.240 120.400 0.048 0.000 2.511 261 K HA -0.169 4.139 4.320 -0.021 0.000 0.277 261 K C 0.646 177.255 176.600 0.015 0.000 1.025 261 K CA 1.451 57.763 56.287 0.042 0.000 1.112 261 K CB -0.263 32.270 32.500 0.055 0.000 0.859 261 K HN 0.809 nan 8.250 nan 0.000 0.485 262 G N 3.184 111.988 108.800 0.006 0.000 2.217 262 G HA2 -0.216 3.732 3.960 -0.021 0.000 0.246 262 G HA3 -0.216 3.732 3.960 -0.021 0.000 0.246 262 G C -0.286 174.643 174.900 0.047 0.000 0.990 262 G CA 0.184 45.272 45.100 -0.021 0.000 0.627 262 G HN 0.728 nan 8.290 nan 0.000 0.522 263 D N 0.442 120.877 120.400 0.057 0.000 2.399 263 D HA 0.353 4.980 4.640 -0.021 0.000 0.241 263 D C 0.966 177.356 176.300 0.150 0.000 1.133 263 D CA -0.426 53.627 54.000 0.088 0.000 0.890 263 D CB 1.085 41.895 40.800 0.015 0.000 1.201 263 D HN 0.298 nan 8.370 nan 0.000 0.432 264 L N 2.261 123.576 121.223 0.152 0.000 2.601 264 L HA -0.080 4.247 4.340 -0.021 0.000 0.277 264 L C 1.009 177.790 176.870 -0.148 0.000 1.219 264 L CA 0.741 55.466 54.840 -0.191 0.000 0.915 264 L CB 0.259 42.222 42.059 -0.160 0.000 1.160 264 L HN 0.516 nan 8.230 nan 0.000 0.494 265 M N 3.285 122.641 119.600 -0.406 0.000 2.538 265 M HA 0.444 4.912 4.480 -0.021 0.000 0.259 265 M C 0.511 176.658 176.300 -0.257 0.000 1.217 265 M CA 0.717 55.866 55.300 -0.251 0.000 1.131 265 M CB 0.548 32.921 32.600 -0.379 0.000 1.382 265 M HN 0.693 nan 8.290 nan 0.000 0.520 266 G N -1.000 107.252 108.800 -0.913 0.000 2.342 266 G HA2 0.404 4.351 3.960 -0.021 0.000 0.297 266 G HA3 0.404 4.351 3.960 -0.021 0.000 0.297 266 G C -2.098 171.811 174.900 -1.652 0.000 1.313 266 G CA -0.829 43.672 45.100 -0.998 0.000 0.830 266 G HN 0.397 nan 8.290 nan 0.000 0.506 267 H N -0.585 117.963 119.070 -0.869 0.000 2.821 267 H HA 0.671 5.214 4.556 -0.021 0.000 0.373 267 H C 0.757 176.090 175.328 0.007 0.000 1.165 267 H CA 0.166 55.925 56.048 -0.481 0.000 1.154 267 H CB 1.772 31.372 29.762 -0.269 0.000 1.765 267 H HN 0.778 nan 8.280 nan 0.000 0.549 268 T N -0.264 114.487 114.554 0.328 0.000 2.791 268 T HA 0.476 4.814 4.350 -0.021 0.000 0.323 268 T C 0.806 175.674 174.700 0.281 0.000 1.082 268 T CA 0.260 62.603 62.100 0.407 0.000 1.084 268 T CB 0.586 69.702 68.868 0.414 0.000 0.992 268 T HN 0.848 nan 8.240 nan 0.000 0.547 269 G N -0.050 108.898 108.800 0.247 0.000 2.428 269 G HA2 0.453 4.401 3.960 -0.021 0.000 0.305 269 G HA3 0.453 4.401 3.960 -0.021 0.000 0.305 269 G C -0.248 174.720 174.900 0.113 0.000 1.260 269 G CA -0.386 44.814 45.100 0.166 0.000 0.853 269 G HN 1.277 nan 8.290 nan 0.000 0.480 270 I N -1.182 119.449 120.570 0.103 0.000 3.833 270 I HA 0.508 4.666 4.170 -0.021 0.000 0.328 270 I C 0.835 177.027 176.117 0.124 0.000 1.554 270 I CA -0.271 61.076 61.300 0.078 0.000 1.116 270 I CB 0.432 38.472 38.000 0.068 0.000 1.182 270 I HN 0.573 nan 8.210 nan 0.000 0.459 277 D N 1.331 121.836 120.400 0.175 0.000 2.434 277 D HA 0.296 4.923 4.640 -0.021 0.000 0.252 277 D C 0.225 176.722 176.300 0.329 0.000 1.185 277 D CA 0.714 54.832 54.000 0.196 0.000 0.886 277 D CB 0.351 41.247 40.800 0.159 0.000 1.148 277 D HN 0.659 nan 8.370 nan 0.000 0.483 278 H N 1.115 120.309 119.070 0.206 0.000 2.863 278 H HA 0.278 4.821 4.556 -0.021 0.000 0.274 278 H C -1.938 173.702 175.328 0.520 0.000 1.457 278 H CA -1.031 55.208 56.048 0.318 0.000 1.151 278 H CB 0.124 30.032 29.762 0.243 0.000 1.844 278 H HN 0.425 nan 8.280 nan 0.000 0.562 279 W N 2.699 124.263 121.300 0.439 0.000 2.499 279 W HA 0.416 5.063 4.660 -0.021 0.000 0.320 279 W C -1.349 175.539 176.519 0.615 0.000 1.010 279 W CA -0.943 56.640 57.345 0.397 0.000 1.267 279 W CB 0.359 29.923 29.460 0.174 0.000 1.316 279 W HN 0.801 nan 8.180 nan 0.000 0.431 280 H N 6.059 125.465 119.070 0.561 0.000 2.620 280 H HA 0.420 4.963 4.556 -0.021 0.000 0.313 280 H C -1.410 174.035 175.328 0.196 0.000 1.075 280 H CA -0.100 56.185 56.048 0.395 0.000 1.397 280 H CB 0.648 30.747 29.762 0.561 0.000 1.446 280 H HN 0.470 nan 8.280 nan 0.000 0.493 281 F N 4.857 124.549 119.950 -0.430 0.000 2.551 281 F HA 0.369 4.884 4.527 -0.021 0.000 0.316 281 F C -1.256 174.400 175.800 -0.240 0.000 1.089 281 F CA -1.058 56.754 58.000 -0.314 0.000 0.915 281 F CB 1.581 40.125 39.000 -0.760 0.000 1.186 281 F HN 0.647 nan 8.300 nan 0.000 0.456 282 N N 3.973 122.498 118.700 -0.292 0.000 2.452 282 N HA 0.399 5.127 4.740 -0.021 0.000 0.277 282 N C -2.326 173.023 175.510 -0.268 0.000 1.078 282 N CA -0.390 52.455 53.050 -0.341 0.000 0.947 282 N CB 2.260 40.612 38.487 -0.226 0.000 1.655 282 N HN 0.543 nan 8.380 nan 0.000 0.490 283 V N 4.713 124.461 119.914 -0.276 0.000 2.735 283 V HA 0.780 4.887 4.120 -0.021 0.000 0.310 283 V C -0.506 175.522 176.094 -0.109 0.000 1.061 283 V CA -0.671 61.586 62.300 -0.071 0.000 0.913 283 V CB 1.352 33.165 31.823 -0.016 0.000 1.005 283 V HN 0.658 nan 8.190 nan 0.000 0.428 284 I N 1.674 122.221 120.570 -0.038 0.000 2.957 284 I HA 0.694 4.852 4.170 -0.021 0.000 0.310 284 I C -0.645 175.450 176.117 -0.037 0.000 1.063 284 I CA -0.821 60.428 61.300 -0.086 0.000 1.033 284 I CB 1.992 39.922 38.000 -0.116 0.000 1.230 284 I HN 0.502 nan 8.210 nan 0.000 0.447 285 D N 2.132 122.493 120.400 -0.066 0.000 2.382 285 D HA 0.561 5.188 4.640 -0.021 0.000 0.245 285 D C 0.353 176.651 176.300 -0.004 0.000 1.120 285 D CA 1.700 55.680 54.000 -0.034 0.000 0.890 285 D CB 1.135 41.900 40.800 -0.059 0.000 1.201 285 D HN 1.116 nan 8.370 nan 0.000 0.433 286 G N 2.723 111.554 108.800 0.051 0.000 2.655 286 G HA2 -0.142 3.806 3.960 -0.021 0.000 0.680 286 G HA3 -0.142 3.806 3.960 -0.021 0.000 0.680 286 G C -0.017 174.909 174.900 0.045 0.000 1.302 286 G CA -0.038 45.095 45.100 0.055 0.000 0.872 286 G HN 0.646 nan 8.290 nan 0.000 0.540 287 K N -0.494 119.855 120.400 -0.085 0.000 2.498 287 K HA 0.403 4.711 4.320 -0.021 0.000 0.207 287 K C -0.262 176.266 176.600 -0.120 0.000 1.033 287 K CA -0.117 56.060 56.287 -0.183 0.000 1.138 287 K CB 0.659 32.776 32.500 -0.638 0.000 0.860 287 K HN 0.324 nan 8.250 nan 0.000 0.490 288 E N 1.582 121.740 120.200 -0.069 0.000 2.182 288 E HA 0.086 4.424 4.350 -0.021 0.000 0.258 288 E C -1.716 174.868 176.600 -0.026 0.000 0.879 288 E CA -0.844 55.525 56.400 -0.051 0.000 0.754 288 E CB 1.275 30.928 29.700 -0.079 0.000 1.162 288 E HN 0.247 nan 8.360 nan 0.000 0.419 289 Y N 2.203 122.434 120.300 -0.116 0.000 2.335 289 Y HA 0.071 4.608 4.550 -0.021 0.000 0.331 289 Y C 0.554 176.339 175.900 -0.191 0.000 1.094 289 Y CA 0.495 58.507 58.100 -0.147 0.000 1.253 289 Y CB 0.720 39.109 38.460 -0.118 0.000 1.203 289 Y HN 0.391 nan 8.280 nan 0.000 0.508 290 Q N 5.108 124.386 119.800 -0.870 0.000 2.115 290 Q HA 0.279 4.606 4.340 -0.021 0.000 0.249 290 Q C 0.776 176.313 176.000 -0.770 0.000 0.830 290 Q CA 0.062 55.482 55.803 -0.638 0.000 1.104 290 Q CB 1.023 29.528 28.738 -0.388 0.000 1.207 290 Q HN 1.146 nan 8.270 nan 0.000 0.464 291 G N 1.089 109.069 108.800 -1.367 0.000 2.574 291 G HA2 -0.298 3.649 3.960 -0.021 0.000 0.282 291 G HA3 -0.298 3.649 3.960 -0.021 0.000 0.282 291 G C -0.707 173.898 174.900 -0.490 0.000 1.257 291 G CA 0.156 44.817 45.100 -0.732 0.000 0.956 291 G HN 0.316 nan 8.290 nan 0.000 0.560 292 W N -1.615 119.498 121.300 -0.311 0.000 2.894 292 W HA 0.754 5.401 4.660 -0.021 0.000 0.345 292 W C 0.567 176.994 176.519 -0.152 0.000 1.152 292 W CA 0.157 57.377 57.345 -0.209 0.000 1.089 292 W CB 1.717 31.085 29.460 -0.153 0.000 1.454 292 W HN 0.882 nan 8.180 nan 0.000 0.589 293 T N 0.211 114.857 114.554 0.154 0.000 2.769 293 T HA 0.502 4.840 4.350 -0.021 0.000 0.306 293 T C -1.756 173.006 174.700 0.104 0.000 1.400 293 T CA -0.888 61.256 62.100 0.073 0.000 1.007 293 T CB 1.208 70.068 68.868 -0.013 0.000 1.392 293 T HN 0.307 nan 8.240 nan 0.000 0.500 294 K N 2.045 122.480 120.400 0.059 0.000 2.397 294 K HA 0.519 4.827 4.320 -0.021 0.000 0.253 294 K C -0.697 175.919 176.600 0.026 0.000 0.932 294 K CA -0.807 55.513 56.287 0.054 0.000 0.795 294 K CB 1.789 34.314 32.500 0.042 0.000 1.159 294 K HN 0.623 nan 8.250 nan 0.000 0.424 295 K N 1.118 121.533 120.400 0.025 0.000 3.413 295 K HA 0.189 4.497 4.320 -0.021 0.000 0.180 295 K C -2.178 174.429 176.600 0.011 0.000 1.038 295 K CA -0.823 55.469 56.287 0.009 0.000 0.864 295 K CB 0.762 33.258 32.500 -0.006 0.000 0.739 295 K HN 0.224 nan 8.250 nan 0.000 0.477 296 P HA 0.068 nan 4.420 nan 0.000 0.240 296 P C -0.732 176.582 177.300 0.023 0.000 1.190 296 P CA 0.379 63.487 63.100 0.013 0.000 0.781 296 P CB 0.224 31.927 31.700 0.005 0.000 0.931 297 D N -0.100 120.325 120.400 0.042 0.000 2.277 297 D HA 0.229 4.857 4.640 -0.021 0.000 0.250 297 D C 0.053 176.419 176.300 0.110 0.000 1.032 297 D CA -0.321 53.721 54.000 0.070 0.000 0.947 297 D CB 0.907 41.764 40.800 0.095 0.000 1.159 297 D HN -0.146 nan 8.370 nan 0.000 0.460 298 S N 0.185 115.978 115.700 0.155 0.000 2.531 298 S HA 0.454 4.912 4.470 -0.021 0.000 0.279 298 S C 0.276 175.082 174.600 0.342 0.000 1.305 298 S CA -0.603 57.748 58.200 0.253 0.000 1.058 298 S CB -0.214 63.120 63.200 0.225 0.000 0.899 298 S HN 0.613 nan 8.310 nan 0.000 0.493 299 C N 1.937 121.407 119.300 0.284 0.000 3.320 299 C HA 0.610 5.058 4.460 -0.021 0.000 0.335 299 C C -0.664 174.101 174.990 -0.376 0.000 1.430 299 C CA -1.398 57.609 59.018 -0.018 0.000 1.271 299 C CB -0.360 27.336 27.740 -0.075 0.000 1.609 299 C HN 0.725 nan 8.230 nan 0.000 0.457 300 L N 2.232 123.018 121.223 -0.728 0.000 2.485 300 L HA 0.463 4.790 4.340 -0.021 0.000 0.275 300 L C 1.139 177.744 176.870 -0.441 0.000 1.207 300 L CA 0.432 54.793 54.840 -0.798 0.000 0.855 300 L CB 0.392 42.063 42.059 -0.646 0.000 1.114 300 L HN 1.008 nan 8.230 nan 0.000 0.485 301 A N 2.421 124.989 122.820 -0.420 0.000 2.332 301 A HA 0.713 5.020 4.320 -0.021 0.000 0.258 301 A C 0.562 177.977 177.584 -0.281 0.000 1.087 301 A CA 0.513 52.381 52.037 -0.282 0.000 0.802 301 A CB 0.598 19.447 19.000 -0.252 0.000 1.042 301 A HN 1.002 nan 8.150 nan 0.000 0.489 302 G N -0.523 108.153 108.800 -0.206 0.000 2.466 302 G HA2 0.300 4.247 3.960 -0.021 0.000 0.316 302 G HA3 0.300 4.247 3.960 -0.021 0.000 0.316 302 G C -0.102 174.703 174.900 -0.159 0.000 1.270 302 G CA -0.038 44.955 45.100 -0.177 0.000 0.982 302 G HN 2.038 nan 8.290 nan 0.000 0.506 303 T N -0.444 114.025 114.554 -0.140 0.000 2.794 303 T HA 0.591 4.928 4.350 -0.021 0.000 0.304 303 T C 0.190 174.789 174.700 -0.169 0.000 0.973 303 T CA -0.076 61.940 62.100 -0.141 0.000 0.972 303 T CB 1.100 69.898 68.868 -0.116 0.000 0.952 303 T HN 0.601 nan 8.240 nan 0.000 0.509 304 E N 2.755 122.834 120.200 -0.200 0.000 2.384 304 E HA 0.308 4.646 4.350 -0.021 0.000 0.266 304 E C -0.238 176.179 176.600 -0.305 0.000 1.012 304 E CA -0.212 56.039 56.400 -0.248 0.000 0.901 304 E CB 0.718 30.258 29.700 -0.268 0.000 0.967 304 E HN 0.604 nan 8.360 nan 0.000 0.435 305 L N 2.169 123.198 121.223 -0.324 0.000 2.333 305 L HA 0.355 4.682 4.340 -0.021 0.000 0.269 305 L C -0.271 176.303 176.870 -0.494 0.000 1.010 305 L CA -1.028 53.587 54.840 -0.376 0.000 0.818 305 L CB 1.304 43.204 42.059 -0.264 0.000 1.306 305 L HN 0.532 nan 8.230 nan 0.000 0.430 306 H N 1.306 120.094 119.070 -0.470 0.000 2.929 306 H HA 0.093 4.637 4.556 -0.021 0.000 0.317 306 H C 0.970 175.897 175.328 -0.669 0.000 1.031 306 H CA 0.064 55.635 56.048 -0.795 0.000 1.466 306 H CB 0.849 29.778 29.762 -1.389 0.000 1.482 306 H HN 0.481 nan 8.280 nan 0.000 0.561 307 I N 2.423 122.790 120.570 -0.339 0.000 2.248 307 I HA -0.378 3.779 4.170 -0.021 0.000 0.248 307 I C 1.553 177.774 176.117 0.173 0.000 1.107 307 I CA 1.468 62.835 61.300 0.110 0.000 1.373 307 I CB -0.242 38.008 38.000 0.417 0.000 1.055 307 I HN 0.753 nan 8.210 nan 0.000 0.418 308 Y N -1.084 119.097 120.300 -0.199 0.000 2.516 308 Y HA 0.010 4.548 4.550 -0.021 0.000 0.291 308 Y C 1.668 177.467 175.900 -0.169 0.000 1.131 308 Y CA 0.255 58.089 58.100 -0.443 0.000 1.281 308 Y CB -0.856 36.812 38.460 -1.321 0.000 1.013 308 Y HN 0.089 nan 8.280 nan 0.000 0.554 309 D N 0.177 120.413 120.400 -0.274 0.000 2.305 309 D HA -0.005 4.622 4.640 -0.021 0.000 0.206 309 D C 2.083 178.292 176.300 -0.153 0.000 0.974 309 D CA 0.689 54.598 54.000 -0.153 0.000 0.871 309 D CB 0.303 40.979 40.800 -0.206 0.000 0.947 309 D HN 0.376 nan 8.370 nan 0.000 0.516 310 V N 0.142 119.919 119.914 -0.228 0.000 2.374 310 V HA 0.020 4.128 4.120 -0.021 0.000 0.241 310 V C 0.594 176.442 176.094 -0.410 0.000 1.034 310 V CA 0.836 62.867 62.300 -0.449 0.000 1.037 310 V CB -0.123 31.220 31.823 -0.800 0.000 0.682 310 V HN -0.034 nan 8.190 nan 0.000 0.463 311 F N 0.240 120.291 119.950 0.168 0.000 2.408 311 F HA 0.684 5.198 4.527 -0.021 0.000 0.344 311 F C 0.505 176.480 175.800 0.292 0.000 1.112 311 F CA -0.623 57.529 58.000 0.254 0.000 1.096 311 F CB 0.804 40.065 39.000 0.436 0.000 1.129 311 F HN 0.031 nan 8.300 nan 0.000 0.486 312 A N 2.205 125.259 122.820 0.390 0.000 2.322 312 A HA 0.542 4.850 4.320 -0.021 0.000 0.269 312 A C 0.226 177.998 177.584 0.313 0.000 1.094 312 A CA -0.438 51.780 52.037 0.300 0.000 0.807 312 A CB 0.753 19.880 19.000 0.211 0.000 1.047 312 A HN 0.674 nan 8.150 nan 0.000 0.487 313 V N 2.425 122.484 119.914 0.241 0.000 3.121 313 V HA 0.031 4.138 4.120 -0.021 0.000 0.344 313 V C 0.045 176.203 176.094 0.108 0.000 1.390 313 V CA -0.322 62.069 62.300 0.153 0.000 1.177 313 V CB -1.422 30.452 31.823 0.085 0.000 1.163 313 V HN 0.854 nan 8.190 nan 0.000 0.484 314 N N 2.938 121.712 118.700 0.122 0.000 2.292 314 N HA -0.035 4.692 4.740 -0.021 0.000 0.258 314 N C 0.777 176.328 175.510 0.068 0.000 1.261 314 N CA 0.602 53.706 53.050 0.089 0.000 0.845 314 N CB -0.143 38.400 38.487 0.092 0.000 1.064 314 N HN 0.362 nan 8.380 nan 0.000 0.471 315 N N -1.610 117.117 118.700 0.046 0.000 2.708 315 N HA -0.181 4.547 4.740 -0.021 0.000 0.249 315 N C -1.232 174.298 175.510 0.033 0.000 1.097 315 N CA 0.532 53.601 53.050 0.032 0.000 0.710 315 N CB -1.388 37.113 38.487 0.024 0.000 1.032 315 N HN 0.198 nan 8.380 nan 0.000 0.551 316 V N 0.474 120.403 119.914 0.025 0.000 2.435 316 V HA 0.223 4.331 4.120 -0.021 0.000 0.290 316 V C 0.711 176.786 176.094 -0.032 0.000 1.030 316 V CA -0.815 61.487 62.300 0.003 0.000 0.881 316 V CB 2.298 34.103 31.823 -0.030 0.000 0.983 316 V HN 0.142 nan 8.190 nan 0.000 0.445 317 E N 4.646 124.829 120.200 -0.028 0.000 2.129 317 E HA 0.270 4.607 4.350 -0.021 0.000 0.283 317 E C -0.615 175.934 176.600 -0.085 0.000 1.080 317 E CA -0.350 56.026 56.400 -0.040 0.000 0.867 317 E CB 0.884 30.574 29.700 -0.016 0.000 1.056 317 E HN 0.691 nan 8.360 nan 0.000 0.404 318 I N 8.004 128.514 120.570 -0.099 0.000 2.301 318 I HA 0.112 4.270 4.170 -0.021 0.000 0.292 318 I C 0.538 176.606 176.117 -0.081 0.000 1.046 318 I CA -0.127 61.087 61.300 -0.143 0.000 1.282 318 I CB 0.683 38.580 38.000 -0.173 0.000 1.409 318 I HN 0.825 nan 8.210 nan 0.000 0.484 319 I N 7.013 127.540 120.570 -0.072 0.000 3.339 319 I HA 0.248 4.406 4.170 -0.021 0.000 0.285 319 I C -0.504 175.594 176.117 -0.031 0.000 1.201 319 I CA 0.457 61.732 61.300 -0.042 0.000 1.434 319 I CB 0.364 38.345 38.000 -0.032 0.000 1.152 319 I HN 0.533 nan 8.210 nan 0.000 0.443 320 N N 1.008 119.691 118.700 -0.028 0.000 2.812 320 N HA 0.367 5.094 4.740 -0.021 0.000 0.262 320 N C -0.227 175.291 175.510 0.015 0.000 1.241 320 N CA 0.574 53.616 53.050 -0.013 0.000 0.854 320 N CB 1.822 40.303 38.487 -0.009 0.000 1.506 320 N HN 0.546 nan 8.380 nan 0.000 0.576 321 G N 1.905 110.737 108.800 0.055 0.000 2.261 321 G HA2 -0.230 3.718 3.960 -0.021 0.000 0.228 321 G HA3 -0.230 3.718 3.960 -0.021 0.000 0.228 321 G C 0.151 175.105 174.900 0.090 0.000 2.090 321 G CA 0.031 45.177 45.100 0.075 0.000 1.588 321 G HN 0.536 nan 8.290 nan 0.000 0.520 322 N N 1.029 119.662 118.700 -0.112 0.000 2.753 322 N HA -0.231 4.496 4.740 -0.021 0.000 0.251 322 N C 1.382 176.547 175.510 -0.576 0.000 1.097 322 N CA 2.052 54.874 53.050 -0.380 0.000 0.786 322 N CB -1.037 37.091 38.487 -0.599 0.000 1.137 322 N HN 2.420 nan 8.380 nan 0.000 0.566 323 G N -0.898 107.725 108.800 -0.295 0.000 2.166 323 G HA2 -0.364 3.584 3.960 -0.021 0.000 0.260 323 G HA3 -0.364 3.584 3.960 -0.021 0.000 0.260 323 G C 0.072 174.782 174.900 -0.316 0.000 0.986 323 G CA 0.769 45.721 45.100 -0.246 0.000 0.683 323 G HN 0.641 nan 8.290 nan 0.000 0.527 324 Y N -0.062 120.061 120.300 -0.294 0.000 2.426 324 Y HA 0.265 4.803 4.550 -0.021 0.000 0.344 324 Y C 1.239 176.658 175.900 -0.802 0.000 1.256 324 Y CA -0.130 57.441 58.100 -0.882 0.000 1.451 324 Y CB 0.478 38.063 38.460 -1.457 0.000 1.342 324 Y HN 0.122 nan 8.280 nan 0.000 0.600 325 D N 2.543 122.491 120.400 -0.754 0.000 2.767 325 D HA 0.024 4.651 4.640 -0.021 0.000 0.231 325 D C -1.140 175.002 176.300 -0.263 0.000 1.105 325 D CA -0.285 53.501 54.000 -0.357 0.000 1.024 325 D CB -0.530 40.143 40.800 -0.211 0.000 1.123 325 D HN 0.231 nan 8.370 nan 0.000 0.470 326 W N 2.082 123.378 121.300 -0.008 0.000 2.251 326 W HA 0.238 4.886 4.660 -0.021 0.000 0.327 326 W C 0.823 177.373 176.519 0.052 0.000 1.361 326 W CA -0.485 56.895 57.345 0.059 0.000 1.234 326 W CB 0.640 30.113 29.460 0.021 0.000 1.212 326 W HN -0.064 nan 8.180 nan 0.000 0.557 327 K N 1.942 122.529 120.400 0.312 0.000 2.422 327 K HA 0.435 4.742 4.320 -0.021 0.000 0.251 327 K C -0.249 176.468 176.600 0.196 0.000 0.933 327 K CA -0.960 55.444 56.287 0.194 0.000 0.798 327 K CB 2.316 34.901 32.500 0.141 0.000 1.238 327 K HN 0.220 nan 8.250 nan 0.000 0.428 328 T N 0.284 114.926 114.554 0.146 0.000 2.902 328 T HA 0.377 4.715 4.350 -0.021 0.000 0.280 328 T C -0.778 173.996 174.700 0.123 0.000 0.992 328 T CA -0.239 61.940 62.100 0.131 0.000 1.015 328 T CB 1.082 70.011 68.868 0.101 0.000 1.044 328 T HN 0.486 nan 8.240 nan 0.000 0.520 329 S N 0.764 116.542 115.700 0.129 0.000 2.541 329 S HA 0.381 4.838 4.470 -0.021 0.000 0.280 329 S C -0.657 174.030 174.600 0.146 0.000 1.112 329 S CA -0.726 57.558 58.200 0.139 0.000 0.925 329 S CB 1.414 64.709 63.200 0.157 0.000 1.067 329 S HN 0.627 nan 8.310 nan 0.000 0.479 330 D N 2.153 122.639 120.400 0.144 0.000 2.325 330 D HA 0.114 4.741 4.640 -0.021 0.000 0.225 330 D C -0.124 176.259 176.300 0.139 0.000 1.096 330 D CA -0.034 54.034 54.000 0.113 0.000 0.844 330 D CB 0.097 40.940 40.800 0.071 0.000 0.925 330 D HN 0.514 nan 8.370 nan 0.000 0.513 331 W N 2.113 123.426 121.300 0.022 0.000 2.223 331 W HA 0.071 4.718 4.660 -0.021 0.000 0.334 331 W C -0.367 176.161 176.519 0.013 0.000 1.334 331 W CA 0.119 57.473 57.345 0.015 0.000 1.246 331 W CB 0.597 30.067 29.460 0.015 0.000 1.184 331 W HN -0.092 nan 8.180 nan 0.000 0.563 332 Q N 4.243 123.727 119.800 -0.526 0.000 2.271 332 Q HA 0.139 4.466 4.340 -0.021 0.000 0.258 332 Q C -0.632 175.167 176.000 -0.336 0.000 0.936 332 Q CA -0.561 55.047 55.803 -0.325 0.000 0.909 332 Q CB 1.435 29.989 28.738 -0.308 0.000 1.253 332 Q HN 0.380 nan 8.270 nan 0.000 0.440 333 D N 1.408 121.788 120.400 -0.033 0.000 2.390 333 D HA 0.248 4.875 4.640 -0.021 0.000 0.249 333 D C 0.612 176.920 176.300 0.013 0.000 1.144 333 D CA 0.312 54.365 54.000 0.089 0.000 0.880 333 D CB 0.907 41.769 40.800 0.104 0.000 1.182 333 D HN 0.584 nan 8.370 nan 0.000 0.451 334 G N 0.000 108.841 108.800 0.068 0.000 5.446 334 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 334 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 334 G CA 0.000 45.119 45.100 0.031 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925