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 3ffd_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFTFS SYGMSWIRQT PDKRLEWVAT DATA SEQUENCE ISSGGSYTYY PDSVKGRFTI SRDNAKNTLY LQMSSLKSED TAMFYcARQT DATA SEQUENCE TMTYFAYWGQ GTLVTVSAAK TTPPSVYPLA PXXXXXXXXM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SPRPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIEPA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.009 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 3.422 123.299 119.914 -0.061 0.000 2.585 2 V HA 0.099 4.216 4.120 -0.005 0.000 0.296 2 V C 0.390 176.500 176.094 0.027 0.000 1.035 2 V CA 0.767 63.021 62.300 -0.076 0.000 1.084 2 V CB 0.974 32.421 31.823 -0.627 0.000 0.953 2 V HN 0.427 nan 8.190 nan 0.000 0.483 3 Q N 5.171 125.046 119.800 0.127 0.000 2.345 3 Q HA 0.665 5.002 4.340 -0.005 0.000 0.275 3 Q C -1.577 174.510 176.000 0.145 0.000 1.063 3 Q CA -0.733 55.134 55.803 0.108 0.000 0.819 3 Q CB 2.938 31.712 28.738 0.061 0.000 1.356 3 Q HN 0.565 nan 8.270 nan 0.000 0.418 4 L N 1.747 123.044 121.223 0.122 0.000 2.409 4 L HA 0.662 4.999 4.340 -0.005 0.000 0.272 4 L C -1.022 175.893 176.870 0.075 0.000 0.980 4 L CA -0.991 53.909 54.840 0.099 0.000 0.826 4 L CB 2.218 44.340 42.059 0.104 0.000 1.268 4 L HN 0.311 nan 8.230 nan 0.000 0.407 5 V N 2.191 122.128 119.914 0.037 0.000 2.409 5 V HA 0.322 4.439 4.120 -0.005 0.000 0.290 5 V C -0.429 175.691 176.094 0.044 0.000 1.017 5 V CA -0.673 61.653 62.300 0.043 0.000 0.841 5 V CB 1.739 33.573 31.823 0.020 0.000 1.003 5 V HN 0.671 nan 8.190 nan 0.000 0.426 6 E N 2.667 122.917 120.200 0.083 0.000 2.313 6 E HA 0.730 5.077 4.350 -0.005 0.000 0.272 6 E C 0.063 176.721 176.600 0.097 0.000 1.038 6 E CA -0.179 56.304 56.400 0.138 0.000 0.863 6 E CB 1.614 31.453 29.700 0.232 0.000 1.060 6 E HN 0.833 nan 8.360 nan 0.000 0.402 7 S N -0.051 115.708 115.700 0.097 0.000 2.671 7 S HA 0.761 5.228 4.470 -0.005 0.000 0.277 7 S C 0.633 175.239 174.600 0.010 0.000 1.165 7 S CA -0.348 57.873 58.200 0.036 0.000 0.822 7 S CB 1.625 64.837 63.200 0.019 0.000 1.150 7 S HN 0.939 nan 8.310 nan 0.000 0.479 8 G N -0.324 108.456 108.800 -0.034 0.000 2.213 8 G HA2 0.012 3.969 3.960 -0.005 0.000 0.226 8 G HA3 0.012 3.969 3.960 -0.005 0.000 0.226 8 G C 0.721 175.545 174.900 -0.125 0.000 0.992 8 G CA 0.087 45.141 45.100 -0.076 0.000 0.632 8 G HN 1.646 nan 8.290 nan 0.000 0.511 9 G N -0.135 108.595 108.800 -0.117 0.000 2.484 9 G HA2 0.468 4.425 3.960 -0.005 0.000 0.235 9 G HA3 0.468 4.425 3.960 -0.005 0.000 0.235 9 G C -0.241 174.582 174.900 -0.129 0.000 1.282 9 G CA 1.344 46.360 45.100 -0.140 0.000 0.857 9 G HN 0.725 nan 8.290 nan 0.000 0.571 10 D N -0.470 119.849 120.400 -0.136 0.000 2.808 10 D HA 0.185 4.823 4.640 -0.005 0.000 0.294 10 D C -1.218 175.016 176.300 -0.110 0.000 1.278 10 D CA -0.725 53.199 54.000 -0.126 0.000 0.756 10 D CB 0.879 41.608 40.800 -0.118 0.000 1.271 10 D HN 0.375 nan 8.370 nan 0.000 0.425 11 L N 1.146 122.310 121.223 -0.098 0.000 2.380 11 L HA 0.651 4.988 4.340 -0.005 0.000 0.273 11 L C -1.046 175.807 176.870 -0.028 0.000 1.138 11 L CA 0.108 54.916 54.840 -0.054 0.000 0.832 11 L CB 0.871 42.915 42.059 -0.026 0.000 1.124 11 L HN 0.231 nan 8.230 nan 0.000 0.454 12 V N 4.536 124.446 119.914 -0.006 0.000 2.888 12 V HA 0.440 4.557 4.120 -0.005 0.000 0.309 12 V C -0.315 175.793 176.094 0.024 0.000 1.114 12 V CA -1.129 61.166 62.300 -0.009 0.000 0.940 12 V CB 2.081 33.881 31.823 -0.039 0.000 1.021 12 V HN 0.697 nan 8.190 nan 0.000 0.426 13 K N 3.232 123.645 120.400 0.022 0.000 2.185 13 K HA 0.413 4.730 4.320 -0.005 0.000 0.271 13 K C -2.572 174.044 176.600 0.026 0.000 1.013 13 K CA -1.483 54.824 56.287 0.032 0.000 0.943 13 K CB 0.701 33.216 32.500 0.025 0.000 0.998 13 K HN 0.372 nan 8.250 nan 0.000 0.468 14 P HA -0.102 nan 4.420 nan 0.000 0.266 14 P C 0.569 177.881 177.300 0.020 0.000 1.193 14 P CA 0.943 64.061 63.100 0.031 0.000 0.770 14 P CB 0.471 32.190 31.700 0.032 0.000 0.836 15 G N 1.193 110.005 108.800 0.020 0.000 2.234 15 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.260 15 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.260 15 G C 0.720 175.623 174.900 0.005 0.000 0.987 15 G CA 0.069 45.176 45.100 0.012 0.000 0.625 15 G HN 0.895 nan 8.290 nan 0.000 0.532 16 G N -0.531 108.270 108.800 0.002 0.000 2.553 16 G HA2 0.578 4.535 3.960 -0.005 0.000 0.278 16 G HA3 0.578 4.535 3.960 -0.005 0.000 0.278 16 G C 0.031 174.914 174.900 -0.029 0.000 1.349 16 G CA 0.788 45.879 45.100 -0.015 0.000 1.037 16 G HN 0.942 nan 8.290 nan 0.000 0.508 17 S N -1.648 114.019 115.700 -0.055 0.000 2.599 17 S HA 0.731 5.198 4.470 -0.005 0.000 0.287 17 S C -1.369 173.154 174.600 -0.128 0.000 1.105 17 S CA -0.361 57.786 58.200 -0.089 0.000 0.899 17 S CB 1.861 65.013 63.200 -0.079 0.000 1.100 17 S HN 0.647 nan 8.310 nan 0.000 0.482 18 L N 2.023 123.131 121.223 -0.192 0.000 2.591 18 L HA 0.542 4.880 4.340 -0.005 0.000 0.257 18 L C -1.537 175.159 176.870 -0.290 0.000 0.935 18 L CA -0.274 54.430 54.840 -0.226 0.000 0.873 18 L CB 1.872 43.773 42.059 -0.264 0.000 1.397 18 L HN 0.651 nan 8.230 nan 0.000 0.414 19 K N 4.413 124.672 120.400 -0.235 0.000 2.274 19 K HA 0.767 5.084 4.320 -0.005 0.000 0.262 19 K C -1.555 174.920 176.600 -0.209 0.000 0.961 19 K CA -0.522 55.632 56.287 -0.222 0.000 0.833 19 K CB 1.032 33.451 32.500 -0.134 0.000 1.102 19 K HN 0.677 nan 8.250 nan 0.000 0.436 20 L N 2.064 123.111 121.223 -0.293 0.000 2.352 20 L HA 0.520 4.857 4.340 -0.005 0.000 0.269 20 L C -0.220 176.675 176.870 0.043 0.000 1.034 20 L CA -0.895 53.800 54.840 -0.242 0.000 0.806 20 L CB 2.014 43.702 42.059 -0.619 0.000 1.244 20 L HN 0.642 nan 8.230 nan 0.000 0.447 21 S N -0.088 115.713 115.700 0.168 0.000 2.599 21 S HA 0.522 4.989 4.470 -0.005 0.000 0.287 21 S C -1.347 173.395 174.600 0.237 0.000 1.105 21 S CA -0.570 57.745 58.200 0.191 0.000 0.899 21 S CB 2.204 65.469 63.200 0.110 0.000 1.100 21 S HN 0.695 nan 8.310 nan 0.000 0.482 22 c N 2.661 121.304 118.600 0.071 0.000 2.432 22 c HA 0.811 5.379 4.570 -0.005 0.000 0.334 22 c C -0.076 173.933 174.090 -0.134 0.000 1.155 22 c CA -0.392 55.930 56.329 -0.013 0.000 1.335 22 c CB -0.833 41.570 42.510 -0.178 0.000 1.964 22 c HN 0.979 nan 8.230 nan 0.000 0.444 23 A N 4.677 127.429 122.820 -0.113 0.000 2.289 23 A HA 0.825 5.142 4.320 -0.005 0.000 0.298 23 A C 0.153 177.637 177.584 -0.166 0.000 1.208 23 A CA 0.129 52.058 52.037 -0.181 0.000 0.845 23 A CB 0.611 19.537 19.000 -0.123 0.000 1.125 23 A HN 1.788 nan 8.150 nan 0.000 0.517 24 A N 2.327 124.970 122.820 -0.296 0.000 2.355 24 A HA 0.903 5.220 4.320 -0.005 0.000 0.324 24 A C 0.118 177.489 177.584 -0.354 0.000 1.117 24 A CA 0.107 52.007 52.037 -0.230 0.000 0.785 24 A CB 1.068 19.938 19.000 -0.216 0.000 1.254 24 A HN 2.092 nan 8.150 nan 0.000 0.453 25 S N -0.489 115.058 115.700 -0.255 0.000 2.588 25 S HA 0.726 5.193 4.470 -0.005 0.000 0.269 25 S C 0.342 174.871 174.600 -0.119 0.000 1.157 25 S CA 0.101 58.144 58.200 -0.261 0.000 0.824 25 S CB 1.001 64.119 63.200 -0.137 0.000 1.126 25 S HN 2.635 nan 8.310 nan 0.000 0.464 26 G N 0.068 108.816 108.800 -0.087 0.000 2.157 26 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.248 26 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.248 26 G C -0.210 174.795 174.900 0.175 0.000 0.979 26 G CA 0.593 45.721 45.100 0.048 0.000 0.650 26 G HN 1.999 nan 8.290 nan 0.000 0.529 27 F N -2.970 116.955 119.950 -0.041 0.000 2.817 27 F HA 0.702 5.227 4.527 -0.004 0.000 0.317 27 F C -0.141 175.726 175.800 0.112 0.000 1.168 27 F CA -0.847 57.148 58.000 -0.008 0.000 0.911 27 F CB 0.502 39.401 39.000 -0.170 0.000 1.337 27 F HN -0.026 nan 8.300 nan 0.000 0.464 28 T N 3.010 117.839 114.554 0.457 0.000 3.176 28 T HA 0.113 4.460 4.350 -0.005 0.000 0.301 28 T C 0.702 175.702 174.700 0.500 0.000 1.115 28 T CA -0.068 62.232 62.100 0.334 0.000 1.027 28 T CB -0.559 68.469 68.868 0.268 0.000 1.063 28 T HN 0.576 nan 8.240 nan 0.000 0.669 29 F N 3.523 123.475 119.950 0.003 0.000 2.063 29 F HA -0.284 4.242 4.527 -0.003 0.000 0.298 29 F C 2.478 178.440 175.800 0.269 0.000 1.105 29 F CA 2.377 60.418 58.000 0.068 0.000 1.215 29 F CB -0.481 38.390 39.000 -0.214 0.000 0.972 29 F HN 0.537 nan 8.300 nan 0.000 0.483 30 S N -1.574 114.216 115.700 0.149 0.000 2.595 30 S HA -0.073 4.394 4.470 -0.005 0.000 0.235 30 S C 1.616 176.205 174.600 -0.019 0.000 0.974 30 S CA 0.949 59.161 58.200 0.021 0.000 0.942 30 S CB -0.611 62.645 63.200 0.093 0.000 0.766 30 S HN 0.337 nan 8.310 nan 0.000 0.536 31 S N 0.025 115.724 115.700 -0.002 0.000 2.556 31 S HA 0.338 4.806 4.470 -0.005 0.000 0.216 31 S C -0.610 173.751 174.600 -0.400 0.000 0.970 31 S CA -0.384 57.675 58.200 -0.235 0.000 0.912 31 S CB -0.086 62.875 63.200 -0.398 0.000 0.790 31 S HN 0.649 nan 8.310 nan 0.000 0.504 32 Y N 0.768 121.031 120.300 -0.060 0.000 2.499 32 Y HA 0.630 5.177 4.550 -0.005 0.000 0.347 32 Y C 0.775 176.614 175.900 -0.101 0.000 0.987 32 Y CA -1.480 56.578 58.100 -0.070 0.000 1.044 32 Y CB 0.622 39.046 38.460 -0.060 0.000 1.245 32 Y HN 0.034 nan 8.280 nan 0.000 0.461 33 G N 2.804 111.672 108.800 0.114 0.000 2.491 33 G HA2 0.448 4.405 3.960 -0.005 0.000 0.242 33 G HA3 0.448 4.405 3.960 -0.005 0.000 0.242 33 G C -0.539 174.411 174.900 0.084 0.000 1.266 33 G CA -0.416 44.739 45.100 0.092 0.000 0.844 33 G HN 0.337 nan 8.290 nan 0.000 0.571 34 M N 0.262 119.906 119.600 0.074 0.000 2.644 34 M HA 0.588 5.066 4.480 -0.005 0.000 0.304 34 M C -0.251 176.102 176.300 0.088 0.000 1.215 34 M CA -0.726 54.594 55.300 0.034 0.000 0.871 34 M CB 1.977 34.572 32.600 -0.007 0.000 1.740 34 M HN 0.490 nan 8.290 nan 0.000 0.464 35 S N -0.149 115.548 115.700 -0.005 0.000 2.638 35 S HA 0.729 5.196 4.470 -0.005 0.000 0.274 35 S C -2.025 172.449 174.600 -0.209 0.000 1.157 35 S CA -0.733 57.523 58.200 0.092 0.000 0.826 35 S CB 1.833 65.240 63.200 0.346 0.000 1.139 35 S HN 0.641 nan 8.310 nan 0.000 0.474 36 W N 0.994 122.319 121.300 0.042 0.000 2.702 36 W HA 0.752 5.408 4.660 -0.006 0.000 0.331 36 W C -1.117 175.335 176.519 -0.112 0.000 1.049 36 W CA -0.344 57.006 57.345 0.008 0.000 1.230 36 W CB 1.030 30.570 29.460 0.132 0.000 1.408 36 W HN 0.330 nan 8.180 nan 0.000 0.492 37 I N 3.379 124.006 120.570 0.094 0.000 2.582 37 I HA 0.485 4.652 4.170 -0.005 0.000 0.292 37 I C -0.216 175.958 176.117 0.095 0.000 1.066 37 I CA -1.104 60.185 61.300 -0.017 0.000 1.053 37 I CB 1.847 39.682 38.000 -0.276 0.000 1.241 37 I HN 0.390 nan 8.210 nan 0.000 0.421 38 R N 4.231 124.684 120.500 -0.079 0.000 2.778 38 R HA 0.763 5.100 4.340 -0.005 0.000 0.277 38 R C -1.059 175.223 176.300 -0.030 0.000 0.977 38 R CA -0.930 54.991 56.100 -0.299 0.000 0.950 38 R CB 1.773 31.455 30.300 -1.030 0.000 1.165 38 R HN 0.610 nan 8.270 nan 0.000 0.474 39 Q N 1.945 121.766 119.800 0.035 0.000 2.327 39 Q HA 0.245 4.582 4.340 -0.005 0.000 0.270 39 Q C -0.934 175.097 176.000 0.053 0.000 1.022 39 Q CA -0.659 55.210 55.803 0.110 0.000 0.773 39 Q CB 1.947 30.839 28.738 0.257 0.000 1.251 39 Q HN 0.855 nan 8.270 nan 0.000 0.457 40 T N 0.842 115.420 114.554 0.040 0.000 2.788 40 T HA 0.307 4.654 4.350 -0.005 0.000 0.280 40 T C -1.884 172.855 174.700 0.065 0.000 0.984 40 T CA -1.402 60.727 62.100 0.048 0.000 0.972 40 T CB 0.515 69.409 68.868 0.043 0.000 1.039 40 T HN 0.414 nan 8.240 nan 0.000 0.530 41 P HA -0.078 nan 4.420 nan 0.000 0.219 41 P C 0.988 178.327 177.300 0.065 0.000 1.146 41 P CA 0.983 64.129 63.100 0.076 0.000 0.808 41 P CB -0.142 31.611 31.700 0.088 0.000 0.779 42 D N -0.884 119.549 120.400 0.056 0.000 2.363 42 D HA -0.083 4.555 4.640 -0.005 0.000 0.226 42 D C 0.602 176.928 176.300 0.043 0.000 1.020 42 D CA 0.268 54.296 54.000 0.047 0.000 0.892 42 D CB -0.588 40.236 40.800 0.041 0.000 0.900 42 D HN 0.090 nan 8.370 nan 0.000 0.531 43 K N -1.615 118.815 120.400 0.050 0.000 3.553 43 K HA -0.245 4.072 4.320 -0.005 0.000 0.303 43 K C 0.388 177.013 176.600 0.041 0.000 1.327 43 K CA 0.717 57.032 56.287 0.046 0.000 0.983 43 K CB -1.349 31.171 32.500 0.034 0.000 1.275 43 K HN 0.247 nan 8.250 nan 0.000 0.453 44 R N 1.482 122.007 120.500 0.043 0.000 2.543 44 R HA 0.220 4.557 4.340 -0.005 0.000 0.277 44 R C -0.418 175.916 176.300 0.056 0.000 1.074 44 R CA -0.268 55.858 56.100 0.044 0.000 1.076 44 R CB 0.418 30.743 30.300 0.042 0.000 0.993 44 R HN -0.030 nan 8.270 nan 0.000 0.459 45 L N 3.199 124.462 121.223 0.067 0.000 2.307 45 L HA 0.404 4.741 4.340 -0.005 0.000 0.282 45 L C -0.306 176.627 176.870 0.106 0.000 1.051 45 L CA 0.079 54.978 54.840 0.099 0.000 0.804 45 L CB 1.296 43.428 42.059 0.122 0.000 1.197 45 L HN 0.742 nan 8.230 nan 0.000 0.431 46 E N 2.819 123.077 120.200 0.096 0.000 2.260 46 E HA 0.143 4.490 4.350 -0.005 0.000 0.266 46 E C -1.588 175.086 176.600 0.122 0.000 0.887 46 E CA -0.782 55.681 56.400 0.105 0.000 0.777 46 E CB 1.075 30.802 29.700 0.044 0.000 1.205 46 E HN 0.504 nan 8.360 nan 0.000 0.414 47 W N 5.893 127.201 121.300 0.013 0.000 2.251 47 W HA 0.199 4.856 4.660 -0.005 0.000 0.327 47 W C -0.520 176.045 176.519 0.076 0.000 1.361 47 W CA -0.003 57.337 57.345 -0.008 0.000 1.234 47 W CB 0.946 30.440 29.460 0.057 0.000 1.212 47 W HN 0.378 nan 8.180 nan 0.000 0.557 48 V N 4.926 124.461 119.914 -0.632 0.000 3.048 48 V HA 0.477 4.594 4.120 -0.005 0.000 0.241 48 V C 0.673 176.393 176.094 -0.624 0.000 1.129 48 V CA 0.844 62.868 62.300 -0.460 0.000 1.128 48 V CB -0.428 31.440 31.823 0.075 0.000 0.849 48 V HN 0.781 nan 8.190 nan 0.000 0.475 49 A N -1.151 121.294 122.820 -0.625 0.000 2.590 49 A HA 0.676 4.993 4.320 -0.005 0.000 0.296 49 A C -0.756 177.009 177.584 0.301 0.000 1.050 49 A CA -0.227 51.675 52.037 -0.226 0.000 0.697 49 A CB 1.462 20.545 19.000 0.138 0.000 1.277 49 A HN 0.000 nan 8.150 nan 0.000 0.411 50 T N 1.329 116.130 114.554 0.412 0.000 2.912 50 T HA 0.691 5.038 4.350 -0.005 0.000 0.299 50 T C -1.075 173.840 174.700 0.359 0.000 1.052 50 T CA -0.214 62.196 62.100 0.517 0.000 0.996 50 T CB 1.335 70.595 68.868 0.654 0.000 1.070 50 T HN 0.916 nan 8.240 nan 0.000 0.465 51 I N 2.386 123.135 120.570 0.298 0.000 2.582 51 I HA 0.538 4.705 4.170 -0.005 0.000 0.292 51 I C 0.373 176.631 176.117 0.236 0.000 1.066 51 I CA -0.566 60.883 61.300 0.248 0.000 1.053 51 I CB 1.893 40.010 38.000 0.196 0.000 1.241 51 I HN 0.795 nan 8.210 nan 0.000 0.421 52 S N 3.743 119.606 115.700 0.272 0.000 2.596 52 S HA 0.074 4.541 4.470 -0.005 0.000 0.260 52 S C 1.361 176.031 174.600 0.117 0.000 1.336 52 S CA 0.020 58.356 58.200 0.226 0.000 0.993 52 S CB 1.210 64.613 63.200 0.338 0.000 0.923 52 S HN 0.811 nan 8.310 nan 0.000 0.567 53 S N 0.651 116.393 115.700 0.069 0.000 2.370 53 S HA -0.051 4.416 4.470 -0.005 0.000 0.226 53 S C 1.742 176.342 174.600 0.001 0.000 1.033 53 S CA 0.934 59.131 58.200 -0.005 0.000 1.011 53 S CB -1.449 61.734 63.200 -0.029 0.000 0.852 53 S HN 1.118 nan 8.310 nan 0.000 0.457 54 G N -0.307 108.516 108.800 0.039 0.000 3.042 54 G HA2 0.445 4.402 3.960 -0.005 0.000 0.212 54 G HA3 0.445 4.402 3.960 -0.005 0.000 0.212 54 G C 1.051 175.973 174.900 0.038 0.000 1.166 54 G CA 0.051 45.172 45.100 0.035 0.000 0.767 54 G HN 1.402 nan 8.290 nan 0.000 0.546 55 G N -0.109 108.724 108.800 0.054 0.000 2.179 55 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.260 55 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.260 55 G C 1.475 176.365 174.900 -0.017 0.000 0.977 55 G CA 0.864 45.998 45.100 0.056 0.000 0.641 55 G HN 0.436 nan 8.290 nan 0.000 0.533 56 S N -0.970 114.670 115.700 -0.101 0.000 2.423 56 S HA 0.159 4.626 4.470 -0.005 0.000 0.231 56 S C 0.609 174.861 174.600 -0.580 0.000 1.014 56 S CA 1.040 59.019 58.200 -0.369 0.000 0.965 56 S CB -0.047 62.813 63.200 -0.567 0.000 0.785 56 S HN 0.607 nan 8.310 nan 0.000 0.495 57 Y N 0.946 121.265 120.300 0.032 0.000 2.425 57 Y HA 0.488 5.036 4.550 -0.005 0.000 0.344 57 Y C 0.244 176.070 175.900 -0.123 0.000 0.969 57 Y CA -1.087 56.979 58.100 -0.058 0.000 1.052 57 Y CB 1.752 40.245 38.460 0.056 0.000 1.215 57 Y HN -0.096 nan 8.280 nan 0.000 0.451 58 T N -1.019 113.398 114.554 -0.228 0.000 2.893 58 T HA 0.749 5.096 4.350 -0.005 0.000 0.291 58 T C -1.487 172.809 174.700 -0.673 0.000 1.028 58 T CA -1.001 60.941 62.100 -0.263 0.000 0.995 58 T CB 1.507 70.335 68.868 -0.067 0.000 1.051 58 T HN 0.421 nan 8.240 nan 0.000 0.470 59 Y N 0.062 120.260 120.300 -0.171 0.000 2.492 59 Y HA 0.680 5.227 4.550 -0.005 0.000 0.346 59 Y C -1.105 174.663 175.900 -0.220 0.000 0.997 59 Y CA -1.124 57.003 58.100 0.045 0.000 1.025 59 Y CB 2.099 40.743 38.460 0.306 0.000 1.263 59 Y HN 0.750 nan 8.280 nan 0.000 0.454 60 Y N 1.954 122.481 120.300 0.379 0.000 2.571 60 Y HA 0.584 5.131 4.550 -0.005 0.000 0.341 60 Y C -2.594 173.316 175.900 0.017 0.000 1.076 60 Y CA -2.369 55.715 58.100 -0.027 0.000 1.029 60 Y CB 2.017 40.456 38.460 -0.036 0.000 1.308 60 Y HN 0.329 nan 8.280 nan 0.000 0.461 61 P HA 0.210 nan 4.420 nan 0.000 0.280 61 P C -0.362 176.979 177.300 0.068 0.000 1.272 61 P CA -0.304 62.883 63.100 0.145 0.000 0.819 61 P CB 1.623 33.377 31.700 0.090 0.000 1.122 62 D N -0.044 120.405 120.400 0.080 0.000 2.158 62 D HA -0.161 4.476 4.640 -0.005 0.000 0.197 62 D C 1.953 178.224 176.300 -0.048 0.000 0.995 62 D CA 2.007 56.020 54.000 0.022 0.000 0.846 62 D CB -0.710 40.111 40.800 0.035 0.000 0.941 62 D HN 0.459 nan 8.370 nan 0.000 0.456 63 S N -0.074 115.590 115.700 -0.061 0.000 2.440 63 S HA -0.168 4.299 4.470 -0.005 0.000 0.240 63 S C 1.883 176.331 174.600 -0.254 0.000 1.014 63 S CA 1.629 59.756 58.200 -0.122 0.000 0.980 63 S CB -0.332 62.811 63.200 -0.095 0.000 0.775 63 S HN 0.292 nan 8.310 nan 0.000 0.499 64 V N -3.399 116.322 119.914 -0.323 0.000 3.411 64 V HA 0.448 4.565 4.120 -0.005 0.000 0.287 64 V C 0.357 176.203 176.094 -0.413 0.000 1.543 64 V CA -0.507 61.435 62.300 -0.597 0.000 1.028 64 V CB -0.589 30.641 31.823 -0.988 0.000 0.840 64 V HN 0.279 nan 8.190 nan 0.000 0.435 65 K N 1.469 121.723 120.400 -0.243 0.000 2.511 65 K HA 0.361 4.678 4.320 -0.005 0.000 0.280 65 K C 1.360 177.819 176.600 -0.236 0.000 1.008 65 K CA 1.493 57.629 56.287 -0.252 0.000 1.050 65 K CB 0.189 32.651 32.500 -0.064 0.000 0.889 65 K HN 0.900 nan 8.250 nan 0.000 0.484 66 G N 3.895 112.526 108.800 -0.281 0.000 2.268 66 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.240 66 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.240 66 G C 0.982 175.803 174.900 -0.132 0.000 1.010 66 G CA 0.347 45.346 45.100 -0.169 0.000 0.618 66 G HN 0.701 nan 8.290 nan 0.000 0.516 67 R N -1.173 119.242 120.500 -0.141 0.000 2.195 67 R HA 0.376 4.713 4.340 -0.005 0.000 0.197 67 R C 0.078 176.513 176.300 0.225 0.000 0.990 67 R CA 0.382 56.479 56.100 -0.006 0.000 1.048 67 R CB 0.309 30.569 30.300 -0.065 0.000 0.997 67 R HN 0.265 nan 8.270 nan 0.000 0.502 68 F N 0.676 120.491 119.950 -0.225 0.000 2.469 68 F HA 0.386 4.911 4.527 -0.004 0.000 0.332 68 F C 0.027 175.684 175.800 -0.239 0.000 1.103 68 F CA -1.093 56.797 58.000 -0.184 0.000 0.979 68 F CB 2.103 41.042 39.000 -0.101 0.000 1.137 68 F HN -0.314 nan 8.300 nan 0.000 0.463 69 T N 4.826 119.429 114.554 0.082 0.000 2.840 69 T HA 0.466 4.814 4.350 -0.005 0.000 0.287 69 T C -0.464 174.392 174.700 0.261 0.000 0.991 69 T CA -0.387 61.807 62.100 0.158 0.000 0.964 69 T CB 1.284 70.189 68.868 0.063 0.000 0.954 69 T HN 0.492 nan 8.240 nan 0.000 0.438 70 I N 3.755 124.598 120.570 0.455 0.000 2.428 70 I HA 0.678 4.845 4.170 -0.005 0.000 0.296 70 I C 0.018 176.329 176.117 0.325 0.000 0.985 70 I CA 0.096 61.625 61.300 0.381 0.000 1.260 70 I CB 0.754 38.994 38.000 0.400 0.000 1.389 70 I HN 0.806 nan 8.210 nan 0.000 0.484 71 S N 7.112 123.026 115.700 0.358 0.000 2.656 71 S HA 0.769 5.236 4.470 -0.005 0.000 0.273 71 S C -1.045 173.814 174.600 0.431 0.000 1.168 71 S CA -1.024 57.373 58.200 0.328 0.000 0.817 71 S CB 2.197 65.547 63.200 0.250 0.000 1.146 71 S HN 0.902 nan 8.310 nan 0.000 0.475 72 R N -0.094 120.642 120.500 0.394 0.000 2.710 72 R HA 0.659 4.997 4.340 -0.005 0.000 0.270 72 R C -2.347 174.186 176.300 0.390 0.000 1.021 72 R CA -0.731 55.617 56.100 0.412 0.000 0.889 72 R CB 1.328 31.840 30.300 0.353 0.000 1.243 72 R HN 0.583 nan 8.270 nan 0.000 0.464 73 D N 1.071 121.702 120.400 0.386 0.000 2.420 73 D HA 0.215 4.853 4.640 -0.005 0.000 0.255 73 D C -0.322 176.132 176.300 0.256 0.000 1.185 73 D CA -0.519 53.656 54.000 0.292 0.000 0.904 73 D CB 1.094 42.081 40.800 0.311 0.000 1.102 73 D HN 0.519 nan 8.370 nan 0.000 0.534 74 N N 2.051 120.921 118.700 0.282 0.000 2.289 74 N HA -0.126 4.611 4.740 -0.005 0.000 0.184 74 N C 1.589 177.203 175.510 0.174 0.000 1.016 74 N CA 1.030 54.276 53.050 0.327 0.000 0.872 74 N CB 0.045 38.674 38.487 0.238 0.000 0.973 74 N HN 0.541 nan 8.380 nan 0.000 0.433 75 A N 0.444 123.328 122.820 0.107 0.000 2.067 75 A HA -0.045 4.273 4.320 -0.005 0.000 0.219 75 A C 1.744 179.330 177.584 0.005 0.000 1.158 75 A CA 1.173 53.241 52.037 0.052 0.000 0.661 75 A CB -0.033 18.995 19.000 0.047 0.000 0.801 75 A HN 0.211 nan 8.150 nan 0.000 0.452 76 K N -0.373 120.018 120.400 -0.016 0.000 2.414 76 K HA 0.120 4.437 4.320 -0.005 0.000 0.204 76 K C -0.416 176.023 176.600 -0.268 0.000 1.026 76 K CA -0.209 56.023 56.287 -0.091 0.000 1.108 76 K CB 0.334 32.817 32.500 -0.027 0.000 0.855 76 K HN 0.361 nan 8.250 nan 0.000 0.517 77 N N 2.025 120.475 118.700 -0.416 0.000 2.707 77 N HA -0.146 4.591 4.740 -0.005 0.000 0.253 77 N C -1.041 173.715 175.510 -1.257 0.000 0.998 77 N CA 1.295 53.672 53.050 -1.121 0.000 0.751 77 N CB -1.117 36.928 38.487 -0.736 0.000 0.920 77 N HN 0.164 nan 8.380 nan 0.000 0.539 78 T N 0.527 114.554 114.554 -0.878 0.000 2.876 78 T HA 0.609 4.956 4.350 -0.005 0.000 0.289 78 T C -0.094 174.367 174.700 -0.398 0.000 1.014 78 T CA -0.651 61.079 62.100 -0.617 0.000 0.986 78 T CB 2.570 71.147 68.868 -0.486 0.000 1.021 78 T HN 0.192 nan 8.240 nan 0.000 0.458 79 L N 2.863 123.904 121.223 -0.304 0.000 2.334 79 L HA 0.759 5.096 4.340 -0.005 0.000 0.273 79 L C -1.822 174.943 176.870 -0.176 0.000 1.013 79 L CA -0.542 54.290 54.840 -0.014 0.000 0.816 79 L CB 1.043 43.171 42.059 0.116 0.000 1.278 79 L HN 0.672 nan 8.230 nan 0.000 0.431 80 Y N 4.086 124.642 120.300 0.426 0.000 2.536 80 Y HA 0.704 5.250 4.550 -0.006 0.000 0.347 80 Y C -1.018 175.055 175.900 0.288 0.000 1.000 80 Y CA -0.891 57.409 58.100 0.334 0.000 1.051 80 Y CB 2.068 40.616 38.460 0.148 0.000 1.259 80 Y HN 0.506 nan 8.280 nan 0.000 0.468 81 L N 2.864 124.102 121.223 0.024 0.000 2.457 81 L HA 0.465 4.802 4.340 -0.005 0.000 0.266 81 L C -1.159 175.474 176.870 -0.395 0.000 0.979 81 L CA -0.610 53.982 54.840 -0.414 0.000 0.857 81 L CB 1.412 42.641 42.059 -1.384 0.000 1.213 81 L HN 0.656 nan 8.230 nan 0.000 0.418 82 Q N 4.777 124.439 119.800 -0.231 0.000 2.279 82 Q HA 0.633 4.970 4.340 -0.005 0.000 0.256 82 Q C -1.315 174.459 176.000 -0.377 0.000 0.937 82 Q CA 0.357 56.011 55.803 -0.248 0.000 0.933 82 Q CB 1.103 29.765 28.738 -0.128 0.000 1.189 82 Q HN 0.714 nan 8.270 nan 0.000 0.417 83 M N 2.352 121.661 119.600 -0.485 0.000 2.528 83 M HA 0.609 5.086 4.480 -0.005 0.000 0.321 83 M C -0.626 175.559 176.300 -0.193 0.000 1.153 83 M CA -0.687 54.255 55.300 -0.596 0.000 0.951 83 M CB 2.376 34.358 32.600 -1.029 0.000 1.705 83 M HN 0.877 nan 8.290 nan 0.000 0.451 84 S N -0.388 115.335 115.700 0.038 0.000 2.638 84 S HA 0.587 5.054 4.470 -0.005 0.000 0.274 84 S C -0.305 174.350 174.600 0.092 0.000 1.157 84 S CA -0.736 57.484 58.200 0.033 0.000 0.826 84 S CB 1.644 64.847 63.200 0.005 0.000 1.139 84 S HN 0.743 nan 8.310 nan 0.000 0.474 85 S N 0.051 115.775 115.700 0.040 0.000 3.559 85 S HA -0.138 4.330 4.470 -0.005 0.000 0.369 85 S C 0.116 174.753 174.600 0.063 0.000 0.987 85 S CA 0.480 58.701 58.200 0.035 0.000 1.187 85 S CB -1.983 61.227 63.200 0.018 0.000 0.914 85 S HN 0.638 nan 8.310 nan 0.000 0.480 86 L N 0.657 121.923 121.223 0.072 0.000 2.439 86 L HA 0.286 4.623 4.340 -0.005 0.000 0.269 86 L C 0.776 177.686 176.870 0.066 0.000 1.179 86 L CA 0.497 55.395 54.840 0.098 0.000 0.828 86 L CB 0.466 42.566 42.059 0.069 0.000 1.106 86 L HN 0.217 nan 8.230 nan 0.000 0.467 87 K N 0.003 120.449 120.400 0.076 0.000 2.350 87 K HA 0.274 4.591 4.320 -0.005 0.000 0.241 87 K C 0.809 177.453 176.600 0.073 0.000 0.994 87 K CA -0.405 55.917 56.287 0.058 0.000 0.839 87 K CB 1.873 34.397 32.500 0.040 0.000 1.244 87 K HN 0.610 nan 8.250 nan 0.000 0.443 88 S N 0.251 115.989 115.700 0.064 0.000 2.400 88 S HA -0.167 4.300 4.470 -0.005 0.000 0.232 88 S C 1.178 175.827 174.600 0.082 0.000 1.025 88 S CA 1.360 59.605 58.200 0.076 0.000 0.993 88 S CB -0.264 62.976 63.200 0.067 0.000 0.808 88 S HN 0.581 nan 8.310 nan 0.000 0.478 89 E N 1.717 121.958 120.200 0.069 0.000 2.409 89 E HA -0.007 4.340 4.350 -0.005 0.000 0.198 89 E C 1.284 177.938 176.600 0.091 0.000 1.024 89 E CA 0.901 57.341 56.400 0.067 0.000 0.861 89 E CB -0.384 29.343 29.700 0.044 0.000 0.788 89 E HN 0.604 nan 8.360 nan 0.000 0.521 90 D N 0.339 120.813 120.400 0.124 0.000 2.347 90 D HA -0.065 4.572 4.640 -0.005 0.000 0.215 90 D C 0.493 176.940 176.300 0.245 0.000 0.976 90 D CA 0.653 54.777 54.000 0.206 0.000 0.884 90 D CB -0.259 40.705 40.800 0.273 0.000 0.915 90 D HN 0.215 nan 8.370 nan 0.000 0.526 91 T N -0.275 114.384 114.554 0.175 0.000 2.908 91 T HA 0.367 4.715 4.350 -0.005 0.000 0.301 91 T C -0.086 174.716 174.700 0.171 0.000 1.019 91 T CA -0.120 62.086 62.100 0.176 0.000 1.152 91 T CB 0.823 69.771 68.868 0.133 0.000 0.966 91 T HN 0.130 nan 8.240 nan 0.000 0.540 92 A N 3.921 126.869 122.820 0.215 0.000 2.522 92 A HA 0.584 4.902 4.320 -0.005 0.000 0.291 92 A C -0.898 176.789 177.584 0.172 0.000 1.039 92 A CA -0.986 51.126 52.037 0.126 0.000 0.643 92 A CB 0.850 19.833 19.000 -0.028 0.000 1.310 92 A HN 1.006 nan 8.150 nan 0.000 0.436 93 M N 0.962 120.593 119.600 0.053 0.000 2.108 93 M HA 0.697 5.174 4.480 -0.005 0.000 0.354 93 M C -1.787 174.440 176.300 -0.121 0.000 1.229 93 M CA -0.262 55.026 55.300 -0.021 0.000 1.081 93 M CB -0.492 32.051 32.600 -0.095 0.000 1.606 93 M HN 0.419 nan 8.290 nan 0.000 0.467 94 F N 5.252 125.097 119.950 -0.175 0.000 2.420 94 F HA 0.508 5.033 4.527 -0.004 0.000 0.342 94 F C -1.014 174.769 175.800 -0.028 0.000 1.113 94 F CA -0.030 57.974 58.000 0.007 0.000 1.059 94 F CB 0.881 39.895 39.000 0.022 0.000 1.128 94 F HN 0.460 nan 8.300 nan 0.000 0.475 95 Y N 1.654 122.223 120.300 0.449 0.000 2.485 95 Y HA 0.480 5.027 4.550 -0.004 0.000 0.345 95 Y C -0.087 175.854 175.900 0.068 0.000 0.998 95 Y CA -1.085 57.192 58.100 0.295 0.000 1.059 95 Y CB 1.656 40.308 38.460 0.320 0.000 1.234 95 Y HN 0.617 nan 8.280 nan 0.000 0.461 96 c N 2.670 121.223 118.600 -0.078 0.000 2.365 96 c HA 0.951 5.518 4.570 -0.005 0.000 0.351 96 c C -0.194 173.671 174.090 -0.376 0.000 1.240 96 c CA -0.169 55.789 56.329 -0.618 0.000 2.062 96 c CB -0.915 41.206 42.510 -0.648 0.000 2.387 96 c HN 0.893 nan 8.230 nan 0.000 0.537 97 A N 5.917 128.467 122.820 -0.450 0.000 2.515 97 A HA 0.838 5.155 4.320 -0.005 0.000 0.298 97 A C -0.993 176.479 177.584 -0.187 0.000 1.059 97 A CA -0.571 51.216 52.037 -0.418 0.000 0.698 97 A CB 1.344 19.799 19.000 -0.908 0.000 1.289 97 A HN 0.905 nan 8.150 nan 0.000 0.404 98 R N 1.495 121.921 120.500 -0.124 0.000 2.514 98 R HA 0.380 4.718 4.340 -0.005 0.000 0.301 98 R C -0.083 176.187 176.300 -0.049 0.000 0.962 98 R CA -0.273 55.747 56.100 -0.133 0.000 0.882 98 R CB 1.504 31.549 30.300 -0.424 0.000 1.143 98 R HN 1.055 nan 8.270 nan 0.000 0.452 99 Q N 1.473 121.271 119.800 -0.004 0.000 2.414 99 Q HA 0.324 4.661 4.340 -0.005 0.000 0.206 99 Q C -0.755 175.278 176.000 0.054 0.000 1.058 99 Q CA -0.342 55.472 55.803 0.017 0.000 1.025 99 Q CB 0.771 29.517 28.738 0.014 0.000 1.196 99 Q HN 0.408 nan 8.270 nan 0.000 0.586 100 T N -0.821 113.755 114.554 0.035 0.000 2.888 100 T HA 0.248 4.595 4.350 -0.005 0.000 0.288 100 T C 0.765 175.474 174.700 0.014 0.000 1.063 100 T CA -0.041 62.111 62.100 0.087 0.000 1.010 100 T CB 1.479 70.359 68.868 0.021 0.000 1.214 100 T HN 0.816 nan 8.240 nan 0.000 0.533 101 T N -0.485 114.076 114.554 0.011 0.000 3.007 101 T HA 0.037 4.384 4.350 -0.005 0.000 0.270 101 T C 1.528 176.155 174.700 -0.122 0.000 1.107 101 T CA 1.057 63.120 62.100 -0.061 0.000 1.118 101 T CB -0.167 68.671 68.868 -0.051 0.000 0.889 101 T HN 0.469 nan 8.240 nan 0.000 0.506 102 M N 0.344 119.872 119.600 -0.120 0.000 2.333 102 M HA 0.315 4.792 4.480 -0.005 0.000 0.257 102 M C 0.478 176.633 176.300 -0.242 0.000 1.078 102 M CA 0.071 55.273 55.300 -0.163 0.000 1.005 102 M CB 1.087 33.622 32.600 -0.108 0.000 1.444 102 M HN 0.195 nan 8.290 nan 0.000 0.496 103 T N -2.068 112.320 114.554 -0.277 0.000 2.802 103 T HA 0.330 4.677 4.350 -0.005 0.000 0.311 103 T C -0.374 174.088 174.700 -0.398 0.000 1.405 103 T CA -0.568 61.317 62.100 -0.357 0.000 1.016 103 T CB 0.933 69.699 68.868 -0.171 0.000 1.352 103 T HN 0.103 nan 8.240 nan 0.000 0.498 104 Y N 1.072 121.122 120.300 -0.416 0.000 2.206 104 Y HA 0.329 4.876 4.550 -0.005 0.000 0.292 104 Y C 0.873 176.481 175.900 -0.487 0.000 1.123 104 Y CA 0.940 58.626 58.100 -0.691 0.000 1.142 104 Y CB 0.188 37.742 38.460 -1.510 0.000 1.006 104 Y HN 0.457 nan 8.280 nan 0.000 0.518 105 F N -1.059 118.934 119.950 0.072 0.000 2.531 105 F HA 0.535 5.059 4.527 -0.005 0.000 0.333 105 F C 0.770 176.601 175.800 0.051 0.000 1.292 105 F CA -0.694 57.258 58.000 -0.079 0.000 1.184 105 F CB 0.552 39.470 39.000 -0.137 0.000 1.426 105 F HN -0.088 nan 8.300 nan 0.000 0.559 106 A N 0.535 123.410 122.820 0.091 0.000 1.975 106 A HA 0.129 4.446 4.320 -0.005 0.000 0.215 106 A C -0.170 177.226 177.584 -0.314 0.000 1.170 106 A CA 1.014 52.982 52.037 -0.114 0.000 0.656 106 A CB -0.065 18.799 19.000 -0.227 0.000 0.821 106 A HN 0.526 nan 8.150 nan 0.000 0.449 107 Y N -2.444 117.913 120.300 0.095 0.000 2.406 107 Y HA 0.506 5.053 4.550 -0.004 0.000 0.340 107 Y C -1.054 174.934 175.900 0.148 0.000 0.975 107 Y CA -1.033 57.138 58.100 0.118 0.000 1.056 107 Y CB 1.264 39.672 38.460 -0.087 0.000 1.210 107 Y HN 0.260 nan 8.280 nan 0.000 0.448 108 W N 1.170 122.520 121.300 0.082 0.000 2.689 108 W HA 0.723 5.379 4.660 -0.005 0.000 0.340 108 W C 0.457 177.034 176.519 0.096 0.000 1.060 108 W CA -1.243 56.129 57.345 0.046 0.000 1.218 108 W CB 1.331 30.752 29.460 -0.064 0.000 1.410 108 W HN 0.679 nan 8.180 nan 0.000 0.528 109 G N 0.654 109.664 108.800 0.350 0.000 2.489 109 G HA2 0.163 4.120 3.960 -0.005 0.000 0.271 109 G HA3 0.163 4.120 3.960 -0.005 0.000 0.271 109 G C 0.367 175.494 174.900 0.379 0.000 1.427 109 G CA -0.187 45.086 45.100 0.289 0.000 1.057 109 G HN 0.405 nan 8.290 nan 0.000 0.532 110 Q N -0.499 119.470 119.800 0.282 0.000 2.402 110 Q HA 0.241 4.578 4.340 -0.005 0.000 0.206 110 Q C 1.177 177.330 176.000 0.255 0.000 0.919 110 Q CA 0.789 56.754 55.803 0.270 0.000 0.923 110 Q CB 0.349 29.178 28.738 0.152 0.000 1.048 110 Q HN 1.185 nan 8.270 nan 0.000 0.515 111 G N 0.709 109.588 108.800 0.131 0.000 2.675 111 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.686 111 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.686 111 G C -0.866 173.985 174.900 -0.083 0.000 1.215 111 G CA -0.175 44.777 45.100 -0.246 0.000 0.777 111 G HN 0.095 nan 8.290 nan 0.000 0.638 112 T N 0.466 114.987 114.554 -0.055 0.000 2.879 112 T HA 0.558 4.905 4.350 -0.005 0.000 0.290 112 T C -0.331 174.368 174.700 -0.001 0.000 0.993 112 T CA -0.449 61.647 62.100 -0.007 0.000 0.975 112 T CB 1.158 70.043 68.868 0.029 0.000 0.981 112 T HN 1.470 nan 8.240 nan 0.000 0.439 113 L N 6.765 127.976 121.223 -0.021 0.000 2.313 113 L HA 0.591 4.928 4.340 -0.005 0.000 0.282 113 L C -0.723 176.139 176.870 -0.013 0.000 1.092 113 L CA 0.078 54.919 54.840 0.003 0.000 0.831 113 L CB 0.649 42.693 42.059 -0.026 0.000 1.159 113 L HN 0.462 nan 8.230 nan 0.000 0.442 114 V N 4.663 124.609 119.914 0.053 0.000 2.370 114 V HA 0.441 4.559 4.120 -0.005 0.000 0.279 114 V C 0.121 176.235 176.094 0.034 0.000 1.029 114 V CA -0.435 61.850 62.300 -0.024 0.000 0.870 114 V CB 1.393 33.137 31.823 -0.133 0.000 0.984 114 V HN 0.841 nan 8.190 nan 0.000 0.451 115 T N 4.736 119.282 114.554 -0.014 0.000 2.791 115 T HA 0.483 4.830 4.350 -0.005 0.000 0.288 115 T C -0.309 174.417 174.700 0.043 0.000 0.999 115 T CA -0.370 61.742 62.100 0.019 0.000 0.952 115 T CB 1.408 70.239 68.868 -0.062 0.000 0.938 115 T HN 0.321 nan 8.240 nan 0.000 0.444 116 V N 3.385 123.349 119.914 0.083 0.000 2.328 116 V HA 0.776 4.893 4.120 -0.005 0.000 0.278 116 V C 0.156 176.318 176.094 0.113 0.000 1.021 116 V CA -0.405 61.943 62.300 0.081 0.000 0.838 116 V CB 0.919 32.789 31.823 0.079 0.000 0.999 116 V HN 0.936 nan 8.190 nan 0.000 0.447 117 S N 3.392 119.167 115.700 0.124 0.000 2.567 117 S HA 0.679 5.146 4.470 -0.005 0.000 0.270 117 S C 0.642 175.313 174.600 0.117 0.000 1.152 117 S CA 0.270 58.556 58.200 0.144 0.000 0.835 117 S CB 1.942 65.296 63.200 0.257 0.000 1.115 117 S HN 0.900 nan 8.310 nan 0.000 0.459 118 A N 1.900 124.766 122.820 0.077 0.000 2.016 118 A HA 0.617 4.934 4.320 -0.005 0.000 0.217 118 A C 1.305 178.915 177.584 0.045 0.000 1.162 118 A CA 1.018 53.084 52.037 0.048 0.000 0.662 118 A CB -1.106 17.907 19.000 0.021 0.000 0.812 118 A HN 1.539 nan 8.150 nan 0.000 0.450 119 A N 0.732 123.571 122.820 0.031 0.000 2.520 119 A HA 0.394 4.711 4.320 -0.005 0.000 0.235 119 A C 0.399 178.049 177.584 0.109 0.000 1.065 119 A CA 0.025 52.043 52.037 -0.032 0.000 0.764 119 A CB 0.184 18.999 19.000 -0.309 0.000 1.002 119 A HN 0.334 nan 8.150 nan 0.000 0.502 120 K N 0.654 121.104 120.400 0.083 0.000 2.109 120 K HA 0.400 4.717 4.320 -0.005 0.000 0.243 120 K C 0.540 177.299 176.600 0.264 0.000 1.006 120 K CA -0.073 56.299 56.287 0.143 0.000 0.917 120 K CB 0.873 33.423 32.500 0.082 0.000 1.081 120 K HN 0.858 nan 8.250 nan 0.000 0.468 121 T N -1.389 113.317 114.554 0.253 0.000 2.897 121 T HA 0.279 4.626 4.350 -0.005 0.000 0.294 121 T C -0.122 174.751 174.700 0.287 0.000 1.004 121 T CA -0.379 61.922 62.100 0.334 0.000 1.106 121 T CB 0.390 69.388 68.868 0.217 0.000 0.949 121 T HN 0.336 nan 8.240 nan 0.000 0.520 122 T N 6.286 121.055 114.554 0.358 0.000 2.809 122 T HA 0.522 4.870 4.350 -0.005 0.000 0.284 122 T C -2.556 172.268 174.700 0.206 0.000 0.992 122 T CA -1.132 61.108 62.100 0.233 0.000 0.957 122 T CB 1.676 70.652 68.868 0.179 0.000 0.942 122 T HN 0.608 nan 8.240 nan 0.000 0.439 123 P HA 0.339 nan 4.420 nan 0.000 0.274 123 P C -2.781 174.494 177.300 -0.042 0.000 1.246 123 P CA -1.717 61.409 63.100 0.043 0.000 0.795 123 P CB 0.125 31.877 31.700 0.087 0.000 1.006 124 P HA 0.173 nan 4.420 nan 0.000 0.282 124 P C -0.667 176.568 177.300 -0.107 0.000 1.259 124 P CA -0.378 62.679 63.100 -0.071 0.000 0.826 124 P CB 0.749 32.335 31.700 -0.190 0.000 1.064 125 S N 0.654 116.284 115.700 -0.117 0.000 2.422 125 S HA 0.312 4.779 4.470 -0.005 0.000 0.308 125 S C 0.060 174.347 174.600 -0.521 0.000 1.097 125 S CA -0.569 57.445 58.200 -0.310 0.000 1.099 125 S CB 0.391 63.456 63.200 -0.226 0.000 0.976 125 S HN 0.189 nan 8.310 nan 0.000 0.471 126 V N 5.168 124.755 119.914 -0.545 0.000 2.370 126 V HA 0.391 4.509 4.120 -0.005 0.000 0.279 126 V C -1.042 174.729 176.094 -0.539 0.000 1.029 126 V CA -0.512 61.530 62.300 -0.429 0.000 0.870 126 V CB 0.118 31.786 31.823 -0.258 0.000 0.984 126 V HN 0.791 nan 8.190 nan 0.000 0.451 127 Y N 6.396 126.690 120.300 -0.009 0.000 2.393 127 Y HA 0.545 5.093 4.550 -0.004 0.000 0.341 127 Y C -2.081 173.826 175.900 0.011 0.000 0.988 127 Y CA -2.787 55.314 58.100 0.002 0.000 1.078 127 Y CB 2.110 40.577 38.460 0.012 0.000 1.203 127 Y HN 0.434 nan 8.280 nan 0.000 0.453 128 P HA 0.275 nan 4.420 nan 0.000 0.276 128 P C -1.101 176.284 177.300 0.141 0.000 1.244 128 P CA -0.213 62.966 63.100 0.133 0.000 0.801 128 P CB 1.742 33.505 31.700 0.105 0.000 1.006 129 L N 1.090 122.400 121.223 0.145 0.000 2.404 129 L HA 0.637 4.974 4.340 -0.005 0.000 0.272 129 L C -0.047 176.877 176.870 0.090 0.000 0.980 129 L CA -0.806 54.096 54.840 0.104 0.000 0.836 129 L CB 1.940 44.056 42.059 0.094 0.000 1.238 129 L HN 0.419 nan 8.230 nan 0.000 0.408 130 A N 4.050 126.906 122.820 0.060 0.000 2.355 130 A HA 0.924 5.242 4.320 -0.005 0.000 0.324 130 A C -2.200 175.398 177.584 0.025 0.000 1.117 130 A CA -1.214 50.850 52.037 0.045 0.000 0.785 130 A CB 0.558 19.584 19.000 0.043 0.000 1.254 130 A HN 0.576 nan 8.150 nan 0.000 0.453 141 V N 1.578 121.474 119.914 -0.031 0.000 2.789 141 V HA 0.715 4.832 4.120 -0.005 0.000 0.311 141 V C -0.064 175.997 176.094 -0.055 0.000 1.073 141 V CA -0.543 61.737 62.300 -0.033 0.000 0.921 141 V CB 2.520 34.327 31.823 -0.027 0.000 1.009 141 V HN 0.863 nan 8.190 nan 0.000 0.426 142 T N 5.741 120.265 114.554 -0.049 0.000 2.772 142 T HA 0.661 5.008 4.350 -0.005 0.000 0.288 142 T C -0.412 174.244 174.700 -0.074 0.000 0.994 142 T CA -0.144 61.913 62.100 -0.071 0.000 0.951 142 T CB 0.353 69.200 68.868 -0.034 0.000 0.933 142 T HN 0.350 nan 8.240 nan 0.000 0.447 143 L N 2.338 123.477 121.223 -0.139 0.000 2.334 143 L HA 0.868 5.205 4.340 -0.005 0.000 0.272 143 L C 0.940 177.768 176.870 -0.070 0.000 1.020 143 L CA -0.786 54.002 54.840 -0.086 0.000 0.812 143 L CB 1.572 43.579 42.059 -0.087 0.000 1.264 143 L HN 0.692 nan 8.230 nan 0.000 0.439 144 G N -0.714 108.163 108.800 0.129 0.000 3.108 144 G HA2 0.583 4.540 3.960 -0.005 0.000 0.268 144 G HA3 0.583 4.540 3.960 -0.005 0.000 0.268 144 G C -1.790 173.388 174.900 0.464 0.000 1.361 144 G CA -0.443 44.807 45.100 0.252 0.000 1.047 144 G HN 0.668 nan 8.290 nan 0.000 0.540 145 c N 0.040 118.833 118.600 0.322 0.000 3.029 145 c HA 0.461 5.028 4.570 -0.005 0.000 0.396 145 c C -1.058 173.107 174.090 0.124 0.000 1.072 145 c CA -0.883 55.555 56.329 0.182 0.000 1.269 145 c CB -0.345 42.187 42.510 0.036 0.000 1.684 145 c HN 0.852 nan 8.230 nan 0.000 0.510 146 L N 6.738 128.039 121.223 0.129 0.000 2.281 146 L HA 0.711 5.048 4.340 -0.005 0.000 0.285 146 L C -0.411 176.526 176.870 0.112 0.000 1.074 146 L CA 0.389 55.316 54.840 0.145 0.000 0.817 146 L CB 1.297 43.482 42.059 0.210 0.000 1.168 146 L HN 0.526 nan 8.230 nan 0.000 0.434 147 V N 6.101 126.074 119.914 0.099 0.000 2.275 147 V HA 0.369 4.486 4.120 -0.005 0.000 0.272 147 V C 0.047 176.260 176.094 0.199 0.000 1.028 147 V CA -0.662 61.669 62.300 0.051 0.000 0.810 147 V CB 0.626 32.421 31.823 -0.047 0.000 1.043 147 V HN 0.749 nan 8.190 nan 0.000 0.453 148 K N 3.159 123.667 120.400 0.179 0.000 2.182 148 K HA 0.607 4.925 4.320 -0.005 0.000 0.262 148 K C 0.847 177.574 176.600 0.211 0.000 0.957 148 K CA 0.225 56.650 56.287 0.230 0.000 0.842 148 K CB 1.435 34.102 32.500 0.277 0.000 1.099 148 K HN 0.877 nan 8.250 nan 0.000 0.438 149 G N 3.712 112.618 108.800 0.176 0.000 2.314 149 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.292 149 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.292 149 G C -0.547 174.431 174.900 0.129 0.000 1.059 149 G CA 1.004 46.165 45.100 0.102 0.000 0.982 149 G HN 0.702 nan 8.290 nan 0.000 0.505 150 Y N -2.240 118.098 120.300 0.063 0.000 2.596 150 Y HA 0.893 5.440 4.550 -0.004 0.000 0.326 150 Y C -0.225 175.853 175.900 0.297 0.000 1.167 150 Y CA -2.569 55.532 58.100 0.001 0.000 1.246 150 Y CB 1.389 39.652 38.460 -0.328 0.000 1.347 150 Y HN 0.541 nan 8.280 nan 0.000 0.515 151 F N 1.952 122.059 119.950 0.261 0.000 2.680 151 F HA 0.477 5.002 4.527 -0.005 0.000 0.315 151 F C -3.097 172.979 175.800 0.460 0.000 1.099 151 F CA -1.783 56.420 58.000 0.339 0.000 1.033 151 F CB 1.868 40.971 39.000 0.171 0.000 1.285 151 F HN 0.464 nan 8.300 nan 0.000 0.457 152 P HA 0.276 nan 4.420 nan 0.000 0.321 152 P C -0.924 176.345 177.300 -0.050 0.000 1.304 152 P CA -0.191 62.392 63.100 -0.861 0.000 0.759 152 P CB 1.285 32.340 31.700 -1.075 0.000 1.385 153 E N 0.030 120.104 120.200 -0.210 0.000 2.392 153 E HA 0.246 4.593 4.350 -0.005 0.000 0.256 153 E C -1.763 174.806 176.600 -0.053 0.000 1.145 153 E CA -1.015 55.336 56.400 -0.082 0.000 0.929 153 E CB -0.197 29.326 29.700 -0.295 0.000 0.998 153 E HN 0.448 nan 8.360 nan 0.000 0.442 154 P HA 0.339 nan 4.420 nan 0.000 0.309 154 P C -0.957 176.369 177.300 0.043 0.000 1.302 154 P CA -0.548 62.566 63.100 0.025 0.000 0.835 154 P CB 1.363 33.052 31.700 -0.018 0.000 1.324 155 V N -3.855 116.027 119.914 -0.054 0.000 2.962 155 V HA 0.851 4.968 4.120 -0.005 0.000 0.313 155 V C -0.442 175.593 176.094 -0.098 0.000 1.099 155 V CA -0.737 61.473 62.300 -0.151 0.000 0.971 155 V CB 1.208 32.756 31.823 -0.457 0.000 1.028 155 V HN 0.789 nan 8.190 nan 0.000 0.430 156 T N 0.076 114.576 114.554 -0.090 0.000 2.856 156 T HA 0.821 5.168 4.350 -0.005 0.000 0.283 156 T C -0.732 173.915 174.700 -0.088 0.000 1.008 156 T CA -0.716 61.348 62.100 -0.061 0.000 0.997 156 T CB 1.545 70.387 68.868 -0.043 0.000 0.992 156 T HN 1.037 nan 8.240 nan 0.000 0.454 157 V N 3.468 123.344 119.914 -0.064 0.000 2.443 157 V HA 0.687 4.804 4.120 -0.005 0.000 0.293 157 V C 0.529 176.568 176.094 -0.090 0.000 1.021 157 V CA -0.654 61.575 62.300 -0.118 0.000 0.848 157 V CB 1.306 33.081 31.823 -0.080 0.000 0.998 157 V HN 1.300 nan 8.190 nan 0.000 0.424 158 T N 0.284 114.732 114.554 -0.176 0.000 2.910 158 T HA 0.774 5.121 4.350 -0.005 0.000 0.287 158 T C -1.360 173.192 174.700 -0.247 0.000 1.050 158 T CA -0.735 61.323 62.100 -0.071 0.000 1.011 158 T CB 2.049 70.905 68.868 -0.020 0.000 1.195 158 T HN 0.424 nan 8.240 nan 0.000 0.540 159 W N 0.415 121.710 121.300 -0.008 0.000 2.683 159 W HA 0.539 5.197 4.660 -0.004 0.000 0.329 159 W C -0.235 176.279 176.519 -0.008 0.000 1.037 159 W CA -0.390 56.950 57.345 -0.007 0.000 1.232 159 W CB 0.910 30.366 29.460 -0.007 0.000 1.390 159 W HN 0.886 nan 8.180 nan 0.000 0.465 160 N N 1.796 120.601 118.700 0.175 0.000 2.727 160 N HA -0.242 4.495 4.740 -0.005 0.000 0.249 160 N C 0.214 175.761 175.510 0.062 0.000 1.048 160 N CA 1.601 54.715 53.050 0.108 0.000 0.714 160 N CB -1.488 37.076 38.487 0.128 0.000 0.959 160 N HN 0.472 nan 8.380 nan 0.000 0.544 161 S N -2.677 113.038 115.700 0.025 0.000 3.521 161 S HA -0.132 4.335 4.470 -0.005 0.000 0.328 161 S C 1.401 176.017 174.600 0.026 0.000 1.165 161 S CA 1.672 59.877 58.200 0.008 0.000 0.941 161 S CB -1.525 61.677 63.200 0.004 0.000 0.951 161 S HN 1.667 nan 8.310 nan 0.000 0.539 162 G N -0.940 107.893 108.800 0.054 0.000 2.194 162 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.236 162 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.236 162 G C 0.871 175.807 174.900 0.060 0.000 0.987 162 G CA 0.758 45.893 45.100 0.059 0.000 0.635 162 G HN 0.743 nan 8.290 nan 0.000 0.520 163 S N -0.274 115.464 115.700 0.062 0.000 2.368 163 S HA 0.121 4.588 4.470 -0.005 0.000 0.225 163 S C 1.276 175.907 174.600 0.052 0.000 1.030 163 S CA 0.686 58.916 58.200 0.050 0.000 0.999 163 S CB -0.124 63.104 63.200 0.047 0.000 0.844 163 S HN 0.464 nan 8.310 nan 0.000 0.459 164 L N 2.900 124.173 121.223 0.083 0.000 2.401 164 L HA 0.146 4.483 4.340 -0.005 0.000 0.283 164 L C 1.298 178.195 176.870 0.045 0.000 1.151 164 L CA -0.678 54.195 54.840 0.055 0.000 0.942 164 L CB 0.219 42.322 42.059 0.073 0.000 1.283 164 L HN 0.330 nan 8.230 nan 0.000 0.442 165 S N 1.269 116.977 115.700 0.013 0.000 2.303 165 S HA 0.057 4.524 4.470 -0.005 0.000 0.170 165 S C 0.924 175.501 174.600 -0.039 0.000 1.226 165 S CA -0.235 57.967 58.200 0.003 0.000 1.750 165 S CB -0.151 63.051 63.200 0.002 0.000 0.714 165 S HN 0.480 nan 8.310 nan 0.000 0.383 166 S N 0.596 116.265 115.700 -0.050 0.000 2.580 166 S HA 0.484 4.951 4.470 -0.005 0.000 0.266 166 S C 1.354 175.867 174.600 -0.146 0.000 1.354 166 S CA 0.307 58.454 58.200 -0.089 0.000 1.008 166 S CB 0.212 63.382 63.200 -0.049 0.000 0.898 166 S HN 1.472 nan 8.310 nan 0.000 0.555 167 G N -0.339 108.325 108.800 -0.227 0.000 2.258 167 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.233 167 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.233 167 G C 0.027 174.657 174.900 -0.450 0.000 1.006 167 G CA -0.057 44.889 45.100 -0.256 0.000 0.620 167 G HN 0.745 nan 8.290 nan 0.000 0.511 168 V N 3.305 122.948 119.914 -0.451 0.000 2.461 168 V HA 0.584 4.701 4.120 -0.005 0.000 0.275 168 V C -0.065 175.752 176.094 -0.462 0.000 1.047 168 V CA -0.366 61.713 62.300 -0.367 0.000 0.955 168 V CB 1.209 32.975 31.823 -0.094 0.000 0.988 168 V HN 0.384 nan 8.190 nan 0.000 0.471 169 H N 2.210 121.352 119.070 0.120 0.000 3.013 169 H HA 0.342 4.896 4.556 -0.004 0.000 0.326 169 H C -0.416 175.107 175.328 0.324 0.000 0.973 169 H CA -0.496 55.647 56.048 0.158 0.000 1.369 169 H CB 1.900 31.746 29.762 0.140 0.000 1.598 169 H HN 0.517 nan 8.280 nan 0.000 0.518 170 T N 4.644 119.412 114.554 0.358 0.000 2.744 170 T HA 0.290 4.638 4.350 -0.005 0.000 0.291 170 T C 0.382 175.309 174.700 0.378 0.000 0.957 170 T CA -0.428 61.907 62.100 0.392 0.000 1.002 170 T CB 0.164 69.179 68.868 0.244 0.000 0.919 170 T HN 0.128 nan 8.240 nan 0.000 0.468 171 F N 3.514 123.545 119.950 0.135 0.000 2.378 171 F HA 0.419 4.943 4.527 -0.005 0.000 0.319 171 F C -1.739 174.124 175.800 0.105 0.000 1.155 171 F CA -2.522 55.543 58.000 0.108 0.000 1.157 171 F CB -0.271 38.789 39.000 0.100 0.000 1.252 171 F HN 0.329 nan 8.300 nan 0.000 0.550 172 P HA 0.283 nan 4.420 nan 0.000 0.275 172 P C -0.966 176.460 177.300 0.210 0.000 1.227 172 P CA -0.328 62.875 63.100 0.171 0.000 0.781 172 P CB 0.617 32.385 31.700 0.113 0.000 0.906 173 A N 2.812 125.751 122.820 0.198 0.000 2.406 173 A HA 0.364 4.682 4.320 -0.005 0.000 0.243 173 A C -0.043 177.678 177.584 0.228 0.000 1.082 173 A CA -0.031 52.148 52.037 0.236 0.000 0.786 173 A CB 0.108 19.254 19.000 0.243 0.000 1.029 173 A HN 0.396 nan 8.150 nan 0.000 0.495 174 V N 0.848 120.894 119.914 0.220 0.000 2.815 174 V HA 0.502 4.619 4.120 -0.005 0.000 0.314 174 V C -0.699 175.479 176.094 0.141 0.000 1.064 174 V CA -0.543 61.854 62.300 0.162 0.000 0.952 174 V CB 1.693 33.583 31.823 0.112 0.000 1.020 174 V HN 0.814 nan 8.190 nan 0.000 0.439 175 L N 3.901 125.152 121.223 0.048 0.000 2.319 175 L HA 0.766 5.104 4.340 -0.005 0.000 0.281 175 L C -0.735 176.058 176.870 -0.130 0.000 1.005 175 L CA 0.105 54.858 54.840 -0.145 0.000 0.828 175 L CB 1.398 43.331 42.059 -0.209 0.000 1.227 175 L HN 0.737 nan 8.230 nan 0.000 0.415 176 Q N 2.854 122.562 119.800 -0.154 0.000 2.268 176 Q HA 0.563 4.900 4.340 -0.005 0.000 0.266 176 Q C -0.363 175.561 176.000 -0.127 0.000 1.006 176 Q CA -0.035 55.704 55.803 -0.106 0.000 0.824 176 Q CB 1.975 30.681 28.738 -0.054 0.000 1.306 176 Q HN 0.641 nan 8.270 nan 0.000 0.424 177 S N 4.019 119.648 115.700 -0.119 0.000 3.858 177 S HA -0.134 4.334 4.470 -0.005 0.000 0.356 177 S C -0.497 173.996 174.600 -0.179 0.000 1.013 177 S CA 0.862 58.989 58.200 -0.120 0.000 1.083 177 S CB -1.405 61.743 63.200 -0.087 0.000 0.883 177 S HN 0.900 nan 8.310 nan 0.000 0.475 178 D N -1.455 118.809 120.400 -0.227 0.000 3.018 178 D HA -0.223 4.414 4.640 -0.005 0.000 0.224 178 D C 0.002 176.071 176.300 -0.385 0.000 1.185 178 D CA 1.581 55.385 54.000 -0.327 0.000 0.858 178 D CB -1.178 39.417 40.800 -0.341 0.000 1.112 178 D HN 0.646 nan 8.370 nan 0.000 0.415 179 L N -0.645 120.384 121.223 -0.323 0.000 2.370 179 L HA 0.501 4.838 4.340 -0.005 0.000 0.266 179 L C -0.182 176.473 176.870 -0.359 0.000 1.002 179 L CA -1.119 53.572 54.840 -0.249 0.000 0.818 179 L CB 1.503 43.491 42.059 -0.118 0.000 1.325 179 L HN -0.206 nan 8.230 nan 0.000 0.418 180 Y N -0.095 120.009 120.300 -0.327 0.000 2.387 180 Y HA 0.561 5.109 4.550 -0.005 0.000 0.330 180 Y C 0.234 175.886 175.900 -0.412 0.000 1.133 180 Y CA -0.474 57.338 58.100 -0.480 0.000 1.152 180 Y CB 2.198 40.133 38.460 -0.876 0.000 1.215 180 Y HN 0.364 nan 8.280 nan 0.000 0.466 181 T N 4.603 119.212 114.554 0.092 0.000 2.916 181 T HA 0.647 4.994 4.350 -0.005 0.000 0.298 181 T C -1.417 173.451 174.700 0.279 0.000 1.031 181 T CA -0.652 61.581 62.100 0.223 0.000 0.993 181 T CB 1.110 70.061 68.868 0.139 0.000 1.045 181 T HN 0.492 nan 8.240 nan 0.000 0.454 182 L N 0.201 121.617 121.223 0.322 0.000 2.502 182 L HA 1.047 5.384 4.340 -0.005 0.000 0.253 182 L C -0.798 176.182 176.870 0.184 0.000 1.070 182 L CA -0.820 54.174 54.840 0.257 0.000 0.871 182 L CB 1.717 43.952 42.059 0.293 0.000 1.487 182 L HN 0.541 nan 8.230 nan 0.000 0.408 183 S N -0.238 115.559 115.700 0.163 0.000 2.549 183 S HA 0.864 5.331 4.470 -0.005 0.000 0.280 183 S C -1.269 173.440 174.600 0.182 0.000 1.109 183 S CA -0.035 58.227 58.200 0.102 0.000 0.905 183 S CB 1.464 64.635 63.200 -0.049 0.000 1.081 183 S HN 1.221 nan 8.310 nan 0.000 0.477 184 S N 1.699 117.535 115.700 0.226 0.000 2.568 184 S HA 0.879 5.346 4.470 -0.005 0.000 0.293 184 S C -1.076 173.785 174.600 0.435 0.000 1.089 184 S CA -0.266 58.167 58.200 0.388 0.000 0.945 184 S CB 1.411 64.862 63.200 0.417 0.000 1.077 184 S HN 1.222 nan 8.310 nan 0.000 0.485 185 S N 1.451 117.371 115.700 0.365 0.000 2.564 185 S HA 0.827 5.294 4.470 -0.005 0.000 0.274 185 S C -1.289 173.127 174.600 -0.307 0.000 1.124 185 S CA -0.737 57.498 58.200 0.059 0.000 0.869 185 S CB 1.311 64.565 63.200 0.091 0.000 1.105 185 S HN 1.254 nan 8.310 nan 0.000 0.472 186 V N 1.024 120.528 119.914 -0.684 0.000 2.841 186 V HA 0.764 4.882 4.120 -0.005 0.000 0.310 186 V C -1.111 174.730 176.094 -0.423 0.000 1.090 186 V CA -0.061 61.796 62.300 -0.739 0.000 0.930 186 V CB 2.259 33.287 31.823 -1.326 0.000 1.014 186 V HN 1.141 nan 8.190 nan 0.000 0.425 187 T N 5.271 119.667 114.554 -0.264 0.000 2.797 187 T HA 0.691 5.038 4.350 -0.005 0.000 0.279 187 T C -1.047 173.570 174.700 -0.139 0.000 0.991 187 T CA -0.258 61.751 62.100 -0.151 0.000 0.979 187 T CB 1.439 70.267 68.868 -0.067 0.000 0.943 187 T HN 0.778 nan 8.240 nan 0.000 0.444 188 V N 5.413 125.263 119.914 -0.107 0.000 2.971 188 V HA 0.588 4.705 4.120 -0.005 0.000 0.309 188 V C -2.488 173.577 176.094 -0.048 0.000 1.130 188 V CA -2.654 59.599 62.300 -0.080 0.000 0.964 188 V CB 2.605 34.377 31.823 -0.086 0.000 1.029 188 V HN 0.658 nan 8.190 nan 0.000 0.427 189 P HA -0.032 nan 4.420 nan 0.000 0.261 189 P C 0.740 178.029 177.300 -0.018 0.000 1.165 189 P CA 0.744 63.831 63.100 -0.021 0.000 0.759 189 P CB 0.763 32.453 31.700 -0.016 0.000 0.772 190 S N 2.647 118.339 115.700 -0.014 0.000 2.440 190 S HA -0.140 4.327 4.470 -0.005 0.000 0.238 190 S C 1.817 176.413 174.600 -0.006 0.000 1.010 190 S CA 1.708 59.901 58.200 -0.011 0.000 0.972 190 S CB -0.589 62.607 63.200 -0.008 0.000 0.774 190 S HN 0.618 nan 8.310 nan 0.000 0.501 191 S N 2.716 118.413 115.700 -0.005 0.000 2.354 191 S HA -0.047 4.420 4.470 -0.005 0.000 0.219 191 S C -0.314 174.286 174.600 -0.001 0.000 1.035 191 S CA 1.294 59.492 58.200 -0.002 0.000 1.037 191 S CB -2.234 60.965 63.200 -0.002 0.000 0.956 191 S HN 0.606 nan 8.310 nan 0.000 0.428 192 P HA -0.016 nan 4.420 nan 0.000 0.229 192 P C 1.318 178.620 177.300 0.004 0.000 1.160 192 P CA 0.984 64.086 63.100 0.002 0.000 0.777 192 P CB -0.091 31.609 31.700 0.001 0.000 0.814 193 R N 2.888 123.386 120.500 -0.002 0.000 2.271 193 R HA -0.188 4.149 4.340 -0.005 0.000 0.235 193 R C -0.722 175.585 176.300 0.011 0.000 1.112 193 R CA 3.371 59.471 56.100 -0.001 0.000 0.886 193 R CB -2.557 27.741 30.300 -0.004 0.000 0.934 193 R HN 0.203 nan 8.270 nan 0.000 0.420 194 P HA 0.145 nan 4.420 nan 0.000 0.242 194 P C 0.946 178.257 177.300 0.017 0.000 1.176 194 P CA 1.267 64.378 63.100 0.018 0.000 0.859 194 P CB 0.237 31.946 31.700 0.015 0.000 1.010 195 S N -0.160 115.548 115.700 0.013 0.000 2.370 195 S HA -0.125 4.342 4.470 -0.005 0.000 0.226 195 S C 0.969 175.578 174.600 0.015 0.000 1.033 195 S CA 0.802 59.010 58.200 0.013 0.000 1.011 195 S CB -0.957 62.248 63.200 0.009 0.000 0.852 195 S HN 0.248 nan 8.310 nan 0.000 0.457 196 E N 0.729 120.940 120.200 0.017 0.000 2.267 196 E HA 0.442 4.790 4.350 -0.005 0.000 0.258 196 E C -0.822 175.796 176.600 0.031 0.000 1.074 196 E CA -0.671 55.742 56.400 0.022 0.000 0.915 196 E CB 0.870 30.582 29.700 0.020 0.000 1.186 196 E HN 0.115 nan 8.360 nan 0.000 0.439 197 T N 0.788 115.364 114.554 0.036 0.000 2.845 197 T HA 0.354 4.701 4.350 -0.005 0.000 0.288 197 T C -0.450 174.294 174.700 0.072 0.000 0.980 197 T CA -0.591 61.539 62.100 0.049 0.000 1.071 197 T CB 0.855 69.748 68.868 0.041 0.000 0.941 197 T HN 0.082 nan 8.240 nan 0.000 0.487 198 V N 3.958 123.932 119.914 0.101 0.000 2.483 198 V HA 0.667 4.784 4.120 -0.005 0.000 0.297 198 V C 0.087 176.311 176.094 0.216 0.000 1.027 198 V CA -0.804 61.600 62.300 0.173 0.000 0.855 198 V CB 1.781 33.706 31.823 0.171 0.000 0.995 198 V HN 1.151 nan 8.190 nan 0.000 0.424 199 T N 0.930 115.614 114.554 0.215 0.000 2.916 199 T HA 0.546 4.894 4.350 -0.005 0.000 0.298 199 T C -0.301 174.310 174.700 -0.148 0.000 1.031 199 T CA -0.777 61.363 62.100 0.066 0.000 0.993 199 T CB 1.264 70.132 68.868 0.001 0.000 1.045 199 T HN 0.868 nan 8.240 nan 0.000 0.454 200 c N 2.476 120.757 118.600 -0.532 0.000 2.350 200 c HA 0.766 5.333 4.570 -0.005 0.000 0.348 200 c C -0.057 173.721 174.090 -0.520 0.000 1.260 200 c CA -1.037 54.679 56.329 -1.022 0.000 1.966 200 c CB -0.985 40.633 42.510 -1.487 0.000 2.380 200 c HN 0.947 nan 8.230 nan 0.000 0.535 201 N N 1.295 119.723 118.700 -0.453 0.000 2.446 201 N HA 0.570 5.308 4.740 -0.005 0.000 0.265 201 N C -1.124 174.235 175.510 -0.252 0.000 0.975 201 N CA -0.466 52.426 53.050 -0.263 0.000 0.928 201 N CB 1.697 40.079 38.487 -0.176 0.000 1.160 201 N HN 0.625 nan 8.380 nan 0.000 0.495 202 V N 1.219 121.005 119.914 -0.213 0.000 2.384 202 V HA 0.785 4.902 4.120 -0.005 0.000 0.287 202 V C -0.163 175.849 176.094 -0.137 0.000 1.020 202 V CA -0.826 61.360 62.300 -0.190 0.000 0.850 202 V CB 1.138 32.835 31.823 -0.210 0.000 0.987 202 V HN 0.767 nan 8.190 nan 0.000 0.436 203 A N 3.116 125.868 122.820 -0.114 0.000 2.342 203 A HA 0.761 5.079 4.320 -0.005 0.000 0.323 203 A C -0.852 176.710 177.584 -0.037 0.000 1.125 203 A CA -0.483 51.512 52.037 -0.070 0.000 0.785 203 A CB 0.807 19.768 19.000 -0.065 0.000 1.221 203 A HN 1.017 nan 8.150 nan 0.000 0.463 204 H N 3.533 122.523 119.070 -0.133 0.000 2.569 204 H HA 0.432 4.985 4.556 -0.005 0.000 0.247 204 H C -2.461 172.821 175.328 -0.077 0.000 1.346 204 H CA -1.958 54.012 56.048 -0.130 0.000 1.502 204 H CB 1.137 30.824 29.762 -0.126 0.000 1.512 204 H HN 0.340 nan 8.280 nan 0.000 0.502 205 P HA -0.277 nan 4.420 nan 0.000 0.218 205 P C 1.373 178.501 177.300 -0.286 0.000 1.154 205 P CA 2.436 65.414 63.100 -0.203 0.000 0.872 205 P CB 0.158 31.762 31.700 -0.160 0.000 0.790 206 A N -0.479 122.034 122.820 -0.512 0.000 2.084 206 A HA -0.192 4.125 4.320 -0.005 0.000 0.221 206 A C 2.042 179.482 177.584 -0.240 0.000 1.161 206 A CA 2.307 54.099 52.037 -0.408 0.000 0.653 206 A CB -1.236 17.464 19.000 -0.500 0.000 0.802 206 A HN 0.399 nan 8.150 nan 0.000 0.457 207 S N -3.055 112.517 115.700 -0.213 0.000 2.629 207 S HA 0.305 4.772 4.470 -0.005 0.000 0.236 207 S C 0.623 175.215 174.600 -0.013 0.000 1.010 207 S CA 0.778 58.974 58.200 -0.007 0.000 0.981 207 S CB -0.087 63.219 63.200 0.175 0.000 0.919 207 S HN 0.839 nan 8.310 nan 0.000 0.514 208 S N 1.309 116.976 115.700 -0.056 0.000 3.358 208 S HA -0.171 4.296 4.470 -0.005 0.000 0.309 208 S C 0.476 175.065 174.600 -0.019 0.000 1.247 208 S CA 1.279 59.455 58.200 -0.040 0.000 0.961 208 S CB -2.763 60.418 63.200 -0.033 0.000 1.074 208 S HN 1.158 nan 8.310 nan 0.000 0.625 209 T N -0.593 113.964 114.554 0.004 0.000 2.806 209 T HA 0.651 4.998 4.350 -0.005 0.000 0.290 209 T C -0.670 174.024 174.700 -0.011 0.000 0.966 209 T CA -0.638 61.466 62.100 0.007 0.000 1.060 209 T CB 2.025 70.914 68.868 0.036 0.000 0.927 209 T HN 0.394 nan 8.240 nan 0.000 0.485 210 K N 2.387 122.768 120.400 -0.033 0.000 2.482 210 K HA 0.621 4.938 4.320 -0.005 0.000 0.251 210 K C -1.982 174.579 176.600 -0.064 0.000 0.936 210 K CA -0.867 55.388 56.287 -0.053 0.000 0.791 210 K CB 2.008 34.478 32.500 -0.050 0.000 1.213 210 K HN 0.560 nan 8.250 nan 0.000 0.428 211 V N 3.603 123.464 119.914 -0.089 0.000 2.569 211 V HA 0.282 4.399 4.120 -0.005 0.000 0.301 211 V C -1.246 174.774 176.094 -0.122 0.000 1.044 211 V CA -0.960 61.280 62.300 -0.099 0.000 0.874 211 V CB 1.905 33.660 31.823 -0.113 0.000 1.002 211 V HN 0.808 nan 8.190 nan 0.000 0.424 212 D N 3.923 124.261 120.400 -0.104 0.000 2.329 212 D HA 0.386 5.024 4.640 -0.005 0.000 0.232 212 D C -0.293 175.945 176.300 -0.102 0.000 1.088 212 D CA -0.473 53.458 54.000 -0.114 0.000 0.835 212 D CB 2.218 42.970 40.800 -0.081 0.000 1.078 212 D HN 0.266 nan 8.370 nan 0.000 0.495 213 K N 1.822 122.143 120.400 -0.131 0.000 2.265 213 K HA 0.172 4.490 4.320 -0.005 0.000 0.267 213 K C -0.272 176.295 176.600 -0.055 0.000 0.994 213 K CA -0.712 55.520 56.287 -0.093 0.000 0.860 213 K CB 1.233 33.666 32.500 -0.111 0.000 1.099 213 K HN 0.109 nan 8.250 nan 0.000 0.448 214 K N 4.782 125.175 120.400 -0.012 0.000 2.350 214 K HA 0.165 4.483 4.320 -0.005 0.000 0.279 214 K C -0.411 176.223 176.600 0.056 0.000 1.027 214 K CA -0.442 55.860 56.287 0.025 0.000 0.969 214 K CB 0.506 33.020 32.500 0.023 0.000 0.954 214 K HN 0.487 nan 8.250 nan 0.000 0.474 215 I N 4.818 125.447 120.570 0.098 0.000 2.312 215 I HA 0.153 4.320 4.170 -0.005 0.000 0.291 215 I C -0.134 176.034 176.117 0.084 0.000 1.031 215 I CA -0.064 61.310 61.300 0.122 0.000 1.293 215 I CB 0.859 38.981 38.000 0.203 0.000 1.403 215 I HN 0.676 nan 8.210 nan 0.000 0.484 216 E N 6.975 127.216 120.200 0.069 0.000 2.238 216 E HA 0.517 4.865 4.350 -0.005 0.000 0.267 216 E C -2.406 174.220 176.600 0.044 0.000 0.887 216 E CA -1.857 54.574 56.400 0.050 0.000 0.769 216 E CB 1.238 30.963 29.700 0.042 0.000 1.187 216 E HN 0.320 nan 8.360 nan 0.000 0.416 217 P HA 0.008 nan 4.420 nan 0.000 0.266 217 P C -1.005 176.310 177.300 0.024 0.000 1.193 217 P CA 0.237 63.353 63.100 0.027 0.000 0.770 217 P CB 0.582 32.295 31.700 0.021 0.000 0.836 218 A N 0.000 122.832 122.820 0.020 0.000 2.254 218 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 218 A CA 0.000 52.047 52.037 0.017 0.000 0.836 218 A CB 0.000 19.009 19.000 0.014 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486