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 1g6r_1_B DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGGKVT LSCNQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLILE LATPSQTSVY FCASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY CLSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRADCXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXL 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 0.000 176.620 176.600 0.034 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 A N 0.971 123.790 122.820 -0.002 0.000 2.089 2 A HA 0.302 4.622 4.320 0.000 0.000 0.260 2 A C -0.011 177.636 177.584 0.106 0.000 1.378 2 A CA 1.456 53.490 52.037 -0.006 0.000 0.714 2 A CB -2.051 17.007 19.000 0.096 0.000 1.180 2 A HN 1.331 nan 8.150 nan 0.000 0.304 3 A N 0.081 122.931 122.820 0.051 0.000 2.490 3 A HA 0.778 5.099 4.320 0.000 0.000 0.292 3 A C -0.846 176.795 177.584 0.096 0.000 1.047 3 A CA 0.058 52.192 52.037 0.162 0.000 0.632 3 A CB 0.508 19.593 19.000 0.142 0.000 1.323 3 A HN 1.871 nan 8.150 nan 0.000 0.448 4 V N 1.079 121.075 119.914 0.138 0.000 2.531 4 V HA 0.602 4.722 4.120 0.000 0.000 0.301 4 V C 0.056 176.201 176.094 0.086 0.000 1.034 4 V CA -0.342 62.016 62.300 0.095 0.000 0.865 4 V CB 1.875 33.763 31.823 0.108 0.000 0.995 4 V HN 0.965 nan 8.190 nan 0.000 0.424 5 T N 4.890 119.481 114.554 0.061 0.000 2.889 5 T HA 0.434 4.784 4.350 0.000 0.000 0.291 5 T C -0.362 174.376 174.700 0.063 0.000 0.995 5 T CA -0.141 61.996 62.100 0.061 0.000 1.092 5 T CB 0.840 69.739 68.868 0.052 0.000 0.954 5 T HN 0.723 nan 8.240 nan 0.000 0.506 6 Q N 2.049 121.890 119.800 0.070 0.000 2.374 6 Q HA 0.484 4.824 4.340 0.000 0.000 0.250 6 Q C -1.764 174.286 176.000 0.083 0.000 0.918 6 Q CA -0.410 55.448 55.803 0.091 0.000 0.778 6 Q CB 0.949 29.729 28.738 0.071 0.000 1.328 6 Q HN 0.693 nan 8.270 nan 0.000 0.445 7 S N 3.907 119.664 115.700 0.094 0.000 2.556 7 S HA 0.628 5.098 4.470 0.000 0.000 0.271 7 S C -2.768 171.870 174.600 0.065 0.000 1.135 7 S CA -0.885 57.354 58.200 0.065 0.000 0.858 7 S CB 1.955 65.187 63.200 0.053 0.000 1.114 7 S HN 0.600 nan 8.310 nan 0.000 0.468 8 P HA 0.135 nan 4.420 nan 0.000 0.269 8 P C -0.040 177.275 177.300 0.025 0.000 1.211 8 P CA -0.045 63.077 63.100 0.036 0.000 0.781 8 P CB 0.886 32.601 31.700 0.026 0.000 0.877 9 R N 0.914 121.424 120.500 0.016 0.000 2.062 9 R HA 0.124 4.464 4.340 0.000 0.000 0.218 9 R C 0.769 176.995 176.300 -0.124 0.000 1.161 9 R CA 0.788 56.858 56.100 -0.051 0.000 0.994 9 R CB -0.085 30.182 30.300 -0.055 0.000 0.888 9 R HN 0.618 nan 8.270 nan 0.000 0.442 10 N N 1.081 119.710 118.700 -0.120 0.000 2.321 10 N HA 0.262 5.002 4.740 0.000 0.000 0.299 10 N C -1.262 174.286 175.510 0.064 0.000 1.048 10 N CA -0.619 52.343 53.050 -0.147 0.000 0.836 10 N CB 2.065 40.354 38.487 -0.330 0.000 1.269 10 N HN -0.198 nan 8.380 nan 0.000 0.486 11 K N 1.473 121.931 120.400 0.095 0.000 2.550 11 K HA 0.463 4.784 4.320 0.000 0.000 0.252 11 K C -2.063 174.629 176.600 0.154 0.000 0.943 11 K CA -0.480 55.871 56.287 0.108 0.000 0.806 11 K CB 1.584 34.111 32.500 0.045 0.000 1.289 11 K HN 0.286 nan 8.250 nan 0.000 0.435 12 V N 1.913 121.873 119.914 0.076 0.000 2.876 12 V HA 1.008 5.128 4.120 0.000 0.000 0.312 12 V C -0.917 175.196 176.094 0.031 0.000 1.085 12 V CA -0.253 62.071 62.300 0.041 0.000 0.945 12 V CB 1.716 33.498 31.823 -0.069 0.000 1.017 12 V HN 1.017 nan 8.190 nan 0.000 0.428 13 A N 2.198 125.045 122.820 0.044 0.000 2.586 13 A HA 0.820 5.140 4.320 0.000 0.000 0.291 13 A C -0.856 176.763 177.584 0.058 0.000 1.062 13 A CA -0.133 51.932 52.037 0.046 0.000 0.666 13 A CB 1.298 20.312 19.000 0.024 0.000 1.281 13 A HN 1.652 nan 8.150 nan 0.000 0.421 14 V N -1.164 118.787 119.914 0.061 0.000 3.214 14 V HA 0.677 4.798 4.120 0.000 0.000 0.306 14 V C 0.759 176.876 176.094 0.038 0.000 1.078 14 V CA -0.065 62.273 62.300 0.064 0.000 1.077 14 V CB 0.339 32.201 31.823 0.065 0.000 1.121 14 V HN 1.011 nan 8.190 nan 0.000 0.468 15 T N 1.693 116.270 114.554 0.039 0.000 2.724 15 T HA 0.386 4.736 4.350 0.000 0.000 0.324 15 T C 1.438 176.139 174.700 0.003 0.000 1.071 15 T CA 1.303 63.414 62.100 0.018 0.000 1.061 15 T CB 0.145 69.027 68.868 0.022 0.000 0.990 15 T HN 2.086 nan 8.240 nan 0.000 0.543 16 G N 0.130 108.921 108.800 -0.014 0.000 2.270 16 G HA2 -0.228 3.732 3.960 0.000 0.000 0.268 16 G HA3 -0.228 3.732 3.960 0.000 0.000 0.268 16 G C 0.628 175.510 174.900 -0.030 0.000 0.982 16 G CA 0.514 45.601 45.100 -0.022 0.000 0.628 16 G HN 1.152 nan 8.290 nan 0.000 0.544 17 G N -0.404 108.380 108.800 -0.026 0.000 2.750 17 G HA2 0.408 4.368 3.960 0.000 0.000 0.250 17 G HA3 0.408 4.368 3.960 0.000 0.000 0.250 17 G C 0.071 174.935 174.900 -0.060 0.000 1.230 17 G CA 0.626 45.708 45.100 -0.031 0.000 0.883 17 G HN 0.971 nan 8.290 nan 0.000 0.573 18 K N -0.263 120.099 120.400 -0.063 0.000 2.716 18 K HA 0.469 4.790 4.320 0.000 0.000 0.249 18 K C -1.164 175.383 176.600 -0.090 0.000 1.004 18 K CA -0.574 55.659 56.287 -0.089 0.000 0.968 18 K CB 1.433 33.886 32.500 -0.079 0.000 1.214 18 K HN 0.319 nan 8.250 nan 0.000 0.476 19 V N 1.543 121.387 119.914 -0.118 0.000 3.096 19 V HA 0.574 4.695 4.120 0.000 0.000 0.319 19 V C -0.239 175.763 176.094 -0.154 0.000 1.103 19 V CA -0.841 61.391 62.300 -0.113 0.000 1.016 19 V CB 2.137 33.901 31.823 -0.099 0.000 1.090 19 V HN 0.770 nan 8.190 nan 0.000 0.449 20 T N 3.613 118.087 114.554 -0.134 0.000 3.141 20 T HA 0.370 4.720 4.350 0.000 0.000 0.377 20 T C -0.409 174.205 174.700 -0.143 0.000 1.258 20 T CA -0.321 61.685 62.100 -0.156 0.000 1.263 20 T CB 0.092 68.897 68.868 -0.104 0.000 1.066 20 T HN 0.640 nan 8.240 nan 0.000 0.546 21 L N 0.665 121.755 121.223 -0.221 0.000 2.369 21 L HA 0.636 4.976 4.340 0.000 0.000 0.279 21 L C 0.182 177.008 176.870 -0.074 0.000 1.108 21 L CA -0.305 54.445 54.840 -0.149 0.000 0.852 21 L CB 0.216 42.144 42.059 -0.218 0.000 1.169 21 L HN 0.259 nan 8.230 nan 0.000 0.452 22 S N 2.904 118.637 115.700 0.055 0.000 2.552 22 S HA 0.598 5.068 4.470 0.000 0.000 0.271 22 S C -0.192 174.570 174.600 0.271 0.000 1.168 22 S CA -0.353 57.930 58.200 0.138 0.000 1.026 22 S CB 1.498 64.748 63.200 0.084 0.000 1.120 22 S HN 0.932 nan 8.310 nan 0.000 0.514 23 C N 1.456 120.879 119.300 0.205 0.000 3.259 23 C HA 0.404 4.864 4.460 0.000 0.000 0.451 23 C C -1.422 173.642 174.990 0.124 0.000 0.923 23 C CA -0.868 58.246 59.018 0.160 0.000 1.168 23 C CB -0.485 27.335 27.740 0.133 0.000 1.590 23 C HN 0.838 nan 8.230 nan 0.000 0.644 24 N N 2.380 121.130 118.700 0.083 0.000 2.530 24 N HA 0.669 5.409 4.740 0.000 0.000 0.283 24 N C -1.117 174.418 175.510 0.043 0.000 1.238 24 N CA -0.294 52.793 53.050 0.062 0.000 0.971 24 N CB 1.489 40.003 38.487 0.045 0.000 1.195 24 N HN 0.855 nan 8.380 nan 0.000 0.583 25 Q N -0.318 119.493 119.800 0.018 0.000 2.281 25 Q HA 0.258 4.598 4.340 0.000 0.000 0.263 25 Q C -1.266 174.702 176.000 -0.052 0.000 0.989 25 Q CA -0.434 55.359 55.803 -0.017 0.000 0.852 25 Q CB 0.958 29.686 28.738 -0.017 0.000 1.337 25 Q HN 0.700 nan 8.270 nan 0.000 0.418 26 T N 0.435 114.940 114.554 -0.082 0.000 3.313 26 T HA 0.339 4.689 4.350 0.000 0.000 0.263 26 T C -0.328 174.266 174.700 -0.177 0.000 0.983 26 T CA -0.179 61.862 62.100 -0.097 0.000 0.963 26 T CB -0.558 68.272 68.868 -0.062 0.000 1.141 26 T HN 0.656 nan 8.240 nan 0.000 0.526 27 N N -0.203 118.333 118.700 -0.273 0.000 2.361 27 N HA 0.120 4.860 4.740 0.000 0.000 0.253 27 N C 0.097 175.265 175.510 -0.570 0.000 1.413 27 N CA -0.702 52.052 53.050 -0.493 0.000 0.821 27 N CB -0.599 37.404 38.487 -0.805 0.000 1.380 27 N HN 0.054 nan 8.380 nan 0.000 0.493 28 N N 0.439 118.971 118.700 -0.279 0.000 2.537 28 N HA -0.246 4.494 4.740 0.000 0.000 0.242 28 N C -0.702 174.759 175.510 -0.081 0.000 1.219 28 N CA 1.214 54.172 53.050 -0.154 0.000 0.747 28 N CB -1.154 37.276 38.487 -0.095 0.000 1.127 28 N HN 0.616 nan 8.380 nan 0.000 0.565 29 H N 0.604 119.636 119.070 -0.063 0.000 2.897 29 H HA 0.076 4.632 4.556 0.000 0.000 0.347 29 H C 1.415 176.716 175.328 -0.046 0.000 1.068 29 H CA 0.101 56.119 56.048 -0.050 0.000 1.426 29 H CB 0.664 30.396 29.762 -0.050 0.000 1.410 29 H HN 0.165 nan 8.280 nan 0.000 0.597 30 N N 1.747 120.504 118.700 0.094 0.000 2.173 30 N HA -0.119 4.621 4.740 0.000 0.000 0.184 30 N C -0.051 175.432 175.510 -0.044 0.000 1.025 30 N CA 0.528 53.594 53.050 0.027 0.000 0.852 30 N CB -0.008 38.510 38.487 0.052 0.000 0.998 30 N HN 0.504 nan 8.380 nan 0.000 0.427 31 N N 0.648 119.306 118.700 -0.071 0.000 2.415 31 N HA 0.234 4.974 4.740 0.000 0.000 0.248 31 N C -0.372 174.970 175.510 -0.280 0.000 1.271 31 N CA 0.590 53.482 53.050 -0.264 0.000 0.913 31 N CB 0.531 38.876 38.487 -0.236 0.000 1.129 31 N HN 0.115 nan 8.380 nan 0.000 0.444 32 M N 0.667 119.910 119.600 -0.594 0.000 2.471 32 M HA 0.341 4.821 4.480 0.000 0.000 0.284 32 M C -1.619 174.367 176.300 -0.522 0.000 1.203 32 M CA -0.590 54.480 55.300 -0.382 0.000 0.915 32 M CB 1.757 34.132 32.600 -0.374 0.000 1.734 32 M HN 0.434 nan 8.290 nan 0.000 0.485 33 Y N -0.856 119.474 120.300 0.050 0.000 2.705 33 Y HA 0.666 5.216 4.550 0.000 0.000 0.332 33 Y C -1.437 174.403 175.900 -0.100 0.000 1.157 33 Y CA -1.003 57.143 58.100 0.078 0.000 1.091 33 Y CB 1.536 39.919 38.460 -0.129 0.000 1.301 33 Y HN 0.693 nan 8.280 nan 0.000 0.488 34 W N 0.814 122.235 121.300 0.202 0.000 2.957 34 W HA 0.511 5.171 4.660 0.000 0.000 0.327 34 W C -1.776 174.777 176.519 0.057 0.000 1.039 34 W CA -0.459 56.957 57.345 0.119 0.000 1.257 34 W CB 0.931 30.359 29.460 -0.053 0.000 1.238 34 W HN 0.340 nan 8.180 nan 0.000 0.406 35 Y N 1.314 121.891 120.300 0.462 0.000 2.568 35 Y HA 0.623 5.173 4.550 0.000 0.000 0.327 35 Y C 0.399 176.535 175.900 0.394 0.000 1.163 35 Y CA -1.195 57.116 58.100 0.353 0.000 1.219 35 Y CB 1.698 40.323 38.460 0.276 0.000 1.308 35 Y HN 0.171 nan 8.280 nan 0.000 0.503 36 R N 2.126 122.874 120.500 0.413 0.000 2.422 36 R HA 0.234 4.574 4.340 0.000 0.000 0.307 36 R C -1.386 174.977 176.300 0.106 0.000 1.004 36 R CA -0.575 55.624 56.100 0.166 0.000 0.882 36 R CB 0.892 31.232 30.300 0.067 0.000 1.164 36 R HN 0.787 nan 8.270 nan 0.000 0.489 37 Q N 3.812 123.677 119.800 0.108 0.000 2.294 37 Q HA 0.180 4.520 4.340 0.000 0.000 0.257 37 Q C -1.296 174.714 176.000 0.017 0.000 0.955 37 Q CA -0.116 55.740 55.803 0.088 0.000 0.936 37 Q CB 1.031 29.870 28.738 0.168 0.000 1.188 37 Q HN 0.532 nan 8.270 nan 0.000 0.420 38 D N 2.520 122.937 120.400 0.028 0.000 2.756 38 D HA 0.186 4.827 4.640 0.000 0.000 0.226 38 D C -0.645 175.690 176.300 0.058 0.000 1.186 38 D CA -0.393 53.623 54.000 0.027 0.000 0.845 38 D CB 1.702 42.517 40.800 0.025 0.000 1.610 38 D HN 0.639 nan 8.370 nan 0.000 0.465 39 T N -2.081 112.501 114.554 0.047 0.000 2.900 39 T HA 0.437 4.787 4.350 0.000 0.000 0.307 39 T C 1.301 176.048 174.700 0.078 0.000 1.065 39 T CA 0.467 62.593 62.100 0.042 0.000 1.105 39 T CB 1.231 70.115 68.868 0.027 0.000 0.979 39 T HN 0.753 nan 8.240 nan 0.000 0.544 40 G N 1.516 110.341 108.800 0.042 0.000 2.358 40 G HA2 -0.275 3.685 3.960 0.000 0.000 0.224 40 G HA3 -0.275 3.685 3.960 0.000 0.000 0.224 40 G C 0.626 175.485 174.900 -0.067 0.000 1.073 40 G CA 0.634 45.738 45.100 0.008 0.000 0.635 40 G HN 0.878 nan 8.290 nan 0.000 0.509 41 H N 0.121 119.195 119.070 0.007 0.000 3.205 41 H HA 0.492 5.048 4.556 0.000 0.000 0.252 41 H C 1.576 176.907 175.328 0.004 0.000 1.015 41 H CA 1.292 57.349 56.048 0.014 0.000 1.192 41 H CB 0.993 30.775 29.762 0.032 0.000 1.474 41 H HN 1.542 nan 8.280 nan 0.000 0.484 42 G N 0.817 109.683 108.800 0.110 0.000 2.693 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 42 G C -0.848 174.083 174.900 0.051 0.000 1.354 42 G CA -0.561 44.558 45.100 0.032 0.000 0.873 42 G HN 0.148 nan 8.290 nan 0.000 0.562 43 L N 0.738 121.953 121.223 -0.013 0.000 2.514 43 L HA 0.487 4.827 4.340 0.000 0.000 0.280 43 L C 1.349 178.317 176.870 0.163 0.000 1.223 43 L CA 1.090 55.948 54.840 0.031 0.000 0.864 43 L CB 0.419 42.367 42.059 -0.185 0.000 1.118 43 L HN 0.646 nan 8.230 nan 0.000 0.494 44 R N 2.419 123.104 120.500 0.309 0.000 2.564 44 R HA 0.471 4.811 4.340 0.000 0.000 0.284 44 R C -1.268 175.271 176.300 0.398 0.000 1.031 44 R CA -1.123 55.164 56.100 0.312 0.000 0.904 44 R CB 1.957 32.342 30.300 0.141 0.000 1.199 44 R HN 0.397 nan 8.270 nan 0.000 0.443 45 L N 3.244 124.643 121.223 0.293 0.000 2.397 45 L HA 0.263 4.603 4.340 0.000 0.000 0.271 45 L C -0.168 176.718 176.870 0.028 0.000 1.148 45 L CA 0.522 55.308 54.840 -0.090 0.000 0.825 45 L CB 0.662 42.609 42.059 -0.185 0.000 1.117 45 L HN 0.703 nan 8.230 nan 0.000 0.456 46 I N 2.100 122.696 120.570 0.043 0.000 3.518 46 I HA 0.312 4.482 4.170 0.000 0.000 0.260 46 I C -0.271 176.066 176.117 0.367 0.000 1.148 46 I CA 0.196 61.572 61.300 0.127 0.000 1.440 46 I CB -0.154 37.779 38.000 -0.112 0.000 1.485 46 I HN 0.571 nan 8.210 nan 0.000 0.456 47 H N -0.570 118.539 119.070 0.064 0.000 2.954 47 H HA 0.582 5.138 4.556 0.000 0.000 0.361 47 H C -1.375 174.143 175.328 0.316 0.000 1.122 47 H CA -1.089 55.028 56.048 0.114 0.000 1.217 47 H CB 1.466 31.306 29.762 0.130 0.000 1.776 47 H HN 0.055 nan 8.280 nan 0.000 0.533 48 Y N -0.532 119.856 120.300 0.147 0.000 2.634 48 Y HA 0.830 5.380 4.550 0.000 0.000 0.340 48 Y C -0.691 175.000 175.900 -0.347 0.000 1.058 48 Y CA -1.257 56.726 58.100 -0.196 0.000 1.081 48 Y CB 1.729 39.843 38.460 -0.578 0.000 1.295 48 Y HN 0.548 nan 8.280 nan 0.000 0.487 49 S N 0.025 115.491 115.700 -0.391 0.000 2.566 49 S HA 0.362 4.832 4.470 0.000 0.000 0.273 49 S C -1.538 172.874 174.600 -0.313 0.000 1.157 49 S CA -0.679 57.292 58.200 -0.383 0.000 0.938 49 S CB 0.378 63.155 63.200 -0.704 0.000 1.087 49 S HN 0.673 nan 8.310 nan 0.000 0.474 50 Y N 3.484 123.701 120.300 -0.138 0.000 2.465 50 Y HA 0.453 5.003 4.550 0.000 0.000 0.311 50 Y C 1.574 177.404 175.900 -0.117 0.000 1.204 50 Y CA 0.869 58.904 58.100 -0.110 0.000 1.272 50 Y CB 0.016 38.449 38.460 -0.046 0.000 1.083 50 Y HN 1.090 nan 8.280 nan 0.000 0.508 51 G N -0.623 108.155 108.800 -0.036 0.000 2.354 51 G HA2 0.232 4.193 3.960 0.000 0.000 0.582 51 G HA3 0.232 4.193 3.960 0.000 0.000 0.582 51 G C -0.781 174.091 174.900 -0.047 0.000 1.316 51 G CA -0.957 44.116 45.100 -0.045 0.000 0.995 51 G HN 0.371 nan 8.290 nan 0.000 0.573 52 A N -0.581 122.222 122.820 -0.028 0.000 2.616 52 A HA 0.507 4.827 4.320 0.000 0.000 0.234 52 A C 2.283 179.862 177.584 -0.007 0.000 1.024 52 A CA 2.803 54.832 52.037 -0.012 0.000 0.758 52 A CB -0.497 18.501 19.000 -0.002 0.000 0.939 52 A HN 2.977 nan 8.150 nan 0.000 0.510 53 G N 0.929 109.731 108.800 0.003 0.000 2.196 53 G HA2 -0.232 3.728 3.960 0.000 0.000 0.268 53 G HA3 -0.232 3.728 3.960 0.000 0.000 0.268 53 G C 0.597 175.500 174.900 0.005 0.000 0.975 53 G CA 1.010 46.115 45.100 0.008 0.000 0.648 53 G HN 1.700 nan 8.290 nan 0.000 0.538 54 S N -0.010 115.686 115.700 -0.007 0.000 2.489 54 S HA 0.737 5.207 4.470 0.000 0.000 0.291 54 S C -0.204 174.377 174.600 -0.031 0.000 1.151 54 S CA 0.499 58.698 58.200 -0.001 0.000 1.082 54 S CB 1.462 64.690 63.200 0.046 0.000 1.019 54 S HN 0.590 nan 8.310 nan 0.000 0.492 55 T N 3.619 118.159 114.554 -0.023 0.000 3.829 55 T HA 0.230 4.580 4.350 0.000 0.000 0.332 55 T C -1.364 173.257 174.700 -0.132 0.000 0.845 55 T CA -0.576 61.510 62.100 -0.023 0.000 1.010 55 T CB 0.972 69.899 68.868 0.097 0.000 1.051 55 T HN 0.666 nan 8.240 nan 0.000 0.465 56 E N 2.721 122.704 120.200 -0.362 0.000 2.199 56 E HA 0.465 4.815 4.350 0.000 0.000 0.269 56 E C -0.246 175.898 176.600 -0.760 0.000 0.899 56 E CA -0.891 55.217 56.400 -0.487 0.000 0.772 56 E CB 1.094 30.532 29.700 -0.437 0.000 1.155 56 E HN 0.331 nan 8.360 nan 0.000 0.408 57 K N 1.529 121.597 120.400 -0.553 0.000 2.393 57 K HA 0.110 4.430 4.320 0.000 0.000 0.264 57 K C 0.339 176.678 176.600 -0.435 0.000 0.979 57 K CA 0.753 56.685 56.287 -0.593 0.000 0.893 57 K CB 0.433 32.762 32.500 -0.284 0.000 0.967 57 K HN 0.646 nan 8.250 nan 0.000 0.521 58 G N -0.435 108.211 108.800 -0.256 0.000 3.252 58 G HA2 0.029 3.989 3.960 0.000 0.000 0.181 58 G HA3 0.029 3.989 3.960 0.000 0.000 0.181 58 G C -0.129 174.792 174.900 0.035 0.000 1.187 58 G CA -0.207 44.889 45.100 -0.005 0.000 0.886 58 G HN 0.602 nan 8.290 nan 0.000 0.615 59 D N -0.795 119.649 120.400 0.073 0.000 2.271 59 D HA 0.094 4.734 4.640 0.000 0.000 0.206 59 D C 0.575 176.914 176.300 0.066 0.000 0.967 59 D CA 0.710 54.755 54.000 0.074 0.000 0.867 59 D CB 0.314 41.170 40.800 0.094 0.000 0.960 59 D HN 0.172 nan 8.370 nan 0.000 0.509 60 I N 1.637 122.247 120.570 0.066 0.000 2.782 60 I HA 0.158 4.328 4.170 0.000 0.000 0.279 60 I C -2.016 174.163 176.117 0.103 0.000 1.247 60 I CA -1.311 60.031 61.300 0.071 0.000 1.062 60 I CB 2.207 40.232 38.000 0.043 0.000 1.421 60 I HN -0.214 nan 8.210 nan 0.000 0.558 61 P HA 0.078 nan 4.420 nan 0.000 0.226 61 P C -0.104 177.388 177.300 0.319 0.000 1.160 61 P CA 0.366 63.660 63.100 0.324 0.000 0.837 61 P CB 0.135 31.980 31.700 0.242 0.000 0.860 62 D N 1.125 121.653 120.400 0.214 0.000 2.601 62 D HA 0.297 4.937 4.640 0.000 0.000 0.229 62 D C 1.337 177.749 176.300 0.185 0.000 1.140 62 D CA 1.905 56.001 54.000 0.159 0.000 0.862 62 D CB -0.456 40.411 40.800 0.111 0.000 1.192 62 D HN 0.357 nan 8.370 nan 0.000 0.480 66 K N 1.631 121.857 120.400 -0.289 0.000 2.687 66 K HA 0.795 5.115 4.320 0.000 0.000 0.249 66 K C -1.054 175.379 176.600 -0.279 0.000 0.994 66 K CA -0.620 55.522 56.287 -0.242 0.000 0.913 66 K CB 2.052 34.482 32.500 -0.116 0.000 1.202 66 K HN 0.694 nan 8.250 nan 0.000 0.460 67 A N 1.436 124.138 122.820 -0.197 0.000 2.286 67 A HA 0.660 4.980 4.320 0.000 0.000 0.286 67 A C -0.404 177.280 177.584 0.168 0.000 1.097 67 A CA -0.347 51.666 52.037 -0.039 0.000 0.821 67 A CB 1.277 20.469 19.000 0.320 0.000 1.076 67 A HN 0.461 nan 8.150 nan 0.000 0.490 68 S N -0.528 115.336 115.700 0.272 0.000 2.649 68 S HA 0.506 4.976 4.470 0.000 0.000 0.274 68 S C -0.874 173.992 174.600 0.444 0.000 1.176 68 S CA -0.609 57.756 58.200 0.276 0.000 0.988 68 S CB 0.861 64.128 63.200 0.113 0.000 1.071 68 S HN 0.718 nan 8.310 nan 0.000 0.478 69 R N 5.673 126.354 120.500 0.301 0.000 2.937 69 R HA 0.435 4.775 4.340 0.000 0.000 0.264 69 R C -1.659 174.700 176.300 0.098 0.000 1.334 69 R CA -2.057 54.146 56.100 0.172 0.000 1.516 69 R CB 0.582 30.843 30.300 -0.064 0.000 1.187 69 R HN 0.442 nan 8.270 nan 0.000 0.609 70 P HA -0.055 nan 4.420 nan 0.000 0.214 70 P C -0.157 177.172 177.300 0.047 0.000 1.162 70 P CA 0.669 63.811 63.100 0.070 0.000 0.874 70 P CB 0.372 32.116 31.700 0.073 0.000 0.784 71 S N -1.555 114.177 115.700 0.053 0.000 2.532 71 S HA 0.268 4.738 4.470 0.000 0.000 0.299 71 S C 0.900 175.515 174.600 0.024 0.000 1.105 71 S CA -0.481 57.738 58.200 0.032 0.000 1.018 71 S CB 1.489 64.709 63.200 0.033 0.000 1.021 71 S HN -0.120 nan 8.310 nan 0.000 0.483 72 Q N 3.183 122.985 119.800 0.004 0.000 2.208 72 Q HA -0.289 4.051 4.340 0.000 0.000 0.219 72 Q C 1.091 177.089 176.000 -0.003 0.000 1.027 72 Q CA 3.153 58.950 55.803 -0.010 0.000 0.925 72 Q CB -0.272 28.460 28.738 -0.011 0.000 1.006 72 Q HN 0.849 nan 8.270 nan 0.000 0.415 73 E N 0.348 120.555 120.200 0.011 0.000 2.028 73 E HA 0.013 4.363 4.350 0.000 0.000 0.190 73 E C 0.066 176.703 176.600 0.062 0.000 0.984 73 E CA 0.964 57.375 56.400 0.019 0.000 0.800 73 E CB -0.145 29.562 29.700 0.011 0.000 0.758 73 E HN 0.394 nan 8.360 nan 0.000 0.448 74 N N 0.451 119.203 118.700 0.087 0.000 2.529 74 N HA 0.260 5.000 4.740 0.000 0.000 0.278 74 N C -0.999 174.672 175.510 0.268 0.000 1.146 74 N CA -0.069 53.070 53.050 0.148 0.000 0.980 74 N CB 0.726 39.286 38.487 0.122 0.000 1.124 74 N HN -0.039 nan 8.380 nan 0.000 0.458 75 F N 0.620 120.637 119.950 0.111 0.000 2.605 75 F HA 0.413 4.940 4.527 0.000 0.000 0.320 75 F C -1.014 175.009 175.800 0.371 0.000 1.159 75 F CA -1.043 57.069 58.000 0.187 0.000 0.999 75 F CB 0.892 39.971 39.000 0.131 0.000 1.258 75 F HN 0.493 nan 8.300 nan 0.000 0.464 76 S N 5.823 121.577 115.700 0.090 0.000 2.569 76 S HA 0.847 5.317 4.470 0.000 0.000 0.280 76 S C -2.048 172.233 174.600 -0.531 0.000 1.111 76 S CA -0.803 57.352 58.200 -0.075 0.000 0.887 76 S CB 2.268 65.452 63.200 -0.026 0.000 1.095 76 S HN 0.722 nan 8.310 nan 0.000 0.476 77 L N 1.798 122.479 121.223 -0.903 0.000 2.331 77 L HA 0.727 5.067 4.340 0.000 0.000 0.275 77 L C -1.099 175.422 176.870 -0.582 0.000 1.022 77 L CA -1.158 53.093 54.840 -0.983 0.000 0.812 77 L CB 0.997 42.123 42.059 -1.555 0.000 1.257 77 L HN 0.882 nan 8.230 nan 0.000 0.435 78 I N 4.613 124.924 120.570 -0.431 0.000 2.646 78 I HA 0.388 4.558 4.170 0.000 0.000 0.299 78 I C -1.136 174.785 176.117 -0.327 0.000 1.036 78 I CA -0.832 60.281 61.300 -0.312 0.000 1.074 78 I CB 1.894 39.766 38.000 -0.214 0.000 1.258 78 I HN 0.411 nan 8.210 nan 0.000 0.430 79 L N 2.751 123.792 121.223 -0.304 0.000 2.475 79 L HA 0.451 4.791 4.340 0.000 0.000 0.253 79 L C 0.686 177.421 176.870 -0.226 0.000 1.483 79 L CA -0.476 54.158 54.840 -0.344 0.000 0.869 79 L CB -0.032 41.758 42.059 -0.448 0.000 1.086 79 L HN 0.417 nan 8.230 nan 0.000 0.514 80 E N 0.986 121.080 120.200 -0.177 0.000 2.082 80 E HA -0.204 4.146 4.350 0.000 0.000 0.215 80 E C 0.641 177.175 176.600 -0.109 0.000 1.048 80 E CA 1.861 58.188 56.400 -0.121 0.000 0.869 80 E CB 0.074 29.717 29.700 -0.096 0.000 0.773 80 E HN 0.504 nan 8.360 nan 0.000 0.466 81 L N -0.121 121.032 121.223 -0.118 0.000 2.305 81 L HA 0.518 4.858 4.340 0.000 0.000 0.284 81 L C -0.340 176.457 176.870 -0.122 0.000 1.013 81 L CA -0.577 54.206 54.840 -0.095 0.000 0.819 81 L CB 1.377 43.394 42.059 -0.070 0.000 1.227 81 L HN 0.012 nan 8.230 nan 0.000 0.417 82 A N 3.436 126.197 122.820 -0.099 0.000 2.267 82 A HA 0.770 5.090 4.320 0.000 0.000 0.271 82 A C 0.023 177.566 177.584 -0.068 0.000 1.131 82 A CA 0.220 52.197 52.037 -0.101 0.000 0.818 82 A CB 0.525 19.485 19.000 -0.066 0.000 1.118 82 A HN 0.929 nan 8.150 nan 0.000 0.501 83 T N -0.809 113.716 114.554 -0.048 0.000 3.559 83 T HA 0.385 4.735 4.350 0.000 0.000 0.391 83 T C -2.596 172.114 174.700 0.018 0.000 1.522 83 T CA -0.245 61.848 62.100 -0.012 0.000 1.159 83 T CB 1.534 70.390 68.868 -0.019 0.000 1.384 83 T HN 0.360 nan 8.240 nan 0.000 0.475 84 P HA -0.099 nan 4.420 nan 0.000 0.223 84 P C 1.425 178.761 177.300 0.061 0.000 1.144 84 P CA 1.211 64.347 63.100 0.060 0.000 0.783 84 P CB -0.034 31.709 31.700 0.070 0.000 0.771 85 S N -0.095 115.637 115.700 0.054 0.000 2.402 85 S HA -0.158 4.312 4.470 0.000 0.000 0.229 85 S C 2.023 176.674 174.600 0.084 0.000 1.021 85 S CA 0.724 58.961 58.200 0.061 0.000 0.974 85 S CB -1.122 62.111 63.200 0.055 0.000 0.800 85 S HN 0.244 nan 8.310 nan 0.000 0.484 86 Q N 1.129 120.984 119.800 0.092 0.000 2.435 86 Q HA 0.088 4.428 4.340 0.000 0.000 0.207 86 Q C -0.081 176.027 176.000 0.181 0.000 0.956 86 Q CA 0.405 56.308 55.803 0.166 0.000 0.917 86 Q CB -0.281 28.504 28.738 0.078 0.000 0.997 86 Q HN 0.437 nan 8.270 nan 0.000 0.497 87 T N 1.013 115.630 114.554 0.105 0.000 2.831 87 T HA 0.163 4.513 4.350 0.000 0.000 0.291 87 T C -0.053 174.657 174.700 0.016 0.000 0.981 87 T CA 0.225 62.374 62.100 0.081 0.000 1.174 87 T CB 0.501 69.408 68.868 0.064 0.000 0.929 87 T HN 0.126 nan 8.240 nan 0.000 0.532 88 S N 2.367 118.038 115.700 -0.049 0.000 2.655 88 S HA 0.456 4.926 4.470 0.000 0.000 0.273 88 S C -1.815 172.599 174.600 -0.310 0.000 1.177 88 S CA -0.781 57.288 58.200 -0.218 0.000 0.918 88 S CB 0.615 63.599 63.200 -0.359 0.000 1.217 88 S HN 0.387 nan 8.310 nan 0.000 0.492 89 V N 2.859 122.561 119.914 -0.354 0.000 2.350 89 V HA 0.569 4.689 4.120 0.000 0.000 0.285 89 V C -1.253 174.683 176.094 -0.263 0.000 1.014 89 V CA -0.345 61.802 62.300 -0.256 0.000 0.831 89 V CB 0.254 32.023 31.823 -0.089 0.000 1.000 89 V HN 0.716 nan 8.190 nan 0.000 0.433 90 Y N 4.047 124.331 120.300 -0.026 0.000 2.596 90 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 90 Y C -0.428 175.456 175.900 -0.026 0.000 1.167 90 Y CA -1.306 56.918 58.100 0.207 0.000 1.246 90 Y CB 1.505 40.160 38.460 0.325 0.000 1.347 90 Y HN 0.477 nan 8.280 nan 0.000 0.515 91 F N 0.125 120.394 119.950 0.532 0.000 2.623 91 F HA 0.410 4.937 4.527 0.000 0.000 0.323 91 F C -0.603 175.099 175.800 -0.163 0.000 1.158 91 F CA -1.397 56.736 58.000 0.221 0.000 1.030 91 F CB 0.927 40.089 39.000 0.269 0.000 1.280 91 F HN 0.673 nan 8.300 nan 0.000 0.474 92 C N 1.553 120.502 119.300 -0.585 0.000 2.382 92 C HA 1.000 5.460 4.460 0.000 0.000 0.363 92 C C -0.041 174.744 174.990 -0.342 0.000 1.213 92 C CA -0.276 58.070 59.018 -1.121 0.000 2.363 92 C CB 0.541 27.263 27.740 -1.697 0.000 2.397 92 C HN 1.164 nan 8.230 nan 0.000 0.573 93 A N 2.368 125.052 122.820 -0.226 0.000 2.486 93 A HA 0.849 5.169 4.320 0.000 0.000 0.300 93 A C -0.190 177.443 177.584 0.081 0.000 1.048 93 A CA 0.129 52.046 52.037 -0.199 0.000 0.696 93 A CB 1.338 19.882 19.000 -0.760 0.000 1.278 93 A HN 1.974 nan 8.150 nan 0.000 0.405 94 S N 0.325 116.085 115.700 0.100 0.000 2.766 94 S HA 0.931 5.401 4.470 0.000 0.000 0.307 94 S C 0.052 174.725 174.600 0.123 0.000 1.121 94 S CA -0.289 58.022 58.200 0.185 0.000 0.980 94 S CB 1.854 65.229 63.200 0.293 0.000 1.159 94 S HN 2.386 nan 8.310 nan 0.000 0.546 95 G N -0.550 108.233 108.800 -0.028 0.000 2.374 95 G HA2 0.452 4.412 3.960 0.000 0.000 0.298 95 G HA3 0.452 4.412 3.960 0.000 0.000 0.298 95 G C 0.081 174.831 174.900 -0.251 0.000 2.674 95 G CA -0.282 44.695 45.100 -0.206 0.000 0.775 95 G HN 1.180 nan 8.290 nan 0.000 0.437 96 G N -0.045 108.428 108.800 -0.545 0.000 3.324 96 G HA2 0.499 4.459 3.960 0.000 0.000 0.232 96 G HA3 0.499 4.459 3.960 0.000 0.000 0.232 96 G C 1.149 176.015 174.900 -0.058 0.000 1.213 96 G CA 0.933 45.935 45.100 -0.163 0.000 1.637 96 G HN 1.844 nan 8.290 nan 0.000 0.572 97 G N -1.466 107.308 108.800 -0.044 0.000 4.386 97 G HA2 0.410 4.370 3.960 0.000 0.000 0.185 97 G HA3 0.410 4.370 3.960 0.000 0.000 0.185 97 G C 0.391 175.283 174.900 -0.013 0.000 1.725 97 G CA 0.356 45.450 45.100 -0.010 0.000 0.941 97 G HN 1.480 nan 8.290 nan 0.000 0.315 106 L N 2.735 123.943 121.223 -0.026 0.000 2.499 106 L HA 0.282 4.622 4.340 0.000 0.000 0.281 106 L C -0.392 176.518 176.870 0.067 0.000 1.234 106 L CA 0.220 55.048 54.840 -0.020 0.000 0.839 106 L CB 0.198 42.148 42.059 -0.182 0.000 1.104 106 L HN 0.521 nan 8.230 nan 0.000 0.500 107 Y N 1.429 121.703 120.300 -0.043 0.000 2.329 107 Y HA 0.411 4.961 4.550 0.000 0.000 0.328 107 Y C -0.157 175.769 175.900 0.042 0.000 0.992 107 Y CA -0.551 57.621 58.100 0.121 0.000 1.151 107 Y CB 1.379 39.923 38.460 0.141 0.000 1.150 107 Y HN 0.194 nan 8.280 nan 0.000 0.450 108 F N 1.150 121.132 119.950 0.055 0.000 2.403 108 F HA 0.729 5.256 4.527 0.000 0.000 0.326 108 F C 0.984 176.868 175.800 0.140 0.000 1.081 108 F CA -1.076 56.956 58.000 0.055 0.000 1.041 108 F CB 1.033 39.961 39.000 -0.120 0.000 1.234 108 F HN 0.491 nan 8.300 nan 0.000 0.503 109 G N -0.244 108.788 108.800 0.386 0.000 2.461 109 G HA2 0.503 4.463 3.960 0.000 0.000 0.329 109 G HA3 0.503 4.463 3.960 0.000 0.000 0.329 109 G C 0.559 175.699 174.900 0.399 0.000 1.170 109 G CA -0.309 44.970 45.100 0.298 0.000 0.935 109 G HN 0.884 nan 8.290 nan 0.000 0.492 110 A N -0.038 122.913 122.820 0.218 0.000 1.873 110 A HA 0.339 4.660 4.320 0.000 0.000 0.219 110 A C 1.648 179.288 177.584 0.093 0.000 1.269 110 A CA 2.792 54.925 52.037 0.160 0.000 0.671 110 A CB -0.999 18.040 19.000 0.064 0.000 0.842 110 A HN 2.603 nan 8.150 nan 0.000 0.460 111 G N -5.006 103.677 108.800 -0.194 0.000 2.359 111 G HA2 0.467 4.428 3.960 0.000 0.000 0.303 111 G HA3 0.467 4.428 3.960 0.000 0.000 0.303 111 G C -0.717 173.953 174.900 -0.383 0.000 1.293 111 G CA -0.053 44.563 45.100 -0.806 0.000 0.964 111 G HN 0.933 nan 8.290 nan 0.000 0.531 112 T N 0.419 114.748 114.554 -0.375 0.000 3.105 112 T HA 0.559 4.909 4.350 0.000 0.000 0.321 112 T C -0.486 174.117 174.700 -0.161 0.000 1.135 112 T CA -0.685 61.326 62.100 -0.147 0.000 1.053 112 T CB 1.470 70.366 68.868 0.047 0.000 1.133 112 T HN 0.619 nan 8.240 nan 0.000 0.463 113 R N 2.462 122.818 120.500 -0.241 0.000 2.280 113 R HA 0.469 4.809 4.340 0.000 0.000 0.326 113 R C -0.948 175.232 176.300 -0.200 0.000 1.080 113 R CA -0.753 55.116 56.100 -0.385 0.000 1.002 113 R CB 0.559 30.297 30.300 -0.937 0.000 1.136 113 R HN 0.233 nan 8.270 nan 0.000 0.509 114 L N 1.879 123.106 121.223 0.006 0.000 2.280 114 L HA 0.355 4.695 4.340 0.000 0.000 0.287 114 L C -0.719 176.235 176.870 0.140 0.000 1.023 114 L CA 0.034 54.951 54.840 0.128 0.000 0.819 114 L CB 1.846 44.032 42.059 0.211 0.000 1.212 114 L HN 0.364 nan 8.230 nan 0.000 0.420 115 S N 3.953 119.765 115.700 0.186 0.000 2.449 115 S HA 0.693 5.163 4.470 0.000 0.000 0.310 115 S C -0.545 174.107 174.600 0.087 0.000 1.096 115 S CA -0.607 57.669 58.200 0.125 0.000 1.095 115 S CB 1.620 64.872 63.200 0.087 0.000 1.007 115 S HN 0.379 nan 8.310 nan 0.000 0.474 116 V N 3.606 123.568 119.914 0.080 0.000 2.547 116 V HA 0.403 4.523 4.120 0.000 0.000 0.299 116 V C 0.478 176.625 176.094 0.089 0.000 1.040 116 V CA -0.471 61.871 62.300 0.070 0.000 0.913 116 V CB 1.598 33.453 31.823 0.053 0.000 0.992 116 V HN 0.986 nan 8.190 nan 0.000 0.449 117 E N 1.111 121.400 120.200 0.149 0.000 2.419 117 E HA 0.146 4.496 4.350 0.000 0.000 0.197 117 E C -0.107 176.559 176.600 0.110 0.000 0.920 117 E CA -0.332 56.133 56.400 0.109 0.000 1.085 117 E CB 0.476 30.237 29.700 0.102 0.000 1.084 117 E HN 0.626 nan 8.360 nan 0.000 0.490 118 D N 1.151 121.633 120.400 0.136 0.000 2.249 118 D HA 0.076 4.716 4.640 0.000 0.000 0.246 118 D C 0.357 176.762 176.300 0.174 0.000 1.114 118 D CA -0.099 53.975 54.000 0.124 0.000 0.854 118 D CB 2.083 42.944 40.800 0.102 0.000 1.132 118 D HN -0.029 nan 8.370 nan 0.000 0.461 119 L N 5.581 126.904 121.223 0.168 0.000 2.127 119 L HA -0.002 4.338 4.340 0.000 0.000 0.203 119 L C 2.085 179.166 176.870 0.352 0.000 1.080 119 L CA 1.234 56.217 54.840 0.237 0.000 0.768 119 L CB -0.170 42.024 42.059 0.224 0.000 0.924 119 L HN 0.433 nan 8.230 nan 0.000 0.444 120 R N -0.461 120.228 120.500 0.315 0.000 2.526 120 R HA -0.029 4.312 4.340 0.000 0.000 0.223 120 R C 0.587 177.083 176.300 0.328 0.000 1.250 120 R CA 0.689 57.049 56.100 0.434 0.000 1.227 120 R CB -1.206 29.041 30.300 -0.088 0.000 1.109 120 R HN 0.310 nan 8.270 nan 0.000 0.499 121 N N 0.685 119.556 118.700 0.286 0.000 2.235 121 N HA 0.001 4.741 4.740 0.000 0.000 0.209 121 N C 0.145 175.841 175.510 0.311 0.000 1.122 121 N CA -0.309 52.866 53.050 0.208 0.000 0.845 121 N CB 0.732 39.327 38.487 0.181 0.000 1.004 121 N HN 0.302 nan 8.380 nan 0.000 0.499 122 V N -2.513 117.624 119.914 0.372 0.000 3.336 122 V HA 0.797 4.917 4.120 0.000 0.000 0.314 122 V C -0.255 176.019 176.094 0.301 0.000 1.088 122 V CA -0.469 62.082 62.300 0.419 0.000 1.033 122 V CB 1.283 33.321 31.823 0.359 0.000 1.181 122 V HN 0.163 nan 8.190 nan 0.000 0.449 123 T N -0.102 114.609 114.554 0.262 0.000 4.128 123 T HA 0.386 4.736 4.350 0.000 0.000 0.376 123 T C -3.061 171.531 174.700 -0.179 0.000 1.109 123 T CA -0.560 61.590 62.100 0.085 0.000 1.087 123 T CB 1.179 70.114 68.868 0.112 0.000 1.190 123 T HN 0.657 nan 8.240 nan 0.000 0.473 124 P HA 0.254 nan 4.420 nan 0.000 0.269 124 P C -2.415 174.628 177.300 -0.429 0.000 1.217 124 P CA -0.820 61.827 63.100 -0.755 0.000 0.783 124 P CB -0.177 31.326 31.700 -0.328 0.000 0.898 125 P HA 0.207 nan 4.420 nan 0.000 0.274 125 P C -0.714 176.593 177.300 0.011 0.000 1.256 125 P CA 0.066 63.154 63.100 -0.020 0.000 0.795 125 P CB 0.513 32.070 31.700 -0.237 0.000 1.038 126 K N 0.691 121.159 120.400 0.115 0.000 2.507 126 K HA 0.462 4.782 4.320 0.000 0.000 0.253 126 K C -1.431 175.214 176.600 0.075 0.000 0.969 126 K CA -0.670 55.654 56.287 0.063 0.000 0.908 126 K CB 1.074 33.614 32.500 0.067 0.000 1.127 126 K HN 0.126 nan 8.250 nan 0.000 0.437 127 V N 3.047 122.978 119.914 0.027 0.000 2.612 127 V HA 0.644 4.764 4.120 0.000 0.000 0.301 127 V C -1.196 174.904 176.094 0.011 0.000 1.046 127 V CA -0.116 62.199 62.300 0.026 0.000 0.946 127 V CB 1.810 33.621 31.823 -0.021 0.000 1.003 127 V HN 0.902 nan 8.190 nan 0.000 0.459 128 S N 6.068 121.785 115.700 0.029 0.000 2.626 128 S HA 0.430 4.900 4.470 0.000 0.000 0.275 128 S C -1.298 173.307 174.600 0.009 0.000 1.175 128 S CA -0.634 57.544 58.200 -0.037 0.000 0.982 128 S CB 1.276 64.403 63.200 -0.121 0.000 1.093 128 S HN 0.845 nan 8.310 nan 0.000 0.472 129 L N 4.052 125.279 121.223 0.007 0.000 2.312 129 L HA 0.584 4.924 4.340 0.000 0.000 0.287 129 L C -1.206 175.741 176.870 0.127 0.000 1.091 129 L CA -0.484 54.435 54.840 0.132 0.000 0.846 129 L CB -0.968 41.173 42.059 0.136 0.000 1.219 129 L HN 0.680 nan 8.230 nan 0.000 0.439 130 F N 2.975 122.999 119.950 0.123 0.000 2.429 130 F HA 0.293 4.820 4.527 0.000 0.000 0.348 130 F C 1.080 176.941 175.800 0.102 0.000 1.109 130 F CA -0.161 57.896 58.000 0.095 0.000 1.232 130 F CB 0.398 39.438 39.000 0.067 0.000 1.157 130 F HN 0.474 nan 8.300 nan 0.000 0.564 131 E N 3.073 123.410 120.200 0.229 0.000 2.283 131 E HA 0.287 4.637 4.350 0.000 0.000 0.271 131 E C -2.196 174.360 176.600 -0.073 0.000 1.031 131 E CA -2.002 54.465 56.400 0.112 0.000 0.868 131 E CB 0.639 30.458 29.700 0.199 0.000 1.094 131 E HN 0.267 nan 8.360 nan 0.000 0.401 132 P HA -0.079 nan 4.420 nan 0.000 0.265 132 P C -0.580 176.528 177.300 -0.321 0.000 1.187 132 P CA 0.128 62.978 63.100 -0.416 0.000 0.766 132 P CB 0.530 31.776 31.700 -0.758 0.000 0.820 133 S N 2.218 117.795 115.700 -0.206 0.000 2.533 133 S HA 0.008 4.478 4.470 0.000 0.000 0.282 133 S C 1.378 175.877 174.600 -0.169 0.000 1.304 133 S CA -0.377 57.739 58.200 -0.140 0.000 1.063 133 S CB 0.027 63.169 63.200 -0.097 0.000 0.881 133 S HN 0.213 nan 8.310 nan 0.000 0.493 134 K N 4.167 124.495 120.400 -0.121 0.000 2.057 134 K HA -0.113 4.207 4.320 0.000 0.000 0.207 134 K C 2.335 178.897 176.600 -0.062 0.000 1.049 134 K CA 1.482 57.715 56.287 -0.090 0.000 0.931 134 K CB -1.089 31.395 32.500 -0.027 0.000 0.714 134 K HN 0.734 nan 8.250 nan 0.000 0.440 135 A N 1.938 124.728 122.820 -0.050 0.000 1.892 135 A HA -0.281 4.039 4.320 0.000 0.000 0.218 135 A C 2.232 179.788 177.584 -0.045 0.000 1.188 135 A CA 2.146 54.161 52.037 -0.036 0.000 0.631 135 A CB -0.645 18.336 19.000 -0.032 0.000 0.822 135 A HN 0.522 nan 8.150 nan 0.000 0.447 136 E N -0.073 120.085 120.200 -0.071 0.000 2.048 136 E HA -0.254 4.097 4.350 0.000 0.000 0.202 136 E C 1.938 178.498 176.600 -0.068 0.000 1.021 136 E CA 1.957 58.311 56.400 -0.078 0.000 0.825 136 E CB -0.357 29.275 29.700 -0.113 0.000 0.756 136 E HN 0.678 nan 8.360 nan 0.000 0.454 137 I N 1.186 121.703 120.570 -0.089 0.000 2.118 137 I HA -0.336 3.834 4.170 0.000 0.000 0.241 137 I C 2.757 178.880 176.117 0.011 0.000 1.070 137 I CA 1.417 62.687 61.300 -0.050 0.000 1.327 137 I CB -0.617 37.348 38.000 -0.058 0.000 1.034 137 I HN 0.210 nan 8.210 nan 0.000 0.405 138 A N 1.171 123.999 122.820 0.014 0.000 1.851 138 A HA -0.244 4.076 4.320 0.000 0.000 0.216 138 A C 2.151 179.742 177.584 0.011 0.000 1.195 138 A CA 2.179 54.230 52.037 0.024 0.000 0.622 138 A CB -0.900 18.109 19.000 0.016 0.000 0.831 138 A HN 0.451 nan 8.150 nan 0.000 0.444 139 N N 0.004 118.702 118.700 -0.004 0.000 2.023 139 N HA -0.181 4.560 4.740 0.000 0.000 0.200 139 N C 1.241 176.748 175.510 -0.006 0.000 1.048 139 N CA 2.027 55.072 53.050 -0.008 0.000 0.872 139 N CB -0.319 38.157 38.487 -0.019 0.000 1.070 139 N HN 0.428 nan 8.380 nan 0.000 0.441 140 K N 0.158 120.551 120.400 -0.013 0.000 2.358 140 K HA 0.196 4.516 4.320 0.000 0.000 0.200 140 K C -0.164 176.436 176.600 -0.000 0.000 1.030 140 K CA -0.046 56.235 56.287 -0.011 0.000 1.097 140 K CB 0.574 33.060 32.500 -0.024 0.000 0.862 140 K HN 0.009 nan 8.250 nan 0.000 0.534 141 Q N -0.312 119.495 119.800 0.011 0.000 2.460 141 Q HA -0.206 4.135 4.340 0.000 0.000 0.248 141 Q C -1.081 174.934 176.000 0.024 0.000 0.847 141 Q CA 1.204 57.028 55.803 0.036 0.000 1.214 141 Q CB -1.694 27.071 28.738 0.044 0.000 1.523 141 Q HN 0.251 nan 8.270 nan 0.000 0.602 142 K N -0.984 119.407 120.400 -0.015 0.000 2.464 142 K HA 0.852 5.172 4.320 0.000 0.000 0.253 142 K C -0.763 175.784 176.600 -0.089 0.000 0.933 142 K CA -0.254 56.013 56.287 -0.033 0.000 0.801 142 K CB 2.157 34.635 32.500 -0.037 0.000 1.271 142 K HN 0.084 nan 8.250 nan 0.000 0.430 143 A N 0.751 123.511 122.820 -0.101 0.000 2.281 143 A HA 0.733 5.054 4.320 0.000 0.000 0.329 143 A C -0.417 177.071 177.584 -0.159 0.000 1.122 143 A CA -0.541 51.382 52.037 -0.191 0.000 0.850 143 A CB 0.983 19.862 19.000 -0.201 0.000 1.207 143 A HN 0.709 nan 8.150 nan 0.000 0.495 144 T N -0.106 114.331 114.554 -0.195 0.000 3.262 144 T HA 0.467 4.817 4.350 0.000 0.000 0.336 144 T C -1.065 173.568 174.700 -0.111 0.000 0.911 144 T CA -0.531 61.476 62.100 -0.154 0.000 1.154 144 T CB -0.455 68.331 68.868 -0.136 0.000 1.007 144 T HN 0.325 nan 8.240 nan 0.000 0.488 145 L N 3.142 124.337 121.223 -0.046 0.000 2.418 145 L HA 0.520 4.860 4.340 0.000 0.000 0.274 145 L C 0.413 177.405 176.870 0.204 0.000 1.135 145 L CA -0.407 54.515 54.840 0.137 0.000 0.870 145 L CB 0.891 43.153 42.059 0.339 0.000 1.154 145 L HN 0.655 nan 8.230 nan 0.000 0.462 146 V N 4.787 124.852 119.914 0.252 0.000 2.357 146 V HA 0.448 4.568 4.120 0.000 0.000 0.284 146 V C -0.419 175.914 176.094 0.399 0.000 1.018 146 V CA -0.597 61.859 62.300 0.260 0.000 0.841 146 V CB 1.404 33.254 31.823 0.046 0.000 0.991 146 V HN 0.961 nan 8.190 nan 0.000 0.437 147 c N 8.439 127.335 118.600 0.492 0.000 2.341 147 c HA 0.849 5.419 4.570 0.000 0.000 0.338 147 c C -0.700 173.551 174.090 0.268 0.000 1.257 147 c CA -0.633 55.912 56.329 0.361 0.000 1.883 147 c CB 0.564 43.151 42.510 0.128 0.000 2.334 147 c HN 1.018 nan 8.230 nan 0.000 0.524 148 L N 6.289 127.688 121.223 0.292 0.000 2.438 148 L HA 0.832 5.172 4.340 0.000 0.000 0.270 148 L C -0.291 176.723 176.870 0.240 0.000 0.972 148 L CA -0.397 54.589 54.840 0.245 0.000 0.831 148 L CB 1.338 43.526 42.059 0.215 0.000 1.273 148 L HN 0.961 nan 8.230 nan 0.000 0.405 149 A N 5.117 128.079 122.820 0.238 0.000 2.325 149 A HA 0.987 5.307 4.320 0.000 0.000 0.333 149 A C -0.483 177.334 177.584 0.389 0.000 1.155 149 A CA -0.605 51.593 52.037 0.269 0.000 0.814 149 A CB 0.973 20.099 19.000 0.210 0.000 1.206 149 A HN 0.811 nan 8.150 nan 0.000 0.482 150 R N -0.088 120.615 120.500 0.338 0.000 2.799 150 R HA 0.643 4.984 4.340 0.000 0.000 0.270 150 R C 0.396 176.779 176.300 0.138 0.000 1.010 150 R CA -0.306 55.919 56.100 0.208 0.000 0.916 150 R CB 1.594 31.968 30.300 0.123 0.000 1.228 150 R HN 1.761 nan 8.270 nan 0.000 0.469 151 G N 1.185 109.944 108.800 -0.068 0.000 2.338 151 G HA2 -0.255 3.705 3.960 0.000 0.000 0.296 151 G HA3 -0.255 3.705 3.960 0.000 0.000 0.296 151 G C -0.485 174.413 174.900 -0.002 0.000 1.040 151 G CA 0.866 45.934 45.100 -0.055 0.000 1.004 151 G HN 0.410 nan 8.290 nan 0.000 0.509 152 F N -3.010 117.020 119.950 0.134 0.000 2.546 152 F HA 0.850 5.377 4.527 0.000 0.000 0.320 152 F C 0.432 176.456 175.800 0.372 0.000 1.076 152 F CA -2.587 55.456 58.000 0.071 0.000 0.928 152 F CB 1.096 39.999 39.000 -0.162 0.000 1.189 152 F HN -0.094 nan 8.300 nan 0.000 0.465 153 F N 1.573 121.724 119.950 0.334 0.000 2.390 153 F HA 0.495 5.022 4.527 0.000 0.000 0.281 153 F C -2.061 173.934 175.800 0.325 0.000 1.016 153 F CA -0.799 57.418 58.000 0.362 0.000 1.286 153 F CB -0.738 38.446 39.000 0.307 0.000 1.134 153 F HN 0.224 nan 8.300 nan 0.000 0.597 154 P HA 0.042 nan 4.420 nan 0.000 0.261 154 P C -0.788 176.463 177.300 -0.081 0.000 1.203 154 P CA 0.348 63.293 63.100 -0.260 0.000 0.767 154 P CB 0.127 31.620 31.700 -0.344 0.000 0.785 155 D N 1.802 122.024 120.400 -0.296 0.000 2.841 155 D HA -0.084 4.556 4.640 0.000 0.000 0.244 155 D C -0.418 175.937 176.300 0.092 0.000 1.228 155 D CA -0.008 53.845 54.000 -0.244 0.000 0.872 155 D CB -1.103 39.196 40.800 -0.835 0.000 1.082 155 D HN 0.502 nan 8.370 nan 0.000 0.457 156 H N -0.149 118.846 119.070 -0.126 0.000 2.700 156 H HA 0.453 5.009 4.556 0.000 0.000 0.269 156 H C -0.364 174.882 175.328 -0.136 0.000 1.222 156 H CA -1.195 54.743 56.048 -0.183 0.000 1.254 156 H CB 0.922 30.532 29.762 -0.252 0.000 1.413 156 H HN 0.087 nan 8.280 nan 0.000 0.507 157 V N 0.297 120.205 119.914 -0.010 0.000 3.012 157 V HA 0.497 4.617 4.120 0.000 0.000 0.307 157 V C -0.783 175.290 176.094 -0.036 0.000 1.166 157 V CA -1.109 61.170 62.300 -0.035 0.000 0.974 157 V CB 2.727 34.429 31.823 -0.201 0.000 1.040 157 V HN 0.636 nan 8.190 nan 0.000 0.428 158 E N 3.148 123.345 120.200 -0.005 0.000 2.246 158 E HA 0.643 4.993 4.350 0.000 0.000 0.266 158 E C -1.556 175.060 176.600 0.026 0.000 0.880 158 E CA -0.762 55.648 56.400 0.017 0.000 0.762 158 E CB 2.886 32.608 29.700 0.037 0.000 1.180 158 E HN 0.696 nan 8.360 nan 0.000 0.416 159 L N 2.243 123.484 121.223 0.030 0.000 2.317 159 L HA 0.648 4.988 4.340 0.000 0.000 0.281 159 L C -0.920 175.978 176.870 0.047 0.000 1.024 159 L CA -0.226 54.620 54.840 0.010 0.000 0.810 159 L CB 1.696 43.751 42.059 -0.008 0.000 1.240 159 L HN 0.617 nan 8.230 nan 0.000 0.427 160 S N 2.400 118.122 115.700 0.038 0.000 2.548 160 S HA 0.616 5.086 4.470 0.000 0.000 0.276 160 S C -1.589 173.001 174.600 -0.017 0.000 1.129 160 S CA -0.745 57.494 58.200 0.065 0.000 0.931 160 S CB 0.484 63.797 63.200 0.189 0.000 1.068 160 S HN 0.546 nan 8.310 nan 0.000 0.480 161 W N 1.499 122.725 121.300 -0.123 0.000 2.315 161 W HA 0.627 5.288 4.660 0.000 0.000 0.316 161 W C -1.027 175.276 176.519 -0.361 0.000 1.211 161 W CA -0.020 57.273 57.345 -0.087 0.000 1.201 161 W CB 0.790 30.189 29.460 -0.101 0.000 1.184 161 W HN 0.670 nan 8.180 nan 0.000 0.544 162 W N 3.433 124.741 121.300 0.014 0.000 2.463 162 W HA 0.539 5.199 4.660 0.000 0.000 0.316 162 W C -1.254 175.143 176.519 -0.202 0.000 1.004 162 W CA -1.019 56.258 57.345 -0.113 0.000 1.309 162 W CB 0.837 30.193 29.460 -0.173 0.000 1.288 162 W HN -0.156 nan 8.180 nan 0.000 0.423 163 V N 4.782 124.631 119.914 -0.109 0.000 2.347 163 V HA 0.204 4.325 4.120 0.000 0.000 0.280 163 V C 0.298 176.273 176.094 -0.198 0.000 1.021 163 V CA -0.871 61.273 62.300 -0.260 0.000 0.847 163 V CB 1.155 32.806 31.823 -0.287 0.000 0.990 163 V HN 0.687 nan 8.190 nan 0.000 0.444 164 N N 4.226 122.778 118.700 -0.247 0.000 2.714 164 N HA -0.232 4.508 4.740 0.000 0.000 0.250 164 N C 1.137 176.619 175.510 -0.046 0.000 1.117 164 N CA 1.774 54.763 53.050 -0.103 0.000 0.719 164 N CB -1.124 37.331 38.487 -0.053 0.000 1.081 164 N HN 1.412 nan 8.380 nan 0.000 0.557 165 G N -2.633 106.128 108.800 -0.065 0.000 2.259 165 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 165 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 165 G C 0.079 175.103 174.900 0.208 0.000 1.001 165 G CA 0.518 45.661 45.100 0.071 0.000 0.627 165 G HN 0.345 nan 8.290 nan 0.000 0.501 166 K N 0.926 121.372 120.400 0.076 0.000 2.211 166 K HA 0.709 5.029 4.320 0.000 0.000 0.237 166 K C 0.188 176.589 176.600 -0.332 0.000 1.002 166 K CA -0.680 55.582 56.287 -0.041 0.000 0.885 166 K CB 1.267 33.727 32.500 -0.066 0.000 1.136 166 K HN 0.412 nan 8.250 nan 0.000 0.448 167 E N 0.102 119.919 120.200 -0.637 0.000 2.280 167 E HA 0.466 4.816 4.350 0.000 0.000 0.261 167 E C -0.934 175.317 176.600 -0.582 0.000 1.088 167 E CA -0.872 54.931 56.400 -0.996 0.000 0.915 167 E CB 1.485 30.504 29.700 -1.136 0.000 1.141 167 E HN 0.077 nan 8.360 nan 0.000 0.433 168 V N 2.045 121.599 119.914 -0.601 0.000 2.655 168 V HA 0.129 4.249 4.120 0.000 0.000 0.301 168 V C -0.142 175.694 176.094 -0.428 0.000 1.082 168 V CA -0.666 61.405 62.300 -0.381 0.000 0.899 168 V CB 1.527 33.212 31.823 -0.231 0.000 1.014 168 V HN 0.760 nan 8.190 nan 0.000 0.429 169 H N 0.968 119.976 119.070 -0.104 0.000 2.654 169 H HA 0.139 4.695 4.556 0.000 0.000 0.264 169 H C 1.087 176.366 175.328 -0.081 0.000 0.954 169 H CA 0.585 56.590 56.048 -0.072 0.000 1.199 169 H CB 0.932 30.657 29.762 -0.061 0.000 1.446 169 H HN 0.621 nan 8.280 nan 0.000 0.516 170 S N 0.072 115.772 115.700 -0.001 0.000 2.499 170 S HA 0.413 4.883 4.470 0.000 0.000 0.275 170 S C 1.291 175.819 174.600 -0.120 0.000 1.257 170 S CA 0.077 58.250 58.200 -0.044 0.000 1.050 170 S CB 1.453 64.633 63.200 -0.033 0.000 0.937 170 S HN 0.536 nan 8.310 nan 0.000 0.490 171 G N 1.265 109.992 108.800 -0.122 0.000 2.136 171 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 171 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 171 G C -0.134 174.609 174.900 -0.262 0.000 0.989 171 G CA -0.018 44.976 45.100 -0.178 0.000 0.682 171 G HN 1.002 nan 8.290 nan 0.000 0.522 172 V N 0.037 119.825 119.914 -0.210 0.000 2.667 172 V HA 0.825 4.945 4.120 0.000 0.000 0.308 172 V C 0.633 176.676 176.094 -0.085 0.000 1.048 172 V CA 0.323 62.485 62.300 -0.230 0.000 0.928 172 V CB 1.999 33.741 31.823 -0.136 0.000 1.004 172 V HN 0.646 nan 8.190 nan 0.000 0.444 173 S N 2.044 117.723 115.700 -0.035 0.000 2.569 173 S HA 0.190 4.660 4.470 0.000 0.000 0.215 173 S C 0.089 174.755 174.600 0.109 0.000 1.096 173 S CA -0.434 57.784 58.200 0.030 0.000 1.183 173 S CB -0.034 63.168 63.200 0.003 0.000 1.324 173 S HN 0.829 nan 8.310 nan 0.000 0.421 174 T N 3.121 117.774 114.554 0.164 0.000 2.831 174 T HA 0.051 4.401 4.350 0.000 0.000 0.291 174 T C 0.114 174.907 174.700 0.154 0.000 0.981 174 T CA 0.299 62.522 62.100 0.205 0.000 1.174 174 T CB 0.095 69.087 68.868 0.208 0.000 0.929 174 T HN 0.438 nan 8.240 nan 0.000 0.532 175 D N 4.890 125.397 120.400 0.179 0.000 2.548 175 D HA -0.028 4.613 4.640 0.000 0.000 0.231 175 D C -0.668 175.704 176.300 0.120 0.000 1.142 175 D CA -1.177 52.934 54.000 0.184 0.000 0.866 175 D CB 0.835 41.822 40.800 0.312 0.000 1.190 175 D HN 0.339 nan 8.370 nan 0.000 0.469 176 P HA -0.192 nan 4.420 nan 0.000 0.206 176 P C 0.352 177.651 177.300 -0.002 0.000 1.142 176 P CA 1.562 64.671 63.100 0.015 0.000 0.946 176 P CB 0.424 32.111 31.700 -0.021 0.000 0.777 177 Q N -1.810 117.954 119.800 -0.059 0.000 2.873 177 Q HA 0.626 4.966 4.340 0.000 0.000 0.297 177 Q C -0.572 175.410 176.000 -0.030 0.000 1.064 177 Q CA -1.042 54.731 55.803 -0.049 0.000 0.816 177 Q CB 1.157 29.852 28.738 -0.073 0.000 1.481 177 Q HN 0.162 nan 8.270 nan 0.000 0.488 178 A N 0.870 123.730 122.820 0.066 0.000 2.347 178 A HA 0.438 4.758 4.320 0.000 0.000 0.287 178 A C -1.067 176.737 177.584 0.367 0.000 1.199 178 A CA -0.169 52.028 52.037 0.268 0.000 0.851 178 A CB -0.507 18.657 19.000 0.274 0.000 1.118 178 A HN 0.453 nan 8.150 nan 0.000 0.525 179 Y N 2.345 122.816 120.300 0.286 0.000 2.436 179 Y HA 0.132 4.682 4.550 0.000 0.000 0.343 179 Y C 1.047 177.026 175.900 0.132 0.000 1.008 179 Y CA -0.026 58.187 58.100 0.188 0.000 1.241 179 Y CB 0.590 39.115 38.460 0.108 0.000 1.153 179 Y HN 0.546 nan 8.280 nan 0.000 0.521 180 K N 3.648 124.098 120.400 0.083 0.000 2.437 180 K HA -0.139 4.181 4.320 0.000 0.000 0.277 180 K C 1.006 177.524 176.600 -0.137 0.000 1.073 180 K CA 0.344 56.408 56.287 -0.372 0.000 1.105 180 K CB 0.474 32.696 32.500 -0.464 0.000 0.881 180 K HN 0.859 nan 8.250 nan 0.000 0.475 181 E N 2.122 122.241 120.200 -0.135 0.000 1.996 181 E HA -0.137 4.213 4.350 0.000 0.000 0.197 181 E C 0.502 177.058 176.600 -0.072 0.000 1.002 181 E CA 1.282 57.645 56.400 -0.063 0.000 0.840 181 E CB 0.237 29.899 29.700 -0.064 0.000 0.786 181 E HN 0.674 nan 8.360 nan 0.000 0.469 190 Y N -0.350 119.627 120.300 -0.539 0.000 2.805 190 Y HA 0.874 5.424 4.550 0.000 0.000 0.321 190 Y C 0.550 176.120 175.900 -0.551 0.000 1.203 190 Y CA -0.868 56.977 58.100 -0.425 0.000 1.165 190 Y CB 1.206 39.549 38.460 -0.195 0.000 1.371 190 Y HN 1.406 nan 8.280 nan 0.000 0.564 191 C N 0.406 119.831 119.300 0.209 0.000 3.006 191 C HA 0.788 5.248 4.460 0.000 0.000 0.359 191 C C -1.675 173.613 174.990 0.498 0.000 1.103 191 C CA -1.077 58.156 59.018 0.358 0.000 1.286 191 C CB 0.354 28.209 27.740 0.193 0.000 1.694 191 C HN 0.819 nan 8.230 nan 0.000 0.511 192 L N 4.020 125.533 121.223 0.484 0.000 2.343 192 L HA 0.735 5.075 4.340 0.000 0.000 0.278 192 L C 0.211 177.237 176.870 0.259 0.000 0.996 192 L CA 0.292 55.346 54.840 0.357 0.000 0.831 192 L CB 1.808 44.027 42.059 0.267 0.000 1.232 192 L HN 1.031 nan 8.230 nan 0.000 0.413 193 S N 2.490 118.330 115.700 0.234 0.000 2.433 193 S HA 0.771 5.241 4.470 0.000 0.000 0.310 193 S C -0.323 174.405 174.600 0.214 0.000 1.097 193 S CA -0.531 57.779 58.200 0.185 0.000 1.103 193 S CB 1.487 64.746 63.200 0.098 0.000 0.992 193 S HN 0.678 nan 8.310 nan 0.000 0.469 194 S N 2.655 118.523 115.700 0.280 0.000 2.600 194 S HA 0.824 5.294 4.470 0.000 0.000 0.300 194 S C -0.501 174.397 174.600 0.497 0.000 1.087 194 S CA -1.010 57.421 58.200 0.384 0.000 0.965 194 S CB 1.186 64.690 63.200 0.507 0.000 1.089 194 S HN 1.020 nan 8.310 nan 0.000 0.496 195 R N 1.274 121.938 120.500 0.273 0.000 2.867 195 R HA 0.874 5.214 4.340 0.000 0.000 0.268 195 R C -1.715 174.194 176.300 -0.653 0.000 1.014 195 R CA -1.053 55.025 56.100 -0.036 0.000 0.946 195 R CB 1.041 31.308 30.300 -0.054 0.000 1.208 195 R HN 0.509 nan 8.270 nan 0.000 0.477 196 L N 0.140 120.806 121.223 -0.929 0.000 2.393 196 L HA 0.640 4.980 4.340 0.000 0.000 0.260 196 L C -1.350 175.234 176.870 -0.477 0.000 1.002 196 L CA -0.735 53.511 54.840 -0.991 0.000 0.818 196 L CB 2.398 43.547 42.059 -1.516 0.000 1.369 196 L HN 0.871 nan 8.230 nan 0.000 0.412 197 R N 3.257 123.548 120.500 -0.349 0.000 2.772 197 R HA 0.607 4.947 4.340 0.000 0.000 0.288 197 R C -1.608 174.578 176.300 -0.189 0.000 1.365 197 R CA -0.388 55.581 56.100 -0.219 0.000 1.023 197 R CB 1.149 31.343 30.300 -0.176 0.000 1.261 197 R HN 0.726 nan 8.270 nan 0.000 0.422 198 V N 0.912 120.721 119.914 -0.176 0.000 3.302 198 V HA 0.709 4.829 4.120 0.000 0.000 0.316 198 V C 0.534 176.599 176.094 -0.048 0.000 1.111 198 V CA -0.339 61.844 62.300 -0.195 0.000 1.029 198 V CB 1.631 33.167 31.823 -0.478 0.000 1.170 198 V HN 0.781 nan 8.190 nan 0.000 0.452 199 S N 0.548 116.274 115.700 0.045 0.000 2.596 199 S HA 0.515 4.985 4.470 0.000 0.000 0.260 199 S C 1.181 175.865 174.600 0.140 0.000 1.336 199 S CA 0.069 58.333 58.200 0.107 0.000 0.993 199 S CB 0.836 64.141 63.200 0.175 0.000 0.923 199 S HN 1.791 nan 8.310 nan 0.000 0.567 200 A N 0.938 123.830 122.820 0.120 0.000 1.930 200 A HA 0.078 4.398 4.320 0.000 0.000 0.215 200 A C 2.244 179.965 177.584 0.229 0.000 1.176 200 A CA 1.468 53.563 52.037 0.096 0.000 0.632 200 A CB -1.778 17.301 19.000 0.131 0.000 0.819 200 A HN 0.874 nan 8.150 nan 0.000 0.445 201 T N -0.376 114.340 114.554 0.270 0.000 2.653 201 T HA -0.212 4.138 4.350 0.000 0.000 0.268 201 T C 1.593 176.493 174.700 0.332 0.000 1.035 201 T CA 1.916 64.189 62.100 0.288 0.000 1.154 201 T CB -0.421 68.568 68.868 0.202 0.000 0.862 201 T HN 0.437 nan 8.240 nan 0.000 0.441 202 F N 0.733 120.786 119.950 0.171 0.000 2.113 202 F HA -0.015 4.512 4.527 0.000 0.000 0.297 202 F C 2.215 178.170 175.800 0.259 0.000 1.103 202 F CA 0.737 58.852 58.000 0.193 0.000 1.248 202 F CB -0.502 38.604 39.000 0.177 0.000 0.999 202 F HN 0.325 nan 8.300 nan 0.000 0.475 203 W N 0.875 122.376 121.300 0.335 0.000 2.358 203 W HA -0.232 4.428 4.660 0.000 0.000 0.303 203 W C 1.636 178.220 176.519 0.108 0.000 1.208 203 W CA 1.771 59.183 57.345 0.111 0.000 1.274 203 W CB -0.967 28.360 29.460 -0.221 0.000 1.138 203 W HN 0.091 nan 8.180 nan 0.000 0.515 204 H N 0.323 119.591 119.070 0.331 0.000 2.568 204 H HA 0.001 4.557 4.556 0.000 0.000 0.275 204 H C 0.037 175.423 175.328 0.097 0.000 1.028 204 H CA 0.787 56.965 56.048 0.216 0.000 1.173 204 H CB -0.807 29.111 29.762 0.260 0.000 1.335 204 H HN 0.042 nan 8.280 nan 0.000 0.614 205 N N 1.481 120.284 118.700 0.172 0.000 2.518 205 N HA 0.068 4.808 4.740 0.000 0.000 0.254 205 N C -2.396 173.205 175.510 0.151 0.000 0.979 205 N CA -1.670 51.459 53.050 0.130 0.000 0.930 205 N CB 1.920 40.456 38.487 0.082 0.000 1.152 205 N HN -0.008 nan 8.380 nan 0.000 0.505 206 P HA 0.015 nan 4.420 nan 0.000 0.269 206 P C 0.534 178.033 177.300 0.332 0.000 1.376 206 P CA 0.278 63.522 63.100 0.239 0.000 0.775 206 P CB 0.256 31.991 31.700 0.058 0.000 1.345 207 R N -0.103 120.570 120.500 0.288 0.000 2.365 207 R HA 0.195 4.535 4.340 0.000 0.000 0.223 207 R C 0.447 176.923 176.300 0.294 0.000 0.899 207 R CA 0.003 56.259 56.100 0.259 0.000 1.059 207 R CB -0.213 30.155 30.300 0.113 0.000 1.086 207 R HN 0.038 nan 8.270 nan 0.000 0.522 208 N N 0.119 119.004 118.700 0.307 0.000 2.508 208 N HA 0.075 4.815 4.740 0.000 0.000 0.285 208 N C -1.082 174.426 175.510 -0.002 0.000 1.144 208 N CA -0.160 52.999 53.050 0.181 0.000 0.978 208 N CB 1.109 39.811 38.487 0.360 0.000 1.180 208 N HN 0.296 nan 8.380 nan 0.000 0.484 209 H N 0.423 119.283 119.070 -0.352 0.000 2.637 209 H HA 0.468 5.024 4.556 0.000 0.000 0.363 209 H C -1.429 173.712 175.328 -0.313 0.000 1.131 209 H CA -0.760 54.873 56.048 -0.691 0.000 1.183 209 H CB 0.882 30.332 29.762 -0.519 0.000 1.637 209 H HN 0.281 nan 8.280 nan 0.000 0.531 210 F N 3.739 123.629 119.950 -0.101 0.000 2.671 210 F HA 0.363 4.890 4.527 0.000 0.000 0.332 210 F C -0.237 175.607 175.800 0.072 0.000 1.189 210 F CA -0.763 57.243 58.000 0.011 0.000 0.988 210 F CB 1.520 40.565 39.000 0.076 0.000 1.258 210 F HN 0.369 nan 8.300 nan 0.000 0.471 211 R N 2.208 122.815 120.500 0.178 0.000 2.637 211 R HA 0.758 5.098 4.340 0.000 0.000 0.291 211 R C -1.528 174.793 176.300 0.035 0.000 0.963 211 R CA -0.416 55.745 56.100 0.101 0.000 0.901 211 R CB 1.911 32.207 30.300 -0.007 0.000 1.160 211 R HN 0.827 nan 8.270 nan 0.000 0.457 212 c N 5.171 123.695 118.600 -0.128 0.000 2.319 212 c HA 0.510 5.080 4.570 0.000 0.000 0.323 212 c C -0.804 173.135 174.090 -0.251 0.000 1.277 212 c CA -0.352 55.712 56.329 -0.442 0.000 1.517 212 c CB 0.786 42.905 42.510 -0.652 0.000 2.206 212 c HN 0.950 nan 8.230 nan 0.000 0.486 213 Q N 4.586 124.267 119.800 -0.200 0.000 2.375 213 Q HA 0.810 5.150 4.340 0.000 0.000 0.271 213 Q C -1.888 174.051 176.000 -0.101 0.000 1.074 213 Q CA -0.737 54.980 55.803 -0.143 0.000 0.808 213 Q CB 1.917 30.539 28.738 -0.193 0.000 1.327 213 Q HN 0.513 nan 8.270 nan 0.000 0.441 214 V N 2.600 122.459 119.914 -0.093 0.000 2.459 214 V HA 0.329 4.449 4.120 0.000 0.000 0.295 214 V C -0.534 175.544 176.094 -0.028 0.000 1.029 214 V CA -0.661 61.596 62.300 -0.070 0.000 0.874 214 V CB 1.592 33.346 31.823 -0.115 0.000 0.985 214 V HN 0.877 nan 8.190 nan 0.000 0.438 215 Q N 3.516 123.325 119.800 0.016 0.000 2.256 215 Q HA 0.497 4.837 4.340 0.000 0.000 0.254 215 Q C -1.734 174.348 176.000 0.135 0.000 0.916 215 Q CA -0.498 55.346 55.803 0.069 0.000 0.932 215 Q CB 1.318 30.115 28.738 0.100 0.000 1.207 215 Q HN 0.658 nan 8.270 nan 0.000 0.426 216 F N 4.078 124.015 119.950 -0.021 0.000 2.577 216 F HA 0.306 4.833 4.527 0.000 0.000 0.344 216 F C -1.443 174.384 175.800 0.044 0.000 1.145 216 F CA -0.733 57.254 58.000 -0.021 0.000 0.996 216 F CB 0.912 39.852 39.000 -0.099 0.000 1.248 216 F HN 0.657 nan 8.300 nan 0.000 0.447 217 H N 4.604 123.311 119.070 -0.604 0.000 3.015 217 H HA 0.443 4.999 4.556 0.000 0.000 0.268 217 H C 0.676 175.422 175.328 -0.970 0.000 1.113 217 H CA 0.542 56.264 56.048 -0.544 0.000 1.479 217 H CB 0.616 30.234 29.762 -0.241 0.000 1.493 217 H HN 0.822 nan 8.280 nan 0.000 0.486 218 G N 2.702 111.091 108.800 -0.685 0.000 2.849 218 G HA2 0.383 4.343 3.960 0.000 0.000 0.174 218 G HA3 0.383 4.343 3.960 0.000 0.000 0.174 218 G C -0.133 174.626 174.900 -0.235 0.000 1.370 218 G CA -0.790 44.008 45.100 -0.502 0.000 1.040 218 G HN 0.467 nan 8.290 nan 0.000 0.582 219 L N 0.314 121.453 121.223 -0.141 0.000 2.475 219 L HA 0.305 4.645 4.340 0.000 0.000 0.253 219 L C 0.914 177.737 176.870 -0.078 0.000 1.198 219 L CA -0.595 54.194 54.840 -0.085 0.000 0.814 219 L CB 0.950 42.971 42.059 -0.064 0.000 1.134 219 L HN 0.375 nan 8.230 nan 0.000 0.478 220 S N -0.054 115.623 115.700 -0.039 0.000 2.626 220 S HA 0.053 4.523 4.470 0.000 0.000 0.257 220 S C 0.646 175.229 174.600 -0.029 0.000 1.288 220 S CA -0.617 57.563 58.200 -0.033 0.000 0.980 220 S CB 0.977 64.171 63.200 -0.010 0.000 0.975 220 S HN 0.551 nan 8.310 nan 0.000 0.577 221 E N 0.963 121.149 120.200 -0.023 0.000 2.038 221 E HA 0.038 4.388 4.350 0.000 0.000 0.190 221 E C -0.001 176.604 176.600 0.007 0.000 0.967 221 E CA 0.671 57.063 56.400 -0.013 0.000 0.816 221 E CB -0.097 29.594 29.700 -0.017 0.000 0.784 221 E HN 0.618 nan 8.360 nan 0.000 0.456 222 E N 1.773 121.976 120.200 0.005 0.000 1.985 222 E HA 0.170 4.520 4.350 0.000 0.000 0.268 222 E C -0.880 175.733 176.600 0.021 0.000 1.219 222 E CA 0.102 56.510 56.400 0.013 0.000 0.942 222 E CB 0.027 29.730 29.700 0.006 0.000 1.045 222 E HN 0.010 nan 8.360 nan 0.000 0.413 223 D N 2.113 122.538 120.400 0.040 0.000 2.575 223 D HA 0.002 4.642 4.640 0.000 0.000 0.214 223 D C -1.342 175.021 176.300 0.104 0.000 1.100 223 D CA -0.665 53.372 54.000 0.061 0.000 0.790 223 D CB 0.823 41.653 40.800 0.050 0.000 2.767 223 D HN -0.048 nan 8.370 nan 0.000 0.474 224 K N 2.193 122.663 120.400 0.117 0.000 2.312 224 K HA 0.201 4.521 4.320 0.000 0.000 0.287 224 K C -0.350 176.406 176.600 0.260 0.000 1.062 224 K CA -0.289 56.086 56.287 0.147 0.000 0.934 224 K CB 0.897 33.447 32.500 0.083 0.000 1.027 224 K HN 0.404 nan 8.250 nan 0.000 0.478 225 W N 6.984 128.294 121.300 0.017 0.000 2.411 225 W HA 0.242 4.902 4.660 0.000 0.000 0.317 225 W C -2.158 174.371 176.519 0.017 0.000 1.030 225 W CA -1.774 55.585 57.345 0.022 0.000 1.239 225 W CB 1.472 30.947 29.460 0.026 0.000 1.304 225 W HN 0.434 nan 8.180 nan 0.000 0.437 226 P HA 0.207 nan 4.420 nan 0.000 0.274 226 P C -0.491 176.497 177.300 -0.520 0.000 1.246 226 P CA 0.522 63.336 63.100 -0.476 0.000 0.795 226 P CB 1.699 33.142 31.700 -0.428 0.000 1.006 227 E N -0.562 119.479 120.200 -0.265 0.000 3.335 227 E HA -0.201 4.149 4.350 0.000 0.000 0.245 227 E C 1.031 177.584 176.600 -0.079 0.000 1.424 227 E CA 1.357 57.654 56.400 -0.171 0.000 2.044 227 E CB -1.996 27.580 29.700 -0.206 0.000 2.060 227 E HN 0.675 nan 8.360 nan 0.000 0.514 228 G N -0.349 108.435 108.800 -0.026 0.000 2.728 228 G HA2 0.212 4.172 3.960 0.000 0.000 0.203 228 G HA3 0.212 4.172 3.960 0.000 0.000 0.203 228 G C 0.216 175.185 174.900 0.115 0.000 1.073 228 G CA 0.547 45.673 45.100 0.044 0.000 0.778 228 G HN 0.698 nan 8.290 nan 0.000 0.553 229 S N 1.939 117.723 115.700 0.140 0.000 2.560 229 S HA 0.273 4.743 4.470 0.000 0.000 0.276 229 S C -2.050 172.761 174.600 0.351 0.000 1.350 229 S CA -0.677 57.654 58.200 0.217 0.000 1.024 229 S CB 0.750 64.090 63.200 0.234 0.000 0.864 229 S HN 0.145 nan 8.310 nan 0.000 0.536 230 P HA 0.131 nan 4.420 nan 0.000 0.267 230 P C -0.719 176.557 177.300 -0.041 0.000 1.205 230 P CA -0.262 62.904 63.100 0.110 0.000 0.765 230 P CB 0.363 32.087 31.700 0.040 0.000 0.828 231 K N 4.789 125.020 120.400 -0.281 0.000 2.383 231 K HA 0.157 4.477 4.320 0.000 0.000 0.286 231 K C -1.906 174.323 176.600 -0.618 0.000 1.051 231 K CA -1.716 54.021 56.287 -0.916 0.000 0.974 231 K CB 0.012 32.211 32.500 -0.502 0.000 0.968 231 K HN 0.244 nan 8.250 nan 0.000 0.475 232 P HA -0.060 nan 4.420 nan 0.000 0.237 232 P C -0.024 177.196 177.300 -0.134 0.000 1.701 232 P CA -0.150 62.773 63.100 -0.296 0.000 0.955 232 P CB -0.201 31.339 31.700 -0.266 0.000 1.937 233 V N -1.271 118.560 119.914 -0.137 0.000 3.751 233 V HA 0.351 4.471 4.120 0.000 0.000 0.274 233 V C 0.533 176.592 176.094 -0.058 0.000 0.960 233 V CA -0.117 62.119 62.300 -0.107 0.000 0.960 233 V CB -0.214 31.544 31.823 -0.109 0.000 1.244 233 V HN 0.013 nan 8.190 nan 0.000 0.417 234 T N 2.964 117.443 114.554 -0.125 0.000 2.814 234 T HA 0.513 4.863 4.350 0.000 0.000 0.297 234 T C -0.263 174.389 174.700 -0.081 0.000 0.956 234 T CA 0.135 62.131 62.100 -0.174 0.000 1.123 234 T CB -0.179 68.510 68.868 -0.299 0.000 0.902 234 T HN 0.982 nan 8.240 nan 0.000 0.528 235 Q N 2.866 122.666 119.800 -0.000 0.000 2.472 235 Q HA 0.446 4.786 4.340 0.000 0.000 0.281 235 Q C -1.713 174.299 176.000 0.020 0.000 0.997 235 Q CA -1.231 54.572 55.803 0.001 0.000 0.828 235 Q CB 1.282 30.026 28.738 0.010 0.000 1.443 235 Q HN 0.265 nan 8.270 nan 0.000 0.390 236 N N 1.680 120.363 118.700 -0.029 0.000 2.444 236 N HA 0.465 5.205 4.740 0.000 0.000 0.262 236 N C -1.094 174.378 175.510 -0.065 0.000 0.974 236 N CA -0.254 52.769 53.050 -0.046 0.000 0.933 236 N CB 1.303 39.736 38.487 -0.090 0.000 1.137 236 N HN 0.561 nan 8.380 nan 0.000 0.498 237 I N 1.662 122.195 120.570 -0.062 0.000 2.321 237 I HA 0.209 4.379 4.170 0.000 0.000 0.291 237 I C 0.023 176.089 176.117 -0.085 0.000 0.998 237 I CA -0.149 61.109 61.300 -0.070 0.000 1.227 237 I CB 0.841 38.798 38.000 -0.071 0.000 1.368 237 I HN 0.255 nan 8.210 nan 0.000 0.466 238 S N 4.770 120.421 115.700 -0.083 0.000 2.568 238 S HA 0.807 5.277 4.470 0.000 0.000 0.293 238 S C -0.427 174.142 174.600 -0.050 0.000 1.089 238 S CA -0.763 57.384 58.200 -0.089 0.000 0.945 238 S CB 2.153 65.283 63.200 -0.118 0.000 1.077 238 S HN 0.676 nan 8.310 nan 0.000 0.485 239 A N 2.303 125.097 122.820 -0.044 0.000 2.763 239 A HA 0.521 4.841 4.320 0.000 0.000 0.325 239 A C 0.176 177.776 177.584 0.026 0.000 1.209 239 A CA -0.818 51.212 52.037 -0.010 0.000 0.764 239 A CB -0.004 18.985 19.000 -0.020 0.000 1.120 239 A HN 0.852 nan 8.150 nan 0.000 0.463 240 E N 1.428 121.667 120.200 0.066 0.000 2.585 240 E HA 0.648 4.998 4.350 0.000 0.000 0.256 240 E C 0.120 176.801 176.600 0.135 0.000 1.383 240 E CA -0.108 56.367 56.400 0.125 0.000 1.029 240 E CB 0.679 30.478 29.700 0.166 0.000 1.044 240 E HN 1.122 nan 8.360 nan 0.000 0.595 241 A N 0.031 122.938 122.820 0.146 0.000 2.582 241 A HA 0.363 4.683 4.320 0.000 0.000 0.297 241 A C -2.108 175.468 177.584 -0.012 0.000 1.059 241 A CA -0.784 51.326 52.037 0.122 0.000 0.705 241 A CB 1.161 20.252 19.000 0.152 0.000 1.279 241 A HN 0.574 nan 8.150 nan 0.000 0.404 242 W N 1.915 123.154 121.300 -0.102 0.000 2.632 242 W HA 0.581 5.241 4.660 0.000 0.000 0.328 242 W C 0.478 176.632 176.519 -0.608 0.000 1.044 242 W CA -0.211 57.008 57.345 -0.210 0.000 1.225 242 W CB 1.955 31.354 29.460 -0.101 0.000 1.396 242 W HN 1.190 nan 8.180 nan 0.000 0.499 243 G N 4.054 112.555 108.800 -0.499 0.000 2.365 243 G HA2 0.357 4.317 3.960 0.000 0.000 0.249 243 G HA3 0.357 4.317 3.960 0.000 0.000 0.249 243 G C -0.659 174.005 174.900 -0.394 0.000 1.288 243 G CA -0.268 44.194 45.100 -1.063 0.000 0.887 243 G HN 0.361 nan 8.290 nan 0.000 0.524 244 R N 0.775 121.064 120.500 -0.351 0.000 2.670 244 R HA 0.619 4.959 4.340 0.000 0.000 0.289 244 R C 0.366 176.874 176.300 0.346 0.000 0.965 244 R CA -0.311 55.859 56.100 0.118 0.000 0.899 244 R CB 1.828 32.267 30.300 0.233 0.000 1.173 244 R HN 0.740 nan 8.270 nan 0.000 0.456 245 A N 1.666 124.623 122.820 0.227 0.000 2.386 245 A HA 0.214 4.534 4.320 0.000 0.000 0.248 245 A C -0.418 177.229 177.584 0.104 0.000 1.082 245 A CA -0.143 51.997 52.037 0.173 0.000 0.789 245 A CB 0.225 19.267 19.000 0.070 0.000 1.025 245 A HN 0.617 nan 8.150 nan 0.000 0.490 246 D N -0.420 119.908 120.400 -0.120 0.000 2.256 246 D HA 0.474 5.114 4.640 0.000 0.000 0.250 246 D C 0.107 176.385 176.300 -0.037 0.000 1.093 246 D CA 0.814 54.769 54.000 -0.074 0.000 0.882 246 D CB 1.018 41.701 40.800 -0.195 0.000 1.185 246 D HN 0.795 nan 8.370 nan 0.000 0.437 316 L N 0.000 121.291 121.223 0.114 0.000 2.949 316 L HA 0.000 4.340 4.340 0.000 0.000 0.249 316 L CA 0.000 54.942 54.840 0.170 0.000 0.813 316 L CB 0.000 42.198 42.059 0.232 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502