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 1jlk_1_A DATA FIRST_RESID 6 DATA SEQUENCE NPPKVILLVE DSKADSRLVQ EVLKTSTIDH ELIILRDGLA AMAFLQQQGE DATA SEQUENCE YENSPRPNLI LLDLNLPKKD GREVLAEIKQ NPDLKRIPVV VLTTSHNEDD DATA SEQUENCE VIASYELHVN CYLTKSRNLK DLFKMVQGIE SFWLETVTLP A 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.522 175.510 0.020 0.000 1.280 6 N CA 0.000 53.060 53.050 0.016 0.000 0.885 6 N CB 0.000 38.497 38.487 0.016 0.000 1.341 7 P HA 0.415 nan 4.420 nan 0.000 0.271 7 P C -2.659 174.661 177.300 0.034 0.000 1.216 7 P CA -0.626 62.488 63.100 0.024 0.000 0.776 7 P CB 0.197 31.911 31.700 0.022 0.000 0.881 8 P HA 0.076 nan 4.420 nan 0.000 0.266 8 P C -0.128 177.210 177.300 0.063 0.000 1.195 8 P CA 0.238 63.367 63.100 0.048 0.000 0.768 8 P CB 0.301 32.018 31.700 0.029 0.000 0.838 9 K N 2.074 122.532 120.400 0.096 0.000 2.312 9 K HA 0.253 4.549 4.320 -0.041 0.000 0.287 9 K C -0.499 176.168 176.600 0.112 0.000 1.062 9 K CA -0.388 55.961 56.287 0.103 0.000 0.934 9 K CB 0.621 33.193 32.500 0.120 0.000 1.027 9 K HN 0.181 nan 8.250 nan 0.000 0.478 10 V N 5.855 125.818 119.914 0.082 0.000 2.370 10 V HA 0.374 4.469 4.120 -0.041 0.000 0.279 10 V C 0.296 176.424 176.094 0.057 0.000 1.029 10 V CA -0.706 61.639 62.300 0.074 0.000 0.870 10 V CB 0.821 32.692 31.823 0.080 0.000 0.984 10 V HN 0.532 nan 8.190 nan 0.000 0.451 11 I N 5.874 126.474 120.570 0.050 0.000 2.406 11 I HA 0.418 4.564 4.170 -0.041 0.000 0.290 11 I C -0.702 175.375 176.117 -0.066 0.000 0.999 11 I CA -0.707 60.597 61.300 0.006 0.000 1.124 11 I CB 1.848 39.877 38.000 0.048 0.000 1.289 11 I HN 0.391 nan 8.210 nan 0.000 0.441 12 L N 7.737 128.883 121.223 -0.129 0.000 2.265 12 L HA 0.469 4.785 4.340 -0.041 0.000 0.289 12 L C -1.048 175.703 176.870 -0.198 0.000 1.033 12 L CA -0.182 54.513 54.840 -0.242 0.000 0.814 12 L CB 1.073 42.936 42.059 -0.326 0.000 1.203 12 L HN 0.536 nan 8.230 nan 0.000 0.423 13 L N 6.916 128.027 121.223 -0.186 0.000 2.277 13 L HA 0.467 4.782 4.340 -0.041 0.000 0.284 13 L C -1.097 175.678 176.870 -0.158 0.000 1.028 13 L CA -0.599 54.155 54.840 -0.143 0.000 0.835 13 L CB 1.533 43.535 42.059 -0.095 0.000 1.215 13 L HN 0.399 nan 8.230 nan 0.000 0.425 14 V N 4.427 124.249 119.914 -0.154 0.000 2.288 14 V HA 0.368 4.464 4.120 -0.041 0.000 0.266 14 V C -0.250 175.780 176.094 -0.106 0.000 1.048 14 V CA -0.417 61.799 62.300 -0.139 0.000 0.842 14 V CB 0.957 32.695 31.823 -0.141 0.000 1.064 14 V HN 0.705 nan 8.190 nan 0.000 0.472 15 E N 3.188 123.335 120.200 -0.088 0.000 2.291 15 E HA 0.297 4.623 4.350 -0.041 0.000 0.276 15 E C 0.316 176.885 176.600 -0.052 0.000 0.896 15 E CA -0.523 55.835 56.400 -0.071 0.000 0.774 15 E CB 1.726 31.384 29.700 -0.070 0.000 1.227 15 E HN 0.548 nan 8.360 nan 0.000 0.413 16 D N 2.115 122.488 120.400 -0.044 0.000 2.289 16 D HA -0.050 4.566 4.640 -0.041 0.000 0.207 16 D C 0.286 176.570 176.300 -0.027 0.000 0.966 16 D CA 0.013 53.994 54.000 -0.031 0.000 0.868 16 D CB 0.249 41.034 40.800 -0.026 0.000 0.943 16 D HN 0.190 nan 8.370 nan 0.000 0.514 17 S N 0.344 116.025 115.700 -0.032 0.000 2.422 17 S HA 0.113 4.559 4.470 -0.041 0.000 0.283 17 S C 1.075 175.659 174.600 -0.026 0.000 1.163 17 S CA -0.638 57.546 58.200 -0.028 0.000 1.054 17 S CB 0.974 64.153 63.200 -0.034 0.000 0.967 17 S HN 0.021 nan 8.310 nan 0.000 0.499 18 K N 3.739 124.129 120.400 -0.018 0.000 2.103 18 K HA -0.134 4.162 4.320 -0.041 0.000 0.207 18 K C 2.238 178.831 176.600 -0.013 0.000 1.048 18 K CA 1.418 57.697 56.287 -0.013 0.000 0.930 18 K CB -0.324 32.173 32.500 -0.006 0.000 0.716 18 K HN 0.722 nan 8.250 nan 0.000 0.444 19 A N 2.451 125.261 122.820 -0.017 0.000 1.829 19 A HA -0.236 4.060 4.320 -0.041 0.000 0.216 19 A C 1.715 179.279 177.584 -0.033 0.000 1.207 19 A CA 2.082 54.108 52.037 -0.020 0.000 0.622 19 A CB -0.769 18.215 19.000 -0.026 0.000 0.846 19 A HN 0.181 nan 8.150 nan 0.000 0.447 20 D N -0.323 120.047 120.400 -0.050 0.000 2.172 20 D HA -0.163 4.453 4.640 -0.041 0.000 0.196 20 D C 2.199 178.471 176.300 -0.048 0.000 0.999 20 D CA 1.642 55.602 54.000 -0.067 0.000 0.856 20 D CB -0.555 40.203 40.800 -0.070 0.000 0.934 20 D HN 0.439 nan 8.370 nan 0.000 0.453 21 S N -0.036 115.643 115.700 -0.035 0.000 2.353 21 S HA -0.218 4.228 4.470 -0.041 0.000 0.222 21 S C 2.017 176.613 174.600 -0.006 0.000 1.035 21 S CA 1.309 59.494 58.200 -0.025 0.000 1.025 21 S CB 0.065 63.252 63.200 -0.022 0.000 0.902 21 S HN 0.000 nan 8.310 nan 0.000 0.440 22 R N 0.866 121.368 120.500 0.002 0.000 2.080 22 R HA 0.045 4.361 4.340 -0.041 0.000 0.236 22 R C 2.432 178.762 176.300 0.049 0.000 1.137 22 R CA 1.707 57.823 56.100 0.025 0.000 0.943 22 R CB -1.101 29.217 30.300 0.029 0.000 0.846 22 R HN 0.573 nan 8.270 nan 0.000 0.431 23 L N 0.182 121.427 121.223 0.037 0.000 2.089 23 L HA -0.246 4.070 4.340 -0.041 0.000 0.213 23 L C 1.773 178.701 176.870 0.097 0.000 1.079 23 L CA 1.492 56.376 54.840 0.073 0.000 0.758 23 L CB -0.213 41.780 42.059 -0.109 0.000 0.891 23 L HN 0.063 nan 8.230 nan 0.000 0.433 24 V N -0.362 119.575 119.914 0.039 0.000 2.427 24 V HA -0.282 3.814 4.120 -0.041 0.000 0.248 24 V C 2.460 178.593 176.094 0.065 0.000 1.051 24 V CA 1.997 64.322 62.300 0.042 0.000 1.048 24 V CB -0.537 31.290 31.823 0.006 0.000 0.666 24 V HN 0.565 nan 8.190 nan 0.000 0.456 25 Q N -0.334 119.504 119.800 0.064 0.000 2.046 25 Q HA -0.208 4.108 4.340 -0.041 0.000 0.200 25 Q C 2.318 178.369 176.000 0.085 0.000 0.975 25 Q CA 1.683 57.529 55.803 0.073 0.000 0.836 25 Q CB -0.159 28.612 28.738 0.055 0.000 0.896 25 Q HN 0.702 nan 8.270 nan 0.000 0.428 26 E N 0.147 120.405 120.200 0.096 0.000 2.038 26 E HA -0.195 4.131 4.350 -0.041 0.000 0.195 26 E C 2.170 178.820 176.600 0.084 0.000 1.000 26 E CA 1.557 58.012 56.400 0.092 0.000 0.803 26 E CB -0.149 29.628 29.700 0.128 0.000 0.750 26 E HN 0.101 nan 8.360 nan 0.000 0.448 27 V N 1.268 121.258 119.914 0.127 0.000 2.250 27 V HA -0.279 3.816 4.120 -0.041 0.000 0.250 27 V C 2.255 178.380 176.094 0.050 0.000 1.060 27 V CA 1.649 64.013 62.300 0.105 0.000 1.030 27 V CB -0.446 31.466 31.823 0.148 0.000 0.643 27 V HN 0.216 nan 8.190 nan 0.000 0.445 28 L N -0.368 120.884 121.223 0.048 0.000 2.362 28 L HA -0.078 4.238 4.340 -0.041 0.000 0.219 28 L C 2.213 179.115 176.870 0.053 0.000 1.134 28 L CA 1.564 56.405 54.840 0.001 0.000 0.807 28 L CB -0.993 41.086 42.059 0.033 0.000 0.927 28 L HN 0.311 nan 8.230 nan 0.000 0.447 29 K N -0.570 119.878 120.400 0.080 0.000 2.439 29 K HA -0.065 4.231 4.320 -0.041 0.000 0.197 29 K C 1.128 177.760 176.600 0.054 0.000 1.041 29 K CA 1.257 57.596 56.287 0.085 0.000 0.970 29 K CB 0.116 32.655 32.500 0.064 0.000 0.773 29 K HN 0.441 nan 8.250 nan 0.000 0.479 30 T N -2.360 112.210 114.554 0.027 0.000 3.214 30 T HA 0.176 4.502 4.350 -0.041 0.000 0.264 30 T C 0.149 174.851 174.700 0.003 0.000 1.012 30 T CA -0.685 61.421 62.100 0.010 0.000 0.901 30 T CB 0.561 69.423 68.868 -0.010 0.000 1.070 30 T HN -0.048 nan 8.240 nan 0.000 0.561 31 S N 1.144 116.844 115.700 0.001 0.000 2.617 31 S HA 0.481 4.927 4.470 -0.041 0.000 0.283 31 S C 1.304 175.910 174.600 0.010 0.000 1.189 31 S CA -0.108 58.078 58.200 -0.024 0.000 1.036 31 S CB 1.430 64.561 63.200 -0.115 0.000 1.014 31 S HN 0.518 nan 8.310 nan 0.000 0.522 32 T N 1.431 115.990 114.554 0.007 0.000 3.069 32 T HA 0.340 4.666 4.350 -0.041 0.000 0.252 32 T C 0.487 175.209 174.700 0.037 0.000 1.053 32 T CA -0.236 61.879 62.100 0.026 0.000 0.964 32 T CB -0.239 68.639 68.868 0.016 0.000 1.005 32 T HN 0.431 nan 8.240 nan 0.000 0.532 33 I N 3.065 123.649 120.570 0.023 0.000 2.441 33 I HA 0.291 4.437 4.170 -0.041 0.000 0.287 33 I C 0.230 176.435 176.117 0.147 0.000 1.049 33 I CA -0.786 60.539 61.300 0.041 0.000 1.381 33 I CB 0.686 38.676 38.000 -0.017 0.000 1.409 33 I HN 0.242 nan 8.210 nan 0.000 0.523 34 D N 7.573 128.052 120.400 0.132 0.000 2.346 34 D HA 0.193 4.809 4.640 -0.041 0.000 0.260 34 D C -0.196 176.229 176.300 0.209 0.000 1.252 34 D CA 0.557 54.645 54.000 0.147 0.000 0.895 34 D CB 0.257 41.102 40.800 0.076 0.000 1.097 34 D HN 0.574 nan 8.370 nan 0.000 0.489 35 H N 1.266 120.349 119.070 0.022 0.000 2.981 35 H HA 0.509 5.039 4.556 -0.042 0.000 0.327 35 H C -1.486 173.855 175.328 0.023 0.000 1.342 35 H CA -1.078 54.984 56.048 0.024 0.000 1.123 35 H CB 0.930 30.707 29.762 0.025 0.000 1.851 35 H HN 0.405 nan 8.280 nan 0.000 0.531 36 E N 1.674 121.783 120.200 -0.151 0.000 2.265 36 E HA 0.360 4.686 4.350 -0.041 0.000 0.262 36 E C -1.625 174.950 176.600 -0.042 0.000 0.889 36 E CA -0.901 55.395 56.400 -0.175 0.000 0.789 36 E CB 2.037 31.704 29.700 -0.054 0.000 1.221 36 E HN 0.402 nan 8.360 nan 0.000 0.414 37 L N 6.448 127.641 121.223 -0.050 0.000 2.257 37 L HA 0.484 4.800 4.340 -0.041 0.000 0.290 37 L C -1.203 175.654 176.870 -0.022 0.000 1.044 37 L CA -0.158 54.697 54.840 0.026 0.000 0.810 37 L CB 0.825 42.932 42.059 0.079 0.000 1.193 37 L HN 0.560 nan 8.230 nan 0.000 0.425 38 I N 6.646 127.179 120.570 -0.063 0.000 2.355 38 I HA 0.367 4.512 4.170 -0.041 0.000 0.288 38 I C -0.458 175.554 176.117 -0.174 0.000 0.999 38 I CA -0.337 60.896 61.300 -0.111 0.000 1.163 38 I CB 1.235 39.127 38.000 -0.179 0.000 1.316 38 I HN 0.485 nan 8.210 nan 0.000 0.454 39 I N 7.177 127.678 120.570 -0.115 0.000 2.359 39 I HA 0.437 4.583 4.170 -0.041 0.000 0.294 39 I C -0.447 175.600 176.117 -0.116 0.000 0.987 39 I CA -0.471 60.762 61.300 -0.112 0.000 1.225 39 I CB 1.241 39.207 38.000 -0.056 0.000 1.366 39 I HN 0.331 nan 8.210 nan 0.000 0.466 40 L N 5.992 127.128 121.223 -0.145 0.000 2.362 40 L HA 0.536 4.851 4.340 -0.041 0.000 0.271 40 L C 0.751 177.578 176.870 -0.073 0.000 1.002 40 L CA -0.946 53.825 54.840 -0.116 0.000 0.818 40 L CB 2.096 44.034 42.059 -0.201 0.000 1.298 40 L HN 0.543 nan 8.230 nan 0.000 0.420 41 R N 1.122 121.603 120.500 -0.033 0.000 2.317 41 R HA 0.159 4.474 4.340 -0.041 0.000 0.208 41 R C -0.737 175.550 176.300 -0.022 0.000 0.914 41 R CA 0.066 56.152 56.100 -0.023 0.000 1.060 41 R CB -0.508 29.790 30.300 -0.004 0.000 1.015 41 R HN 0.847 nan 8.270 nan 0.000 0.498 42 D N -4.168 116.217 120.400 -0.024 0.000 2.692 42 D HA 0.186 4.802 4.640 -0.041 0.000 0.290 42 D C 0.768 177.053 176.300 -0.026 0.000 1.281 42 D CA -0.463 53.525 54.000 -0.019 0.000 0.804 42 D CB -0.017 40.783 40.800 -0.001 0.000 1.331 42 D HN -0.161 nan 8.370 nan 0.000 0.432 43 G N -0.443 108.344 108.800 -0.021 0.000 2.421 43 G HA2 -0.123 3.813 3.960 -0.041 0.000 0.217 43 G HA3 -0.123 3.813 3.960 -0.041 0.000 0.217 43 G C 1.124 176.021 174.900 -0.006 0.000 1.143 43 G CA 0.332 45.419 45.100 -0.022 0.000 0.784 43 G HN 0.363 nan 8.290 nan 0.000 0.541 44 L N 1.037 122.267 121.223 0.012 0.000 2.005 44 L HA 0.011 4.326 4.340 -0.041 0.000 0.207 44 L C 3.219 180.120 176.870 0.052 0.000 1.072 44 L CA 2.070 56.929 54.840 0.031 0.000 0.744 44 L CB -1.116 40.965 42.059 0.038 0.000 0.895 44 L HN 0.325 nan 8.230 nan 0.000 0.433 45 A N -0.208 122.649 122.820 0.061 0.000 1.948 45 A HA -0.240 4.056 4.320 -0.041 0.000 0.220 45 A C 2.461 180.038 177.584 -0.012 0.000 1.177 45 A CA 2.082 54.179 52.037 0.100 0.000 0.636 45 A CB -0.763 18.294 19.000 0.096 0.000 0.815 45 A HN 0.553 nan 8.150 nan 0.000 0.449 46 A N -0.973 121.816 122.820 -0.052 0.000 1.877 46 A HA -0.138 4.158 4.320 -0.041 0.000 0.216 46 A C 2.143 179.710 177.584 -0.030 0.000 1.186 46 A CA 2.082 54.060 52.037 -0.098 0.000 0.620 46 A CB -0.464 18.478 19.000 -0.096 0.000 0.822 46 A HN 0.435 nan 8.150 nan 0.000 0.443 47 M N -0.410 119.193 119.600 0.004 0.000 2.229 47 M HA -0.023 4.433 4.480 -0.041 0.000 0.264 47 M C 2.429 178.764 176.300 0.058 0.000 1.063 47 M CA 1.296 56.613 55.300 0.029 0.000 1.114 47 M CB -1.615 31.000 32.600 0.026 0.000 1.387 47 M HN 0.490 nan 8.290 nan 0.000 0.420 48 A N -0.168 122.706 122.820 0.089 0.000 1.873 48 A HA -0.183 4.113 4.320 -0.041 0.000 0.215 48 A C 2.176 179.860 177.584 0.167 0.000 1.186 48 A CA 1.287 53.429 52.037 0.177 0.000 0.616 48 A CB -1.091 18.104 19.000 0.325 0.000 0.823 48 A HN 0.430 nan 8.150 nan 0.000 0.442 49 F N 0.648 120.419 119.950 -0.299 0.000 2.069 49 F HA -0.167 4.339 4.527 -0.036 0.000 0.298 49 F C 1.923 177.615 175.800 -0.180 0.000 1.113 49 F CA 1.898 59.568 58.000 -0.550 0.000 1.214 49 F CB -0.218 38.269 39.000 -0.856 0.000 0.978 49 F HN 0.132 nan 8.300 nan 0.000 0.474 50 L N -0.149 121.207 121.223 0.222 0.000 2.191 50 L HA -0.219 4.096 4.340 -0.041 0.000 0.212 50 L C 1.808 178.689 176.870 0.018 0.000 1.103 50 L CA 1.309 56.234 54.840 0.142 0.000 0.769 50 L CB -0.612 41.514 42.059 0.112 0.000 0.908 50 L HN 0.322 nan 8.230 nan 0.000 0.438 51 Q N -0.285 119.525 119.800 0.016 0.000 2.246 51 Q HA 0.058 4.374 4.340 -0.041 0.000 0.202 51 Q C -0.281 175.713 176.000 -0.010 0.000 0.883 51 Q CA -0.188 55.619 55.803 0.006 0.000 0.952 51 Q CB 0.513 29.266 28.738 0.025 0.000 1.078 51 Q HN 0.378 nan 8.270 nan 0.000 0.493 52 Q N 1.512 121.279 119.800 -0.054 0.000 2.417 52 Q HA -0.247 4.068 4.340 -0.041 0.000 0.350 52 Q C -0.524 175.478 176.000 0.003 0.000 1.364 52 Q CA 0.704 56.466 55.803 -0.068 0.000 1.024 52 Q CB -1.537 27.138 28.738 -0.105 0.000 1.235 52 Q HN 0.503 nan 8.270 nan 0.000 0.388 53 Q N -1.349 118.492 119.800 0.069 0.000 2.348 53 Q HA 0.714 5.030 4.340 -0.041 0.000 0.271 53 Q C 0.741 176.763 176.000 0.036 0.000 1.067 53 Q CA -0.430 55.402 55.803 0.047 0.000 0.839 53 Q CB 2.162 30.930 28.738 0.049 0.000 1.354 53 Q HN 0.260 nan 8.270 nan 0.000 0.447 54 G N 2.360 111.149 108.800 -0.018 0.000 2.583 54 G HA2 -0.478 3.457 3.960 -0.041 0.000 0.292 54 G HA3 -0.478 3.457 3.960 -0.041 0.000 0.292 54 G C 0.682 175.499 174.900 -0.137 0.000 1.203 54 G CA 0.658 45.713 45.100 -0.074 0.000 0.987 54 G HN 1.041 nan 8.290 nan 0.000 0.554 55 E N -0.246 119.790 120.200 -0.274 0.000 2.273 55 E HA -0.153 4.173 4.350 -0.041 0.000 0.198 55 E C 1.773 178.191 176.600 -0.303 0.000 1.002 55 E CA 1.913 58.109 56.400 -0.339 0.000 0.828 55 E CB -0.287 29.111 29.700 -0.503 0.000 0.747 55 E HN 0.754 nan 8.360 nan 0.000 0.491 56 Y N 1.404 121.680 120.300 -0.040 0.000 2.495 56 Y HA 0.197 4.726 4.550 -0.034 0.000 0.293 56 Y C 0.605 176.400 175.900 -0.176 0.000 1.186 56 Y CA -0.635 57.392 58.100 -0.122 0.000 1.266 56 Y CB 0.097 38.483 38.460 -0.124 0.000 1.101 56 Y HN 0.056 nan 8.280 nan 0.000 0.517 57 E N 1.568 121.759 120.200 -0.016 0.000 2.413 57 E HA -0.086 4.240 4.350 -0.041 0.000 0.263 57 E C 0.322 176.885 176.600 -0.061 0.000 1.015 57 E CA 0.163 56.539 56.400 -0.040 0.000 0.916 57 E CB 0.204 29.882 29.700 -0.037 0.000 0.947 57 E HN 0.381 nan 8.360 nan 0.000 0.440 58 N N 1.553 120.208 118.700 -0.074 0.000 2.708 58 N HA -0.188 4.528 4.740 -0.041 0.000 0.251 58 N C -0.887 174.552 175.510 -0.119 0.000 1.123 58 N CA 0.962 53.965 53.050 -0.078 0.000 0.739 58 N CB -1.366 37.092 38.487 -0.047 0.000 1.113 58 N HN 0.261 nan 8.380 nan 0.000 0.561 59 S N 1.523 117.090 115.700 -0.222 0.000 2.558 59 S HA 0.098 4.544 4.470 -0.041 0.000 0.291 59 S C -1.606 172.822 174.600 -0.287 0.000 1.306 59 S CA -0.459 57.492 58.200 -0.416 0.000 1.056 59 S CB 0.680 63.220 63.200 -1.100 0.000 0.836 59 S HN 0.168 nan 8.310 nan 0.000 0.504 60 P HA 0.098 nan 4.420 nan 0.000 0.271 60 P C -0.538 176.793 177.300 0.052 0.000 1.216 60 P CA -0.334 62.767 63.100 0.002 0.000 0.771 60 P CB 0.436 32.184 31.700 0.079 0.000 0.864 61 R N 5.373 125.894 120.500 0.034 0.000 2.421 61 R HA 0.173 4.488 4.340 -0.041 0.000 0.305 61 R C -1.741 174.615 176.300 0.093 0.000 1.039 61 R CA -1.337 54.798 56.100 0.058 0.000 1.003 61 R CB -0.090 30.226 30.300 0.026 0.000 0.959 61 R HN 0.402 nan 8.270 nan 0.000 0.427 62 P HA 0.063 nan 4.420 nan 0.000 0.275 62 P C -1.001 176.324 177.300 0.042 0.000 1.228 62 P CA -0.108 63.041 63.100 0.082 0.000 0.786 62 P CB 0.947 32.682 31.700 0.059 0.000 0.927 63 N N 0.611 119.331 118.700 0.034 0.000 2.356 63 N HA 0.141 4.857 4.740 -0.041 0.000 0.178 63 N C -0.015 175.499 175.510 0.007 0.000 1.075 63 N CA 0.112 53.181 53.050 0.032 0.000 0.889 63 N CB 0.065 38.582 38.487 0.049 0.000 0.999 63 N HN 0.265 nan 8.380 nan 0.000 0.464 64 L N 0.326 121.535 121.223 -0.024 0.000 2.505 64 L HA 0.541 4.856 4.340 -0.041 0.000 0.259 64 L C -2.051 174.747 176.870 -0.120 0.000 0.952 64 L CA -0.762 54.020 54.840 -0.097 0.000 0.840 64 L CB 1.725 43.737 42.059 -0.079 0.000 1.358 64 L HN -0.108 nan 8.230 nan 0.000 0.409 65 I N 5.362 125.824 120.570 -0.179 0.000 2.447 65 I HA 0.412 4.558 4.170 -0.041 0.000 0.287 65 I C -0.929 175.066 176.117 -0.203 0.000 1.023 65 I CA -0.514 60.684 61.300 -0.171 0.000 1.083 65 I CB 1.775 39.687 38.000 -0.148 0.000 1.245 65 I HN 0.422 nan 8.210 nan 0.000 0.434 66 L N 6.937 128.054 121.223 -0.177 0.000 2.262 66 L HA 0.492 4.807 4.340 -0.041 0.000 0.288 66 L C -0.773 175.999 176.870 -0.162 0.000 1.035 66 L CA -0.600 54.136 54.840 -0.173 0.000 0.820 66 L CB 1.264 43.242 42.059 -0.135 0.000 1.204 66 L HN 0.404 nan 8.230 nan 0.000 0.424 67 L N 3.508 124.628 121.223 -0.173 0.000 2.325 67 L HA 0.458 4.773 4.340 -0.041 0.000 0.281 67 L C -0.504 176.270 176.870 -0.160 0.000 1.004 67 L CA -0.141 54.606 54.840 -0.156 0.000 0.823 67 L CB 1.696 43.667 42.059 -0.146 0.000 1.236 67 L HN 0.480 nan 8.230 nan 0.000 0.415 68 D N 3.295 123.616 120.400 -0.132 0.000 2.255 68 D HA 0.254 4.870 4.640 -0.041 0.000 0.249 68 D C 0.769 177.008 176.300 -0.102 0.000 1.078 68 D CA -0.145 53.782 54.000 -0.122 0.000 0.896 68 D CB 1.106 41.849 40.800 -0.094 0.000 1.194 68 D HN 0.609 nan 8.370 nan 0.000 0.429 69 L N 2.326 123.492 121.223 -0.095 0.000 2.102 69 L HA 0.064 4.380 4.340 -0.041 0.000 0.202 69 L C 1.342 178.191 176.870 -0.035 0.000 1.076 69 L CA 0.290 55.095 54.840 -0.059 0.000 0.761 69 L CB -0.382 41.656 42.059 -0.036 0.000 0.921 69 L HN 0.515 nan 8.230 nan 0.000 0.444 70 N N 1.653 120.336 118.700 -0.029 0.000 2.671 70 N HA 0.197 4.913 4.740 -0.041 0.000 0.274 70 N C -1.008 174.488 175.510 -0.024 0.000 1.188 70 N CA 0.210 53.250 53.050 -0.018 0.000 1.065 70 N CB -0.097 38.384 38.487 -0.010 0.000 1.415 70 N HN 0.142 nan 8.380 nan 0.000 0.511 71 L N 2.693 123.902 121.223 -0.024 0.000 2.319 71 L HA 0.621 4.936 4.340 -0.041 0.000 0.267 71 L C -2.053 174.808 176.870 -0.015 0.000 1.011 71 L CA -2.029 52.797 54.840 -0.024 0.000 0.818 71 L CB 1.876 43.916 42.059 -0.033 0.000 1.316 71 L HN 0.213 nan 8.230 nan 0.000 0.432 72 P HA 0.316 nan 4.420 nan 0.000 0.276 72 P C -0.320 176.978 177.300 -0.002 0.000 1.261 72 P CA -0.410 62.687 63.100 -0.005 0.000 0.800 72 P CB 0.742 32.440 31.700 -0.003 0.000 1.066 73 K N -2.075 118.326 120.400 0.002 0.000 5.191 73 K HA -0.267 4.029 4.320 -0.041 0.000 0.418 73 K C 0.390 176.992 176.600 0.005 0.000 0.479 73 K CA 1.841 58.131 56.287 0.006 0.000 1.786 73 K CB -0.990 31.517 32.500 0.011 0.000 1.038 73 K HN 0.511 nan 8.250 nan 0.000 0.609 74 K N 1.217 121.617 120.400 -0.000 0.000 2.565 74 K HA 0.125 4.420 4.320 -0.041 0.000 0.251 74 K C -1.765 174.830 176.600 -0.008 0.000 0.956 74 K CA -0.565 55.721 56.287 -0.002 0.000 0.809 74 K CB 1.710 34.210 32.500 0.001 0.000 1.267 74 K HN 0.021 nan 8.250 nan 0.000 0.438 75 D N 2.468 122.864 120.400 -0.007 0.000 2.493 75 D HA 0.001 4.616 4.640 -0.041 0.000 0.240 75 D C 1.057 177.346 176.300 -0.017 0.000 1.142 75 D CA 0.785 54.779 54.000 -0.010 0.000 0.872 75 D CB 1.383 42.180 40.800 -0.005 0.000 1.173 75 D HN 0.815 nan 8.370 nan 0.000 0.467 76 G N 3.693 112.478 108.800 -0.026 0.000 2.470 76 G HA2 -0.267 3.669 3.960 -0.041 0.000 0.220 76 G HA3 -0.267 3.669 3.960 -0.041 0.000 0.220 76 G C 1.557 176.438 174.900 -0.032 0.000 1.121 76 G CA 0.542 45.618 45.100 -0.039 0.000 0.766 76 G HN 0.494 nan 8.290 nan 0.000 0.553 77 R N 0.302 120.791 120.500 -0.017 0.000 2.075 77 R HA 0.010 4.326 4.340 -0.041 0.000 0.232 77 R C 2.367 178.664 176.300 -0.006 0.000 1.126 77 R CA 1.448 57.543 56.100 -0.008 0.000 0.963 77 R CB -0.209 30.093 30.300 0.003 0.000 0.858 77 R HN 0.426 nan 8.270 nan 0.000 0.435 78 E N -0.493 119.704 120.200 -0.005 0.000 2.072 78 E HA -0.150 4.176 4.350 -0.041 0.000 0.191 78 E C 1.920 178.518 176.600 -0.004 0.000 0.985 78 E CA 1.387 57.787 56.400 -0.001 0.000 0.801 78 E CB 0.136 29.836 29.700 0.000 0.000 0.750 78 E HN 0.150 nan 8.360 nan 0.000 0.452 79 V N 1.442 121.348 119.914 -0.013 0.000 2.343 79 V HA -0.257 3.838 4.120 -0.041 0.000 0.247 79 V C 2.323 178.406 176.094 -0.019 0.000 1.051 79 V CA 1.510 63.799 62.300 -0.019 0.000 1.036 79 V CB -0.403 31.399 31.823 -0.034 0.000 0.654 79 V HN 0.261 nan 8.190 nan 0.000 0.451 80 L N 0.888 122.097 121.223 -0.023 0.000 2.046 80 L HA -0.072 4.244 4.340 -0.041 0.000 0.208 80 L C 2.449 179.323 176.870 0.007 0.000 1.077 80 L CA 2.359 57.187 54.840 -0.019 0.000 0.747 80 L CB -0.988 41.054 42.059 -0.028 0.000 0.896 80 L HN 0.207 nan 8.230 nan 0.000 0.432 81 A N -0.507 122.320 122.820 0.012 0.000 1.865 81 A HA -0.266 4.030 4.320 -0.041 0.000 0.217 81 A C 2.184 179.785 177.584 0.027 0.000 1.191 81 A CA 2.120 54.175 52.037 0.029 0.000 0.623 81 A CB -0.757 18.256 19.000 0.022 0.000 0.826 81 A HN 0.634 nan 8.150 nan 0.000 0.444 82 E N -0.514 119.695 120.200 0.015 0.000 2.107 82 E HA -0.070 4.256 4.350 -0.041 0.000 0.191 82 E C 1.908 178.514 176.600 0.009 0.000 0.982 82 E CA 0.898 57.305 56.400 0.012 0.000 0.809 82 E CB -0.243 29.463 29.700 0.009 0.000 0.756 82 E HN 0.675 nan 8.360 nan 0.000 0.459 83 I N 1.178 121.750 120.570 0.004 0.000 2.208 83 I HA -0.254 3.891 4.170 -0.041 0.000 0.245 83 I C 1.938 178.055 176.117 -0.001 0.000 1.097 83 I CA 1.040 62.339 61.300 -0.002 0.000 1.363 83 I CB -0.074 37.918 38.000 -0.013 0.000 1.051 83 I HN -0.021 nan 8.210 nan 0.000 0.413 84 K N 0.489 120.895 120.400 0.011 0.000 2.487 84 K HA -0.009 4.287 4.320 -0.041 0.000 0.192 84 K C 1.531 178.122 176.600 -0.015 0.000 1.027 84 K CA 0.636 56.927 56.287 0.006 0.000 1.054 84 K CB 0.092 32.630 32.500 0.063 0.000 0.824 84 K HN 0.519 nan 8.250 nan 0.000 0.510 85 Q N -0.223 119.577 119.800 0.002 0.000 2.317 85 Q HA 0.065 4.380 4.340 -0.041 0.000 0.220 85 Q C 0.208 176.204 176.000 -0.007 0.000 0.873 85 Q CA -0.222 55.579 55.803 -0.003 0.000 0.936 85 Q CB 0.492 29.239 28.738 0.016 0.000 1.105 85 Q HN 0.112 nan 8.270 nan 0.000 0.520 86 N N 2.000 120.696 118.700 -0.006 0.000 2.405 86 N HA 0.043 4.759 4.740 -0.041 0.000 0.260 86 N C -2.124 173.380 175.510 -0.010 0.000 1.152 86 N CA -1.440 51.607 53.050 -0.005 0.000 0.948 86 N CB 1.360 39.847 38.487 -0.001 0.000 1.111 86 N HN -0.092 nan 8.380 nan 0.000 0.485 87 P HA -0.109 nan 4.420 nan 0.000 0.219 87 P C 0.615 177.909 177.300 -0.009 0.000 1.146 87 P CA 1.013 64.106 63.100 -0.012 0.000 0.808 87 P CB 0.387 32.082 31.700 -0.009 0.000 0.779 88 D N -1.112 119.285 120.400 -0.005 0.000 2.183 88 D HA -0.051 4.565 4.640 -0.041 0.000 0.205 88 D C 1.626 177.925 176.300 -0.001 0.000 0.962 88 D CA 0.944 54.943 54.000 -0.003 0.000 0.849 88 D CB -0.402 40.397 40.800 -0.003 0.000 0.978 88 D HN 0.070 nan 8.370 nan 0.000 0.488 89 L N -0.291 120.931 121.223 -0.002 0.000 2.463 89 L HA 0.163 4.479 4.340 -0.041 0.000 0.219 89 L C 2.322 179.188 176.870 -0.006 0.000 1.088 89 L CA -0.004 54.836 54.840 -0.000 0.000 0.849 89 L CB -0.303 41.758 42.059 0.003 0.000 1.012 89 L HN -0.022 nan 8.230 nan 0.000 0.468 90 K N 1.873 122.266 120.400 -0.011 0.000 2.108 90 K HA -0.309 3.987 4.320 -0.041 0.000 0.219 90 K C 2.244 178.836 176.600 -0.014 0.000 1.054 90 K CA 2.801 59.076 56.287 -0.021 0.000 0.945 90 K CB -0.158 32.323 32.500 -0.032 0.000 0.728 90 K HN 0.393 nan 8.250 nan 0.000 0.462 91 R N 0.595 121.092 120.500 -0.004 0.000 2.189 91 R HA 0.027 4.343 4.340 -0.041 0.000 0.218 91 R C 0.712 177.021 176.300 0.014 0.000 1.074 91 R CA 0.601 56.707 56.100 0.009 0.000 0.991 91 R CB -0.642 29.667 30.300 0.014 0.000 0.883 91 R HN 0.167 nan 8.270 nan 0.000 0.457 92 I N 3.981 124.551 120.570 0.001 0.000 2.664 92 I HA 0.041 4.187 4.170 -0.041 0.000 0.284 92 I C -1.985 174.108 176.117 -0.041 0.000 1.154 92 I CA -1.842 59.452 61.300 -0.010 0.000 1.402 92 I CB 0.245 38.236 38.000 -0.015 0.000 1.395 92 I HN -0.078 nan 8.210 nan 0.000 0.545 93 P HA 0.025 nan 4.420 nan 0.000 0.265 93 P C -0.778 176.364 177.300 -0.263 0.000 1.193 93 P CA 0.085 63.084 63.100 -0.169 0.000 0.765 93 P CB 0.580 32.128 31.700 -0.253 0.000 0.823 94 V N 5.082 124.841 119.914 -0.257 0.000 2.409 94 V HA 0.212 4.308 4.120 -0.041 0.000 0.291 94 V C -0.004 175.904 176.094 -0.311 0.000 1.020 94 V CA -0.574 61.579 62.300 -0.246 0.000 0.848 94 V CB 2.125 33.860 31.823 -0.147 0.000 0.990 94 V HN 0.184 nan 8.190 nan 0.000 0.430 95 V N 6.145 125.846 119.914 -0.356 0.000 2.294 95 V HA 0.287 4.383 4.120 -0.041 0.000 0.272 95 V C 0.214 176.155 176.094 -0.256 0.000 1.027 95 V CA -0.529 61.572 62.300 -0.331 0.000 0.823 95 V CB 1.622 33.203 31.823 -0.405 0.000 1.030 95 V HN 0.624 nan 8.190 nan 0.000 0.457 96 V N 6.654 126.410 119.914 -0.263 0.000 2.572 96 V HA 0.188 4.283 4.120 -0.041 0.000 0.291 96 V C -0.004 175.860 176.094 -0.383 0.000 1.039 96 V CA 0.082 62.177 62.300 -0.341 0.000 1.055 96 V CB 1.310 32.861 31.823 -0.455 0.000 0.969 96 V HN 0.610 nan 8.190 nan 0.000 0.482 97 L N 6.194 127.226 121.223 -0.319 0.000 2.492 97 L HA 0.592 4.908 4.340 -0.041 0.000 0.258 97 L C -0.353 176.379 176.870 -0.231 0.000 1.028 97 L CA 0.588 55.275 54.840 -0.255 0.000 0.900 97 L CB 1.534 43.495 42.059 -0.164 0.000 1.191 97 L HN 0.756 nan 8.230 nan 0.000 0.459 98 T N 0.542 114.932 114.554 -0.274 0.000 2.831 98 T HA 0.324 4.650 4.350 -0.041 0.000 0.287 98 T C 0.769 175.424 174.700 -0.076 0.000 1.070 98 T CA 0.376 62.376 62.100 -0.165 0.000 1.010 98 T CB 1.874 70.643 68.868 -0.165 0.000 1.264 98 T HN 0.460 nan 8.240 nan 0.000 0.532 99 T N 1.162 115.703 114.554 -0.022 0.000 2.770 99 T HA 0.097 4.423 4.350 -0.041 0.000 0.258 99 T C 1.139 175.907 174.700 0.113 0.000 1.039 99 T CA 1.410 63.525 62.100 0.025 0.000 1.143 99 T CB -0.631 68.247 68.868 0.017 0.000 0.866 99 T HN 0.789 nan 8.240 nan 0.000 0.428 100 S N 1.174 116.956 115.700 0.136 0.000 2.576 100 S HA 0.075 4.520 4.470 -0.041 0.000 0.272 100 S C 0.164 174.972 174.600 0.347 0.000 1.352 100 S CA 0.027 58.350 58.200 0.206 0.000 1.021 100 S CB 0.182 63.454 63.200 0.120 0.000 0.887 100 S HN 0.824 nan 8.310 nan 0.000 0.542 101 H N -1.100 118.038 119.070 0.114 0.000 2.750 101 H HA 0.436 4.965 4.556 -0.045 0.000 0.239 101 H C -0.631 174.694 175.328 -0.004 0.000 1.210 101 H CA -0.963 55.139 56.048 0.089 0.000 0.936 101 H CB -0.648 29.162 29.762 0.079 0.000 2.074 101 H HN 0.463 nan 8.280 nan 0.000 0.622 102 N N 2.290 120.885 118.700 -0.176 0.000 2.452 102 N HA -0.080 4.636 4.740 -0.041 0.000 0.266 102 N C 0.964 176.387 175.510 -0.145 0.000 1.209 102 N CA 0.348 53.282 53.050 -0.192 0.000 0.929 102 N CB 1.520 39.935 38.487 -0.119 0.000 1.063 102 N HN 0.661 nan 8.380 nan 0.000 0.472 103 E N 2.371 122.494 120.200 -0.127 0.000 2.233 103 E HA -0.260 4.066 4.350 -0.041 0.000 0.199 103 E C 0.184 176.730 176.600 -0.090 0.000 1.004 103 E CA 1.437 57.777 56.400 -0.100 0.000 0.819 103 E CB 0.277 29.935 29.700 -0.070 0.000 0.738 103 E HN 0.474 nan 8.360 nan 0.000 0.478 104 D N 0.459 120.813 120.400 -0.077 0.000 2.103 104 D HA -0.132 4.483 4.640 -0.041 0.000 0.199 104 D C 1.455 177.724 176.300 -0.052 0.000 0.978 104 D CA 1.280 55.248 54.000 -0.054 0.000 0.829 104 D CB -0.285 40.490 40.800 -0.042 0.000 0.981 104 D HN 0.262 nan 8.370 nan 0.000 0.464 105 D N 0.439 120.804 120.400 -0.058 0.000 2.144 105 D HA -0.090 4.526 4.640 -0.041 0.000 0.200 105 D C 2.320 178.556 176.300 -0.106 0.000 0.978 105 D CA 0.315 54.301 54.000 -0.023 0.000 0.833 105 D CB -0.172 40.659 40.800 0.052 0.000 0.961 105 D HN 0.003 nan 8.370 nan 0.000 0.470 106 V N 0.930 120.657 119.914 -0.311 0.000 2.233 106 V HA -0.236 3.859 4.120 -0.041 0.000 0.247 106 V C 2.411 178.452 176.094 -0.088 0.000 1.050 106 V CA 1.351 63.337 62.300 -0.523 0.000 1.010 106 V CB -0.443 31.106 31.823 -0.456 0.000 0.637 106 V HN 0.229 nan 8.190 nan 0.000 0.444 107 I N 0.255 120.812 120.570 -0.021 0.000 2.286 107 I HA -0.236 3.910 4.170 -0.041 0.000 0.248 107 I C 2.650 178.796 176.117 0.049 0.000 1.115 107 I CA 1.367 62.701 61.300 0.056 0.000 1.392 107 I CB -0.618 37.383 38.000 0.002 0.000 1.065 107 I HN 0.309 nan 8.210 nan 0.000 0.418 108 A N 0.340 123.163 122.820 0.005 0.000 1.858 108 A HA -0.205 4.090 4.320 -0.041 0.000 0.216 108 A C 2.499 180.083 177.584 0.001 0.000 1.190 108 A CA 2.235 54.274 52.037 0.002 0.000 0.617 108 A CB -0.820 18.180 19.000 -0.000 0.000 0.827 108 A HN 0.374 nan 8.150 nan 0.000 0.443 109 S N -1.449 114.247 115.700 -0.006 0.000 2.383 109 S HA -0.177 4.269 4.470 -0.041 0.000 0.229 109 S C 1.783 176.311 174.600 -0.121 0.000 1.030 109 S CA 1.642 59.815 58.200 -0.045 0.000 1.002 109 S CB -0.560 62.654 63.200 0.023 0.000 0.829 109 S HN 0.669 nan 8.310 nan 0.000 0.467 110 Y N 1.594 121.897 120.300 0.005 0.000 2.220 110 Y HA -0.020 4.521 4.550 -0.015 0.000 0.291 110 Y C 2.648 178.484 175.900 -0.106 0.000 1.129 110 Y CA 0.823 58.911 58.100 -0.021 0.000 1.161 110 Y CB -0.027 38.418 38.460 -0.025 0.000 0.997 110 Y HN 0.152 nan 8.280 nan 0.000 0.522 111 E N 0.215 120.432 120.200 0.028 0.000 2.204 111 E HA -0.144 4.181 4.350 -0.041 0.000 0.195 111 E C 1.712 178.170 176.600 -0.236 0.000 0.990 111 E CA 0.855 57.193 56.400 -0.103 0.000 0.821 111 E CB -0.192 29.479 29.700 -0.049 0.000 0.750 111 E HN 0.513 nan 8.360 nan 0.000 0.477 112 L N -0.111 121.039 121.223 -0.123 0.000 2.627 112 L HA 0.030 4.346 4.340 -0.041 0.000 0.233 112 L C -0.327 176.561 176.870 0.031 0.000 1.144 112 L CA 0.203 55.014 54.840 -0.049 0.000 0.892 112 L CB -0.546 41.516 42.059 0.006 0.000 1.039 112 L HN 0.260 nan 8.230 nan 0.000 0.442 113 H N -3.039 116.062 119.070 0.051 0.000 2.941 113 H HA -0.121 4.408 4.556 -0.044 0.000 0.279 113 H C 0.148 175.492 175.328 0.028 0.000 1.247 113 H CA 0.249 56.332 56.048 0.059 0.000 1.129 113 H CB -1.755 28.034 29.762 0.045 0.000 1.313 113 H HN 0.115 nan 8.280 nan 0.000 0.384 114 V N 0.586 120.520 119.914 0.033 0.000 2.811 114 V HA 0.003 4.099 4.120 -0.041 0.000 0.302 114 V C 1.202 177.308 176.094 0.021 0.000 1.063 114 V CA 0.471 62.741 62.300 -0.050 0.000 1.088 114 V CB 1.077 32.781 31.823 -0.198 0.000 0.982 114 V HN 0.495 nan 8.190 nan 0.000 0.485 115 N N 3.081 121.796 118.700 0.025 0.000 2.171 115 N HA 0.027 4.742 4.740 -0.041 0.000 0.184 115 N C 0.151 175.817 175.510 0.261 0.000 1.021 115 N CA 1.485 54.628 53.050 0.154 0.000 0.854 115 N CB -0.121 38.408 38.487 0.072 0.000 0.994 115 N HN 0.900 nan 8.380 nan 0.000 0.426 116 C N -3.573 115.806 119.300 0.131 0.000 3.285 116 C HA 0.583 5.018 4.460 -0.041 0.000 0.325 116 C C -1.341 173.676 174.990 0.045 0.000 1.304 116 C CA -1.798 57.358 59.018 0.231 0.000 1.319 116 C CB 0.066 28.026 27.740 0.367 0.000 1.640 116 C HN 0.316 nan 8.230 nan 0.000 0.477 117 Y N 1.438 121.722 120.300 -0.027 0.000 2.364 117 Y HA 0.807 5.330 4.550 -0.045 0.000 0.340 117 Y C -0.932 174.989 175.900 0.035 0.000 0.975 117 Y CA -0.861 57.187 58.100 -0.086 0.000 1.089 117 Y CB 1.045 39.405 38.460 -0.166 0.000 1.192 117 Y HN 0.828 nan 8.280 nan 0.000 0.454 118 L N 5.811 126.962 121.223 -0.121 0.000 2.385 118 L HA 0.492 4.808 4.340 -0.041 0.000 0.273 118 L C -0.641 176.179 176.870 -0.082 0.000 0.990 118 L CA -0.850 53.990 54.840 -0.001 0.000 0.821 118 L CB 2.288 44.330 42.059 -0.029 0.000 1.279 118 L HN 0.599 nan 8.230 nan 0.000 0.412 119 T N 2.154 116.761 114.554 0.088 0.000 2.744 119 T HA 0.238 4.564 4.350 -0.041 0.000 0.291 119 T C -0.005 174.694 174.700 -0.002 0.000 0.957 119 T CA -0.665 61.484 62.100 0.083 0.000 1.002 119 T CB 0.728 69.699 68.868 0.171 0.000 0.919 119 T HN 0.364 nan 8.240 nan 0.000 0.468 120 K N 2.996 123.374 120.400 -0.036 0.000 2.453 120 K HA 0.118 4.413 4.320 -0.041 0.000 0.280 120 K C 0.430 176.996 176.600 -0.057 0.000 1.045 120 K CA -0.079 56.174 56.287 -0.056 0.000 1.059 120 K CB 0.203 32.663 32.500 -0.066 0.000 0.901 120 K HN 0.540 nan 8.250 nan 0.000 0.475 121 S N 3.072 118.734 115.700 -0.063 0.000 2.560 121 S HA 0.069 4.515 4.470 -0.041 0.000 0.284 121 S C 1.105 175.663 174.600 -0.071 0.000 1.327 121 S CA -0.724 57.437 58.200 -0.065 0.000 1.055 121 S CB 0.990 64.157 63.200 -0.055 0.000 0.868 121 S HN 0.472 nan 8.310 nan 0.000 0.506 122 R N 1.398 121.860 120.500 -0.065 0.000 2.339 122 R HA 0.060 4.376 4.340 -0.041 0.000 0.199 122 R C 0.101 176.371 176.300 -0.050 0.000 1.018 122 R CA 0.255 56.323 56.100 -0.054 0.000 1.036 122 R CB -0.923 29.351 30.300 -0.045 0.000 0.899 122 R HN 0.611 nan 8.270 nan 0.000 0.473 123 N N 1.635 120.304 118.700 -0.051 0.000 2.609 123 N HA -0.001 4.715 4.740 -0.041 0.000 0.234 123 N C 1.274 176.748 175.510 -0.060 0.000 1.001 123 N CA -0.186 52.841 53.050 -0.039 0.000 0.926 123 N CB 0.360 38.836 38.487 -0.019 0.000 1.130 123 N HN -0.115 nan 8.380 nan 0.000 0.510 124 L N 3.305 124.480 121.223 -0.081 0.000 2.125 124 L HA -0.345 3.971 4.340 -0.041 0.000 0.234 124 L C 1.902 178.675 176.870 -0.162 0.000 1.110 124 L CA 2.162 56.905 54.840 -0.161 0.000 0.832 124 L CB -0.694 41.330 42.059 -0.059 0.000 0.922 124 L HN 0.743 nan 8.230 nan 0.000 0.449 125 K N -0.269 120.173 120.400 0.070 0.000 1.991 125 K HA -0.237 4.059 4.320 -0.041 0.000 0.212 125 K C 1.694 178.386 176.600 0.154 0.000 1.049 125 K CA 2.047 58.479 56.287 0.241 0.000 0.932 125 K CB -0.521 32.075 32.500 0.160 0.000 0.717 125 K HN 0.490 nan 8.250 nan 0.000 0.441 126 D N 1.133 121.565 120.400 0.054 0.000 2.311 126 D HA -0.166 4.450 4.640 -0.041 0.000 0.212 126 D C 1.888 178.191 176.300 0.004 0.000 0.972 126 D CA 0.675 54.693 54.000 0.031 0.000 0.887 126 D CB 0.060 40.862 40.800 0.004 0.000 0.915 126 D HN 0.305 nan 8.370 nan 0.000 0.497 127 L N -0.504 120.678 121.223 -0.067 0.000 2.209 127 L HA -0.089 4.227 4.340 -0.041 0.000 0.207 127 L C 2.021 178.838 176.870 -0.088 0.000 1.094 127 L CA 0.435 55.199 54.840 -0.126 0.000 0.790 127 L CB -0.058 41.855 42.059 -0.243 0.000 0.932 127 L HN -0.156 nan 8.230 nan 0.000 0.447 128 F N 0.671 120.620 119.950 -0.001 0.000 2.102 128 F HA -0.265 4.240 4.527 -0.036 0.000 0.298 128 F C 2.621 178.425 175.800 0.005 0.000 1.105 128 F CA 1.728 59.729 58.000 0.002 0.000 1.239 128 F CB -0.621 38.380 39.000 0.002 0.000 0.991 128 F HN -0.007 nan 8.300 nan 0.000 0.474 129 K N 0.182 120.709 120.400 0.212 0.000 2.032 129 K HA -0.266 4.030 4.320 -0.041 0.000 0.209 129 K C 2.264 178.915 176.600 0.085 0.000 1.048 129 K CA 1.804 58.162 56.287 0.118 0.000 0.927 129 K CB -0.354 32.196 32.500 0.084 0.000 0.712 129 K HN 0.237 nan 8.250 nan 0.000 0.441 130 M N 0.575 120.212 119.600 0.062 0.000 2.082 130 M HA -0.211 4.245 4.480 -0.041 0.000 0.258 130 M C 1.893 178.230 176.300 0.062 0.000 1.071 130 M CA 1.864 57.191 55.300 0.045 0.000 1.103 130 M CB -0.085 32.523 32.600 0.014 0.000 1.307 130 M HN 0.045 nan 8.290 nan 0.000 0.409 131 V N 0.700 120.649 119.914 0.058 0.000 2.469 131 V HA -0.287 3.809 4.120 -0.041 0.000 0.251 131 V C 2.464 178.611 176.094 0.089 0.000 1.064 131 V CA 1.679 64.019 62.300 0.067 0.000 1.066 131 V CB -1.041 30.820 31.823 0.063 0.000 0.667 131 V HN 0.565 nan 8.190 nan 0.000 0.461 132 Q N 0.242 120.100 119.800 0.098 0.000 2.124 132 Q HA -0.145 4.171 4.340 -0.041 0.000 0.202 132 Q C 2.443 178.496 176.000 0.088 0.000 0.977 132 Q CA 1.896 57.749 55.803 0.084 0.000 0.850 132 Q CB -0.685 28.099 28.738 0.077 0.000 0.901 132 Q HN 0.705 nan 8.270 nan 0.000 0.429 133 G N 0.997 109.853 108.800 0.094 0.000 2.418 133 G HA2 -0.198 3.738 3.960 -0.041 0.000 0.217 133 G HA3 -0.198 3.738 3.960 -0.041 0.000 0.217 133 G C 1.581 176.596 174.900 0.192 0.000 1.158 133 G CA 0.554 45.718 45.100 0.107 0.000 0.771 133 G HN 0.276 nan 8.290 nan 0.000 0.545 134 I N 0.398 121.102 120.570 0.222 0.000 2.127 134 I HA -0.191 3.955 4.170 -0.041 0.000 0.241 134 I C 2.758 179.075 176.117 0.334 0.000 1.075 134 I CA 1.500 63.024 61.300 0.372 0.000 1.334 134 I CB -0.245 37.889 38.000 0.224 0.000 1.040 134 I HN 0.184 nan 8.210 nan 0.000 0.405 135 E N 0.927 121.232 120.200 0.175 0.000 2.038 135 E HA -0.262 4.063 4.350 -0.041 0.000 0.195 135 E C 2.248 178.912 176.600 0.106 0.000 1.000 135 E CA 2.075 58.536 56.400 0.102 0.000 0.803 135 E CB -0.185 29.532 29.700 0.029 0.000 0.750 135 E HN 0.349 nan 8.360 nan 0.000 0.448 136 S N -0.499 115.265 115.700 0.106 0.000 2.354 136 S HA -0.188 4.258 4.470 -0.041 0.000 0.219 136 S C 1.966 176.628 174.600 0.104 0.000 1.035 136 S CA 1.555 59.809 58.200 0.089 0.000 1.037 136 S CB -0.689 62.565 63.200 0.089 0.000 0.956 136 S HN 0.374 nan 8.310 nan 0.000 0.428 137 F N 0.527 120.450 119.950 -0.045 0.000 2.051 137 F HA -0.016 4.484 4.527 -0.044 0.000 0.296 137 F C 1.852 177.497 175.800 -0.258 0.000 1.122 137 F CA 1.765 59.647 58.000 -0.197 0.000 1.201 137 F CB -0.866 37.944 39.000 -0.315 0.000 0.978 137 F HN 0.350 nan 8.300 nan 0.000 0.472 138 W N 0.008 121.323 121.300 0.024 0.000 2.467 138 W HA 0.007 4.653 4.660 -0.023 0.000 0.275 138 W C 1.981 178.445 176.519 -0.091 0.000 1.239 138 W CA 0.734 58.029 57.345 -0.084 0.000 1.266 138 W CB -0.399 29.077 29.460 0.026 0.000 1.112 138 W HN -0.022 nan 8.180 nan 0.000 0.576 139 L N -0.674 120.627 121.223 0.130 0.000 2.590 139 L HA 0.131 4.447 4.340 -0.041 0.000 0.227 139 L C 2.198 179.069 176.870 0.002 0.000 1.099 139 L CA 0.504 55.383 54.840 0.064 0.000 0.872 139 L CB -0.054 42.035 42.059 0.051 0.000 1.088 139 L HN -0.078 nan 8.230 nan 0.000 0.479 140 E N -0.651 119.527 120.200 -0.036 0.000 2.444 140 E HA 0.040 4.365 4.350 -0.041 0.000 0.203 140 E C 1.774 178.314 176.600 -0.099 0.000 0.847 140 E CA 0.807 57.178 56.400 -0.048 0.000 1.142 140 E CB 0.612 30.298 29.700 -0.023 0.000 1.125 140 E HN 0.142 nan 8.360 nan 0.000 0.521 141 T N 1.016 115.465 114.554 -0.175 0.000 2.852 141 T HA 0.076 4.401 4.350 -0.041 0.000 0.256 141 T C 1.083 175.566 174.700 -0.362 0.000 1.038 141 T CA 0.294 62.247 62.100 -0.246 0.000 1.141 141 T CB 0.181 68.898 68.868 -0.252 0.000 0.869 141 T HN -0.127 nan 8.240 nan 0.000 0.439 142 V N 2.554 122.131 119.914 -0.561 0.000 2.843 142 V HA 0.105 4.201 4.120 -0.041 0.000 0.305 142 V C 0.582 176.542 176.094 -0.223 0.000 1.065 142 V CA 0.249 62.240 62.300 -0.515 0.000 1.116 142 V CB 1.056 32.473 31.823 -0.676 0.000 0.968 142 V HN 0.295 nan 8.190 nan 0.000 0.487 143 T N 6.786 121.246 114.554 -0.157 0.000 2.811 143 T HA 0.429 4.754 4.350 -0.041 0.000 0.309 143 T C -0.040 174.647 174.700 -0.020 0.000 1.005 143 T CA -0.125 61.933 62.100 -0.069 0.000 0.955 143 T CB -0.209 68.627 68.868 -0.053 0.000 0.970 143 T HN 0.322 nan 8.240 nan 0.000 0.496 144 L N 5.804 127.033 121.223 0.010 0.000 2.418 144 L HA 0.445 4.761 4.340 -0.041 0.000 0.265 144 L C -1.287 175.607 176.870 0.040 0.000 1.143 144 L CA -1.808 53.065 54.840 0.054 0.000 0.809 144 L CB 0.270 42.370 42.059 0.070 0.000 1.124 144 L HN 0.397 nan 8.230 nan 0.000 0.456 145 P HA 0.341 nan 4.420 nan 0.000 0.286 145 P C -0.796 176.521 177.300 0.028 0.000 1.261 145 P CA -0.503 62.617 63.100 0.034 0.000 0.821 145 P CB 1.572 33.294 31.700 0.038 0.000 1.013 146 A N 0.000 122.833 122.820 0.021 0.000 2.254 146 A HA 0.000 4.296 4.320 -0.041 0.000 0.244 146 A CA 0.000 52.048 52.037 0.018 0.000 0.836 146 A CB 0.000 19.008 19.000 0.013 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486