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 1axt_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScVVSGLTFS RFWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATHYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcKIYFYSFS DATA SEQUENCE XYWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 0.000 176.479 176.600 -0.201 0.000 1.382 1 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 1 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 2 V N 4.246 123.938 119.914 -0.370 0.000 2.655 2 V HA 0.238 4.357 4.120 -0.003 0.000 0.300 2 V C 0.381 176.284 176.094 -0.319 0.000 1.044 2 V CA 0.345 62.355 62.300 -0.484 0.000 1.095 2 V CB 1.016 32.197 31.823 -1.070 0.000 0.952 2 V HN 0.490 nan 8.190 nan 0.000 0.485 3 K N 4.175 124.458 120.400 -0.195 0.000 2.471 3 K HA 0.612 4.930 4.320 -0.003 0.000 0.252 3 K C -1.693 174.876 176.600 -0.052 0.000 0.938 3 K CA -0.765 55.467 56.287 -0.092 0.000 0.796 3 K CB 1.978 34.443 32.500 -0.058 0.000 1.161 3 K HN 0.419 nan 8.250 nan 0.000 0.425 4 L N 2.280 123.507 121.223 0.006 0.000 2.329 4 L HA 0.439 4.778 4.340 -0.003 0.000 0.279 4 L C -0.365 176.541 176.870 0.060 0.000 1.014 4 L CA -0.280 54.582 54.840 0.037 0.000 0.814 4 L CB 1.754 43.859 42.059 0.076 0.000 1.257 4 L HN 0.563 nan 8.230 nan 0.000 0.424 5 E N 2.058 122.282 120.200 0.040 0.000 2.283 5 E HA 0.364 4.713 4.350 -0.003 0.000 0.258 5 E C -1.285 175.356 176.600 0.069 0.000 0.893 5 E CA -0.616 55.817 56.400 0.056 0.000 0.798 5 E CB 1.260 30.978 29.700 0.029 0.000 1.242 5 E HN 0.536 nan 8.360 nan 0.000 0.414 6 E N 1.328 121.597 120.200 0.115 0.000 2.301 6 E HA 0.376 4.724 4.350 -0.003 0.000 0.275 6 E C -0.750 175.928 176.600 0.130 0.000 1.030 6 E CA -0.115 56.390 56.400 0.175 0.000 0.852 6 E CB 1.542 31.392 29.700 0.250 0.000 1.060 6 E HN 0.438 nan 8.360 nan 0.000 0.401 7 S N 0.236 116.017 115.700 0.136 0.000 2.607 7 S HA 0.710 5.178 4.470 -0.003 0.000 0.273 7 S C 0.503 175.135 174.600 0.053 0.000 1.148 7 S CA -0.473 57.772 58.200 0.075 0.000 0.833 7 S CB 1.672 64.905 63.200 0.054 0.000 1.130 7 S HN 0.979 nan 8.310 nan 0.000 0.470 8 G N -0.090 108.716 108.800 0.010 0.000 2.132 8 G HA2 0.015 3.973 3.960 -0.003 0.000 0.234 8 G HA3 0.015 3.973 3.960 -0.003 0.000 0.234 8 G C 0.686 175.544 174.900 -0.070 0.000 0.989 8 G CA 0.214 45.298 45.100 -0.027 0.000 0.676 8 G HN 1.427 nan 8.290 nan 0.000 0.522 9 G N -0.757 108.005 108.800 -0.063 0.000 2.486 9 G HA2 0.808 4.766 3.960 -0.003 0.000 0.272 9 G HA3 0.808 4.766 3.960 -0.003 0.000 0.272 9 G C 0.861 175.711 174.900 -0.083 0.000 1.426 9 G CA 1.070 46.113 45.100 -0.096 0.000 1.058 9 G HN 1.985 nan 8.290 nan 0.000 0.531 10 G N -2.349 106.405 108.800 -0.077 0.000 2.334 10 G HA2 0.393 4.352 3.960 -0.003 0.000 0.315 10 G HA3 0.393 4.352 3.960 -0.003 0.000 0.315 10 G C -1.380 173.492 174.900 -0.046 0.000 1.284 10 G CA -0.213 44.850 45.100 -0.062 0.000 0.985 10 G HN 1.402 nan 8.290 nan 0.000 0.504 11 L N 0.456 121.664 121.223 -0.024 0.000 2.281 11 L HA 0.822 5.160 4.340 -0.003 0.000 0.285 11 L C 0.142 177.031 176.870 0.031 0.000 1.074 11 L CA -0.525 54.331 54.840 0.027 0.000 0.817 11 L CB 1.003 43.101 42.059 0.065 0.000 1.168 11 L HN 1.306 nan 8.230 nan 0.000 0.434 12 V N 5.647 125.587 119.914 0.044 0.000 2.971 12 V HA 0.486 4.604 4.120 -0.003 0.000 0.309 12 V C -0.847 175.277 176.094 0.049 0.000 1.130 12 V CA -0.615 61.700 62.300 0.026 0.000 0.964 12 V CB 2.410 34.222 31.823 -0.018 0.000 1.029 12 V HN 0.930 nan 8.190 nan 0.000 0.427 13 Q N 5.418 125.241 119.800 0.038 0.000 2.260 13 Q HA 0.511 4.849 4.340 -0.003 0.000 0.242 13 Q C -2.575 173.444 176.000 0.030 0.000 0.932 13 Q CA -1.985 53.842 55.803 0.040 0.000 0.891 13 Q CB 0.355 29.110 28.738 0.029 0.000 1.222 13 Q HN 0.477 nan 8.270 nan 0.000 0.453 14 P HA -0.076 nan 4.420 nan 0.000 0.264 14 P C 0.606 177.917 177.300 0.018 0.000 1.183 14 P CA 1.553 64.671 63.100 0.030 0.000 0.763 14 P CB 0.268 31.983 31.700 0.026 0.000 0.807 15 G N 1.601 110.412 108.800 0.019 0.000 2.199 15 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.254 15 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.254 15 G C 0.618 175.520 174.900 0.003 0.000 0.982 15 G CA -0.132 44.974 45.100 0.010 0.000 0.632 15 G HN 0.895 nan 8.290 nan 0.000 0.529 16 G N -0.315 108.486 108.800 0.002 0.000 2.580 16 G HA2 0.616 4.575 3.960 -0.003 0.000 0.278 16 G HA3 0.616 4.575 3.960 -0.003 0.000 0.278 16 G C 0.097 174.980 174.900 -0.029 0.000 1.212 16 G CA 0.739 45.831 45.100 -0.014 0.000 0.939 16 G HN 0.860 nan 8.290 nan 0.000 0.513 17 S N -0.724 114.944 115.700 -0.052 0.000 2.664 17 S HA 0.796 5.265 4.470 -0.003 0.000 0.304 17 S C -0.326 174.204 174.600 -0.117 0.000 1.099 17 S CA -0.547 57.601 58.200 -0.087 0.000 1.003 17 S CB 1.698 64.849 63.200 -0.082 0.000 1.092 17 S HN 0.696 nan 8.310 nan 0.000 0.525 18 M N 1.810 121.306 119.600 -0.173 0.000 2.415 18 M HA 0.319 4.798 4.480 -0.003 0.000 0.292 18 M C -2.326 173.819 176.300 -0.258 0.000 1.107 18 M CA -0.321 54.861 55.300 -0.196 0.000 0.927 18 M CB 1.640 34.108 32.600 -0.220 0.000 1.808 18 M HN 0.634 nan 8.290 nan 0.000 0.509 19 K N 4.958 125.234 120.400 -0.207 0.000 2.307 19 K HA 0.661 4.979 4.320 -0.003 0.000 0.263 19 K C -1.576 174.919 176.600 -0.174 0.000 0.973 19 K CA -0.539 55.625 56.287 -0.204 0.000 0.846 19 K CB 1.088 33.507 32.500 -0.134 0.000 1.100 19 K HN 0.711 nan 8.250 nan 0.000 0.438 20 L N 2.421 123.481 121.223 -0.273 0.000 2.350 20 L HA 0.374 4.713 4.340 -0.003 0.000 0.275 20 L C -0.024 176.915 176.870 0.115 0.000 1.099 20 L CA -0.660 54.071 54.840 -0.183 0.000 0.808 20 L CB 1.692 43.429 42.059 -0.537 0.000 1.149 20 L HN 0.594 nan 8.230 nan 0.000 0.442 21 S N 0.653 116.494 115.700 0.235 0.000 2.568 21 S HA 0.540 5.008 4.470 -0.003 0.000 0.302 21 S C -0.962 173.809 174.600 0.284 0.000 1.082 21 S CA -0.605 57.745 58.200 0.249 0.000 1.009 21 S CB 1.991 65.290 63.200 0.165 0.000 1.069 21 S HN 0.727 nan 8.310 nan 0.000 0.500 22 c N 3.384 122.053 118.600 0.116 0.000 2.522 22 c HA 0.673 5.241 4.570 -0.003 0.000 0.344 22 c C -0.711 173.321 174.090 -0.097 0.000 1.104 22 c CA -0.589 55.751 56.329 0.018 0.000 1.317 22 c CB -0.709 41.715 42.510 -0.144 0.000 1.896 22 c HN 0.807 nan 8.230 nan 0.000 0.443 23 V N 5.495 125.361 119.914 -0.080 0.000 2.407 23 V HA 0.807 4.925 4.120 -0.003 0.000 0.278 23 V C -0.024 176.011 176.094 -0.098 0.000 1.037 23 V CA -0.207 62.012 62.300 -0.135 0.000 0.900 23 V CB 1.006 32.770 31.823 -0.099 0.000 0.983 23 V HN 1.157 nan 8.190 nan 0.000 0.459 24 V N 4.235 124.070 119.914 -0.131 0.000 2.628 24 V HA 0.995 5.113 4.120 -0.003 0.000 0.306 24 V C -0.091 175.968 176.094 -0.058 0.000 1.045 24 V CA 0.529 62.806 62.300 -0.038 0.000 0.905 24 V CB 1.969 33.858 31.823 0.110 0.000 0.997 24 V HN 1.532 nan 8.190 nan 0.000 0.436 25 S N 3.038 118.703 115.700 -0.058 0.000 2.599 25 S HA 0.918 5.387 4.470 -0.003 0.000 0.287 25 S C 0.541 175.083 174.600 -0.096 0.000 1.105 25 S CA -0.043 58.119 58.200 -0.065 0.000 0.899 25 S CB 1.491 64.653 63.200 -0.065 0.000 1.100 25 S HN 2.635 nan 8.310 nan 0.000 0.482 26 G N 0.172 108.921 108.800 -0.086 0.000 2.179 26 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.220 26 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.220 26 G C -0.260 174.561 174.900 -0.132 0.000 0.990 26 G CA 0.139 45.164 45.100 -0.125 0.000 0.646 26 G HN 1.739 nan 8.290 nan 0.000 0.517 27 L N -4.097 117.085 121.223 -0.070 0.000 2.801 27 L HA 0.854 5.193 4.340 -0.003 0.000 0.264 27 L C -0.695 176.236 176.870 0.102 0.000 1.086 27 L CA -0.837 53.998 54.840 -0.010 0.000 0.920 27 L CB 0.935 42.931 42.059 -0.105 0.000 1.529 27 L HN -0.072 nan 8.230 nan 0.000 0.399 28 T N 1.542 116.205 114.554 0.182 0.000 2.997 28 T HA 0.211 4.560 4.350 -0.003 0.000 0.311 28 T C 0.553 175.371 174.700 0.196 0.000 1.079 28 T CA -0.099 62.082 62.100 0.136 0.000 0.982 28 T CB -0.274 68.605 68.868 0.018 0.000 1.032 28 T HN 0.506 nan 8.240 nan 0.000 0.581 29 F N 3.643 123.640 119.950 0.078 0.000 2.087 29 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 29 F C 2.452 178.280 175.800 0.047 0.000 1.100 29 F CA 2.258 60.318 58.000 0.100 0.000 1.226 29 F CB -0.281 38.743 39.000 0.040 0.000 0.983 29 F HN 0.569 nan 8.300 nan 0.000 0.479 30 S N -0.203 115.555 115.700 0.097 0.000 2.474 30 S HA -0.135 4.333 4.470 -0.003 0.000 0.235 30 S C 1.947 176.417 174.600 -0.216 0.000 0.997 30 S CA 0.794 58.983 58.200 -0.018 0.000 0.949 30 S CB -0.638 62.607 63.200 0.075 0.000 0.766 30 S HN 0.513 nan 8.310 nan 0.000 0.517 31 R N -0.245 119.987 120.500 -0.446 0.000 2.193 31 R HA 0.247 4.585 4.340 -0.003 0.000 0.213 31 R C -0.588 175.136 176.300 -0.960 0.000 1.055 31 R CA 0.534 56.126 56.100 -0.845 0.000 0.995 31 R CB 0.038 29.513 30.300 -1.375 0.000 0.893 31 R HN 0.425 nan 8.270 nan 0.000 0.459 32 F N -1.345 118.471 119.950 -0.223 0.000 2.561 32 F HA 0.315 4.840 4.527 -0.003 0.000 0.321 32 F C 0.029 175.720 175.800 -0.182 0.000 1.065 32 F CA -1.567 56.275 58.000 -0.264 0.000 0.934 32 F CB 0.515 39.380 39.000 -0.226 0.000 1.215 32 F HN -0.200 nan 8.300 nan 0.000 0.471 33 W N 2.474 123.643 121.300 -0.219 0.000 2.150 33 W HA 0.583 5.241 4.660 -0.004 0.000 0.341 33 W C -0.191 175.970 176.519 -0.597 0.000 1.276 33 W CA -1.239 55.906 57.345 -0.333 0.000 1.238 33 W CB 0.112 29.427 29.460 -0.242 0.000 1.128 33 W HN 0.224 nan 8.180 nan 0.000 0.581 34 M N 1.222 120.758 119.600 -0.107 0.000 2.593 34 M HA 0.446 4.924 4.480 -0.003 0.000 0.290 34 M C -0.565 175.826 176.300 0.151 0.000 1.244 34 M CA -0.636 54.594 55.300 -0.117 0.000 0.857 34 M CB 2.640 35.154 32.600 -0.144 0.000 1.738 34 M HN 0.210 nan 8.290 nan 0.000 0.461 35 S N -0.144 115.670 115.700 0.190 0.000 2.588 35 S HA 0.647 5.115 4.470 -0.003 0.000 0.275 35 S C -2.145 172.452 174.600 -0.005 0.000 1.130 35 S CA -0.685 57.685 58.200 0.283 0.000 0.855 35 S CB 1.580 65.134 63.200 0.590 0.000 1.116 35 S HN 0.588 nan 8.310 nan 0.000 0.472 36 W N 1.529 122.895 121.300 0.111 0.000 2.478 36 W HA 0.676 5.332 4.660 -0.006 0.000 0.318 36 W C -0.861 175.674 176.519 0.027 0.000 1.062 36 W CA -0.477 56.926 57.345 0.097 0.000 1.210 36 W CB 1.187 30.730 29.460 0.137 0.000 1.325 36 W HN 0.288 nan 8.180 nan 0.000 0.496 37 V N 4.541 124.636 119.914 0.302 0.000 2.656 37 V HA 0.597 4.716 4.120 -0.003 0.000 0.307 37 V C -0.108 176.149 176.094 0.272 0.000 1.051 37 V CA -1.391 61.053 62.300 0.241 0.000 0.893 37 V CB 1.617 33.533 31.823 0.154 0.000 0.999 37 V HN 0.577 nan 8.190 nan 0.000 0.426 38 R N 3.187 123.734 120.500 0.078 0.000 2.832 38 R HA 0.822 5.160 4.340 -0.003 0.000 0.271 38 R C -1.045 175.310 176.300 0.091 0.000 0.996 38 R CA -0.874 55.144 56.100 -0.137 0.000 0.977 38 R CB 2.421 32.301 30.300 -0.701 0.000 1.168 38 R HN 0.694 nan 8.270 nan 0.000 0.482 39 Q N 1.310 121.172 119.800 0.103 0.000 2.347 39 Q HA 0.396 4.735 4.340 -0.003 0.000 0.271 39 Q C -1.567 174.492 176.000 0.099 0.000 1.064 39 Q CA -0.661 55.241 55.803 0.165 0.000 0.800 39 Q CB 2.335 31.256 28.738 0.305 0.000 1.304 39 Q HN 0.890 nan 8.270 nan 0.000 0.438 40 S N 2.097 117.855 115.700 0.096 0.000 2.548 40 S HA 0.570 5.038 4.470 -0.003 0.000 0.286 40 S C -2.228 172.424 174.600 0.086 0.000 1.098 40 S CA -1.192 57.061 58.200 0.089 0.000 0.930 40 S CB 1.813 65.061 63.200 0.080 0.000 1.070 40 S HN 0.612 nan 8.310 nan 0.000 0.480 41 P HA -0.111 nan 4.420 nan 0.000 0.220 41 P C 0.921 178.259 177.300 0.065 0.000 1.148 41 P CA 1.191 64.336 63.100 0.074 0.000 0.803 41 P CB 0.084 31.830 31.700 0.077 0.000 0.782 42 E N -0.259 119.980 120.200 0.065 0.000 2.340 42 E HA -0.005 4.343 4.350 -0.003 0.000 0.194 42 E C 1.348 177.980 176.600 0.053 0.000 0.996 42 E CA 0.626 57.059 56.400 0.055 0.000 0.869 42 E CB -0.153 29.579 29.700 0.053 0.000 0.835 42 E HN 0.189 nan 8.360 nan 0.000 0.493 43 K N 0.324 120.760 120.400 0.060 0.000 2.450 43 K HA 0.250 4.568 4.320 -0.003 0.000 0.206 43 K C 0.945 177.584 176.600 0.066 0.000 1.148 43 K CA 0.576 56.898 56.287 0.058 0.000 1.014 43 K CB 1.602 34.137 32.500 0.057 0.000 0.966 43 K HN 0.219 nan 8.250 nan 0.000 0.566 44 G N 1.837 110.682 108.800 0.074 0.000 2.553 44 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.242 44 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.242 44 G C -0.635 174.333 174.900 0.114 0.000 1.277 44 G CA -0.487 44.664 45.100 0.085 0.000 0.910 44 G HN 0.108 nan 8.290 nan 0.000 0.576 45 L N 1.242 122.545 121.223 0.133 0.000 2.290 45 L HA 0.597 4.935 4.340 -0.003 0.000 0.284 45 L C 0.519 177.497 176.870 0.180 0.000 1.078 45 L CA -0.116 54.841 54.840 0.195 0.000 0.815 45 L CB 1.406 43.611 42.059 0.243 0.000 1.162 45 L HN 0.736 nan 8.230 nan 0.000 0.435 46 E N 3.570 123.880 120.200 0.183 0.000 2.241 46 E HA 0.129 4.477 4.350 -0.003 0.000 0.263 46 E C -1.494 175.235 176.600 0.215 0.000 0.882 46 E CA -0.818 55.686 56.400 0.172 0.000 0.769 46 E CB 1.249 31.011 29.700 0.103 0.000 1.185 46 E HN 0.491 nan 8.360 nan 0.000 0.415 47 W N 5.963 127.305 121.300 0.069 0.000 2.216 47 W HA 0.230 4.888 4.660 -0.004 0.000 0.326 47 W C 0.346 176.928 176.519 0.106 0.000 1.319 47 W CA 0.173 57.561 57.345 0.072 0.000 1.213 47 W CB 1.174 30.649 29.460 0.026 0.000 1.171 47 W HN 0.383 nan 8.180 nan 0.000 0.557 48 V N 2.268 121.783 119.914 -0.665 0.000 3.473 48 V HA 0.677 4.796 4.120 -0.003 0.000 0.253 48 V C 0.304 175.775 176.094 -1.039 0.000 1.340 48 V CA 0.372 62.294 62.300 -0.631 0.000 1.103 48 V CB -0.562 31.194 31.823 -0.111 0.000 0.881 48 V HN 1.002 nan 8.190 nan 0.000 0.451 49 A N 0.137 122.201 122.820 -1.260 0.000 2.577 49 A HA 0.754 5.072 4.320 -0.003 0.000 0.297 49 A C -1.144 176.382 177.584 -0.098 0.000 1.060 49 A CA -0.195 51.433 52.037 -0.682 0.000 0.697 49 A CB 1.643 20.572 19.000 -0.119 0.000 1.281 49 A HN 0.464 nan 8.150 nan 0.000 0.402 50 E N 1.579 121.888 120.200 0.182 0.000 2.293 50 E HA 0.764 5.112 4.350 -0.003 0.000 0.270 50 E C -1.611 175.043 176.600 0.090 0.000 0.879 50 E CA -0.527 56.097 56.400 0.373 0.000 0.756 50 E CB 1.869 31.949 29.700 0.633 0.000 1.208 50 E HN 0.755 nan 8.360 nan 0.000 0.428 51 I N 2.159 122.774 120.570 0.075 0.000 3.206 51 I HA 0.222 4.391 4.170 -0.003 0.000 0.313 51 I C 0.870 176.944 176.117 -0.073 0.000 1.103 51 I CA 0.115 61.408 61.300 -0.012 0.000 0.985 51 I CB 1.789 39.824 38.000 0.057 0.000 1.240 51 I HN 0.949 nan 8.210 nan 0.000 0.464 52 S N 0.768 116.329 115.700 -0.232 0.000 2.394 52 S HA -0.352 4.116 4.470 -0.003 0.000 0.273 52 S C 0.891 175.432 174.600 -0.098 0.000 1.383 52 S CA 2.197 60.325 58.200 -0.120 0.000 1.557 52 S CB -1.526 61.641 63.200 -0.054 0.000 2.068 52 S HN 0.825 nan 8.310 nan 0.000 0.740 53 D N 2.230 122.559 120.400 -0.117 0.000 2.340 53 D HA 0.139 4.777 4.640 -0.003 0.000 0.220 53 D C 0.569 176.803 176.300 -0.110 0.000 1.039 53 D CA 0.575 54.529 54.000 -0.077 0.000 0.866 53 D CB -0.415 40.349 40.800 -0.060 0.000 0.913 53 D HN 0.599 nan 8.370 nan 0.000 0.523 54 N N 0.384 118.969 118.700 -0.192 0.000 2.776 54 N HA -0.246 4.493 4.740 -0.003 0.000 0.249 54 N C -0.696 174.805 175.510 -0.015 0.000 1.111 54 N CA 0.398 53.371 53.050 -0.128 0.000 0.711 54 N CB -1.699 36.769 38.487 -0.032 0.000 1.065 54 N HN 0.261 nan 8.380 nan 0.000 0.556 55 Y N -3.070 117.218 120.300 -0.021 0.000 3.234 55 Y HA -0.273 4.275 4.550 -0.003 0.000 0.207 55 Y C 1.119 176.971 175.900 -0.081 0.000 1.316 55 Y CA 0.364 58.444 58.100 -0.034 0.000 1.309 55 Y CB -2.057 36.407 38.460 0.006 0.000 1.408 55 Y HN 0.401 nan 8.280 nan 0.000 0.544 56 A N 0.602 123.400 122.820 -0.036 0.000 2.445 56 A HA 0.585 4.904 4.320 -0.003 0.000 0.242 56 A C 0.854 178.277 177.584 -0.267 0.000 1.075 56 A CA 0.644 52.586 52.037 -0.158 0.000 0.777 56 A CB 0.281 19.154 19.000 -0.210 0.000 1.013 56 A HN 0.703 nan 8.150 nan 0.000 0.493 57 T N -0.059 114.275 114.554 -0.366 0.000 2.906 57 T HA 0.748 5.096 4.350 -0.003 0.000 0.295 57 T C -0.782 173.513 174.700 -0.676 0.000 1.061 57 T CA -0.706 61.143 62.100 -0.418 0.000 1.000 57 T CB 1.276 70.005 68.868 -0.232 0.000 1.103 57 T HN 0.739 nan 8.240 nan 0.000 0.486 58 H N -0.501 118.436 119.070 -0.221 0.000 2.851 58 H HA 0.655 5.209 4.556 -0.003 0.000 0.372 58 H C -1.529 173.678 175.328 -0.201 0.000 1.158 58 H CA -0.601 55.442 56.048 -0.008 0.000 1.159 58 H CB 1.656 31.538 29.762 0.200 0.000 1.757 58 H HN 0.667 nan 8.280 nan 0.000 0.546 59 Y N -0.199 120.267 120.300 0.277 0.000 2.576 59 Y HA 0.606 5.154 4.550 -0.003 0.000 0.346 59 Y C -0.056 175.850 175.900 0.011 0.000 1.018 59 Y CA -1.349 56.723 58.100 -0.046 0.000 1.050 59 Y CB 1.673 40.113 38.460 -0.034 0.000 1.280 59 Y HN 0.785 nan 8.280 nan 0.000 0.474 60 A N 1.021 123.801 122.820 -0.066 0.000 2.440 60 A HA 0.197 4.515 4.320 -0.003 0.000 0.251 60 A C 0.937 178.559 177.584 0.064 0.000 1.089 60 A CA -0.286 51.807 52.037 0.093 0.000 0.779 60 A CB 0.198 19.197 19.000 -0.002 0.000 1.022 60 A HN 1.015 nan 8.150 nan 0.000 0.492 61 E N 1.130 121.383 120.200 0.088 0.000 2.219 61 E HA -0.204 4.145 4.350 -0.003 0.000 0.198 61 E C 2.078 178.661 176.600 -0.029 0.000 0.998 61 E CA 1.861 58.284 56.400 0.038 0.000 0.818 61 E CB -0.046 29.684 29.700 0.049 0.000 0.741 61 E HN 0.893 nan 8.360 nan 0.000 0.477 62 S N -0.469 115.200 115.700 -0.051 0.000 2.474 62 S HA -0.098 4.371 4.470 -0.003 0.000 0.235 62 S C 1.780 176.248 174.600 -0.221 0.000 0.997 62 S CA 0.935 59.072 58.200 -0.104 0.000 0.949 62 S CB 0.139 63.290 63.200 -0.082 0.000 0.766 62 S HN 0.241 nan 8.310 nan 0.000 0.517 63 V N -3.426 116.315 119.914 -0.288 0.000 3.432 63 V HA 0.486 4.605 4.120 -0.003 0.000 0.298 63 V C 0.245 176.129 176.094 -0.350 0.000 1.464 63 V CA -0.690 61.295 62.300 -0.525 0.000 1.046 63 V CB -0.661 30.535 31.823 -1.045 0.000 0.887 63 V HN 0.126 nan 8.190 nan 0.000 0.441 64 K N 2.161 122.429 120.400 -0.220 0.000 2.504 64 K HA 0.374 4.692 4.320 -0.003 0.000 0.278 64 K C 1.423 177.901 176.600 -0.204 0.000 1.025 64 K CA 1.642 57.798 56.287 -0.218 0.000 1.093 64 K CB -0.082 32.365 32.500 -0.088 0.000 0.873 64 K HN 0.934 nan 8.250 nan 0.000 0.483 65 G N 3.308 111.958 108.800 -0.250 0.000 2.205 65 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.261 65 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.261 65 G C 0.872 175.708 174.900 -0.105 0.000 0.980 65 G CA 0.770 45.777 45.100 -0.156 0.000 0.632 65 G HN 0.636 nan 8.290 nan 0.000 0.533 66 K N -1.344 119.003 120.400 -0.089 0.000 2.387 66 K HA 0.367 4.685 4.320 -0.003 0.000 0.197 66 K C -0.078 176.694 176.600 0.287 0.000 1.127 66 K CA 0.055 56.378 56.287 0.059 0.000 0.950 66 K CB 0.508 33.035 32.500 0.045 0.000 1.017 66 K HN 0.200 nan 8.250 nan 0.000 0.519 67 F N 0.953 120.786 119.950 -0.195 0.000 2.480 67 F HA 0.367 4.893 4.527 -0.001 0.000 0.329 67 F C 0.044 175.720 175.800 -0.206 0.000 1.091 67 F CA -1.008 56.901 58.000 -0.153 0.000 0.972 67 F CB 2.007 40.972 39.000 -0.059 0.000 1.150 67 F HN -0.332 nan 8.300 nan 0.000 0.467 68 T N 4.507 119.125 114.554 0.106 0.000 2.881 68 T HA 0.470 4.818 4.350 -0.003 0.000 0.291 68 T C -0.630 174.216 174.700 0.243 0.000 0.990 68 T CA -0.368 61.842 62.100 0.183 0.000 0.976 68 T CB 1.317 70.220 68.868 0.059 0.000 0.970 68 T HN 0.480 nan 8.240 nan 0.000 0.438 69 I N 3.761 124.570 120.570 0.399 0.000 2.385 69 I HA 0.664 4.833 4.170 -0.003 0.000 0.294 69 I C -0.087 176.174 176.117 0.240 0.000 0.988 69 I CA -0.042 61.438 61.300 0.299 0.000 1.265 69 I CB 0.830 39.000 38.000 0.283 0.000 1.388 69 I HN 0.773 nan 8.210 nan 0.000 0.480 70 S N 6.821 122.685 115.700 0.274 0.000 2.588 70 S HA 0.808 5.277 4.470 -0.003 0.000 0.275 70 S C -0.899 173.880 174.600 0.298 0.000 1.130 70 S CA -1.003 57.326 58.200 0.216 0.000 0.855 70 S CB 2.197 65.497 63.200 0.167 0.000 1.116 70 S HN 0.842 nan 8.310 nan 0.000 0.472 71 R N -0.122 120.482 120.500 0.173 0.000 2.774 71 R HA 0.752 5.091 4.340 -0.003 0.000 0.272 71 R C -2.061 174.342 176.300 0.171 0.000 1.000 71 R CA -0.783 55.463 56.100 0.243 0.000 0.906 71 R CB 1.281 31.761 30.300 0.300 0.000 1.227 71 R HN 0.520 nan 8.270 nan 0.000 0.468 72 D N 0.711 121.237 120.400 0.210 0.000 2.438 72 D HA 0.173 4.811 4.640 -0.003 0.000 0.257 72 D C -0.378 176.006 176.300 0.141 0.000 1.148 72 D CA -0.417 53.668 54.000 0.142 0.000 0.902 72 D CB 1.219 42.105 40.800 0.143 0.000 1.062 72 D HN 0.529 nan 8.370 nan 0.000 0.518 73 D N 0.885 121.446 120.400 0.269 0.000 2.221 73 D HA -0.174 4.465 4.640 -0.003 0.000 0.204 73 D C 1.936 178.321 176.300 0.142 0.000 0.982 73 D CA 1.164 55.370 54.000 0.343 0.000 0.857 73 D CB 0.191 41.185 40.800 0.323 0.000 0.934 73 D HN 0.489 nan 8.370 nan 0.000 0.475 74 S N -0.153 115.593 115.700 0.076 0.000 2.414 74 S HA -0.028 4.440 4.470 -0.003 0.000 0.227 74 S C 1.553 176.134 174.600 -0.032 0.000 1.022 74 S CA 0.513 58.730 58.200 0.029 0.000 0.958 74 S CB 0.006 63.228 63.200 0.036 0.000 0.797 74 S HN 0.144 nan 8.310 nan 0.000 0.493 75 K N 0.876 121.226 120.400 -0.082 0.000 2.358 75 K HA 0.317 4.635 4.320 -0.003 0.000 0.197 75 K C -0.170 176.243 176.600 -0.311 0.000 1.025 75 K CA 0.283 56.486 56.287 -0.141 0.000 1.104 75 K CB 0.331 32.778 32.500 -0.088 0.000 0.855 75 K HN 0.273 nan 8.250 nan 0.000 0.531 76 S N 1.545 116.933 115.700 -0.520 0.000 3.682 76 S HA -0.167 4.301 4.470 -0.003 0.000 0.354 76 S C -0.497 173.314 174.600 -1.315 0.000 1.034 76 S CA 0.827 58.325 58.200 -1.171 0.000 1.084 76 S CB -0.957 61.916 63.200 -0.544 0.000 0.903 76 S HN 0.404 nan 8.310 nan 0.000 0.470 77 R N 0.079 119.955 120.500 -1.041 0.000 2.599 77 R HA 0.695 5.033 4.340 -0.003 0.000 0.295 77 R C -0.455 175.570 176.300 -0.458 0.000 0.963 77 R CA -0.719 54.979 56.100 -0.671 0.000 0.883 77 R CB 1.514 31.484 30.300 -0.551 0.000 1.171 77 R HN 0.251 nan 8.270 nan 0.000 0.450 78 L N 2.961 124.035 121.223 -0.248 0.000 2.334 78 L HA 0.572 4.910 4.340 -0.003 0.000 0.275 78 L C -1.234 175.588 176.870 -0.080 0.000 1.036 78 L CA -0.718 54.130 54.840 0.013 0.000 0.807 78 L CB 1.061 43.178 42.059 0.097 0.000 1.231 78 L HN 0.602 nan 8.230 nan 0.000 0.438 79 Y N 3.064 123.643 120.300 0.465 0.000 2.609 79 Y HA 0.578 5.128 4.550 -0.001 0.000 0.342 79 Y C -0.833 175.221 175.900 0.257 0.000 1.058 79 Y CA -0.908 57.398 58.100 0.343 0.000 1.055 79 Y CB 1.971 40.505 38.460 0.123 0.000 1.292 79 Y HN 0.318 nan 8.280 nan 0.000 0.476 80 L N 2.364 123.561 121.223 -0.043 0.000 2.491 80 L HA 0.498 4.837 4.340 -0.003 0.000 0.267 80 L C -1.130 175.502 176.870 -0.396 0.000 0.971 80 L CA -0.526 54.032 54.840 -0.471 0.000 0.857 80 L CB 1.595 42.823 42.059 -1.384 0.000 1.226 80 L HN 0.703 nan 8.230 nan 0.000 0.408 81 Q N 4.104 123.748 119.800 -0.261 0.000 2.222 81 Q HA 0.886 5.224 4.340 -0.003 0.000 0.252 81 Q C -1.808 173.960 176.000 -0.387 0.000 0.926 81 Q CA -0.072 55.570 55.803 -0.268 0.000 0.899 81 Q CB 1.431 30.075 28.738 -0.156 0.000 1.250 81 Q HN 0.716 nan 8.270 nan 0.000 0.441 82 L N 2.841 124.104 121.223 0.066 0.000 2.700 82 L HA 0.514 4.853 4.340 -0.003 0.000 0.255 82 L C -0.980 175.933 176.870 0.073 0.000 0.933 82 L CA -0.780 54.117 54.840 0.095 0.000 0.920 82 L CB 1.886 43.980 42.059 0.057 0.000 1.472 82 L HN 0.690 nan 8.230 nan 0.000 0.426 83 R N -0.197 120.354 120.500 0.086 0.000 2.902 83 R HA 0.492 4.830 4.340 -0.003 0.000 0.258 83 R C 0.728 177.075 176.300 0.078 0.000 1.071 83 R CA -0.232 55.906 56.100 0.063 0.000 1.024 83 R CB 1.351 31.678 30.300 0.044 0.000 1.184 83 R HN 0.764 nan 8.270 nan 0.000 0.492 84 T N -1.883 112.712 114.554 0.067 0.000 2.881 84 T HA -0.154 4.194 4.350 -0.003 0.000 0.270 84 T C 1.289 176.045 174.700 0.093 0.000 1.068 84 T CA 1.357 63.505 62.100 0.081 0.000 1.131 84 T CB -0.157 68.751 68.868 0.066 0.000 0.871 84 T HN 0.719 nan 8.240 nan 0.000 0.479 85 E N 1.347 121.594 120.200 0.078 0.000 2.516 85 E HA -0.092 4.257 4.350 -0.003 0.000 0.199 85 E C 0.600 177.265 176.600 0.108 0.000 1.069 85 E CA 0.592 57.039 56.400 0.079 0.000 0.876 85 E CB -0.261 29.469 29.700 0.051 0.000 0.843 85 E HN 0.502 nan 8.360 nan 0.000 0.530 86 D N 1.462 121.952 120.400 0.150 0.000 2.350 86 D HA 0.013 4.652 4.640 -0.003 0.000 0.213 86 D C -0.022 176.471 176.300 0.322 0.000 1.031 86 D CA 0.281 54.433 54.000 0.254 0.000 0.861 86 D CB 0.172 41.157 40.800 0.308 0.000 0.926 86 D HN 0.035 nan 8.370 nan 0.000 0.520 87 T N 0.930 115.617 114.554 0.222 0.000 2.905 87 T HA 0.406 4.755 4.350 -0.003 0.000 0.299 87 T C 0.639 175.484 174.700 0.242 0.000 1.024 87 T CA 0.434 62.666 62.100 0.219 0.000 1.151 87 T CB 0.997 69.964 68.868 0.165 0.000 0.987 87 T HN 0.269 nan 8.240 nan 0.000 0.535 88 G N 1.986 110.966 108.800 0.299 0.000 2.313 88 G HA2 0.362 4.320 3.960 -0.003 0.000 0.296 88 G HA3 0.362 4.320 3.960 -0.003 0.000 0.296 88 G C -1.491 173.569 174.900 0.266 0.000 1.356 88 G CA -1.110 44.118 45.100 0.213 0.000 0.833 88 G HN 0.700 nan 8.290 nan 0.000 0.552 89 I N 0.814 121.450 120.570 0.109 0.000 2.352 89 I HA 0.306 4.474 4.170 -0.003 0.000 0.290 89 I C -0.750 175.339 176.117 -0.046 0.000 1.036 89 I CA -0.466 60.854 61.300 0.034 0.000 1.336 89 I CB 0.862 38.794 38.000 -0.114 0.000 1.407 89 I HN 0.310 nan 8.210 nan 0.000 0.497 90 Y N 6.170 126.420 120.300 -0.083 0.000 2.335 90 Y HA 0.404 4.951 4.550 -0.005 0.000 0.339 90 Y C -0.422 175.549 175.900 0.119 0.000 0.987 90 Y CA -0.530 57.634 58.100 0.108 0.000 1.140 90 Y CB 0.776 39.335 38.460 0.164 0.000 1.173 90 Y HN 0.320 nan 8.280 nan 0.000 0.486 91 Y N 1.820 122.407 120.300 0.479 0.000 2.387 91 Y HA 0.526 5.072 4.550 -0.007 0.000 0.336 91 Y C 0.317 176.307 175.900 0.150 0.000 1.067 91 Y CA -1.373 56.946 58.100 0.366 0.000 1.114 91 Y CB 1.169 39.913 38.460 0.474 0.000 1.208 91 Y HN 0.677 nan 8.280 nan 0.000 0.458 92 c N 1.356 119.948 118.600 -0.013 0.000 2.365 92 c HA 0.958 5.527 4.570 -0.003 0.000 0.349 92 c C -0.734 173.232 174.090 -0.206 0.000 1.191 92 c CA -1.198 54.812 56.329 -0.531 0.000 2.114 92 c CB 0.356 42.284 42.510 -0.970 0.000 2.367 92 c HN 0.984 nan 8.230 nan 0.000 0.530 93 K N 1.939 122.203 120.400 -0.227 0.000 2.512 93 K HA 0.827 5.145 4.320 -0.003 0.000 0.263 93 K C -1.695 174.921 176.600 0.027 0.000 0.966 93 K CA -0.692 55.525 56.287 -0.117 0.000 0.851 93 K CB 1.922 34.155 32.500 -0.446 0.000 1.395 93 K HN 0.821 nan 8.250 nan 0.000 0.440 94 I N 2.162 122.804 120.570 0.120 0.000 2.608 94 I HA 0.582 4.751 4.170 -0.003 0.000 0.295 94 I C -1.730 174.520 176.117 0.222 0.000 1.049 94 I CA -0.797 60.533 61.300 0.051 0.000 1.063 94 I CB 1.475 39.532 38.000 0.094 0.000 1.248 94 I HN 0.851 nan 8.210 nan 0.000 0.424 95 Y N 5.125 125.452 120.300 0.045 0.000 2.670 95 Y HA 0.774 5.322 4.550 -0.004 0.000 0.334 95 Y C -1.537 174.067 175.900 -0.495 0.000 1.185 95 Y CA -1.265 56.715 58.100 -0.200 0.000 1.053 95 Y CB 1.075 39.434 38.460 -0.168 0.000 1.298 95 Y HN 0.511 nan 8.280 nan 0.000 0.459 96 F N -0.903 118.515 119.950 -0.886 0.000 3.122 96 F HA 0.364 4.889 4.527 -0.003 0.000 0.325 96 F C -0.319 175.071 175.800 -0.685 0.000 1.162 96 F CA -2.057 55.363 58.000 -0.967 0.000 0.876 96 F CB 0.328 38.450 39.000 -1.462 0.000 1.429 96 F HN 0.502 nan 8.300 nan 0.000 0.484 97 Y N 0.446 120.123 120.300 -1.038 0.000 2.207 97 Y HA -0.129 4.420 4.550 -0.003 0.000 0.287 97 Y C 2.322 177.963 175.900 -0.431 0.000 1.156 97 Y CA 2.031 59.717 58.100 -0.690 0.000 1.182 97 Y CB -0.565 37.427 38.460 -0.779 0.000 0.979 97 Y HN 0.443 nan 8.280 nan 0.000 0.521 98 S N -0.933 114.631 115.700 -0.227 0.000 2.554 98 S HA 0.303 4.771 4.470 -0.003 0.000 0.226 98 S C -0.256 174.421 174.600 0.128 0.000 0.980 98 S CA -0.485 57.723 58.200 0.014 0.000 0.939 98 S CB -0.912 62.396 63.200 0.179 0.000 0.832 98 S HN 0.308 nan 8.310 nan 0.000 0.486 99 F N -1.829 118.124 119.950 0.005 0.000 2.741 99 F HA 0.890 5.417 4.527 0.000 0.000 0.313 99 F C -0.672 175.063 175.800 -0.107 0.000 1.153 99 F CA -1.035 56.909 58.000 -0.094 0.000 0.931 99 F CB 1.047 40.014 39.000 -0.055 0.000 1.335 99 F HN -0.062 nan 8.300 nan 0.000 0.460 103 W N 1.463 122.864 121.300 0.168 0.000 2.689 103 W HA 0.775 5.430 4.660 -0.008 0.000 0.340 103 W C 0.515 177.118 176.519 0.141 0.000 1.060 103 W CA -1.329 56.077 57.345 0.101 0.000 1.218 103 W CB 1.275 30.692 29.460 -0.072 0.000 1.410 103 W HN 0.720 nan 8.180 nan 0.000 0.528 104 G N 1.082 110.128 108.800 0.409 0.000 2.516 104 G HA2 0.214 4.172 3.960 -0.003 0.000 0.276 104 G HA3 0.214 4.172 3.960 -0.003 0.000 0.276 104 G C 0.635 175.776 174.900 0.401 0.000 1.390 104 G CA -0.237 45.051 45.100 0.314 0.000 1.050 104 G HN 0.492 nan 8.290 nan 0.000 0.519 105 Q N -0.413 119.561 119.800 0.290 0.000 2.425 105 Q HA 0.261 4.600 4.340 -0.003 0.000 0.204 105 Q C 0.815 176.993 176.000 0.296 0.000 0.933 105 Q CA 0.947 56.918 55.803 0.281 0.000 0.939 105 Q CB -0.290 28.544 28.738 0.160 0.000 1.044 105 Q HN 1.818 nan 8.270 nan 0.000 0.513 106 G N 0.535 109.480 108.800 0.242 0.000 2.721 106 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.686 106 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.686 106 G C -1.034 173.858 174.900 -0.013 0.000 1.236 106 G CA -0.093 44.946 45.100 -0.102 0.000 0.786 106 G HN 0.378 nan 8.290 nan 0.000 0.616 107 T N 1.889 116.455 114.554 0.020 0.000 2.881 107 T HA 0.585 4.933 4.350 -0.003 0.000 0.290 107 T C 0.306 175.038 174.700 0.053 0.000 1.000 107 T CA -0.647 61.481 62.100 0.047 0.000 0.978 107 T CB 1.066 69.980 68.868 0.076 0.000 0.997 107 T HN 0.974 nan 8.240 nan 0.000 0.443 108 L N 5.786 127.023 121.223 0.024 0.000 2.418 108 L HA 0.492 4.830 4.340 -0.003 0.000 0.274 108 L C -0.833 176.045 176.870 0.013 0.000 1.135 108 L CA -0.222 54.639 54.840 0.035 0.000 0.870 108 L CB 0.726 42.785 42.059 0.001 0.000 1.154 108 L HN 0.462 nan 8.230 nan 0.000 0.462 109 V N 4.176 124.124 119.914 0.057 0.000 2.350 109 V HA 0.291 4.410 4.120 -0.003 0.000 0.285 109 V C -0.050 176.082 176.094 0.064 0.000 1.014 109 V CA -0.464 61.825 62.300 -0.018 0.000 0.831 109 V CB 1.886 33.575 31.823 -0.222 0.000 1.000 109 V HN 0.767 nan 8.190 nan 0.000 0.433 110 T N 4.739 119.314 114.554 0.036 0.000 2.788 110 T HA 0.441 4.789 4.350 -0.003 0.000 0.296 110 T C -0.216 174.546 174.700 0.104 0.000 1.009 110 T CA -0.341 61.809 62.100 0.084 0.000 0.949 110 T CB 1.269 70.164 68.868 0.045 0.000 0.946 110 T HN 0.295 nan 8.240 nan 0.000 0.453 111 V N 3.614 123.603 119.914 0.125 0.000 2.318 111 V HA 0.718 4.837 4.120 -0.003 0.000 0.271 111 V C 0.185 176.361 176.094 0.137 0.000 1.030 111 V CA -0.385 61.982 62.300 0.111 0.000 0.844 111 V CB 0.765 32.645 31.823 0.094 0.000 1.015 111 V HN 0.917 nan 8.190 nan 0.000 0.460 112 S N 3.548 119.337 115.700 0.150 0.000 2.537 112 S HA 0.659 5.128 4.470 -0.003 0.000 0.271 112 S C 0.547 175.199 174.600 0.088 0.000 1.148 112 S CA 0.214 58.500 58.200 0.144 0.000 0.868 112 S CB 2.049 65.414 63.200 0.275 0.000 1.115 112 S HN 0.894 nan 8.310 nan 0.000 0.461 113 A N 2.250 125.081 122.820 0.018 0.000 2.208 113 A HA 0.636 4.954 4.320 -0.003 0.000 0.209 113 A C 1.182 178.727 177.584 -0.065 0.000 1.161 113 A CA 0.782 52.811 52.037 -0.013 0.000 0.782 113 A CB -0.831 18.154 19.000 -0.025 0.000 0.816 113 A HN 1.401 nan 8.150 nan 0.000 0.477 114 A N 0.633 123.354 122.820 -0.164 0.000 2.407 114 A HA 0.463 4.781 4.320 -0.003 0.000 0.248 114 A C 0.185 177.640 177.584 -0.216 0.000 1.082 114 A CA -0.233 51.580 52.037 -0.373 0.000 0.785 114 A CB 0.262 18.704 19.000 -0.930 0.000 1.020 114 A HN 0.218 nan 8.150 nan 0.000 0.489 115 K N 1.484 121.793 120.400 -0.151 0.000 2.174 115 K HA 0.270 4.588 4.320 -0.003 0.000 0.275 115 K C 0.072 176.789 176.600 0.196 0.000 1.015 115 K CA -0.088 56.219 56.287 0.033 0.000 0.933 115 K CB 0.916 33.425 32.500 0.015 0.000 1.025 115 K HN 0.712 nan 8.250 nan 0.000 0.463 116 T N 2.600 117.315 114.554 0.269 0.000 2.871 116 T HA 0.062 4.411 4.350 -0.003 0.000 0.296 116 T C -0.064 174.803 174.700 0.280 0.000 0.998 116 T CA 0.667 62.967 62.100 0.333 0.000 1.162 116 T CB 0.078 69.067 68.868 0.202 0.000 0.947 116 T HN 0.377 nan 8.240 nan 0.000 0.536 117 T N 2.776 117.553 114.554 0.373 0.000 2.971 117 T HA 0.588 4.937 4.350 -0.003 0.000 0.304 117 T C -0.132 174.739 174.700 0.285 0.000 1.038 117 T CA -0.722 61.539 62.100 0.269 0.000 1.007 117 T CB 1.528 70.519 68.868 0.206 0.000 1.055 117 T HN 0.711 nan 8.240 nan 0.000 0.451 118 A N 5.245 128.191 122.820 0.209 0.000 2.450 118 A HA 0.627 4.946 4.320 -0.003 0.000 0.255 118 A C -2.043 175.580 177.584 0.066 0.000 1.096 118 A CA -1.107 51.029 52.037 0.166 0.000 0.778 118 A CB -0.271 18.799 19.000 0.117 0.000 1.031 118 A HN 0.532 nan 8.150 nan 0.000 0.494 119 P HA 0.220 nan 4.420 nan 0.000 0.274 119 P C -0.405 176.856 177.300 -0.065 0.000 1.246 119 P CA -0.273 62.826 63.100 -0.002 0.000 0.795 119 P CB 0.873 32.523 31.700 -0.084 0.000 1.006 120 S N -0.066 115.566 115.700 -0.114 0.000 2.462 120 S HA 0.386 4.854 4.470 -0.003 0.000 0.294 120 S C -0.187 174.087 174.600 -0.543 0.000 1.144 120 S CA -0.572 57.419 58.200 -0.348 0.000 1.088 120 S CB 0.653 63.629 63.200 -0.375 0.000 1.009 120 S HN 0.177 nan 8.310 nan 0.000 0.484 121 V N 4.694 124.269 119.914 -0.565 0.000 2.409 121 V HA 0.458 4.577 4.120 -0.003 0.000 0.291 121 V C -1.430 174.413 176.094 -0.418 0.000 1.020 121 V CA -0.640 61.422 62.300 -0.396 0.000 0.848 121 V CB 0.557 32.255 31.823 -0.207 0.000 0.990 121 V HN 0.791 nan 8.190 nan 0.000 0.430 122 Y N 6.016 126.333 120.300 0.028 0.000 2.409 122 Y HA 0.602 5.151 4.550 -0.001 0.000 0.343 122 Y C -2.330 173.602 175.900 0.054 0.000 0.973 122 Y CA -3.115 55.009 58.100 0.041 0.000 1.064 122 Y CB 2.234 40.720 38.460 0.044 0.000 1.207 122 Y HN 0.411 nan 8.280 nan 0.000 0.452 123 P HA 0.338 nan 4.420 nan 0.000 0.290 123 P C -1.082 176.317 177.300 0.165 0.000 1.276 123 P CA -0.365 62.843 63.100 0.180 0.000 0.808 123 P CB 1.695 33.496 31.700 0.169 0.000 0.966 124 L N 2.578 123.892 121.223 0.151 0.000 2.313 124 L HA 0.603 4.941 4.340 -0.003 0.000 0.273 124 L C 0.518 177.415 176.870 0.045 0.000 1.028 124 L CA -0.706 54.193 54.840 0.099 0.000 0.871 124 L CB 1.133 43.249 42.059 0.095 0.000 1.242 124 L HN 0.353 nan 8.230 nan 0.000 0.434 125 A N 4.847 127.707 122.820 0.067 0.000 2.312 125 A HA 0.909 5.227 4.320 -0.003 0.000 0.326 125 A C -2.173 175.447 177.584 0.059 0.000 1.172 125 A CA -1.219 50.856 52.037 0.063 0.000 0.821 125 A CB 0.519 19.655 19.000 0.228 0.000 1.166 125 A HN 0.446 nan 8.150 nan 0.000 0.493 126 P HA 0.355 nan 4.420 nan 0.000 0.275 126 P C 0.891 178.248 177.300 0.094 0.000 1.266 126 P CA -0.038 63.092 63.100 0.050 0.000 0.793 126 P CB 0.521 32.238 31.700 0.028 0.000 1.074 127 V N -1.984 117.970 119.914 0.068 0.000 2.804 127 V HA -0.038 4.080 4.120 -0.003 0.000 0.218 127 V C 2.272 178.411 176.094 0.075 0.000 1.159 127 V CA 0.961 63.303 62.300 0.069 0.000 1.223 127 V CB -1.639 30.211 31.823 0.045 0.000 0.917 127 V HN 0.547 nan 8.190 nan 0.000 0.510 128 C N 1.969 121.302 119.300 0.055 0.000 2.395 128 C HA 0.230 4.689 4.460 -0.003 0.000 0.287 128 C C 1.591 176.625 174.990 0.073 0.000 1.281 128 C CA 1.143 60.193 59.018 0.052 0.000 1.818 128 C CB -2.269 25.494 27.740 0.038 0.000 1.990 128 C HN 1.569 nan 8.230 nan 0.000 0.516 129 G N 0.637 109.494 108.800 0.095 0.000 2.854 129 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.686 129 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.686 129 G C -0.600 174.361 174.900 0.102 0.000 1.202 129 G CA -0.177 45.008 45.100 0.142 0.000 0.878 129 G HN 0.476 nan 8.290 nan 0.000 0.583 134 T N -1.210 113.379 114.554 0.059 0.000 3.111 134 T HA 0.427 4.776 4.350 -0.003 0.000 0.284 134 T C 1.415 176.133 174.700 0.030 0.000 0.983 134 T CA 0.331 62.455 62.100 0.040 0.000 0.900 134 T CB 0.874 69.765 68.868 0.038 0.000 1.132 134 T HN 0.359 nan 8.240 nan 0.000 0.531 135 G N -0.306 108.511 108.800 0.030 0.000 3.581 135 G HA2 0.497 4.455 3.960 -0.003 0.000 0.248 135 G HA3 0.497 4.455 3.960 -0.003 0.000 0.248 135 G C 0.439 175.350 174.900 0.018 0.000 1.037 135 G CA 0.554 45.667 45.100 0.021 0.000 0.902 135 G HN 0.254 nan 8.290 nan 0.000 0.512 136 S N -1.696 114.018 115.700 0.023 0.000 1.256 136 S HA -0.176 4.292 4.470 -0.003 0.000 0.252 136 S C 0.463 175.075 174.600 0.019 0.000 0.624 136 S CA 1.015 59.227 58.200 0.019 0.000 1.010 136 S CB -1.603 61.604 63.200 0.011 0.000 1.002 136 S HN 1.444 nan 8.310 nan 0.000 0.487 137 S N 0.958 116.666 115.700 0.013 0.000 2.513 137 S HA 0.844 5.313 4.470 -0.003 0.000 0.299 137 S C -0.824 173.775 174.600 -0.002 0.000 1.087 137 S CA 0.282 58.482 58.200 0.000 0.000 1.012 137 S CB 2.062 65.253 63.200 -0.015 0.000 1.044 137 S HN 1.166 nan 8.310 nan 0.000 0.485 138 V N 2.470 122.371 119.914 -0.023 0.000 3.007 138 V HA 0.766 4.885 4.120 -0.003 0.000 0.311 138 V C -0.852 175.156 176.094 -0.144 0.000 1.120 138 V CA -0.249 62.021 62.300 -0.051 0.000 0.980 138 V CB 2.440 34.264 31.823 0.001 0.000 1.033 138 V HN 1.069 nan 8.190 nan 0.000 0.429 139 T N 6.499 120.956 114.554 -0.163 0.000 2.797 139 T HA 0.659 5.007 4.350 -0.003 0.000 0.279 139 T C -0.514 174.012 174.700 -0.289 0.000 0.991 139 T CA -0.219 61.757 62.100 -0.206 0.000 0.979 139 T CB 0.962 69.766 68.868 -0.107 0.000 0.943 139 T HN 0.537 nan 8.240 nan 0.000 0.444 140 L N 1.556 122.547 121.223 -0.387 0.000 2.271 140 L HA 0.972 5.310 4.340 -0.003 0.000 0.265 140 L C 0.629 177.382 176.870 -0.196 0.000 1.013 140 L CA -1.063 53.541 54.840 -0.393 0.000 0.820 140 L CB 1.974 43.672 42.059 -0.602 0.000 1.352 140 L HN 0.784 nan 8.230 nan 0.000 0.443 141 G N -1.042 107.763 108.800 0.009 0.000 2.682 141 G HA2 0.525 4.483 3.960 -0.003 0.000 0.290 141 G HA3 0.525 4.483 3.960 -0.003 0.000 0.290 141 G C -2.329 172.816 174.900 0.408 0.000 1.425 141 G CA -0.320 44.933 45.100 0.254 0.000 0.807 141 G HN 0.598 nan 8.290 nan 0.000 0.482 142 c N 0.057 118.891 118.600 0.391 0.000 2.535 142 c HA 0.771 5.340 4.570 -0.003 0.000 0.319 142 c C -1.161 173.034 174.090 0.175 0.000 1.171 142 c CA -0.650 55.805 56.329 0.210 0.000 1.394 142 c CB 0.509 43.025 42.510 0.009 0.000 1.990 142 c HN 0.833 nan 8.230 nan 0.000 0.466 143 L N 6.566 127.885 121.223 0.160 0.000 2.343 143 L HA 0.749 5.087 4.340 -0.003 0.000 0.278 143 L C -0.894 176.057 176.870 0.134 0.000 0.996 143 L CA -0.009 54.937 54.840 0.177 0.000 0.831 143 L CB 1.678 43.873 42.059 0.228 0.000 1.232 143 L HN 0.485 nan 8.230 nan 0.000 0.413 144 V N 5.404 125.388 119.914 0.116 0.000 2.293 144 V HA 0.469 4.587 4.120 -0.003 0.000 0.275 144 V C -0.064 176.147 176.094 0.194 0.000 1.021 144 V CA -0.608 61.740 62.300 0.079 0.000 0.815 144 V CB 0.908 32.748 31.823 0.029 0.000 1.025 144 V HN 0.732 nan 8.190 nan 0.000 0.448 145 K N 3.025 123.516 120.400 0.152 0.000 2.270 145 K HA 0.655 4.974 4.320 -0.003 0.000 0.255 145 K C 0.612 177.303 176.600 0.152 0.000 0.936 145 K CA 0.115 56.510 56.287 0.179 0.000 0.809 145 K CB 1.681 34.325 32.500 0.241 0.000 1.131 145 K HN 0.896 nan 8.250 nan 0.000 0.427 146 G N 3.369 112.232 108.800 0.105 0.000 2.326 146 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.286 146 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.286 146 G C -0.779 174.190 174.900 0.114 0.000 1.096 146 G CA 0.755 45.897 45.100 0.070 0.000 1.003 146 G HN 0.626 nan 8.290 nan 0.000 0.503 147 Y N -1.927 118.404 120.300 0.052 0.000 2.631 147 Y HA 0.909 5.459 4.550 -0.001 0.000 0.328 147 Y C -0.352 175.708 175.900 0.267 0.000 1.118 147 Y CA -2.915 55.171 58.100 -0.024 0.000 1.206 147 Y CB 1.510 39.715 38.460 -0.424 0.000 1.337 147 Y HN 0.567 nan 8.280 nan 0.000 0.515 148 F N 1.679 121.813 119.950 0.306 0.000 2.680 148 F HA 0.470 4.998 4.527 0.001 0.000 0.315 148 F C -3.010 173.067 175.800 0.461 0.000 1.099 148 F CA -1.773 56.463 58.000 0.394 0.000 1.033 148 F CB 1.867 41.001 39.000 0.224 0.000 1.285 148 F HN 0.458 nan 8.300 nan 0.000 0.457 149 P HA 0.148 nan 4.420 nan 0.000 0.293 149 P C 0.205 177.418 177.300 -0.145 0.000 1.304 149 P CA 0.143 62.774 63.100 -0.781 0.000 0.767 149 P CB 0.899 32.196 31.700 -0.671 0.000 1.247 150 E N 0.159 120.093 120.200 -0.443 0.000 2.068 150 E HA -0.134 4.214 4.350 -0.003 0.000 0.207 150 E C -1.133 175.417 176.600 -0.084 0.000 1.032 150 E CA 1.763 57.825 56.400 -0.562 0.000 0.839 150 E CB -2.218 27.183 29.700 -0.499 0.000 0.758 150 E HN 0.437 nan 8.360 nan 0.000 0.457 151 P HA 0.014 nan 4.420 nan 0.000 0.269 151 P C -0.269 176.979 177.300 -0.086 0.000 1.252 151 P CA 0.249 63.303 63.100 -0.076 0.000 0.780 151 P CB 0.732 32.386 31.700 -0.078 0.000 0.829 152 V N 1.684 121.479 119.914 -0.199 0.000 2.919 152 V HA 0.875 4.993 4.120 -0.003 0.000 0.316 152 V C -0.194 175.807 176.094 -0.156 0.000 1.077 152 V CA -0.766 61.381 62.300 -0.254 0.000 0.977 152 V CB 1.985 33.482 31.823 -0.543 0.000 1.039 152 V HN 0.569 nan 8.190 nan 0.000 0.441 153 T N 2.291 116.760 114.554 -0.141 0.000 2.829 153 T HA 0.784 5.132 4.350 -0.003 0.000 0.280 153 T C -0.701 173.915 174.700 -0.140 0.000 0.999 153 T CA -0.494 61.538 62.100 -0.112 0.000 0.983 153 T CB 1.491 70.304 68.868 -0.091 0.000 0.968 153 T HN 1.090 nan 8.240 nan 0.000 0.446 163 S N -0.482 115.245 115.700 0.044 0.000 3.561 163 S HA -0.143 4.326 4.470 -0.003 0.000 0.318 163 S C 1.260 175.874 174.600 0.024 0.000 1.181 163 S CA 1.744 59.954 58.200 0.016 0.000 0.916 163 S CB -1.429 61.781 63.200 0.016 0.000 0.966 163 S HN 1.166 nan 8.310 nan 0.000 0.550 164 G N -0.829 107.999 108.800 0.047 0.000 2.175 164 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.244 164 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.244 164 G C 0.816 175.752 174.900 0.059 0.000 0.982 164 G CA 0.704 45.834 45.100 0.050 0.000 0.641 164 G HN 0.805 nan 8.290 nan 0.000 0.527 165 S N -0.316 115.424 115.700 0.066 0.000 2.406 165 S HA 0.193 4.662 4.470 -0.003 0.000 0.228 165 S C 1.137 175.772 174.600 0.058 0.000 1.020 165 S CA 0.579 58.812 58.200 0.055 0.000 0.965 165 S CB -0.044 63.188 63.200 0.053 0.000 0.798 165 S HN 0.478 nan 8.310 nan 0.000 0.488 166 L N 2.313 123.592 121.223 0.093 0.000 2.268 166 L HA 0.268 4.606 4.340 -0.003 0.000 0.289 166 L C 0.927 177.843 176.870 0.077 0.000 1.064 166 L CA -0.471 54.409 54.840 0.066 0.000 0.824 166 L CB 1.071 43.165 42.059 0.058 0.000 1.202 166 L HN 0.222 nan 8.230 nan 0.000 0.433 167 S N -0.392 115.325 115.700 0.028 0.000 2.748 167 S HA 0.132 4.600 4.470 -0.003 0.000 0.241 167 S C 0.823 175.407 174.600 -0.026 0.000 1.064 167 S CA -0.338 57.873 58.200 0.019 0.000 0.892 167 S CB 0.257 63.465 63.200 0.012 0.000 0.810 167 S HN 0.453 nan 8.310 nan 0.000 0.555 168 S N 1.349 117.020 115.700 -0.048 0.000 2.592 168 S HA 0.626 5.094 4.470 -0.003 0.000 0.271 168 S C 0.735 175.251 174.600 -0.139 0.000 1.326 168 S CA 0.122 58.272 58.200 -0.083 0.000 1.024 168 S CB 0.429 63.591 63.200 -0.064 0.000 0.921 168 S HN 1.181 nan 8.310 nan 0.000 0.527 172 H N 1.924 120.935 119.070 -0.097 0.000 2.860 172 H HA 0.512 5.066 4.556 -0.003 0.000 0.312 172 H C -0.527 174.598 175.328 -0.339 0.000 0.995 172 H CA -0.387 55.489 56.048 -0.287 0.000 1.311 172 H CB 2.103 31.634 29.762 -0.384 0.000 1.478 172 H HN 0.556 nan 8.280 nan 0.000 0.508 173 T N 5.325 119.777 114.554 -0.170 0.000 2.770 173 T HA 0.273 4.622 4.350 -0.003 0.000 0.297 173 T C 0.257 174.858 174.700 -0.165 0.000 0.997 173 T CA -0.479 61.585 62.100 -0.060 0.000 0.949 173 T CB -0.249 68.644 68.868 0.041 0.000 0.941 173 T HN 0.171 nan 8.240 nan 0.000 0.457 174 F N 4.302 124.322 119.950 0.117 0.000 2.429 174 F HA 0.349 4.876 4.527 -0.001 0.000 0.348 174 F C -1.629 174.222 175.800 0.085 0.000 1.109 174 F CA -2.488 55.564 58.000 0.087 0.000 1.232 174 F CB -0.079 38.966 39.000 0.075 0.000 1.157 174 F HN 0.330 nan 8.300 nan 0.000 0.564 175 P HA 0.090 nan 4.420 nan 0.000 0.265 175 P C -0.636 176.779 177.300 0.193 0.000 1.193 175 P CA -0.169 63.032 63.100 0.167 0.000 0.765 175 P CB 0.399 32.181 31.700 0.137 0.000 0.823 176 A N 3.017 125.946 122.820 0.182 0.000 2.448 176 A HA 0.341 4.659 4.320 -0.003 0.000 0.239 176 A C -0.166 177.556 177.584 0.230 0.000 1.080 176 A CA 0.097 52.265 52.037 0.218 0.000 0.779 176 A CB 0.097 19.223 19.000 0.210 0.000 1.026 176 A HN 0.393 nan 8.150 nan 0.000 0.499 177 V N 2.130 122.172 119.914 0.215 0.000 2.638 177 V HA 0.382 4.501 4.120 -0.003 0.000 0.306 177 V C -0.620 175.505 176.094 0.053 0.000 1.052 177 V CA -0.530 61.854 62.300 0.140 0.000 0.885 177 V CB 1.525 33.392 31.823 0.073 0.000 0.999 177 V HN 0.852 nan 8.190 nan 0.000 0.424 178 L N 4.522 125.704 121.223 -0.068 0.000 2.289 178 L HA 0.657 4.995 4.340 -0.003 0.000 0.285 178 L C -0.350 176.397 176.870 -0.205 0.000 1.049 178 L CA 0.617 55.228 54.840 -0.380 0.000 0.804 178 L CB 1.252 42.950 42.059 -0.601 0.000 1.195 178 L HN 0.827 nan 8.230 nan 0.000 0.428 179 Q N 3.455 123.131 119.800 -0.206 0.000 2.289 179 Q HA 0.603 4.942 4.340 -0.003 0.000 0.270 179 Q C -0.716 175.199 176.000 -0.142 0.000 1.038 179 Q CA -0.411 55.312 55.803 -0.133 0.000 0.812 179 Q CB 1.693 30.382 28.738 -0.081 0.000 1.300 179 Q HN 1.000 nan 8.270 nan 0.000 0.427 184 L N 0.895 121.992 121.223 -0.210 0.000 2.408 184 L HA 0.482 4.820 4.340 -0.003 0.000 0.268 184 L C -0.850 175.878 176.870 -0.236 0.000 0.986 184 L CA -0.922 53.846 54.840 -0.120 0.000 0.820 184 L CB 1.821 43.843 42.059 -0.062 0.000 1.303 184 L HN -0.168 nan 8.230 nan 0.000 0.411 185 Y N 0.730 120.854 120.300 -0.292 0.000 2.320 185 Y HA 0.439 4.989 4.550 0.001 0.000 0.324 185 Y C 0.506 176.146 175.900 -0.435 0.000 1.190 185 Y CA -0.114 57.690 58.100 -0.494 0.000 1.215 185 Y CB 1.886 39.716 38.460 -1.050 0.000 1.221 185 Y HN 0.380 nan 8.280 nan 0.000 0.486 186 T N 4.427 118.966 114.554 -0.025 0.000 2.861 186 T HA 0.597 4.945 4.350 -0.003 0.000 0.287 186 T C -1.356 173.444 174.700 0.166 0.000 1.003 186 T CA -0.665 61.481 62.100 0.077 0.000 0.977 186 T CB 1.191 70.100 68.868 0.068 0.000 0.996 186 T HN 0.531 nan 8.240 nan 0.000 0.448 187 L N 2.331 123.699 121.223 0.243 0.000 2.327 187 L HA 0.930 5.268 4.340 -0.003 0.000 0.258 187 L C -0.819 176.176 176.870 0.208 0.000 1.024 187 L CA -0.382 54.605 54.840 0.245 0.000 0.825 187 L CB 2.109 44.346 42.059 0.297 0.000 1.386 187 L HN 0.825 nan 8.230 nan 0.000 0.417 188 S N 0.989 116.834 115.700 0.242 0.000 2.596 188 S HA 0.824 5.293 4.470 -0.003 0.000 0.270 188 S C -1.146 173.698 174.600 0.407 0.000 1.155 188 S CA -0.515 57.841 58.200 0.259 0.000 0.827 188 S CB 1.673 64.980 63.200 0.178 0.000 1.130 188 S HN 0.856 nan 8.310 nan 0.000 0.467 189 S N 0.411 116.357 115.700 0.410 0.000 2.537 189 S HA 0.788 5.256 4.470 -0.003 0.000 0.270 189 S C -1.218 173.699 174.600 0.528 0.000 1.142 189 S CA -0.130 58.366 58.200 0.493 0.000 0.870 189 S CB 1.429 64.883 63.200 0.424 0.000 1.112 189 S HN 1.801 nan 8.310 nan 0.000 0.466 190 S N 1.864 117.817 115.700 0.421 0.000 2.536 190 S HA 0.867 5.336 4.470 -0.003 0.000 0.298 190 S C -0.876 173.620 174.600 -0.172 0.000 1.083 190 S CA -0.664 57.637 58.200 0.168 0.000 0.995 190 S CB 1.307 64.646 63.200 0.232 0.000 1.058 190 S HN 1.122 nan 8.310 nan 0.000 0.488 191 V N 0.578 120.159 119.914 -0.554 0.000 2.531 191 V HA 0.675 4.794 4.120 -0.003 0.000 0.301 191 V C -0.324 175.487 176.094 -0.471 0.000 1.034 191 V CA -0.621 61.223 62.300 -0.761 0.000 0.865 191 V CB 1.187 32.216 31.823 -1.324 0.000 0.995 191 V HN 0.947 nan 8.190 nan 0.000 0.424 192 T N 4.626 118.976 114.554 -0.340 0.000 2.770 192 T HA 0.706 5.055 4.350 -0.003 0.000 0.283 192 T C -0.037 174.544 174.700 -0.198 0.000 0.988 192 T CA -0.389 61.572 62.100 -0.231 0.000 0.957 192 T CB 1.436 70.215 68.868 -0.148 0.000 0.930 192 T HN 1.045 nan 8.240 nan 0.000 0.443 193 V N 0.848 120.663 119.914 -0.165 0.000 3.164 193 V HA 0.751 4.870 4.120 -0.003 0.000 0.313 193 V C 0.103 176.171 176.094 -0.043 0.000 1.188 193 V CA -1.096 61.144 62.300 -0.101 0.000 1.058 193 V CB 1.432 33.205 31.823 -0.083 0.000 1.110 193 V HN 0.681 nan 8.190 nan 0.000 0.453 194 T N 1.749 116.296 114.554 -0.011 0.000 2.901 194 T HA 0.207 4.555 4.350 -0.003 0.000 0.301 194 T C 1.446 176.176 174.700 0.051 0.000 1.012 194 T CA 0.528 62.636 62.100 0.014 0.000 1.135 194 T CB 1.074 69.950 68.868 0.014 0.000 0.936 194 T HN 0.997 nan 8.240 nan 0.000 0.539 195 S N 2.543 118.276 115.700 0.056 0.000 2.383 195 S HA -0.115 4.353 4.470 -0.003 0.000 0.229 195 S C 1.588 176.240 174.600 0.087 0.000 1.030 195 S CA 0.745 58.998 58.200 0.090 0.000 1.002 195 S CB -0.447 62.793 63.200 0.066 0.000 0.829 195 S HN 0.897 nan 8.310 nan 0.000 0.467 199 W N 5.489 126.784 121.300 -0.009 0.000 2.551 199 W HA 0.652 5.310 4.660 -0.003 0.000 0.330 199 W C -2.802 173.717 176.519 -0.000 0.000 1.063 199 W CA -1.941 55.403 57.345 -0.002 0.000 1.222 199 W CB 1.313 30.767 29.460 -0.010 0.000 1.349 199 W HN 0.056 nan 8.180 nan 0.000 0.536 203 Q N 2.239 122.029 119.800 -0.017 0.000 2.230 203 Q HA 0.568 4.906 4.340 -0.003 0.000 0.253 203 Q C -0.373 175.686 176.000 0.098 0.000 0.919 203 Q CA -0.250 55.577 55.803 0.039 0.000 0.908 203 Q CB 1.757 30.534 28.738 0.066 0.000 1.245 203 Q HN 0.428 nan 8.270 nan 0.000 0.437 204 S N 2.502 118.263 115.700 0.102 0.000 2.564 204 S HA 0.357 4.825 4.470 -0.003 0.000 0.278 204 S C -0.268 174.477 174.600 0.241 0.000 1.333 204 S CA -0.368 57.930 58.200 0.164 0.000 1.048 204 S CB 0.267 63.537 63.200 0.116 0.000 0.900 204 S HN 0.505 nan 8.310 nan 0.000 0.505 205 I N 3.249 124.029 120.570 0.351 0.000 2.466 205 I HA 0.387 4.556 4.170 -0.003 0.000 0.289 205 I C 0.085 176.399 176.117 0.328 0.000 1.026 205 I CA -0.258 61.227 61.300 0.308 0.000 1.078 205 I CB 2.397 40.527 38.000 0.216 0.000 1.249 205 I HN 0.713 nan 8.210 nan 0.000 0.429 209 N N 3.851 122.334 118.700 -0.363 0.000 2.485 209 N HA 0.578 5.317 4.740 -0.003 0.000 0.243 209 N C -0.788 174.581 175.510 -0.234 0.000 0.987 209 N CA -0.448 52.470 53.050 -0.220 0.000 0.940 209 N CB 1.653 40.052 38.487 -0.147 0.000 1.122 209 N HN 0.445 nan 8.380 nan 0.000 0.509 210 V N 1.287 121.085 119.914 -0.193 0.000 2.448 210 V HA 0.816 4.934 4.120 -0.003 0.000 0.295 210 V C -0.244 175.767 176.094 -0.138 0.000 1.025 210 V CA -0.772 61.417 62.300 -0.184 0.000 0.859 210 V CB 1.315 33.025 31.823 -0.189 0.000 0.988 210 V HN 0.739 nan 8.190 nan 0.000 0.431 211 A N 3.039 125.779 122.820 -0.133 0.000 2.371 211 A HA 0.679 4.997 4.320 -0.003 0.000 0.311 211 A C -0.721 176.814 177.584 -0.080 0.000 1.068 211 A CA -0.510 51.469 52.037 -0.095 0.000 0.744 211 A CB 1.005 19.953 19.000 -0.086 0.000 1.239 211 A HN 0.980 nan 8.150 nan 0.000 0.435 212 H N 4.423 123.383 119.070 -0.183 0.000 2.530 212 H HA 0.265 4.820 4.556 -0.002 0.000 0.246 212 H C -2.097 173.159 175.328 -0.121 0.000 1.346 212 H CA -2.072 53.856 56.048 -0.199 0.000 1.424 212 H CB 1.196 30.834 29.762 -0.207 0.000 1.445 212 H HN 0.383 nan 8.280 nan 0.000 0.511 213 P HA -0.204 nan 4.420 nan 0.000 0.216 213 P C 1.436 178.547 177.300 -0.314 0.000 1.154 213 P CA 1.816 64.783 63.100 -0.221 0.000 0.865 213 P CB 0.158 31.759 31.700 -0.166 0.000 0.789 214 A N -0.248 122.247 122.820 -0.541 0.000 2.024 214 A HA -0.157 4.162 4.320 -0.003 0.000 0.220 214 A C 2.059 179.454 177.584 -0.315 0.000 1.164 214 A CA 2.223 54.002 52.037 -0.429 0.000 0.643 214 A CB -1.225 17.509 19.000 -0.442 0.000 0.806 214 A HN 0.390 nan 8.150 nan 0.000 0.451 215 S N -1.228 114.247 115.700 -0.375 0.000 2.559 215 S HA 0.243 4.712 4.470 -0.003 0.000 0.226 215 S C 0.660 175.230 174.600 -0.050 0.000 1.000 215 S CA 0.795 58.949 58.200 -0.076 0.000 0.948 215 S CB -0.526 62.765 63.200 0.151 0.000 0.870 215 S HN 1.762 nan 8.310 nan 0.000 0.497 216 S N -0.006 115.632 115.700 -0.104 0.000 3.559 216 S HA -0.177 4.292 4.470 -0.003 0.000 0.369 216 S C -0.038 174.543 174.600 -0.032 0.000 0.987 216 S CA 0.786 58.946 58.200 -0.067 0.000 1.187 216 S CB -2.814 60.357 63.200 -0.048 0.000 0.914 216 S HN 0.558 nan 8.310 nan 0.000 0.480 217 T N 2.208 116.754 114.554 -0.013 0.000 2.799 217 T HA 0.566 4.914 4.350 -0.003 0.000 0.286 217 T C -0.127 174.558 174.700 -0.024 0.000 0.973 217 T CA -0.520 61.582 62.100 0.003 0.000 1.035 217 T CB 1.358 70.255 68.868 0.047 0.000 0.932 217 T HN 0.513 nan 8.240 nan 0.000 0.469 218 K N 3.561 123.940 120.400 -0.035 0.000 2.613 218 K HA 0.551 4.869 4.320 -0.003 0.000 0.248 218 K C -1.904 174.665 176.600 -0.052 0.000 0.959 218 K CA -0.506 55.752 56.287 -0.049 0.000 0.855 218 K CB 1.347 33.821 32.500 -0.043 0.000 1.143 218 K HN 0.386 nan 8.250 nan 0.000 0.437 219 V N 3.670 123.541 119.914 -0.071 0.000 2.588 219 V HA 0.293 4.411 4.120 -0.003 0.000 0.304 219 V C -0.943 175.103 176.094 -0.080 0.000 1.042 219 V CA -0.845 61.412 62.300 -0.072 0.000 0.877 219 V CB 1.949 33.720 31.823 -0.087 0.000 0.996 219 V HN 0.698 nan 8.190 nan 0.000 0.425 220 D N 4.558 124.925 120.400 -0.056 0.000 2.493 220 D HA 0.273 4.911 4.640 -0.003 0.000 0.235 220 D C -0.309 175.975 176.300 -0.026 0.000 1.117 220 D CA -0.573 53.399 54.000 -0.048 0.000 0.930 220 D CB 1.234 42.019 40.800 -0.025 0.000 1.010 220 D HN 0.186 nan 8.370 nan 0.000 0.514 221 K N 1.683 122.059 120.400 -0.040 0.000 2.264 221 K HA 0.168 4.487 4.320 -0.003 0.000 0.277 221 K C 0.231 176.864 176.600 0.054 0.000 1.067 221 K CA -0.461 55.827 56.287 0.001 0.000 0.900 221 K CB 1.492 33.983 32.500 -0.015 0.000 1.124 221 K HN 0.187 nan 8.250 nan 0.000 0.469 222 K N 4.815 125.267 120.400 0.087 0.000 2.349 222 K HA 0.124 4.442 4.320 -0.003 0.000 0.288 222 K C 0.176 176.892 176.600 0.193 0.000 1.058 222 K CA -0.451 55.922 56.287 0.142 0.000 0.953 222 K CB 0.430 33.002 32.500 0.119 0.000 0.997 222 K HN 0.285 nan 8.250 nan 0.000 0.477 227 P HA 0.274 nan 4.420 nan 0.000 0.274 227 P C -0.372 176.991 177.300 0.105 0.000 1.237 227 P CA -0.233 62.929 63.100 0.103 0.000 0.793 227 P CB 0.985 32.461 31.700 -0.374 0.000 0.977 228 R N 0.000 120.581 120.500 0.135 0.000 2.786 228 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 228 R CA 0.000 56.154 56.100 0.090 0.000 0.921 228 R CB 0.000 30.330 30.300 0.050 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535