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 2gfb_1_F DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTAMY YcARGDYYGG DATA SEQUENCE AYWGQGTLVT VSAXKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.829 40.800 0.049 0.000 0.688 2 V N 1.391 121.293 119.914 -0.020 0.000 2.775 2 V HA 0.606 4.725 4.120 -0.002 0.000 0.299 2 V C -0.149 175.963 176.094 0.031 0.000 1.062 2 V CA 0.081 62.371 62.300 -0.018 0.000 1.063 2 V CB 1.601 33.255 31.823 -0.281 0.000 0.994 2 V HN 0.446 nan 8.190 nan 0.000 0.483 3 K N 3.771 124.198 120.400 0.046 0.000 2.378 3 K HA 0.717 5.036 4.320 -0.002 0.000 0.252 3 K C -2.046 174.573 176.600 0.032 0.000 0.931 3 K CA -0.946 55.346 56.287 0.008 0.000 0.794 3 K CB 1.824 34.301 32.500 -0.038 0.000 1.181 3 K HN 0.682 nan 8.250 nan 0.000 0.425 4 L N 4.147 125.376 121.223 0.011 0.000 2.491 4 L HA 0.343 4.682 4.340 -0.002 0.000 0.267 4 L C -1.393 175.482 176.870 0.009 0.000 0.971 4 L CA -0.545 54.308 54.840 0.023 0.000 0.857 4 L CB 2.000 44.078 42.059 0.032 0.000 1.226 4 L HN 0.351 nan 8.230 nan 0.000 0.408 5 V N 3.359 123.275 119.914 0.003 0.000 2.313 5 V HA 0.427 4.546 4.120 -0.002 0.000 0.278 5 V C 0.078 176.260 176.094 0.147 0.000 1.017 5 V CA -0.880 61.451 62.300 0.051 0.000 0.823 5 V CB 1.207 33.026 31.823 -0.008 0.000 1.010 5 V HN 0.632 nan 8.190 nan 0.000 0.443 6 E N 2.644 122.974 120.200 0.217 0.000 2.383 6 E HA 0.498 4.847 4.350 -0.002 0.000 0.264 6 E C 0.448 177.232 176.600 0.306 0.000 1.050 6 E CA 0.119 56.691 56.400 0.288 0.000 0.896 6 E CB 0.967 30.858 29.700 0.318 0.000 0.982 6 E HN 0.836 nan 8.360 nan 0.000 0.424 7 S N -0.056 115.795 115.700 0.251 0.000 2.530 7 S HA 0.282 4.751 4.470 -0.002 0.000 0.203 7 S C 0.535 175.180 174.600 0.074 0.000 0.787 7 S CA -0.293 58.005 58.200 0.163 0.000 1.015 7 S CB -0.067 63.250 63.200 0.195 0.000 1.687 7 S HN 0.511 nan 8.310 nan 0.000 0.484 8 G N 1.556 110.379 108.800 0.038 0.000 2.789 8 G HA2 0.549 4.508 3.960 -0.002 0.000 0.207 8 G HA3 0.549 4.508 3.960 -0.002 0.000 0.207 8 G C 1.043 175.895 174.900 -0.079 0.000 1.153 8 G CA 0.296 45.376 45.100 -0.034 0.000 0.847 8 G HN 1.332 nan 8.290 nan 0.000 0.615 9 G N -0.165 108.578 108.800 -0.096 0.000 3.501 9 G HA2 0.400 4.359 3.960 -0.002 0.000 0.293 9 G HA3 0.400 4.359 3.960 -0.002 0.000 0.293 9 G C 0.544 175.384 174.900 -0.101 0.000 0.790 9 G CA 0.481 45.521 45.100 -0.099 0.000 1.092 9 G HN 1.749 nan 8.290 nan 0.000 0.373 10 G N -0.552 108.194 108.800 -0.090 0.000 2.368 10 G HA2 0.406 4.365 3.960 -0.002 0.000 0.302 10 G HA3 0.406 4.365 3.960 -0.002 0.000 0.302 10 G C -0.658 174.209 174.900 -0.056 0.000 1.329 10 G CA -0.461 44.588 45.100 -0.084 0.000 0.935 10 G HN 1.151 nan 8.290 nan 0.000 0.590 11 L N 0.112 121.317 121.223 -0.031 0.000 2.426 11 L HA 0.588 4.927 4.340 -0.002 0.000 0.271 11 L C -0.146 176.736 176.870 0.019 0.000 1.169 11 L CA -0.323 54.534 54.840 0.029 0.000 0.836 11 L CB 0.938 43.055 42.059 0.096 0.000 1.112 11 L HN 0.446 nan 8.230 nan 0.000 0.465 12 V N 3.755 123.692 119.914 0.038 0.000 2.733 12 V HA 0.255 4.374 4.120 -0.002 0.000 0.306 12 V C -0.418 175.700 176.094 0.040 0.000 1.084 12 V CA -0.987 61.320 62.300 0.012 0.000 0.905 12 V CB 1.860 33.666 31.823 -0.028 0.000 1.010 12 V HN 0.648 nan 8.190 nan 0.000 0.424 13 Q N 4.791 124.607 119.800 0.027 0.000 2.332 13 Q HA 0.254 4.593 4.340 -0.002 0.000 0.263 13 Q C -2.283 173.732 176.000 0.024 0.000 0.979 13 Q CA -1.426 54.395 55.803 0.030 0.000 0.885 13 Q CB 1.375 30.123 28.738 0.015 0.000 1.218 13 Q HN 0.447 nan 8.270 nan 0.000 0.405 14 P HA -0.099 nan 4.420 nan 0.000 0.266 14 P C 0.616 177.927 177.300 0.019 0.000 1.193 14 P CA 0.990 64.108 63.100 0.031 0.000 0.770 14 P CB 0.538 32.258 31.700 0.034 0.000 0.836 15 G N 1.183 109.995 108.800 0.019 0.000 2.320 15 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.242 15 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.242 15 G C 0.637 175.535 174.900 -0.003 0.000 1.033 15 G CA 0.178 45.284 45.100 0.011 0.000 0.620 15 G HN 0.904 nan 8.290 nan 0.000 0.517 16 G N 0.087 108.881 108.800 -0.009 0.000 2.631 16 G HA2 0.603 4.562 3.960 -0.002 0.000 0.271 16 G HA3 0.603 4.562 3.960 -0.002 0.000 0.271 16 G C 0.485 175.354 174.900 -0.053 0.000 1.302 16 G CA 1.312 46.395 45.100 -0.028 0.000 1.002 16 G HN 1.797 nan 8.290 nan 0.000 0.519 17 S N -1.431 114.222 115.700 -0.078 0.000 2.709 17 S HA 0.903 5.372 4.470 -0.002 0.000 0.302 17 S C -0.534 173.973 174.600 -0.154 0.000 1.127 17 S CA -0.908 57.217 58.200 -0.125 0.000 0.905 17 S CB 2.728 65.858 63.200 -0.116 0.000 1.151 17 S HN 0.687 nan 8.310 nan 0.000 0.510 18 R N -0.004 120.365 120.500 -0.219 0.000 2.690 18 R HA 0.470 4.809 4.340 -0.002 0.000 0.269 18 R C -2.014 174.124 176.300 -0.271 0.000 1.037 18 R CA -0.575 55.388 56.100 -0.229 0.000 0.877 18 R CB 1.946 32.083 30.300 -0.271 0.000 1.255 18 R HN 0.923 nan 8.270 nan 0.000 0.467 19 K N 2.905 123.175 120.400 -0.217 0.000 2.640 19 K HA 0.429 4.748 4.320 -0.002 0.000 0.245 19 K C -0.767 175.761 176.600 -0.120 0.000 0.962 19 K CA -0.439 55.738 56.287 -0.183 0.000 0.896 19 K CB 0.879 33.303 32.500 -0.127 0.000 1.147 19 K HN 0.447 nan 8.250 nan 0.000 0.445 20 L N 1.975 123.078 121.223 -0.199 0.000 2.439 20 L HA 0.461 4.800 4.340 -0.002 0.000 0.261 20 L C 0.009 176.984 176.870 0.175 0.000 1.153 20 L CA -0.635 54.134 54.840 -0.118 0.000 0.808 20 L CB 1.643 43.435 42.059 -0.445 0.000 1.126 20 L HN 0.630 nan 8.230 nan 0.000 0.460 21 S N -0.377 115.480 115.700 0.261 0.000 2.595 21 S HA 0.520 4.989 4.470 -0.002 0.000 0.281 21 S C -1.325 173.434 174.600 0.266 0.000 1.117 21 S CA -0.617 57.726 58.200 0.239 0.000 0.873 21 S CB 2.152 65.459 63.200 0.180 0.000 1.108 21 S HN 0.719 nan 8.310 nan 0.000 0.477 22 c N 2.485 121.127 118.600 0.069 0.000 2.679 22 c HA 0.766 5.335 4.570 -0.002 0.000 0.354 22 c C -0.113 173.903 174.090 -0.125 0.000 1.067 22 c CA -0.454 55.880 56.329 0.007 0.000 1.317 22 c CB -0.983 41.449 42.510 -0.130 0.000 1.843 22 c HN 0.999 nan 8.230 nan 0.000 0.459 23 A N 4.880 127.644 122.820 -0.093 0.000 2.343 23 A HA 0.681 5.000 4.320 -0.002 0.000 0.305 23 A C 0.597 178.088 177.584 -0.155 0.000 1.308 23 A CA 0.373 52.309 52.037 -0.169 0.000 0.949 23 A CB 0.062 18.997 19.000 -0.108 0.000 1.148 23 A HN 1.844 nan 8.150 nan 0.000 0.545 24 A N 3.244 125.908 122.820 -0.260 0.000 2.331 24 A HA 0.732 5.051 4.320 -0.002 0.000 0.283 24 A C 0.484 177.931 177.584 -0.228 0.000 1.142 24 A CA 0.221 52.186 52.037 -0.119 0.000 0.812 24 A CB 0.213 19.198 19.000 -0.025 0.000 1.074 24 A HN 1.712 nan 8.150 nan 0.000 0.497 25 S N 0.177 115.841 115.700 -0.061 0.000 2.596 25 S HA 0.768 5.237 4.470 -0.002 0.000 0.270 25 S C 0.430 175.059 174.600 0.049 0.000 1.155 25 S CA -0.061 58.073 58.200 -0.111 0.000 0.827 25 S CB 1.209 64.347 63.200 -0.103 0.000 1.130 25 S HN 2.502 nan 8.310 nan 0.000 0.467 26 G N -0.009 108.792 108.800 0.002 0.000 2.195 26 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.246 26 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.246 26 G C -0.225 174.761 174.900 0.144 0.000 0.984 26 G CA 0.595 45.735 45.100 0.067 0.000 0.633 26 G HN 1.857 nan 8.290 nan 0.000 0.525 27 F N -1.637 118.239 119.950 -0.124 0.000 2.754 27 F HA 0.779 5.305 4.527 -0.002 0.000 0.320 27 F C -0.132 175.651 175.800 -0.028 0.000 1.156 27 F CA -1.038 56.883 58.000 -0.132 0.000 0.950 27 F CB 0.537 39.344 39.000 -0.321 0.000 1.388 27 F HN -0.029 nan 8.300 nan 0.000 0.485 28 T N 3.048 117.635 114.554 0.055 0.000 2.992 28 T HA 0.118 4.467 4.350 -0.002 0.000 0.299 28 T C 0.722 175.447 174.700 0.043 0.000 1.027 28 T CA -0.020 62.103 62.100 0.038 0.000 1.001 28 T CB -0.617 68.358 68.868 0.178 0.000 1.005 28 T HN 0.562 nan 8.240 nan 0.000 0.599 29 F N 3.633 123.268 119.950 -0.526 0.000 2.063 29 F HA -0.254 4.272 4.527 -0.002 0.000 0.298 29 F C 2.506 178.297 175.800 -0.015 0.000 1.109 29 F CA 2.269 60.001 58.000 -0.446 0.000 1.212 29 F CB -0.539 38.191 39.000 -0.450 0.000 0.973 29 F HN 0.555 nan 8.300 nan 0.000 0.480 30 S N -1.332 114.398 115.700 0.051 0.000 2.528 30 S HA -0.129 4.340 4.470 -0.002 0.000 0.244 30 S C 1.525 176.108 174.600 -0.029 0.000 0.982 30 S CA 1.083 59.272 58.200 -0.018 0.000 0.953 30 S CB -0.799 62.423 63.200 0.036 0.000 0.754 30 S HN 0.383 nan 8.310 nan 0.000 0.529 31 S N 0.013 115.755 115.700 0.069 0.000 2.539 31 S HA 0.452 4.921 4.470 -0.002 0.000 0.221 31 S C -0.394 174.086 174.600 -0.200 0.000 0.987 31 S CA -0.578 57.582 58.200 -0.067 0.000 0.929 31 S CB -0.103 63.025 63.200 -0.120 0.000 0.832 31 S HN 0.466 nan 8.310 nan 0.000 0.492 32 F N 1.424 121.311 119.950 -0.105 0.000 2.551 32 F HA 0.669 5.195 4.527 -0.002 0.000 0.316 32 F C 0.874 176.543 175.800 -0.217 0.000 1.089 32 F CA -1.147 56.798 58.000 -0.091 0.000 0.915 32 F CB 1.040 40.057 39.000 0.028 0.000 1.186 32 F HN 0.060 nan 8.300 nan 0.000 0.456 33 G N 2.413 111.221 108.800 0.013 0.000 2.599 33 G HA2 0.561 4.520 3.960 -0.002 0.000 0.264 33 G HA3 0.561 4.520 3.960 -0.002 0.000 0.264 33 G C -0.608 174.151 174.900 -0.236 0.000 1.200 33 G CA -0.523 44.447 45.100 -0.217 0.000 0.896 33 G HN 0.390 nan 8.290 nan 0.000 0.536 34 M N -0.631 118.687 119.600 -0.470 0.000 2.631 34 M HA 0.445 4.924 4.480 -0.002 0.000 0.288 34 M C -1.094 174.999 176.300 -0.345 0.000 1.260 34 M CA -0.662 54.438 55.300 -0.333 0.000 0.842 34 M CB 2.099 34.543 32.600 -0.259 0.000 1.743 34 M HN 0.677 nan 8.290 nan 0.000 0.461 35 H N -1.708 117.344 119.070 -0.030 0.000 2.865 35 H HA 0.561 5.116 4.556 -0.002 0.000 0.372 35 H C -1.766 173.532 175.328 -0.049 0.000 1.173 35 H CA -0.305 55.828 56.048 0.143 0.000 1.147 35 H CB 2.128 32.045 29.762 0.258 0.000 1.805 35 H HN 0.595 nan 8.280 nan 0.000 0.553 36 W N 1.681 123.145 121.300 0.274 0.000 2.600 36 W HA 0.600 5.259 4.660 -0.001 0.000 0.325 36 W C -1.196 175.423 176.519 0.165 0.000 1.034 36 W CA -0.500 56.976 57.345 0.219 0.000 1.226 36 W CB 1.758 31.337 29.460 0.198 0.000 1.379 36 W HN 0.225 nan 8.180 nan 0.000 0.466 37 V N 4.168 124.390 119.914 0.513 0.000 2.914 37 V HA 0.667 4.786 4.120 -0.002 0.000 0.314 37 V C -0.429 175.861 176.094 0.326 0.000 1.084 37 V CA -1.141 61.388 62.300 0.382 0.000 0.963 37 V CB 2.258 34.330 31.823 0.415 0.000 1.025 37 V HN 0.610 nan 8.190 nan 0.000 0.432 38 R N 2.190 122.763 120.500 0.121 0.000 2.855 38 R HA 0.828 5.167 4.340 -0.002 0.000 0.266 38 R C -1.167 175.138 176.300 0.008 0.000 1.034 38 R CA -0.965 55.033 56.100 -0.171 0.000 0.944 38 R CB 1.879 31.742 30.300 -0.729 0.000 1.219 38 R HN 0.584 nan 8.270 nan 0.000 0.474 39 Q N 1.230 121.024 119.800 -0.011 0.000 2.309 39 Q HA 0.529 4.868 4.340 -0.002 0.000 0.254 39 Q C -1.444 174.580 176.000 0.040 0.000 0.938 39 Q CA -0.631 55.215 55.803 0.072 0.000 0.789 39 Q CB 2.176 31.024 28.738 0.183 0.000 1.313 39 Q HN 0.878 nan 8.270 nan 0.000 0.438 40 A N 5.111 127.952 122.820 0.036 0.000 2.406 40 A HA 0.366 4.685 4.320 -0.002 0.000 0.243 40 A C -1.850 175.774 177.584 0.066 0.000 1.082 40 A CA -0.921 51.146 52.037 0.050 0.000 0.786 40 A CB -0.110 18.921 19.000 0.052 0.000 1.029 40 A HN 0.752 nan 8.150 nan 0.000 0.495 41 P HA -0.211 nan 4.420 nan 0.000 0.210 41 P C 0.442 177.785 177.300 0.073 0.000 1.151 41 P CA 1.903 65.052 63.100 0.081 0.000 0.949 41 P CB 0.106 31.861 31.700 0.091 0.000 0.786 42 E N -1.114 119.126 120.200 0.066 0.000 2.349 42 E HA 0.129 4.478 4.350 -0.002 0.000 0.201 42 E C 0.065 176.694 176.600 0.049 0.000 1.087 42 E CA 0.053 56.487 56.400 0.056 0.000 1.128 42 E CB -0.075 29.657 29.700 0.053 0.000 1.188 42 E HN 0.277 nan 8.360 nan 0.000 0.445 43 K N -0.697 119.734 120.400 0.051 0.000 2.395 43 K HA 0.559 4.878 4.320 -0.002 0.000 0.245 43 K C 0.264 176.892 176.600 0.046 0.000 1.017 43 K CA -0.975 55.339 56.287 0.045 0.000 0.852 43 K CB 1.843 34.370 32.500 0.045 0.000 1.311 43 K HN 0.082 nan 8.250 nan 0.000 0.452 44 G N 0.367 109.190 108.800 0.039 0.000 2.532 44 G HA2 0.394 4.353 3.960 -0.002 0.000 0.291 44 G HA3 0.394 4.353 3.960 -0.002 0.000 0.291 44 G C -0.183 174.745 174.900 0.047 0.000 1.349 44 G CA -0.853 44.269 45.100 0.035 0.000 1.038 44 G HN 0.362 nan 8.290 nan 0.000 0.518 45 L N -0.128 121.120 121.223 0.041 0.000 2.506 45 L HA 0.268 4.607 4.340 -0.002 0.000 0.281 45 L C 0.463 177.382 176.870 0.081 0.000 1.228 45 L CA 0.451 55.330 54.840 0.064 0.000 0.850 45 L CB 0.688 42.767 42.059 0.033 0.000 1.110 45 L HN 0.714 nan 8.230 nan 0.000 0.496 46 E N 2.131 122.402 120.200 0.117 0.000 2.291 46 E HA 0.143 4.492 4.350 -0.002 0.000 0.276 46 E C -1.454 175.284 176.600 0.229 0.000 0.896 46 E CA -0.834 55.655 56.400 0.148 0.000 0.774 46 E CB 1.055 30.813 29.700 0.097 0.000 1.227 46 E HN 0.441 nan 8.360 nan 0.000 0.413 47 W N 5.393 126.754 121.300 0.103 0.000 2.190 47 W HA 0.287 4.946 4.660 -0.002 0.000 0.330 47 W C -0.447 176.199 176.519 0.212 0.000 1.299 47 W CA 0.058 57.505 57.345 0.169 0.000 1.215 47 W CB 1.242 30.784 29.460 0.136 0.000 1.147 47 W HN 0.438 nan 8.180 nan 0.000 0.563 48 V N 3.932 123.464 119.914 -0.637 0.000 2.996 48 V HA 0.500 4.619 4.120 -0.002 0.000 0.235 48 V C 0.547 176.135 176.094 -0.844 0.000 1.205 48 V CA 0.790 62.793 62.300 -0.496 0.000 1.225 48 V CB -0.214 31.637 31.823 0.047 0.000 0.995 48 V HN 0.741 nan 8.190 nan 0.000 0.484 49 A N -1.020 121.258 122.820 -0.903 0.000 2.608 49 A HA 0.739 5.058 4.320 -0.002 0.000 0.292 49 A C -2.266 175.411 177.584 0.155 0.000 1.066 49 A CA -0.323 51.465 52.037 -0.414 0.000 0.676 49 A CB 1.461 20.490 19.000 0.050 0.000 1.277 49 A HN 0.240 nan 8.150 nan 0.000 0.413 50 Y N 0.629 121.086 120.300 0.262 0.000 2.492 50 Y HA 0.811 5.360 4.550 -0.002 0.000 0.346 50 Y C -0.802 175.078 175.900 -0.033 0.000 0.997 50 Y CA -0.715 57.557 58.100 0.287 0.000 1.025 50 Y CB 1.511 40.339 38.460 0.613 0.000 1.263 50 Y HN 0.997 nan 8.280 nan 0.000 0.454 51 I N 1.805 121.787 120.570 -0.980 0.000 3.550 51 I HA 0.346 4.515 4.170 -0.002 0.000 0.307 51 I C 0.133 175.661 176.117 -0.980 0.000 1.178 51 I CA -0.373 60.476 61.300 -0.752 0.000 1.001 51 I CB 2.091 39.894 38.000 -0.329 0.000 1.360 51 I HN 0.723 nan 8.210 nan 0.000 0.477 52 S N -0.232 115.338 115.700 -0.216 0.000 2.470 52 S HA 0.123 4.592 4.470 -0.002 0.000 0.222 52 S C 1.378 175.893 174.600 -0.141 0.000 1.024 52 S CA 0.480 58.556 58.200 -0.207 0.000 0.931 52 S CB 0.021 63.122 63.200 -0.165 0.000 0.791 52 S HN 0.833 nan 8.310 nan 0.000 0.513 53 G N 0.390 109.125 108.800 -0.109 0.000 3.042 53 G HA2 0.339 4.298 3.960 -0.002 0.000 0.212 53 G HA3 0.339 4.298 3.960 -0.002 0.000 0.212 53 G C 0.452 175.314 174.900 -0.063 0.000 1.166 53 G CA 0.175 45.235 45.100 -0.068 0.000 0.767 53 G HN 0.528 nan 8.290 nan 0.000 0.546 54 S N -0.592 115.049 115.700 -0.099 0.000 3.358 54 S HA -0.267 4.202 4.470 -0.002 0.000 0.309 54 S C 1.889 176.449 174.600 -0.067 0.000 1.247 54 S CA 1.019 59.168 58.200 -0.086 0.000 0.961 54 S CB -1.827 61.355 63.200 -0.029 0.000 1.074 54 S HN 0.870 nan 8.310 nan 0.000 0.625 55 S N -1.295 114.363 115.700 -0.070 0.000 2.501 55 S HA 0.217 4.686 4.470 -0.002 0.000 0.220 55 S C 0.640 175.205 174.600 -0.059 0.000 0.997 55 S CA 0.169 58.342 58.200 -0.045 0.000 0.919 55 S CB 0.331 63.514 63.200 -0.030 0.000 0.778 55 S HN 0.458 nan 8.310 nan 0.000 0.523 56 T N 2.303 116.790 114.554 -0.113 0.000 2.841 56 T HA 0.682 5.031 4.350 -0.002 0.000 0.285 56 T C -0.919 173.609 174.700 -0.288 0.000 0.991 56 T CA -0.416 61.579 62.100 -0.174 0.000 0.966 56 T CB 1.221 69.990 68.868 -0.165 0.000 0.962 56 T HN 0.179 nan 8.240 nan 0.000 0.438 57 I N 3.371 123.759 120.570 -0.302 0.000 2.569 57 I HA 0.446 4.615 4.170 -0.002 0.000 0.290 57 I C -1.453 174.509 176.117 -0.259 0.000 1.088 57 I CA -0.968 60.141 61.300 -0.319 0.000 1.047 57 I CB 1.998 39.865 38.000 -0.222 0.000 1.237 57 I HN 0.501 nan 8.210 nan 0.000 0.421 58 Y N 4.905 125.209 120.300 0.006 0.000 2.485 58 Y HA 0.630 5.179 4.550 -0.002 0.000 0.345 58 Y C -0.814 175.054 175.900 -0.053 0.000 0.998 58 Y CA -1.360 56.861 58.100 0.202 0.000 1.059 58 Y CB 1.687 40.515 38.460 0.613 0.000 1.234 58 Y HN 0.280 nan 8.280 nan 0.000 0.461 59 Y N -0.140 120.440 120.300 0.468 0.000 2.524 59 Y HA 0.697 5.247 4.550 -0.001 0.000 0.347 59 Y C 0.079 176.081 175.900 0.171 0.000 1.005 59 Y CA -1.664 56.527 58.100 0.151 0.000 1.025 59 Y CB 1.619 40.144 38.460 0.108 0.000 1.275 59 Y HN 0.711 nan 8.280 nan 0.000 0.460 60 A N 1.355 124.251 122.820 0.127 0.000 2.425 60 A HA 0.151 4.470 4.320 -0.002 0.000 0.242 60 A C 0.831 178.502 177.584 0.145 0.000 1.077 60 A CA -0.167 51.989 52.037 0.199 0.000 0.781 60 A CB 0.166 19.191 19.000 0.042 0.000 1.020 60 A HN 0.888 nan 8.150 nan 0.000 0.494 61 D N 1.204 121.691 120.400 0.145 0.000 2.149 61 D HA -0.123 4.516 4.640 -0.002 0.000 0.198 61 D C 1.914 178.222 176.300 0.013 0.000 0.990 61 D CA 2.210 56.259 54.000 0.082 0.000 0.839 61 D CB -0.430 40.415 40.800 0.075 0.000 0.948 61 D HN 0.654 nan 8.370 nan 0.000 0.460 62 T N 0.414 114.962 114.554 -0.010 0.000 2.684 62 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 62 T C 1.987 176.574 174.700 -0.188 0.000 1.036 62 T CA 1.759 63.816 62.100 -0.072 0.000 1.148 62 T CB -0.172 68.658 68.868 -0.064 0.000 0.863 62 T HN 0.216 nan 8.240 nan 0.000 0.436 63 V N -1.247 118.486 119.914 -0.301 0.000 3.621 63 V HA 0.426 4.545 4.120 -0.002 0.000 0.285 63 V C 0.564 176.449 176.094 -0.348 0.000 1.346 63 V CA -0.561 61.376 62.300 -0.605 0.000 1.104 63 V CB -0.617 30.471 31.823 -1.226 0.000 0.913 63 V HN 0.140 nan 8.190 nan 0.000 0.432 64 K N 1.740 122.042 120.400 -0.163 0.000 2.430 64 K HA 0.408 4.727 4.320 -0.002 0.000 0.280 64 K C 1.323 177.836 176.600 -0.145 0.000 1.063 64 K CA 1.356 57.573 56.287 -0.116 0.000 1.071 64 K CB -0.165 32.348 32.500 0.022 0.000 0.899 64 K HN 0.757 nan 8.250 nan 0.000 0.473 65 G N 4.044 112.708 108.800 -0.226 0.000 2.234 65 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.235 65 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.235 65 G C 0.917 175.763 174.900 -0.090 0.000 0.997 65 G CA 0.351 45.370 45.100 -0.135 0.000 0.623 65 G HN 0.660 nan 8.290 nan 0.000 0.514 66 R N -1.196 119.271 120.500 -0.056 0.000 2.287 66 R HA 0.399 4.738 4.340 -0.002 0.000 0.197 66 R C 0.142 176.621 176.300 0.297 0.000 0.900 66 R CA 0.160 56.325 56.100 0.108 0.000 1.052 66 R CB 0.372 30.774 30.300 0.171 0.000 1.117 66 R HN 0.251 nan 8.270 nan 0.000 0.568 67 F N 0.561 120.389 119.950 -0.202 0.000 2.458 67 F HA 0.436 4.961 4.527 -0.002 0.000 0.330 67 F C 0.278 175.932 175.800 -0.244 0.000 1.082 67 F CA -1.105 56.791 58.000 -0.172 0.000 0.995 67 F CB 1.910 40.855 39.000 -0.091 0.000 1.170 67 F HN -0.333 nan 8.300 nan 0.000 0.478 68 T N 3.869 118.492 114.554 0.114 0.000 2.881 68 T HA 0.467 4.816 4.350 -0.002 0.000 0.291 68 T C -0.627 174.260 174.700 0.312 0.000 0.990 68 T CA -0.384 61.833 62.100 0.196 0.000 0.976 68 T CB 1.290 70.207 68.868 0.082 0.000 0.970 68 T HN 0.475 nan 8.240 nan 0.000 0.438 69 I N 3.669 124.537 120.570 0.496 0.000 2.440 69 I HA 0.671 4.840 4.170 -0.002 0.000 0.294 69 I C -0.114 176.156 176.117 0.255 0.000 0.995 69 I CA 0.190 61.691 61.300 0.336 0.000 1.306 69 I CB 0.764 38.917 38.000 0.255 0.000 1.407 69 I HN 0.803 nan 8.210 nan 0.000 0.501 70 S N 6.542 122.417 115.700 0.291 0.000 2.615 70 S HA 0.744 5.213 4.470 -0.002 0.000 0.269 70 S C -1.079 173.737 174.600 0.360 0.000 1.161 70 S CA -1.134 57.230 58.200 0.274 0.000 0.817 70 S CB 2.059 65.416 63.200 0.261 0.000 1.131 70 S HN 0.861 nan 8.310 nan 0.000 0.467 71 R N -0.285 120.413 120.500 0.329 0.000 2.710 71 R HA 0.661 5.000 4.340 -0.002 0.000 0.270 71 R C -2.350 174.157 176.300 0.346 0.000 1.021 71 R CA -0.747 55.550 56.100 0.328 0.000 0.889 71 R CB 1.431 31.866 30.300 0.225 0.000 1.243 71 R HN 0.580 nan 8.270 nan 0.000 0.464 72 D N 1.180 121.779 120.400 0.331 0.000 2.438 72 D HA 0.188 4.827 4.640 -0.002 0.000 0.257 72 D C -0.254 176.168 176.300 0.204 0.000 1.148 72 D CA -0.444 53.712 54.000 0.260 0.000 0.902 72 D CB 1.052 42.035 40.800 0.307 0.000 1.062 72 D HN 0.504 nan 8.370 nan 0.000 0.518 73 N N 2.378 121.227 118.700 0.247 0.000 2.061 73 N HA -0.122 4.617 4.740 -0.002 0.000 0.193 73 N C -1.144 174.438 175.510 0.119 0.000 1.030 73 N CA 1.117 54.336 53.050 0.281 0.000 0.856 73 N CB -0.810 37.791 38.487 0.190 0.000 1.023 73 N HN 0.510 nan 8.380 nan 0.000 0.424 74 P HA -0.008 nan 4.420 nan 0.000 0.245 74 P C 0.492 177.767 177.300 -0.042 0.000 1.212 74 P CA 1.042 64.145 63.100 0.005 0.000 0.774 74 P CB 0.118 31.826 31.700 0.014 0.000 0.999 75 K N 0.089 120.448 120.400 -0.068 0.000 2.413 75 K HA 0.130 4.449 4.320 -0.002 0.000 0.204 75 K C 0.071 176.500 176.600 -0.284 0.000 1.041 75 K CA -0.182 56.039 56.287 -0.110 0.000 1.082 75 K CB -0.151 32.339 32.500 -0.016 0.000 0.871 75 K HN -0.281 nan 8.250 nan 0.000 0.535 76 N N 1.153 119.569 118.700 -0.473 0.000 2.686 76 N HA -0.157 4.582 4.740 -0.002 0.000 0.249 76 N C -1.459 173.282 175.510 -1.283 0.000 1.082 76 N CA 1.550 53.955 53.050 -1.075 0.000 0.725 76 N CB -0.995 37.074 38.487 -0.697 0.000 1.009 76 N HN 0.203 nan 8.380 nan 0.000 0.545 77 T N -0.142 113.867 114.554 -0.909 0.000 2.863 77 T HA 0.620 4.970 4.350 -0.002 0.000 0.285 77 T C -0.209 174.193 174.700 -0.497 0.000 1.009 77 T CA -0.673 61.010 62.100 -0.695 0.000 0.989 77 T CB 2.330 70.823 68.868 -0.626 0.000 1.004 77 T HN 0.121 nan 8.240 nan 0.000 0.455 78 L N 2.521 123.508 121.223 -0.393 0.000 2.334 78 L HA 0.855 5.194 4.340 -0.002 0.000 0.272 78 L C -1.675 174.992 176.870 -0.339 0.000 1.020 78 L CA -0.529 54.255 54.840 -0.092 0.000 0.812 78 L CB 0.867 42.964 42.059 0.063 0.000 1.264 78 L HN 0.588 nan 8.230 nan 0.000 0.439 79 F N 3.453 123.656 119.950 0.422 0.000 2.629 79 F HA 0.644 5.170 4.527 -0.002 0.000 0.316 79 F C -0.847 175.108 175.800 0.259 0.000 1.081 79 F CA -0.814 57.371 58.000 0.308 0.000 0.954 79 F CB 1.783 40.863 39.000 0.134 0.000 1.337 79 F HN 0.224 nan 8.300 nan 0.000 0.474 80 L N 2.860 124.128 121.223 0.074 0.000 2.555 80 L HA 0.403 4.742 4.340 -0.002 0.000 0.264 80 L C -1.426 175.253 176.870 -0.318 0.000 0.972 80 L CA -0.431 54.200 54.840 -0.349 0.000 0.876 80 L CB 1.518 42.837 42.059 -1.233 0.000 1.216 80 L HN 0.770 nan 8.230 nan 0.000 0.415 81 Q N 4.404 124.086 119.800 -0.197 0.000 2.230 81 Q HA 0.777 5.116 4.340 -0.002 0.000 0.248 81 Q C -1.789 173.972 176.000 -0.399 0.000 0.915 81 Q CA -0.034 55.625 55.803 -0.240 0.000 0.900 81 Q CB 1.634 30.296 28.738 -0.127 0.000 1.229 81 Q HN 0.667 nan 8.270 nan 0.000 0.439 82 L N 3.777 125.029 121.223 0.049 0.000 2.795 82 L HA 0.403 4.742 4.340 -0.002 0.000 0.260 82 L C -0.699 176.218 176.870 0.079 0.000 0.935 82 L CA -0.726 54.160 54.840 0.077 0.000 0.985 82 L CB 1.335 43.401 42.059 0.012 0.000 1.433 82 L HN 0.680 nan 8.230 nan 0.000 0.447 83 R N 0.665 121.228 120.500 0.104 0.000 2.541 83 R HA 0.430 4.769 4.340 -0.002 0.000 0.254 83 R C 1.156 177.512 176.300 0.094 0.000 1.130 83 R CA -0.055 56.093 56.100 0.082 0.000 1.152 83 R CB 0.556 30.899 30.300 0.072 0.000 1.222 83 R HN 0.674 nan 8.270 nan 0.000 0.579 84 S N -0.195 115.554 115.700 0.082 0.000 2.428 84 S HA -0.108 4.361 4.470 -0.002 0.000 0.230 84 S C 1.193 175.855 174.600 0.103 0.000 1.014 84 S CA 0.833 59.087 58.200 0.091 0.000 0.957 84 S CB -0.125 63.121 63.200 0.076 0.000 0.784 84 S HN 0.572 nan 8.310 nan 0.000 0.499 85 E N 1.724 121.980 120.200 0.093 0.000 2.401 85 E HA -0.050 4.299 4.350 -0.002 0.000 0.199 85 E C 0.860 177.537 176.600 0.129 0.000 1.023 85 E CA 1.059 57.514 56.400 0.091 0.000 0.859 85 E CB -0.281 29.458 29.700 0.066 0.000 0.780 85 E HN 0.591 nan 8.360 nan 0.000 0.523 86 D N -0.513 119.993 120.400 0.177 0.000 2.349 86 D HA -0.016 4.623 4.640 -0.002 0.000 0.215 86 D C -0.095 176.394 176.300 0.315 0.000 1.016 86 D CA 0.422 54.599 54.000 0.296 0.000 0.870 86 D CB 0.005 41.016 40.800 0.352 0.000 0.917 86 D HN -0.043 nan 8.370 nan 0.000 0.524 87 T N 1.500 116.179 114.554 0.209 0.000 2.754 87 T HA 0.491 4.840 4.350 -0.002 0.000 0.282 87 T C 0.151 174.959 174.700 0.181 0.000 0.923 87 T CA 0.022 62.237 62.100 0.192 0.000 1.164 87 T CB 0.292 69.248 68.868 0.147 0.000 0.873 87 T HN 0.130 nan 8.240 nan 0.000 0.537 88 A N 3.986 126.942 122.820 0.228 0.000 2.536 88 A HA 0.775 5.094 4.320 -0.002 0.000 0.293 88 A C -1.241 176.395 177.584 0.086 0.000 1.119 88 A CA -1.013 51.074 52.037 0.082 0.000 0.654 88 A CB 1.162 20.099 19.000 -0.105 0.000 1.291 88 A HN 0.647 nan 8.150 nan 0.000 0.439 89 M N 0.930 120.505 119.600 -0.041 0.000 2.113 89 M HA 0.638 5.117 4.480 -0.002 0.000 0.352 89 M C -1.925 174.192 176.300 -0.305 0.000 1.170 89 M CA -0.022 55.221 55.300 -0.096 0.000 1.053 89 M CB 0.273 32.806 32.600 -0.111 0.000 1.601 89 M HN 0.489 nan 8.290 nan 0.000 0.459 90 Y N 4.829 125.004 120.300 -0.208 0.000 2.320 90 Y HA 0.493 5.042 4.550 -0.002 0.000 0.334 90 Y C -1.231 174.621 175.900 -0.081 0.000 1.055 90 Y CA -0.020 58.067 58.100 -0.022 0.000 1.143 90 Y CB 0.784 39.286 38.460 0.069 0.000 1.193 90 Y HN 0.532 nan 8.280 nan 0.000 0.477 91 Y N 1.672 122.276 120.300 0.506 0.000 2.425 91 Y HA 0.521 5.070 4.550 -0.002 0.000 0.344 91 Y C 0.024 176.020 175.900 0.159 0.000 0.969 91 Y CA -1.577 56.712 58.100 0.314 0.000 1.052 91 Y CB 1.224 39.803 38.460 0.199 0.000 1.215 91 Y HN 0.727 nan 8.280 nan 0.000 0.451 92 c N 0.680 119.219 118.600 -0.101 0.000 2.335 92 c HA 1.035 5.604 4.570 -0.002 0.000 0.363 92 c C 0.079 174.078 174.090 -0.151 0.000 1.198 92 c CA -0.705 55.269 56.329 -0.592 0.000 2.279 92 c CB 0.566 42.437 42.510 -1.066 0.000 2.334 92 c HN 1.078 nan 8.230 nan 0.000 0.559 93 A N 1.330 124.061 122.820 -0.148 0.000 2.604 93 A HA 0.754 5.073 4.320 -0.002 0.000 0.295 93 A C -0.598 176.908 177.584 -0.130 0.000 1.067 93 A CA -0.695 51.293 52.037 -0.082 0.000 0.683 93 A CB 0.916 19.893 19.000 -0.039 0.000 1.281 93 A HN 1.056 nan 8.150 nan 0.000 0.407 94 R N 0.356 120.758 120.500 -0.164 0.000 2.738 94 R HA 0.352 4.691 4.340 -0.002 0.000 0.268 94 R C 1.641 177.882 176.300 -0.097 0.000 1.062 94 R CA 0.951 56.938 56.100 -0.188 0.000 1.158 94 R CB 0.539 30.599 30.300 -0.399 0.000 1.046 94 R HN 1.006 nan 8.270 nan 0.000 0.493 95 G N 1.249 110.057 108.800 0.014 0.000 2.503 95 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.221 95 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.221 95 G C 0.644 175.657 174.900 0.188 0.000 1.131 95 G CA 1.287 46.457 45.100 0.117 0.000 0.756 95 G HN 0.856 nan 8.290 nan 0.000 0.572 96 D N -1.787 118.705 120.400 0.152 0.000 2.342 96 D HA 0.030 4.669 4.640 -0.002 0.000 0.221 96 D C 0.160 176.606 176.300 0.243 0.000 1.101 96 D CA -1.070 53.051 54.000 0.201 0.000 0.837 96 D CB -0.674 40.253 40.800 0.212 0.000 0.938 96 D HN 0.389 nan 8.370 nan 0.000 0.508 97 Y N -0.648 119.737 120.300 0.142 0.000 3.491 97 Y HA -0.300 4.249 4.550 -0.002 0.000 0.215 97 Y C -0.258 175.666 175.900 0.039 0.000 1.219 97 Y CA -0.061 58.083 58.100 0.073 0.000 1.485 97 Y CB -2.932 35.540 38.460 0.021 0.000 1.450 97 Y HN 0.244 nan 8.280 nan 0.000 0.603 98 Y N 1.341 121.636 120.300 -0.009 0.000 2.632 98 Y HA 0.378 4.927 4.550 -0.002 0.000 0.329 98 Y C 1.289 177.151 175.900 -0.063 0.000 1.174 98 Y CA -0.096 57.966 58.100 -0.062 0.000 1.469 98 Y CB 0.414 38.766 38.460 -0.181 0.000 1.242 98 Y HN 0.306 nan 8.280 nan 0.000 0.540 99 G N 3.474 112.032 108.800 -0.404 0.000 2.559 99 G HA2 0.409 4.368 3.960 -0.002 0.000 0.235 99 G HA3 0.409 4.368 3.960 -0.002 0.000 0.235 99 G C 0.125 174.968 174.900 -0.095 0.000 1.266 99 G CA 0.185 45.143 45.100 -0.236 0.000 0.847 99 G HN 1.116 nan 8.290 nan 0.000 0.583 100 G N -0.724 108.057 108.800 -0.032 0.000 2.772 100 G HA2 0.781 4.740 3.960 -0.002 0.000 0.284 100 G HA3 0.781 4.740 3.960 -0.002 0.000 0.284 100 G C -0.580 174.201 174.900 -0.199 0.000 1.217 100 G CA 0.134 45.192 45.100 -0.069 0.000 0.831 100 G HN 1.291 nan 8.290 nan 0.000 0.523 101 A N -1.326 121.264 122.820 -0.383 0.000 2.264 101 A HA 0.580 4.899 4.320 -0.002 0.000 0.304 101 A C 0.745 178.028 177.584 -0.502 0.000 1.100 101 A CA -0.434 51.125 52.037 -0.795 0.000 0.839 101 A CB 0.416 18.231 19.000 -1.975 0.000 1.121 101 A HN 0.669 nan 8.150 nan 0.000 0.496 102 Y N -0.092 119.870 120.300 -0.563 0.000 2.298 102 Y HA -0.236 4.313 4.550 -0.002 0.000 0.287 102 Y C 1.986 177.852 175.900 -0.057 0.000 1.164 102 Y CA 1.963 59.934 58.100 -0.216 0.000 1.229 102 Y CB -0.449 37.951 38.460 -0.100 0.000 0.977 102 Y HN 0.929 nan 8.280 nan 0.000 0.538 103 W N -0.827 120.567 121.300 0.156 0.000 2.523 103 W HA 0.454 5.113 4.660 -0.001 0.000 0.278 103 W C 1.043 177.596 176.519 0.058 0.000 1.236 103 W CA 0.935 58.322 57.345 0.069 0.000 1.306 103 W CB -0.713 28.781 29.460 0.055 0.000 1.101 103 W HN 0.083 nan 8.180 nan 0.000 0.577 104 G N -0.133 108.795 108.800 0.213 0.000 2.398 104 G HA2 0.299 4.258 3.960 -0.002 0.000 0.251 104 G HA3 0.299 4.258 3.960 -0.002 0.000 0.251 104 G C -1.861 173.153 174.900 0.190 0.000 1.277 104 G CA -0.868 44.369 45.100 0.228 0.000 0.927 104 G HN 0.131 nan 8.290 nan 0.000 0.477 105 Q N -0.430 119.528 119.800 0.263 0.000 2.323 105 Q HA 0.633 4.972 4.340 -0.002 0.000 0.271 105 Q C 0.185 176.428 176.000 0.405 0.000 1.048 105 Q CA 1.193 57.182 55.803 0.309 0.000 0.792 105 Q CB 1.646 30.552 28.738 0.280 0.000 1.280 105 Q HN 2.535 nan 8.270 nan 0.000 0.441 106 G N 1.078 110.075 108.800 0.329 0.000 2.728 106 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.294 106 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.294 106 G C -0.944 173.991 174.900 0.059 0.000 1.342 106 G CA -0.341 44.736 45.100 -0.038 0.000 0.866 106 G HN 0.858 nan 8.290 nan 0.000 0.534 107 T N -0.609 113.937 114.554 -0.013 0.000 3.109 107 T HA 0.525 4.874 4.350 -0.002 0.000 0.311 107 T C -0.675 174.050 174.700 0.042 0.000 1.011 107 T CA -0.079 62.053 62.100 0.054 0.000 1.026 107 T CB 1.056 69.986 68.868 0.103 0.000 1.047 107 T HN 1.699 nan 8.240 nan 0.000 0.448 108 L N 6.551 127.783 121.223 0.015 0.000 2.326 108 L HA 0.837 5.176 4.340 -0.002 0.000 0.278 108 L C -0.604 176.280 176.870 0.023 0.000 1.092 108 L CA -0.175 54.686 54.840 0.035 0.000 0.810 108 L CB 1.227 43.286 42.059 -0.000 0.000 1.153 108 L HN 0.494 nan 8.230 nan 0.000 0.439 109 V N 4.278 124.236 119.914 0.073 0.000 2.569 109 V HA 0.644 4.763 4.120 -0.002 0.000 0.301 109 V C -0.513 175.618 176.094 0.062 0.000 1.044 109 V CA 0.018 62.323 62.300 0.009 0.000 0.874 109 V CB 1.911 33.666 31.823 -0.114 0.000 1.002 109 V HN 0.921 nan 8.190 nan 0.000 0.424 110 T N 5.957 120.531 114.554 0.034 0.000 2.829 110 T HA 0.637 4.986 4.350 -0.002 0.000 0.282 110 T C -0.422 174.334 174.700 0.094 0.000 0.990 110 T CA -0.382 61.763 62.100 0.074 0.000 1.028 110 T CB 1.589 70.474 68.868 0.030 0.000 0.951 110 T HN 0.699 nan 8.240 nan 0.000 0.460 111 V N 2.798 122.787 119.914 0.124 0.000 2.313 111 V HA 0.724 4.843 4.120 -0.002 0.000 0.278 111 V C 0.187 176.367 176.094 0.144 0.000 1.017 111 V CA -0.162 62.204 62.300 0.109 0.000 0.823 111 V CB 0.741 32.619 31.823 0.093 0.000 1.010 111 V HN 1.005 nan 8.190 nan 0.000 0.443 112 S N 3.024 118.819 115.700 0.160 0.000 2.979 112 S HA 0.811 5.280 4.470 -0.002 0.000 0.302 112 S C -0.344 174.317 174.600 0.102 0.000 1.250 112 S CA 0.389 58.683 58.200 0.156 0.000 1.148 112 S CB 0.778 64.159 63.200 0.301 0.000 1.409 112 S HN 1.013 nan 8.310 nan 0.000 0.517 116 T N 2.563 117.271 114.554 0.257 0.000 2.919 116 T HA 0.464 4.813 4.350 -0.002 0.000 0.302 116 T C -0.426 174.433 174.700 0.266 0.000 1.031 116 T CA 0.360 62.664 62.100 0.340 0.000 1.127 116 T CB 0.446 69.441 68.868 0.212 0.000 0.952 116 T HN 0.544 nan 8.240 nan 0.000 0.540 117 T N 1.994 116.757 114.554 0.348 0.000 3.032 117 T HA 0.598 4.947 4.350 -0.002 0.000 0.312 117 T C -0.283 174.580 174.700 0.272 0.000 1.078 117 T CA -0.738 61.510 62.100 0.246 0.000 1.028 117 T CB 1.534 70.523 68.868 0.201 0.000 1.091 117 T HN 0.757 nan 8.240 nan 0.000 0.457 118 A N 4.784 127.719 122.820 0.191 0.000 2.388 118 A HA 0.717 5.036 4.320 -0.002 0.000 0.257 118 A C -2.110 175.523 177.584 0.081 0.000 1.095 118 A CA -1.239 50.895 52.037 0.163 0.000 0.791 118 A CB -0.172 18.891 19.000 0.104 0.000 1.029 118 A HN 0.548 nan 8.150 nan 0.000 0.489 119 P HA 0.280 nan 4.420 nan 0.000 0.276 119 P C -0.604 176.649 177.300 -0.079 0.000 1.261 119 P CA -0.332 62.763 63.100 -0.008 0.000 0.800 119 P CB 1.016 32.618 31.700 -0.163 0.000 1.066 120 S N -0.108 115.503 115.700 -0.148 0.000 2.530 120 S HA 0.350 4.819 4.470 -0.002 0.000 0.322 120 S C -0.210 174.014 174.600 -0.627 0.000 1.085 120 S CA -0.614 57.358 58.200 -0.380 0.000 1.096 120 S CB 0.798 63.784 63.200 -0.356 0.000 0.988 120 S HN 0.169 nan 8.310 nan 0.000 0.466 121 V N 4.737 124.317 119.914 -0.557 0.000 2.407 121 V HA 0.453 4.572 4.120 -0.002 0.000 0.278 121 V C -1.203 174.599 176.094 -0.487 0.000 1.037 121 V CA -0.379 61.667 62.300 -0.423 0.000 0.900 121 V CB 0.388 32.072 31.823 -0.232 0.000 0.983 121 V HN 0.770 nan 8.190 nan 0.000 0.459 122 Y N 5.712 126.021 120.300 0.015 0.000 2.425 122 Y HA 0.558 5.106 4.550 -0.002 0.000 0.344 122 Y C -2.351 173.571 175.900 0.037 0.000 0.969 122 Y CA -3.148 54.969 58.100 0.027 0.000 1.052 122 Y CB 2.180 40.661 38.460 0.034 0.000 1.215 122 Y HN 0.417 nan 8.280 nan 0.000 0.451 123 P HA 0.315 nan 4.420 nan 0.000 0.292 123 P C -0.991 176.398 177.300 0.148 0.000 1.287 123 P CA -0.264 62.932 63.100 0.161 0.000 0.800 123 P CB 1.458 33.246 31.700 0.147 0.000 0.945 124 L N 2.983 124.288 121.223 0.135 0.000 2.287 124 L HA 0.551 4.890 4.340 -0.002 0.000 0.280 124 L C 0.751 177.638 176.870 0.028 0.000 1.055 124 L CA -0.629 54.263 54.840 0.086 0.000 0.863 124 L CB 0.896 43.008 42.059 0.089 0.000 1.245 124 L HN 0.371 nan 8.230 nan 0.000 0.432 125 A N 4.925 127.769 122.820 0.039 0.000 2.282 125 A HA 0.750 5.069 4.320 -0.002 0.000 0.319 125 A C -2.062 175.533 177.584 0.019 0.000 1.121 125 A CA -1.461 50.579 52.037 0.005 0.000 0.836 125 A CB 0.988 20.093 19.000 0.174 0.000 1.146 125 A HN 0.392 nan 8.150 nan 0.000 0.494 126 P HA -0.038 nan 4.420 nan 0.000 0.201 126 P C 1.256 178.604 177.300 0.080 0.000 0.995 126 P CA 1.964 65.091 63.100 0.046 0.000 0.866 126 P CB 0.131 31.878 31.700 0.079 0.000 0.652 127 V N -3.212 116.771 119.914 0.115 0.000 0.414 127 V HA -0.353 3.766 4.120 -0.002 0.000 0.092 127 V C 1.460 177.590 176.094 0.060 0.000 2.653 127 V CA 2.477 64.829 62.300 0.087 0.000 3.769 127 V CB -1.847 30.018 31.823 0.070 0.000 1.032 127 V HN 0.471 nan 8.190 nan 0.000 1.086 128 C N -1.748 117.580 119.300 0.048 0.000 2.726 128 C HA 0.634 5.093 4.460 -0.002 0.000 0.380 128 C C 2.083 177.089 174.990 0.026 0.000 1.691 128 C CA 0.416 59.452 59.018 0.031 0.000 2.388 128 C CB -0.404 27.347 27.740 0.020 0.000 2.227 128 C HN 1.985 nan 8.230 nan 0.000 0.647 129 G N 3.878 112.688 108.800 0.017 0.000 2.195 129 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.264 129 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.264 129 G C -0.078 174.817 174.900 -0.008 0.000 0.765 129 G CA 1.239 46.337 45.100 -0.004 0.000 0.974 129 G HN 0.756 nan 8.290 nan 0.000 0.444 134 T N -0.776 113.778 114.554 0.001 0.000 3.676 134 T HA 0.552 4.901 4.350 -0.002 0.000 0.305 134 T C 0.643 175.346 174.700 0.006 0.000 0.871 134 T CA 0.767 62.868 62.100 0.002 0.000 1.057 134 T CB 0.005 68.873 68.868 0.000 0.000 1.136 134 T HN 1.362 nan 8.240 nan 0.000 0.560 135 G N 0.741 109.546 108.800 0.008 0.000 2.649 135 G HA2 0.288 4.247 3.960 -0.002 0.000 0.078 135 G HA3 0.288 4.247 3.960 -0.002 0.000 0.078 135 G C -0.256 174.653 174.900 0.015 0.000 1.110 135 G CA 0.496 45.603 45.100 0.011 0.000 1.269 135 G HN 0.083 nan 8.290 nan 0.000 0.581 136 S N 1.148 116.857 115.700 0.015 0.000 2.754 136 S HA 0.378 4.847 4.470 -0.002 0.000 0.223 136 S C 0.471 175.084 174.600 0.022 0.000 0.951 136 S CA 0.617 58.829 58.200 0.020 0.000 0.954 136 S CB -0.435 62.775 63.200 0.017 0.000 0.780 136 S HN 0.905 nan 8.310 nan 0.000 0.509 137 S N 0.536 116.246 115.700 0.017 0.000 2.503 137 S HA 0.689 5.158 4.470 -0.002 0.000 0.301 137 S C -0.632 173.973 174.600 0.009 0.000 1.087 137 S CA -0.811 57.395 58.200 0.010 0.000 1.042 137 S CB 1.921 65.120 63.200 -0.002 0.000 1.043 137 S HN 0.058 nan 8.310 nan 0.000 0.489 138 V N 2.811 122.729 119.914 0.006 0.000 2.513 138 V HA 0.786 4.905 4.120 -0.002 0.000 0.299 138 V C -0.220 175.819 176.094 -0.091 0.000 1.035 138 V CA -0.224 62.070 62.300 -0.010 0.000 0.889 138 V CB 1.668 33.529 31.823 0.063 0.000 0.988 138 V HN 1.196 nan 8.190 nan 0.000 0.440 139 T N 5.533 120.021 114.554 -0.110 0.000 2.824 139 T HA 0.793 5.142 4.350 -0.002 0.000 0.280 139 T C -0.834 173.725 174.700 -0.234 0.000 0.995 139 T CA -0.663 61.342 62.100 -0.158 0.000 1.009 139 T CB 1.449 70.266 68.868 -0.085 0.000 0.955 139 T HN 0.444 nan 8.240 nan 0.000 0.452 140 L N 1.790 122.816 121.223 -0.327 0.000 2.301 140 L HA 0.940 5.279 4.340 -0.002 0.000 0.264 140 L C 0.688 177.459 176.870 -0.166 0.000 1.016 140 L CA -0.433 54.201 54.840 -0.343 0.000 0.821 140 L CB 1.927 43.657 42.059 -0.548 0.000 1.346 140 L HN 1.107 nan 8.230 nan 0.000 0.429 141 G N -1.264 107.556 108.800 0.033 0.000 2.798 141 G HA2 0.635 4.594 3.960 -0.002 0.000 0.286 141 G HA3 0.635 4.594 3.960 -0.002 0.000 0.286 141 G C -1.950 173.197 174.900 0.412 0.000 1.389 141 G CA -0.540 44.703 45.100 0.239 0.000 0.894 141 G HN 0.685 nan 8.290 nan 0.000 0.488 142 c N 0.138 118.966 118.600 0.380 0.000 2.752 142 c HA 0.661 5.230 4.570 -0.002 0.000 0.360 142 c C -1.420 172.769 174.090 0.166 0.000 1.081 142 c CA -0.707 55.746 56.329 0.207 0.000 1.272 142 c CB 0.392 42.889 42.510 -0.021 0.000 1.754 142 c HN 0.798 nan 8.230 nan 0.000 0.483 143 L N 6.805 128.118 121.223 0.149 0.000 2.298 143 L HA 0.737 5.076 4.340 -0.002 0.000 0.284 143 L C -0.664 176.264 176.870 0.096 0.000 1.013 143 L CA 0.012 54.950 54.840 0.162 0.000 0.824 143 L CB 1.625 43.822 42.059 0.229 0.000 1.221 143 L HN 0.530 nan 8.230 nan 0.000 0.418 144 V N 6.040 126.009 119.914 0.093 0.000 2.294 144 V HA 0.447 4.566 4.120 -0.002 0.000 0.272 144 V C -0.115 176.091 176.094 0.186 0.000 1.027 144 V CA -0.604 61.730 62.300 0.057 0.000 0.823 144 V CB 0.571 32.412 31.823 0.030 0.000 1.030 144 V HN 0.818 nan 8.190 nan 0.000 0.457 145 K N 2.514 122.995 120.400 0.134 0.000 2.385 145 K HA 0.827 5.146 4.320 -0.002 0.000 0.248 145 K C 0.321 177.013 176.600 0.153 0.000 0.955 145 K CA -0.356 56.034 56.287 0.173 0.000 0.816 145 K CB 2.183 34.792 32.500 0.182 0.000 1.250 145 K HN 0.856 nan 8.250 nan 0.000 0.434 146 G N 1.888 110.748 108.800 0.099 0.000 2.368 146 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.290 146 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.290 146 G C -0.863 174.117 174.900 0.132 0.000 1.098 146 G CA 0.664 45.807 45.100 0.071 0.000 1.073 146 G HN 0.806 nan 8.290 nan 0.000 0.511 147 Y N -1.860 118.474 120.300 0.057 0.000 2.602 147 Y HA 0.893 5.443 4.550 -0.001 0.000 0.342 147 Y C -0.694 175.344 175.900 0.230 0.000 1.029 147 Y CA -3.221 54.882 58.100 0.005 0.000 1.080 147 Y CB 1.602 39.878 38.460 -0.307 0.000 1.284 147 Y HN 0.543 nan 8.280 nan 0.000 0.485 148 F N 3.280 123.405 119.950 0.292 0.000 2.654 148 F HA 0.650 5.177 4.527 -0.000 0.000 0.314 148 F C -3.066 173.005 175.800 0.452 0.000 1.116 148 F CA -1.903 56.312 58.000 0.358 0.000 1.017 148 F CB 2.473 41.585 39.000 0.187 0.000 1.285 148 F HN 0.463 nan 8.300 nan 0.000 0.448 149 P HA 0.274 nan 4.420 nan 0.000 0.314 149 P C -1.048 176.204 177.300 -0.080 0.000 1.306 149 P CA -0.305 62.311 63.100 -0.806 0.000 0.782 149 P CB 1.449 32.629 31.700 -0.868 0.000 1.337 150 E N 0.136 120.160 120.200 -0.293 0.000 2.371 150 E HA 0.278 4.627 4.350 -0.002 0.000 0.257 150 E C -1.755 174.788 176.600 -0.095 0.000 1.134 150 E CA -1.161 55.119 56.400 -0.200 0.000 0.919 150 E CB 0.132 29.578 29.700 -0.423 0.000 1.025 150 E HN 0.421 nan 8.360 nan 0.000 0.438 151 P HA 0.376 nan 4.420 nan 0.000 0.289 151 P C -0.904 176.361 177.300 -0.059 0.000 1.300 151 P CA -0.567 62.492 63.100 -0.068 0.000 0.828 151 P CB 1.341 32.997 31.700 -0.072 0.000 1.235 152 V N -0.587 119.229 119.914 -0.162 0.000 2.841 152 V HA 0.371 4.490 4.120 -0.002 0.000 0.310 152 V C -0.300 175.696 176.094 -0.162 0.000 1.090 152 V CA -0.307 61.836 62.300 -0.261 0.000 0.930 152 V CB 2.304 33.756 31.823 -0.618 0.000 1.014 152 V HN 0.571 nan 8.190 nan 0.000 0.425 153 T N 6.022 120.491 114.554 -0.143 0.000 2.771 153 T HA 0.683 5.032 4.350 -0.002 0.000 0.281 153 T C -0.502 174.120 174.700 -0.130 0.000 0.982 153 T CA -0.072 61.965 62.100 -0.105 0.000 0.978 153 T CB 1.093 69.911 68.868 -0.084 0.000 0.930 153 T HN 0.504 nan 8.240 nan 0.000 0.447 163 S N -0.255 115.465 115.700 0.035 0.000 3.477 163 S HA -0.201 4.268 4.470 -0.002 0.000 0.357 163 S C 1.381 175.990 174.600 0.015 0.000 1.083 163 S CA 1.919 60.126 58.200 0.012 0.000 1.042 163 S CB -1.243 61.966 63.200 0.015 0.000 0.911 163 S HN 1.135 nan 8.310 nan 0.000 0.490 164 G N -0.891 107.929 108.800 0.034 0.000 2.241 164 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.244 164 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.244 164 G C 0.912 175.830 174.900 0.029 0.000 0.998 164 G CA 0.670 45.783 45.100 0.022 0.000 0.621 164 G HN 0.835 nan 8.290 nan 0.000 0.519 165 S N -0.585 115.140 115.700 0.041 0.000 2.399 165 S HA 0.069 4.538 4.470 -0.002 0.000 0.231 165 S C 0.918 175.543 174.600 0.042 0.000 1.022 165 S CA 1.184 59.406 58.200 0.036 0.000 0.983 165 S CB 0.015 63.241 63.200 0.044 0.000 0.803 165 S HN 0.606 nan 8.310 nan 0.000 0.480 166 L N 2.554 123.823 121.223 0.077 0.000 2.270 166 L HA 0.377 4.716 4.340 -0.002 0.000 0.286 166 L C 0.720 177.625 176.870 0.058 0.000 1.059 166 L CA -0.136 54.743 54.840 0.064 0.000 0.839 166 L CB 0.381 42.501 42.059 0.102 0.000 1.221 166 L HN 0.114 nan 8.230 nan 0.000 0.431 167 S N 0.596 116.298 115.700 0.003 0.000 2.593 167 S HA 0.199 4.668 4.470 -0.002 0.000 0.235 167 S C 0.817 175.377 174.600 -0.065 0.000 1.059 167 S CA -0.035 58.157 58.200 -0.014 0.000 0.953 167 S CB 0.040 63.230 63.200 -0.017 0.000 0.897 167 S HN 0.520 nan 8.310 nan 0.000 0.507 168 S N 1.106 116.761 115.700 -0.076 0.000 2.562 168 S HA 0.603 5.072 4.470 -0.002 0.000 0.275 168 S C 0.709 175.220 174.600 -0.148 0.000 1.281 168 S CA 0.580 58.719 58.200 -0.101 0.000 1.045 168 S CB 0.094 63.252 63.200 -0.071 0.000 0.962 168 S HN 1.523 nan 8.310 nan 0.000 0.503 172 H N 3.850 122.828 119.070 -0.153 0.000 2.609 172 H HA 0.549 5.104 4.556 -0.002 0.000 0.344 172 H C -0.853 174.261 175.328 -0.356 0.000 1.040 172 H CA -0.386 55.464 56.048 -0.330 0.000 1.216 172 H CB 2.283 31.702 29.762 -0.572 0.000 1.529 172 H HN 0.670 nan 8.280 nan 0.000 0.519 173 T N 4.951 119.393 114.554 -0.186 0.000 2.821 173 T HA 0.242 4.591 4.350 -0.002 0.000 0.307 173 T C 0.141 174.754 174.700 -0.145 0.000 1.034 173 T CA -0.628 61.439 62.100 -0.055 0.000 0.953 173 T CB -0.240 68.657 68.868 0.048 0.000 0.968 173 T HN 0.204 nan 8.240 nan 0.000 0.462 174 F N 5.036 125.063 119.950 0.129 0.000 2.495 174 F HA 0.285 4.811 4.527 -0.002 0.000 0.365 174 F C -1.318 174.537 175.800 0.093 0.000 1.090 174 F CA -2.283 55.776 58.000 0.099 0.000 1.235 174 F CB -0.043 39.006 39.000 0.082 0.000 1.119 174 F HN 0.313 nan 8.300 nan 0.000 0.562 175 P HA 0.042 nan 4.420 nan 0.000 0.267 175 P C -0.665 176.736 177.300 0.169 0.000 1.200 175 P CA -0.282 62.908 63.100 0.151 0.000 0.772 175 P CB 0.496 32.270 31.700 0.122 0.000 0.855 176 A N 2.868 125.771 122.820 0.138 0.000 2.511 176 A HA 0.279 4.598 4.320 -0.002 0.000 0.242 176 A C 0.066 177.777 177.584 0.213 0.000 1.069 176 A CA -0.090 52.042 52.037 0.159 0.000 0.763 176 A CB -0.177 18.845 19.000 0.038 0.000 1.001 176 A HN 0.376 nan 8.150 nan 0.000 0.498 177 V N 4.231 124.272 119.914 0.212 0.000 2.378 177 V HA 0.269 4.388 4.120 -0.002 0.000 0.288 177 V C -0.173 175.978 176.094 0.094 0.000 1.016 177 V CA -0.485 61.909 62.300 0.157 0.000 0.840 177 V CB 1.172 33.048 31.823 0.087 0.000 0.994 177 V HN 0.817 nan 8.190 nan 0.000 0.431 178 L N 4.866 126.095 121.223 0.009 0.000 2.360 178 L HA 0.450 4.789 4.340 -0.002 0.000 0.276 178 L C -0.044 176.728 176.870 -0.164 0.000 1.121 178 L CA 0.833 55.493 54.840 -0.300 0.000 0.845 178 L CB 0.865 42.666 42.059 -0.431 0.000 1.143 178 L HN 0.809 nan 8.230 nan 0.000 0.452 179 Q N 3.867 123.563 119.800 -0.173 0.000 2.292 179 Q HA 0.608 4.947 4.340 -0.002 0.000 0.270 179 Q C -0.853 175.075 176.000 -0.121 0.000 1.024 179 Q CA -0.356 55.384 55.803 -0.105 0.000 0.768 179 Q CB 1.273 29.972 28.738 -0.065 0.000 1.250 179 Q HN 0.972 nan 8.270 nan 0.000 0.447 184 L N 0.195 121.284 121.223 -0.224 0.000 2.424 184 L HA 0.527 4.866 4.340 -0.002 0.000 0.258 184 L C -0.969 175.686 176.870 -0.359 0.000 0.995 184 L CA -0.876 53.863 54.840 -0.167 0.000 0.821 184 L CB 1.993 44.003 42.059 -0.082 0.000 1.383 184 L HN -0.163 nan 8.230 nan 0.000 0.410 185 Y N -0.451 119.616 120.300 -0.388 0.000 2.496 185 Y HA 0.695 5.244 4.550 -0.000 0.000 0.331 185 Y C 0.062 175.628 175.900 -0.557 0.000 1.140 185 Y CA -0.585 57.156 58.100 -0.599 0.000 1.166 185 Y CB 2.289 40.091 38.460 -1.097 0.000 1.249 185 Y HN 0.354 nan 8.280 nan 0.000 0.479 186 T N 3.710 118.225 114.554 -0.065 0.000 2.921 186 T HA 0.602 4.951 4.350 -0.002 0.000 0.297 186 T C -1.468 173.331 174.700 0.165 0.000 1.013 186 T CA -0.650 61.494 62.100 0.073 0.000 0.990 186 T CB 1.204 70.112 68.868 0.067 0.000 1.023 186 T HN 0.584 nan 8.240 nan 0.000 0.447 187 L N 2.261 123.637 121.223 0.254 0.000 2.376 187 L HA 0.934 5.273 4.340 -0.002 0.000 0.258 187 L C -1.109 175.893 176.870 0.221 0.000 1.013 187 L CA -0.407 54.584 54.840 0.251 0.000 0.822 187 L CB 2.129 44.362 42.059 0.290 0.000 1.388 187 L HN 0.845 nan 8.230 nan 0.000 0.413 188 S N 1.025 116.884 115.700 0.265 0.000 2.570 188 S HA 0.751 5.220 4.470 -0.002 0.000 0.270 188 S C -1.138 173.719 174.600 0.428 0.000 1.149 188 S CA -0.703 57.668 58.200 0.286 0.000 0.837 188 S CB 1.605 64.938 63.200 0.222 0.000 1.124 188 S HN 0.752 nan 8.310 nan 0.000 0.465 189 S N 0.658 116.618 115.700 0.433 0.000 2.548 189 S HA 0.803 5.272 4.470 -0.002 0.000 0.276 189 S C -0.875 174.068 174.600 0.571 0.000 1.129 189 S CA -0.277 58.227 58.200 0.507 0.000 0.931 189 S CB 1.469 64.989 63.200 0.533 0.000 1.068 189 S HN 1.491 nan 8.310 nan 0.000 0.480 190 S N 2.648 118.601 115.700 0.421 0.000 2.532 190 S HA 0.856 5.325 4.470 -0.002 0.000 0.301 190 S C -0.920 173.603 174.600 -0.128 0.000 1.083 190 S CA -0.661 57.657 58.200 0.197 0.000 1.025 190 S CB 1.611 64.984 63.200 0.288 0.000 1.056 190 S HN 0.964 nan 8.310 nan 0.000 0.494 191 V N 2.187 121.815 119.914 -0.476 0.000 2.760 191 V HA 0.710 4.829 4.120 -0.002 0.000 0.309 191 V C -1.022 174.829 176.094 -0.406 0.000 1.077 191 V CA -0.207 61.692 62.300 -0.668 0.000 0.910 191 V CB 2.268 33.250 31.823 -1.402 0.000 1.008 191 V HN 1.137 nan 8.190 nan 0.000 0.424 192 T N 6.432 120.828 114.554 -0.263 0.000 2.770 192 T HA 0.653 5.002 4.350 -0.002 0.000 0.283 192 T C -0.263 174.348 174.700 -0.148 0.000 0.988 192 T CA -0.280 61.721 62.100 -0.165 0.000 0.957 192 T CB 1.204 70.027 68.868 -0.075 0.000 0.930 192 T HN 1.014 nan 8.240 nan 0.000 0.443 193 V N 0.559 120.399 119.914 -0.124 0.000 3.181 193 V HA 0.891 5.011 4.120 -0.002 0.000 0.314 193 V C 0.387 176.470 176.094 -0.018 0.000 1.173 193 V CA -1.241 61.018 62.300 -0.068 0.000 1.052 193 V CB 1.298 33.091 31.823 -0.050 0.000 1.123 193 V HN 0.867 nan 8.190 nan 0.000 0.454 194 T N -0.934 113.627 114.554 0.012 0.000 2.904 194 T HA 0.278 4.627 4.350 -0.002 0.000 0.290 194 T C 1.295 176.031 174.700 0.060 0.000 1.018 194 T CA 0.276 62.392 62.100 0.027 0.000 1.075 194 T CB 1.003 69.885 68.868 0.024 0.000 0.986 194 T HN 1.505 nan 8.240 nan 0.000 0.523 195 S N 1.790 117.526 115.700 0.059 0.000 2.440 195 S HA -0.071 4.398 4.470 -0.002 0.000 0.238 195 S C 1.111 175.761 174.600 0.084 0.000 1.010 195 S CA 0.416 58.666 58.200 0.084 0.000 0.972 195 S CB -0.759 62.477 63.200 0.059 0.000 0.774 195 S HN 0.740 nan 8.310 nan 0.000 0.501 199 W N 4.409 125.710 121.300 0.000 0.000 2.438 199 W HA 0.624 5.283 4.660 -0.001 0.000 0.324 199 W C -2.932 173.593 176.519 0.009 0.000 1.119 199 W CA -1.854 55.496 57.345 0.008 0.000 1.221 199 W CB 0.816 30.279 29.460 0.006 0.000 1.253 199 W HN 0.027 nan 8.180 nan 0.000 0.555 203 Q N 3.401 123.230 119.800 0.049 0.000 2.313 203 Q HA 0.475 4.814 4.340 -0.002 0.000 0.266 203 Q C -0.389 175.696 176.000 0.142 0.000 0.989 203 Q CA -0.017 55.836 55.803 0.083 0.000 0.890 203 Q CB 0.593 29.387 28.738 0.093 0.000 1.200 203 Q HN 0.547 nan 8.270 nan 0.000 0.396 204 S N 2.767 118.543 115.700 0.126 0.000 2.510 204 S HA 0.396 4.865 4.470 -0.002 0.000 0.279 204 S C -0.020 174.713 174.600 0.222 0.000 1.284 204 S CA -0.545 57.760 58.200 0.174 0.000 1.059 204 S CB 0.172 63.442 63.200 0.117 0.000 0.901 204 S HN 0.467 nan 8.310 nan 0.000 0.491 205 I N 2.952 123.713 120.570 0.318 0.000 2.404 205 I HA 0.417 4.586 4.170 -0.002 0.000 0.293 205 I C 0.294 176.590 176.117 0.298 0.000 0.992 205 I CA -0.312 61.161 61.300 0.290 0.000 1.149 205 I CB 2.050 40.186 38.000 0.227 0.000 1.315 205 I HN 0.610 nan 8.210 nan 0.000 0.446 209 N N 3.721 122.185 118.700 -0.395 0.000 2.444 209 N HA 0.665 5.404 4.740 -0.002 0.000 0.262 209 N C -0.821 174.540 175.510 -0.249 0.000 0.974 209 N CA -0.476 52.431 53.050 -0.238 0.000 0.933 209 N CB 1.947 40.340 38.487 -0.157 0.000 1.137 209 N HN 0.513 nan 8.380 nan 0.000 0.498 210 V N 1.022 120.813 119.914 -0.205 0.000 2.628 210 V HA 0.885 5.004 4.120 -0.002 0.000 0.306 210 V C -0.444 175.561 176.094 -0.149 0.000 1.045 210 V CA -0.798 61.385 62.300 -0.195 0.000 0.905 210 V CB 1.600 33.296 31.823 -0.212 0.000 0.997 210 V HN 0.755 nan 8.190 nan 0.000 0.436 211 A N 2.519 125.254 122.820 -0.142 0.000 2.381 211 A HA 0.629 4.948 4.320 -0.002 0.000 0.299 211 A C -0.882 176.648 177.584 -0.090 0.000 1.049 211 A CA -0.462 51.511 52.037 -0.107 0.000 0.715 211 A CB 0.913 19.852 19.000 -0.101 0.000 1.222 211 A HN 1.002 nan 8.150 nan 0.000 0.428 212 H N 4.779 123.730 119.070 -0.197 0.000 2.539 212 H HA 0.273 4.828 4.556 -0.002 0.000 0.247 212 H C -2.144 173.094 175.328 -0.149 0.000 1.363 212 H CA -2.107 53.811 56.048 -0.216 0.000 1.371 212 H CB 1.139 30.765 29.762 -0.226 0.000 1.438 212 H HN 0.386 nan 8.280 nan 0.000 0.523 213 P HA -0.261 nan 4.420 nan 0.000 0.219 213 P C 1.439 178.527 177.300 -0.353 0.000 1.161 213 P CA 2.313 65.253 63.100 -0.268 0.000 0.909 213 P CB 0.091 31.648 31.700 -0.239 0.000 0.793 214 A N -0.829 121.676 122.820 -0.525 0.000 2.204 214 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 214 A C 1.721 179.073 177.584 -0.386 0.000 1.165 214 A CA 2.188 53.946 52.037 -0.465 0.000 0.671 214 A CB -1.175 17.544 19.000 -0.469 0.000 0.792 214 A HN 0.401 nan 8.150 nan 0.000 0.473 215 S N -3.772 111.681 115.700 -0.411 0.000 2.993 215 S HA 0.327 4.796 4.470 -0.002 0.000 0.257 215 S C 0.451 174.992 174.600 -0.099 0.000 0.997 215 S CA 0.710 58.816 58.200 -0.157 0.000 1.191 215 S CB -0.339 62.860 63.200 -0.001 0.000 1.143 215 S HN 0.852 nan 8.310 nan 0.000 0.655 216 S N 0.910 116.530 115.700 -0.133 0.000 3.445 216 S HA -0.152 4.317 4.470 -0.002 0.000 0.319 216 S C 0.288 174.852 174.600 -0.061 0.000 1.209 216 S CA 1.209 59.355 58.200 -0.089 0.000 0.934 216 S CB -2.430 60.732 63.200 -0.064 0.000 0.999 216 S HN 0.804 nan 8.310 nan 0.000 0.582 217 T N 2.423 116.946 114.554 -0.051 0.000 2.817 217 T HA 0.507 4.856 4.350 -0.002 0.000 0.293 217 T C 0.036 174.708 174.700 -0.045 0.000 0.964 217 T CA -0.254 61.832 62.100 -0.024 0.000 1.085 217 T CB 1.062 69.945 68.868 0.025 0.000 0.921 217 T HN 0.054 nan 8.240 nan 0.000 0.502 218 K N 3.143 123.513 120.400 -0.050 0.000 2.652 218 K HA 0.451 4.770 4.320 -0.002 0.000 0.249 218 K C -1.386 175.177 176.600 -0.062 0.000 0.986 218 K CA -0.732 55.518 56.287 -0.062 0.000 0.867 218 K CB 1.200 33.667 32.500 -0.056 0.000 1.201 218 K HN 0.540 nan 8.250 nan 0.000 0.450 219 V N 0.714 120.579 119.914 -0.081 0.000 2.735 219 V HA 0.735 4.854 4.120 -0.002 0.000 0.310 219 V C -1.248 174.790 176.094 -0.092 0.000 1.061 219 V CA -0.631 61.622 62.300 -0.078 0.000 0.913 219 V CB 2.153 33.924 31.823 -0.086 0.000 1.005 219 V HN 0.549 nan 8.190 nan 0.000 0.428 220 D N 3.364 123.723 120.400 -0.069 0.000 2.425 220 D HA 0.564 5.203 4.640 -0.002 0.000 0.240 220 D C -0.823 175.449 176.300 -0.047 0.000 1.080 220 D CA -0.164 53.795 54.000 -0.068 0.000 0.836 220 D CB 1.981 42.757 40.800 -0.040 0.000 1.125 220 D HN 0.629 nan 8.370 nan 0.000 0.525 221 K N 1.392 121.756 120.400 -0.060 0.000 2.394 221 K HA 0.230 4.549 4.320 -0.002 0.000 0.260 221 K C -0.483 176.137 176.600 0.034 0.000 0.967 221 K CA -0.678 55.601 56.287 -0.013 0.000 0.855 221 K CB 1.309 33.794 32.500 -0.026 0.000 1.101 221 K HN 0.102 nan 8.250 nan 0.000 0.433 222 K N 5.343 125.791 120.400 0.079 0.000 2.297 222 K HA 0.205 4.524 4.320 -0.002 0.000 0.286 222 K C -0.316 176.399 176.600 0.193 0.000 1.053 222 K CA -0.528 55.843 56.287 0.140 0.000 0.940 222 K CB 0.490 33.068 32.500 0.129 0.000 1.019 222 K HN 0.473 nan 8.250 nan 0.000 0.475 223 I N 4.407 125.135 120.570 0.264 0.000 2.396 223 I HA 0.136 4.305 4.170 -0.002 0.000 0.289 223 I C 0.228 176.667 176.117 0.538 0.000 1.056 223 I CA 0.175 61.657 61.300 0.303 0.000 1.365 223 I CB 0.530 38.628 38.000 0.162 0.000 1.407 223 I HN 0.700 nan 8.210 nan 0.000 0.509 224 E N 7.098 127.570 120.200 0.454 0.000 2.244 224 E HA 0.471 4.820 4.350 -0.002 0.000 0.266 224 E C -2.417 174.457 176.600 0.457 0.000 0.914 224 E CA -1.902 54.744 56.400 0.409 0.000 0.794 224 E CB 1.485 31.297 29.700 0.187 0.000 1.210 224 E HN 0.336 nan 8.360 nan 0.000 0.414 225 P HA -0.011 nan 4.420 nan 0.000 0.264 225 P C -0.261 177.134 177.300 0.159 0.000 1.183 225 P CA 0.544 63.717 63.100 0.122 0.000 0.763 225 P CB 0.564 32.146 31.700 -0.197 0.000 0.807 226 R N 0.359 120.979 120.500 0.200 0.000 4.232 226 R HA 0.227 4.566 4.340 -0.002 0.000 0.092 226 R C -0.337 176.055 176.300 0.152 0.000 0.561 226 R CA 0.144 56.324 56.100 0.134 0.000 0.559 226 R CB -1.262 29.095 30.300 0.094 0.000 1.231 226 R HN 0.673 nan 8.270 nan 0.000 0.531 227 G N 0.000 108.865 108.800 0.108 0.000 5.446 227 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 227 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 227 G CA 0.000 45.151 45.100 0.085 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925