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 2npn_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXRTIYVIGI GTGSPEFLTL QAISGLRHAQ AIVALDXXXQ KSDLLALRQK DATA SEQUENCE IVDTHAPGTP IYAVTDXXXX XXXXXXEEEV RRWHAERAHL LASTIRERTP DATA SEQUENCE DDGAVAFLVW GDPSLYDSTL RIIEHXRNLE DLHADVKVIP GITAVQVLTA DATA SEQUENCE EHGILINRIG EAIHITTGRN LPETSAKDRR NCVVXLDGKT AWQDVATEHT DATA SEQUENCE YXWWGAFLGT EQQVLRKGYV HEIGAQVAEL KQQLRTEHGW IXDTYLLREL DATA SEQUENCE D 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.562 177.584 -0.037 0.000 1.274 0 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 0 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 T N 2.116 116.611 114.554 -0.099 0.000 2.767 3 T HA 0.521 4.871 4.350 0.000 0.000 0.284 3 T C -0.049 174.527 174.700 -0.207 0.000 0.973 3 T CA -0.402 61.566 62.100 -0.220 0.000 0.996 3 T CB 0.577 69.216 68.868 -0.382 0.000 0.927 3 T HN 0.243 nan 8.240 nan 0.000 0.456 4 I N 3.970 124.433 120.570 -0.177 0.000 2.330 4 I HA 0.294 4.465 4.170 0.000 0.000 0.286 4 I C -0.774 175.296 176.117 -0.078 0.000 1.025 4 I CA -0.844 60.435 61.300 -0.036 0.000 1.197 4 I CB 0.614 38.636 38.000 0.037 0.000 1.358 4 I HN 0.577 nan 8.210 nan 0.000 0.467 5 Y N 5.392 125.753 120.300 0.102 0.000 2.316 5 Y HA 0.325 4.875 4.550 0.000 0.000 0.331 5 Y C 0.291 176.256 175.900 0.109 0.000 1.083 5 Y CA -0.500 57.644 58.100 0.074 0.000 1.206 5 Y CB 1.165 39.661 38.460 0.060 0.000 1.195 5 Y HN 0.186 nan 8.280 nan 0.000 0.497 6 V N 6.273 126.314 119.914 0.212 0.000 2.313 6 V HA 0.336 4.456 4.120 0.000 0.000 0.278 6 V C -0.189 175.969 176.094 0.107 0.000 1.017 6 V CA -0.724 61.657 62.300 0.134 0.000 0.823 6 V CB 0.432 32.265 31.823 0.016 0.000 1.010 6 V HN 0.571 nan 8.190 nan 0.000 0.443 7 I N 4.113 124.741 120.570 0.097 0.000 2.355 7 I HA 0.479 4.649 4.170 0.000 0.000 0.288 7 I C 1.023 177.143 176.117 0.004 0.000 0.999 7 I CA -0.408 60.916 61.300 0.040 0.000 1.163 7 I CB 1.702 39.706 38.000 0.007 0.000 1.316 7 I HN 0.657 nan 8.210 nan 0.000 0.454 8 G N 6.265 115.069 108.800 0.007 0.000 2.361 8 G HA2 0.382 4.342 3.960 0.000 0.000 0.260 8 G HA3 0.382 4.342 3.960 0.000 0.000 0.260 8 G C 0.598 175.501 174.900 0.005 0.000 1.261 8 G CA -0.369 44.737 45.100 0.010 0.000 0.897 8 G HN 0.862 nan 8.290 nan 0.000 0.499 9 I N 0.918 121.488 120.570 0.001 0.000 3.941 9 I HA 0.518 4.688 4.170 0.000 0.000 0.335 9 I C 0.994 177.210 176.117 0.165 0.000 1.402 9 I CA 0.011 61.322 61.300 0.018 0.000 1.112 9 I CB -0.306 37.622 38.000 -0.120 0.000 1.043 9 I HN 0.837 nan 8.210 nan 0.000 0.395 10 G N 1.700 110.610 108.800 0.184 0.000 2.642 10 G HA2 -0.188 3.773 3.960 0.000 0.000 0.231 10 G HA3 -0.188 3.773 3.960 0.000 0.000 0.231 10 G C -0.320 174.782 174.900 0.337 0.000 1.338 10 G CA -0.114 45.118 45.100 0.220 0.000 0.883 10 G HN 0.372 nan 8.290 nan 0.000 0.570 11 T N 0.300 115.011 114.554 0.261 0.000 2.965 11 T HA 0.653 5.003 4.350 0.000 0.000 0.306 11 T C 1.244 176.115 174.700 0.285 0.000 0.991 11 T CA 1.405 63.612 62.100 0.179 0.000 1.001 11 T CB 0.893 69.739 68.868 -0.037 0.000 0.984 11 T HN 2.627 nan 8.240 nan 0.000 0.446 12 G N 2.822 111.747 108.800 0.208 0.000 2.396 12 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 12 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 12 G C 0.319 175.356 174.900 0.228 0.000 1.069 12 G CA 0.499 45.718 45.100 0.198 0.000 0.633 12 G HN 1.210 nan 8.290 nan 0.000 0.517 13 S N 0.248 116.130 115.700 0.302 0.000 2.548 13 S HA 0.690 5.160 4.470 0.000 0.000 0.276 13 S C -1.761 172.887 174.600 0.081 0.000 1.129 13 S CA -0.324 57.928 58.200 0.087 0.000 0.931 13 S CB 2.148 65.212 63.200 -0.226 0.000 1.068 13 S HN -0.049 nan 8.310 nan 0.000 0.480 14 P HA -0.091 nan 4.420 nan 0.000 0.221 14 P C 1.073 178.386 177.300 0.020 0.000 1.145 14 P CA 0.950 64.104 63.100 0.091 0.000 0.795 14 P CB -0.061 31.703 31.700 0.107 0.000 0.775 15 E N -1.012 119.104 120.200 -0.139 0.000 2.268 15 E HA -0.150 4.201 4.350 0.000 0.000 0.195 15 E C 0.885 177.381 176.600 -0.172 0.000 0.995 15 E CA 0.796 57.074 56.400 -0.203 0.000 0.836 15 E CB -0.875 28.625 29.700 -0.333 0.000 0.763 15 E HN 0.180 nan 8.360 nan 0.000 0.491 16 F N 1.525 121.502 119.950 0.046 0.000 2.780 16 F HA 0.240 4.767 4.527 0.000 0.000 0.299 16 F C 0.974 176.783 175.800 0.015 0.000 1.146 16 F CA -0.087 57.933 58.000 0.034 0.000 1.428 16 F CB -0.145 38.885 39.000 0.051 0.000 1.115 16 F HN -0.079 nan 8.300 nan 0.000 0.583 17 L N 1.245 122.549 121.223 0.135 0.000 2.490 17 L HA 0.070 4.410 4.340 0.000 0.000 0.274 17 L C 1.075 177.945 176.870 -0.001 0.000 1.201 17 L CA -0.207 54.652 54.840 0.031 0.000 0.869 17 L CB 0.291 42.296 42.059 -0.091 0.000 1.123 17 L HN 0.157 nan 8.230 nan 0.000 0.484 18 T N 0.022 114.570 114.554 -0.012 0.000 2.882 18 T HA 0.286 4.636 4.350 0.000 0.000 0.287 18 T C 1.388 176.052 174.700 -0.061 0.000 1.014 18 T CA -0.864 61.224 62.100 -0.021 0.000 1.049 18 T CB 1.060 69.922 68.868 -0.009 0.000 1.001 18 T HN 0.467 nan 8.240 nan 0.000 0.525 19 L N 0.465 121.661 121.223 -0.044 0.000 2.043 19 L HA -0.176 4.164 4.340 0.000 0.000 0.212 19 L C 3.197 180.033 176.870 -0.056 0.000 1.075 19 L CA 1.726 56.537 54.840 -0.049 0.000 0.752 19 L CB -0.646 41.399 42.059 -0.024 0.000 0.891 19 L HN 0.857 nan 8.230 nan 0.000 0.432 20 Q N -0.058 119.714 119.800 -0.047 0.000 2.084 20 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 20 Q C 2.316 178.261 176.000 -0.091 0.000 0.978 20 Q CA 1.826 57.596 55.803 -0.054 0.000 0.844 20 Q CB -0.062 28.657 28.738 -0.032 0.000 0.898 20 Q HN 0.535 nan 8.270 nan 0.000 0.426 21 A N 0.672 123.440 122.820 -0.087 0.000 1.902 21 A HA -0.178 4.142 4.320 0.000 0.000 0.217 21 A C 1.972 179.471 177.584 -0.143 0.000 1.181 21 A CA 1.379 53.351 52.037 -0.108 0.000 0.623 21 A CB -0.653 18.298 19.000 -0.081 0.000 0.818 21 A HN 0.469 nan 8.150 nan 0.000 0.443 22 I N -0.441 120.033 120.570 -0.160 0.000 2.226 22 I HA -0.220 3.951 4.170 0.000 0.000 0.245 22 I C 2.714 178.778 176.117 -0.089 0.000 1.100 22 I CA 1.383 62.574 61.300 -0.182 0.000 1.374 22 I CB -0.304 37.542 38.000 -0.256 0.000 1.057 22 I HN 0.219 nan 8.210 nan 0.000 0.413 23 S N 0.727 116.390 115.700 -0.061 0.000 2.370 23 S HA -0.166 4.304 4.470 0.000 0.000 0.226 23 S C 2.127 176.717 174.600 -0.017 0.000 1.033 23 S CA 1.547 59.763 58.200 0.026 0.000 1.011 23 S CB -0.788 62.413 63.200 0.001 0.000 0.852 23 S HN 0.660 nan 8.310 nan 0.000 0.457 24 G N 1.393 110.033 108.800 -0.266 0.000 2.418 24 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 24 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 24 G C 1.355 176.060 174.900 -0.326 0.000 1.158 24 G CA 0.599 45.320 45.100 -0.631 0.000 0.771 24 G HN 0.430 nan 8.290 nan 0.000 0.545 25 L N -0.246 120.876 121.223 -0.168 0.000 2.046 25 L HA -0.048 4.292 4.340 0.000 0.000 0.208 25 L C 3.159 180.001 176.870 -0.046 0.000 1.077 25 L CA 1.087 55.881 54.840 -0.076 0.000 0.747 25 L CB -0.293 41.740 42.059 -0.042 0.000 0.896 25 L HN 0.140 nan 8.230 nan 0.000 0.432 26 R N -1.219 119.248 120.500 -0.055 0.000 2.148 26 R HA -0.086 4.254 4.340 0.000 0.000 0.227 26 R C 1.945 178.121 176.300 -0.207 0.000 1.103 26 R CA 0.766 56.796 56.100 -0.116 0.000 0.983 26 R CB -0.246 29.964 30.300 -0.151 0.000 0.874 26 R HN 0.514 nan 8.270 nan 0.000 0.451 27 H N -0.241 118.801 119.070 -0.047 0.000 2.551 27 H HA 0.223 4.779 4.556 0.000 0.000 0.266 27 H C 0.411 175.772 175.328 0.056 0.000 0.964 27 H CA 0.158 56.210 56.048 0.006 0.000 1.180 27 H CB 0.330 30.104 29.762 0.020 0.000 1.408 27 H HN 0.097 nan 8.280 nan 0.000 0.563 28 A N 1.194 124.086 122.820 0.119 0.000 2.450 28 A HA 0.088 4.409 4.320 0.000 0.000 0.255 28 A C 1.008 178.629 177.584 0.062 0.000 1.096 28 A CA -0.234 51.879 52.037 0.127 0.000 0.778 28 A CB 0.491 19.551 19.000 0.101 0.000 1.031 28 A HN 0.335 nan 8.150 nan 0.000 0.494 29 Q N 0.548 120.383 119.800 0.059 0.000 2.424 29 Q HA 0.337 4.677 4.340 0.000 0.000 0.204 29 Q C 0.372 176.369 176.000 -0.005 0.000 0.933 29 Q CA 1.037 56.853 55.803 0.021 0.000 0.929 29 Q CB 0.328 29.079 28.738 0.022 0.000 1.037 29 Q HN 0.886 nan 8.270 nan 0.000 0.511 30 A N 0.255 123.070 122.820 -0.010 0.000 2.574 30 A HA 0.684 5.004 4.320 0.000 0.000 0.297 30 A C -1.495 176.055 177.584 -0.057 0.000 1.062 30 A CA -0.646 51.363 52.037 -0.047 0.000 0.686 30 A CB 1.340 20.286 19.000 -0.089 0.000 1.285 30 A HN 0.161 nan 8.150 nan 0.000 0.403 31 I N 1.494 122.019 120.570 -0.074 0.000 2.498 31 I HA 0.552 4.722 4.170 0.000 0.000 0.290 31 I C -0.901 175.138 176.117 -0.130 0.000 1.032 31 I CA -0.944 60.300 61.300 -0.094 0.000 1.073 31 I CB 2.109 40.078 38.000 -0.051 0.000 1.251 31 I HN 0.371 nan 8.210 nan 0.000 0.426 32 V N 4.360 124.107 119.914 -0.278 0.000 2.823 32 V HA 0.866 4.987 4.120 0.000 0.000 0.312 32 V C -0.304 175.664 176.094 -0.209 0.000 1.072 32 V CA -0.600 61.514 62.300 -0.310 0.000 0.937 32 V CB 1.944 33.273 31.823 -0.823 0.000 1.013 32 V HN 0.828 nan 8.190 nan 0.000 0.430 33 A N 4.151 126.926 122.820 -0.076 0.000 2.381 33 A HA 0.839 5.159 4.320 0.000 0.000 0.299 33 A C -1.218 176.401 177.584 0.058 0.000 1.049 33 A CA -0.505 51.527 52.037 -0.008 0.000 0.715 33 A CB 1.142 20.106 19.000 -0.060 0.000 1.222 33 A HN 0.772 nan 8.150 nan 0.000 0.428 34 L N 3.003 124.308 121.223 0.136 0.000 2.265 34 L HA 0.411 4.751 4.340 0.000 0.000 0.288 34 L C -0.565 176.378 176.870 0.122 0.000 1.058 34 L CA -0.614 54.317 54.840 0.151 0.000 0.809 34 L CB 0.944 43.114 42.059 0.184 0.000 1.179 34 L HN 0.642 nan 8.230 nan 0.000 0.429 40 K N 0.759 121.013 120.400 -0.244 0.000 2.579 40 K HA 0.450 4.770 4.320 0.000 0.000 0.225 40 K C -0.231 176.311 176.600 -0.096 0.000 0.992 40 K CA -0.290 55.766 56.287 -0.386 0.000 1.018 40 K CB 1.382 33.306 32.500 -0.960 0.000 1.249 40 K HN 0.642 nan 8.250 nan 0.000 0.489 41 S N 1.503 117.226 115.700 0.039 0.000 2.370 41 S HA -0.184 4.287 4.470 0.000 0.000 0.226 41 S C 1.244 175.910 174.600 0.110 0.000 1.033 41 S CA 1.409 59.656 58.200 0.078 0.000 1.011 41 S CB -0.069 63.188 63.200 0.095 0.000 0.852 41 S HN 0.563 nan 8.310 nan 0.000 0.457 42 D N 1.472 121.979 120.400 0.178 0.000 2.123 42 D HA -0.070 4.570 4.640 0.000 0.000 0.196 42 D C 1.908 178.294 176.300 0.143 0.000 0.992 42 D CA 0.858 54.968 54.000 0.184 0.000 0.833 42 D CB -0.324 40.647 40.800 0.285 0.000 0.954 42 D HN 0.334 nan 8.370 nan 0.000 0.455 43 L N 0.296 121.570 121.223 0.084 0.000 2.056 43 L HA -0.104 4.236 4.340 0.000 0.000 0.207 43 L C 2.653 179.687 176.870 0.274 0.000 1.078 43 L CA 0.535 55.412 54.840 0.062 0.000 0.749 43 L CB -0.389 41.577 42.059 -0.154 0.000 0.901 43 L HN 0.028 nan 8.230 nan 0.000 0.433 44 L N -0.182 121.147 121.223 0.177 0.000 2.042 44 L HA -0.237 4.103 4.340 0.000 0.000 0.210 44 L C 2.879 179.841 176.870 0.153 0.000 1.076 44 L CA 1.361 56.299 54.840 0.163 0.000 0.749 44 L CB -0.767 41.344 42.059 0.087 0.000 0.893 44 L HN 0.253 nan 8.230 nan 0.000 0.432 45 A N -0.059 122.841 122.820 0.133 0.000 1.898 45 A HA -0.144 4.177 4.320 0.000 0.000 0.216 45 A C 2.267 179.935 177.584 0.140 0.000 1.181 45 A CA 1.333 53.437 52.037 0.113 0.000 0.620 45 A CB -0.652 18.403 19.000 0.092 0.000 0.819 45 A HN 0.348 nan 8.150 nan 0.000 0.442 46 L N -1.223 120.117 121.223 0.195 0.000 2.046 46 L HA -0.175 4.166 4.340 0.000 0.000 0.208 46 L C 2.829 179.873 176.870 0.291 0.000 1.077 46 L CA 1.781 56.767 54.840 0.243 0.000 0.747 46 L CB -0.422 41.807 42.059 0.285 0.000 0.896 46 L HN 0.466 nan 8.230 nan 0.000 0.432 47 R N -0.110 120.603 120.500 0.356 0.000 2.075 47 R HA -0.227 4.113 4.340 0.000 0.000 0.232 47 R C 2.357 178.703 176.300 0.077 0.000 1.126 47 R CA 1.509 57.711 56.100 0.170 0.000 0.963 47 R CB -0.077 30.266 30.300 0.071 0.000 0.858 47 R HN 0.181 nan 8.270 nan 0.000 0.435 48 Q N 1.024 120.876 119.800 0.087 0.000 2.124 48 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 48 Q C 1.804 177.832 176.000 0.047 0.000 0.977 48 Q CA 1.913 57.746 55.803 0.051 0.000 0.850 48 Q CB -0.059 28.709 28.738 0.049 0.000 0.901 48 Q HN 0.245 nan 8.270 nan 0.000 0.429 49 K N -0.360 120.080 120.400 0.068 0.000 2.097 49 K HA -0.114 4.206 4.320 0.000 0.000 0.206 49 K C 1.930 178.560 176.600 0.050 0.000 1.049 49 K CA 1.347 57.665 56.287 0.052 0.000 0.933 49 K CB -0.178 32.362 32.500 0.067 0.000 0.717 49 K HN 0.302 nan 8.250 nan 0.000 0.442 50 I N 0.477 121.101 120.570 0.089 0.000 2.179 50 I HA -0.273 3.897 4.170 0.000 0.000 0.242 50 I C 2.173 178.359 176.117 0.114 0.000 1.088 50 I CA 0.958 62.336 61.300 0.129 0.000 1.357 50 I CB -0.137 37.938 38.000 0.124 0.000 1.051 50 I HN -0.005 nan 8.210 nan 0.000 0.409 51 V N 0.639 120.585 119.914 0.054 0.000 2.358 51 V HA -0.281 3.840 4.120 0.000 0.000 0.246 51 V C 2.027 178.123 176.094 0.003 0.000 1.047 51 V CA 1.892 64.210 62.300 0.030 0.000 1.035 51 V CB -0.665 31.161 31.823 0.005 0.000 0.658 51 V HN 0.390 nan 8.190 nan 0.000 0.452 52 D N -0.083 120.311 120.400 -0.010 0.000 2.149 52 D HA -0.135 4.505 4.640 0.000 0.000 0.198 52 D C 2.269 178.519 176.300 -0.084 0.000 0.990 52 D CA 1.847 55.827 54.000 -0.034 0.000 0.839 52 D CB -0.263 40.523 40.800 -0.023 0.000 0.948 52 D HN 0.415 nan 8.370 nan 0.000 0.460 53 T N -0.397 114.071 114.554 -0.143 0.000 2.851 53 T HA -0.061 4.289 4.350 0.000 0.000 0.262 53 T C 1.543 175.961 174.700 -0.469 0.000 1.043 53 T CA 0.877 62.774 62.100 -0.338 0.000 1.140 53 T CB 0.036 68.605 68.868 -0.499 0.000 0.872 53 T HN 0.308 nan 8.240 nan 0.000 0.446 54 H N 0.005 119.064 119.070 -0.019 0.000 2.506 54 H HA 0.521 5.077 4.556 0.000 0.000 0.289 54 H C 1.153 176.457 175.328 -0.040 0.000 1.009 54 H CA 0.562 56.594 56.048 -0.028 0.000 1.303 54 H CB 0.397 30.143 29.762 -0.027 0.000 1.453 54 H HN 0.284 nan 8.280 nan 0.000 0.526 55 A N 2.745 125.595 122.820 0.049 0.000 3.201 55 A HA 0.304 4.624 4.320 0.000 0.000 0.312 55 A C -2.466 175.110 177.584 -0.013 0.000 1.011 55 A CA -1.315 50.726 52.037 0.007 0.000 0.987 55 A CB -0.086 18.917 19.000 0.005 0.000 1.060 55 A HN 0.000 nan 8.150 nan 0.000 0.505 56 P HA 0.241 nan 4.420 nan 0.000 0.269 56 P C 0.931 178.218 177.300 -0.023 0.000 1.209 56 P CA 1.683 64.766 63.100 -0.029 0.000 0.776 56 P CB 0.791 32.468 31.700 -0.039 0.000 0.876 57 G N 1.028 109.817 108.800 -0.018 0.000 2.136 57 G HA2 -0.165 3.796 3.960 0.000 0.000 0.242 57 G HA3 -0.165 3.796 3.960 0.000 0.000 0.242 57 G C -0.126 174.767 174.900 -0.013 0.000 0.989 57 G CA 0.084 45.175 45.100 -0.015 0.000 0.682 57 G HN 0.689 nan 8.290 nan 0.000 0.522 58 T N 2.583 117.130 114.554 -0.011 0.000 2.864 58 T HA 0.566 4.916 4.350 0.000 0.000 0.299 58 T C -2.193 172.504 174.700 -0.005 0.000 1.011 58 T CA -0.822 61.272 62.100 -0.010 0.000 0.975 58 T CB 2.831 71.691 68.868 -0.013 0.000 0.962 58 T HN 0.216 nan 8.240 nan 0.000 0.448 59 P HA 0.325 nan 4.420 nan 0.000 0.271 59 P C -0.552 176.759 177.300 0.017 0.000 1.218 59 P CA -0.452 62.656 63.100 0.013 0.000 0.780 59 P CB 0.891 32.606 31.700 0.025 0.000 0.901 60 I N 2.555 123.136 120.570 0.018 0.000 2.325 60 I HA 0.108 4.278 4.170 0.000 0.000 0.291 60 I C 0.228 176.378 176.117 0.055 0.000 1.019 60 I CA -0.787 60.522 61.300 0.015 0.000 1.302 60 I CB 0.310 38.304 38.000 -0.011 0.000 1.401 60 I HN 0.331 nan 8.210 nan 0.000 0.485 61 Y N 7.265 127.519 120.300 -0.075 0.000 2.600 61 Y HA 0.508 5.058 4.550 0.000 0.000 0.351 61 Y C 0.262 176.129 175.900 -0.054 0.000 1.042 61 Y CA -0.836 57.225 58.100 -0.064 0.000 1.333 61 Y CB 0.382 38.788 38.460 -0.090 0.000 1.172 61 Y HN 0.607 nan 8.280 nan 0.000 0.517 62 A N 6.123 128.788 122.820 -0.259 0.000 2.269 62 A HA 0.603 4.924 4.320 0.000 0.000 0.302 62 A C -1.049 176.365 177.584 -0.284 0.000 1.266 62 A CA -0.615 51.308 52.037 -0.190 0.000 0.894 62 A CB 0.164 19.108 19.000 -0.094 0.000 1.147 62 A HN 0.507 nan 8.150 nan 0.000 0.537 63 V N 3.753 123.573 119.914 -0.156 0.000 2.383 63 V HA 0.481 4.601 4.120 0.000 0.000 0.275 63 V C 0.306 176.459 176.094 0.097 0.000 1.036 63 V CA -0.120 62.157 62.300 -0.037 0.000 0.889 63 V CB 1.085 32.969 31.823 0.102 0.000 0.985 63 V HN 0.965 nan 8.190 nan 0.000 0.459 64 T N 2.806 117.410 114.554 0.083 0.000 2.924 64 T HA 0.460 4.811 4.350 0.000 0.000 0.291 64 T C -0.594 174.076 174.700 -0.049 0.000 1.045 64 T CA -0.790 61.337 62.100 0.043 0.000 1.015 64 T CB 1.716 70.561 68.868 -0.039 0.000 1.103 64 T HN 0.577 nan 8.240 nan 0.000 0.496 77 E N 0.710 120.906 120.200 -0.007 0.000 2.204 77 E HA -0.202 4.148 4.350 0.000 0.000 0.195 77 E C 1.469 178.066 176.600 -0.004 0.000 0.990 77 E CA 1.714 58.112 56.400 -0.004 0.000 0.821 77 E CB 0.049 29.752 29.700 0.004 0.000 0.750 77 E HN 0.377 nan 8.360 nan 0.000 0.477 78 E N -0.301 119.898 120.200 -0.002 0.000 2.077 78 E HA -0.158 4.192 4.350 0.000 0.000 0.193 78 E C 2.066 178.674 176.600 0.014 0.000 0.989 78 E CA 1.279 57.685 56.400 0.011 0.000 0.800 78 E CB 0.045 29.745 29.700 0.001 0.000 0.746 78 E HN 0.097 nan 8.360 nan 0.000 0.452 79 V N 0.955 120.845 119.914 -0.041 0.000 2.343 79 V HA -0.271 3.849 4.120 0.000 0.000 0.247 79 V C 2.134 178.020 176.094 -0.347 0.000 1.051 79 V CA 1.942 64.154 62.300 -0.147 0.000 1.036 79 V CB -0.451 31.273 31.823 -0.165 0.000 0.654 79 V HN 0.185 nan 8.190 nan 0.000 0.451 80 R N -0.358 120.023 120.500 -0.198 0.000 2.096 80 R HA -0.132 4.208 4.340 0.000 0.000 0.235 80 R C 2.558 178.832 176.300 -0.043 0.000 1.127 80 R CA 1.466 57.484 56.100 -0.135 0.000 0.968 80 R CB -0.393 29.883 30.300 -0.042 0.000 0.861 80 R HN 0.413 nan 8.270 nan 0.000 0.440 81 R N 0.498 121.004 120.500 0.009 0.000 2.073 81 R HA -0.187 4.153 4.340 0.000 0.000 0.234 81 R C 2.079 178.471 176.300 0.152 0.000 1.134 81 R CA 1.635 57.779 56.100 0.074 0.000 0.952 81 R CB -0.348 30.000 30.300 0.079 0.000 0.850 81 R HN 0.470 nan 8.270 nan 0.000 0.433 82 W N 1.252 122.527 121.300 -0.041 0.000 2.338 82 W HA -0.248 4.412 4.660 0.000 0.000 0.304 82 W C 1.396 177.988 176.519 0.123 0.000 1.212 82 W CA 1.703 59.059 57.345 0.018 0.000 1.264 82 W CB -0.421 29.032 29.460 -0.011 0.000 1.142 82 W HN 0.339 nan 8.180 nan 0.000 0.512 83 H N 0.063 119.007 119.070 -0.210 0.000 2.387 83 H HA -0.142 4.414 4.556 0.000 0.000 0.299 83 H C 2.517 177.701 175.328 -0.239 0.000 1.090 83 H CA 1.230 57.055 56.048 -0.373 0.000 1.332 83 H CB -0.243 29.370 29.762 -0.249 0.000 1.386 83 H HN 0.210 nan 8.280 nan 0.000 0.516 84 A N 1.076 123.918 122.820 0.037 0.000 1.873 84 A HA -0.211 4.110 4.320 0.000 0.000 0.215 84 A C 2.211 179.812 177.584 0.029 0.000 1.186 84 A CA 1.781 53.852 52.037 0.057 0.000 0.616 84 A CB -0.277 18.763 19.000 0.067 0.000 0.823 84 A HN 0.345 nan 8.150 nan 0.000 0.442 85 E N 0.276 120.491 120.200 0.026 0.000 2.072 85 E HA -0.193 4.157 4.350 0.000 0.000 0.191 85 E C 2.136 178.700 176.600 -0.060 0.000 0.985 85 E CA 1.596 58.043 56.400 0.079 0.000 0.801 85 E CB -0.355 29.479 29.700 0.223 0.000 0.750 85 E HN 0.546 nan 8.360 nan 0.000 0.452 86 R N -0.230 119.991 120.500 -0.465 0.000 2.105 86 R HA -0.137 4.203 4.340 0.000 0.000 0.239 86 R C 2.155 178.333 176.300 -0.203 0.000 1.135 86 R CA 1.490 57.219 56.100 -0.618 0.000 0.967 86 R CB -0.420 29.146 30.300 -1.223 0.000 0.861 86 R HN 0.254 nan 8.270 nan 0.000 0.442 87 A N 0.024 122.777 122.820 -0.112 0.000 1.877 87 A HA -0.230 4.090 4.320 0.000 0.000 0.216 87 A C 1.991 179.614 177.584 0.064 0.000 1.186 87 A CA 1.831 53.871 52.037 0.005 0.000 0.620 87 A CB -0.873 18.165 19.000 0.063 0.000 0.822 87 A HN 0.585 nan 8.150 nan 0.000 0.443 88 H N -0.581 118.476 119.070 -0.022 0.000 2.353 88 H HA -0.069 4.488 4.556 0.000 0.000 0.300 88 H C 1.761 177.098 175.328 0.015 0.000 1.090 88 H CA 1.712 57.759 56.048 -0.002 0.000 1.327 88 H CB -0.383 29.385 29.762 0.010 0.000 1.383 88 H HN 0.288 nan 8.280 nan 0.000 0.508 89 L N 0.046 121.238 121.223 -0.052 0.000 2.012 89 L HA -0.135 4.205 4.340 0.000 0.000 0.210 89 L C 2.330 179.188 176.870 -0.020 0.000 1.073 89 L CA 1.560 56.374 54.840 -0.044 0.000 0.748 89 L CB -0.783 41.334 42.059 0.098 0.000 0.891 89 L HN 0.368 nan 8.230 nan 0.000 0.431 90 L N -1.099 120.145 121.223 0.035 0.000 2.017 90 L HA -0.183 4.157 4.340 0.000 0.000 0.208 90 L C 2.628 179.501 176.870 0.004 0.000 1.073 90 L CA 1.226 56.108 54.840 0.069 0.000 0.745 90 L CB -0.868 41.284 42.059 0.154 0.000 0.894 90 L HN 0.366 nan 8.230 nan 0.000 0.432 91 A N 0.104 122.921 122.820 -0.005 0.000 1.898 91 A HA -0.211 4.109 4.320 0.000 0.000 0.216 91 A C 2.534 180.080 177.584 -0.064 0.000 1.181 91 A CA 1.961 53.989 52.037 -0.015 0.000 0.620 91 A CB -0.721 18.286 19.000 0.012 0.000 0.819 91 A HN 0.523 nan 8.150 nan 0.000 0.442 92 S N -0.850 114.771 115.700 -0.132 0.000 2.368 92 S HA -0.157 4.314 4.470 0.000 0.000 0.225 92 S C 1.871 176.376 174.600 -0.160 0.000 1.030 92 S CA 1.961 60.064 58.200 -0.161 0.000 0.999 92 S CB -1.254 61.778 63.200 -0.280 0.000 0.844 92 S HN 0.467 nan 8.310 nan 0.000 0.459 93 T N 2.759 117.186 114.554 -0.211 0.000 2.746 93 T HA 0.094 4.444 4.350 0.000 0.000 0.267 93 T C 1.738 176.291 174.700 -0.246 0.000 1.039 93 T CA 1.549 63.453 62.100 -0.327 0.000 1.142 93 T CB -0.506 67.979 68.868 -0.639 0.000 0.866 93 T HN 0.396 nan 8.240 nan 0.000 0.444 94 I N 0.642 121.114 120.570 -0.164 0.000 2.179 94 I HA -0.178 3.992 4.170 0.000 0.000 0.242 94 I C 2.772 178.845 176.117 -0.073 0.000 1.088 94 I CA 1.378 62.619 61.300 -0.099 0.000 1.357 94 I CB -0.304 37.681 38.000 -0.025 0.000 1.051 94 I HN 0.132 nan 8.210 nan 0.000 0.409 95 R N 0.525 120.987 120.500 -0.063 0.000 2.115 95 R HA -0.150 4.190 4.340 0.000 0.000 0.230 95 R C 2.094 178.363 176.300 -0.051 0.000 1.111 95 R CA 1.226 57.301 56.100 -0.042 0.000 0.976 95 R CB -0.232 30.050 30.300 -0.030 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 E N 0.190 120.344 120.200 -0.077 0.000 2.107 96 E HA -0.096 4.254 4.350 0.000 0.000 0.191 96 E C 1.724 178.282 176.600 -0.071 0.000 0.982 96 E CA 0.852 57.208 56.400 -0.073 0.000 0.809 96 E CB 0.157 29.800 29.700 -0.094 0.000 0.756 96 E HN 0.223 nan 8.360 nan 0.000 0.459 97 R N 0.335 120.780 120.500 -0.093 0.000 2.334 97 R HA 0.080 4.420 4.340 0.000 0.000 0.216 97 R C 0.132 176.399 176.300 -0.055 0.000 0.905 97 R CA 0.515 56.565 56.100 -0.084 0.000 1.064 97 R CB 0.780 31.005 30.300 -0.125 0.000 1.046 97 R HN 0.087 nan 8.270 nan 0.000 0.508 98 T N -1.226 113.301 114.554 -0.044 0.000 2.912 98 T HA 0.450 4.801 4.350 0.000 0.000 0.299 98 T C -2.858 171.834 174.700 -0.013 0.000 1.052 98 T CA -2.277 59.811 62.100 -0.021 0.000 0.996 98 T CB 2.915 71.775 68.868 -0.013 0.000 1.070 98 T HN -0.239 nan 8.240 nan 0.000 0.465 99 P HA 0.224 nan 4.420 nan 0.000 0.275 99 P C 0.331 177.632 177.300 0.002 0.000 1.266 99 P CA -0.207 62.892 63.100 -0.001 0.000 0.793 99 P CB 0.638 32.339 31.700 0.002 0.000 1.074 100 D N -0.235 120.167 120.400 0.003 0.000 2.263 100 D HA -0.183 4.457 4.640 0.000 0.000 0.208 100 D C 0.543 176.846 176.300 0.004 0.000 0.971 100 D CA 1.233 55.237 54.000 0.006 0.000 0.867 100 D CB -0.896 39.908 40.800 0.007 0.000 0.929 100 D HN 0.389 nan 8.370 nan 0.000 0.492 101 D N -0.502 119.900 120.400 0.002 0.000 2.424 101 D HA 0.204 4.844 4.640 0.000 0.000 0.220 101 D C 1.023 177.326 176.300 0.005 0.000 1.150 101 D CA -0.484 53.516 54.000 -0.000 0.000 0.831 101 D CB -0.296 40.504 40.800 -0.001 0.000 0.981 101 D HN 0.171 nan 8.370 nan 0.000 0.500 102 G N -0.217 108.588 108.800 0.009 0.000 2.525 102 G HA2 0.594 4.554 3.960 0.000 0.000 0.287 102 G HA3 0.594 4.554 3.960 0.000 0.000 0.287 102 G C -0.793 174.120 174.900 0.022 0.000 1.350 102 G CA -0.418 44.696 45.100 0.022 0.000 1.039 102 G HN 0.372 nan 8.290 nan 0.000 0.513 103 A N -1.397 121.455 122.820 0.054 0.000 2.393 103 A HA 0.661 4.981 4.320 0.000 0.000 0.306 103 A C -1.067 176.578 177.584 0.101 0.000 1.050 103 A CA -0.569 51.515 52.037 0.078 0.000 0.724 103 A CB 2.019 21.138 19.000 0.199 0.000 1.248 103 A HN 1.498 nan 8.150 nan 0.000 0.424 104 V N 1.648 121.622 119.914 0.100 0.000 2.680 104 V HA 0.849 4.969 4.120 0.000 0.000 0.309 104 V C -0.014 176.199 176.094 0.198 0.000 1.052 104 V CA -0.049 62.306 62.300 0.092 0.000 0.908 104 V CB 1.710 33.548 31.823 0.026 0.000 1.001 104 V HN 1.678 nan 8.190 nan 0.000 0.431 105 A N 5.993 128.897 122.820 0.139 0.000 2.318 105 A HA 0.823 5.143 4.320 0.000 0.000 0.324 105 A C -1.040 176.587 177.584 0.071 0.000 1.170 105 A CA -0.443 51.710 52.037 0.193 0.000 0.810 105 A CB 0.628 19.696 19.000 0.113 0.000 1.198 105 A HN 0.759 nan 8.150 nan 0.000 0.484 106 F N 2.047 122.029 119.950 0.053 0.000 2.408 106 F HA 0.456 4.984 4.527 0.001 0.000 0.344 106 F C 0.215 176.000 175.800 -0.025 0.000 1.112 106 F CA -0.301 57.707 58.000 0.015 0.000 1.096 106 F CB 1.517 40.525 39.000 0.013 0.000 1.129 106 F HN 0.357 nan 8.300 nan 0.000 0.486 107 L N 4.586 125.846 121.223 0.062 0.000 2.307 107 L HA 0.655 4.996 4.340 0.000 0.000 0.282 107 L C -0.751 176.048 176.870 -0.118 0.000 1.051 107 L CA -0.894 53.898 54.840 -0.079 0.000 0.804 107 L CB 1.338 43.276 42.059 -0.203 0.000 1.197 107 L HN 0.279 nan 8.230 nan 0.000 0.431 108 V N 1.264 121.093 119.914 -0.142 0.000 2.577 108 V HA 0.293 4.413 4.120 0.000 0.000 0.303 108 V C -0.722 175.307 176.094 -0.108 0.000 1.042 108 V CA -0.794 61.447 62.300 -0.098 0.000 0.872 108 V CB 1.749 33.577 31.823 0.009 0.000 0.998 108 V HN 0.623 nan 8.190 nan 0.000 0.423 109 W N 3.765 125.094 121.300 0.048 0.000 2.223 109 W HA 0.458 5.118 4.660 0.000 0.000 0.334 109 W C 1.378 177.914 176.519 0.028 0.000 1.334 109 W CA 1.978 59.348 57.345 0.042 0.000 1.246 109 W CB 0.350 29.833 29.460 0.038 0.000 1.184 109 W HN 1.139 nan 8.180 nan 0.000 0.563 110 G N 1.962 110.943 108.800 0.303 0.000 2.536 110 G HA2 -0.319 3.641 3.960 0.000 0.000 0.277 110 G HA3 -0.319 3.641 3.960 0.000 0.000 0.277 110 G C -0.609 174.340 174.900 0.081 0.000 1.155 110 G CA 0.248 45.436 45.100 0.146 0.000 0.960 110 G HN 0.597 nan 8.290 nan 0.000 0.544 111 D N 1.356 121.785 120.400 0.048 0.000 2.248 111 D HA 0.527 5.167 4.640 0.000 0.000 0.246 111 D C -1.471 174.841 176.300 0.020 0.000 1.027 111 D CA -1.606 52.405 54.000 0.019 0.000 0.853 111 D CB 2.114 42.909 40.800 -0.009 0.000 1.243 111 D HN 0.004 nan 8.370 nan 0.000 0.462 112 P HA -0.094 nan 4.420 nan 0.000 0.222 112 P C 1.242 178.531 177.300 -0.018 0.000 1.147 112 P CA 0.781 63.883 63.100 0.003 0.000 0.790 112 P CB 0.173 31.871 31.700 -0.003 0.000 0.780 113 S N -1.588 114.092 115.700 -0.034 0.000 2.489 113 S HA -0.001 4.469 4.470 0.000 0.000 0.228 113 S C 0.701 175.240 174.600 -0.101 0.000 0.995 113 S CA 0.051 58.212 58.200 -0.064 0.000 0.934 113 S CB -0.798 62.360 63.200 -0.070 0.000 0.771 113 S HN 0.028 nan 8.310 nan 0.000 0.522 114 L N 1.856 123.028 121.223 -0.085 0.000 2.276 114 L HA 0.490 4.830 4.340 0.000 0.000 0.286 114 L C -1.173 175.664 176.870 -0.055 0.000 1.024 114 L CA -0.818 53.927 54.840 -0.158 0.000 0.826 114 L CB -0.269 41.729 42.059 -0.103 0.000 1.211 114 L HN 0.261 nan 8.230 nan 0.000 0.422 115 Y N 2.380 122.674 120.300 -0.009 0.000 3.001 115 Y HA -0.264 4.286 4.550 0.000 0.000 0.207 115 Y C 0.041 175.950 175.900 0.015 0.000 1.231 115 Y CA 1.241 59.340 58.100 -0.001 0.000 1.024 115 Y CB -1.569 36.888 38.460 -0.004 0.000 1.267 115 Y HN 0.766 nan 8.280 nan 0.000 0.501 116 D N -1.408 119.056 120.400 0.108 0.000 2.857 116 D HA 0.571 5.211 4.640 0.000 0.000 0.227 116 D C 0.436 176.759 176.300 0.039 0.000 1.192 116 D CA 0.032 54.082 54.000 0.082 0.000 0.857 116 D CB 1.147 41.989 40.800 0.071 0.000 1.645 116 D HN -0.059 nan 8.370 nan 0.000 0.482 117 S N 0.761 116.480 115.700 0.032 0.000 2.556 117 S HA 0.019 4.489 4.470 0.000 0.000 0.216 117 S C 1.474 176.048 174.600 -0.044 0.000 0.970 117 S CA 0.035 58.231 58.200 -0.008 0.000 0.912 117 S CB 0.180 63.375 63.200 -0.009 0.000 0.790 117 S HN 0.474 nan 8.310 nan 0.000 0.504 118 T N 3.143 117.677 114.554 -0.034 0.000 2.684 118 T HA -0.053 4.297 4.350 0.000 0.000 0.267 118 T C 1.538 176.139 174.700 -0.166 0.000 1.036 118 T CA 1.621 63.670 62.100 -0.085 0.000 1.148 118 T CB -0.516 68.325 68.868 -0.045 0.000 0.863 118 T HN 0.325 nan 8.240 nan 0.000 0.436 119 L N 1.230 122.378 121.223 -0.126 0.000 2.141 119 L HA 0.015 4.355 4.340 0.000 0.000 0.209 119 L C 2.418 179.213 176.870 -0.124 0.000 1.094 119 L CA 1.530 56.286 54.840 -0.140 0.000 0.763 119 L CB -0.404 41.599 42.059 -0.094 0.000 0.908 119 L HN 0.107 nan 8.230 nan 0.000 0.437 120 R N -0.472 119.970 120.500 -0.097 0.000 2.066 120 R HA -0.082 4.258 4.340 0.000 0.000 0.232 120 R C 2.277 178.523 176.300 -0.090 0.000 1.131 120 R CA 1.772 57.825 56.100 -0.079 0.000 0.955 120 R CB -0.688 29.572 30.300 -0.067 0.000 0.851 120 R HN 0.382 nan 8.270 nan 0.000 0.432 121 I N 1.091 121.584 120.570 -0.128 0.000 2.208 121 I HA -0.287 3.883 4.170 0.000 0.000 0.245 121 I C 2.428 178.471 176.117 -0.124 0.000 1.097 121 I CA 1.429 62.643 61.300 -0.143 0.000 1.363 121 I CB -0.295 37.609 38.000 -0.159 0.000 1.051 121 I HN 0.082 nan 8.210 nan 0.000 0.413 122 I N 0.333 120.775 120.570 -0.212 0.000 2.226 122 I HA -0.259 3.911 4.170 0.000 0.000 0.245 122 I C 2.495 178.528 176.117 -0.140 0.000 1.100 122 I CA 1.218 62.365 61.300 -0.256 0.000 1.374 122 I CB -0.279 37.463 38.000 -0.430 0.000 1.057 122 I HN 0.177 nan 8.210 nan 0.000 0.413 123 E N -0.205 119.931 120.200 -0.107 0.000 2.072 123 E HA -0.158 4.192 4.350 0.000 0.000 0.191 123 E C 1.050 177.623 176.600 -0.046 0.000 0.985 123 E CA 0.796 57.153 56.400 -0.072 0.000 0.801 123 E CB -0.606 29.060 29.700 -0.057 0.000 0.750 123 E HN 0.511 nan 8.360 nan 0.000 0.452 127 N N 1.609 120.212 118.700 -0.161 0.000 2.142 127 N HA -0.111 4.629 4.740 0.000 0.000 0.186 127 N C 1.653 177.049 175.510 -0.191 0.000 1.023 127 N CA 1.188 54.134 53.050 -0.173 0.000 0.852 127 N CB 0.029 38.404 38.487 -0.187 0.000 0.998 127 N HN 0.054 nan 8.380 nan 0.000 0.424 128 L N 1.483 122.559 121.223 -0.245 0.000 2.109 128 L HA 0.022 4.363 4.340 0.000 0.000 0.207 128 L C 1.281 178.080 176.870 -0.119 0.000 1.086 128 L CA 1.710 56.428 54.840 -0.205 0.000 0.760 128 L CB -0.184 41.724 42.059 -0.252 0.000 0.910 128 L HN -0.023 nan 8.230 nan 0.000 0.437 129 E N -0.777 119.362 120.200 -0.102 0.000 2.481 129 E HA 0.021 4.371 4.350 0.000 0.000 0.198 129 E C -0.049 176.489 176.600 -0.102 0.000 1.027 129 E CA 0.209 56.572 56.400 -0.061 0.000 0.900 129 E CB -0.095 29.597 29.700 -0.014 0.000 0.993 129 E HN 0.337 nan 8.360 nan 0.000 0.482 130 D N 0.620 120.928 120.400 -0.154 0.000 2.689 130 D HA -0.210 4.430 4.640 0.000 0.000 0.237 130 D C -0.930 175.141 176.300 -0.383 0.000 1.148 130 D CA 0.241 54.090 54.000 -0.251 0.000 0.656 130 D CB -1.178 39.509 40.800 -0.187 0.000 1.050 130 D HN 0.115 nan 8.370 nan 0.000 0.426 131 L N 1.947 123.003 121.223 -0.277 0.000 2.268 131 L HA 0.305 4.645 4.340 0.000 0.000 0.289 131 L C -0.002 176.732 176.870 -0.226 0.000 1.064 131 L CA -0.436 54.274 54.840 -0.217 0.000 0.824 131 L CB 0.552 42.556 42.059 -0.092 0.000 1.202 131 L HN 0.096 nan 8.230 nan 0.000 0.433 132 H N 4.696 123.751 119.070 -0.024 0.000 2.955 132 H HA 0.621 5.177 4.556 0.000 0.000 0.290 132 H C -0.053 175.256 175.328 -0.033 0.000 1.047 132 H CA 0.449 56.480 56.048 -0.029 0.000 1.484 132 H CB 0.583 30.329 29.762 -0.026 0.000 1.501 132 H HN 0.783 nan 8.280 nan 0.000 0.521 133 A N 3.265 126.121 122.820 0.059 0.000 2.589 133 A HA 0.311 4.632 4.320 0.000 0.000 0.296 133 A C -1.300 176.271 177.584 -0.022 0.000 1.062 133 A CA -1.108 50.932 52.037 0.006 0.000 0.686 133 A CB 1.403 20.395 19.000 -0.014 0.000 1.282 133 A HN 0.619 nan 8.150 nan 0.000 0.404 134 D N 1.446 121.815 120.400 -0.052 0.000 2.249 134 D HA 0.419 5.059 4.640 0.000 0.000 0.246 134 D C -0.364 175.873 176.300 -0.105 0.000 1.114 134 D CA 0.146 54.101 54.000 -0.074 0.000 0.854 134 D CB 1.775 42.523 40.800 -0.087 0.000 1.132 134 D HN 0.188 nan 8.370 nan 0.000 0.461 135 V N 3.587 123.449 119.914 -0.087 0.000 2.383 135 V HA 0.228 4.348 4.120 0.000 0.000 0.275 135 V C 0.355 176.400 176.094 -0.082 0.000 1.036 135 V CA -0.468 61.776 62.300 -0.093 0.000 0.889 135 V CB 0.961 32.734 31.823 -0.084 0.000 0.985 135 V HN 0.283 nan 8.190 nan 0.000 0.459 136 K N 4.118 124.467 120.400 -0.086 0.000 2.413 136 K HA 0.648 4.968 4.320 0.000 0.000 0.257 136 K C -1.239 175.399 176.600 0.064 0.000 0.946 136 K CA -0.641 55.634 56.287 -0.020 0.000 0.823 136 K CB 2.401 34.878 32.500 -0.038 0.000 1.109 136 K HN 0.431 nan 8.250 nan 0.000 0.427 137 V N 4.810 124.751 119.914 0.044 0.000 2.439 137 V HA 0.405 4.526 4.120 0.000 0.000 0.282 137 V C -0.017 176.111 176.094 0.058 0.000 1.039 137 V CA -0.695 61.632 62.300 0.044 0.000 0.913 137 V CB 1.181 33.008 31.823 0.006 0.000 0.983 137 V HN 0.655 nan 8.190 nan 0.000 0.460 138 I N 6.994 127.600 120.570 0.061 0.000 2.382 138 I HA 0.368 4.538 4.170 0.000 0.000 0.285 138 I C -2.334 173.793 176.117 0.017 0.000 1.007 138 I CA -2.036 59.288 61.300 0.039 0.000 1.142 138 I CB 2.189 40.208 38.000 0.031 0.000 1.289 138 I HN 0.427 nan 8.210 nan 0.000 0.453 139 P HA 0.208 nan 4.420 nan 0.000 0.270 139 P C -0.077 177.226 177.300 0.005 0.000 1.223 139 P CA -0.028 63.073 63.100 0.002 0.000 0.785 139 P CB 0.871 32.568 31.700 -0.005 0.000 0.923 140 G N 0.828 109.632 108.800 0.007 0.000 2.725 140 G HA2 0.533 4.493 3.960 0.000 0.000 0.288 140 G HA3 0.533 4.493 3.960 0.000 0.000 0.288 140 G C -1.205 173.694 174.900 -0.002 0.000 1.399 140 G CA -0.640 44.470 45.100 0.017 0.000 0.859 140 G HN 0.311 nan 8.290 nan 0.000 0.479 141 I N 2.169 122.731 120.570 -0.012 0.000 2.452 141 I HA 0.185 4.355 4.170 0.000 0.000 0.287 141 I C 1.451 177.500 176.117 -0.113 0.000 1.079 141 I CA -0.153 61.087 61.300 -0.100 0.000 1.387 141 I CB 0.238 38.107 38.000 -0.219 0.000 1.404 141 I HN 0.584 nan 8.210 nan 0.000 0.522 142 T N 2.596 117.087 114.554 -0.106 0.000 2.849 142 T HA 0.455 4.805 4.350 0.000 0.000 0.284 142 T C 1.323 175.952 174.700 -0.118 0.000 1.004 142 T CA -0.176 61.880 62.100 -0.074 0.000 1.021 142 T CB 1.523 70.359 68.868 -0.053 0.000 1.013 142 T HN 0.603 nan 8.240 nan 0.000 0.527 143 A N 1.366 124.142 122.820 -0.074 0.000 1.940 143 A HA -0.007 4.313 4.320 0.000 0.000 0.219 143 A C 2.370 179.897 177.584 -0.095 0.000 1.176 143 A CA 1.723 53.705 52.037 -0.091 0.000 0.631 143 A CB -1.292 17.672 19.000 -0.060 0.000 0.814 143 A HN 0.781 nan 8.150 nan 0.000 0.446 144 V N -0.202 119.670 119.914 -0.071 0.000 2.287 144 V HA -0.350 3.770 4.120 0.000 0.000 0.248 144 V C 2.608 178.653 176.094 -0.082 0.000 1.053 144 V CA 2.354 64.615 62.300 -0.064 0.000 1.027 144 V CB -0.992 30.802 31.823 -0.049 0.000 0.646 144 V HN 0.656 nan 8.190 nan 0.000 0.447 145 Q N -0.582 119.155 119.800 -0.105 0.000 2.167 145 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 145 Q C 2.316 178.229 176.000 -0.145 0.000 0.970 145 Q CA 1.561 57.292 55.803 -0.119 0.000 0.855 145 Q CB -0.203 28.456 28.738 -0.132 0.000 0.911 145 Q HN 0.580 nan 8.270 nan 0.000 0.438 146 V N 0.816 120.606 119.914 -0.205 0.000 2.358 146 V HA -0.235 3.885 4.120 0.000 0.000 0.246 146 V C 2.123 178.168 176.094 -0.081 0.000 1.047 146 V CA 1.282 63.460 62.300 -0.204 0.000 1.035 146 V CB -0.502 31.144 31.823 -0.294 0.000 0.658 146 V HN 0.314 nan 8.190 nan 0.000 0.452 147 L N 1.074 122.261 121.223 -0.059 0.000 1.989 147 L HA -0.202 4.138 4.340 0.000 0.000 0.211 147 L C 2.738 179.645 176.870 0.061 0.000 1.071 147 L CA 2.934 57.788 54.840 0.024 0.000 0.749 147 L CB -0.913 41.162 42.059 0.027 0.000 0.890 147 L HN 0.589 nan 8.230 nan 0.000 0.431 148 T N -2.999 111.542 114.554 -0.021 0.000 2.821 148 T HA -0.034 4.316 4.350 0.000 0.000 0.267 148 T C 1.871 176.547 174.700 -0.040 0.000 1.046 148 T CA 0.892 62.950 62.100 -0.069 0.000 1.139 148 T CB -0.869 67.930 68.868 -0.115 0.000 0.871 148 T HN 0.387 nan 8.240 nan 0.000 0.454 149 A N 1.900 124.703 122.820 -0.030 0.000 1.898 149 A HA -0.039 4.281 4.320 0.000 0.000 0.216 149 A C 2.465 180.056 177.584 0.012 0.000 1.181 149 A CA 1.184 53.218 52.037 -0.006 0.000 0.620 149 A CB -0.464 18.543 19.000 0.011 0.000 0.819 149 A HN 0.408 nan 8.150 nan 0.000 0.442 150 E N -0.175 120.026 120.200 0.001 0.000 2.150 150 E HA -0.148 4.202 4.350 0.000 0.000 0.193 150 E C 1.578 178.130 176.600 -0.081 0.000 0.985 150 E CA 0.975 57.351 56.400 -0.039 0.000 0.814 150 E CB -0.438 29.213 29.700 -0.081 0.000 0.752 150 E HN 0.716 nan 8.360 nan 0.000 0.466 151 H N -0.354 118.727 119.070 0.018 0.000 2.548 151 H HA 0.088 4.644 4.556 0.000 0.000 0.268 151 H C 0.899 176.217 175.328 -0.016 0.000 0.975 151 H CA 0.893 56.963 56.048 0.036 0.000 1.195 151 H CB 0.357 30.134 29.762 0.026 0.000 1.397 151 H HN 0.249 nan 8.280 nan 0.000 0.572 152 G N 1.909 110.741 108.800 0.052 0.000 2.295 152 G HA2 -0.257 3.704 3.960 0.000 0.000 0.287 152 G HA3 -0.257 3.704 3.960 0.000 0.000 0.287 152 G C 0.363 175.231 174.900 -0.054 0.000 1.055 152 G CA 0.719 45.823 45.100 0.007 0.000 0.922 152 G HN 0.564 nan 8.290 nan 0.000 0.503 153 I N -3.334 117.148 120.570 -0.147 0.000 2.957 153 I HA 0.872 5.042 4.170 0.000 0.000 0.310 153 I C 0.088 176.065 176.117 -0.233 0.000 1.063 153 I CA -1.945 59.188 61.300 -0.278 0.000 1.033 153 I CB 1.454 39.051 38.000 -0.673 0.000 1.230 153 I HN -0.138 nan 8.210 nan 0.000 0.447 154 L N 2.965 124.050 121.223 -0.229 0.000 2.395 154 L HA 0.333 4.674 4.340 0.000 0.000 0.269 154 L C 0.990 177.735 176.870 -0.209 0.000 1.133 154 L CA 0.263 55.001 54.840 -0.170 0.000 0.812 154 L CB 1.172 43.160 42.059 -0.119 0.000 1.125 154 L HN 0.660 nan 8.230 nan 0.000 0.452 155 I N 1.663 122.147 120.570 -0.144 0.000 3.111 155 I HA -0.043 4.127 4.170 0.000 0.000 0.272 155 I C 0.173 176.241 176.117 -0.081 0.000 1.268 155 I CA 0.364 61.592 61.300 -0.121 0.000 1.467 155 I CB -0.251 37.700 38.000 -0.083 0.000 1.087 155 I HN 0.847 nan 8.210 nan 0.000 0.467 156 N N 0.048 118.705 118.700 -0.072 0.000 2.329 156 N HA 0.299 5.040 4.740 0.000 0.000 0.282 156 N C -1.012 174.475 175.510 -0.038 0.000 1.198 156 N CA -0.792 52.235 53.050 -0.037 0.000 0.790 156 N CB 1.344 39.818 38.487 -0.022 0.000 1.579 156 N HN -0.053 nan 8.380 nan 0.000 0.475 157 R N 0.195 120.686 120.500 -0.016 0.000 2.583 157 R HA 0.417 4.758 4.340 0.000 0.000 0.268 157 R C 0.360 176.655 176.300 -0.009 0.000 1.101 157 R CA -0.706 55.387 56.100 -0.011 0.000 1.180 157 R CB 0.783 31.085 30.300 0.003 0.000 1.128 157 R HN 0.517 nan 8.270 nan 0.000 0.568 158 I N 1.798 122.363 120.570 -0.008 0.000 2.828 158 I HA -0.150 4.021 4.170 0.000 0.000 0.292 158 I C 1.367 177.482 176.117 -0.003 0.000 1.206 158 I CA 1.317 62.612 61.300 -0.007 0.000 1.420 158 I CB 0.066 38.062 38.000 -0.006 0.000 1.368 158 I HN 0.996 nan 8.210 nan 0.000 0.556 159 G N 4.182 112.980 108.800 -0.003 0.000 2.168 159 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 159 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 159 G C 0.221 175.123 174.900 0.004 0.000 0.977 159 G CA 0.280 45.379 45.100 -0.000 0.000 0.659 159 G HN 0.710 nan 8.290 nan 0.000 0.533 160 E N 0.549 120.751 120.200 0.005 0.000 2.301 160 E HA 0.645 4.995 4.350 0.000 0.000 0.275 160 E C 0.932 177.542 176.600 0.016 0.000 1.030 160 E CA -0.148 56.260 56.400 0.012 0.000 0.852 160 E CB 0.730 30.439 29.700 0.015 0.000 1.060 160 E HN 0.640 nan 8.360 nan 0.000 0.401 161 A N 4.007 126.843 122.820 0.027 0.000 2.366 161 A HA 0.344 4.664 4.320 0.000 0.000 0.249 161 A C -0.306 177.309 177.584 0.051 0.000 1.084 161 A CA -0.083 51.977 52.037 0.038 0.000 0.794 161 A CB 0.237 19.267 19.000 0.051 0.000 1.034 161 A HN 0.632 nan 8.150 nan 0.000 0.491 162 I N 0.770 121.373 120.570 0.054 0.000 2.410 162 I HA 0.237 4.407 4.170 0.000 0.000 0.286 162 I C -0.512 175.660 176.117 0.091 0.000 1.009 162 I CA -0.114 61.221 61.300 0.057 0.000 1.111 162 I CB 1.667 39.675 38.000 0.014 0.000 1.262 162 I HN 0.769 nan 8.210 nan 0.000 0.443 163 H N 6.887 125.969 119.070 0.019 0.000 2.541 163 H HA 0.598 5.155 4.556 0.000 0.000 0.316 163 H C -0.928 174.417 175.328 0.029 0.000 1.043 163 H CA -0.322 55.741 56.048 0.025 0.000 1.232 163 H CB 0.853 30.635 29.762 0.033 0.000 1.406 163 H HN 0.439 nan 8.280 nan 0.000 0.469 164 I N 4.809 125.227 120.570 -0.253 0.000 2.336 164 I HA 0.339 4.509 4.170 0.000 0.000 0.292 164 I C 0.377 176.412 176.117 -0.136 0.000 0.991 164 I CA -0.267 60.962 61.300 -0.117 0.000 1.227 164 I CB 1.695 39.660 38.000 -0.059 0.000 1.366 164 I HN 0.563 nan 8.210 nan 0.000 0.466 165 T N 2.995 117.545 114.554 -0.006 0.000 2.645 165 T HA 0.502 4.853 4.350 0.000 0.000 0.300 165 T C -0.688 173.990 174.700 -0.036 0.000 1.210 165 T CA -0.362 61.758 62.100 0.033 0.000 1.034 165 T CB 1.765 70.681 68.868 0.080 0.000 1.537 165 T HN 0.727 nan 8.240 nan 0.000 0.492 166 T N -1.176 113.338 114.554 -0.068 0.000 2.952 166 T HA 0.595 4.945 4.350 0.000 0.000 0.286 166 T C 1.553 176.222 174.700 -0.051 0.000 1.024 166 T CA 0.092 62.099 62.100 -0.154 0.000 1.029 166 T CB 1.113 69.857 68.868 -0.206 0.000 1.094 166 T HN 0.750 nan 8.240 nan 0.000 0.515 167 G N 0.321 109.100 108.800 -0.035 0.000 2.440 167 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 167 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 167 G C 1.486 176.405 174.900 0.030 0.000 1.154 167 G CA 0.846 45.971 45.100 0.042 0.000 0.767 167 G HN 0.873 nan 8.290 nan 0.000 0.552 168 R N 0.354 120.856 120.500 0.002 0.000 2.091 168 R HA -0.095 4.245 4.340 0.000 0.000 0.238 168 R C 2.055 178.368 176.300 0.022 0.000 1.136 168 R CA 1.630 57.735 56.100 0.007 0.000 0.959 168 R CB -0.243 30.054 30.300 -0.004 0.000 0.856 168 R HN 0.250 nan 8.270 nan 0.000 0.437 169 N N 0.680 119.396 118.700 0.028 0.000 2.457 169 N HA -0.114 4.627 4.740 0.000 0.000 0.180 169 N C 1.500 177.052 175.510 0.070 0.000 1.050 169 N CA 0.415 53.497 53.050 0.053 0.000 0.906 169 N CB -0.161 38.371 38.487 0.075 0.000 0.968 169 N HN 0.167 nan 8.380 nan 0.000 0.445 170 L N 2.029 123.296 121.223 0.072 0.000 2.012 170 L HA -0.039 4.301 4.340 0.000 0.000 0.210 170 L C -0.939 175.977 176.870 0.077 0.000 1.073 170 L CA 1.997 56.893 54.840 0.094 0.000 0.748 170 L CB -1.417 40.717 42.059 0.124 0.000 0.891 170 L HN 0.039 nan 8.230 nan 0.000 0.431 171 P HA -0.139 nan 4.420 nan 0.000 0.219 171 P C 0.858 178.180 177.300 0.038 0.000 1.146 171 P CA 1.315 64.441 63.100 0.044 0.000 0.808 171 P CB 0.035 31.753 31.700 0.030 0.000 0.779 172 E N -1.918 118.305 120.200 0.039 0.000 2.479 172 E HA 0.044 4.394 4.350 0.000 0.000 0.193 172 E C 0.206 176.823 176.600 0.029 0.000 1.049 172 E CA 0.292 56.712 56.400 0.033 0.000 0.870 172 E CB -0.645 29.076 29.700 0.035 0.000 0.944 172 E HN 0.153 nan 8.360 nan 0.000 0.492 173 T N 1.293 115.867 114.554 0.032 0.000 2.884 173 T HA 0.182 4.532 4.350 0.000 0.000 0.298 173 T C 0.363 175.044 174.700 -0.032 0.000 0.998 173 T CA -0.448 61.650 62.100 -0.003 0.000 1.124 173 T CB 0.988 69.867 68.868 0.019 0.000 0.931 173 T HN 0.199 nan 8.240 nan 0.000 0.531 174 S N 2.137 117.791 115.700 -0.077 0.000 2.573 174 S HA 0.265 4.735 4.470 0.000 0.000 0.277 174 S C 1.735 176.311 174.600 -0.041 0.000 1.346 174 S CA -0.381 57.787 58.200 -0.053 0.000 1.034 174 S CB 0.549 63.711 63.200 -0.064 0.000 0.879 174 S HN 0.804 nan 8.310 nan 0.000 0.528 175 A N 2.428 125.242 122.820 -0.011 0.000 1.940 175 A HA -0.144 4.176 4.320 0.000 0.000 0.219 175 A C 2.198 179.782 177.584 0.000 0.000 1.176 175 A CA 1.870 53.911 52.037 0.007 0.000 0.631 175 A CB -0.874 18.137 19.000 0.019 0.000 0.814 175 A HN 0.967 nan 8.150 nan 0.000 0.446 176 K N -0.580 119.811 120.400 -0.015 0.000 2.026 176 K HA -0.208 4.112 4.320 0.000 0.000 0.208 176 K C 1.346 177.928 176.600 -0.031 0.000 1.048 176 K CA 1.777 58.055 56.287 -0.015 0.000 0.929 176 K CB -0.226 32.263 32.500 -0.019 0.000 0.713 176 K HN 0.363 nan 8.250 nan 0.000 0.439 177 D N 0.273 120.617 120.400 -0.093 0.000 2.178 177 D HA -0.104 4.536 4.640 0.000 0.000 0.202 177 D C 1.688 177.954 176.300 -0.055 0.000 0.974 177 D CA 0.921 54.825 54.000 -0.161 0.000 0.841 177 D CB -0.040 40.449 40.800 -0.518 0.000 0.953 177 D HN 0.207 nan 8.370 nan 0.000 0.478 178 R N 0.404 120.892 120.500 -0.021 0.000 2.357 178 R HA 0.079 4.419 4.340 0.000 0.000 0.202 178 R C 1.936 178.283 176.300 0.079 0.000 1.047 178 R CA 0.159 56.290 56.100 0.053 0.000 1.034 178 R CB 0.089 30.425 30.300 0.061 0.000 0.875 178 R HN 0.171 nan 8.270 nan 0.000 0.473 179 R N 0.135 120.671 120.500 0.060 0.000 2.148 179 R HA -0.055 4.286 4.340 0.000 0.000 0.227 179 R C 0.225 176.583 176.300 0.096 0.000 1.103 179 R CA 0.855 56.999 56.100 0.073 0.000 0.983 179 R CB -0.084 30.246 30.300 0.051 0.000 0.874 179 R HN 0.033 nan 8.270 nan 0.000 0.451 180 N N -0.342 118.417 118.700 0.099 0.000 2.793 180 N HA 0.072 4.812 4.740 0.000 0.000 0.251 180 N C -2.188 173.397 175.510 0.126 0.000 1.308 180 N CA -0.326 52.792 53.050 0.113 0.000 0.781 180 N CB 1.098 39.635 38.487 0.083 0.000 1.439 180 N HN 0.029 nan 8.380 nan 0.000 0.562 181 C N 3.582 122.968 119.300 0.143 0.000 2.446 181 C HA 0.699 5.159 4.460 0.000 0.000 0.329 181 C C -0.796 174.254 174.990 0.101 0.000 1.166 181 C CA -0.306 58.803 59.018 0.151 0.000 1.341 181 C CB 0.204 28.046 27.740 0.171 0.000 1.970 181 C HN 0.432 nan 8.230 nan 0.000 0.452 182 V N 7.123 127.065 119.914 0.047 0.000 2.439 182 V HA 0.594 4.714 4.120 0.000 0.000 0.282 182 V C 0.285 176.313 176.094 -0.110 0.000 1.039 182 V CA -0.082 62.200 62.300 -0.029 0.000 0.913 182 V CB 1.418 33.228 31.823 -0.022 0.000 0.983 182 V HN 0.780 nan 8.190 nan 0.000 0.460 186 D N 0.826 121.259 120.400 0.054 0.000 2.380 186 D HA 0.361 5.001 4.640 0.000 0.000 0.230 186 D C 1.231 177.607 176.300 0.127 0.000 1.154 186 D CA 0.190 54.266 54.000 0.128 0.000 0.859 186 D CB 1.877 42.870 40.800 0.322 0.000 1.045 186 D HN 0.258 nan 8.370 nan 0.000 0.495 187 G N 3.326 112.168 108.800 0.071 0.000 2.813 187 G HA2 -0.041 3.919 3.960 0.000 0.000 0.209 187 G HA3 -0.041 3.919 3.960 0.000 0.000 0.209 187 G C 0.798 175.725 174.900 0.044 0.000 1.150 187 G CA 0.366 45.504 45.100 0.065 0.000 0.785 187 G HN 0.384 nan 8.290 nan 0.000 0.535 188 K N -0.902 119.505 120.400 0.012 0.000 2.041 188 K HA 0.489 4.809 4.320 0.000 0.000 0.277 188 K C -0.089 176.396 176.600 -0.192 0.000 0.965 188 K CA 0.006 56.250 56.287 -0.072 0.000 1.138 188 K CB 0.630 33.079 32.500 -0.085 0.000 3.194 188 K HN -0.001 nan 8.250 nan 0.000 1.085 189 T N -1.844 112.459 114.554 -0.419 0.000 3.734 189 T HA 0.407 4.757 4.350 0.000 0.000 0.238 189 T C 0.414 174.503 174.700 -1.017 0.000 1.205 189 T CA -0.498 60.928 62.100 -1.123 0.000 1.606 189 T CB 0.696 68.884 68.868 -1.133 0.000 0.832 189 T HN 0.448 nan 8.240 nan 0.000 0.655 190 A N 0.979 123.539 122.820 -0.433 0.000 2.121 190 A HA 0.121 4.441 4.320 0.000 0.000 0.218 190 A C 1.745 179.323 177.584 -0.011 0.000 1.154 190 A CA 1.033 53.002 52.037 -0.113 0.000 0.679 190 A CB -1.051 18.013 19.000 0.107 0.000 0.795 190 A HN 1.030 nan 8.150 nan 0.000 0.458 191 W N -0.213 121.115 121.300 0.045 0.000 2.350 191 W HA -0.200 4.460 4.660 0.000 0.000 0.289 191 W C 1.527 178.039 176.519 -0.011 0.000 1.215 191 W CA 1.190 58.532 57.345 -0.005 0.000 1.236 191 W CB -0.645 28.691 29.460 -0.208 0.000 1.130 191 W HN 0.217 nan 8.180 nan 0.000 0.541 192 Q N 0.985 120.626 119.800 -0.265 0.000 2.224 192 Q HA -0.141 4.200 4.340 0.000 0.000 0.203 192 Q C 1.376 177.369 176.000 -0.012 0.000 0.970 192 Q CA 1.722 57.467 55.803 -0.096 0.000 0.865 192 Q CB -0.559 28.021 28.738 -0.264 0.000 0.922 192 Q HN 0.510 nan 8.270 nan 0.000 0.445 193 D N -0.318 120.062 120.400 -0.034 0.000 2.323 193 D HA -0.059 4.581 4.640 0.000 0.000 0.209 193 D C 1.724 178.053 176.300 0.049 0.000 0.973 193 D CA 0.739 54.739 54.000 -0.000 0.000 0.874 193 D CB 0.574 41.361 40.800 -0.021 0.000 0.930 193 D HN 0.245 nan 8.370 nan 0.000 0.521 194 V N -2.783 117.182 119.914 0.084 0.000 3.502 194 V HA 0.514 4.635 4.120 0.000 0.000 0.288 194 V C 0.854 177.007 176.094 0.098 0.000 1.461 194 V CA -0.371 61.985 62.300 0.094 0.000 1.029 194 V CB -0.080 31.809 31.823 0.111 0.000 0.843 194 V HN -0.015 nan 8.190 nan 0.000 0.438 195 A N 2.103 124.989 122.820 0.110 0.000 2.445 195 A HA 0.595 4.915 4.320 0.000 0.000 0.242 195 A C 0.717 178.295 177.584 -0.010 0.000 1.075 195 A CA 0.828 52.888 52.037 0.038 0.000 0.777 195 A CB 0.051 19.063 19.000 0.020 0.000 1.013 195 A HN 0.890 nan 8.150 nan 0.000 0.493 196 T N -1.350 113.133 114.554 -0.119 0.000 2.870 196 T HA 0.428 4.778 4.350 0.000 0.000 0.277 196 T C 0.965 175.375 174.700 -0.483 0.000 1.000 196 T CA 0.186 62.203 62.100 -0.138 0.000 0.982 196 T CB 0.875 69.741 68.868 -0.003 0.000 1.249 196 T HN 0.764 nan 8.240 nan 0.000 0.589 197 E N -0.253 119.754 120.200 -0.322 0.000 2.265 197 E HA -0.220 4.130 4.350 0.000 0.000 0.196 197 E C 1.162 177.534 176.600 -0.380 0.000 0.996 197 E CA 1.146 57.322 56.400 -0.372 0.000 0.832 197 E CB -0.376 29.134 29.700 -0.316 0.000 0.756 197 E HN 0.705 nan 8.360 nan 0.000 0.491 198 H N 0.517 119.582 119.070 -0.008 0.000 2.575 198 H HA 0.159 4.715 4.556 0.000 0.000 0.267 198 H C 0.095 175.568 175.328 0.242 0.000 0.966 198 H CA 0.560 56.696 56.048 0.145 0.000 1.165 198 H CB 0.369 30.190 29.762 0.098 0.000 1.433 198 H HN 0.045 nan 8.280 nan 0.000 0.544 199 T N 1.965 116.625 114.554 0.177 0.000 2.799 199 T HA 0.086 4.436 4.350 0.000 0.000 0.296 199 T C -0.151 174.566 174.700 0.029 0.000 0.947 199 T CA 0.166 62.326 62.100 0.100 0.000 1.141 199 T CB 0.679 69.553 68.868 0.011 0.000 0.891 199 T HN 0.167 nan 8.240 nan 0.000 0.533 203 W N 2.900 124.228 121.300 0.048 0.000 2.844 203 W HA 0.763 5.423 4.660 0.000 0.000 0.340 203 W C -0.650 175.998 176.519 0.215 0.000 1.093 203 W CA -0.299 57.084 57.345 0.063 0.000 1.212 203 W CB 2.154 31.461 29.460 -0.255 0.000 1.422 203 W HN 0.470 nan 8.180 nan 0.000 0.515 204 G N 1.855 110.311 108.800 -0.574 0.000 2.742 204 G HA2 0.717 4.677 3.960 0.000 0.000 0.296 204 G HA3 0.717 4.677 3.960 0.000 0.000 0.296 204 G C -2.161 172.071 174.900 -1.112 0.000 1.436 204 G CA -0.445 44.263 45.100 -0.654 0.000 0.928 204 G HN 0.921 nan 8.290 nan 0.000 0.520 205 A N 0.487 122.748 122.820 -0.931 0.000 2.401 205 A HA 0.821 5.141 4.320 0.000 0.000 0.310 205 A C -0.083 177.238 177.584 -0.439 0.000 1.075 205 A CA -0.652 50.877 52.037 -0.846 0.000 0.746 205 A CB 0.516 18.945 19.000 -0.950 0.000 1.277 205 A HN 1.675 nan 8.150 nan 0.000 0.425 206 F N -0.676 119.125 119.950 -0.249 0.000 3.090 206 F HA -0.189 4.339 4.527 0.000 0.000 0.282 206 F C 0.318 176.046 175.800 -0.120 0.000 0.923 206 F CA 0.222 58.108 58.000 -0.191 0.000 0.977 206 F CB -2.214 36.622 39.000 -0.273 0.000 0.954 206 F HN 0.494 nan 8.300 nan 0.000 0.695 207 L N 0.367 121.575 121.223 -0.025 0.000 2.525 207 L HA 0.334 4.674 4.340 0.000 0.000 0.278 207 L C 1.601 178.520 176.870 0.083 0.000 1.218 207 L CA 1.149 55.985 54.840 -0.006 0.000 0.878 207 L CB 0.242 42.260 42.059 -0.069 0.000 1.127 207 L HN 0.633 nan 8.230 nan 0.000 0.492 208 G N 1.095 109.985 108.800 0.151 0.000 2.299 208 G HA2 -0.298 3.663 3.960 0.000 0.000 0.237 208 G HA3 -0.298 3.663 3.960 0.000 0.000 0.237 208 G C 0.374 175.381 174.900 0.178 0.000 1.027 208 G CA 0.268 45.550 45.100 0.304 0.000 0.619 208 G HN 0.796 nan 8.290 nan 0.000 0.513 209 T N -1.701 112.926 114.554 0.121 0.000 2.881 209 T HA 0.636 4.986 4.350 0.000 0.000 0.278 209 T C 1.035 175.762 174.700 0.045 0.000 0.982 209 T CA 0.515 62.662 62.100 0.078 0.000 0.989 209 T CB 1.732 70.639 68.868 0.065 0.000 1.058 209 T HN 0.212 nan 8.240 nan 0.000 0.529 210 E N 0.105 120.318 120.200 0.021 0.000 2.409 210 E HA -0.118 4.233 4.350 0.000 0.000 0.198 210 E C 1.722 178.319 176.600 -0.006 0.000 1.024 210 E CA 0.761 57.165 56.400 0.008 0.000 0.861 210 E CB -0.025 29.677 29.700 0.003 0.000 0.788 210 E HN 0.652 nan 8.360 nan 0.000 0.521 211 Q N 0.369 120.147 119.800 -0.036 0.000 2.360 211 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 211 Q C 0.292 176.306 176.000 0.022 0.000 0.915 211 Q CA -0.033 55.715 55.803 -0.091 0.000 0.943 211 Q CB 0.263 28.765 28.738 -0.393 0.000 1.064 211 Q HN 0.182 nan 8.270 nan 0.000 0.511 212 Q N 1.035 120.875 119.800 0.067 0.000 2.310 212 Q HA 0.033 4.373 4.340 0.000 0.000 0.315 212 Q C -1.085 174.974 176.000 0.098 0.000 1.081 212 Q CA 0.354 56.214 55.803 0.094 0.000 0.981 212 Q CB 0.521 29.291 28.738 0.053 0.000 1.184 212 Q HN 0.025 nan 8.270 nan 0.000 0.389 213 V N 6.154 126.132 119.914 0.107 0.000 2.577 213 V HA 0.452 4.572 4.120 0.000 0.000 0.303 213 V C -0.424 175.751 176.094 0.137 0.000 1.042 213 V CA -0.727 61.665 62.300 0.154 0.000 0.872 213 V CB 1.647 33.637 31.823 0.278 0.000 0.998 213 V HN 0.709 nan 8.190 nan 0.000 0.423 214 L N 5.313 126.632 121.223 0.160 0.000 2.346 214 L HA 0.802 5.142 4.340 0.000 0.000 0.274 214 L C -0.332 176.735 176.870 0.329 0.000 1.007 214 L CA -0.774 54.184 54.840 0.197 0.000 0.818 214 L CB 2.078 44.100 42.059 -0.062 0.000 1.284 214 L HN 0.485 nan 8.230 nan 0.000 0.424 215 R N 2.490 123.275 120.500 0.476 0.000 2.698 215 R HA 0.617 4.957 4.340 0.000 0.000 0.275 215 R C -1.359 175.056 176.300 0.192 0.000 1.001 215 R CA -0.925 55.323 56.100 0.247 0.000 0.896 215 R CB 2.885 33.197 30.300 0.020 0.000 1.218 215 R HN 0.715 nan 8.270 nan 0.000 0.462 216 K N -0.559 119.832 120.400 -0.014 0.000 2.532 216 K HA 0.839 5.159 4.320 0.000 0.000 0.265 216 K C -0.542 175.760 176.600 -0.496 0.000 0.948 216 K CA -0.819 55.280 56.287 -0.313 0.000 0.842 216 K CB 2.607 34.980 32.500 -0.212 0.000 1.392 216 K HN 0.702 nan 8.250 nan 0.000 0.436 217 G N 0.530 108.670 108.800 -1.099 0.000 2.356 217 G HA2 0.118 4.078 3.960 0.000 0.000 0.300 217 G HA3 0.118 4.078 3.960 0.000 0.000 0.300 217 G C -1.918 172.118 174.900 -1.441 0.000 1.331 217 G CA -1.163 43.252 45.100 -1.141 0.000 0.905 217 G HN 0.410 nan 8.290 nan 0.000 0.587 218 Y N -0.047 119.819 120.300 -0.723 0.000 2.597 218 Y HA 0.223 4.773 4.550 0.000 0.000 0.336 218 Y C 2.165 177.855 175.900 -0.350 0.000 1.216 218 Y CA 0.608 58.448 58.100 -0.433 0.000 1.463 218 Y CB 1.198 39.571 38.460 -0.144 0.000 1.303 218 Y HN 0.279 nan 8.280 nan 0.000 0.576 219 V N 2.077 121.895 119.914 -0.159 0.000 2.407 219 V HA -0.313 3.807 4.120 0.000 0.000 0.248 219 V C 1.622 177.777 176.094 0.101 0.000 1.055 219 V CA 1.889 64.136 62.300 -0.089 0.000 1.049 219 V CB -0.674 31.130 31.823 -0.032 0.000 0.662 219 V HN 0.797 nan 8.190 nan 0.000 0.455 220 H N -0.593 118.482 119.070 0.008 0.000 2.563 220 H HA 0.027 4.584 4.556 0.000 0.000 0.272 220 H C 2.105 177.413 175.328 -0.032 0.000 1.005 220 H CA 0.992 57.031 56.048 -0.015 0.000 1.171 220 H CB 0.030 29.771 29.762 -0.034 0.000 1.351 220 H HN 0.642 nan 8.280 nan 0.000 0.602 221 E N 0.549 120.795 120.200 0.077 0.000 2.132 221 E HA 0.001 4.351 4.350 0.000 0.000 0.193 221 E C 1.675 178.251 176.600 -0.041 0.000 0.951 221 E CA 0.502 56.908 56.400 0.009 0.000 0.843 221 E CB 0.300 30.006 29.700 0.010 0.000 0.807 221 E HN 0.485 nan 8.360 nan 0.000 0.467 222 I N -3.137 117.375 120.570 -0.097 0.000 4.139 222 I HA 0.475 4.645 4.170 0.000 0.000 0.335 222 I C 1.917 177.932 176.117 -0.170 0.000 1.327 222 I CA 0.263 61.465 61.300 -0.164 0.000 1.112 222 I CB 0.550 38.390 38.000 -0.268 0.000 1.058 222 I HN 0.058 nan 8.210 nan 0.000 0.396 223 G N 1.762 110.513 108.800 -0.081 0.000 2.446 223 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 223 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 223 G C 1.719 176.729 174.900 0.184 0.000 1.168 223 G CA 1.091 46.236 45.100 0.076 0.000 0.771 223 G HN 0.540 nan 8.290 nan 0.000 0.551 224 A N 0.261 123.121 122.820 0.066 0.000 1.930 224 A HA -0.039 4.281 4.320 0.000 0.000 0.217 224 A C 2.343 179.919 177.584 -0.012 0.000 1.175 224 A CA 1.883 53.936 52.037 0.025 0.000 0.627 224 A CB -0.399 18.596 19.000 -0.010 0.000 0.815 224 A HN 0.463 nan 8.150 nan 0.000 0.443 225 Q N -0.493 119.274 119.800 -0.056 0.000 2.084 225 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 225 Q C 2.069 177.978 176.000 -0.152 0.000 0.978 225 Q CA 1.730 57.477 55.803 -0.094 0.000 0.844 225 Q CB -0.339 28.334 28.738 -0.109 0.000 0.898 225 Q HN 0.491 nan 8.270 nan 0.000 0.426 226 V N 0.771 120.540 119.914 -0.241 0.000 2.548 226 V HA -0.216 3.904 4.120 0.000 0.000 0.249 226 V C 2.203 178.188 176.094 -0.181 0.000 1.055 226 V CA 1.522 63.535 62.300 -0.478 0.000 1.065 226 V CB -0.885 30.337 31.823 -1.002 0.000 0.681 226 V HN 0.378 nan 8.190 nan 0.000 0.462 227 A N 0.159 123.045 122.820 0.110 0.000 1.902 227 A HA -0.258 4.063 4.320 0.000 0.000 0.217 227 A C 2.164 179.754 177.584 0.010 0.000 1.181 227 A CA 2.023 54.126 52.037 0.110 0.000 0.623 227 A CB -0.417 18.588 19.000 0.009 0.000 0.818 227 A HN 0.624 nan 8.150 nan 0.000 0.443 228 E N -0.733 119.454 120.200 -0.022 0.000 2.047 228 E HA -0.154 4.197 4.350 0.000 0.000 0.191 228 E C 1.948 178.539 176.600 -0.015 0.000 0.987 228 E CA 1.141 57.528 56.400 -0.021 0.000 0.799 228 E CB -0.275 29.407 29.700 -0.029 0.000 0.752 228 E HN 0.491 nan 8.360 nan 0.000 0.449 229 L N 1.829 123.020 121.223 -0.053 0.000 2.042 229 L HA -0.207 4.133 4.340 0.000 0.000 0.210 229 L C 2.196 179.094 176.870 0.045 0.000 1.076 229 L CA 1.919 56.740 54.840 -0.032 0.000 0.749 229 L CB -0.293 41.686 42.059 -0.133 0.000 0.893 229 L HN -0.072 nan 8.230 nan 0.000 0.432 230 K N -1.388 119.035 120.400 0.039 0.000 2.057 230 K HA -0.228 4.092 4.320 0.000 0.000 0.207 230 K C 2.253 178.939 176.600 0.142 0.000 1.049 230 K CA 1.368 57.765 56.287 0.182 0.000 0.931 230 K CB -0.191 32.468 32.500 0.266 0.000 0.714 230 K HN 0.343 nan 8.250 nan 0.000 0.440 231 Q N 1.161 121.013 119.800 0.086 0.000 2.079 231 Q HA -0.176 4.165 4.340 0.000 0.000 0.200 231 Q C 1.941 177.985 176.000 0.074 0.000 0.974 231 Q CA 1.704 57.548 55.803 0.069 0.000 0.840 231 Q CB -0.087 28.672 28.738 0.035 0.000 0.898 231 Q HN 0.467 nan 8.270 nan 0.000 0.430 232 Q N -0.153 119.687 119.800 0.067 0.000 2.061 232 Q HA -0.148 4.193 4.340 0.000 0.000 0.204 232 Q C 2.321 178.380 176.000 0.098 0.000 0.984 232 Q CA 1.600 57.441 55.803 0.063 0.000 0.846 232 Q CB -0.175 28.592 28.738 0.049 0.000 0.902 232 Q HN 0.331 nan 8.270 nan 0.000 0.421 233 L N 0.028 121.348 121.223 0.163 0.000 2.093 233 L HA -0.165 4.176 4.340 0.000 0.000 0.208 233 L C 2.669 179.698 176.870 0.264 0.000 1.085 233 L CA 1.046 56.053 54.840 0.277 0.000 0.755 233 L CB -0.404 41.886 42.059 0.385 0.000 0.904 233 L HN 0.189 nan 8.230 nan 0.000 0.435 234 R N -0.229 120.379 120.500 0.180 0.000 2.081 234 R HA -0.144 4.196 4.340 0.000 0.000 0.235 234 R C 2.223 178.595 176.300 0.121 0.000 1.131 234 R CA 1.941 58.131 56.100 0.150 0.000 0.960 234 R CB -0.230 30.149 30.300 0.132 0.000 0.856 234 R HN 0.264 nan 8.270 nan 0.000 0.436 235 T N 0.715 115.322 114.554 0.089 0.000 2.708 235 T HA -0.184 4.166 4.350 0.000 0.000 0.266 235 T C 1.571 176.289 174.700 0.030 0.000 1.037 235 T CA 1.605 63.739 62.100 0.057 0.000 1.146 235 T CB -0.197 68.694 68.868 0.039 0.000 0.865 235 T HN 0.432 nan 8.240 nan 0.000 0.435 236 E N 0.245 120.446 120.200 0.002 0.000 2.031 236 E HA -0.206 4.145 4.350 0.000 0.000 0.193 236 E C 2.023 178.521 176.600 -0.170 0.000 0.994 236 E CA 1.211 57.546 56.400 -0.108 0.000 0.800 236 E CB -0.065 29.525 29.700 -0.184 0.000 0.752 236 E HN 0.609 nan 8.360 nan 0.000 0.447 237 H N -1.795 117.219 119.070 -0.093 0.000 2.544 237 H HA 0.100 4.656 4.556 0.000 0.000 0.269 237 H C 1.449 176.751 175.328 -0.043 0.000 0.970 237 H CA 0.977 56.912 56.048 -0.189 0.000 1.219 237 H CB 1.165 30.617 29.762 -0.516 0.000 1.421 237 H HN 0.507 nan 8.280 nan 0.000 0.555 238 G N 0.320 109.212 108.800 0.153 0.000 2.213 238 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 238 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 238 G C 0.054 175.189 174.900 0.392 0.000 0.991 238 G CA 0.344 45.598 45.100 0.257 0.000 0.629 238 G HN 0.464 nan 8.290 nan 0.000 0.517 239 W N -1.338 120.082 121.300 0.199 0.000 2.982 239 W HA 0.786 5.446 4.660 0.000 0.000 0.344 239 W C -1.424 175.240 176.519 0.241 0.000 1.215 239 W CA -0.987 56.460 57.345 0.171 0.000 1.182 239 W CB 0.436 29.973 29.460 0.129 0.000 1.437 239 W HN 0.513 nan 8.180 nan 0.000 0.570 243 T N 0.571 114.982 114.554 -0.238 0.000 2.933 243 T HA 0.718 5.068 4.350 0.000 0.000 0.305 243 T C -1.253 173.451 174.700 0.007 0.000 1.092 243 T CA -0.755 61.286 62.100 -0.099 0.000 1.008 243 T CB 1.116 69.918 68.868 -0.110 0.000 1.102 243 T HN 0.505 nan 8.240 nan 0.000 0.469 244 Y N 0.326 120.634 120.300 0.013 0.000 2.597 244 Y HA 0.847 5.397 4.550 0.000 0.000 0.340 244 Y C -1.829 174.149 175.900 0.130 0.000 1.097 244 Y CA -1.653 56.502 58.100 0.093 0.000 1.037 244 Y CB 1.421 39.999 38.460 0.196 0.000 1.305 244 Y HN 0.660 nan 8.280 nan 0.000 0.463 245 L N 3.391 124.821 121.223 0.344 0.000 2.356 245 L HA 0.653 4.993 4.340 0.000 0.000 0.277 245 L C -1.735 175.382 176.870 0.412 0.000 0.996 245 L CA -0.777 54.237 54.840 0.289 0.000 0.822 245 L CB 1.437 43.632 42.059 0.227 0.000 1.256 245 L HN 0.756 nan 8.230 nan 0.000 0.413 246 L N 5.358 126.779 121.223 0.330 0.000 2.317 246 L HA 0.643 4.983 4.340 0.000 0.000 0.281 246 L C -0.408 176.621 176.870 0.265 0.000 1.024 246 L CA -0.585 54.425 54.840 0.284 0.000 0.810 246 L CB 1.801 44.021 42.059 0.268 0.000 1.240 246 L HN 0.618 nan 8.230 nan 0.000 0.427 247 R N 1.692 122.348 120.500 0.259 0.000 2.574 247 R HA 0.306 4.646 4.340 0.000 0.000 0.288 247 R C -1.102 175.300 176.300 0.170 0.000 1.004 247 R CA -0.753 55.490 56.100 0.240 0.000 0.895 247 R CB 2.033 32.556 30.300 0.372 0.000 1.191 247 R HN 0.491 nan 8.270 nan 0.000 0.444 248 E N 4.309 124.593 120.200 0.140 0.000 2.052 248 E HA 0.141 4.491 4.350 0.000 0.000 0.283 248 E C -0.745 175.923 176.600 0.114 0.000 1.071 248 E CA -0.060 56.419 56.400 0.133 0.000 0.851 248 E CB 0.594 30.357 29.700 0.104 0.000 1.066 248 E HN 0.483 nan 8.360 nan 0.000 0.396 249 L N 5.472 126.788 121.223 0.154 0.000 2.719 249 L HA 0.254 4.594 4.340 0.000 0.000 0.236 249 L C -0.104 176.802 176.870 0.061 0.000 1.285 249 L CA -0.659 54.252 54.840 0.118 0.000 1.222 249 L CB -0.576 41.556 42.059 0.122 0.000 1.493 249 L HN 0.513 nan 8.230 nan 0.000 0.415 250 D N 0.000 120.341 120.400 -0.099 0.000 6.856 250 D HA 0.000 4.640 4.640 0.000 0.000 0.175 250 D CA 0.000 53.754 54.000 -0.411 0.000 0.868 250 D CB 0.000 40.528 40.800 -0.453 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683