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 1rfd_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVTLQESGGG LVQPGGSMKL ScAASGFTFS DAWVDWVRQS PGKGLEWVAE DATA SEQUENCE IANNHATKYT ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTSVPQLGF DATA SEQUENCE AYWGQGTLVT VSAASTTPPS VYPLAPGSGG AXXXGSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGALSSGX VHTFPAVLQS DXXLYTLSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcNV AHPASSTQVD KKIXXVPK 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 0.000 176.584 176.600 -0.026 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 V N 4.326 124.196 119.914 -0.073 0.000 2.488 2 V HA 0.661 4.784 4.120 0.005 0.000 0.277 2 V C 0.279 176.320 176.094 -0.088 0.000 1.046 2 V CA 0.720 62.929 62.300 -0.153 0.000 0.986 2 V CB 1.071 32.543 31.823 -0.585 0.000 0.989 2 V HN 0.805 nan 8.190 nan 0.000 0.475 3 T N 3.609 118.169 114.554 0.010 0.000 2.900 3 T HA 0.792 5.145 4.350 0.005 0.000 0.303 3 T C -1.125 173.638 174.700 0.105 0.000 1.142 3 T CA -0.803 61.320 62.100 0.039 0.000 1.007 3 T CB 1.729 70.612 68.868 0.026 0.000 1.156 3 T HN 0.311 nan 8.240 nan 0.000 0.490 4 L N 1.296 122.571 121.223 0.086 0.000 2.438 4 L HA 0.591 4.934 4.340 0.005 0.000 0.270 4 L C -0.720 176.183 176.870 0.055 0.000 0.972 4 L CA -0.646 54.242 54.840 0.081 0.000 0.831 4 L CB 2.394 44.494 42.059 0.068 0.000 1.273 4 L HN 0.757 nan 8.230 nan 0.000 0.405 5 Q N 2.568 122.385 119.800 0.029 0.000 2.303 5 Q HA 0.373 4.716 4.340 0.005 0.000 0.267 5 Q C -1.286 174.743 176.000 0.049 0.000 1.011 5 Q CA -0.682 55.145 55.803 0.042 0.000 0.740 5 Q CB 2.219 30.972 28.738 0.024 0.000 1.250 5 Q HN 0.533 nan 8.270 nan 0.000 0.458 6 E N 1.007 121.263 120.200 0.093 0.000 2.319 6 E HA 0.531 4.884 4.350 0.005 0.000 0.268 6 E C -0.811 175.861 176.600 0.119 0.000 1.050 6 E CA -0.145 56.350 56.400 0.158 0.000 0.878 6 E CB 1.565 31.419 29.700 0.257 0.000 1.066 6 E HN 0.600 nan 8.360 nan 0.000 0.406 7 S N -0.604 115.170 115.700 0.124 0.000 2.615 7 S HA 0.682 5.155 4.470 0.005 0.000 0.269 7 S C 0.496 175.121 174.600 0.042 0.000 1.161 7 S CA -0.484 57.754 58.200 0.064 0.000 0.817 7 S CB 1.425 64.652 63.200 0.046 0.000 1.131 7 S HN 1.031 nan 8.310 nan 0.000 0.467 8 G N -0.463 108.335 108.800 -0.004 0.000 2.176 8 G HA2 0.038 4.001 3.960 0.005 0.000 0.232 8 G HA3 0.038 4.001 3.960 0.005 0.000 0.232 8 G C 0.713 175.555 174.900 -0.096 0.000 0.986 8 G CA 0.279 45.353 45.100 -0.044 0.000 0.643 8 G HN 1.508 nan 8.290 nan 0.000 0.522 9 G N -0.689 108.058 108.800 -0.088 0.000 2.494 9 G HA2 0.819 4.782 3.960 0.005 0.000 0.270 9 G HA3 0.819 4.782 3.960 0.005 0.000 0.270 9 G C 0.876 175.713 174.900 -0.105 0.000 1.423 9 G CA 1.111 46.136 45.100 -0.125 0.000 1.055 9 G HN 1.978 nan 8.290 nan 0.000 0.536 10 G N -2.137 106.602 108.800 -0.101 0.000 2.331 10 G HA2 0.331 4.294 3.960 0.005 0.000 0.479 10 G HA3 0.331 4.294 3.960 0.005 0.000 0.479 10 G C -1.030 173.820 174.900 -0.085 0.000 1.262 10 G CA -0.194 44.850 45.100 -0.094 0.000 1.029 10 G HN 1.387 nan 8.290 nan 0.000 0.487 11 L N 0.244 121.423 121.223 -0.073 0.000 2.367 11 L HA 0.751 5.094 4.340 0.005 0.000 0.275 11 L C 0.370 177.233 176.870 -0.013 0.000 1.129 11 L CA -0.105 54.716 54.840 -0.031 0.000 0.839 11 L CB 1.147 43.205 42.059 -0.002 0.000 1.133 11 L HN 1.447 nan 8.230 nan 0.000 0.453 12 V N 5.038 124.955 119.914 0.006 0.000 2.888 12 V HA 0.416 4.539 4.120 0.005 0.000 0.309 12 V C -0.743 175.365 176.094 0.023 0.000 1.114 12 V CA -0.771 61.524 62.300 -0.008 0.000 0.940 12 V CB 2.152 33.942 31.823 -0.055 0.000 1.021 12 V HN 0.934 nan 8.190 nan 0.000 0.426 13 Q N 6.864 126.674 119.800 0.017 0.000 2.311 13 Q HA 0.381 4.724 4.340 0.005 0.000 0.272 13 Q C -2.518 173.495 176.000 0.021 0.000 1.012 13 Q CA -0.893 54.925 55.803 0.025 0.000 0.891 13 Q CB 1.257 30.004 28.738 0.014 0.000 1.201 13 Q HN 0.550 nan 8.270 nan 0.000 0.391 14 P HA 0.065 nan 4.420 nan 0.000 0.265 14 P C 0.182 177.493 177.300 0.018 0.000 1.193 14 P CA 1.309 64.426 63.100 0.029 0.000 0.765 14 P CB 0.665 32.383 31.700 0.030 0.000 0.823 15 G N 1.653 110.464 108.800 0.019 0.000 2.205 15 G HA2 -0.195 3.768 3.960 0.005 0.000 0.261 15 G HA3 -0.195 3.768 3.960 0.005 0.000 0.261 15 G C 0.698 175.599 174.900 0.002 0.000 0.980 15 G CA 0.041 45.148 45.100 0.011 0.000 0.632 15 G HN 0.871 nan 8.290 nan 0.000 0.533 16 G N -0.326 108.472 108.800 -0.003 0.000 2.494 16 G HA2 0.727 4.690 3.960 0.005 0.000 0.270 16 G HA3 0.727 4.690 3.960 0.005 0.000 0.270 16 G C 0.306 175.185 174.900 -0.036 0.000 1.423 16 G CA 0.896 45.984 45.100 -0.019 0.000 1.055 16 G HN 1.765 nan 8.290 nan 0.000 0.536 17 S N -1.919 113.746 115.700 -0.057 0.000 2.569 17 S HA 0.746 5.219 4.470 0.005 0.000 0.280 17 S C -0.715 173.811 174.600 -0.122 0.000 1.111 17 S CA -0.708 57.438 58.200 -0.090 0.000 0.887 17 S CB 1.997 65.150 63.200 -0.079 0.000 1.095 17 S HN 1.023 nan 8.310 nan 0.000 0.476 18 M N 1.824 121.314 119.600 -0.184 0.000 2.365 18 M HA 0.506 4.989 4.480 0.005 0.000 0.288 18 M C -2.315 173.822 176.300 -0.271 0.000 1.152 18 M CA -0.377 54.797 55.300 -0.209 0.000 0.948 18 M CB 2.044 34.505 32.600 -0.230 0.000 1.729 18 M HN 0.905 nan 8.290 nan 0.000 0.487 19 K N 4.935 125.207 120.400 -0.214 0.000 2.358 19 K HA 0.648 4.971 4.320 0.005 0.000 0.260 19 K C -1.747 174.747 176.600 -0.176 0.000 0.956 19 K CA -0.577 55.587 56.287 -0.206 0.000 0.834 19 K CB 1.331 33.753 32.500 -0.131 0.000 1.102 19 K HN 0.782 nan 8.250 nan 0.000 0.431 20 L N 2.278 123.343 121.223 -0.265 0.000 2.343 20 L HA 0.424 4.767 4.340 0.005 0.000 0.275 20 L C -0.044 176.882 176.870 0.095 0.000 1.056 20 L CA -0.686 54.038 54.840 -0.195 0.000 0.804 20 L CB 1.843 43.565 42.059 -0.561 0.000 1.203 20 L HN 0.621 nan 8.230 nan 0.000 0.440 21 S N 0.403 116.236 115.700 0.222 0.000 2.600 21 S HA 0.576 5.050 4.470 0.005 0.000 0.300 21 S C -1.147 173.589 174.600 0.228 0.000 1.087 21 S CA -0.588 57.756 58.200 0.241 0.000 0.965 21 S CB 2.159 65.495 63.200 0.227 0.000 1.089 21 S HN 0.729 nan 8.310 nan 0.000 0.496 22 c N 2.483 121.092 118.600 0.014 0.000 2.620 22 c HA 0.786 5.359 4.570 0.005 0.000 0.356 22 c C -0.315 173.687 174.090 -0.147 0.000 1.082 22 c CA -0.430 55.870 56.329 -0.048 0.000 1.293 22 c CB -0.826 41.557 42.510 -0.212 0.000 1.836 22 c HN 0.979 nan 8.230 nan 0.000 0.453 23 A N 4.597 127.353 122.820 -0.107 0.000 2.274 23 A HA 0.858 5.181 4.320 0.005 0.000 0.309 23 A C 0.238 177.747 177.584 -0.127 0.000 1.226 23 A CA 0.253 52.196 52.037 -0.157 0.000 0.853 23 A CB 0.758 19.693 19.000 -0.107 0.000 1.146 23 A HN 1.935 nan 8.150 nan 0.000 0.518 24 A N 2.128 124.808 122.820 -0.232 0.000 2.311 24 A HA 0.928 5.251 4.320 0.005 0.000 0.334 24 A C 0.131 177.575 177.584 -0.233 0.000 1.139 24 A CA 0.110 52.070 52.037 -0.128 0.000 0.830 24 A CB 0.953 19.916 19.000 -0.061 0.000 1.234 24 A HN 2.215 nan 8.150 nan 0.000 0.483 25 S N -1.048 114.575 115.700 -0.129 0.000 2.565 25 S HA 0.623 5.096 4.470 0.005 0.000 0.274 25 S C 0.242 174.817 174.600 -0.042 0.000 1.144 25 S CA 0.166 58.274 58.200 -0.153 0.000 0.849 25 S CB 0.825 63.969 63.200 -0.093 0.000 1.103 25 S HN 2.669 nan 8.310 nan 0.000 0.455 26 G N 0.333 109.094 108.800 -0.065 0.000 2.157 26 G HA2 -0.060 3.903 3.960 0.005 0.000 0.248 26 G HA3 -0.060 3.903 3.960 0.005 0.000 0.248 26 G C -0.210 174.758 174.900 0.113 0.000 0.979 26 G CA 0.677 45.786 45.100 0.015 0.000 0.650 26 G HN 2.065 nan 8.290 nan 0.000 0.529 27 F N -2.630 117.282 119.950 -0.064 0.000 2.741 27 F HA 0.697 5.227 4.527 0.005 0.000 0.313 27 F C 0.008 175.849 175.800 0.069 0.000 1.153 27 F CA -0.847 57.142 58.000 -0.018 0.000 0.931 27 F CB 0.488 39.445 39.000 -0.071 0.000 1.335 27 F HN -0.006 nan 8.300 nan 0.000 0.460 28 T N 2.867 117.531 114.554 0.184 0.000 3.182 28 T HA 0.057 4.410 4.350 0.005 0.000 0.274 28 T C 0.685 175.424 174.700 0.065 0.000 0.997 28 T CA 0.061 62.209 62.100 0.080 0.000 1.082 28 T CB -0.695 68.245 68.868 0.120 0.000 1.005 28 T HN 0.583 nan 8.240 nan 0.000 0.688 29 F N 3.247 122.983 119.950 -0.357 0.000 2.154 29 F HA -0.218 4.312 4.527 0.005 0.000 0.301 29 F C 2.487 178.284 175.800 -0.006 0.000 1.087 29 F CA 1.921 59.738 58.000 -0.306 0.000 1.274 29 F CB -0.259 38.495 39.000 -0.410 0.000 1.009 29 F HN 0.554 nan 8.300 nan 0.000 0.485 30 S N -1.591 114.164 115.700 0.092 0.000 2.447 30 S HA -0.185 4.288 4.470 0.005 0.000 0.233 30 S C 1.741 176.368 174.600 0.046 0.000 1.006 30 S CA 1.250 59.492 58.200 0.070 0.000 0.957 30 S CB -0.454 62.808 63.200 0.102 0.000 0.773 30 S HN 0.518 nan 8.310 nan 0.000 0.507 31 D N 1.346 121.784 120.400 0.062 0.000 2.349 31 D HA 0.433 5.076 4.640 0.005 0.000 0.214 31 D C 0.241 176.601 176.300 0.100 0.000 1.063 31 D CA 0.144 54.194 54.000 0.083 0.000 0.847 31 D CB 0.731 41.582 40.800 0.086 0.000 0.933 31 D HN 0.541 nan 8.370 nan 0.000 0.513 32 A N 0.097 122.968 122.820 0.084 0.000 2.340 32 A HA 0.541 4.864 4.320 0.005 0.000 0.331 32 A C -0.960 176.747 177.584 0.206 0.000 1.140 32 A CA -0.657 51.452 52.037 0.120 0.000 0.801 32 A CB 0.968 20.101 19.000 0.221 0.000 1.234 32 A HN 0.039 nan 8.150 nan 0.000 0.469 33 W N 0.786 122.040 121.300 -0.077 0.000 2.375 33 W HA 0.562 5.226 4.660 0.006 0.000 0.336 33 W C -0.427 176.027 176.519 -0.107 0.000 1.160 33 W CA -0.795 56.505 57.345 -0.075 0.000 1.266 33 W CB 1.208 30.659 29.460 -0.015 0.000 1.195 33 W HN 0.382 nan 8.180 nan 0.000 0.599 34 V N 2.547 122.518 119.914 0.096 0.000 2.656 34 V HA 0.374 4.497 4.120 0.005 0.000 0.307 34 V C -0.874 175.176 176.094 -0.073 0.000 1.051 34 V CA -0.837 61.433 62.300 -0.051 0.000 0.893 34 V CB 1.843 33.611 31.823 -0.092 0.000 0.999 34 V HN 0.346 nan 8.190 nan 0.000 0.426 35 D N 1.802 122.052 120.400 -0.251 0.000 2.419 35 D HA 0.616 5.259 4.640 0.005 0.000 0.234 35 D C -1.358 174.710 176.300 -0.388 0.000 1.014 35 D CA -0.184 53.700 54.000 -0.192 0.000 0.919 35 D CB 1.831 42.514 40.800 -0.195 0.000 1.366 35 D HN 0.472 nan 8.370 nan 0.000 0.490 36 W N 0.739 121.951 121.300 -0.146 0.000 2.587 36 W HA 0.635 5.298 4.660 0.004 0.000 0.324 36 W C -1.012 175.434 176.519 -0.123 0.000 1.040 36 W CA -0.662 56.624 57.345 -0.097 0.000 1.222 36 W CB 1.534 30.997 29.460 0.005 0.000 1.381 36 W HN -0.015 nan 8.180 nan 0.000 0.483 37 V N 4.603 124.644 119.914 0.212 0.000 2.656 37 V HA 0.581 4.704 4.120 0.005 0.000 0.307 37 V C -0.112 176.130 176.094 0.246 0.000 1.051 37 V CA -1.238 61.203 62.300 0.235 0.000 0.893 37 V CB 1.697 33.705 31.823 0.308 0.000 0.999 37 V HN 0.601 nan 8.190 nan 0.000 0.426 38 R N 3.389 123.916 120.500 0.046 0.000 2.873 38 R HA 0.831 5.174 4.340 0.005 0.000 0.264 38 R C -1.039 175.264 176.300 0.004 0.000 1.026 38 R CA -0.925 55.043 56.100 -0.221 0.000 1.002 38 R CB 2.300 32.077 30.300 -0.873 0.000 1.174 38 R HN 0.643 nan 8.270 nan 0.000 0.488 39 Q N 1.332 121.113 119.800 -0.031 0.000 2.304 39 Q HA 0.373 4.716 4.340 0.005 0.000 0.270 39 Q C -1.682 174.341 176.000 0.039 0.000 1.035 39 Q CA -0.567 55.291 55.803 0.091 0.000 0.781 39 Q CB 2.164 31.044 28.738 0.237 0.000 1.261 39 Q HN 0.884 nan 8.270 nan 0.000 0.444 40 S N 2.103 117.837 115.700 0.056 0.000 2.595 40 S HA 0.590 5.063 4.470 0.005 0.000 0.281 40 S C -2.399 172.242 174.600 0.068 0.000 1.117 40 S CA -1.210 57.026 58.200 0.060 0.000 0.873 40 S CB 1.741 64.974 63.200 0.054 0.000 1.108 40 S HN 0.526 nan 8.310 nan 0.000 0.477 41 P HA 0.082 nan 4.420 nan 0.000 0.217 41 P C 1.658 178.993 177.300 0.059 0.000 1.150 41 P CA 1.536 64.676 63.100 0.066 0.000 0.832 41 P CB -0.317 31.424 31.700 0.068 0.000 0.787 42 G N 0.169 109.004 108.800 0.057 0.000 2.402 42 G HA2 -0.186 3.777 3.960 0.005 0.000 0.216 42 G HA3 -0.186 3.777 3.960 0.005 0.000 0.216 42 G C 1.334 176.265 174.900 0.052 0.000 1.162 42 G CA 0.645 45.776 45.100 0.051 0.000 0.777 42 G HN 0.296 nan 8.290 nan 0.000 0.539 43 K N -0.011 120.423 120.400 0.058 0.000 2.373 43 K HA 0.339 4.662 4.320 0.005 0.000 0.200 43 K C 1.363 178.008 176.600 0.074 0.000 1.054 43 K CA 0.386 56.711 56.287 0.063 0.000 1.065 43 K CB 1.366 33.904 32.500 0.064 0.000 0.886 43 K HN 0.393 nan 8.250 nan 0.000 0.546 44 G N 2.442 111.287 108.800 0.075 0.000 2.512 44 G HA2 -0.296 3.667 3.960 0.005 0.000 0.254 44 G HA3 -0.296 3.667 3.960 0.005 0.000 0.254 44 G C -0.459 174.509 174.900 0.114 0.000 1.199 44 G CA -0.577 44.575 45.100 0.085 0.000 0.941 44 G HN 0.115 nan 8.290 nan 0.000 0.569 45 L N 1.431 122.735 121.223 0.136 0.000 2.367 45 L HA 0.556 4.899 4.340 0.005 0.000 0.275 45 L C 0.577 177.570 176.870 0.204 0.000 1.129 45 L CA 0.034 54.993 54.840 0.198 0.000 0.839 45 L CB 1.263 43.457 42.059 0.224 0.000 1.133 45 L HN 0.732 nan 8.230 nan 0.000 0.453 46 E N 3.483 123.811 120.200 0.212 0.000 2.241 46 E HA 0.119 4.472 4.350 0.005 0.000 0.263 46 E C -1.382 175.378 176.600 0.267 0.000 0.882 46 E CA -0.838 55.688 56.400 0.210 0.000 0.769 46 E CB 1.196 30.968 29.700 0.120 0.000 1.185 46 E HN 0.475 nan 8.360 nan 0.000 0.415 47 W N 5.669 127.075 121.300 0.176 0.000 2.210 47 W HA 0.164 4.826 4.660 0.004 0.000 0.330 47 W C -0.382 176.242 176.519 0.174 0.000 1.334 47 W CA 0.076 57.541 57.345 0.200 0.000 1.227 47 W CB 0.986 30.579 29.460 0.221 0.000 1.178 47 W HN 0.410 nan 8.180 nan 0.000 0.560 48 V N 4.559 124.066 119.914 -0.678 0.000 2.911 48 V HA 0.499 4.622 4.120 0.005 0.000 0.237 48 V C 0.721 176.198 176.094 -1.027 0.000 1.156 48 V CA 0.879 62.823 62.300 -0.594 0.000 1.180 48 V CB -0.486 31.298 31.823 -0.066 0.000 0.932 48 V HN 0.760 nan 8.190 nan 0.000 0.483 49 A N -0.346 121.824 122.820 -1.084 0.000 2.586 49 A HA 0.744 5.067 4.320 0.005 0.000 0.291 49 A C -1.371 176.172 177.584 -0.068 0.000 1.062 49 A CA -0.380 51.257 52.037 -0.666 0.000 0.666 49 A CB 1.792 20.650 19.000 -0.236 0.000 1.281 49 A HN 0.188 nan 8.150 nan 0.000 0.421 50 E N 0.155 120.434 120.200 0.133 0.000 2.356 50 E HA 0.735 5.089 4.350 0.005 0.000 0.275 50 E C -1.729 174.886 176.600 0.025 0.000 0.904 50 E CA -0.492 56.049 56.400 0.235 0.000 0.757 50 E CB 2.032 32.009 29.700 0.462 0.000 1.232 50 E HN 0.796 nan 8.360 nan 0.000 0.442 51 I N 2.338 122.914 120.570 0.010 0.000 3.239 51 I HA 0.560 4.733 4.170 0.005 0.000 0.314 51 I C 0.916 176.930 176.117 -0.171 0.000 1.126 51 I CA 0.163 61.423 61.300 -0.067 0.000 0.973 51 I CB 1.798 39.804 38.000 0.011 0.000 1.252 51 I HN 0.863 nan 8.210 nan 0.000 0.463 52 A N 2.922 125.661 122.820 -0.135 0.000 4.391 52 A HA -0.333 3.990 4.320 0.005 0.000 0.241 52 A C 1.053 178.609 177.584 -0.047 0.000 1.011 52 A CA 2.629 54.635 52.037 -0.052 0.000 1.066 52 A CB -1.766 17.245 19.000 0.019 0.000 1.053 52 A HN 0.823 nan 8.150 nan 0.000 0.519 53 N N -0.258 118.396 118.700 -0.076 0.000 2.376 53 N HA 0.115 4.858 4.740 0.005 0.000 0.249 53 N C 0.399 175.803 175.510 -0.177 0.000 1.140 53 N CA 0.583 53.582 53.050 -0.086 0.000 0.870 53 N CB -0.211 38.242 38.487 -0.057 0.000 1.124 53 N HN 0.742 nan 8.380 nan 0.000 0.505 54 N N 0.936 119.523 118.700 -0.188 0.000 2.741 54 N HA -0.242 4.501 4.740 0.005 0.000 0.251 54 N C -0.886 174.560 175.510 -0.106 0.000 1.112 54 N CA 0.449 53.406 53.050 -0.155 0.000 0.750 54 N CB -1.129 37.314 38.487 -0.074 0.000 1.119 54 N HN 0.565 nan 8.380 nan 0.000 0.561 55 H N -2.709 116.295 119.070 -0.110 0.000 2.776 55 H HA -0.194 4.364 4.556 0.005 0.000 0.300 55 H C 0.701 175.950 175.328 -0.131 0.000 1.161 55 H CA 0.412 56.392 56.048 -0.113 0.000 1.147 55 H CB -1.461 28.279 29.762 -0.037 0.000 1.366 55 H HN 0.538 nan 8.280 nan 0.000 0.397 56 A N 1.347 124.100 122.820 -0.112 0.000 2.483 56 A HA 0.406 4.729 4.320 0.005 0.000 0.238 56 A C 1.027 178.538 177.584 -0.122 0.000 1.070 56 A CA 0.565 52.538 52.037 -0.108 0.000 0.770 56 A CB 0.265 19.170 19.000 -0.157 0.000 1.008 56 A HN 0.482 nan 8.150 nan 0.000 0.497 57 T N 0.327 114.848 114.554 -0.055 0.000 2.885 57 T HA 0.765 5.118 4.350 0.005 0.000 0.285 57 T C -0.707 173.930 174.700 -0.105 0.000 1.019 57 T CA -1.013 61.021 62.100 -0.109 0.000 1.010 57 T CB 1.531 70.363 68.868 -0.061 0.000 1.022 57 T HN 0.526 nan 8.240 nan 0.000 0.466 58 K N 1.703 121.984 120.400 -0.199 0.000 2.464 58 K HA 0.530 4.853 4.320 0.005 0.000 0.253 58 K C -1.686 174.812 176.600 -0.171 0.000 0.933 58 K CA -0.599 55.702 56.287 0.024 0.000 0.801 58 K CB 2.259 34.907 32.500 0.247 0.000 1.271 58 K HN 0.793 nan 8.250 nan 0.000 0.430 59 Y N -0.863 119.578 120.300 0.235 0.000 2.545 59 Y HA 0.308 4.860 4.550 0.004 0.000 0.348 59 Y C 0.676 176.611 175.900 0.059 0.000 1.002 59 Y CA -0.791 57.307 58.100 -0.002 0.000 1.039 59 Y CB 2.261 40.712 38.460 -0.014 0.000 1.271 59 Y HN 0.470 nan 8.280 nan 0.000 0.467 60 T N 0.718 115.264 114.554 -0.014 0.000 2.913 60 T HA 0.066 4.419 4.350 0.005 0.000 0.297 60 T C 1.210 175.965 174.700 0.093 0.000 1.029 60 T CA -0.102 62.093 62.100 0.159 0.000 1.104 60 T CB 0.830 69.741 68.868 0.072 0.000 0.964 60 T HN 0.844 nan 8.240 nan 0.000 0.532 61 E N 2.224 122.490 120.200 0.110 0.000 2.086 61 E HA -0.176 4.177 4.350 0.005 0.000 0.205 61 E C 2.213 178.797 176.600 -0.027 0.000 1.027 61 E CA 2.438 58.867 56.400 0.048 0.000 0.830 61 E CB -0.507 29.226 29.700 0.054 0.000 0.751 61 E HN 0.753 nan 8.360 nan 0.000 0.456 62 S N -0.865 114.808 115.700 -0.045 0.000 2.493 62 S HA -0.145 4.328 4.470 0.005 0.000 0.243 62 S C 1.802 176.268 174.600 -0.224 0.000 0.991 62 S CA 1.260 59.399 58.200 -0.101 0.000 0.957 62 S CB -0.266 62.889 63.200 -0.075 0.000 0.756 62 S HN 0.316 nan 8.310 nan 0.000 0.521 63 V N -3.009 116.722 119.914 -0.305 0.000 3.556 63 V HA 0.432 4.555 4.120 0.005 0.000 0.287 63 V C 0.283 176.130 176.094 -0.413 0.000 1.422 63 V CA -0.679 61.266 62.300 -0.591 0.000 1.038 63 V CB -0.570 30.594 31.823 -1.098 0.000 0.850 63 V HN 0.178 nan 8.190 nan 0.000 0.437 64 K N 1.717 121.972 120.400 -0.242 0.000 2.484 64 K HA 0.373 4.696 4.320 0.005 0.000 0.280 64 K C 1.347 177.803 176.600 -0.240 0.000 1.013 64 K CA 1.165 57.299 56.287 -0.254 0.000 1.029 64 K CB 0.386 32.830 32.500 -0.094 0.000 0.902 64 K HN 0.728 nan 8.250 nan 0.000 0.481 65 G N 2.921 111.544 108.800 -0.296 0.000 2.253 65 G HA2 -0.328 3.636 3.960 0.005 0.000 0.251 65 G HA3 -0.328 3.636 3.960 0.005 0.000 0.251 65 G C 0.943 175.765 174.900 -0.130 0.000 0.998 65 G CA 0.359 45.351 45.100 -0.180 0.000 0.621 65 G HN 0.675 nan 8.290 nan 0.000 0.524 66 R N -1.239 119.183 120.500 -0.130 0.000 2.191 66 R HA 0.379 4.722 4.340 0.005 0.000 0.196 66 R C 0.338 176.777 176.300 0.231 0.000 0.991 66 R CA 0.332 56.441 56.100 0.016 0.000 1.075 66 R CB 0.271 30.569 30.300 -0.004 0.000 1.040 66 R HN 0.266 nan 8.270 nan 0.000 0.526 67 F N 0.864 120.700 119.950 -0.190 0.000 2.432 67 F HA 0.411 4.941 4.527 0.005 0.000 0.329 67 F C 0.220 175.923 175.800 -0.163 0.000 1.076 67 F CA -1.136 56.780 58.000 -0.140 0.000 1.018 67 F CB 1.872 40.839 39.000 -0.054 0.000 1.201 67 F HN -0.300 nan 8.300 nan 0.000 0.489 68 T N 3.915 118.564 114.554 0.158 0.000 2.890 68 T HA 0.434 4.787 4.350 0.005 0.000 0.295 68 T C -0.532 174.321 174.700 0.254 0.000 0.993 68 T CA -0.372 61.853 62.100 0.207 0.000 0.979 68 T CB 1.269 70.187 68.868 0.083 0.000 0.967 68 T HN 0.477 nan 8.240 nan 0.000 0.441 69 I N 3.806 124.609 120.570 0.389 0.000 2.440 69 I HA 0.654 4.828 4.170 0.005 0.000 0.294 69 I C 0.093 176.341 176.117 0.218 0.000 0.995 69 I CA 0.091 61.547 61.300 0.259 0.000 1.306 69 I CB 0.740 38.861 38.000 0.202 0.000 1.407 69 I HN 0.792 nan 8.210 nan 0.000 0.501 70 S N 7.098 122.944 115.700 0.243 0.000 2.685 70 S HA 0.773 5.246 4.470 0.005 0.000 0.282 70 S C -0.915 173.840 174.600 0.258 0.000 1.159 70 S CA -1.008 57.312 58.200 0.200 0.000 0.833 70 S CB 2.200 65.504 63.200 0.173 0.000 1.151 70 S HN 0.878 nan 8.310 nan 0.000 0.485 71 R N -0.126 120.482 120.500 0.181 0.000 2.707 71 R HA 0.641 4.984 4.340 0.005 0.000 0.272 71 R C -2.343 174.062 176.300 0.175 0.000 1.011 71 R CA -0.669 55.554 56.100 0.206 0.000 0.893 71 R CB 1.591 32.000 30.300 0.181 0.000 1.233 71 R HN 0.596 nan 8.270 nan 0.000 0.464 72 D N 1.245 121.778 120.400 0.221 0.000 2.420 72 D HA 0.163 4.807 4.640 0.005 0.000 0.255 72 D C -0.343 176.033 176.300 0.126 0.000 1.185 72 D CA -0.359 53.739 54.000 0.163 0.000 0.904 72 D CB 1.438 42.370 40.800 0.220 0.000 1.102 72 D HN 0.505 nan 8.370 nan 0.000 0.534 73 D N 0.866 121.371 120.400 0.175 0.000 2.221 73 D HA -0.166 4.477 4.640 0.005 0.000 0.204 73 D C 1.949 178.293 176.300 0.074 0.000 0.982 73 D CA 1.046 55.180 54.000 0.224 0.000 0.857 73 D CB 0.189 41.142 40.800 0.255 0.000 0.934 73 D HN 0.478 nan 8.370 nan 0.000 0.475 74 S N -0.129 115.597 115.700 0.043 0.000 2.453 74 S HA -0.052 4.421 4.470 0.005 0.000 0.231 74 S C 1.459 176.031 174.600 -0.047 0.000 1.005 74 S CA 0.570 58.773 58.200 0.004 0.000 0.949 74 S CB -0.018 63.191 63.200 0.015 0.000 0.774 74 S HN 0.159 nan 8.310 nan 0.000 0.510 75 K N 0.953 121.310 120.400 -0.073 0.000 2.373 75 K HA 0.329 4.652 4.320 0.005 0.000 0.202 75 K C -0.149 176.263 176.600 -0.313 0.000 1.025 75 K CA 0.183 56.394 56.287 -0.126 0.000 1.115 75 K CB 0.425 32.900 32.500 -0.041 0.000 0.858 75 K HN 0.234 nan 8.250 nan 0.000 0.525 76 S N 1.306 116.714 115.700 -0.486 0.000 3.491 76 S HA -0.146 4.328 4.470 0.005 0.000 0.371 76 S C -0.429 173.372 174.600 -1.332 0.000 0.980 76 S CA 0.598 58.060 58.200 -1.230 0.000 1.204 76 S CB -1.208 61.474 63.200 -0.864 0.000 0.915 76 S HN 0.347 nan 8.310 nan 0.000 0.482 77 S N -0.337 114.889 115.700 -0.791 0.000 2.595 77 S HA 0.815 5.288 4.470 0.005 0.000 0.281 77 S C -0.047 174.398 174.600 -0.260 0.000 1.117 77 S CA -0.509 57.400 58.200 -0.486 0.000 0.873 77 S CB 2.303 65.223 63.200 -0.467 0.000 1.108 77 S HN 0.781 nan 8.310 nan 0.000 0.477 78 V N -0.076 119.646 119.914 -0.319 0.000 2.962 78 V HA 0.806 4.929 4.120 0.005 0.000 0.313 78 V C -1.953 173.980 176.094 -0.268 0.000 1.099 78 V CA -0.825 61.393 62.300 -0.137 0.000 0.971 78 V CB 1.042 32.920 31.823 0.092 0.000 1.028 78 V HN 0.868 nan 8.190 nan 0.000 0.430 79 Y N 2.440 122.936 120.300 0.327 0.000 2.536 79 Y HA 0.837 5.390 4.550 0.005 0.000 0.347 79 Y C -0.594 175.413 175.900 0.177 0.000 1.000 79 Y CA -1.118 57.138 58.100 0.260 0.000 1.051 79 Y CB 2.285 40.800 38.460 0.092 0.000 1.259 79 Y HN 0.702 nan 8.280 nan 0.000 0.468 80 L N 2.744 123.953 121.223 -0.024 0.000 2.415 80 L HA 0.492 4.835 4.340 0.005 0.000 0.268 80 L C -0.943 175.691 176.870 -0.394 0.000 0.984 80 L CA -0.576 54.025 54.840 -0.398 0.000 0.853 80 L CB 1.292 42.629 42.059 -1.204 0.000 1.215 80 L HN 0.690 nan 8.230 nan 0.000 0.419 81 Q N 4.262 123.920 119.800 -0.237 0.000 2.235 81 Q HA 0.828 5.171 4.340 0.005 0.000 0.250 81 Q C -1.801 173.977 176.000 -0.371 0.000 0.909 81 Q CA 0.080 55.736 55.803 -0.246 0.000 0.910 81 Q CB 1.282 29.948 28.738 -0.120 0.000 1.223 81 Q HN 0.716 nan 8.270 nan 0.000 0.432 82 L N 3.143 124.407 121.223 0.068 0.000 2.666 82 L HA 0.520 4.863 4.340 0.005 0.000 0.259 82 L C -0.902 176.011 176.870 0.073 0.000 0.919 82 L CA -0.526 54.370 54.840 0.093 0.000 0.927 82 L CB 2.225 44.308 42.059 0.040 0.000 1.423 82 L HN 0.683 nan 8.230 nan 0.000 0.426 83 R N 0.819 121.372 120.500 0.089 0.000 2.902 83 R HA 0.719 5.062 4.340 0.005 0.000 0.258 83 R C 0.775 177.122 176.300 0.079 0.000 1.071 83 R CA -0.253 55.886 56.100 0.065 0.000 1.024 83 R CB 1.348 31.677 30.300 0.048 0.000 1.184 83 R HN 0.707 nan 8.270 nan 0.000 0.492 84 A N 1.067 123.926 122.820 0.066 0.000 1.972 84 A HA -0.209 4.114 4.320 0.005 0.000 0.219 84 A C 1.694 179.329 177.584 0.086 0.000 1.169 84 A CA 1.900 53.982 52.037 0.075 0.000 0.635 84 A CB -0.692 18.343 19.000 0.059 0.000 0.810 84 A HN 0.891 nan 8.150 nan 0.000 0.446 85 E N -0.466 119.779 120.200 0.075 0.000 2.472 85 E HA -0.146 4.207 4.350 0.005 0.000 0.200 85 E C 0.155 176.822 176.600 0.112 0.000 1.046 85 E CA 1.038 57.483 56.400 0.076 0.000 0.871 85 E CB -0.205 29.524 29.700 0.048 0.000 0.806 85 E HN 0.498 nan 8.360 nan 0.000 0.533 86 D N 1.029 121.523 120.400 0.156 0.000 2.339 86 D HA 0.015 4.659 4.640 0.005 0.000 0.217 86 D C -0.052 176.435 176.300 0.312 0.000 1.050 86 D CA 0.294 54.459 54.000 0.275 0.000 0.856 86 D CB 0.340 41.345 40.800 0.341 0.000 0.922 86 D HN 0.042 nan 8.370 nan 0.000 0.518 87 T N 0.743 115.420 114.554 0.205 0.000 2.916 87 T HA 0.472 4.825 4.350 0.005 0.000 0.303 87 T C 0.621 175.442 174.700 0.202 0.000 1.025 87 T CA 0.259 62.475 62.100 0.194 0.000 1.142 87 T CB 1.306 70.258 68.868 0.141 0.000 0.947 87 T HN 0.278 nan 8.240 nan 0.000 0.544 88 G N 1.952 110.889 108.800 0.229 0.000 2.341 88 G HA2 0.305 4.268 3.960 0.005 0.000 0.293 88 G HA3 0.305 4.268 3.960 0.005 0.000 0.293 88 G C -1.772 173.213 174.900 0.141 0.000 1.298 88 G CA -1.031 44.145 45.100 0.126 0.000 0.868 88 G HN 0.602 nan 8.290 nan 0.000 0.540 89 I N 0.762 121.324 120.570 -0.014 0.000 2.342 89 I HA 0.363 4.536 4.170 0.005 0.000 0.291 89 I C -0.750 175.200 176.117 -0.279 0.000 1.010 89 I CA -0.498 60.732 61.300 -0.117 0.000 1.308 89 I CB 0.759 38.595 38.000 -0.273 0.000 1.400 89 I HN 0.350 nan 8.210 nan 0.000 0.488 90 Y N 6.213 126.369 120.300 -0.241 0.000 2.331 90 Y HA 0.425 4.978 4.550 0.005 0.000 0.338 90 Y C -0.419 175.477 175.900 -0.007 0.000 0.992 90 Y CA -0.513 57.560 58.100 -0.045 0.000 1.121 90 Y CB 1.128 39.609 38.460 0.034 0.000 1.184 90 Y HN 0.312 nan 8.280 nan 0.000 0.469 91 Y N 1.808 122.372 120.300 0.441 0.000 2.393 91 Y HA 0.520 5.073 4.550 0.005 0.000 0.341 91 Y C 0.124 176.022 175.900 -0.003 0.000 0.988 91 Y CA -1.594 56.677 58.100 0.284 0.000 1.078 91 Y CB 1.150 39.820 38.460 0.349 0.000 1.203 91 Y HN 0.680 nan 8.280 nan 0.000 0.453 92 c N 0.466 118.934 118.600 -0.220 0.000 2.365 92 c HA 0.900 5.473 4.570 0.005 0.000 0.351 92 c C 0.200 173.959 174.090 -0.553 0.000 1.240 92 c CA -0.555 55.272 56.329 -0.837 0.000 2.062 92 c CB 0.825 42.574 42.510 -1.269 0.000 2.387 92 c HN 0.921 nan 8.230 nan 0.000 0.537 93 T N 1.472 115.582 114.554 -0.739 0.000 2.933 93 T HA 0.710 5.063 4.350 0.005 0.000 0.305 93 T C -0.384 173.951 174.700 -0.608 0.000 1.092 93 T CA -0.079 61.500 62.100 -0.869 0.000 1.008 93 T CB 1.446 69.240 68.868 -1.791 0.000 1.102 93 T HN 1.374 nan 8.240 nan 0.000 0.469 94 S N 2.324 117.789 115.700 -0.390 0.000 2.549 94 S HA 0.747 5.221 4.470 0.005 0.000 0.297 94 S C -0.668 173.825 174.600 -0.179 0.000 1.115 94 S CA -0.687 57.390 58.200 -0.204 0.000 1.059 94 S CB 1.562 64.704 63.200 -0.098 0.000 1.046 94 S HN 0.563 nan 8.310 nan 0.000 0.506 95 V N 3.134 123.015 119.914 -0.056 0.000 2.250 95 V HA 0.378 4.501 4.120 0.005 0.000 0.268 95 V C -2.548 173.483 176.094 -0.105 0.000 1.043 95 V CA -1.867 60.403 62.300 -0.049 0.000 0.814 95 V CB 0.309 32.153 31.823 0.035 0.000 1.072 95 V HN 0.735 nan 8.190 nan 0.000 0.451 96 P HA 0.098 nan 4.420 nan 0.000 0.269 96 P C 0.600 177.803 177.300 -0.161 0.000 1.209 96 P CA -0.025 63.048 63.100 -0.046 0.000 0.776 96 P CB 0.662 32.364 31.700 0.003 0.000 0.876 97 Q N 1.299 120.998 119.800 -0.168 0.000 2.472 97 Q HA 0.064 4.408 4.340 0.005 0.000 0.208 97 Q C 0.869 176.764 176.000 -0.174 0.000 0.958 97 Q CA 0.589 56.232 55.803 -0.267 0.000 0.932 97 Q CB -0.221 28.364 28.738 -0.254 0.000 1.007 97 Q HN 0.542 nan 8.270 nan 0.000 0.508 98 L N 1.476 122.637 121.223 -0.104 0.000 2.821 98 L HA 0.123 4.466 4.340 0.005 0.000 0.239 98 L C 0.182 176.991 176.870 -0.103 0.000 1.391 98 L CA -0.472 54.321 54.840 -0.078 0.000 1.231 98 L CB -0.969 41.070 42.059 -0.033 0.000 1.598 98 L HN 0.173 nan 8.230 nan 0.000 0.428 99 G N 0.304 109.015 108.800 -0.148 0.000 2.704 99 G HA2 -0.311 3.652 3.960 0.005 0.000 0.338 99 G HA3 -0.311 3.652 3.960 0.005 0.000 0.338 99 G C -0.117 174.696 174.900 -0.144 0.000 0.073 99 G CA -0.518 44.485 45.100 -0.162 0.000 1.219 99 G HN 0.276 nan 8.290 nan 0.000 0.578 100 F N 2.341 122.236 119.950 -0.091 0.000 2.574 100 F HA 0.268 4.798 4.527 0.005 0.000 0.332 100 F C 1.725 177.476 175.800 -0.081 0.000 1.289 100 F CA -0.633 57.287 58.000 -0.134 0.000 1.029 100 F CB -0.559 38.406 39.000 -0.058 0.000 1.346 100 F HN 0.642 nan 8.300 nan 0.000 0.647 101 A N 2.913 125.640 122.820 -0.155 0.000 1.897 101 A HA -0.060 4.263 4.320 0.005 0.000 0.215 101 A C 0.031 177.326 177.584 -0.482 0.000 1.181 101 A CA 1.159 52.909 52.037 -0.479 0.000 0.620 101 A CB -0.324 18.071 19.000 -1.008 0.000 0.821 101 A HN 0.435 nan 8.150 nan 0.000 0.443 102 Y N -2.990 117.268 120.300 -0.070 0.000 2.425 102 Y HA 0.553 5.106 4.550 0.005 0.000 0.344 102 Y C -0.967 174.888 175.900 -0.076 0.000 0.969 102 Y CA -1.548 56.527 58.100 -0.042 0.000 1.052 102 Y CB 0.927 39.220 38.460 -0.280 0.000 1.215 102 Y HN 0.264 nan 8.280 nan 0.000 0.451 103 W N 0.710 122.029 121.300 0.032 0.000 2.844 103 W HA 0.724 5.388 4.660 0.006 0.000 0.340 103 W C 0.379 176.909 176.519 0.018 0.000 1.093 103 W CA -1.253 56.076 57.345 -0.027 0.000 1.212 103 W CB 1.687 31.084 29.460 -0.105 0.000 1.422 103 W HN 0.737 nan 8.180 nan 0.000 0.515 104 G N 1.047 109.998 108.800 0.252 0.000 2.563 104 G HA2 0.278 4.241 3.960 0.005 0.000 0.283 104 G HA3 0.278 4.241 3.960 0.005 0.000 0.283 104 G C 0.478 175.565 174.900 0.312 0.000 1.309 104 G CA -0.372 44.858 45.100 0.217 0.000 1.022 104 G HN 0.462 nan 8.290 nan 0.000 0.501 105 Q N -0.542 119.411 119.800 0.254 0.000 2.425 105 Q HA 0.249 4.592 4.340 0.005 0.000 0.204 105 Q C 0.962 177.175 176.000 0.356 0.000 0.933 105 Q CA 0.654 56.615 55.803 0.262 0.000 0.939 105 Q CB -0.324 28.507 28.738 0.155 0.000 1.044 105 Q HN 1.708 nan 8.270 nan 0.000 0.513 106 G N 0.615 109.631 108.800 0.359 0.000 2.721 106 G HA2 -0.143 3.821 3.960 0.005 0.000 0.686 106 G HA3 -0.143 3.821 3.960 0.005 0.000 0.686 106 G C -1.041 173.899 174.900 0.066 0.000 1.236 106 G CA -0.153 45.027 45.100 0.133 0.000 0.786 106 G HN 0.346 nan 8.290 nan 0.000 0.616 107 T N 0.734 115.314 114.554 0.043 0.000 2.848 107 T HA 0.576 4.930 4.350 0.005 0.000 0.285 107 T C -0.215 174.502 174.700 0.029 0.000 0.995 107 T CA -0.456 61.671 62.100 0.044 0.000 0.970 107 T CB 1.193 70.099 68.868 0.063 0.000 0.976 107 T HN 1.578 nan 8.240 nan 0.000 0.441 108 L N 6.623 127.848 121.223 0.004 0.000 2.313 108 L HA 0.646 4.989 4.340 0.005 0.000 0.282 108 L C -0.855 176.013 176.870 -0.003 0.000 1.092 108 L CA 0.020 54.869 54.840 0.015 0.000 0.831 108 L CB 0.755 42.806 42.059 -0.012 0.000 1.159 108 L HN 0.467 nan 8.230 nan 0.000 0.442 109 V N 4.640 124.580 119.914 0.043 0.000 2.370 109 V HA 0.451 4.574 4.120 0.005 0.000 0.283 109 V C 0.054 176.167 176.094 0.032 0.000 1.023 109 V CA -0.427 61.854 62.300 -0.032 0.000 0.857 109 V CB 1.523 33.244 31.823 -0.170 0.000 0.985 109 V HN 0.850 nan 8.190 nan 0.000 0.443 110 T N 4.667 119.222 114.554 0.002 0.000 2.809 110 T HA 0.396 4.749 4.350 0.005 0.000 0.296 110 T C -0.231 174.511 174.700 0.070 0.000 1.015 110 T CA -0.322 61.806 62.100 0.046 0.000 0.954 110 T CB 1.263 70.125 68.868 -0.010 0.000 0.950 110 T HN 0.319 nan 8.240 nan 0.000 0.450 111 V N 3.754 123.726 119.914 0.096 0.000 2.389 111 V HA 0.683 4.806 4.120 0.005 0.000 0.264 111 V C 0.332 176.501 176.094 0.125 0.000 1.049 111 V CA -0.188 62.165 62.300 0.089 0.000 0.932 111 V CB 0.697 32.569 31.823 0.081 0.000 1.011 111 V HN 0.923 nan 8.190 nan 0.000 0.475 112 S N 3.590 119.373 115.700 0.139 0.000 2.558 112 S HA 0.620 5.093 4.470 0.005 0.000 0.277 112 S C 0.325 175.001 174.600 0.126 0.000 1.143 112 S CA 0.184 58.479 58.200 0.159 0.000 0.865 112 S CB 1.848 65.237 63.200 0.316 0.000 1.102 112 S HN 0.936 nan 8.310 nan 0.000 0.454 113 A N 2.196 125.053 122.820 0.063 0.000 2.251 113 A HA 0.702 5.026 4.320 0.005 0.000 0.209 113 A C 1.139 178.734 177.584 0.018 0.000 1.187 113 A CA 0.645 52.704 52.037 0.037 0.000 0.823 113 A CB -0.794 18.212 19.000 0.009 0.000 0.846 113 A HN 1.411 nan 8.150 nan 0.000 0.486 114 A N 0.644 123.457 122.820 -0.013 0.000 2.448 114 A HA 0.489 4.812 4.320 0.005 0.000 0.239 114 A C 0.896 178.503 177.584 0.037 0.000 1.080 114 A CA 0.431 52.379 52.037 -0.149 0.000 0.779 114 A CB -0.058 18.541 19.000 -0.668 0.000 1.026 114 A HN 1.055 nan 8.150 nan 0.000 0.499 115 S N 0.243 115.950 115.700 0.013 0.000 2.654 115 S HA 0.544 5.017 4.470 0.005 0.000 0.283 115 S C 0.086 174.864 174.600 0.297 0.000 1.180 115 S CA -0.329 57.952 58.200 0.134 0.000 1.021 115 S CB 0.877 64.120 63.200 0.070 0.000 1.018 115 S HN 0.710 nan 8.310 nan 0.000 0.532 116 T N 3.105 117.821 114.554 0.272 0.000 2.870 116 T HA 0.429 4.782 4.350 0.005 0.000 0.300 116 T C -0.365 174.498 174.700 0.271 0.000 0.989 116 T CA 0.109 62.393 62.100 0.305 0.000 1.139 116 T CB 0.229 69.203 68.868 0.177 0.000 0.920 116 T HN 0.753 nan 8.240 nan 0.000 0.537 117 T N 6.354 121.117 114.554 0.347 0.000 2.921 117 T HA 0.465 4.818 4.350 0.005 0.000 0.297 117 T C -2.641 172.202 174.700 0.239 0.000 1.013 117 T CA -1.283 60.963 62.100 0.243 0.000 0.990 117 T CB 2.073 71.056 68.868 0.192 0.000 1.023 117 T HN 0.311 nan 8.240 nan 0.000 0.447 118 P HA 0.347 nan 4.420 nan 0.000 0.274 118 P C -2.723 174.584 177.300 0.011 0.000 1.237 118 P CA -1.655 61.505 63.100 0.100 0.000 0.793 118 P CB 0.050 31.809 31.700 0.099 0.000 0.977 119 P HA 0.186 nan 4.420 nan 0.000 0.278 119 P C -0.555 176.685 177.300 -0.100 0.000 1.258 119 P CA -0.305 62.761 63.100 -0.056 0.000 0.811 119 P CB 0.774 32.350 31.700 -0.206 0.000 1.063 120 S N -0.062 115.554 115.700 -0.140 0.000 2.475 120 S HA 0.426 4.899 4.470 0.005 0.000 0.298 120 S C -0.295 173.993 174.600 -0.520 0.000 1.119 120 S CA -0.582 57.417 58.200 -0.336 0.000 1.085 120 S CB 0.800 63.795 63.200 -0.341 0.000 1.028 120 S HN 0.187 nan 8.310 nan 0.000 0.489 121 V N 4.500 124.081 119.914 -0.555 0.000 2.384 121 V HA 0.459 4.582 4.120 0.005 0.000 0.287 121 V C -1.465 174.351 176.094 -0.463 0.000 1.020 121 V CA -0.640 61.406 62.300 -0.423 0.000 0.850 121 V CB 0.610 32.288 31.823 -0.242 0.000 0.987 121 V HN 0.787 nan 8.190 nan 0.000 0.436 122 Y N 6.094 126.399 120.300 0.009 0.000 2.376 122 Y HA 0.558 5.111 4.550 0.005 0.000 0.340 122 Y C -2.249 173.670 175.900 0.033 0.000 0.965 122 Y CA -3.206 54.908 58.100 0.023 0.000 1.078 122 Y CB 2.077 40.555 38.460 0.031 0.000 1.193 122 Y HN 0.417 nan 8.280 nan 0.000 0.452 123 P HA 0.272 nan 4.420 nan 0.000 0.278 123 P C -0.981 176.407 177.300 0.146 0.000 1.238 123 P CA -0.213 62.978 63.100 0.153 0.000 0.794 123 P CB 1.611 33.396 31.700 0.142 0.000 0.955 124 L N 2.057 123.356 121.223 0.126 0.000 2.353 124 L HA 0.621 4.964 4.340 0.005 0.000 0.270 124 L C 0.297 177.176 176.870 0.015 0.000 1.003 124 L CA -0.717 54.171 54.840 0.079 0.000 0.862 124 L CB 1.458 43.566 42.059 0.082 0.000 1.221 124 L HN 0.363 nan 8.230 nan 0.000 0.430 125 A N 4.547 127.384 122.820 0.027 0.000 2.337 125 A HA 0.906 5.229 4.320 0.005 0.000 0.329 125 A C -2.511 175.091 177.584 0.030 0.000 1.146 125 A CA -1.638 50.395 52.037 -0.007 0.000 0.800 125 A CB 0.846 19.942 19.000 0.160 0.000 1.220 125 A HN 0.398 nan 8.150 nan 0.000 0.472 126 P HA 0.148 nan 4.420 nan 0.000 0.268 126 P C 1.027 178.390 177.300 0.106 0.000 1.208 126 P CA 0.548 63.684 63.100 0.059 0.000 0.777 126 P CB 0.716 32.467 31.700 0.086 0.000 0.875 127 G N 0.321 109.165 108.800 0.073 0.000 2.459 127 G HA2 0.006 3.969 3.960 0.005 0.000 0.213 127 G HA3 0.006 3.969 3.960 0.005 0.000 0.213 127 G C 0.449 175.390 174.900 0.069 0.000 1.155 127 G CA 0.425 45.566 45.100 0.067 0.000 0.811 127 G HN 0.631 nan 8.290 nan 0.000 0.534 128 S N -0.523 115.217 115.700 0.066 0.000 2.767 128 S HA 0.663 5.136 4.470 0.005 0.000 0.300 128 S C 0.475 175.120 174.600 0.075 0.000 1.123 128 S CA -0.154 58.081 58.200 0.059 0.000 0.992 128 S CB 1.311 64.537 63.200 0.043 0.000 1.138 128 S HN 0.458 nan 8.310 nan 0.000 0.550 129 G N -0.575 108.259 108.800 0.057 0.000 2.441 129 G HA2 0.452 4.415 3.960 0.005 0.000 0.243 129 G HA3 0.452 4.415 3.960 0.005 0.000 0.243 129 G C 0.319 175.261 174.900 0.070 0.000 1.281 129 G CA -0.380 44.755 45.100 0.059 0.000 0.854 129 G HN 1.036 nan 8.290 nan 0.000 0.560 130 G N 0.080 108.935 108.800 0.091 0.000 2.448 130 G HA2 0.713 4.676 3.960 0.005 0.000 0.309 130 G HA3 0.713 4.676 3.960 0.005 0.000 0.309 130 G C 0.162 175.100 174.900 0.063 0.000 1.027 130 G CA 0.789 45.946 45.100 0.095 0.000 1.104 130 G HN 1.694 nan 8.290 nan 0.000 0.428 136 S N -0.160 115.554 115.700 0.023 0.000 2.382 136 S HA 0.165 4.638 4.470 0.005 0.000 0.228 136 S C 1.132 175.746 174.600 0.023 0.000 1.027 136 S CA 1.196 59.408 58.200 0.021 0.000 0.991 136 S CB -0.310 62.899 63.200 0.014 0.000 0.823 136 S HN 0.211 nan 8.310 nan 0.000 0.469 137 M N 1.133 120.744 119.600 0.019 0.000 2.724 137 M HA 0.569 5.052 4.480 0.005 0.000 0.310 137 M C -0.945 175.365 176.300 0.017 0.000 1.217 137 M CA -0.706 54.601 55.300 0.012 0.000 0.894 137 M CB 1.677 34.273 32.600 -0.006 0.000 1.719 137 M HN -0.119 nan 8.290 nan 0.000 0.479 138 V N 0.372 120.289 119.914 0.004 0.000 2.760 138 V HA 0.558 4.681 4.120 0.005 0.000 0.309 138 V C -0.410 175.623 176.094 -0.103 0.000 1.077 138 V CA -0.668 61.627 62.300 -0.010 0.000 0.910 138 V CB 2.259 34.127 31.823 0.074 0.000 1.008 138 V HN 0.901 nan 8.190 nan 0.000 0.424 139 T N 5.847 120.329 114.554 -0.120 0.000 2.779 139 T HA 0.727 5.080 4.350 0.005 0.000 0.280 139 T C -0.373 174.185 174.700 -0.237 0.000 0.987 139 T CA -0.227 61.775 62.100 -0.163 0.000 0.966 139 T CB 0.713 69.535 68.868 -0.076 0.000 0.933 139 T HN 0.381 nan 8.240 nan 0.000 0.442 140 L N 1.775 122.793 121.223 -0.341 0.000 2.286 140 L HA 0.982 5.325 4.340 0.005 0.000 0.265 140 L C 0.644 177.402 176.870 -0.185 0.000 1.012 140 L CA -1.091 53.534 54.840 -0.359 0.000 0.818 140 L CB 1.971 43.685 42.059 -0.576 0.000 1.337 140 L HN 0.774 nan 8.230 nan 0.000 0.438 141 G N -1.021 107.794 108.800 0.026 0.000 2.682 141 G HA2 0.528 4.491 3.960 0.005 0.000 0.290 141 G HA3 0.528 4.491 3.960 0.005 0.000 0.290 141 G C -2.317 172.823 174.900 0.399 0.000 1.425 141 G CA -0.361 44.890 45.100 0.252 0.000 0.807 141 G HN 0.619 nan 8.290 nan 0.000 0.482 142 c N 0.360 119.189 118.600 0.381 0.000 2.481 142 c HA 0.723 5.296 4.570 0.005 0.000 0.324 142 c C -1.007 173.180 174.090 0.161 0.000 1.170 142 c CA -0.702 55.746 56.329 0.198 0.000 1.361 142 c CB 0.360 42.875 42.510 0.009 0.000 1.977 142 c HN 0.806 nan 8.230 nan 0.000 0.459 143 L N 7.101 128.411 121.223 0.146 0.000 2.280 143 L HA 0.686 5.029 4.340 0.005 0.000 0.287 143 L C -0.640 176.292 176.870 0.103 0.000 1.023 143 L CA 0.113 55.050 54.840 0.161 0.000 0.819 143 L CB 1.423 43.618 42.059 0.226 0.000 1.212 143 L HN 0.512 nan 8.230 nan 0.000 0.420 144 V N 5.823 125.791 119.914 0.091 0.000 2.294 144 V HA 0.452 4.575 4.120 0.005 0.000 0.272 144 V C 0.046 176.253 176.094 0.190 0.000 1.027 144 V CA -0.606 61.717 62.300 0.038 0.000 0.823 144 V CB 0.697 32.498 31.823 -0.036 0.000 1.030 144 V HN 0.749 nan 8.190 nan 0.000 0.457 145 K N 3.066 123.552 120.400 0.144 0.000 2.316 145 K HA 0.658 4.981 4.320 0.005 0.000 0.251 145 K C 0.698 177.405 176.600 0.179 0.000 0.934 145 K CA 0.114 56.520 56.287 0.199 0.000 0.802 145 K CB 1.825 34.455 32.500 0.216 0.000 1.171 145 K HN 0.831 nan 8.250 nan 0.000 0.426 146 G N 2.650 111.536 108.800 0.143 0.000 2.149 146 G HA2 -0.263 3.701 3.960 0.005 0.000 0.235 146 G HA3 -0.263 3.701 3.960 0.005 0.000 0.235 146 G C -0.747 174.232 174.900 0.132 0.000 1.018 146 G CA 0.829 45.986 45.100 0.096 0.000 0.728 146 G HN 0.656 nan 8.290 nan 0.000 0.508 147 Y N -1.886 118.446 120.300 0.054 0.000 2.567 147 Y HA 0.889 5.442 4.550 0.005 0.000 0.333 147 Y C -0.522 175.548 175.900 0.284 0.000 1.106 147 Y CA -3.202 54.899 58.100 0.001 0.000 1.157 147 Y CB 1.468 39.719 38.460 -0.349 0.000 1.277 147 Y HN 0.452 nan 8.280 nan 0.000 0.490 148 F N 3.191 123.281 119.950 0.233 0.000 2.654 148 F HA 0.592 5.122 4.527 0.005 0.000 0.314 148 F C -3.047 173.016 175.800 0.438 0.000 1.116 148 F CA -2.031 56.161 58.000 0.320 0.000 1.017 148 F CB 2.296 41.390 39.000 0.158 0.000 1.285 148 F HN 0.481 nan 8.300 nan 0.000 0.448 149 P HA 0.271 nan 4.420 nan 0.000 0.310 149 P C -0.999 176.257 177.300 -0.073 0.000 1.309 149 P CA -0.287 62.362 63.100 -0.752 0.000 0.769 149 P CB 1.412 32.630 31.700 -0.804 0.000 1.327 150 E N 0.137 120.149 120.200 -0.314 0.000 2.371 150 E HA 0.274 4.627 4.350 0.005 0.000 0.257 150 E C -1.759 174.782 176.600 -0.098 0.000 1.134 150 E CA -1.118 55.150 56.400 -0.220 0.000 0.919 150 E CB 0.034 29.457 29.700 -0.461 0.000 1.025 150 E HN 0.431 nan 8.360 nan 0.000 0.438 151 P HA 0.325 nan 4.420 nan 0.000 0.292 151 P C -0.899 176.410 177.300 0.015 0.000 1.304 151 P CA -0.547 62.538 63.100 -0.024 0.000 0.848 151 P CB 1.308 32.985 31.700 -0.038 0.000 1.260 152 V N -3.673 116.200 119.914 -0.068 0.000 2.962 152 V HA 0.834 4.957 4.120 0.005 0.000 0.313 152 V C -0.311 175.717 176.094 -0.110 0.000 1.099 152 V CA -0.806 61.402 62.300 -0.153 0.000 0.971 152 V CB 1.229 32.776 31.823 -0.459 0.000 1.028 152 V HN 0.784 nan 8.190 nan 0.000 0.430 153 T N 0.042 114.533 114.554 -0.105 0.000 2.829 153 T HA 0.864 5.217 4.350 0.005 0.000 0.280 153 T C -0.505 174.129 174.700 -0.110 0.000 0.999 153 T CA -0.577 61.475 62.100 -0.079 0.000 0.983 153 T CB 1.502 70.335 68.868 -0.060 0.000 0.968 153 T HN 0.853 nan 8.240 nan 0.000 0.446 163 S N -0.424 115.300 115.700 0.041 0.000 3.473 163 S HA -0.162 4.311 4.470 0.005 0.000 0.339 163 S C 1.309 175.928 174.600 0.031 0.000 1.148 163 S CA 1.847 60.057 58.200 0.017 0.000 0.969 163 S CB -1.345 61.862 63.200 0.012 0.000 0.936 163 S HN 1.096 nan 8.310 nan 0.000 0.530 164 G N -0.625 108.210 108.800 0.058 0.000 2.238 164 G HA2 -0.064 3.899 3.960 0.005 0.000 0.217 164 G HA3 -0.064 3.899 3.960 0.005 0.000 0.217 164 G C 0.879 175.814 174.900 0.058 0.000 0.996 164 G CA 0.835 45.968 45.100 0.055 0.000 0.632 164 G HN 1.588 nan 8.290 nan 0.000 0.503 165 A N -0.198 122.660 122.820 0.063 0.000 1.972 165 A HA 0.482 4.805 4.320 0.005 0.000 0.219 165 A C 1.241 178.856 177.584 0.052 0.000 1.169 165 A CA 1.272 53.340 52.037 0.052 0.000 0.635 165 A CB -0.110 18.922 19.000 0.053 0.000 0.810 165 A HN 0.794 nan 8.150 nan 0.000 0.446 166 L N 0.657 121.929 121.223 0.081 0.000 2.276 166 L HA 0.328 4.671 4.340 0.005 0.000 0.286 166 L C 0.787 177.685 176.870 0.047 0.000 1.024 166 L CA 0.078 54.946 54.840 0.047 0.000 0.826 166 L CB 1.715 43.800 42.059 0.043 0.000 1.211 166 L HN 0.385 nan 8.230 nan 0.000 0.422 167 S N -1.877 113.820 115.700 -0.005 0.000 2.692 167 S HA -0.060 4.413 4.470 0.005 0.000 0.269 167 S C 1.527 176.083 174.600 -0.073 0.000 1.080 167 S CA 0.304 58.495 58.200 -0.015 0.000 1.058 167 S CB 0.232 63.438 63.200 0.010 0.000 0.982 167 S HN 0.540 nan 8.310 nan 0.000 0.534 168 S N 1.746 117.399 115.700 -0.079 0.000 2.423 168 S HA 0.307 4.780 4.470 0.005 0.000 0.231 168 S C 1.155 175.656 174.600 -0.165 0.000 1.014 168 S CA 0.569 58.709 58.200 -0.099 0.000 0.965 168 S CB -0.795 62.364 63.200 -0.068 0.000 0.785 168 S HN 0.795 nan 8.310 nan 0.000 0.495 172 H N 1.683 120.661 119.070 -0.152 0.000 2.970 172 H HA 0.504 5.063 4.556 0.005 0.000 0.315 172 H C -0.637 174.494 175.328 -0.328 0.000 0.992 172 H CA -0.385 55.461 56.048 -0.336 0.000 1.363 172 H CB 2.106 31.555 29.762 -0.522 0.000 1.532 172 H HN 0.587 nan 8.280 nan 0.000 0.514 173 T N 5.098 119.588 114.554 -0.107 0.000 2.743 173 T HA 0.307 4.661 4.350 0.005 0.000 0.292 173 T C 0.319 174.980 174.700 -0.066 0.000 0.972 173 T CA -0.437 61.684 62.100 0.034 0.000 0.967 173 T CB -0.014 68.909 68.868 0.091 0.000 0.926 173 T HN 0.151 nan 8.240 nan 0.000 0.459 174 F N 3.675 123.700 119.950 0.125 0.000 2.382 174 F HA 0.404 4.934 4.527 0.005 0.000 0.331 174 F C -1.652 174.204 175.800 0.093 0.000 1.121 174 F CA -2.514 55.543 58.000 0.096 0.000 1.183 174 F CB -0.097 38.954 39.000 0.085 0.000 1.207 174 F HN 0.328 nan 8.300 nan 0.000 0.555 175 P HA 0.117 nan 4.420 nan 0.000 0.267 175 P C -0.865 176.563 177.300 0.213 0.000 1.200 175 P CA -0.166 63.046 63.100 0.188 0.000 0.772 175 P CB 0.416 32.211 31.700 0.158 0.000 0.855 176 A N 2.738 125.675 122.820 0.195 0.000 2.386 176 A HA 0.373 4.696 4.320 0.005 0.000 0.248 176 A C -0.269 177.473 177.584 0.263 0.000 1.082 176 A CA -0.166 52.018 52.037 0.244 0.000 0.789 176 A CB 0.197 19.335 19.000 0.230 0.000 1.025 176 A HN 0.378 nan 8.150 nan 0.000 0.490 177 V N 2.765 122.821 119.914 0.238 0.000 2.448 177 V HA 0.312 4.435 4.120 0.005 0.000 0.295 177 V C -0.432 175.717 176.094 0.092 0.000 1.025 177 V CA -0.494 61.899 62.300 0.155 0.000 0.859 177 V CB 1.316 33.189 31.823 0.083 0.000 0.988 177 V HN 0.786 nan 8.190 nan 0.000 0.431 178 L N 4.872 126.086 121.223 -0.014 0.000 2.265 178 L HA 0.462 4.805 4.340 0.005 0.000 0.288 178 L C 0.323 177.084 176.870 -0.181 0.000 1.058 178 L CA 0.667 55.322 54.840 -0.307 0.000 0.809 178 L CB 1.305 43.125 42.059 -0.398 0.000 1.179 178 L HN 0.842 nan 8.230 nan 0.000 0.429 179 Q N 2.380 122.062 119.800 -0.196 0.000 3.062 179 Q HA 0.352 4.695 4.340 0.005 0.000 0.229 179 Q C -0.027 175.888 176.000 -0.141 0.000 1.163 179 Q CA 0.862 56.590 55.803 -0.124 0.000 0.322 179 Q CB 0.325 29.011 28.738 -0.087 0.000 5.731 179 Q HN 0.650 nan 8.270 nan 0.000 0.328 180 S N 1.336 116.958 115.700 -0.131 0.000 3.940 180 S HA 0.420 4.893 4.470 0.005 0.000 0.210 180 S C -0.970 173.517 174.600 -0.189 0.000 1.419 180 S CA -0.389 57.731 58.200 -0.132 0.000 0.912 180 S CB -0.721 62.423 63.200 -0.094 0.000 1.489 180 S HN 0.464 nan 8.310 nan 0.000 0.469 185 Y N 0.296 120.411 120.300 -0.309 0.000 2.352 185 Y HA 0.631 5.184 4.550 0.005 0.000 0.326 185 Y C 0.449 176.135 175.900 -0.356 0.000 1.166 185 Y CA -0.196 57.629 58.100 -0.458 0.000 1.182 185 Y CB 2.079 39.952 38.460 -0.978 0.000 1.216 185 Y HN 0.342 nan 8.280 nan 0.000 0.474 186 T N 4.505 119.103 114.554 0.073 0.000 2.928 186 T HA 0.554 4.907 4.350 0.005 0.000 0.296 186 T C -1.465 173.373 174.700 0.230 0.000 1.000 186 T CA -0.653 61.545 62.100 0.163 0.000 0.989 186 T CB 0.905 69.834 68.868 0.101 0.000 1.005 186 T HN 0.557 nan 8.240 nan 0.000 0.442 187 L N 1.841 123.239 121.223 0.292 0.000 2.388 187 L HA 0.870 5.213 4.340 0.005 0.000 0.264 187 L C -0.954 176.042 176.870 0.210 0.000 0.998 187 L CA -0.386 54.611 54.840 0.262 0.000 0.817 187 L CB 2.155 44.398 42.059 0.308 0.000 1.338 187 L HN 0.587 nan 8.230 nan 0.000 0.414 188 S N 1.582 117.419 115.700 0.228 0.000 2.536 188 S HA 0.690 5.163 4.470 0.005 0.000 0.298 188 S C -1.086 173.768 174.600 0.424 0.000 1.083 188 S CA -0.539 57.805 58.200 0.240 0.000 0.995 188 S CB 1.821 65.072 63.200 0.085 0.000 1.058 188 S HN 0.622 nan 8.310 nan 0.000 0.488 189 S N 1.665 117.611 115.700 0.410 0.000 2.571 189 S HA 0.727 5.200 4.470 0.005 0.000 0.284 189 S C -0.783 174.145 174.600 0.547 0.000 1.128 189 S CA -0.587 57.913 58.200 0.499 0.000 0.970 189 S CB 0.980 64.445 63.200 0.441 0.000 1.039 189 S HN 0.815 nan 8.310 nan 0.000 0.485 190 S N 2.819 118.773 115.700 0.423 0.000 2.566 190 S HA 0.877 5.350 4.470 0.005 0.000 0.298 190 S C -0.981 173.477 174.600 -0.236 0.000 1.083 190 S CA -0.720 57.578 58.200 0.163 0.000 0.978 190 S CB 1.638 64.986 63.200 0.247 0.000 1.073 190 S HN 1.027 nan 8.310 nan 0.000 0.491 191 V N 1.388 120.946 119.914 -0.593 0.000 2.760 191 V HA 0.739 4.863 4.120 0.005 0.000 0.309 191 V C -1.185 174.612 176.094 -0.494 0.000 1.077 191 V CA -0.130 61.698 62.300 -0.787 0.000 0.910 191 V CB 2.299 33.198 31.823 -1.539 0.000 1.008 191 V HN 1.141 nan 8.190 nan 0.000 0.424 192 T N 6.068 120.413 114.554 -0.349 0.000 2.809 192 T HA 0.699 5.052 4.350 0.005 0.000 0.284 192 T C -0.551 174.039 174.700 -0.184 0.000 0.992 192 T CA -0.290 61.679 62.100 -0.219 0.000 0.957 192 T CB 1.242 70.028 68.868 -0.137 0.000 0.942 192 T HN 1.096 nan 8.240 nan 0.000 0.439 193 V N 1.670 121.501 119.914 -0.138 0.000 3.141 193 V HA 0.817 4.941 4.120 0.005 0.000 0.312 193 V C -3.108 172.977 176.094 -0.015 0.000 1.157 193 V CA -3.421 58.834 62.300 -0.074 0.000 1.041 193 V CB 1.666 33.457 31.823 -0.054 0.000 1.071 193 V HN 0.434 nan 8.190 nan 0.000 0.441 194 P HA 0.181 nan 4.420 nan 0.000 0.269 194 P C 0.889 178.228 177.300 0.065 0.000 1.209 194 P CA 0.432 63.548 63.100 0.027 0.000 0.776 194 P CB 0.767 32.480 31.700 0.023 0.000 0.876 195 S N 0.178 115.919 115.700 0.068 0.000 2.507 195 S HA -0.058 4.415 4.470 0.005 0.000 0.235 195 S C 0.968 175.615 174.600 0.080 0.000 0.988 195 S CA 0.459 58.719 58.200 0.101 0.000 0.944 195 S CB -0.900 62.347 63.200 0.079 0.000 0.762 195 S HN 0.580 nan 8.310 nan 0.000 0.526 199 W N 5.075 126.373 121.300 -0.004 0.000 2.666 199 W HA 0.657 5.320 4.660 0.005 0.000 0.334 199 W C -2.735 173.788 176.519 0.006 0.000 1.051 199 W CA -2.017 55.331 57.345 0.005 0.000 1.224 199 W CB 1.322 30.783 29.460 0.002 0.000 1.405 199 W HN -0.055 nan 8.180 nan 0.000 0.513 203 Q N 1.805 121.605 119.800 -0.001 0.000 2.230 203 Q HA 0.501 4.844 4.340 0.005 0.000 0.248 203 Q C -0.890 175.179 176.000 0.116 0.000 0.915 203 Q CA -0.031 55.805 55.803 0.055 0.000 0.900 203 Q CB 1.184 29.969 28.738 0.079 0.000 1.229 203 Q HN 0.194 nan 8.270 nan 0.000 0.439 204 T N 1.523 116.145 114.554 0.114 0.000 2.870 204 T HA 0.220 4.573 4.350 0.005 0.000 0.300 204 T C -0.385 174.454 174.700 0.230 0.000 0.989 204 T CA -0.205 61.995 62.100 0.166 0.000 1.139 204 T CB 0.344 69.279 68.868 0.113 0.000 0.920 204 T HN 0.221 nan 8.240 nan 0.000 0.537 205 V N 4.380 124.491 119.914 0.328 0.000 2.483 205 V HA 0.537 4.660 4.120 0.005 0.000 0.297 205 V C 0.237 176.516 176.094 0.310 0.000 1.027 205 V CA -0.643 61.846 62.300 0.315 0.000 0.855 205 V CB 1.998 33.988 31.823 0.278 0.000 0.995 205 V HN 1.005 nan 8.190 nan 0.000 0.424 209 N N 3.840 122.285 118.700 -0.424 0.000 2.444 209 N HA 0.655 5.398 4.740 0.005 0.000 0.262 209 N C -0.871 174.488 175.510 -0.252 0.000 0.974 209 N CA -0.558 52.343 53.050 -0.249 0.000 0.933 209 N CB 1.911 40.302 38.487 -0.160 0.000 1.137 209 N HN 0.492 nan 8.380 nan 0.000 0.498 210 V N 0.967 120.755 119.914 -0.210 0.000 2.495 210 V HA 0.851 4.974 4.120 0.005 0.000 0.298 210 V C -0.257 175.752 176.094 -0.142 0.000 1.031 210 V CA -0.806 61.377 62.300 -0.196 0.000 0.871 210 V CB 1.345 33.038 31.823 -0.216 0.000 0.988 210 V HN 0.804 nan 8.190 nan 0.000 0.432 211 A N 2.895 125.641 122.820 -0.123 0.000 2.371 211 A HA 0.708 5.031 4.320 0.005 0.000 0.311 211 A C -0.833 176.723 177.584 -0.047 0.000 1.068 211 A CA -0.519 51.472 52.037 -0.078 0.000 0.744 211 A CB 1.089 20.047 19.000 -0.069 0.000 1.239 211 A HN 0.990 nan 8.150 nan 0.000 0.435 212 H N 4.145 123.127 119.070 -0.147 0.000 2.736 212 H HA 0.289 4.849 4.556 0.005 0.000 0.271 212 H C -2.266 173.009 175.328 -0.088 0.000 1.184 212 H CA -1.973 53.985 56.048 -0.151 0.000 1.378 212 H CB 1.629 31.300 29.762 -0.152 0.000 1.428 212 H HN 0.368 nan 8.280 nan 0.000 0.500 213 P HA -0.180 nan 4.420 nan 0.000 0.216 213 P C 1.404 178.523 177.300 -0.300 0.000 1.153 213 P CA 1.912 64.884 63.100 -0.213 0.000 0.858 213 P CB 0.216 31.823 31.700 -0.156 0.000 0.789 214 A N -0.195 122.305 122.820 -0.533 0.000 1.978 214 A HA -0.179 4.145 4.320 0.005 0.000 0.220 214 A C 2.109 179.523 177.584 -0.282 0.000 1.170 214 A CA 2.360 54.144 52.037 -0.422 0.000 0.636 214 A CB -1.318 17.400 19.000 -0.470 0.000 0.810 214 A HN 0.373 nan 8.150 nan 0.000 0.448 215 S N -2.690 112.829 115.700 -0.303 0.000 2.554 215 S HA 0.309 4.782 4.470 0.005 0.000 0.226 215 S C 0.570 175.159 174.600 -0.019 0.000 0.980 215 S CA 0.717 58.901 58.200 -0.027 0.000 0.939 215 S CB -0.085 63.228 63.200 0.190 0.000 0.832 215 S HN 0.723 nan 8.310 nan 0.000 0.486 216 S N 1.047 116.704 115.700 -0.071 0.000 3.587 216 S HA -0.140 4.333 4.470 0.005 0.000 0.337 216 S C 0.227 174.819 174.600 -0.013 0.000 1.119 216 S CA 1.040 59.214 58.200 -0.043 0.000 0.976 216 S CB -2.316 60.865 63.200 -0.033 0.000 0.922 216 S HN 0.778 nan 8.310 nan 0.000 0.503 217 T N 2.073 116.636 114.554 0.015 0.000 2.882 217 T HA 0.544 4.897 4.350 0.005 0.000 0.287 217 T C 0.042 174.737 174.700 -0.009 0.000 0.992 217 T CA -0.222 61.890 62.100 0.020 0.000 1.076 217 T CB 1.257 70.160 68.868 0.059 0.000 0.961 217 T HN 0.336 nan 8.240 nan 0.000 0.490 218 Q N 1.400 121.183 119.800 -0.028 0.000 2.289 218 Q HA 0.622 4.966 4.340 0.005 0.000 0.270 218 Q C -1.695 174.271 176.000 -0.057 0.000 1.038 218 Q CA -0.691 55.084 55.803 -0.048 0.000 0.812 218 Q CB 2.633 31.346 28.738 -0.042 0.000 1.300 218 Q HN 0.393 nan 8.270 nan 0.000 0.427 219 V N 1.980 121.846 119.914 -0.080 0.000 2.686 219 V HA 0.400 4.523 4.120 0.005 0.000 0.306 219 V C -1.318 174.715 176.094 -0.102 0.000 1.065 219 V CA -0.818 61.430 62.300 -0.087 0.000 0.894 219 V CB 2.312 34.071 31.823 -0.108 0.000 1.004 219 V HN 0.697 nan 8.190 nan 0.000 0.424 220 D N 3.808 124.161 120.400 -0.078 0.000 2.308 220 D HA 0.556 5.199 4.640 0.005 0.000 0.242 220 D C -0.461 175.803 176.300 -0.061 0.000 1.059 220 D CA -0.427 53.525 54.000 -0.080 0.000 0.830 220 D CB 1.800 42.571 40.800 -0.048 0.000 1.161 220 D HN 0.216 nan 8.370 nan 0.000 0.494 221 K N 1.680 122.035 120.400 -0.075 0.000 2.397 221 K HA 0.302 4.625 4.320 0.005 0.000 0.253 221 K C -0.284 176.323 176.600 0.013 0.000 0.932 221 K CA -0.689 55.581 56.287 -0.028 0.000 0.795 221 K CB 2.810 35.286 32.500 -0.040 0.000 1.159 221 K HN 0.288 nan 8.250 nan 0.000 0.424 222 K N 4.288 124.727 120.400 0.065 0.000 2.205 222 K HA 0.277 4.600 4.320 0.005 0.000 0.279 222 K C 0.147 176.854 176.600 0.179 0.000 1.027 222 K CA -0.540 55.824 56.287 0.128 0.000 0.932 222 K CB 0.643 33.218 32.500 0.125 0.000 1.032 222 K HN 0.348 nan 8.250 nan 0.000 0.466 227 P HA 0.328 nan 4.420 nan 0.000 0.268 227 P C -0.610 176.791 177.300 0.168 0.000 1.204 227 P CA -0.020 63.240 63.100 0.267 0.000 0.768 227 P CB 0.368 32.036 31.700 -0.053 0.000 0.842 228 K N 0.000 120.501 120.400 0.168 0.000 2.780 228 K HA 0.000 4.323 4.320 0.005 0.000 0.191 228 K CA 0.000 56.350 56.287 0.105 0.000 0.838 228 K CB 0.000 32.559 32.500 0.098 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543