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 2aa1_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS SDAIGNDALS RMIVVYPQTK IYFSHWPDVT DATA SEQUENCE PGSPNIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPSNFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.016 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 3.166 124.405 121.223 0.026 0.000 2.290 2 L HA 0.531 4.793 4.340 -0.129 0.000 0.284 2 L C 1.097 177.981 176.870 0.025 0.000 1.078 2 L CA -0.436 54.428 54.840 0.040 0.000 0.815 2 L CB 1.223 43.325 42.059 0.071 0.000 1.162 2 L HN 0.957 nan 8.230 nan 0.000 0.435 3 S N 0.697 116.409 115.700 0.020 0.000 2.661 3 S HA 0.173 4.566 4.470 -0.129 0.000 0.265 3 S C 0.621 175.226 174.600 0.009 0.000 1.225 3 S CA -0.779 57.428 58.200 0.011 0.000 0.986 3 S CB 1.268 64.472 63.200 0.007 0.000 1.008 3 S HN 0.575 nan 8.310 nan 0.000 0.565 4 D N 0.442 120.845 120.400 0.004 0.000 2.144 4 D HA -0.092 4.471 4.640 -0.129 0.000 0.199 4 D C 1.733 178.032 176.300 -0.002 0.000 0.984 4 D CA 1.234 55.234 54.000 0.000 0.000 0.834 4 D CB -0.251 40.548 40.800 -0.001 0.000 0.955 4 D HN 0.683 nan 8.370 nan 0.000 0.465 5 K N 0.652 121.051 120.400 -0.001 0.000 2.026 5 K HA -0.152 4.090 4.320 -0.129 0.000 0.208 5 K C 1.389 177.987 176.600 -0.003 0.000 1.048 5 K CA 1.350 57.635 56.287 -0.003 0.000 0.929 5 K CB 0.166 32.665 32.500 -0.003 0.000 0.713 5 K HN -0.041 nan 8.250 nan 0.000 0.439 6 D N 0.811 121.214 120.400 0.004 0.000 2.097 6 D HA -0.143 4.420 4.640 -0.129 0.000 0.195 6 D C 1.828 178.122 176.300 -0.011 0.000 0.989 6 D CA 1.273 55.279 54.000 0.010 0.000 0.827 6 D CB -0.035 40.785 40.800 0.033 0.000 0.966 6 D HN 0.266 nan 8.370 nan 0.000 0.456 7 K N 0.813 121.206 120.400 -0.010 0.000 2.063 7 K HA -0.097 4.146 4.320 -0.129 0.000 0.208 7 K C 2.163 178.733 176.600 -0.050 0.000 1.048 7 K CA 1.246 57.513 56.287 -0.034 0.000 0.928 7 K CB -0.086 32.405 32.500 -0.014 0.000 0.713 7 K HN 0.027 nan 8.250 nan 0.000 0.442 8 A N 1.414 124.217 122.820 -0.029 0.000 1.898 8 A HA -0.072 4.171 4.320 -0.129 0.000 0.216 8 A C 2.375 179.942 177.584 -0.029 0.000 1.181 8 A CA 1.692 53.714 52.037 -0.025 0.000 0.620 8 A CB -0.657 18.334 19.000 -0.015 0.000 0.819 8 A HN 0.326 nan 8.150 nan 0.000 0.442 9 A N -0.527 122.277 122.820 -0.026 0.000 1.902 9 A HA -0.007 4.235 4.320 -0.129 0.000 0.217 9 A C 2.222 179.786 177.584 -0.034 0.000 1.181 9 A CA 1.867 53.893 52.037 -0.019 0.000 0.623 9 A CB -0.879 18.117 19.000 -0.007 0.000 0.818 9 A HN 0.388 nan 8.150 nan 0.000 0.443 10 V N -0.199 119.662 119.914 -0.088 0.000 2.379 10 V HA -0.217 3.825 4.120 -0.129 0.000 0.245 10 V C 2.600 178.615 176.094 -0.132 0.000 1.044 10 V CA 2.073 64.263 62.300 -0.184 0.000 1.036 10 V CB -0.807 30.737 31.823 -0.465 0.000 0.664 10 V HN 0.506 nan 8.190 nan 0.000 0.453 11 R N 0.190 120.628 120.500 -0.102 0.000 2.081 11 R HA -0.107 4.156 4.340 -0.129 0.000 0.235 11 R C 2.437 178.747 176.300 0.017 0.000 1.131 11 R CA 1.474 57.556 56.100 -0.030 0.000 0.960 11 R CB -0.557 29.724 30.300 -0.032 0.000 0.856 11 R HN 0.537 nan 8.270 nan 0.000 0.436 12 A N 1.156 123.972 122.820 -0.007 0.000 1.873 12 A HA -0.150 4.093 4.320 -0.129 0.000 0.215 12 A C 2.071 179.645 177.584 -0.018 0.000 1.186 12 A CA 1.015 53.046 52.037 -0.011 0.000 0.616 12 A CB -0.487 18.505 19.000 -0.013 0.000 0.823 12 A HN 0.232 nan 8.150 nan 0.000 0.442 13 L N -1.056 120.166 121.223 -0.001 0.000 2.017 13 L HA -0.134 4.128 4.340 -0.129 0.000 0.208 13 L C 2.284 179.135 176.870 -0.032 0.000 1.073 13 L CA 1.999 56.832 54.840 -0.011 0.000 0.745 13 L CB -0.665 41.425 42.059 0.052 0.000 0.894 13 L HN 0.685 nan 8.230 nan 0.000 0.432 14 W N -0.494 120.706 121.300 -0.166 0.000 2.374 14 W HA -0.226 4.366 4.660 -0.113 0.000 0.288 14 W C 2.589 179.021 176.519 -0.145 0.000 1.218 14 W CA 1.369 58.615 57.345 -0.165 0.000 1.245 14 W CB -0.153 29.211 29.460 -0.160 0.000 1.126 14 W HN 0.430 nan 8.180 nan 0.000 0.545 15 S N 0.772 116.422 115.700 -0.083 0.000 2.383 15 S HA -0.211 4.181 4.470 -0.129 0.000 0.229 15 S C 1.745 176.201 174.600 -0.239 0.000 1.030 15 S CA 1.811 59.925 58.200 -0.144 0.000 1.002 15 S CB -0.166 62.998 63.200 -0.060 0.000 0.829 15 S HN 0.317 nan 8.310 nan 0.000 0.467 16 K N 0.768 121.017 120.400 -0.251 0.000 2.044 16 K HA 0.146 4.388 4.320 -0.129 0.000 0.204 16 K C 2.130 178.439 176.600 -0.484 0.000 1.049 16 K CA 1.549 57.662 56.287 -0.290 0.000 0.945 16 K CB -0.302 32.053 32.500 -0.241 0.000 0.724 16 K HN 0.680 nan 8.250 nan 0.000 0.440 17 I N -2.503 117.646 120.570 -0.700 0.000 3.603 17 I HA 0.196 4.289 4.170 -0.129 0.000 0.297 17 I C 1.844 177.468 176.117 -0.822 0.000 1.269 17 I CA 0.397 61.122 61.300 -0.959 0.000 1.361 17 I CB -0.181 37.106 38.000 -1.189 0.000 1.063 17 I HN -0.012 nan 8.210 nan 0.000 0.448 18 G N 3.203 111.326 108.800 -1.129 0.000 2.475 18 G HA2 -0.324 3.559 3.960 -0.129 0.000 0.220 18 G HA3 -0.324 3.559 3.960 -0.129 0.000 0.220 18 G C 1.663 176.187 174.900 -0.628 0.000 1.125 18 G CA 1.241 45.482 45.100 -1.432 0.000 0.755 18 G HN 0.713 nan 8.290 nan 0.000 0.565 19 K N 0.008 120.173 120.400 -0.392 0.000 2.211 19 K HA 0.029 4.272 4.320 -0.129 0.000 0.204 19 K C 1.522 178.057 176.600 -0.108 0.000 1.047 19 K CA 1.594 57.770 56.287 -0.186 0.000 0.935 19 K CB -0.133 32.296 32.500 -0.119 0.000 0.728 19 K HN 0.168 nan 8.250 nan 0.000 0.452 20 S N 1.017 116.658 115.700 -0.099 0.000 2.582 20 S HA 0.044 4.437 4.470 -0.129 0.000 0.234 20 S C 1.347 175.951 174.600 0.006 0.000 0.961 20 S CA 0.034 58.242 58.200 0.014 0.000 0.953 20 S CB 0.565 63.880 63.200 0.190 0.000 0.800 20 S HN 0.507 nan 8.310 nan 0.000 0.471 21 S N 2.367 118.036 115.700 -0.051 0.000 2.374 21 S HA -0.229 4.164 4.470 -0.129 0.000 0.227 21 S C 1.308 175.963 174.600 0.091 0.000 1.037 21 S CA 1.451 59.692 58.200 0.067 0.000 1.024 21 S CB -0.443 62.861 63.200 0.172 0.000 0.861 21 S HN 0.353 nan 8.310 nan 0.000 0.456 22 D N 2.526 122.960 120.400 0.057 0.000 2.104 22 D HA 0.022 4.584 4.640 -0.129 0.000 0.194 22 D C 2.340 178.666 176.300 0.044 0.000 0.994 22 D CA 1.639 55.668 54.000 0.049 0.000 0.830 22 D CB -0.816 40.002 40.800 0.031 0.000 0.959 22 D HN 0.571 nan 8.370 nan 0.000 0.452 23 A N 0.489 123.330 122.820 0.035 0.000 1.930 23 A HA -0.105 4.138 4.320 -0.129 0.000 0.217 23 A C 2.387 179.994 177.584 0.038 0.000 1.175 23 A CA 0.795 52.847 52.037 0.025 0.000 0.627 23 A CB -0.660 18.345 19.000 0.008 0.000 0.815 23 A HN 0.198 nan 8.150 nan 0.000 0.443 24 I N -0.319 120.291 120.570 0.066 0.000 2.226 24 I HA -0.208 3.885 4.170 -0.129 0.000 0.245 24 I C 2.701 178.863 176.117 0.076 0.000 1.100 24 I CA 1.171 62.520 61.300 0.082 0.000 1.374 24 I CB -0.636 37.444 38.000 0.132 0.000 1.057 24 I HN 0.399 nan 8.210 nan 0.000 0.413 25 G N 0.561 109.411 108.800 0.084 0.000 2.421 25 G HA2 -0.307 3.575 3.960 -0.129 0.000 0.216 25 G HA3 -0.307 3.575 3.960 -0.129 0.000 0.216 25 G C 1.417 176.357 174.900 0.067 0.000 1.171 25 G CA 1.004 46.151 45.100 0.077 0.000 0.775 25 G HN 0.471 nan 8.290 nan 0.000 0.543 26 N N 0.316 119.048 118.700 0.053 0.000 2.058 26 N HA -0.175 4.488 4.740 -0.129 0.000 0.191 26 N C 1.878 177.412 175.510 0.039 0.000 1.037 26 N CA 1.543 54.618 53.050 0.043 0.000 0.848 26 N CB -0.208 38.294 38.487 0.026 0.000 1.021 26 N HN 0.157 nan 8.380 nan 0.000 0.422 27 D N 0.329 120.747 120.400 0.030 0.000 2.117 27 D HA -0.063 4.500 4.640 -0.129 0.000 0.197 27 D C 1.905 178.226 176.300 0.035 0.000 0.987 27 D CA 1.303 55.317 54.000 0.022 0.000 0.829 27 D CB -0.300 40.503 40.800 0.004 0.000 0.961 27 D HN 0.426 nan 8.370 nan 0.000 0.460 28 A N 0.311 123.158 122.820 0.045 0.000 1.858 28 A HA -0.124 4.119 4.320 -0.129 0.000 0.216 28 A C 2.541 180.175 177.584 0.083 0.000 1.190 28 A CA 1.295 53.366 52.037 0.057 0.000 0.617 28 A CB -0.948 18.088 19.000 0.060 0.000 0.827 28 A HN 0.354 nan 8.150 nan 0.000 0.443 29 L N -0.386 120.892 121.223 0.092 0.000 2.093 29 L HA -0.144 4.118 4.340 -0.129 0.000 0.208 29 L C 2.825 179.741 176.870 0.078 0.000 1.085 29 L CA 1.337 56.239 54.840 0.105 0.000 0.755 29 L CB -0.382 41.751 42.059 0.124 0.000 0.904 29 L HN 0.336 nan 8.230 nan 0.000 0.435 30 S N -0.390 115.347 115.700 0.062 0.000 2.382 30 S HA -0.147 4.246 4.470 -0.129 0.000 0.228 30 S C 2.043 176.683 174.600 0.066 0.000 1.027 30 S CA 1.117 59.347 58.200 0.050 0.000 0.991 30 S CB -0.166 63.054 63.200 0.033 0.000 0.823 30 S HN 0.373 nan 8.310 nan 0.000 0.469 31 R N 0.640 121.187 120.500 0.078 0.000 2.075 31 R HA 0.046 4.309 4.340 -0.129 0.000 0.232 31 R C 2.516 178.924 176.300 0.179 0.000 1.126 31 R CA 1.293 57.453 56.100 0.101 0.000 0.963 31 R CB -0.367 29.989 30.300 0.093 0.000 0.858 31 R HN 0.397 nan 8.270 nan 0.000 0.435 32 M N 1.296 121.018 119.600 0.204 0.000 2.073 32 M HA -0.187 4.216 4.480 -0.129 0.000 0.258 32 M C 2.233 178.703 176.300 0.284 0.000 1.070 32 M CA 1.918 57.393 55.300 0.292 0.000 1.103 32 M CB -0.186 32.530 32.600 0.193 0.000 1.321 32 M HN 0.215 nan 8.290 nan 0.000 0.405 33 I N -2.365 118.307 120.570 0.170 0.000 2.614 33 I HA -0.111 3.981 4.170 -0.129 0.000 0.258 33 I C 1.722 177.904 176.117 0.108 0.000 1.189 33 I CA 0.683 62.065 61.300 0.136 0.000 1.462 33 I CB -0.568 37.474 38.000 0.070 0.000 1.092 33 I HN 0.109 nan 8.210 nan 0.000 0.442 34 V N 1.077 121.045 119.914 0.090 0.000 2.331 34 V HA -0.106 3.937 4.120 -0.129 0.000 0.242 34 V C 2.580 178.677 176.094 0.004 0.000 1.034 34 V CA 1.479 63.805 62.300 0.044 0.000 1.027 34 V CB 0.044 31.884 31.823 0.030 0.000 0.667 34 V HN 0.325 nan 8.190 nan 0.000 0.457 35 V N -1.290 118.613 119.914 -0.018 0.000 2.548 35 V HA -0.123 3.919 4.120 -0.129 0.000 0.249 35 V C 0.799 176.631 176.094 -0.438 0.000 1.055 35 V CA 1.358 63.508 62.300 -0.250 0.000 1.065 35 V CB -0.653 30.965 31.823 -0.341 0.000 0.681 35 V HN 0.634 nan 8.190 nan 0.000 0.462 36 Y N 0.343 120.683 120.300 0.068 0.000 2.658 36 Y HA 0.373 4.851 4.550 -0.119 0.000 0.362 36 Y C -1.543 174.397 175.900 0.067 0.000 1.017 36 Y CA -2.606 55.534 58.100 0.067 0.000 1.134 36 Y CB 0.389 38.899 38.460 0.083 0.000 1.144 36 Y HN 0.116 nan 8.280 nan 0.000 0.655 37 P HA -0.280 nan 4.420 nan 0.000 0.220 37 P C 1.155 178.515 177.300 0.101 0.000 1.144 37 P CA 1.506 64.666 63.100 0.100 0.000 0.800 37 P CB 0.430 32.160 31.700 0.051 0.000 0.772 38 Q N 0.691 120.558 119.800 0.112 0.000 2.224 38 Q HA -0.114 4.149 4.340 -0.129 0.000 0.203 38 Q C 1.610 177.661 176.000 0.085 0.000 0.970 38 Q CA 2.268 58.117 55.803 0.075 0.000 0.865 38 Q CB -1.934 26.848 28.738 0.073 0.000 0.922 38 Q HN 0.318 nan 8.270 nan 0.000 0.445 39 T N -1.429 113.228 114.554 0.170 0.000 3.007 39 T HA -0.003 4.269 4.350 -0.129 0.000 0.270 39 T C 1.500 176.369 174.700 0.281 0.000 1.107 39 T CA 0.950 63.204 62.100 0.255 0.000 1.118 39 T CB -0.056 68.984 68.868 0.286 0.000 0.889 39 T HN 0.325 nan 8.240 nan 0.000 0.506 40 K N 0.987 121.499 120.400 0.188 0.000 2.280 40 K HA 0.047 4.289 4.320 -0.129 0.000 0.202 40 K C 2.014 178.641 176.600 0.045 0.000 1.047 40 K CA 1.228 57.625 56.287 0.183 0.000 0.942 40 K CB -0.609 31.951 32.500 0.099 0.000 0.739 40 K HN 0.657 nan 8.250 nan 0.000 0.457 41 I N -2.263 118.244 120.570 -0.105 0.000 2.454 41 I HA -0.251 3.842 4.170 -0.129 0.000 0.254 41 I C 1.369 177.236 176.117 -0.416 0.000 1.156 41 I CA 1.489 62.624 61.300 -0.274 0.000 1.433 41 I CB -0.587 37.188 38.000 -0.375 0.000 1.082 41 I HN -0.005 nan 8.210 nan 0.000 0.432 42 Y N 0.128 120.230 120.300 -0.331 0.000 2.616 42 Y HA 0.130 4.607 4.550 -0.122 0.000 0.296 42 Y C 0.921 176.221 175.900 -1.000 0.000 1.154 42 Y CA 0.698 58.410 58.100 -0.646 0.000 1.325 42 Y CB -0.431 37.537 38.460 -0.820 0.000 1.007 42 Y HN 0.165 nan 8.280 nan 0.000 0.542 43 F N -1.989 117.742 119.950 -0.366 0.000 2.805 43 F HA 0.184 4.631 4.527 -0.132 0.000 0.317 43 F C 1.702 177.047 175.800 -0.759 0.000 1.146 43 F CA -0.352 57.049 58.000 -0.998 0.000 1.265 43 F CB -0.346 37.825 39.000 -1.381 0.000 0.992 43 F HN -0.108 nan 8.300 nan 0.000 0.511 44 S N -0.734 114.823 115.700 -0.238 0.000 2.500 44 S HA -0.214 4.179 4.470 -0.129 0.000 0.239 44 S C 1.723 176.309 174.600 -0.023 0.000 0.989 44 S CA 1.275 59.417 58.200 -0.097 0.000 0.951 44 S CB -0.943 62.217 63.200 -0.067 0.000 0.759 44 S HN 0.620 nan 8.310 nan 0.000 0.523 45 H N -1.604 117.413 119.070 -0.088 0.000 2.551 45 H HA 0.161 4.639 4.556 -0.130 0.000 0.266 45 H C -0.189 175.286 175.328 0.245 0.000 0.977 45 H CA -0.306 55.768 56.048 0.043 0.000 1.163 45 H CB -0.479 29.302 29.762 0.032 0.000 1.381 45 H HN 0.434 nan 8.280 nan 0.000 0.581 46 W N 1.802 122.998 121.300 -0.174 0.000 2.436 46 W HA 0.316 4.898 4.660 -0.129 0.000 0.347 46 W C -1.501 174.999 176.519 -0.032 0.000 1.136 46 W CA -2.909 54.378 57.345 -0.096 0.000 1.286 46 W CB 0.045 29.426 29.460 -0.131 0.000 1.253 46 W HN -0.038 nan 8.180 nan 0.000 0.617 47 P HA -0.155 nan 4.420 nan 0.000 0.216 47 P C -0.387 176.982 177.300 0.115 0.000 1.150 47 P CA 1.965 65.135 63.100 0.118 0.000 0.843 47 P CB 0.308 32.049 31.700 0.069 0.000 0.787 48 D N -3.950 116.543 120.400 0.154 0.000 2.671 48 D HA 0.204 4.766 4.640 -0.129 0.000 0.273 48 D C -1.442 174.985 176.300 0.211 0.000 1.264 48 D CA -0.817 53.264 54.000 0.135 0.000 0.788 48 D CB 0.851 41.698 40.800 0.078 0.000 1.324 48 D HN -0.286 nan 8.370 nan 0.000 0.424 49 V N 0.463 120.474 119.914 0.162 0.000 2.305 49 V HA 0.645 4.688 4.120 -0.129 0.000 0.275 49 V C -0.130 176.023 176.094 0.100 0.000 1.020 49 V CA -0.370 62.039 62.300 0.182 0.000 0.811 49 V CB 0.542 32.429 31.823 0.106 0.000 1.031 49 V HN 0.851 nan 8.190 nan 0.000 0.439 50 T N 2.899 117.503 114.554 0.084 0.000 2.887 50 T HA 0.707 4.979 4.350 -0.129 0.000 0.288 50 T C -3.041 171.677 174.700 0.030 0.000 1.021 50 T CA -2.659 59.467 62.100 0.044 0.000 1.000 50 T CB 2.319 71.204 68.868 0.028 0.000 1.034 50 T HN 0.288 nan 8.240 nan 0.000 0.467 51 P HA 0.292 nan 4.420 nan 0.000 0.266 51 P C 1.182 178.486 177.300 0.007 0.000 1.195 51 P CA 0.958 64.069 63.100 0.018 0.000 0.768 51 P CB 0.130 31.840 31.700 0.018 0.000 0.838 52 G N 1.764 110.566 108.800 0.005 0.000 2.180 52 G HA2 -0.269 3.613 3.960 -0.129 0.000 0.263 52 G HA3 -0.269 3.613 3.960 -0.129 0.000 0.263 52 G C 0.404 175.292 174.900 -0.020 0.000 0.989 52 G CA 0.503 45.600 45.100 -0.005 0.000 0.692 52 G HN 0.796 nan 8.290 nan 0.000 0.526 53 S N -0.485 115.198 115.700 -0.029 0.000 2.614 53 S HA 0.572 4.964 4.470 -0.129 0.000 0.265 53 S C -0.669 173.877 174.600 -0.091 0.000 1.303 53 S CA -0.601 57.563 58.200 -0.059 0.000 1.000 53 S CB 1.943 65.101 63.200 -0.069 0.000 0.935 53 S HN -0.016 nan 8.310 nan 0.000 0.551 54 P HA -0.096 nan 4.420 nan 0.000 0.216 54 P C 1.121 178.307 177.300 -0.191 0.000 1.150 54 P CA 1.127 64.153 63.100 -0.123 0.000 0.843 54 P CB -0.030 31.598 31.700 -0.121 0.000 0.787 55 N N -0.898 117.594 118.700 -0.346 0.000 2.106 55 N HA -0.101 4.562 4.740 -0.129 0.000 0.188 55 N C 1.657 176.941 175.510 -0.377 0.000 1.029 55 N CA 1.045 53.708 53.050 -0.645 0.000 0.848 55 N CB -0.750 36.866 38.487 -1.453 0.000 1.007 55 N HN 0.056 nan 8.380 nan 0.000 0.423 56 I N 1.663 122.121 120.570 -0.187 0.000 2.286 56 I HA -0.193 3.899 4.170 -0.129 0.000 0.248 56 I C 1.971 178.121 176.117 0.055 0.000 1.115 56 I CA 1.077 62.392 61.300 0.025 0.000 1.392 56 I CB -0.655 37.359 38.000 0.023 0.000 1.065 56 I HN 0.162 nan 8.210 nan 0.000 0.418 57 K N 0.756 121.156 120.400 -0.001 0.000 2.026 57 K HA -0.120 4.123 4.320 -0.129 0.000 0.208 57 K C 2.233 178.855 176.600 0.036 0.000 1.048 57 K CA 1.552 57.848 56.287 0.016 0.000 0.929 57 K CB -0.169 32.326 32.500 -0.009 0.000 0.713 57 K HN 0.266 nan 8.250 nan 0.000 0.439 58 A N 0.908 123.741 122.820 0.022 0.000 1.877 58 A HA -0.233 4.009 4.320 -0.129 0.000 0.216 58 A C 1.954 179.615 177.584 0.128 0.000 1.186 58 A CA 1.867 53.935 52.037 0.051 0.000 0.620 58 A CB -0.799 18.211 19.000 0.016 0.000 0.822 58 A HN 0.365 nan 8.150 nan 0.000 0.443 59 H N -0.403 118.730 119.070 0.107 0.000 2.423 59 H HA 0.010 4.488 4.556 -0.130 0.000 0.297 59 H C 2.140 177.563 175.328 0.159 0.000 1.075 59 H CA 1.522 57.692 56.048 0.205 0.000 1.342 59 H CB -0.466 29.497 29.762 0.334 0.000 1.395 59 H HN 0.366 nan 8.280 nan 0.000 0.530 60 G N 0.275 109.135 108.800 0.100 0.000 2.422 60 G HA2 -0.251 3.632 3.960 -0.129 0.000 0.218 60 G HA3 -0.251 3.632 3.960 -0.129 0.000 0.218 60 G C 1.574 176.489 174.900 0.025 0.000 1.146 60 G CA 0.740 45.870 45.100 0.051 0.000 0.769 60 G HN 0.389 nan 8.290 nan 0.000 0.547 61 K N 0.407 120.828 120.400 0.035 0.000 2.097 61 K HA -0.008 4.235 4.320 -0.129 0.000 0.205 61 K C 2.522 179.137 176.600 0.025 0.000 1.050 61 K CA 1.012 57.325 56.287 0.042 0.000 0.938 61 K CB -0.094 32.433 32.500 0.046 0.000 0.718 61 K HN 0.219 nan 8.250 nan 0.000 0.442 62 K N 0.631 121.024 120.400 -0.012 0.000 2.002 62 K HA -0.110 4.133 4.320 -0.129 0.000 0.209 62 K C 2.139 178.710 176.600 -0.050 0.000 1.048 62 K CA 1.350 57.621 56.287 -0.027 0.000 0.930 62 K CB -0.217 32.251 32.500 -0.052 0.000 0.714 62 K HN -0.078 nan 8.250 nan 0.000 0.438 63 V N 1.534 121.375 119.914 -0.122 0.000 2.295 63 V HA -0.259 3.784 4.120 -0.129 0.000 0.246 63 V C 2.306 178.391 176.094 -0.016 0.000 1.049 63 V CA 1.547 63.806 62.300 -0.068 0.000 1.024 63 V CB -0.359 31.430 31.823 -0.057 0.000 0.648 63 V HN 0.357 nan 8.190 nan 0.000 0.447 64 M N 0.468 120.085 119.600 0.028 0.000 2.358 64 M HA -0.034 4.368 4.480 -0.129 0.000 0.264 64 M C 2.212 178.560 176.300 0.079 0.000 1.064 64 M CA 1.681 57.035 55.300 0.090 0.000 1.093 64 M CB -1.818 30.886 32.600 0.174 0.000 1.401 64 M HN 0.443 nan 8.290 nan 0.000 0.440 65 G N -0.267 108.565 108.800 0.055 0.000 2.403 65 G HA2 -0.048 3.835 3.960 -0.129 0.000 0.216 65 G HA3 -0.048 3.835 3.960 -0.129 0.000 0.216 65 G C 1.595 176.494 174.900 -0.001 0.000 1.154 65 G CA 0.829 45.959 45.100 0.050 0.000 0.784 65 G HN 0.534 nan 8.290 nan 0.000 0.538 66 G N 1.050 109.836 108.800 -0.024 0.000 2.408 66 G HA2 -0.124 3.758 3.960 -0.129 0.000 0.217 66 G HA3 -0.124 3.758 3.960 -0.129 0.000 0.217 66 G C 1.632 176.465 174.900 -0.113 0.000 1.150 66 G CA 0.721 45.784 45.100 -0.060 0.000 0.776 66 G HN 0.301 nan 8.290 nan 0.000 0.542 67 I N 1.808 122.298 120.570 -0.134 0.000 2.252 67 I HA -0.074 4.018 4.170 -0.129 0.000 0.245 67 I C 3.232 179.120 176.117 -0.381 0.000 1.102 67 I CA 1.121 62.293 61.300 -0.213 0.000 1.385 67 I CB -1.273 36.598 38.000 -0.214 0.000 1.064 67 I HN 0.253 nan 8.210 nan 0.000 0.414 68 A N 0.799 123.397 122.820 -0.369 0.000 1.933 68 A HA -0.218 4.025 4.320 -0.129 0.000 0.218 68 A C 2.318 179.780 177.584 -0.202 0.000 1.175 68 A CA 1.484 53.301 52.037 -0.368 0.000 0.628 68 A CB -0.880 18.161 19.000 0.068 0.000 0.814 68 A HN 0.380 nan 8.150 nan 0.000 0.444 69 L N -0.248 120.909 121.223 -0.108 0.000 2.046 69 L HA -0.040 4.222 4.340 -0.129 0.000 0.208 69 L C 2.655 179.485 176.870 -0.067 0.000 1.077 69 L CA 2.160 56.963 54.840 -0.063 0.000 0.747 69 L CB -0.841 41.193 42.059 -0.041 0.000 0.896 69 L HN 0.337 nan 8.230 nan 0.000 0.432 70 A N -1.056 121.719 122.820 -0.074 0.000 1.908 70 A HA -0.166 4.077 4.320 -0.129 0.000 0.218 70 A C 2.256 179.910 177.584 0.117 0.000 1.181 70 A CA 2.093 54.136 52.037 0.009 0.000 0.627 70 A CB -1.145 17.839 19.000 -0.027 0.000 0.818 70 A HN 0.321 nan 8.150 nan 0.000 0.445 71 V N 0.993 120.876 119.914 -0.051 0.000 2.343 71 V HA -0.249 3.793 4.120 -0.129 0.000 0.247 71 V C 2.975 179.002 176.094 -0.113 0.000 1.051 71 V CA 2.395 64.558 62.300 -0.229 0.000 1.036 71 V CB -0.983 30.494 31.823 -0.577 0.000 0.654 71 V HN 0.812 nan 8.190 nan 0.000 0.451 72 S N -0.425 115.227 115.700 -0.080 0.000 2.406 72 S HA -0.096 4.297 4.470 -0.129 0.000 0.228 72 S C 1.548 176.140 174.600 -0.013 0.000 1.020 72 S CA 0.741 58.923 58.200 -0.030 0.000 0.965 72 S CB -0.219 62.974 63.200 -0.012 0.000 0.798 72 S HN 0.460 nan 8.310 nan 0.000 0.488 73 K N 1.055 121.451 120.400 -0.007 0.000 2.493 73 K HA 0.414 4.657 4.320 -0.129 0.000 0.207 73 K C 1.126 177.740 176.600 0.023 0.000 1.033 73 K CA -0.218 56.070 56.287 0.002 0.000 1.161 73 K CB -0.441 32.053 32.500 -0.009 0.000 0.873 73 K HN 0.463 nan 8.250 nan 0.000 0.491 74 I N 1.154 121.751 120.570 0.046 0.000 2.399 74 I HA -0.293 3.799 4.170 -0.129 0.000 0.254 74 I C 0.936 177.087 176.117 0.057 0.000 1.146 74 I CA 1.477 62.835 61.300 0.097 0.000 1.412 74 I CB 0.296 38.335 38.000 0.065 0.000 1.076 74 I HN 0.143 nan 8.210 nan 0.000 0.432 75 D N 0.218 120.633 120.400 0.026 0.000 2.269 75 D HA -0.104 4.458 4.640 -0.129 0.000 0.208 75 D C 0.355 176.660 176.300 0.009 0.000 0.963 75 D CA 1.031 55.040 54.000 0.016 0.000 0.864 75 D CB 0.047 40.851 40.800 0.008 0.000 0.936 75 D HN 0.340 nan 8.370 nan 0.000 0.505 76 D N -0.136 120.267 120.400 0.005 0.000 2.668 76 D HA 0.106 4.669 4.640 -0.129 0.000 0.247 76 D C 1.138 177.428 176.300 -0.017 0.000 1.268 76 D CA -0.224 53.772 54.000 -0.006 0.000 0.842 76 D CB 0.209 41.006 40.800 -0.005 0.000 1.399 76 D HN -0.102 nan 8.370 nan 0.000 0.530 77 L N 1.568 122.773 121.223 -0.029 0.000 2.083 77 L HA -0.100 4.163 4.340 -0.129 0.000 0.209 77 L C 2.476 179.305 176.870 -0.069 0.000 1.083 77 L CA 0.977 55.779 54.840 -0.063 0.000 0.752 77 L CB -0.125 41.868 42.059 -0.110 0.000 0.899 77 L HN 0.267 nan 8.230 nan 0.000 0.433 78 K N -0.167 120.200 120.400 -0.054 0.000 2.009 78 K HA -0.196 4.046 4.320 -0.129 0.000 0.210 78 K C 2.019 178.603 176.600 -0.026 0.000 1.049 78 K CA 2.173 58.435 56.287 -0.042 0.000 0.929 78 K CB -0.099 32.384 32.500 -0.028 0.000 0.714 78 K HN 0.206 nan 8.250 nan 0.000 0.440 79 T N -0.310 114.233 114.554 -0.018 0.000 2.777 79 T HA -0.063 4.210 4.350 -0.129 0.000 0.266 79 T C 1.784 176.477 174.700 -0.012 0.000 1.040 79 T CA 1.226 63.320 62.100 -0.009 0.000 1.141 79 T CB -0.501 68.364 68.868 -0.006 0.000 0.868 79 T HN 0.525 nan 8.240 nan 0.000 0.444 80 G N 1.346 110.134 108.800 -0.020 0.000 2.450 80 G HA2 -0.089 3.794 3.960 -0.129 0.000 0.220 80 G HA3 -0.089 3.794 3.960 -0.129 0.000 0.220 80 G C 1.086 175.968 174.900 -0.030 0.000 1.130 80 G CA 0.462 45.548 45.100 -0.022 0.000 0.760 80 G HN 0.496 nan 8.290 nan 0.000 0.557 81 L N 0.123 121.319 121.223 -0.045 0.000 2.872 81 L HA 0.347 4.610 4.340 -0.129 0.000 0.245 81 L C 2.217 179.077 176.870 -0.016 0.000 1.211 81 L CA -0.359 54.450 54.840 -0.051 0.000 1.013 81 L CB 0.046 42.038 42.059 -0.113 0.000 1.326 81 L HN 0.152 nan 8.230 nan 0.000 0.525 82 M N -0.030 119.571 119.600 0.002 0.000 2.073 82 M HA -0.260 4.143 4.480 -0.129 0.000 0.258 82 M C 1.993 178.325 176.300 0.053 0.000 1.070 82 M CA 2.151 57.469 55.300 0.029 0.000 1.103 82 M CB -0.277 32.338 32.600 0.024 0.000 1.321 82 M HN 0.305 nan 8.290 nan 0.000 0.405 83 E N 0.037 120.264 120.200 0.045 0.000 2.058 83 E HA -0.226 4.047 4.350 -0.129 0.000 0.194 83 E C 1.931 178.590 176.600 0.099 0.000 0.997 83 E CA 1.198 57.635 56.400 0.061 0.000 0.801 83 E CB -0.214 29.514 29.700 0.046 0.000 0.746 83 E HN 0.283 nan 8.360 nan 0.000 0.450 84 L N 0.722 122.003 121.223 0.096 0.000 2.083 84 L HA -0.171 4.092 4.340 -0.129 0.000 0.209 84 L C 2.473 179.492 176.870 0.247 0.000 1.083 84 L CA 1.467 56.408 54.840 0.169 0.000 0.752 84 L CB -0.936 41.156 42.059 0.056 0.000 0.899 84 L HN 0.037 nan 8.230 nan 0.000 0.433 85 S N -0.898 114.889 115.700 0.144 0.000 2.356 85 S HA -0.230 4.163 4.470 -0.129 0.000 0.223 85 S C 2.034 176.783 174.600 0.249 0.000 1.032 85 S CA 1.415 59.734 58.200 0.198 0.000 1.005 85 S CB -0.119 63.159 63.200 0.131 0.000 0.867 85 S HN 0.481 nan 8.310 nan 0.000 0.449 86 E N 1.053 121.378 120.200 0.209 0.000 2.085 86 E HA -0.159 4.114 4.350 -0.129 0.000 0.194 86 E C 2.274 179.009 176.600 0.224 0.000 0.994 86 E CA 1.549 58.099 56.400 0.250 0.000 0.801 86 E CB -0.412 29.377 29.700 0.149 0.000 0.743 86 E HN 0.435 nan 8.360 nan 0.000 0.453 87 Q N -0.462 119.438 119.800 0.166 0.000 2.002 87 Q HA -0.192 4.071 4.340 -0.129 0.000 0.204 87 Q C 2.130 178.131 176.000 0.001 0.000 0.988 87 Q CA 2.052 57.903 55.803 0.079 0.000 0.843 87 Q CB -0.407 28.375 28.738 0.074 0.000 0.908 87 Q HN 0.553 nan 8.270 nan 0.000 0.420 88 H N -0.507 118.614 119.070 0.084 0.000 2.457 88 H HA 0.010 4.497 4.556 -0.114 0.000 0.294 88 H C 1.710 176.913 175.328 -0.209 0.000 1.064 88 H CA 1.217 57.317 56.048 0.087 0.000 1.330 88 H CB 0.009 29.984 29.762 0.354 0.000 1.395 88 H HN 0.339 nan 8.280 nan 0.000 0.541 89 A N -0.212 122.446 122.820 -0.270 0.000 1.874 89 A HA -0.074 4.168 4.320 -0.129 0.000 0.214 89 A C 1.420 178.529 177.584 -0.792 0.000 1.189 89 A CA 1.115 52.578 52.037 -0.957 0.000 0.615 89 A CB -0.384 18.167 19.000 -0.748 0.000 0.830 89 A HN 0.403 nan 8.150 nan 0.000 0.443 90 Y N -1.063 119.114 120.300 -0.206 0.000 2.522 90 Y HA 0.207 4.681 4.550 -0.127 0.000 0.277 90 Y C 2.229 178.057 175.900 -0.119 0.000 1.104 90 Y CA 1.045 59.059 58.100 -0.144 0.000 1.260 90 Y CB 0.213 38.618 38.460 -0.092 0.000 1.151 90 Y HN 0.228 nan 8.280 nan 0.000 0.539 91 K N 0.508 120.924 120.400 0.026 0.000 2.099 91 K HA 0.054 4.296 4.320 -0.129 0.000 0.203 91 K C 1.522 178.069 176.600 -0.087 0.000 1.047 91 K CA 0.807 57.077 56.287 -0.028 0.000 0.963 91 K CB -0.045 32.437 32.500 -0.029 0.000 0.759 91 K HN 0.254 nan 8.250 nan 0.000 0.451 92 L N 0.164 121.307 121.223 -0.133 0.000 2.168 92 L HA 0.126 4.388 4.340 -0.129 0.000 0.203 92 L C 0.403 177.208 176.870 -0.108 0.000 1.078 92 L CA 0.005 54.753 54.840 -0.153 0.000 0.780 92 L CB 0.003 41.907 42.059 -0.259 0.000 0.939 92 L HN 0.152 nan 8.230 nan 0.000 0.451 93 R N 0.146 120.547 120.500 -0.165 0.000 3.332 93 R HA -0.115 4.148 4.340 -0.129 0.000 0.263 93 R C -0.714 175.561 176.300 -0.042 0.000 1.053 93 R CA 0.128 56.127 56.100 -0.168 0.000 0.705 93 R CB -2.668 27.574 30.300 -0.097 0.000 1.166 93 R HN 0.129 nan 8.270 nan 0.000 0.427 94 V N 1.748 121.600 119.914 -0.104 0.000 2.439 94 V HA 0.018 4.061 4.120 -0.129 0.000 0.271 94 V C 1.167 177.163 176.094 -0.163 0.000 1.040 94 V CA -0.356 61.725 62.300 -0.365 0.000 1.002 94 V CB 1.235 32.760 31.823 -0.496 0.000 1.000 94 V HN 0.135 nan 8.190 nan 0.000 0.477 95 D N 7.562 127.905 120.400 -0.095 0.000 2.487 95 D HA 0.029 4.592 4.640 -0.129 0.000 0.243 95 D C -1.473 174.608 176.300 -0.365 0.000 1.154 95 D CA -1.421 52.536 54.000 -0.070 0.000 0.876 95 D CB 1.792 42.607 40.800 0.024 0.000 1.161 95 D HN 0.254 nan 8.370 nan 0.000 0.478 96 P HA -0.165 nan 4.420 nan 0.000 0.220 96 P C 1.348 178.462 177.300 -0.310 0.000 1.144 96 P CA 1.253 64.073 63.100 -0.467 0.000 0.800 96 P CB 0.085 31.641 31.700 -0.240 0.000 0.772 97 S N -1.087 114.489 115.700 -0.206 0.000 2.400 97 S HA -0.198 4.195 4.470 -0.129 0.000 0.232 97 S C 1.816 176.325 174.600 -0.152 0.000 1.025 97 S CA 1.254 59.379 58.200 -0.124 0.000 0.993 97 S CB -1.273 61.884 63.200 -0.071 0.000 0.808 97 S HN 0.189 nan 8.310 nan 0.000 0.478 98 N N 0.899 119.447 118.700 -0.253 0.000 2.331 98 N HA 0.039 4.701 4.740 -0.129 0.000 0.180 98 N C 1.102 176.525 175.510 -0.146 0.000 1.019 98 N CA 0.979 53.895 53.050 -0.223 0.000 0.881 98 N CB -0.429 37.899 38.487 -0.266 0.000 0.972 98 N HN 0.404 nan 8.380 nan 0.000 0.435 99 F N 1.885 121.772 119.950 -0.106 0.000 2.186 99 F HA -0.026 4.429 4.527 -0.121 0.000 0.299 99 F C 2.443 178.184 175.800 -0.098 0.000 1.090 99 F CA 0.602 58.533 58.000 -0.116 0.000 1.307 99 F CB -0.608 38.295 39.000 -0.162 0.000 1.019 99 F HN -0.009 nan 8.300 nan 0.000 0.489 100 K N 0.737 121.182 120.400 0.075 0.000 2.057 100 K HA -0.139 4.104 4.320 -0.129 0.000 0.206 100 K C 2.101 178.691 176.600 -0.018 0.000 1.050 100 K CA 1.273 57.573 56.287 0.022 0.000 0.935 100 K CB -0.272 32.222 32.500 -0.010 0.000 0.715 100 K HN 0.207 nan 8.250 nan 0.000 0.439 101 I N 0.939 121.441 120.570 -0.114 0.000 2.142 101 I HA -0.286 3.807 4.170 -0.129 0.000 0.240 101 I C 2.316 178.346 176.117 -0.145 0.000 1.078 101 I CA 0.660 61.779 61.300 -0.302 0.000 1.343 101 I CB -0.253 37.431 38.000 -0.527 0.000 1.046 101 I HN 0.213 nan 8.210 nan 0.000 0.405 102 L N 1.221 122.422 121.223 -0.037 0.000 2.046 102 L HA -0.211 4.052 4.340 -0.129 0.000 0.208 102 L C 2.128 179.033 176.870 0.058 0.000 1.077 102 L CA 1.890 56.756 54.840 0.044 0.000 0.747 102 L CB -1.026 41.098 42.059 0.108 0.000 0.896 102 L HN 0.220 nan 8.230 nan 0.000 0.432 103 N N -1.005 117.733 118.700 0.064 0.000 2.104 103 N HA -0.249 4.413 4.740 -0.129 0.000 0.190 103 N C 1.905 177.478 175.510 0.105 0.000 1.024 103 N CA 1.566 54.658 53.050 0.069 0.000 0.853 103 N CB -0.486 38.038 38.487 0.061 0.000 1.008 103 N HN 0.585 nan 8.380 nan 0.000 0.424 104 H N 0.317 119.407 119.070 0.033 0.000 2.321 104 H HA 0.032 4.508 4.556 -0.134 0.000 0.300 104 H C 1.945 177.316 175.328 0.072 0.000 1.087 104 H CA 1.663 57.751 56.048 0.067 0.000 1.319 104 H CB -0.492 29.313 29.762 0.072 0.000 1.379 104 H HN 0.147 nan 8.280 nan 0.000 0.501 105 C N 0.040 119.335 119.300 -0.009 0.000 2.425 105 C HA -0.061 4.321 4.460 -0.129 0.000 0.277 105 C C 2.945 177.896 174.990 -0.065 0.000 1.280 105 C CA 0.921 59.915 59.018 -0.040 0.000 1.744 105 C CB -1.049 26.739 27.740 0.080 0.000 1.989 105 C HN 0.594 nan 8.230 nan 0.000 0.491 106 I N 0.548 121.101 120.570 -0.028 0.000 2.252 106 I HA -0.203 3.890 4.170 -0.129 0.000 0.245 106 I C 2.390 178.434 176.117 -0.121 0.000 1.102 106 I CA 1.502 62.784 61.300 -0.030 0.000 1.385 106 I CB -0.403 37.610 38.000 0.020 0.000 1.064 106 I HN 0.330 nan 8.210 nan 0.000 0.414 107 L N -0.141 121.000 121.223 -0.138 0.000 2.046 107 L HA -0.196 4.066 4.340 -0.129 0.000 0.208 107 L C 2.612 179.272 176.870 -0.349 0.000 1.077 107 L CA 1.020 55.702 54.840 -0.263 0.000 0.747 107 L CB -0.687 41.336 42.059 -0.059 0.000 0.896 107 L HN 0.099 nan 8.230 nan 0.000 0.432 108 V N -0.540 119.213 119.914 -0.268 0.000 2.295 108 V HA -0.250 3.793 4.120 -0.129 0.000 0.246 108 V C 2.467 178.461 176.094 -0.167 0.000 1.049 108 V CA 1.560 63.733 62.300 -0.212 0.000 1.024 108 V CB -0.242 31.444 31.823 -0.229 0.000 0.648 108 V HN 0.184 nan 8.190 nan 0.000 0.447 109 V N -0.044 119.784 119.914 -0.143 0.000 2.255 109 V HA -0.282 3.761 4.120 -0.129 0.000 0.247 109 V C 2.195 178.217 176.094 -0.120 0.000 1.051 109 V CA 2.375 64.616 62.300 -0.098 0.000 1.018 109 V CB -0.540 31.256 31.823 -0.046 0.000 0.641 109 V HN 0.447 nan 8.190 nan 0.000 0.445 110 I N -0.040 120.415 120.570 -0.192 0.000 2.264 110 I HA -0.253 3.839 4.170 -0.129 0.000 0.248 110 I C 2.681 178.652 176.117 -0.242 0.000 1.111 110 I CA 1.812 62.994 61.300 -0.197 0.000 1.382 110 I CB -0.428 37.296 38.000 -0.461 0.000 1.060 110 I HN 0.317 nan 8.210 nan 0.000 0.418 111 S N 0.203 115.685 115.700 -0.363 0.000 2.383 111 S HA -0.176 4.216 4.470 -0.129 0.000 0.227 111 S C 2.201 176.788 174.600 -0.023 0.000 1.026 111 S CA 2.050 60.199 58.200 -0.085 0.000 0.981 111 S CB -0.405 62.811 63.200 0.026 0.000 0.818 111 S HN 0.645 nan 8.310 nan 0.000 0.472 112 T N -0.310 114.200 114.554 -0.074 0.000 2.857 112 T HA 0.038 4.311 4.350 -0.129 0.000 0.266 112 T C 1.828 176.445 174.700 -0.139 0.000 1.048 112 T CA 1.176 63.230 62.100 -0.076 0.000 1.139 112 T CB -0.358 68.465 68.868 -0.076 0.000 0.874 112 T HN 0.398 nan 8.240 nan 0.000 0.455 113 M N -0.288 119.182 119.600 -0.217 0.000 2.334 113 M HA 0.301 4.704 4.480 -0.129 0.000 0.266 113 M C 0.019 175.845 176.300 -0.790 0.000 1.082 113 M CA 0.926 55.914 55.300 -0.520 0.000 1.141 113 M CB 0.286 32.498 32.600 -0.646 0.000 1.380 113 M HN 0.180 nan 8.290 nan 0.000 0.440 114 F N -0.093 119.834 119.950 -0.039 0.000 2.564 114 F HA 0.308 4.758 4.527 -0.129 0.000 0.329 114 F C -1.753 174.083 175.800 0.060 0.000 1.458 114 F CA -2.085 55.915 58.000 -0.000 0.000 1.117 114 F CB -0.095 38.900 39.000 -0.009 0.000 1.383 114 F HN -0.105 nan 8.300 nan 0.000 0.571 115 P HA -0.218 nan 4.420 nan 0.000 0.216 115 P C 1.153 178.552 177.300 0.165 0.000 1.153 115 P CA 1.723 64.915 63.100 0.153 0.000 0.858 115 P CB 0.411 32.158 31.700 0.077 0.000 0.789 116 K N -0.189 120.295 120.400 0.141 0.000 2.057 116 K HA -0.124 4.118 4.320 -0.129 0.000 0.206 116 K C 2.164 178.842 176.600 0.129 0.000 1.050 116 K CA 1.404 57.759 56.287 0.114 0.000 0.935 116 K CB -0.226 32.328 32.500 0.089 0.000 0.715 116 K HN 0.106 nan 8.250 nan 0.000 0.439 117 E N 0.148 120.455 120.200 0.179 0.000 2.158 117 E HA -0.083 4.190 4.350 -0.129 0.000 0.191 117 E C 0.256 176.980 176.600 0.208 0.000 0.982 117 E CA 0.500 56.992 56.400 0.154 0.000 0.823 117 E CB -0.013 29.757 29.700 0.117 0.000 0.766 117 E HN 0.087 nan 8.360 nan 0.000 0.468 118 F N 2.780 122.778 119.950 0.079 0.000 2.659 118 F HA 0.106 4.551 4.527 -0.137 0.000 0.360 118 F C 0.368 176.212 175.800 0.074 0.000 1.218 118 F CA -0.595 57.445 58.000 0.066 0.000 1.317 118 F CB -0.880 38.157 39.000 0.061 0.000 1.697 118 F HN -0.176 nan 8.300 nan 0.000 0.637 119 T N 1.015 115.518 114.554 -0.086 0.000 2.754 119 T HA 0.254 4.526 4.350 -0.129 0.000 0.286 119 T C -1.603 172.968 174.700 -0.215 0.000 0.997 119 T CA -1.503 60.535 62.100 -0.103 0.000 0.982 119 T CB 1.051 69.893 68.868 -0.042 0.000 1.027 119 T HN 0.107 nan 8.240 nan 0.000 0.529 120 P HA -0.031 nan 4.420 nan 0.000 0.217 120 P C 1.198 178.423 177.300 -0.126 0.000 1.150 120 P CA 0.954 63.981 63.100 -0.122 0.000 0.832 120 P CB 0.018 31.671 31.700 -0.078 0.000 0.787 121 E N -0.256 119.890 120.200 -0.091 0.000 2.072 121 E HA -0.107 4.166 4.350 -0.129 0.000 0.191 121 E C 2.118 178.686 176.600 -0.054 0.000 0.985 121 E CA 1.461 57.824 56.400 -0.061 0.000 0.801 121 E CB -1.222 28.455 29.700 -0.038 0.000 0.750 121 E HN 0.143 nan 8.360 nan 0.000 0.452 122 A N 0.307 123.080 122.820 -0.078 0.000 1.930 122 A HA -0.222 4.021 4.320 -0.129 0.000 0.217 122 A C 2.046 179.607 177.584 -0.038 0.000 1.175 122 A CA 1.796 53.813 52.037 -0.034 0.000 0.627 122 A CB -0.781 18.221 19.000 0.003 0.000 0.815 122 A HN 0.455 nan 8.150 nan 0.000 0.443 123 H N -1.235 117.566 119.070 -0.450 0.000 2.293 123 H HA -0.103 4.372 4.556 -0.135 0.000 0.300 123 H C 2.148 177.431 175.328 -0.075 0.000 1.082 123 H CA 1.554 57.325 56.048 -0.462 0.000 1.308 123 H CB 0.006 29.363 29.762 -0.676 0.000 1.375 123 H HN 0.214 nan 8.280 nan 0.000 0.495 124 V N 0.056 119.958 119.914 -0.020 0.000 2.332 124 V HA -0.251 3.791 4.120 -0.129 0.000 0.248 124 V C 2.253 178.384 176.094 0.061 0.000 1.055 124 V CA 2.365 64.647 62.300 -0.030 0.000 1.038 124 V CB -0.437 31.341 31.823 -0.075 0.000 0.651 124 V HN 0.477 nan 8.190 nan 0.000 0.450 125 S N -0.138 115.601 115.700 0.065 0.000 2.368 125 S HA -0.141 4.252 4.470 -0.129 0.000 0.224 125 S C 1.721 176.417 174.600 0.159 0.000 1.029 125 S CA 1.750 60.001 58.200 0.085 0.000 0.988 125 S CB -0.430 62.797 63.200 0.045 0.000 0.838 125 S HN 0.519 nan 8.310 nan 0.000 0.462 126 L N 2.015 123.363 121.223 0.208 0.000 2.141 126 L HA -0.060 4.202 4.340 -0.129 0.000 0.209 126 L C 1.794 178.862 176.870 0.331 0.000 1.094 126 L CA 1.694 56.712 54.840 0.298 0.000 0.763 126 L CB -0.653 41.625 42.059 0.365 0.000 0.908 126 L HN 0.143 nan 8.230 nan 0.000 0.437 127 D N -0.630 119.947 120.400 0.296 0.000 2.097 127 D HA -0.198 4.365 4.640 -0.129 0.000 0.197 127 D C 2.123 178.515 176.300 0.152 0.000 0.984 127 D CA 1.418 55.562 54.000 0.240 0.000 0.826 127 D CB 0.092 41.035 40.800 0.238 0.000 0.973 127 D HN 0.273 nan 8.370 nan 0.000 0.460 128 K N -0.757 119.724 120.400 0.136 0.000 2.057 128 K HA -0.140 4.103 4.320 -0.129 0.000 0.207 128 K C 2.107 178.768 176.600 0.100 0.000 1.049 128 K CA 0.955 57.297 56.287 0.091 0.000 0.931 128 K CB -0.356 32.191 32.500 0.080 0.000 0.714 128 K HN 0.203 nan 8.250 nan 0.000 0.440 129 F N 1.958 121.912 119.950 0.007 0.000 2.075 129 F HA -0.167 4.322 4.527 -0.064 0.000 0.297 129 F C 1.765 177.539 175.800 -0.044 0.000 1.113 129 F CA 1.367 59.353 58.000 -0.023 0.000 1.218 129 F CB -0.329 38.660 39.000 -0.019 0.000 0.984 129 F HN -0.125 nan 8.300 nan 0.000 0.472 130 L N -0.452 120.692 121.223 -0.131 0.000 2.131 130 L HA -0.221 4.042 4.340 -0.129 0.000 0.210 130 L C 2.497 179.227 176.870 -0.233 0.000 1.092 130 L CA 1.355 56.041 54.840 -0.258 0.000 0.759 130 L CB -0.905 41.142 42.059 -0.021 0.000 0.903 130 L HN 0.148 nan 8.230 nan 0.000 0.435 131 S N 0.010 115.636 115.700 -0.123 0.000 2.368 131 S HA -0.099 4.294 4.470 -0.129 0.000 0.224 131 S C 2.047 176.546 174.600 -0.167 0.000 1.029 131 S CA 1.153 59.291 58.200 -0.104 0.000 0.988 131 S CB -0.468 62.708 63.200 -0.041 0.000 0.838 131 S HN 0.603 nan 8.310 nan 0.000 0.462 132 G N 1.309 109.992 108.800 -0.195 0.000 2.422 132 G HA2 -0.147 3.736 3.960 -0.129 0.000 0.218 132 G HA3 -0.147 3.736 3.960 -0.129 0.000 0.218 132 G C 1.434 176.147 174.900 -0.311 0.000 1.146 132 G CA 0.940 45.914 45.100 -0.210 0.000 0.769 132 G HN 0.419 nan 8.290 nan 0.000 0.547 133 V N 1.505 121.133 119.914 -0.476 0.000 2.307 133 V HA -0.115 3.928 4.120 -0.129 0.000 0.245 133 V C 3.323 179.127 176.094 -0.483 0.000 1.045 133 V CA 1.971 63.955 62.300 -0.526 0.000 1.024 133 V CB -0.842 30.570 31.823 -0.685 0.000 0.651 133 V HN 0.466 nan 8.190 nan 0.000 0.449 134 A N -0.273 122.285 122.820 -0.436 0.000 1.902 134 A HA -0.204 4.038 4.320 -0.129 0.000 0.217 134 A C 2.159 179.535 177.584 -0.347 0.000 1.181 134 A CA 2.093 53.852 52.037 -0.463 0.000 0.623 134 A CB -0.557 18.328 19.000 -0.193 0.000 0.818 134 A HN 0.445 nan 8.150 nan 0.000 0.443 135 L N -0.473 120.605 121.223 -0.241 0.000 2.093 135 L HA 0.026 4.289 4.340 -0.129 0.000 0.208 135 L C 2.654 179.413 176.870 -0.184 0.000 1.085 135 L CA 1.962 56.696 54.840 -0.177 0.000 0.755 135 L CB -0.719 41.264 42.059 -0.127 0.000 0.904 135 L HN 0.333 nan 8.230 nan 0.000 0.435 136 A N -0.797 121.894 122.820 -0.215 0.000 1.930 136 A HA -0.122 4.121 4.320 -0.129 0.000 0.217 136 A C 2.224 179.699 177.584 -0.181 0.000 1.175 136 A CA 1.669 53.601 52.037 -0.175 0.000 0.627 136 A CB -0.749 18.138 19.000 -0.187 0.000 0.815 136 A HN 0.475 nan 8.150 nan 0.000 0.443 137 L N -1.035 119.999 121.223 -0.315 0.000 2.217 137 L HA -0.103 4.160 4.340 -0.129 0.000 0.211 137 L C 2.769 179.564 176.870 -0.124 0.000 1.107 137 L CA 0.838 55.488 54.840 -0.317 0.000 0.783 137 L CB -0.320 41.249 42.059 -0.816 0.000 0.919 137 L HN 0.425 nan 8.230 nan 0.000 0.442 138 A N -0.623 122.046 122.820 -0.251 0.000 2.208 138 A HA -0.121 4.122 4.320 -0.129 0.000 0.209 138 A C 2.001 179.575 177.584 -0.017 0.000 1.161 138 A CA 0.733 52.544 52.037 -0.377 0.000 0.782 138 A CB -0.196 18.573 19.000 -0.384 0.000 0.816 138 A HN 0.326 nan 8.150 nan 0.000 0.477 139 E N 1.133 121.346 120.200 0.022 0.000 2.086 139 E HA -0.214 4.059 4.350 -0.129 0.000 0.200 139 E C 1.640 178.321 176.600 0.135 0.000 1.012 139 E CA 1.596 58.032 56.400 0.060 0.000 0.812 139 E CB -0.138 29.582 29.700 0.034 0.000 0.743 139 E HN 0.398 nan 8.360 nan 0.000 0.453 140 R N -0.406 120.222 120.500 0.213 0.000 2.320 140 R HA 0.029 4.292 4.340 -0.129 0.000 0.211 140 R C 1.387 177.748 176.300 0.102 0.000 0.931 140 R CA 0.099 56.327 56.100 0.214 0.000 1.071 140 R CB -0.289 30.185 30.300 0.290 0.000 1.025 140 R HN 0.337 nan 8.270 nan 0.000 0.495 141 Y N 1.355 121.607 120.300 -0.079 0.000 2.133 141 Y HA -0.155 4.337 4.550 -0.097 0.000 0.287 141 Y C 1.467 177.283 175.900 -0.140 0.000 1.134 141 Y CA 1.267 59.275 58.100 -0.153 0.000 1.133 141 Y CB 0.163 38.580 38.460 -0.071 0.000 0.987 141 Y HN 0.077 nan 8.280 nan 0.000 0.502 142 R N 0.000 120.563 120.500 0.106 0.000 2.786 142 R HA 0.000 4.263 4.340 -0.129 0.000 0.208 142 R CA 0.000 56.134 56.100 0.056 0.000 0.921 142 R CB 0.000 30.334 30.300 0.056 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535