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 1jy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 R N 1.240 121.799 120.500 0.098 0.000 2.686 2 R HA 0.489 nan 4.340 nan 0.000 0.286 2 R C -2.226 174.092 176.300 0.030 0.000 0.969 2 R CA -1.632 54.504 56.100 0.059 0.000 0.898 2 R CB 3.596 33.921 30.300 0.042 0.000 1.183 2 R HN 0.620 8.843 8.270 0.109 0.112 0.456 3 I N 0.853 121.437 120.570 0.024 0.000 2.525 3 I HA 0.535 nan 4.170 nan 0.000 0.301 3 I C -1.045 175.087 176.117 0.024 0.000 0.992 3 I CA -2.225 59.092 61.300 0.027 0.000 1.162 3 I CB 2.467 40.487 38.000 0.034 0.000 1.332 3 I HN 0.323 8.548 8.210 0.024 0.000 0.458 4 G N 5.942 114.764 108.800 0.038 0.000 2.660 4 G HA2 0.399 nan 3.960 nan 0.000 0.294 4 G HA3 0.399 nan 3.960 nan 0.000 0.294 4 G C -2.979 171.985 174.900 0.106 0.000 1.369 4 G CA -0.692 44.438 45.100 0.050 0.000 0.912 4 G HN 0.469 8.783 8.290 0.041 0.000 0.479 5 H N 0.386 119.467 119.070 0.018 0.000 2.865 5 H HA 0.600 nan 4.556 nan 0.000 0.362 5 H C -1.562 173.798 175.328 0.054 0.000 1.114 5 H CA -1.439 54.630 56.048 0.035 0.000 1.208 5 H CB 2.980 32.761 29.762 0.032 0.000 1.727 5 H HN -0.067 8.295 8.280 0.137 0.000 0.534 6 G N 3.002 111.388 108.800 -0.689 0.000 2.612 6 G HA2 0.290 nan 3.960 nan 0.000 0.298 6 G HA3 0.290 nan 3.960 nan 0.000 0.298 6 G C -3.421 171.252 174.900 -0.380 0.000 1.336 6 G CA -0.979 43.894 45.100 -0.379 0.000 0.953 6 G HN 0.852 8.575 8.290 -0.773 0.103 0.482 7 F N 0.499 120.321 119.950 -0.213 0.000 2.596 7 F HA 0.695 nan 4.527 nan 0.000 0.311 7 F C -2.578 173.207 175.800 -0.026 0.000 1.116 7 F CA -1.194 56.758 58.000 -0.081 0.000 0.957 7 F CB 3.321 42.351 39.000 0.050 0.000 1.250 7 F HN -0.113 8.216 8.300 0.048 0.000 0.444 8 D N 5.602 125.491 120.400 -0.851 0.000 2.602 8 D HA 0.241 nan 4.640 nan 0.000 0.236 8 D C -2.873 172.969 176.300 -0.763 0.000 1.209 8 D CA -1.355 52.281 54.000 -0.607 0.000 0.831 8 D CB 4.357 45.024 40.800 -0.221 0.000 1.478 8 D HN 0.333 8.087 8.370 -1.028 0.000 0.438 9 V N 0.801 120.375 119.914 -0.567 0.000 2.888 9 V HA 0.510 nan 4.120 nan 0.000 0.309 9 V C -1.419 174.313 176.094 -0.604 0.000 1.114 9 V CA -0.704 61.350 62.300 -0.409 0.000 0.940 9 V CB 3.623 35.321 31.823 -0.208 0.000 1.021 9 V HN 0.047 7.912 8.190 -0.542 0.000 0.426 10 H N 3.597 122.586 119.070 -0.135 0.000 2.865 10 H HA 0.442 nan 4.556 nan 0.000 0.362 10 H C -1.874 173.336 175.328 -0.197 0.000 1.114 10 H CA -0.959 55.005 56.048 -0.140 0.000 1.208 10 H CB 4.483 34.163 29.762 -0.137 0.000 1.727 10 H HN 0.465 8.654 8.280 -0.151 0.000 0.534 11 A N 1.414 124.222 122.820 -0.019 0.000 2.316 11 A HA 0.425 nan 4.320 nan 0.000 0.284 11 A C -1.313 176.254 177.584 -0.029 0.000 1.115 11 A CA -1.502 50.501 52.037 -0.056 0.000 0.812 11 A CB 1.298 20.299 19.000 0.001 0.000 1.064 11 A HN 0.791 8.976 8.150 0.059 0.000 0.489 12 F N 1.164 121.185 119.950 0.118 0.000 2.459 12 F HA 0.074 nan 4.527 nan 0.000 0.346 12 F C 0.929 176.780 175.800 0.086 0.000 1.128 12 F CA 0.973 59.045 58.000 0.120 0.000 1.268 12 F CB 0.658 39.755 39.000 0.162 0.000 1.161 12 F HN -0.278 8.066 8.300 0.073 0.000 0.583 13 G N 0.306 109.286 108.800 0.300 0.000 2.658 13 G HA2 -0.040 nan 3.960 nan 0.000 0.301 13 G HA3 -0.040 nan 3.960 nan 0.000 0.301 13 G C -1.951 173.023 174.900 0.124 0.000 1.481 13 G CA 0.287 45.486 45.100 0.165 0.000 0.931 13 G HN 0.393 8.775 8.290 0.357 0.122 0.573 14 G N 2.094 110.941 108.800 0.077 0.000 2.632 14 G HA2 -0.312 nan 3.960 nan 0.000 0.224 14 G HA3 -0.312 nan 3.960 nan 0.000 0.224 14 G C -0.993 173.926 174.900 0.033 0.000 1.341 14 G CA -0.519 44.610 45.100 0.048 0.000 0.880 14 G HN -0.263 8.069 8.290 0.069 0.000 0.566 15 E N 0.745 120.957 120.200 0.020 0.000 2.283 15 E HA 0.312 nan 4.350 nan 0.000 0.267 15 E C -0.046 176.570 176.600 0.027 0.000 1.045 15 E CA -1.121 55.280 56.400 0.002 0.000 0.884 15 E CB 0.856 30.552 29.700 -0.006 0.000 1.106 15 E HN 0.145 8.518 8.360 0.022 0.000 0.408 16 G N 0.219 109.029 108.800 0.017 0.000 2.553 16 G HA2 0.116 nan 3.960 nan 0.000 0.278 16 G HA3 0.116 nan 3.960 nan 0.000 0.278 16 G C -1.489 173.436 174.900 0.042 0.000 1.349 16 G CA -1.151 43.986 45.100 0.061 0.000 1.037 16 G HN -0.421 7.856 8.290 -0.022 0.000 0.508 17 P HA 0.298 nan 4.420 nan 0.000 0.293 17 P C -1.269 176.078 177.300 0.079 0.000 1.304 17 P CA -0.642 62.500 63.100 0.070 0.000 0.767 17 P CB 1.787 33.508 31.700 0.034 0.000 1.247 18 I N -6.476 114.137 120.570 0.072 0.000 2.797 18 I HA 0.514 nan 4.170 nan 0.000 0.307 18 I C -1.142 174.963 176.117 -0.020 0.000 1.033 18 I CA -2.250 59.079 61.300 0.048 0.000 1.071 18 I CB 3.128 41.179 38.000 0.085 0.000 1.255 18 I HN 0.227 8.472 8.210 0.058 0.000 0.445 19 I N 1.844 122.386 120.570 -0.046 0.000 2.355 19 I HA 0.518 nan 4.170 nan 0.000 0.288 19 I C -1.490 174.577 176.117 -0.084 0.000 0.999 19 I CA -1.618 59.645 61.300 -0.063 0.000 1.163 19 I CB -0.501 37.455 38.000 -0.074 0.000 1.316 19 I HN 0.508 8.687 8.210 -0.051 0.000 0.454 20 I N 4.548 125.076 120.570 -0.069 0.000 2.447 20 I HA 0.206 nan 4.170 nan 0.000 0.287 20 I C 0.608 176.713 176.117 -0.020 0.000 1.023 20 I CA -1.799 59.460 61.300 -0.068 0.000 1.083 20 I CB 1.407 39.362 38.000 -0.075 0.000 1.245 20 I HN 0.546 8.720 8.210 -0.060 0.000 0.434 21 G N 8.396 117.184 108.800 -0.021 0.000 2.225 21 G HA2 -0.410 nan 3.960 nan 0.000 0.267 21 G HA3 -0.410 nan 3.960 nan 0.000 0.267 21 G C 0.182 175.152 174.900 0.117 0.000 1.024 21 G CA 0.788 45.907 45.100 0.032 0.000 0.784 21 G HN 1.032 9.713 8.290 -0.059 -0.426 0.507 22 G N -3.388 105.441 108.800 0.048 0.000 2.234 22 G HA2 -0.431 nan 3.960 nan 0.000 0.260 22 G HA3 -0.431 nan 3.960 nan 0.000 0.260 22 G C -0.281 174.720 174.900 0.168 0.000 0.987 22 G CA 0.007 45.121 45.100 0.023 0.000 0.625 22 G HN 0.084 8.692 8.290 -0.016 -0.328 0.532 23 V N 2.307 122.347 119.914 0.210 0.000 2.465 23 V HA 0.006 nan 4.120 nan 0.000 0.279 23 V C -0.689 175.423 176.094 0.031 0.000 1.045 23 V CA -0.789 61.621 62.300 0.183 0.000 0.938 23 V CB 0.648 32.540 31.823 0.114 0.000 0.986 23 V HN -0.387 7.703 8.190 0.147 0.188 0.467 24 R N 7.586 128.108 120.500 0.037 0.000 2.248 24 R HA 0.283 nan 4.340 nan 0.000 0.337 24 R C -0.572 175.683 176.300 -0.076 0.000 1.085 24 R CA 0.437 56.531 56.100 -0.011 0.000 0.934 24 R CB -0.178 30.133 30.300 0.018 0.000 1.034 24 R HN 0.328 8.658 8.270 0.100 0.000 0.465 25 I N 8.155 128.641 120.570 -0.140 0.000 2.339 25 I HA 0.376 nan 4.170 nan 0.000 0.290 25 I C -1.819 174.261 176.117 -0.062 0.000 0.994 25 I CA -3.386 57.762 61.300 -0.254 0.000 1.191 25 I CB 1.787 39.541 38.000 -0.409 0.000 1.343 25 I HN 0.919 8.960 8.210 -0.103 0.107 0.458 26 P HA -0.091 nan 4.420 nan 0.000 0.268 26 P C -2.007 175.395 177.300 0.169 0.000 1.204 26 P CA 0.130 63.274 63.100 0.073 0.000 0.768 26 P CB 0.323 32.066 31.700 0.072 0.000 0.842 27 Y N 2.618 122.902 120.300 -0.027 0.000 2.604 27 Y HA 0.007 nan 4.550 nan 0.000 0.331 27 Y C -0.938 174.921 175.900 -0.068 0.000 1.158 27 Y CA -1.628 56.442 58.100 -0.050 0.000 1.056 27 Y CB 3.011 41.443 38.460 -0.048 0.000 1.330 27 Y HN -0.477 7.883 8.280 0.134 0.000 0.457 28 E N 1.009 120.758 120.200 -0.751 0.000 2.049 28 E HA -0.274 nan 4.350 nan 0.000 0.198 28 E C -0.324 176.030 176.600 -0.409 0.000 1.007 28 E CA 2.235 58.300 56.400 -0.558 0.000 0.809 28 E CB 0.086 29.385 29.700 -0.668 0.000 0.749 28 E HN 0.157 7.776 8.360 -1.234 0.000 0.450 29 K N -2.025 118.040 120.400 -0.559 0.000 2.185 29 K HA 0.226 nan 4.320 nan 0.000 0.240 29 K C -0.840 175.866 176.600 0.177 0.000 0.983 29 K CA -1.672 54.520 56.287 -0.158 0.000 0.873 29 K CB 1.686 34.064 32.500 -0.203 0.000 1.118 29 K HN -0.546 6.964 8.250 -1.233 0.000 0.441 30 G N -1.855 107.081 108.800 0.227 0.000 2.753 30 G HA2 0.403 nan 3.960 nan 0.000 0.285 30 G HA3 0.403 nan 3.960 nan 0.000 0.285 30 G C -2.322 172.797 174.900 0.366 0.000 1.344 30 G CA -2.037 43.224 45.100 0.269 0.000 1.050 30 G HN -0.183 8.109 8.290 0.159 0.094 0.532 31 L N -1.164 120.175 121.223 0.193 0.000 2.329 31 L HA 0.591 nan 4.340 nan 0.000 0.279 31 L C -0.367 176.520 176.870 0.027 0.000 1.014 31 L CA -0.939 53.954 54.840 0.088 0.000 0.814 31 L CB 2.420 44.461 42.059 -0.030 0.000 1.257 31 L HN 0.180 8.484 8.230 0.124 0.000 0.424 32 L N 3.438 124.687 121.223 0.043 0.000 2.305 32 L HA 0.187 nan 4.340 nan 0.000 0.281 32 L C -1.560 175.314 176.870 0.007 0.000 1.085 32 L CA -0.138 54.726 54.840 0.040 0.000 0.813 32 L CB 0.152 42.255 42.059 0.074 0.000 1.157 32 L HN 0.847 9.007 8.230 0.063 0.107 0.436 33 A N 1.935 124.744 122.820 -0.018 0.000 2.567 33 A HA 0.006 nan 4.320 nan 0.000 0.291 33 A C -1.533 176.094 177.584 0.072 0.000 1.048 33 A CA -0.366 51.654 52.037 -0.027 0.000 0.661 33 A CB 1.403 20.157 19.000 -0.411 0.000 1.288 33 A HN -0.249 7.901 8.150 0.000 0.000 0.424 34 H N -0.315 118.774 119.070 0.033 0.000 2.321 34 H HA -0.173 nan 4.556 nan 0.000 0.300 34 H C 0.365 175.721 175.328 0.046 0.000 1.087 34 H CA 2.227 58.307 56.048 0.055 0.000 1.319 34 H CB 0.667 30.483 29.762 0.091 0.000 1.379 34 H HN 0.404 8.834 8.280 0.250 0.000 0.501 35 S N -3.129 112.576 115.700 0.008 0.000 2.397 35 S HA -0.093 nan 4.470 nan 0.000 0.261 35 S C 0.312 174.872 174.600 -0.067 0.000 1.187 35 S CA -1.126 57.041 58.200 -0.056 0.000 1.023 35 S CB 2.465 65.697 63.200 0.054 0.000 1.103 35 S HN -0.641 7.744 8.310 0.125 0.000 0.474 36 D N -3.235 117.123 120.400 -0.070 0.000 2.378 36 D HA -0.098 nan 4.640 nan 0.000 0.227 36 D C 1.337 177.534 176.300 -0.172 0.000 1.012 36 D CA -0.145 53.794 54.000 -0.101 0.000 0.905 36 D CB -0.140 40.603 40.800 -0.094 0.000 0.895 36 D HN -0.333 8.008 8.370 -0.047 0.000 0.532 37 G N -1.906 106.742 108.800 -0.254 0.000 2.160 37 G HA2 -0.519 nan 3.960 nan 0.000 0.251 37 G HA3 -0.519 nan 3.960 nan 0.000 0.251 37 G C -0.767 173.798 174.900 -0.558 0.000 1.008 37 G CA 0.305 45.071 45.100 -0.558 0.000 0.724 37 G HN -0.475 7.645 8.290 -0.138 0.086 0.514 38 D N 1.244 121.331 120.400 -0.522 0.000 2.380 38 D HA -0.059 nan 4.640 nan 0.000 0.270 38 D C 1.007 176.968 176.300 -0.565 0.000 1.363 38 D CA 0.448 54.190 54.000 -0.430 0.000 1.057 38 D CB -0.088 40.537 40.800 -0.292 0.000 1.096 38 D HN -0.611 7.754 8.370 -0.410 -0.241 0.524 39 V N 4.711 124.456 119.914 -0.282 0.000 2.392 39 V HA -0.384 nan 4.120 nan 0.000 0.249 39 V C 1.182 177.190 176.094 -0.144 0.000 1.059 39 V CA 3.211 65.425 62.300 -0.143 0.000 1.051 39 V CB -0.850 30.919 31.823 -0.090 0.000 0.658 39 V HN -0.091 7.970 8.190 -0.215 0.000 0.455 40 A N -0.901 121.840 122.820 -0.132 0.000 1.898 40 A HA -0.241 nan 4.320 nan 0.000 0.216 40 A C 1.959 179.510 177.584 -0.056 0.000 1.181 40 A CA 3.305 55.292 52.037 -0.084 0.000 0.620 40 A CB -0.726 18.236 19.000 -0.063 0.000 0.819 40 A HN -0.455 7.694 8.150 -0.146 -0.086 0.442 41 L N -3.260 117.924 121.223 -0.065 0.000 2.156 41 L HA -0.437 nan 4.340 nan 0.000 0.208 41 L C 2.436 179.367 176.870 0.102 0.000 1.095 41 L CA 2.905 57.744 54.840 -0.002 0.000 0.770 41 L CB -0.447 41.606 42.059 -0.011 0.000 0.914 41 L HN -0.444 8.002 8.230 -0.118 -0.287 0.439 42 H N -0.447 118.613 119.070 -0.017 0.000 2.299 42 H HA -0.376 nan 4.556 nan 0.000 0.302 42 H C 1.834 177.146 175.328 -0.027 0.000 1.078 42 H CA 3.275 59.324 56.048 0.001 0.000 1.323 42 H CB -0.006 29.778 29.762 0.037 0.000 1.381 42 H HN -0.250 8.012 8.280 -0.029 0.000 0.498 43 A N -0.834 122.028 122.820 0.070 0.000 1.883 43 A HA -0.314 nan 4.320 nan 0.000 0.217 43 A C 1.908 179.474 177.584 -0.030 0.000 1.186 43 A CA 3.029 55.049 52.037 -0.029 0.000 0.624 43 A CB -0.636 18.309 19.000 -0.091 0.000 0.822 43 A HN -0.271 7.909 8.150 0.050 0.000 0.444 44 L N -2.715 118.499 121.223 -0.015 0.000 2.042 44 L HA -0.368 nan 4.340 nan 0.000 0.210 44 L C 2.045 178.915 176.870 -0.000 0.000 1.076 44 L CA 3.166 57.993 54.840 -0.021 0.000 0.749 44 L CB -0.464 41.579 42.059 -0.026 0.000 0.893 44 L HN -0.138 8.087 8.230 -0.008 0.000 0.432 45 T N 2.443 117.019 114.554 0.036 0.000 2.708 45 T HA -0.397 nan 4.350 nan 0.000 0.266 45 T C 2.023 176.750 174.700 0.045 0.000 1.037 45 T CA 5.409 67.547 62.100 0.065 0.000 1.146 45 T CB -0.917 68.014 68.868 0.105 0.000 0.865 45 T HN 0.276 8.364 8.240 0.054 0.185 0.435 46 D N 1.616 122.030 120.400 0.023 0.000 2.144 46 D HA -0.214 nan 4.640 nan 0.000 0.199 46 D C 1.925 178.222 176.300 -0.005 0.000 0.984 46 D CA 3.252 57.255 54.000 0.005 0.000 0.834 46 D CB -0.523 40.275 40.800 -0.003 0.000 0.955 46 D HN -0.073 8.313 8.370 0.027 0.000 0.465 47 A N 0.040 122.846 122.820 -0.023 0.000 1.877 47 A HA -0.214 nan 4.320 nan 0.000 0.216 47 A C 2.188 179.772 177.584 -0.001 0.000 1.186 47 A CA 3.160 55.183 52.037 -0.022 0.000 0.620 47 A CB -0.549 18.426 19.000 -0.042 0.000 0.822 47 A HN -0.337 7.694 8.150 -0.029 0.101 0.443 48 L N -1.910 119.320 121.223 0.012 0.000 2.027 48 L HA -0.403 nan 4.340 nan 0.000 0.206 48 L C 2.405 179.288 176.870 0.021 0.000 1.074 48 L CA 3.091 57.955 54.840 0.041 0.000 0.745 48 L CB -0.143 41.975 42.059 0.099 0.000 0.898 48 L HN -0.413 7.824 8.230 0.010 0.000 0.433 49 L N -2.599 118.639 121.223 0.025 0.000 2.046 49 L HA -0.390 nan 4.340 nan 0.000 0.208 49 L C 2.399 179.249 176.870 -0.034 0.000 1.077 49 L CA 3.119 57.956 54.840 -0.004 0.000 0.747 49 L CB -0.736 41.319 42.059 -0.006 0.000 0.896 49 L HN 0.381 8.633 8.230 0.037 0.000 0.432 50 G N -1.816 106.973 108.800 -0.018 0.000 2.421 50 G HA2 -0.362 nan 3.960 nan 0.000 0.216 50 G HA3 -0.362 nan 3.960 nan 0.000 0.216 50 G C 1.370 176.246 174.900 -0.039 0.000 1.171 50 G CA 1.970 47.062 45.100 -0.012 0.000 0.775 50 G HN 0.239 8.413 8.290 -0.005 0.113 0.543 51 A N 2.080 124.864 122.820 -0.060 0.000 2.019 51 A HA -0.180 nan 4.320 nan 0.000 0.219 51 A C 0.990 178.417 177.584 -0.262 0.000 1.164 51 A CA 2.606 54.578 52.037 -0.108 0.000 0.644 51 A CB -0.531 18.415 19.000 -0.090 0.000 0.805 51 A HN 0.010 8.136 8.150 -0.039 0.000 0.449 52 A N -5.391 117.241 122.820 -0.313 0.000 2.251 52 A HA 0.098 nan 4.320 nan 0.000 0.209 52 A C -0.936 176.563 177.584 -0.142 0.000 1.187 52 A CA -0.600 51.142 52.037 -0.491 0.000 0.823 52 A CB -0.178 18.599 19.000 -0.373 0.000 0.846 52 A HN -0.276 7.631 8.150 -0.195 0.125 0.486 53 A N -3.074 119.699 122.820 -0.078 0.000 2.791 53 A HA -0.292 nan 4.320 nan 0.000 0.292 53 A C -0.191 177.388 177.584 -0.009 0.000 1.487 53 A CA 1.208 53.236 52.037 -0.016 0.000 0.760 53 A CB -2.117 16.896 19.000 0.020 0.000 1.031 53 A HN -0.273 7.615 8.150 -0.093 0.206 0.503 54 L N -3.642 117.565 121.223 -0.027 0.000 2.728 54 L HA 0.096 nan 4.340 nan 0.000 0.238 54 L C 0.255 177.096 176.870 -0.048 0.000 1.143 54 L CA -0.569 54.254 54.840 -0.029 0.000 0.937 54 L CB 0.128 42.170 42.059 -0.029 0.000 1.225 54 L HN 0.159 8.252 8.230 -0.041 0.113 0.507 55 G N -0.619 108.158 108.800 -0.038 0.000 2.754 55 G HA2 -0.407 nan 3.960 nan 0.000 0.241 55 G HA3 -0.407 nan 3.960 nan 0.000 0.241 55 G C -1.731 173.143 174.900 -0.043 0.000 1.281 55 G CA -0.230 44.844 45.100 -0.043 0.000 0.971 55 G HN -0.067 8.148 8.290 -0.028 0.058 0.569 56 D N -0.050 120.309 120.400 -0.069 0.000 2.643 56 D HA 0.218 nan 4.640 nan 0.000 0.283 56 D C 0.033 176.264 176.300 -0.116 0.000 1.242 56 D CA -1.386 52.577 54.000 -0.062 0.000 0.863 56 D CB 1.875 42.655 40.800 -0.033 0.000 1.382 56 D HN -0.389 7.925 8.370 -0.092 0.000 0.444 57 I N -0.527 119.993 120.570 -0.083 0.000 2.208 57 I HA -0.361 nan 4.170 nan 0.000 0.245 57 I C 1.171 177.199 176.117 -0.149 0.000 1.097 57 I CA 3.122 64.370 61.300 -0.086 0.000 1.363 57 I CB 0.417 38.399 38.000 -0.030 0.000 1.051 57 I HN 0.494 9.067 8.210 -0.047 -0.392 0.413 58 G N -1.580 107.152 108.800 -0.112 0.000 2.422 58 G HA2 -0.376 nan 3.960 nan 0.000 0.218 58 G HA3 -0.376 nan 3.960 nan 0.000 0.218 58 G C 0.341 175.163 174.900 -0.130 0.000 1.140 58 G CA 1.510 46.551 45.100 -0.097 0.000 0.775 58 G HN -0.510 7.822 8.290 -0.086 -0.094 0.545 59 K N 0.407 120.715 120.400 -0.154 0.000 2.057 59 K HA -0.162 nan 4.320 nan 0.000 0.206 59 K C 1.583 178.034 176.600 -0.249 0.000 1.050 59 K CA 2.241 58.436 56.287 -0.154 0.000 0.935 59 K CB -0.037 32.386 32.500 -0.128 0.000 0.715 59 K HN -0.298 8.156 8.250 -0.140 -0.289 0.439 60 L N -3.878 117.064 121.223 -0.468 0.000 2.209 60 L HA -0.056 nan 4.340 nan 0.000 0.207 60 L C 0.435 176.700 176.870 -1.008 0.000 1.094 60 L CA 2.065 56.410 54.840 -0.825 0.000 0.790 60 L CB 1.219 42.484 42.059 -1.324 0.000 0.932 60 L HN -0.694 7.265 8.230 -0.452 0.000 0.447 61 F N -3.188 116.555 119.950 -0.345 0.000 2.660 61 F HA 0.336 nan 4.527 nan 0.000 0.352 61 F C -2.261 173.261 175.800 -0.462 0.000 1.257 61 F CA -3.892 53.598 58.000 -0.851 0.000 1.200 61 F CB -0.408 37.919 39.000 -1.122 0.000 1.473 61 F HN -0.188 7.748 8.300 -0.607 0.000 0.561 62 P HA -0.071 nan 4.420 nan 0.000 0.261 62 P C 0.332 177.771 177.300 0.232 0.000 1.173 62 P CA 0.171 63.367 63.100 0.159 0.000 0.760 62 P CB 0.493 32.310 31.700 0.196 0.000 0.783 63 D N 2.847 123.266 120.400 0.032 0.000 2.221 63 D HA -0.259 nan 4.640 nan 0.000 0.204 63 D C 1.140 177.193 176.300 -0.412 0.000 0.982 63 D CA 2.829 56.701 54.000 -0.214 0.000 0.857 63 D CB -0.254 40.457 40.800 -0.148 0.000 0.934 63 D HN 0.604 8.980 8.370 0.010 0.000 0.475 64 T N -7.277 107.209 114.554 -0.113 0.000 2.812 64 T HA -0.130 nan 4.350 nan 0.000 0.264 64 T C 0.734 175.439 174.700 0.008 0.000 1.042 64 T CA 0.840 62.899 62.100 -0.068 0.000 1.140 64 T CB -0.228 68.632 68.868 -0.012 0.000 0.870 64 T HN -0.345 7.845 8.240 -0.025 0.034 0.445 65 D N 4.068 124.539 120.400 0.119 0.000 2.389 65 D HA 0.154 nan 4.640 nan 0.000 0.263 65 D C -0.057 176.280 176.300 0.062 0.000 1.255 65 D CA -2.594 51.438 54.000 0.053 0.000 0.914 65 D CB 0.351 41.181 40.800 0.050 0.000 1.116 65 D HN -0.547 7.851 8.370 0.193 0.088 0.502 66 P HA -0.107 nan 4.420 nan 0.000 0.228 66 P C 0.347 177.576 177.300 -0.118 0.000 1.151 66 P CA 1.185 64.309 63.100 0.039 0.000 0.770 66 P CB 0.011 31.712 31.700 0.002 0.000 0.786 67 A N 0.195 122.799 122.820 -0.359 0.000 2.067 67 A HA -0.127 nan 4.320 nan 0.000 0.219 67 A C 0.376 177.703 177.584 -0.427 0.000 1.158 67 A CA 2.135 53.887 52.037 -0.476 0.000 0.661 67 A CB -0.507 18.078 19.000 -0.692 0.000 0.801 67 A HN -0.092 8.072 8.150 -0.438 -0.277 0.452 68 F N -4.921 115.043 119.950 0.022 0.000 2.660 68 F HA 0.066 nan 4.527 nan 0.000 0.302 68 F C -0.573 174.942 175.800 -0.475 0.000 1.103 68 F CA -1.293 56.651 58.000 -0.094 0.000 1.340 68 F CB -0.006 39.053 39.000 0.099 0.000 1.048 68 F HN -0.836 7.172 8.300 -0.426 0.036 0.551 69 K N 1.026 121.184 120.400 -0.404 0.000 2.312 69 K HA -0.162 nan 4.320 nan 0.000 0.287 69 K C 0.765 177.216 176.600 -0.248 0.000 1.062 69 K CA 0.626 56.587 56.287 -0.544 0.000 0.934 69 K CB -0.265 32.086 32.500 -0.247 0.000 1.027 69 K HN -0.623 7.334 8.250 -0.222 0.160 0.478 70 G N 6.283 114.953 108.800 -0.215 0.000 2.162 70 G HA2 -0.427 nan 3.960 nan 0.000 0.260 70 G HA3 -0.427 nan 3.960 nan 0.000 0.260 70 G C -0.471 174.371 174.900 -0.096 0.000 0.976 70 G CA -0.136 44.894 45.100 -0.117 0.000 0.655 70 G HN 0.731 8.742 8.290 -0.274 0.115 0.533 71 A N 0.683 123.443 122.820 -0.100 0.000 2.561 71 A HA -0.249 nan 4.320 nan 0.000 0.234 71 A C -1.295 176.250 177.584 -0.065 0.000 1.055 71 A CA 0.334 52.335 52.037 -0.059 0.000 0.756 71 A CB 0.599 19.594 19.000 -0.008 0.000 0.986 71 A HN -0.699 7.290 8.150 -0.148 0.072 0.505 72 D N 1.565 121.920 120.400 -0.076 0.000 2.336 72 D HA 0.034 nan 4.640 nan 0.000 0.249 72 D C 0.834 177.077 176.300 -0.094 0.000 1.213 72 D CA -0.975 52.970 54.000 -0.091 0.000 0.870 72 D CB 0.126 40.865 40.800 -0.102 0.000 1.076 72 D HN 0.182 8.509 8.370 -0.072 0.000 0.483 73 S N 7.290 122.951 115.700 -0.066 0.000 2.465 73 S HA -0.397 nan 4.470 nan 0.000 0.241 73 S C 1.658 176.219 174.600 -0.066 0.000 1.000 73 S CA 3.389 61.574 58.200 -0.025 0.000 0.964 73 S CB 0.184 63.407 63.200 0.039 0.000 0.763 73 S HN 0.112 8.813 8.310 -0.067 -0.432 0.512 74 R N 0.745 121.184 120.500 -0.103 0.000 2.115 74 R HA -0.246 nan 4.340 nan 0.000 0.226 74 R C 1.978 178.218 176.300 -0.100 0.000 1.100 74 R CA 3.483 59.518 56.100 -0.109 0.000 0.980 74 R CB -0.219 29.978 30.300 -0.172 0.000 0.875 74 R HN 0.125 8.590 8.270 -0.118 -0.266 0.445 75 E N 0.809 120.938 120.200 -0.119 0.000 2.072 75 E HA -0.287 nan 4.350 nan 0.000 0.191 75 E C 2.483 178.972 176.600 -0.185 0.000 0.985 75 E CA 3.081 59.409 56.400 -0.119 0.000 0.801 75 E CB -0.244 29.387 29.700 -0.115 0.000 0.750 75 E HN -0.119 8.045 8.360 -0.122 0.122 0.452 76 L N -1.651 119.398 121.223 -0.291 0.000 2.093 76 L HA -0.282 nan 4.340 nan 0.000 0.208 76 L C 2.263 179.016 176.870 -0.195 0.000 1.085 76 L CA 2.690 57.199 54.840 -0.553 0.000 0.755 76 L CB -0.362 41.319 42.059 -0.630 0.000 0.904 76 L HN -0.541 7.475 8.230 -0.234 0.074 0.435 77 L N -0.487 120.699 121.223 -0.063 0.000 2.017 77 L HA -0.373 nan 4.340 nan 0.000 0.208 77 L C 1.700 178.637 176.870 0.112 0.000 1.073 77 L CA 3.303 58.167 54.840 0.040 0.000 0.745 77 L CB -0.430 41.633 42.059 0.006 0.000 0.894 77 L HN 0.009 8.001 8.230 -0.087 0.186 0.432 78 R N -1.996 118.550 120.500 0.076 0.000 2.091 78 R HA -0.466 nan 4.340 nan 0.000 0.238 78 R C 2.248 178.662 176.300 0.191 0.000 1.136 78 R CA 3.932 60.126 56.100 0.156 0.000 0.959 78 R CB -0.403 29.948 30.300 0.085 0.000 0.856 78 R HN 0.020 8.296 8.270 0.010 0.000 0.437 79 E N -0.361 119.911 120.200 0.120 0.000 2.051 79 E HA -0.269 nan 4.350 nan 0.000 0.192 79 E C 1.871 178.621 176.600 0.251 0.000 0.991 79 E CA 2.670 59.167 56.400 0.162 0.000 0.799 79 E CB -0.647 29.136 29.700 0.138 0.000 0.748 79 E HN -0.389 7.993 8.360 0.037 0.000 0.449 80 A N -0.403 122.616 122.820 0.332 0.000 1.933 80 A HA -0.213 nan 4.320 nan 0.000 0.218 80 A C 1.891 179.640 177.584 0.275 0.000 1.175 80 A CA 2.992 55.213 52.037 0.307 0.000 0.628 80 A CB -0.927 18.265 19.000 0.321 0.000 0.814 80 A HN -0.163 8.167 8.150 0.300 0.000 0.444 81 W N -0.828 120.518 121.300 0.076 0.000 2.388 81 W HA -0.411 nan 4.660 nan 0.000 0.294 81 W C 1.301 177.857 176.519 0.061 0.000 1.212 81 W CA 2.494 59.872 57.345 0.056 0.000 1.271 81 W CB 0.477 29.962 29.460 0.041 0.000 1.126 81 W HN 0.107 8.438 8.180 0.405 0.092 0.535 82 R N -0.454 120.046 120.500 -0.000 0.000 2.080 82 R HA -0.491 nan 4.340 nan 0.000 0.236 82 R C 2.101 178.319 176.300 -0.136 0.000 1.137 82 R CA 4.100 60.127 56.100 -0.123 0.000 0.943 82 R CB -0.208 30.094 30.300 0.004 0.000 0.846 82 R HN 0.233 8.414 8.270 0.171 0.192 0.431 83 R N -2.100 118.382 120.500 -0.031 0.000 2.091 83 R HA -0.309 nan 4.340 nan 0.000 0.238 83 R C 2.761 179.032 176.300 -0.049 0.000 1.136 83 R CA 3.264 59.350 56.100 -0.023 0.000 0.959 83 R CB -0.240 30.072 30.300 0.020 0.000 0.856 83 R HN -0.101 8.192 8.270 0.039 0.000 0.437 84 I N 0.053 120.583 120.570 -0.066 0.000 2.179 84 I HA -0.524 nan 4.170 nan 0.000 0.242 84 I C 2.199 178.247 176.117 -0.116 0.000 1.088 84 I CA 3.786 65.059 61.300 -0.045 0.000 1.357 84 I CB -0.303 37.697 38.000 0.001 0.000 1.051 84 I HN -0.038 8.077 8.210 -0.036 0.074 0.409 85 Q N -1.482 118.051 119.800 -0.445 0.000 2.170 85 Q HA -0.341 nan 4.340 nan 0.000 0.203 85 Q C 2.965 178.840 176.000 -0.208 0.000 0.976 85 Q CA 3.093 58.634 55.803 -0.437 0.000 0.858 85 Q CB -0.252 28.102 28.738 -0.641 0.000 0.907 85 Q HN 0.101 8.000 8.270 -0.618 0.000 0.433 86 A N 0.562 123.289 122.820 -0.156 0.000 1.969 86 A HA -0.149 nan 4.320 nan 0.000 0.218 86 A C 1.001 178.541 177.584 -0.072 0.000 1.169 86 A CA 2.464 54.444 52.037 -0.096 0.000 0.635 86 A CB -0.624 18.337 19.000 -0.066 0.000 0.810 86 A HN -0.108 7.829 8.150 -0.175 0.108 0.445 87 K N -2.314 118.069 120.400 -0.028 0.000 2.555 87 K HA -0.114 nan 4.320 nan 0.000 0.193 87 K C -0.139 176.337 176.600 -0.207 0.000 1.032 87 K CA -0.016 56.262 56.287 -0.015 0.000 1.004 87 K CB 0.264 32.878 32.500 0.190 0.000 0.804 87 K HN -0.345 7.780 8.250 -0.003 0.123 0.496 88 G N -3.001 105.674 108.800 -0.208 0.000 2.148 88 G HA2 -0.334 nan 3.960 nan 0.000 0.203 88 G HA3 -0.334 nan 3.960 nan 0.000 0.203 88 G C -0.701 173.986 174.900 -0.355 0.000 0.993 88 G CA -0.312 44.607 45.100 -0.302 0.000 0.661 88 G HN -0.277 7.708 8.290 -0.129 0.227 0.518 89 Y N -0.288 119.958 120.300 -0.090 0.000 2.403 89 Y HA 0.310 nan 4.550 nan 0.000 0.323 89 Y C -0.124 175.749 175.900 -0.045 0.000 1.226 89 Y CA -1.170 56.907 58.100 -0.038 0.000 1.235 89 Y CB 1.185 39.651 38.460 0.010 0.000 1.248 89 Y HN -0.710 7.594 8.280 0.041 0.000 0.489 90 T N -2.933 111.782 114.554 0.268 0.000 2.916 90 T HA 0.261 nan 4.350 nan 0.000 0.292 90 T C -1.777 173.187 174.700 0.440 0.000 1.055 90 T CA -2.243 60.040 62.100 0.305 0.000 1.009 90 T CB 2.600 71.584 68.868 0.193 0.000 1.118 90 T HN 0.463 8.887 8.240 0.307 0.000 0.497 91 L N 0.773 122.307 121.223 0.519 0.000 2.416 91 L HA 0.197 nan 4.340 nan 0.000 0.272 91 L C -0.061 176.907 176.870 0.164 0.000 1.161 91 L CA 0.574 55.584 54.840 0.283 0.000 0.845 91 L CB 1.360 43.439 42.059 0.034 0.000 1.119 91 L HN 0.225 8.799 8.230 0.573 0.000 0.464 92 G N 3.005 111.873 108.800 0.114 0.000 2.724 92 G HA2 0.210 nan 3.960 nan 0.000 0.217 92 G HA3 0.210 nan 3.960 nan 0.000 0.217 92 G C -1.483 173.447 174.900 0.051 0.000 1.251 92 G CA 0.328 45.479 45.100 0.085 0.000 0.867 92 G HN 0.679 9.033 8.290 0.107 0.000 0.590 93 N N -2.715 116.000 118.700 0.026 0.000 3.265 93 N HA 0.163 nan 4.740 nan 0.000 0.235 93 N C -2.499 173.004 175.510 -0.012 0.000 1.343 93 N CA -0.068 52.984 53.050 0.004 0.000 0.904 93 N CB 2.172 40.668 38.487 0.013 0.000 1.492 93 N HN -0.672 7.726 8.380 0.030 0.000 0.504 94 V N -7.524 112.374 119.914 -0.027 0.000 2.962 94 V HA 0.800 nan 4.120 nan 0.000 0.313 94 V C -2.338 173.746 176.094 -0.018 0.000 1.099 94 V CA -2.703 59.579 62.300 -0.030 0.000 0.971 94 V CB 3.243 35.029 31.823 -0.062 0.000 1.028 94 V HN 0.460 8.633 8.190 -0.029 0.000 0.430 95 D N 1.998 122.392 120.400 -0.009 0.000 2.896 95 D HA 0.570 nan 4.640 nan 0.000 0.241 95 D C -2.291 174.007 176.300 -0.003 0.000 1.188 95 D CA -0.821 53.178 54.000 -0.002 0.000 0.879 95 D CB 3.957 44.763 40.800 0.010 0.000 1.553 95 D HN 0.008 8.374 8.370 -0.008 0.000 0.515 96 V N 4.303 124.214 119.914 -0.006 0.000 2.680 96 V HA 0.730 nan 4.120 nan 0.000 0.309 96 V C -1.244 174.850 176.094 0.001 0.000 1.052 96 V CA -1.519 60.776 62.300 -0.008 0.000 0.908 96 V CB 3.731 35.543 31.823 -0.018 0.000 1.001 96 V HN 0.316 8.399 8.190 -0.006 0.104 0.431 97 T N 7.841 122.398 114.554 0.006 0.000 2.892 97 T HA 0.528 nan 4.350 nan 0.000 0.311 97 T C -1.054 173.648 174.700 0.003 0.000 1.033 97 T CA -0.406 61.702 62.100 0.013 0.000 0.991 97 T CB 0.399 69.288 68.868 0.035 0.000 0.981 97 T HN 0.943 9.185 8.240 0.004 0.000 0.457 98 I N 7.615 128.179 120.570 -0.010 0.000 2.371 98 I HA 0.396 nan 4.170 nan 0.000 0.290 98 I C -1.427 174.676 176.117 -0.022 0.000 1.028 98 I CA -0.202 61.082 61.300 -0.026 0.000 1.345 98 I CB 1.213 39.196 38.000 -0.030 0.000 1.407 98 I HN 0.978 9.076 8.210 -0.007 0.108 0.501 99 I N 7.792 128.342 120.570 -0.034 0.000 2.371 99 I HA 0.473 nan 4.170 nan 0.000 0.282 99 I C -2.051 174.028 176.117 -0.063 0.000 1.031 99 I CA -0.717 60.560 61.300 -0.039 0.000 1.180 99 I CB -0.439 37.545 38.000 -0.026 0.000 1.336 99 I HN 0.428 8.510 8.210 -0.048 0.099 0.467 100 A N 6.571 129.365 122.820 -0.044 0.000 2.547 100 A HA 0.507 nan 4.320 nan 0.000 0.297 100 A C -2.117 175.462 177.584 -0.008 0.000 1.056 100 A CA -0.470 51.550 52.037 -0.028 0.000 0.688 100 A CB 2.494 21.477 19.000 -0.028 0.000 1.282 100 A HN 0.212 8.343 8.150 -0.033 0.000 0.400 101 Q N 2.080 121.891 119.800 0.020 0.000 2.123 101 Q HA -0.164 nan 4.340 nan 0.000 0.199 101 Q C -1.136 174.884 176.000 0.032 0.000 0.966 101 Q CA 1.759 57.580 55.803 0.030 0.000 0.845 101 Q CB 0.716 29.487 28.738 0.056 0.000 0.907 101 Q HN 0.666 8.961 8.270 0.042 0.000 0.439 102 A N -4.185 118.650 122.820 0.026 0.000 2.608 102 A HA 0.343 nan 4.320 nan 0.000 0.292 102 A C -3.301 174.137 177.584 -0.243 0.000 1.066 102 A CA -1.932 50.089 52.037 -0.027 0.000 0.676 102 A CB 1.468 20.519 19.000 0.085 0.000 1.277 102 A HN -0.358 7.822 8.150 0.050 0.000 0.413 103 P HA 0.136 nan 4.420 nan 0.000 0.279 103 P C -1.463 175.822 177.300 -0.024 0.000 1.282 103 P CA -0.771 62.248 63.100 -0.135 0.000 0.788 103 P CB 1.035 32.655 31.700 -0.134 0.000 1.139 104 K N -0.163 120.266 120.400 0.047 0.000 2.379 104 K HA -0.080 nan 4.320 nan 0.000 0.284 104 K C -0.045 176.628 176.600 0.122 0.000 1.044 104 K CA -0.120 56.204 56.287 0.061 0.000 0.974 104 K CB -0.475 32.058 32.500 0.055 0.000 0.962 104 K HN 0.168 8.462 8.250 0.073 0.000 0.474 105 M N 3.535 123.187 119.600 0.086 0.000 2.466 105 M HA -0.035 nan 4.480 nan 0.000 0.265 105 M C 2.093 178.455 176.300 0.103 0.000 1.122 105 M CA 1.064 56.440 55.300 0.126 0.000 1.157 105 M CB -0.183 32.447 32.600 0.049 0.000 1.352 105 M HN 0.435 8.752 8.290 0.045 0.000 0.464 106 L N 1.694 122.936 121.223 0.032 0.000 2.010 106 L HA -0.176 nan 4.340 nan 0.000 0.219 106 L C -0.400 176.429 176.870 -0.068 0.000 1.077 106 L CA 4.935 59.767 54.840 -0.014 0.000 0.773 106 L CB -2.808 39.238 42.059 -0.021 0.000 0.892 106 L HN -0.028 8.219 8.230 0.030 0.000 0.436 107 P HA -0.152 nan 4.420 nan 0.000 0.226 107 P C 0.686 177.760 177.300 -0.376 0.000 1.153 107 P CA 2.144 65.068 63.100 -0.294 0.000 0.777 107 P CB -0.684 30.775 31.700 -0.402 0.000 0.794 108 H N -3.467 115.587 119.070 -0.027 0.000 2.592 108 H HA 0.210 nan 4.556 nan 0.000 0.265 108 H C 1.366 176.667 175.328 -0.045 0.000 0.955 108 H CA 0.809 56.836 56.048 -0.034 0.000 1.175 108 H CB 0.727 30.479 29.762 -0.018 0.000 1.433 108 H HN 0.006 8.052 8.280 -0.106 0.170 0.537 109 I N 1.014 121.608 120.570 0.041 0.000 2.208 109 I HA -0.341 nan 4.170 nan 0.000 0.245 109 I C -1.100 175.001 176.117 -0.026 0.000 1.097 109 I CA 6.107 67.413 61.300 0.010 0.000 1.363 109 I CB -2.412 35.588 38.000 0.001 0.000 1.051 109 I HN -0.617 7.443 8.210 0.015 0.159 0.413 110 P HA -0.280 nan 4.420 nan 0.000 0.215 110 P C 1.596 178.826 177.300 -0.116 0.000 1.157 110 P CA 3.378 66.435 63.100 -0.071 0.000 0.874 110 P CB -0.472 31.182 31.700 -0.075 0.000 0.790 111 Q N -2.589 117.121 119.800 -0.150 0.000 2.119 111 Q HA -0.209 nan 4.340 nan 0.000 0.201 111 Q C 2.196 177.988 176.000 -0.346 0.000 0.972 111 Q CA 2.806 58.420 55.803 -0.315 0.000 0.847 111 Q CB -0.946 27.611 28.738 -0.302 0.000 0.903 111 Q HN -0.186 8.021 8.270 -0.105 0.000 0.433 112 M N 0.159 119.692 119.600 -0.113 0.000 2.080 112 M HA -0.494 nan 4.480 nan 0.000 0.260 112 M C 2.191 178.493 176.300 0.004 0.000 1.068 112 M CA 4.556 59.864 55.300 0.013 0.000 1.109 112 M CB -0.183 32.439 32.600 0.037 0.000 1.342 112 M HN -0.259 7.918 8.290 -0.062 0.076 0.405 113 R N -1.522 118.956 120.500 -0.036 0.000 2.105 113 R HA -0.321 nan 4.340 nan 0.000 0.239 113 R C 2.495 178.776 176.300 -0.031 0.000 1.135 113 R CA 3.660 59.743 56.100 -0.027 0.000 0.967 113 R CB -0.390 29.890 30.300 -0.032 0.000 0.861 113 R HN 0.211 8.452 8.270 -0.049 0.000 0.442 114 V N 0.402 120.261 119.914 -0.091 0.000 2.295 114 V HA -0.405 nan 4.120 nan 0.000 0.246 114 V C 1.897 178.009 176.094 0.029 0.000 1.049 114 V CA 4.454 66.699 62.300 -0.092 0.000 1.024 114 V CB -0.907 30.782 31.823 -0.223 0.000 0.648 114 V HN -0.246 7.761 8.190 -0.142 0.098 0.447 115 F N -1.463 118.473 119.950 -0.023 0.000 2.075 115 F HA -0.540 nan 4.527 nan 0.000 0.297 115 F C 2.067 177.839 175.800 -0.047 0.000 1.113 115 F CA 3.721 61.703 58.000 -0.030 0.000 1.218 115 F CB 0.073 39.056 39.000 -0.027 0.000 0.984 115 F HN -0.357 7.866 8.300 -0.128 0.000 0.472 116 I N -1.278 119.384 120.570 0.153 0.000 2.179 116 I HA -0.639 nan 4.170 nan 0.000 0.242 116 I C 1.611 177.706 176.117 -0.036 0.000 1.088 116 I CA 4.147 65.461 61.300 0.023 0.000 1.357 116 I CB -0.415 37.581 38.000 -0.007 0.000 1.051 116 I HN 0.295 8.607 8.210 0.170 0.000 0.409 117 A N -1.103 121.707 122.820 -0.017 0.000 1.933 117 A HA -0.379 nan 4.320 nan 0.000 0.218 117 A C 2.083 179.645 177.584 -0.037 0.000 1.175 117 A CA 3.396 55.408 52.037 -0.042 0.000 0.628 117 A CB -1.144 17.846 19.000 -0.017 0.000 0.814 117 A HN 0.152 8.306 8.150 0.008 0.000 0.444 118 E N -1.079 119.129 120.200 0.013 0.000 2.028 118 E HA -0.349 nan 4.350 nan 0.000 0.191 118 E C 3.105 179.710 176.600 0.009 0.000 0.988 118 E CA 2.973 59.390 56.400 0.028 0.000 0.799 118 E CB -0.115 29.636 29.700 0.084 0.000 0.755 118 E HN -0.339 7.964 8.360 0.048 0.085 0.447 119 D N 0.557 120.954 120.400 -0.004 0.000 2.149 119 D HA -0.235 nan 4.640 nan 0.000 0.198 119 D C 1.867 178.110 176.300 -0.094 0.000 0.990 119 D CA 2.925 56.910 54.000 -0.025 0.000 0.839 119 D CB -0.151 40.624 40.800 -0.041 0.000 0.948 119 D HN 0.030 8.411 8.370 0.018 0.000 0.460 120 L N -5.202 115.868 121.223 -0.255 0.000 2.592 120 L HA 0.186 nan 4.340 nan 0.000 0.227 120 L C 0.461 177.179 176.870 -0.253 0.000 1.127 120 L CA -0.044 54.407 54.840 -0.648 0.000 0.884 120 L CB 0.271 41.881 42.059 -0.748 0.000 1.065 120 L HN -0.101 8.001 8.230 -0.189 0.015 0.457 121 G N -1.464 107.310 108.800 -0.044 0.000 2.273 121 G HA2 -0.374 nan 3.960 nan 0.000 0.280 121 G HA3 -0.374 nan 3.960 nan 0.000 0.280 121 G C -0.053 174.837 174.900 -0.017 0.000 1.047 121 G CA 0.875 46.001 45.100 0.043 0.000 0.869 121 G HN -0.401 7.657 8.290 -0.055 0.199 0.502 122 C N -3.410 115.839 119.300 -0.084 0.000 2.967 122 C HA 0.682 nan 4.460 nan 0.000 0.372 122 C C -0.497 174.407 174.990 -0.143 0.000 1.455 122 C CA -3.051 55.900 59.018 -0.111 0.000 1.638 122 C CB 3.258 30.965 27.740 -0.055 0.000 2.096 122 C HN -0.121 7.950 8.230 -0.093 0.103 0.466 123 H N -0.307 118.762 119.070 -0.001 0.000 2.551 123 H HA 0.168 nan 4.556 nan 0.000 0.358 123 H C 1.663 176.981 175.328 -0.016 0.000 1.151 123 H CA 0.093 56.139 56.048 -0.003 0.000 1.374 123 H CB 1.277 31.040 29.762 0.002 0.000 1.473 123 H HN 0.033 8.504 8.280 0.064 -0.153 0.574 124 M N 2.819 122.486 119.600 0.111 0.000 2.358 124 M HA -0.294 nan 4.480 nan 0.000 0.264 124 M C 1.005 177.330 176.300 0.042 0.000 1.064 124 M CA 3.579 58.906 55.300 0.045 0.000 1.093 124 M CB 0.018 32.632 32.600 0.023 0.000 1.401 124 M HN 0.371 8.735 8.290 0.124 0.000 0.440 125 D N -2.687 117.751 120.400 0.063 0.000 2.348 125 D HA -0.221 nan 4.640 nan 0.000 0.216 125 D C 0.629 176.943 176.300 0.024 0.000 0.970 125 D CA 2.071 56.085 54.000 0.024 0.000 0.889 125 D CB -0.176 40.619 40.800 -0.009 0.000 0.912 125 D HN -0.045 8.361 8.370 0.108 0.029 0.524 126 D N -1.462 118.967 120.400 0.048 0.000 2.339 126 D HA 0.138 nan 4.640 nan 0.000 0.217 126 D C -1.639 174.659 176.300 -0.003 0.000 1.050 126 D CA 0.684 54.702 54.000 0.029 0.000 0.856 126 D CB 0.727 41.559 40.800 0.054 0.000 0.922 126 D HN -0.278 7.969 8.370 0.081 0.171 0.518 127 V N -1.266 118.644 119.914 -0.006 0.000 2.588 127 V HA 0.404 nan 4.120 nan 0.000 0.304 127 V C -2.037 174.049 176.094 -0.014 0.000 1.042 127 V CA -1.148 61.139 62.300 -0.021 0.000 0.877 127 V CB 2.972 34.777 31.823 -0.030 0.000 0.996 127 V HN -0.420 7.586 8.190 0.006 0.187 0.425 128 N N 5.857 124.549 118.700 -0.014 0.000 2.249 128 N HA 0.403 nan 4.740 nan 0.000 0.296 128 N C -2.387 173.117 175.510 -0.010 0.000 1.051 128 N CA -0.530 52.514 53.050 -0.010 0.000 0.815 128 N CB 4.271 42.755 38.487 -0.005 0.000 1.487 128 N HN -0.079 8.290 8.380 -0.018 0.000 0.475 129 V N 0.961 120.871 119.914 -0.008 0.000 2.789 129 V HA 0.561 nan 4.120 nan 0.000 0.311 129 V C -1.746 174.346 176.094 -0.003 0.000 1.073 129 V CA -1.142 61.154 62.300 -0.006 0.000 0.921 129 V CB 2.823 34.644 31.823 -0.004 0.000 1.009 129 V HN 0.125 8.310 8.190 -0.008 0.000 0.426 130 K N 3.407 123.807 120.400 -0.001 0.000 2.469 130 K HA 0.537 nan 4.320 nan 0.000 0.268 130 K C -2.441 174.160 176.600 0.001 0.000 1.027 130 K CA -1.913 54.374 56.287 0.000 0.000 0.893 130 K CB 4.058 36.559 32.500 0.002 0.000 1.460 130 K HN 0.811 9.060 8.250 -0.001 0.000 0.449 131 A N -1.323 121.498 122.820 0.001 0.000 2.556 131 A HA 0.795 nan 4.320 nan 0.000 0.294 131 A C -1.817 175.767 177.584 -0.001 0.000 1.091 131 A CA -0.715 51.321 52.037 -0.001 0.000 0.704 131 A CB 2.866 21.866 19.000 0.000 0.000 1.300 131 A HN -0.045 8.105 8.150 0.001 0.000 0.406 132 T N 0.888 115.439 114.554 -0.005 0.000 2.885 132 T HA 0.280 nan 4.350 nan 0.000 0.322 132 T C -1.776 172.916 174.700 -0.013 0.000 1.387 132 T CA -0.310 61.787 62.100 -0.006 0.000 1.041 132 T CB 2.205 71.071 68.868 -0.003 0.000 1.287 132 T HN 0.321 8.556 8.240 -0.008 0.000 0.491 133 T N -0.827 113.719 114.554 -0.013 0.000 2.948 133 T HA 0.438 nan 4.350 nan 0.000 0.285 133 T C -0.127 174.557 174.700 -0.027 0.000 1.019 133 T CA -1.743 60.346 62.100 -0.019 0.000 1.013 133 T CB 1.685 70.549 68.868 -0.007 0.000 1.117 133 T HN 0.162 8.396 8.240 -0.009 0.000 0.533 134 T N -3.346 111.184 114.554 -0.041 0.000 3.251 134 T HA 0.257 nan 4.350 nan 0.000 0.259 134 T C -0.088 174.595 174.700 -0.027 0.000 0.998 134 T CA -1.549 60.524 62.100 -0.045 0.000 0.905 134 T CB -1.095 67.722 68.868 -0.084 0.000 1.067 134 T HN 0.212 8.424 8.240 -0.048 0.000 0.569 135 E N 1.724 121.915 120.200 -0.015 0.000 2.252 135 E HA -0.396 nan 4.350 nan 0.000 0.218 135 E C -0.652 175.947 176.600 -0.001 0.000 1.253 135 E CA 1.077 57.473 56.400 -0.005 0.000 0.705 135 E CB -2.295 27.402 29.700 -0.005 0.000 1.172 135 E HN -0.283 7.973 8.360 -0.014 0.095 0.369 136 K N -9.970 110.431 120.400 0.001 0.000 3.529 136 K HA -0.425 nan 4.320 nan 0.000 0.313 136 K C -0.742 175.862 176.600 0.008 0.000 1.316 136 K CA 1.309 57.603 56.287 0.011 0.000 0.988 136 K CB -1.387 31.123 32.500 0.016 0.000 1.252 136 K HN 0.274 8.638 8.250 -0.000 -0.115 0.438 137 L N -0.541 120.678 121.223 -0.006 0.000 2.375 137 L HA 0.048 nan 4.340 nan 0.000 0.271 137 L C 0.113 176.968 176.870 -0.024 0.000 1.107 137 L CA 0.189 55.025 54.840 -0.005 0.000 0.806 137 L CB 0.790 42.844 42.059 -0.008 0.000 1.146 137 L HN -0.479 7.542 8.230 -0.013 0.201 0.447 138 G N 0.239 109.041 108.800 0.003 0.000 2.828 138 G HA2 -0.408 nan 3.960 nan 0.000 0.463 138 G HA3 -0.408 nan 3.960 nan 0.000 0.463 138 G C 0.615 175.536 174.900 0.036 0.000 1.394 138 G CA -0.265 44.838 45.100 0.005 0.000 0.862 138 G HN -0.208 8.096 8.290 0.024 0.000 0.540 139 F N -3.009 116.973 119.950 0.053 0.000 2.269 139 F HA -0.214 nan 4.527 nan 0.000 0.301 139 F C 0.336 176.180 175.800 0.074 0.000 1.082 139 F CA 2.747 60.783 58.000 0.061 0.000 1.360 139 F CB -0.907 38.122 39.000 0.049 0.000 1.041 139 F HN 0.193 8.623 8.300 0.216 0.000 0.512 140 T N -1.966 112.303 114.554 -0.476 0.000 2.809 140 T HA -0.149 nan 4.350 nan 0.000 0.260 140 T C 2.802 177.468 174.700 -0.056 0.000 1.039 140 T CA 2.508 64.436 62.100 -0.287 0.000 1.141 140 T CB -1.021 67.583 68.868 -0.441 0.000 0.869 140 T HN -0.189 7.539 8.240 -0.817 0.022 0.437 141 G N 2.602 111.360 108.800 -0.070 0.000 2.448 141 G HA2 -0.246 nan 3.960 nan 0.000 0.219 141 G HA3 -0.246 nan 3.960 nan 0.000 0.219 141 G C 0.244 175.173 174.900 0.048 0.000 1.127 141 G CA 1.493 46.591 45.100 -0.004 0.000 0.766 141 G HN -0.295 7.846 8.290 -0.137 0.066 0.552 142 R N -1.740 118.807 120.500 0.077 0.000 2.310 142 R HA -0.051 nan 4.340 nan 0.000 0.202 142 R C 0.340 176.732 176.300 0.153 0.000 0.933 142 R CA -0.557 55.608 56.100 0.107 0.000 1.054 142 R CB 0.085 30.456 30.300 0.118 0.000 0.985 142 R HN -0.025 8.166 8.270 0.069 0.120 0.489 143 G N -0.803 108.115 108.800 0.197 0.000 2.176 143 G HA2 -0.409 nan 3.960 nan 0.000 0.252 143 G HA3 -0.409 nan 3.960 nan 0.000 0.252 143 G C 0.234 175.416 174.900 0.470 0.000 1.024 143 G CA 0.572 45.860 45.100 0.314 0.000 0.755 143 G HN -0.005 8.171 8.290 0.158 0.209 0.507 144 E N -0.497 119.945 120.200 0.403 0.000 2.371 144 E HA -0.074 nan 4.350 nan 0.000 0.194 144 E C -0.085 176.729 176.600 0.357 0.000 1.012 144 E CA 1.195 57.832 56.400 0.394 0.000 0.860 144 E CB 0.852 30.735 29.700 0.304 0.000 0.811 144 E HN 0.465 8.993 8.360 0.330 0.029 0.502 145 G N -3.526 105.432 108.800 0.264 0.000 2.430 145 G HA2 0.449 nan 3.960 nan 0.000 0.300 145 G HA3 0.449 nan 3.960 nan 0.000 0.300 145 G C -2.279 172.501 174.900 -0.199 0.000 1.330 145 G CA -0.033 44.943 45.100 -0.207 0.000 0.813 145 G HN -0.792 7.685 8.290 0.360 0.029 0.487 146 I N -0.280 120.121 120.570 -0.281 0.000 2.569 146 I HA 0.348 nan 4.170 nan 0.000 0.296 146 I C -2.221 173.851 176.117 -0.076 0.000 1.028 146 I CA -1.333 59.864 61.300 -0.172 0.000 1.082 146 I CB 3.960 41.821 38.000 -0.231 0.000 1.264 146 I HN 0.077 8.091 8.210 -0.326 0.000 0.429 147 A N 5.309 128.081 122.820 -0.079 0.000 2.346 147 A HA 0.933 nan 4.320 nan 0.000 0.313 147 A C -2.569 174.916 177.584 -0.165 0.000 1.140 147 A CA -2.732 49.227 52.037 -0.130 0.000 0.826 147 A CB 3.382 22.387 19.000 0.007 0.000 1.332 147 A HN 0.378 8.471 8.150 -0.095 0.000 0.457 148 C N -1.112 118.023 119.300 -0.275 0.000 3.181 148 C HA 0.542 nan 4.460 nan 0.000 0.362 148 C C -2.146 172.775 174.990 -0.114 0.000 1.125 148 C CA -0.554 58.376 59.018 -0.147 0.000 1.265 148 C CB 2.453 30.110 27.740 -0.137 0.000 1.632 148 C HN 0.376 8.265 8.230 -0.567 0.000 0.525 149 E N 3.696 123.911 120.200 0.026 0.000 2.277 149 E HA 0.936 nan 4.350 nan 0.000 0.266 149 E C -2.589 174.006 176.600 -0.008 0.000 0.901 149 E CA -1.699 54.749 56.400 0.081 0.000 0.782 149 E CB 4.740 34.572 29.700 0.220 0.000 1.228 149 E HN 0.770 9.145 8.360 0.025 0.000 0.424 150 A N -0.650 122.116 122.820 -0.089 0.000 2.604 150 A HA 0.963 nan 4.320 nan 0.000 0.295 150 A C -2.729 174.816 177.584 -0.064 0.000 1.067 150 A CA -0.753 51.246 52.037 -0.062 0.000 0.683 150 A CB 3.501 22.461 19.000 -0.067 0.000 1.281 150 A HN 0.516 8.531 8.150 -0.225 0.000 0.407 151 V N -6.048 113.869 119.914 0.005 0.000 2.962 151 V HA 0.995 nan 4.120 nan 0.000 0.313 151 V C -2.361 173.743 176.094 0.016 0.000 1.099 151 V CA -3.092 59.233 62.300 0.042 0.000 0.971 151 V CB 3.803 35.675 31.823 0.083 0.000 1.028 151 V HN 0.614 8.807 8.190 0.005 0.000 0.430 152 A N 1.645 124.477 122.820 0.021 0.000 2.539 152 A HA 1.126 nan 4.320 nan 0.000 0.296 152 A C -3.223 174.374 177.584 0.022 0.000 1.073 152 A CA -1.418 50.624 52.037 0.009 0.000 0.700 152 A CB 3.567 22.565 19.000 -0.003 0.000 1.296 152 A HN 0.425 8.501 8.150 0.037 0.096 0.405 153 L N 0.592 121.831 121.223 0.027 0.000 2.404 153 L HA 0.801 nan 4.340 nan 0.000 0.272 153 L C -2.402 174.508 176.870 0.068 0.000 0.980 153 L CA -0.867 53.999 54.840 0.043 0.000 0.836 153 L CB 2.853 44.938 42.059 0.043 0.000 1.238 153 L HN 0.200 8.442 8.230 0.020 0.000 0.408 154 L N 4.222 125.493 121.223 0.079 0.000 2.352 154 L HA 0.716 nan 4.340 nan 0.000 0.269 154 L C -0.922 176.061 176.870 0.189 0.000 1.034 154 L CA -1.255 53.673 54.840 0.147 0.000 0.806 154 L CB 2.506 44.606 42.059 0.070 0.000 1.244 154 L HN 0.861 9.014 8.230 0.052 0.109 0.447 155 I N 0.000 120.716 120.570 0.243 0.000 2.984 155 I HA 0.000 nan 4.170 nan 0.000 0.288 155 I CA 0.000 61.416 61.300 0.193 0.000 1.566 155 I CB 0.000 38.085 38.000 0.141 0.000 1.214 155 I HN 0.000 8.379 8.210 0.282 0.000 0.494