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 1y5k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVAP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 H N 1.657 120.705 119.070 -0.037 0.000 3.109 2 H HA 0.387 4.942 4.556 -0.002 0.000 0.266 2 H C -1.323 173.979 175.328 -0.043 0.000 1.334 2 H CA -0.035 55.992 56.048 -0.036 0.000 1.456 2 H CB 0.586 30.332 29.762 -0.027 0.000 1.587 2 H HN 0.311 nan 8.280 nan 0.000 0.500 3 L N 4.844 125.963 121.223 -0.175 0.000 2.296 3 L HA 0.125 4.464 4.340 -0.002 0.000 0.286 3 L C 0.793 177.535 176.870 -0.213 0.000 1.023 3 L CA -0.379 54.372 54.840 -0.147 0.000 0.812 3 L CB 1.643 43.622 42.059 -0.133 0.000 1.223 3 L HN 0.599 nan 8.230 nan 0.000 0.421 4 T N 1.232 115.701 114.554 -0.141 0.000 2.868 4 T HA 0.321 4.670 4.350 -0.002 0.000 0.292 4 T C -1.911 172.728 174.700 -0.102 0.000 1.028 4 T CA -1.437 60.589 62.100 -0.123 0.000 1.059 4 T CB 0.952 69.791 68.868 -0.049 0.000 0.991 4 T HN 0.430 nan 8.240 nan 0.000 0.531 5 P HA -0.016 nan 4.420 nan 0.000 0.218 5 P C 1.489 178.753 177.300 -0.060 0.000 1.149 5 P CA 0.658 63.714 63.100 -0.074 0.000 0.817 5 P CB 0.117 31.781 31.700 -0.061 0.000 0.785 6 E N -0.126 120.044 120.200 -0.049 0.000 2.152 6 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 6 E C 1.894 178.465 176.600 -0.048 0.000 0.983 6 E CA 0.985 57.361 56.400 -0.040 0.000 0.818 6 E CB -0.338 29.344 29.700 -0.029 0.000 0.758 6 E HN 0.434 nan 8.360 nan 0.000 0.467 7 E N 0.507 120.671 120.200 -0.060 0.000 2.107 7 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 7 E C 2.041 178.579 176.600 -0.103 0.000 0.982 7 E CA 0.865 57.220 56.400 -0.075 0.000 0.809 7 E CB 0.058 29.714 29.700 -0.073 0.000 0.756 7 E HN 0.041 nan 8.360 nan 0.000 0.459 8 K N 0.551 120.889 120.400 -0.103 0.000 2.097 8 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 8 K C 2.252 178.799 176.600 -0.089 0.000 1.050 8 K CA 1.478 57.695 56.287 -0.117 0.000 0.938 8 K CB -0.091 32.342 32.500 -0.113 0.000 0.718 8 K HN -0.023 nan 8.250 nan 0.000 0.442 9 S N -0.180 115.481 115.700 -0.064 0.000 2.387 9 S HA -0.042 4.427 4.470 -0.002 0.000 0.226 9 S C 2.025 176.612 174.600 -0.023 0.000 1.026 9 S CA 0.960 59.137 58.200 -0.039 0.000 0.972 9 S CB -0.267 62.914 63.200 -0.032 0.000 0.814 9 S HN 0.443 nan 8.310 nan 0.000 0.477 10 A N 0.938 123.741 122.820 -0.030 0.000 1.898 10 A HA 0.082 4.401 4.320 -0.002 0.000 0.216 10 A C 2.368 179.967 177.584 0.025 0.000 1.181 10 A CA 1.571 53.606 52.037 -0.003 0.000 0.620 10 A CB -1.054 17.938 19.000 -0.013 0.000 0.819 10 A HN 0.452 nan 8.150 nan 0.000 0.442 11 V N -0.554 119.317 119.914 -0.072 0.000 2.295 11 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 11 V C 2.767 178.887 176.094 0.043 0.000 1.049 11 V CA 2.535 64.728 62.300 -0.180 0.000 1.024 11 V CB -1.011 30.541 31.823 -0.451 0.000 0.648 11 V HN 0.591 nan 8.190 nan 0.000 0.447 12 T N -0.222 114.338 114.554 0.011 0.000 2.777 12 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 12 T C 1.962 176.748 174.700 0.142 0.000 1.040 12 T CA 1.379 63.529 62.100 0.083 0.000 1.141 12 T CB -0.335 68.540 68.868 0.011 0.000 0.868 12 T HN 0.573 nan 8.240 nan 0.000 0.444 13 A N 1.789 124.662 122.820 0.088 0.000 1.836 13 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 13 A C 2.182 179.823 177.584 0.096 0.000 1.214 13 A CA 1.824 53.902 52.037 0.069 0.000 0.636 13 A CB -1.303 17.717 19.000 0.032 0.000 0.847 13 A HN 0.405 nan 8.150 nan 0.000 0.451 14 L N -1.060 120.222 121.223 0.098 0.000 2.054 14 L HA -0.248 4.091 4.340 -0.002 0.000 0.220 14 L C 2.372 179.324 176.870 0.138 0.000 1.081 14 L CA 2.469 57.324 54.840 0.025 0.000 0.780 14 L CB -0.653 41.483 42.059 0.128 0.000 0.893 14 L HN 0.706 nan 8.230 nan 0.000 0.438 15 W N 0.060 121.449 121.300 0.148 0.000 2.364 15 W HA -0.160 4.498 4.660 -0.002 0.000 0.281 15 W C 1.953 178.549 176.519 0.127 0.000 1.219 15 W CA 1.271 58.727 57.345 0.185 0.000 1.220 15 W CB -0.383 29.209 29.460 0.219 0.000 1.127 15 W HN 0.412 nan 8.180 nan 0.000 0.556 16 G N 0.531 109.421 108.800 0.151 0.000 2.498 16 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.219 16 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.219 16 G C 1.396 176.294 174.900 -0.003 0.000 1.119 16 G CA 0.523 45.658 45.100 0.058 0.000 0.766 16 G HN 0.261 nan 8.290 nan 0.000 0.552 17 K N -0.137 120.267 120.400 0.006 0.000 2.404 17 K HA 0.246 4.565 4.320 -0.002 0.000 0.194 17 K C -0.024 176.620 176.600 0.073 0.000 1.023 17 K CA -0.308 56.019 56.287 0.068 0.000 1.094 17 K CB 1.037 33.620 32.500 0.139 0.000 0.841 17 K HN 0.115 nan 8.250 nan 0.000 0.523 18 V N 2.536 122.377 119.914 -0.122 0.000 2.546 18 V HA 0.056 4.175 4.120 -0.002 0.000 0.284 18 V C -0.052 175.872 176.094 -0.283 0.000 1.050 18 V CA -0.916 61.210 62.300 -0.289 0.000 0.981 18 V CB 1.155 32.454 31.823 -0.873 0.000 0.990 18 V HN 0.225 nan 8.190 nan 0.000 0.474 19 N N 3.919 122.483 118.700 -0.227 0.000 2.527 19 N HA 0.141 4.880 4.740 -0.002 0.000 0.236 19 N C 0.659 176.063 175.510 -0.176 0.000 0.999 19 N CA -0.177 52.780 53.050 -0.155 0.000 0.935 19 N CB 1.632 40.063 38.487 -0.094 0.000 1.132 19 N HN 0.484 nan 8.380 nan 0.000 0.511 20 V N 1.340 121.169 119.914 -0.142 0.000 2.427 20 V HA -0.109 4.010 4.120 -0.002 0.000 0.248 20 V C 1.164 177.232 176.094 -0.042 0.000 1.051 20 V CA 1.653 63.901 62.300 -0.086 0.000 1.048 20 V CB -0.449 31.399 31.823 0.042 0.000 0.666 20 V HN 0.380 nan 8.190 nan 0.000 0.456 21 D N 0.926 121.308 120.400 -0.030 0.000 2.104 21 D HA -0.204 4.435 4.640 -0.002 0.000 0.194 21 D C 2.183 178.463 176.300 -0.034 0.000 0.994 21 D CA 2.142 56.132 54.000 -0.017 0.000 0.830 21 D CB -0.277 40.517 40.800 -0.010 0.000 0.959 21 D HN 0.866 nan 8.370 nan 0.000 0.452 22 E N 0.580 120.749 120.200 -0.051 0.000 2.046 22 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 22 E C 1.976 178.528 176.600 -0.080 0.000 0.982 22 E CA 0.934 57.307 56.400 -0.044 0.000 0.800 22 E CB -0.127 29.561 29.700 -0.021 0.000 0.756 22 E HN 0.055 nan 8.360 nan 0.000 0.449 23 V N 1.360 121.170 119.914 -0.173 0.000 2.490 23 V HA -0.159 3.960 4.120 -0.002 0.000 0.250 23 V C 2.461 178.475 176.094 -0.133 0.000 1.061 23 V CA 1.858 64.006 62.300 -0.253 0.000 1.064 23 V CB -0.788 30.804 31.823 -0.386 0.000 0.670 23 V HN 0.557 nan 8.190 nan 0.000 0.461 24 G N 0.085 108.838 108.800 -0.079 0.000 2.404 24 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.215 24 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.215 24 G C 1.653 176.528 174.900 -0.042 0.000 1.174 24 G CA 0.869 45.942 45.100 -0.045 0.000 0.780 24 G HN 0.559 nan 8.290 nan 0.000 0.537 25 G N 0.407 109.187 108.800 -0.033 0.000 2.446 25 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 25 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 25 G C 1.626 176.507 174.900 -0.030 0.000 1.168 25 G CA 1.097 46.183 45.100 -0.024 0.000 0.771 25 G HN 0.419 nan 8.290 nan 0.000 0.551 26 E N 0.421 120.602 120.200 -0.032 0.000 2.110 26 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 26 E C 2.880 179.452 176.600 -0.046 0.000 0.988 26 E CA 0.986 57.370 56.400 -0.026 0.000 0.804 26 E CB -0.122 29.584 29.700 0.012 0.000 0.745 26 E HN 0.402 nan 8.360 nan 0.000 0.458 27 A N 0.779 123.563 122.820 -0.059 0.000 1.903 27 A HA -0.079 4.240 4.320 -0.002 0.000 0.213 27 A C 2.116 179.672 177.584 -0.048 0.000 1.185 27 A CA 0.520 52.520 52.037 -0.061 0.000 0.628 27 A CB -0.413 18.539 19.000 -0.081 0.000 0.830 27 A HN 0.217 nan 8.150 nan 0.000 0.446 28 L N 0.292 121.487 121.223 -0.047 0.000 2.083 28 L HA -0.006 4.333 4.340 -0.002 0.000 0.209 28 L C 2.328 179.158 176.870 -0.066 0.000 1.083 28 L CA 2.205 57.016 54.840 -0.049 0.000 0.752 28 L CB -0.905 41.125 42.059 -0.047 0.000 0.899 28 L HN 0.304 nan 8.230 nan 0.000 0.433 29 G N -0.941 107.825 108.800 -0.057 0.000 2.414 29 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.215 29 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.215 29 G C 1.743 176.605 174.900 -0.063 0.000 1.188 29 G CA 0.621 45.687 45.100 -0.057 0.000 0.783 29 G HN 0.354 nan 8.290 nan 0.000 0.537 30 R N -0.456 120.006 120.500 -0.064 0.000 2.159 30 R HA -0.008 4.331 4.340 -0.002 0.000 0.237 30 R C 2.469 178.726 176.300 -0.071 0.000 1.131 30 R CA 0.973 57.025 56.100 -0.080 0.000 0.982 30 R CB -0.338 29.912 30.300 -0.084 0.000 0.868 30 R HN 0.412 nan 8.270 nan 0.000 0.453 31 L N 0.550 121.755 121.223 -0.032 0.000 2.156 31 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 31 L C 1.787 178.643 176.870 -0.022 0.000 1.095 31 L CA 1.429 56.285 54.840 0.027 0.000 0.770 31 L CB -0.008 42.076 42.059 0.042 0.000 0.914 31 L HN 0.109 nan 8.230 nan 0.000 0.439 32 L N -1.710 119.481 121.223 -0.054 0.000 2.217 32 L HA -0.094 4.245 4.340 -0.002 0.000 0.211 32 L C 2.219 179.039 176.870 -0.084 0.000 1.107 32 L CA 0.483 55.288 54.840 -0.059 0.000 0.783 32 L CB -0.386 41.633 42.059 -0.066 0.000 0.919 32 L HN 0.149 nan 8.230 nan 0.000 0.442 33 V N -1.049 118.803 119.914 -0.103 0.000 2.300 33 V HA -0.141 3.978 4.120 -0.002 0.000 0.241 33 V C 2.360 178.339 176.094 -0.192 0.000 1.034 33 V CA 0.982 63.212 62.300 -0.117 0.000 1.021 33 V CB 0.037 31.798 31.823 -0.104 0.000 0.662 33 V HN 0.107 nan 8.190 nan 0.000 0.458 34 V N -1.015 118.730 119.914 -0.280 0.000 2.469 34 V HA -0.201 3.918 4.120 -0.002 0.000 0.251 34 V C 0.854 176.490 176.094 -0.764 0.000 1.064 34 V CA 1.692 63.676 62.300 -0.526 0.000 1.066 34 V CB -0.738 30.679 31.823 -0.676 0.000 0.667 34 V HN 0.672 nan 8.190 nan 0.000 0.461 35 Y N -1.503 118.559 120.300 -0.396 0.000 2.511 35 Y HA 0.386 4.934 4.550 -0.002 0.000 0.356 35 Y C -1.929 173.466 175.900 -0.841 0.000 1.002 35 Y CA -2.610 54.941 58.100 -0.916 0.000 1.127 35 Y CB 0.417 38.256 38.460 -1.035 0.000 1.137 35 Y HN 0.177 nan 8.280 nan 0.000 0.652 36 P HA -0.199 nan 4.420 nan 0.000 0.222 36 P C 1.167 178.494 177.300 0.045 0.000 1.142 36 P CA 1.695 64.753 63.100 -0.071 0.000 0.788 36 P CB -0.110 31.613 31.700 0.039 0.000 0.767 37 W N -0.191 121.164 121.300 0.092 0.000 2.425 37 W HA -0.069 4.590 4.660 -0.002 0.000 0.277 37 W C 1.526 178.086 176.519 0.068 0.000 1.231 37 W CA 1.296 58.672 57.345 0.051 0.000 1.248 37 W CB -2.499 26.984 29.460 0.038 0.000 1.117 37 W HN -0.075 nan 8.180 nan 0.000 0.568 38 T N -1.248 113.281 114.554 -0.043 0.000 3.139 38 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 38 T C 1.385 176.250 174.700 0.276 0.000 1.164 38 T CA 1.375 63.577 62.100 0.170 0.000 1.075 38 T CB -0.500 68.433 68.868 0.108 0.000 0.904 38 T HN 0.484 nan 8.240 nan 0.000 0.540 39 Q N 0.929 120.827 119.800 0.162 0.000 2.436 39 Q HA -0.006 4.333 4.340 -0.002 0.000 0.209 39 Q C 2.492 178.541 176.000 0.082 0.000 0.965 39 Q CA 0.659 56.578 55.803 0.193 0.000 0.910 39 Q CB -0.220 28.582 28.738 0.107 0.000 0.980 39 Q HN 0.771 nan 8.270 nan 0.000 0.491 40 R N -0.138 120.307 120.500 -0.093 0.000 2.211 40 R HA -0.147 4.192 4.340 -0.002 0.000 0.240 40 R C 0.888 176.914 176.300 -0.457 0.000 1.144 40 R CA 1.413 57.322 56.100 -0.319 0.000 0.992 40 R CB -0.423 29.575 30.300 -0.503 0.000 0.869 40 R HN 0.168 nan 8.270 nan 0.000 0.462 41 F N -0.419 119.385 119.950 -0.243 0.000 2.789 41 F HA 0.235 4.763 4.527 0.001 0.000 0.300 41 F C 0.463 175.700 175.800 -0.939 0.000 1.132 41 F CA 0.038 57.679 58.000 -0.598 0.000 1.404 41 F CB 0.340 38.843 39.000 -0.828 0.000 1.114 41 F HN -0.112 nan 8.300 nan 0.000 0.584 42 F N -0.300 119.559 119.950 -0.153 0.000 2.835 42 F HA 0.181 4.707 4.527 -0.003 0.000 0.342 42 F C 1.667 177.317 175.800 -0.249 0.000 1.202 42 F CA -0.887 56.831 58.000 -0.470 0.000 1.240 42 F CB -0.613 37.988 39.000 -0.665 0.000 1.005 42 F HN 0.020 nan 8.300 nan 0.000 0.507 43 E N -0.309 119.881 120.200 -0.017 0.000 2.204 43 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 43 E C 1.737 178.396 176.600 0.099 0.000 0.990 43 E CA 1.573 57.997 56.400 0.040 0.000 0.821 43 E CB -0.278 29.425 29.700 0.005 0.000 0.750 43 E HN 0.356 nan 8.360 nan 0.000 0.477 44 S N -0.228 115.551 115.700 0.131 0.000 2.561 44 S HA 0.003 4.472 4.470 -0.002 0.000 0.225 44 S C 1.166 175.981 174.600 0.358 0.000 0.977 44 S CA -0.133 58.190 58.200 0.205 0.000 0.926 44 S CB -0.307 63.006 63.200 0.188 0.000 0.769 44 S HN 0.167 nan 8.310 nan 0.000 0.533 45 F N 2.770 122.779 119.950 0.098 0.000 2.811 45 F HA 0.395 4.921 4.527 -0.001 0.000 0.301 45 F C 1.934 177.764 175.800 0.050 0.000 1.151 45 F CA -0.493 57.555 58.000 0.080 0.000 1.412 45 F CB -0.713 38.348 39.000 0.102 0.000 1.113 45 F HN 0.481 nan 8.300 nan 0.000 0.579 46 G N 0.131 109.057 108.800 0.210 0.000 2.545 46 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.240 46 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.240 46 G C -0.676 174.287 174.900 0.103 0.000 1.172 46 G CA -0.204 44.968 45.100 0.120 0.000 0.949 46 G HN 0.205 nan 8.290 nan 0.000 0.574 47 D N 1.342 121.787 120.400 0.076 0.000 2.325 47 D HA 0.534 5.173 4.640 -0.002 0.000 0.251 47 D C 0.997 177.333 176.300 0.060 0.000 1.196 47 D CA -0.087 53.947 54.000 0.057 0.000 0.866 47 D CB 0.353 41.175 40.800 0.037 0.000 1.101 47 D HN 0.437 nan 8.370 nan 0.000 0.476 48 L N 3.090 124.347 121.223 0.057 0.000 3.289 48 L HA 0.104 4.443 4.340 -0.002 0.000 0.291 48 L C 1.517 178.404 176.870 0.029 0.000 1.279 48 L CA -0.141 54.728 54.840 0.048 0.000 1.025 48 L CB 0.322 42.419 42.059 0.063 0.000 1.413 48 L HN 0.353 nan 8.230 nan 0.000 0.593 49 S N -1.834 113.881 115.700 0.024 0.000 2.528 49 S HA 0.065 4.534 4.470 -0.002 0.000 0.219 49 S C 0.853 175.457 174.600 0.007 0.000 0.985 49 S CA 0.332 58.542 58.200 0.017 0.000 0.914 49 S CB -0.172 63.038 63.200 0.017 0.000 0.776 49 S HN 0.422 nan 8.310 nan 0.000 0.526 50 T N -2.824 111.732 114.554 0.002 0.000 2.883 50 T HA 0.576 4.925 4.350 -0.002 0.000 0.301 50 T C -2.791 171.901 174.700 -0.013 0.000 1.158 50 T CA -1.670 60.427 62.100 -0.006 0.000 1.007 50 T CB 1.464 70.328 68.868 -0.005 0.000 1.186 50 T HN -0.258 nan 8.240 nan 0.000 0.499 51 P HA -0.094 nan 4.420 nan 0.000 0.215 51 P C 1.069 178.354 177.300 -0.025 0.000 1.157 51 P CA 1.166 64.248 63.100 -0.031 0.000 0.874 51 P CB 0.009 31.685 31.700 -0.040 0.000 0.790 52 D N -0.634 119.754 120.400 -0.020 0.000 2.144 52 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 52 D C 1.939 178.233 176.300 -0.010 0.000 0.984 52 D CA 1.489 55.479 54.000 -0.016 0.000 0.834 52 D CB -0.572 40.220 40.800 -0.014 0.000 0.955 52 D HN 0.115 nan 8.370 nan 0.000 0.465 53 A N 0.753 123.570 122.820 -0.005 0.000 1.972 53 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 53 A C 2.522 180.110 177.584 0.007 0.000 1.169 53 A CA 0.953 52.992 52.037 0.003 0.000 0.635 53 A CB -0.456 18.550 19.000 0.009 0.000 0.810 53 A HN 0.136 nan 8.150 nan 0.000 0.446 54 V N -0.430 119.484 119.914 0.000 0.000 2.302 54 V HA -0.185 3.934 4.120 -0.002 0.000 0.243 54 V C 2.571 178.660 176.094 -0.008 0.000 1.036 54 V CA 1.737 64.037 62.300 0.000 0.000 1.020 54 V CB -0.571 31.243 31.823 -0.016 0.000 0.657 54 V HN 0.457 nan 8.190 nan 0.000 0.453 55 M N 0.695 120.284 119.600 -0.018 0.000 2.202 55 M HA -0.070 4.409 4.480 -0.002 0.000 0.262 55 M C 2.005 178.295 176.300 -0.016 0.000 1.063 55 M CA 1.926 57.213 55.300 -0.022 0.000 1.097 55 M CB -1.624 30.960 32.600 -0.027 0.000 1.382 55 M HN 0.436 nan 8.290 nan 0.000 0.413 56 G N -0.658 108.135 108.800 -0.013 0.000 3.020 56 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.217 56 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.217 56 G C 0.595 175.488 174.900 -0.012 0.000 1.144 56 G CA -0.309 44.784 45.100 -0.012 0.000 0.760 56 G HN 0.402 nan 8.290 nan 0.000 0.548 57 N N 1.688 120.384 118.700 -0.006 0.000 2.411 57 N HA 0.040 4.779 4.740 -0.002 0.000 0.265 57 N C -1.190 174.299 175.510 -0.034 0.000 1.266 57 N CA -1.155 51.890 53.050 -0.008 0.000 0.889 57 N CB 1.983 40.482 38.487 0.020 0.000 1.069 57 N HN -0.033 nan 8.380 nan 0.000 0.476 58 P HA -0.105 nan 4.420 nan 0.000 0.218 58 P C 0.802 178.031 177.300 -0.118 0.000 1.149 58 P CA 1.394 64.456 63.100 -0.064 0.000 0.817 58 P CB 0.346 32.012 31.700 -0.057 0.000 0.785 59 K N -0.411 119.864 120.400 -0.208 0.000 2.097 59 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 59 K C 2.022 178.387 176.600 -0.392 0.000 1.050 59 K CA 1.027 57.039 56.287 -0.459 0.000 0.938 59 K CB -0.637 31.386 32.500 -0.794 0.000 0.718 59 K HN 0.013 nan 8.250 nan 0.000 0.442 60 V N 1.848 121.681 119.914 -0.134 0.000 2.358 60 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 60 V C 2.031 178.143 176.094 0.029 0.000 1.047 60 V CA 1.645 63.977 62.300 0.053 0.000 1.035 60 V CB -0.327 31.530 31.823 0.056 0.000 0.658 60 V HN 0.279 nan 8.190 nan 0.000 0.452 61 K N 0.286 120.679 120.400 -0.012 0.000 2.057 61 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 61 K C 2.276 178.881 176.600 0.008 0.000 1.049 61 K CA 1.490 57.773 56.287 -0.006 0.000 0.931 61 K CB -0.368 32.123 32.500 -0.016 0.000 0.714 61 K HN 0.474 nan 8.250 nan 0.000 0.440 62 A N 0.696 123.514 122.820 -0.003 0.000 1.929 62 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 62 A C 1.887 179.532 177.584 0.102 0.000 1.176 62 A CA 1.469 53.520 52.037 0.024 0.000 0.628 62 A CB -0.625 18.369 19.000 -0.009 0.000 0.816 62 A HN 0.289 nan 8.150 nan 0.000 0.444 63 H N -0.106 118.976 119.070 0.020 0.000 2.423 63 H HA -0.004 4.551 4.556 -0.002 0.000 0.297 63 H C 2.153 177.546 175.328 0.108 0.000 1.075 63 H CA 1.355 57.479 56.048 0.126 0.000 1.342 63 H CB -0.471 29.469 29.762 0.296 0.000 1.395 63 H HN 0.359 nan 8.280 nan 0.000 0.530 64 G N 0.257 109.085 108.800 0.047 0.000 2.402 64 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.216 64 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.216 64 G C 1.705 176.592 174.900 -0.021 0.000 1.162 64 G CA 0.744 45.829 45.100 -0.024 0.000 0.777 64 G HN 0.467 nan 8.290 nan 0.000 0.539 65 K N 0.626 121.031 120.400 0.008 0.000 2.097 65 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 65 K C 2.342 178.966 176.600 0.041 0.000 1.049 65 K CA 1.564 57.866 56.287 0.025 0.000 0.933 65 K CB -0.211 32.305 32.500 0.028 0.000 0.717 65 K HN 0.289 nan 8.250 nan 0.000 0.442 66 K N 0.476 120.893 120.400 0.028 0.000 2.001 66 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 66 K C 2.006 178.621 176.600 0.026 0.000 1.048 66 K CA 1.339 57.653 56.287 0.044 0.000 0.932 66 K CB -0.034 32.512 32.500 0.076 0.000 0.715 66 K HN 0.024 nan 8.250 nan 0.000 0.437 67 V N 1.963 121.832 119.914 -0.075 0.000 2.332 67 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 67 V C 2.341 178.482 176.094 0.078 0.000 1.055 67 V CA 1.577 63.854 62.300 -0.037 0.000 1.038 67 V CB -0.284 31.467 31.823 -0.120 0.000 0.651 67 V HN 0.410 nan 8.190 nan 0.000 0.450 68 L N -0.204 121.068 121.223 0.082 0.000 2.240 68 L HA -0.012 4.327 4.340 -0.002 0.000 0.211 68 L C 2.443 179.481 176.870 0.280 0.000 1.106 68 L CA 1.440 56.389 54.840 0.181 0.000 0.793 68 L CB -0.939 41.205 42.059 0.141 0.000 0.927 68 L HN 0.491 nan 8.230 nan 0.000 0.446 69 G N -0.454 108.464 108.800 0.196 0.000 2.421 69 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.216 69 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.216 69 G C 1.702 176.730 174.900 0.214 0.000 1.171 69 G CA 0.745 45.962 45.100 0.196 0.000 0.775 69 G HN 0.474 nan 8.290 nan 0.000 0.543 70 A N 0.163 123.110 122.820 0.211 0.000 1.972 70 A HA 0.070 4.389 4.320 -0.002 0.000 0.219 70 A C 2.152 179.941 177.584 0.343 0.000 1.169 70 A CA 1.463 53.647 52.037 0.245 0.000 0.635 70 A CB -0.514 18.655 19.000 0.282 0.000 0.810 70 A HN 0.399 nan 8.150 nan 0.000 0.446 71 F N 0.577 120.641 119.950 0.190 0.000 2.102 71 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 71 F C 2.696 178.528 175.800 0.054 0.000 1.105 71 F CA 1.844 59.933 58.000 0.147 0.000 1.239 71 F CB -0.285 38.755 39.000 0.067 0.000 0.991 71 F HN 0.210 nan 8.300 nan 0.000 0.474 72 S N 0.272 116.140 115.700 0.279 0.000 2.359 72 S HA -0.264 4.205 4.470 -0.002 0.000 0.223 72 S C 1.582 176.189 174.600 0.012 0.000 1.039 72 S CA 1.910 60.212 58.200 0.169 0.000 1.042 72 S CB -0.559 62.887 63.200 0.410 0.000 0.915 72 S HN 0.459 nan 8.310 nan 0.000 0.439 73 D N 0.559 121.001 120.400 0.071 0.000 2.133 73 D HA -0.072 4.567 4.640 -0.002 0.000 0.195 73 D C 2.020 178.302 176.300 -0.031 0.000 0.997 73 D CA 1.262 55.280 54.000 0.030 0.000 0.840 73 D CB -0.861 39.959 40.800 0.033 0.000 0.947 73 D HN 0.480 nan 8.370 nan 0.000 0.452 74 G N 0.378 109.111 108.800 -0.111 0.000 2.450 74 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 74 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 74 G C 1.495 176.254 174.900 -0.235 0.000 1.130 74 G CA 0.256 45.241 45.100 -0.193 0.000 0.760 74 G HN 0.291 nan 8.290 nan 0.000 0.557 75 L N 0.453 121.475 121.223 -0.336 0.000 2.465 75 L HA 0.084 4.423 4.340 -0.002 0.000 0.224 75 L C 2.972 179.682 176.870 -0.267 0.000 1.145 75 L CA 0.650 55.267 54.840 -0.373 0.000 0.834 75 L CB -0.224 41.519 42.059 -0.527 0.000 0.944 75 L HN 0.337 nan 8.230 nan 0.000 0.451 76 A N -1.316 121.348 122.820 -0.261 0.000 2.208 76 A HA -0.051 4.268 4.320 -0.002 0.000 0.209 76 A C 0.619 177.793 177.584 -0.683 0.000 1.161 76 A CA 0.462 52.248 52.037 -0.419 0.000 0.782 76 A CB -0.490 18.237 19.000 -0.455 0.000 0.816 76 A HN 0.508 nan 8.150 nan 0.000 0.477 77 H N -1.092 117.878 119.070 -0.167 0.000 2.676 77 H HA 0.352 4.907 4.556 -0.002 0.000 0.238 77 H C 0.795 176.027 175.328 -0.160 0.000 1.276 77 H CA -0.407 55.546 56.048 -0.158 0.000 0.983 77 H CB 0.084 29.737 29.762 -0.180 0.000 2.000 77 H HN 0.223 nan 8.280 nan 0.000 0.584 78 L N -0.043 121.118 121.223 -0.103 0.000 2.351 78 L HA -0.194 4.145 4.340 -0.002 0.000 0.220 78 L C 1.020 177.839 176.870 -0.085 0.000 1.127 78 L CA 1.208 55.978 54.840 -0.116 0.000 0.786 78 L CB 0.046 42.016 42.059 -0.148 0.000 0.914 78 L HN 0.458 nan 8.230 nan 0.000 0.443 79 D N -1.048 119.315 120.400 -0.062 0.000 2.367 79 D HA -0.015 4.624 4.640 -0.002 0.000 0.207 79 D C 0.603 176.876 176.300 -0.045 0.000 1.034 79 D CA 0.546 54.513 54.000 -0.055 0.000 0.861 79 D CB 0.184 40.955 40.800 -0.049 0.000 0.943 79 D HN 0.149 nan 8.370 nan 0.000 0.515 80 N N 0.507 119.184 118.700 -0.038 0.000 2.664 80 N HA 0.140 4.879 4.740 -0.002 0.000 0.287 80 N C 0.905 176.360 175.510 -0.091 0.000 1.869 80 N CA -0.052 52.960 53.050 -0.064 0.000 0.832 80 N CB 0.111 38.558 38.487 -0.067 0.000 1.293 80 N HN -0.102 nan 8.380 nan 0.000 0.498 81 L N 0.251 121.432 121.223 -0.070 0.000 1.989 81 L HA -0.159 4.180 4.340 -0.002 0.000 0.211 81 L C 2.019 178.875 176.870 -0.022 0.000 1.071 81 L CA 1.275 56.096 54.840 -0.030 0.000 0.749 81 L CB -0.146 41.915 42.059 0.004 0.000 0.890 81 L HN 0.368 nan 8.230 nan 0.000 0.431 82 K N -0.219 120.120 120.400 -0.103 0.000 2.009 82 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 82 K C 2.079 178.620 176.600 -0.099 0.000 1.049 82 K CA 1.505 57.663 56.287 -0.214 0.000 0.929 82 K CB -0.582 31.653 32.500 -0.442 0.000 0.714 82 K HN 0.422 nan 8.250 nan 0.000 0.440 83 G N 0.532 109.272 108.800 -0.100 0.000 2.421 83 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 83 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 83 G C 1.499 176.326 174.900 -0.121 0.000 1.171 83 G CA 1.359 46.417 45.100 -0.071 0.000 0.775 83 G HN 0.226 nan 8.290 nan 0.000 0.543 84 T N 0.720 115.136 114.554 -0.231 0.000 2.737 84 T HA -0.102 4.247 4.350 -0.002 0.000 0.269 84 T C 1.669 176.111 174.700 -0.431 0.000 1.040 84 T CA 1.047 62.891 62.100 -0.426 0.000 1.142 84 T CB -0.253 68.249 68.868 -0.610 0.000 0.861 84 T HN 0.215 nan 8.240 nan 0.000 0.456 85 F N 0.438 120.345 119.950 -0.071 0.000 2.695 85 F HA 0.530 5.056 4.527 -0.001 0.000 0.303 85 F C 2.024 177.835 175.800 0.018 0.000 1.091 85 F CA -0.901 57.073 58.000 -0.044 0.000 1.300 85 F CB -0.612 38.339 39.000 -0.081 0.000 1.071 85 F HN 0.071 nan 8.300 nan 0.000 0.578 86 A N 0.365 123.299 122.820 0.190 0.000 1.903 86 A HA -0.301 4.018 4.320 -0.002 0.000 0.219 86 A C 2.372 180.027 177.584 0.119 0.000 1.191 86 A CA 2.883 55.035 52.037 0.192 0.000 0.638 86 A CB -1.347 17.745 19.000 0.154 0.000 0.823 86 A HN 0.403 nan 8.150 nan 0.000 0.451 87 T N -2.430 112.176 114.554 0.088 0.000 2.857 87 T HA -0.047 4.302 4.350 -0.002 0.000 0.266 87 T C 1.691 176.453 174.700 0.104 0.000 1.048 87 T CA 1.281 63.422 62.100 0.069 0.000 1.139 87 T CB -0.369 68.525 68.868 0.043 0.000 0.874 87 T HN 0.084 nan 8.240 nan 0.000 0.455 88 L N 1.775 123.096 121.223 0.164 0.000 2.046 88 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 88 L C 2.961 179.970 176.870 0.231 0.000 1.077 88 L CA 1.440 56.419 54.840 0.232 0.000 0.747 88 L CB -1.489 40.736 42.059 0.277 0.000 0.896 88 L HN 0.431 nan 8.230 nan 0.000 0.432 89 S N -0.957 114.832 115.700 0.148 0.000 2.356 89 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 89 S C 1.890 176.530 174.600 0.066 0.000 1.032 89 S CA 1.393 59.679 58.200 0.144 0.000 1.005 89 S CB -0.110 63.189 63.200 0.165 0.000 0.867 89 S HN 0.512 nan 8.310 nan 0.000 0.449 90 E N 0.185 120.387 120.200 0.003 0.000 2.058 90 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 90 E C 2.127 178.674 176.600 -0.088 0.000 0.997 90 E CA 1.434 57.782 56.400 -0.087 0.000 0.801 90 E CB -0.320 29.353 29.700 -0.045 0.000 0.746 90 E HN 0.443 nan 8.360 nan 0.000 0.450 91 L N 0.406 121.630 121.223 0.001 0.000 2.017 91 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 91 L C 2.117 178.929 176.870 -0.098 0.000 1.073 91 L CA 1.864 56.676 54.840 -0.046 0.000 0.745 91 L CB -0.253 41.799 42.059 -0.012 0.000 0.894 91 L HN 0.106 nan 8.230 nan 0.000 0.432 92 H N -2.406 116.641 119.070 -0.040 0.000 2.423 92 H HA -0.174 4.381 4.556 -0.002 0.000 0.297 92 H C 2.337 177.602 175.328 -0.106 0.000 1.075 92 H CA 1.753 57.820 56.048 0.033 0.000 1.342 92 H CB -0.436 29.513 29.762 0.311 0.000 1.395 92 H HN 0.540 nan 8.280 nan 0.000 0.530 93 C N 0.255 119.366 119.300 -0.315 0.000 2.500 93 C HA -0.049 4.410 4.460 -0.002 0.000 0.279 93 C C 1.794 176.542 174.990 -0.404 0.000 1.288 93 C CA 1.004 59.556 59.018 -0.776 0.000 1.710 93 C CB -0.325 26.551 27.740 -1.440 0.000 2.052 93 C HN 0.563 nan 8.230 nan 0.000 0.488 94 D N -0.432 119.759 120.400 -0.349 0.000 2.389 94 D HA 0.060 4.699 4.640 -0.002 0.000 0.206 94 D C 1.737 177.836 176.300 -0.334 0.000 1.055 94 D CA 0.462 54.310 54.000 -0.254 0.000 0.856 94 D CB 0.003 40.689 40.800 -0.190 0.000 0.957 94 D HN 0.360 nan 8.370 nan 0.000 0.509 95 K N 0.107 120.276 120.400 -0.385 0.000 2.287 95 K HA 0.290 4.609 4.320 -0.002 0.000 0.199 95 K C 1.910 178.174 176.600 -0.559 0.000 1.061 95 K CA 0.290 56.346 56.287 -0.385 0.000 0.976 95 K CB 0.369 32.746 32.500 -0.204 0.000 0.898 95 K HN 0.015 nan 8.250 nan 0.000 0.492 96 L N -0.198 120.731 121.223 -0.491 0.000 2.556 96 L HA 0.163 4.502 4.340 -0.002 0.000 0.226 96 L C -0.385 176.383 176.870 -0.171 0.000 1.089 96 L CA -0.050 54.604 54.840 -0.310 0.000 0.864 96 L CB -0.233 41.655 42.059 -0.284 0.000 1.067 96 L HN 0.336 nan 8.230 nan 0.000 0.477 97 H N -0.744 118.339 119.070 0.022 0.000 2.770 97 H HA -0.104 4.452 4.556 -0.001 0.000 0.309 97 H C -0.208 175.226 175.328 0.177 0.000 1.206 97 H CA 0.155 56.260 56.048 0.095 0.000 1.147 97 H CB -2.140 27.687 29.762 0.108 0.000 1.422 97 H HN 0.070 nan 8.280 nan 0.000 0.420 98 V N 0.512 120.504 119.914 0.129 0.000 2.385 98 V HA 0.454 4.573 4.120 -0.002 0.000 0.269 98 V C 1.170 177.281 176.094 0.029 0.000 1.043 98 V CA -0.040 62.186 62.300 -0.123 0.000 0.906 98 V CB 1.383 33.015 31.823 -0.318 0.000 0.995 98 V HN 0.623 nan 8.190 nan 0.000 0.467 99 A N 7.648 130.492 122.820 0.041 0.000 2.520 99 A HA 0.350 4.669 4.320 -0.002 0.000 0.245 99 A C -1.108 176.220 177.584 -0.427 0.000 1.072 99 A CA -0.819 51.180 52.037 -0.062 0.000 0.761 99 A CB -0.026 18.998 19.000 0.039 0.000 1.004 99 A HN 0.718 nan 8.150 nan 0.000 0.499 100 P HA -0.221 nan 4.420 nan 0.000 0.218 100 P C 1.316 178.332 177.300 -0.472 0.000 1.146 100 P CA 1.532 64.208 63.100 -0.707 0.000 0.813 100 P CB 0.129 31.528 31.700 -0.502 0.000 0.778 101 E N 0.206 120.240 120.200 -0.278 0.000 2.209 101 E HA -0.244 4.105 4.350 -0.002 0.000 0.196 101 E C 1.280 177.771 176.600 -0.181 0.000 0.993 101 E CA 1.460 57.767 56.400 -0.156 0.000 0.819 101 E CB -1.614 28.049 29.700 -0.062 0.000 0.745 101 E HN 0.359 nan 8.360 nan 0.000 0.477 102 N N 0.343 118.864 118.700 -0.297 0.000 2.205 102 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 102 N C 1.445 176.853 175.510 -0.171 0.000 1.015 102 N CA 1.549 54.454 53.050 -0.240 0.000 0.862 102 N CB -0.312 38.014 38.487 -0.269 0.000 0.986 102 N HN 0.103 nan 8.380 nan 0.000 0.429 103 F N 1.035 120.931 119.950 -0.090 0.000 2.186 103 F HA 0.001 4.527 4.527 -0.001 0.000 0.299 103 F C 2.129 177.886 175.800 -0.072 0.000 1.090 103 F CA 0.779 58.718 58.000 -0.102 0.000 1.307 103 F CB -0.594 38.316 39.000 -0.150 0.000 1.019 103 F HN -0.023 nan 8.300 nan 0.000 0.489 104 R N 0.203 120.745 120.500 0.071 0.000 2.075 104 R HA -0.068 4.271 4.340 -0.002 0.000 0.232 104 R C 2.253 178.549 176.300 -0.008 0.000 1.126 104 R CA 1.069 57.189 56.100 0.033 0.000 0.963 104 R CB -0.763 29.542 30.300 0.008 0.000 0.858 104 R HN 0.299 nan 8.270 nan 0.000 0.435 105 L N 0.632 121.811 121.223 -0.072 0.000 1.989 105 L HA -0.224 4.115 4.340 -0.002 0.000 0.211 105 L C 2.484 179.322 176.870 -0.054 0.000 1.071 105 L CA 1.031 55.774 54.840 -0.162 0.000 0.749 105 L CB -0.513 41.355 42.059 -0.317 0.000 0.890 105 L HN 0.194 nan 8.230 nan 0.000 0.431 106 L N 0.252 121.469 121.223 -0.009 0.000 2.042 106 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 106 L C 2.332 179.204 176.870 0.003 0.000 1.076 106 L CA 2.149 56.996 54.840 0.013 0.000 0.749 106 L CB -1.050 41.031 42.059 0.036 0.000 0.893 106 L HN 0.160 nan 8.230 nan 0.000 0.432 107 G N -0.772 108.044 108.800 0.027 0.000 2.446 107 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.217 107 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.217 107 G C 1.458 176.394 174.900 0.061 0.000 1.168 107 G CA 0.872 46.000 45.100 0.046 0.000 0.771 107 G HN 0.452 nan 8.290 nan 0.000 0.551 108 N N 0.222 118.958 118.700 0.061 0.000 2.166 108 N HA -0.087 4.652 4.740 -0.002 0.000 0.186 108 N C 2.318 177.875 175.510 0.078 0.000 1.019 108 N CA 0.986 54.084 53.050 0.080 0.000 0.856 108 N CB -0.429 38.103 38.487 0.075 0.000 0.993 108 N HN 0.199 nan 8.380 nan 0.000 0.426 109 V N 1.087 121.042 119.914 0.069 0.000 2.358 109 V HA -0.149 3.970 4.120 -0.002 0.000 0.246 109 V C 2.314 178.405 176.094 -0.004 0.000 1.047 109 V CA 0.891 63.220 62.300 0.049 0.000 1.035 109 V CB -0.493 31.365 31.823 0.059 0.000 0.658 109 V HN 0.202 nan 8.190 nan 0.000 0.452 110 L N -0.002 121.209 121.223 -0.021 0.000 2.079 110 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 110 L C 2.325 179.168 176.870 -0.046 0.000 1.081 110 L CA 1.832 56.636 54.840 -0.060 0.000 0.752 110 L CB -0.501 41.491 42.059 -0.111 0.000 0.896 110 L HN 0.129 nan 8.230 nan 0.000 0.433 111 V N -1.109 118.820 119.914 0.024 0.000 2.343 111 V HA -0.340 3.779 4.120 -0.002 0.000 0.247 111 V C 2.556 178.596 176.094 -0.090 0.000 1.051 111 V CA 1.894 64.225 62.300 0.053 0.000 1.036 111 V CB -0.736 31.214 31.823 0.211 0.000 0.654 111 V HN 0.670 nan 8.190 nan 0.000 0.451 112 C N -0.919 118.361 119.300 -0.033 0.000 2.435 112 C HA -0.053 4.406 4.460 -0.002 0.000 0.279 112 C C 2.701 177.635 174.990 -0.093 0.000 1.321 112 C CA 0.232 59.216 59.018 -0.056 0.000 1.752 112 C CB -1.000 26.728 27.740 -0.020 0.000 1.959 112 C HN 0.418 nan 8.230 nan 0.000 0.500 113 V N 1.245 121.103 119.914 -0.094 0.000 2.358 113 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 113 V C 2.470 178.493 176.094 -0.119 0.000 1.047 113 V CA 1.716 63.981 62.300 -0.059 0.000 1.035 113 V CB -0.587 31.182 31.823 -0.090 0.000 0.658 113 V HN 0.565 nan 8.190 nan 0.000 0.452 114 L N 0.024 121.074 121.223 -0.287 0.000 2.042 114 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 114 L C 2.758 179.328 176.870 -0.499 0.000 1.076 114 L CA 1.719 56.321 54.840 -0.396 0.000 0.749 114 L CB -0.868 40.808 42.059 -0.638 0.000 0.893 114 L HN 0.389 nan 8.230 nan 0.000 0.432 115 A N -1.090 121.311 122.820 -0.699 0.000 1.902 115 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 115 A C 2.246 179.786 177.584 -0.073 0.000 1.181 115 A CA 1.710 53.490 52.037 -0.427 0.000 0.623 115 A CB -0.976 17.911 19.000 -0.188 0.000 0.818 115 A HN 0.516 nan 8.150 nan 0.000 0.443 116 H N -1.515 117.472 119.070 -0.138 0.000 2.321 116 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 116 H C 2.041 177.282 175.328 -0.146 0.000 1.087 116 H CA 1.867 57.858 56.048 -0.095 0.000 1.319 116 H CB -0.197 29.529 29.762 -0.060 0.000 1.379 116 H HN 0.683 nan 8.280 nan 0.000 0.501 117 H N -1.233 117.623 119.070 -0.357 0.000 2.389 117 H HA -0.107 4.448 4.556 -0.002 0.000 0.299 117 H C 1.205 176.150 175.328 -0.637 0.000 1.081 117 H CA 1.271 56.953 56.048 -0.610 0.000 1.345 117 H CB 0.126 29.393 29.762 -0.824 0.000 1.393 117 H HN 0.355 nan 8.280 nan 0.000 0.520 118 F N -0.243 119.693 119.950 -0.023 0.000 2.678 118 F HA 0.222 4.748 4.527 -0.002 0.000 0.305 118 F C 1.853 177.671 175.800 0.030 0.000 1.090 118 F CA 0.417 58.423 58.000 0.010 0.000 1.272 118 F CB 0.261 39.300 39.000 0.064 0.000 1.060 118 F HN 0.173 nan 8.300 nan 0.000 0.576 119 G N 2.194 111.078 108.800 0.140 0.000 2.672 119 G HA2 -0.468 3.491 3.960 -0.002 0.000 0.324 119 G HA3 -0.468 3.491 3.960 -0.002 0.000 0.324 119 G C 1.663 176.669 174.900 0.178 0.000 1.286 119 G CA 0.998 46.169 45.100 0.118 0.000 1.004 119 G HN 0.286 nan 8.290 nan 0.000 0.548 120 K N 1.109 121.588 120.400 0.131 0.000 2.113 120 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 120 K C 2.074 178.756 176.600 0.137 0.000 1.047 120 K CA 2.393 58.751 56.287 0.118 0.000 0.928 120 K CB -0.722 31.825 32.500 0.078 0.000 0.716 120 K HN 0.733 nan 8.250 nan 0.000 0.446 121 E N -0.193 120.102 120.200 0.158 0.000 2.331 121 E HA -0.112 4.237 4.350 -0.002 0.000 0.199 121 E C -0.253 176.444 176.600 0.161 0.000 1.008 121 E CA 0.223 56.695 56.400 0.120 0.000 0.843 121 E CB -0.130 29.623 29.700 0.088 0.000 0.761 121 E HN 0.267 nan 8.360 nan 0.000 0.507 122 F N 2.017 122.012 119.950 0.075 0.000 2.573 122 F HA 0.081 4.607 4.527 -0.002 0.000 0.349 122 F C 0.225 176.067 175.800 0.071 0.000 1.213 122 F CA -0.485 57.562 58.000 0.078 0.000 1.300 122 F CB -0.257 38.817 39.000 0.124 0.000 1.661 122 F HN -0.217 nan 8.300 nan 0.000 0.616 123 T N 1.358 115.879 114.554 -0.055 0.000 2.856 123 T HA 0.146 4.495 4.350 -0.002 0.000 0.306 123 T C -1.616 172.992 174.700 -0.152 0.000 1.062 123 T CA -1.371 60.693 62.100 -0.061 0.000 1.083 123 T CB 0.973 69.814 68.868 -0.045 0.000 0.984 123 T HN 0.152 nan 8.240 nan 0.000 0.542 124 P HA -0.028 nan 4.420 nan 0.000 0.216 124 P C -1.467 175.777 177.300 -0.093 0.000 1.153 124 P CA 1.234 64.294 63.100 -0.067 0.000 0.858 124 P CB -1.225 30.465 31.700 -0.016 0.000 0.789 125 P HA -0.092 nan 4.420 nan 0.000 0.217 125 P C 1.615 178.855 177.300 -0.100 0.000 1.150 125 P CA 0.988 64.048 63.100 -0.067 0.000 0.832 125 P CB -0.401 31.272 31.700 -0.046 0.000 0.787 126 V N -0.189 119.624 119.914 -0.167 0.000 2.379 126 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 126 V C 2.712 178.629 176.094 -0.296 0.000 1.044 126 V CA 1.707 63.890 62.300 -0.195 0.000 1.036 126 V CB -1.159 30.532 31.823 -0.220 0.000 0.664 126 V HN 0.172 nan 8.190 nan 0.000 0.453 127 Q N 0.235 119.694 119.800 -0.568 0.000 2.045 127 Q HA -0.279 4.060 4.340 -0.002 0.000 0.206 127 Q C 2.282 178.265 176.000 -0.028 0.000 0.991 127 Q CA 2.412 57.970 55.803 -0.408 0.000 0.851 127 Q CB -0.340 28.263 28.738 -0.226 0.000 0.911 127 Q HN 0.611 nan 8.270 nan 0.000 0.418 128 A N 0.574 123.371 122.820 -0.040 0.000 1.948 128 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 128 A C 2.218 179.813 177.584 0.019 0.000 1.177 128 A CA 1.927 53.970 52.037 0.009 0.000 0.636 128 A CB -0.879 18.118 19.000 -0.004 0.000 0.815 128 A HN 0.593 nan 8.150 nan 0.000 0.449 129 A N -2.015 120.801 122.820 -0.007 0.000 1.929 129 A HA 0.030 4.349 4.320 -0.002 0.000 0.216 129 A C 2.034 179.577 177.584 -0.069 0.000 1.176 129 A CA 1.259 53.265 52.037 -0.051 0.000 0.628 129 A CB -0.671 18.269 19.000 -0.100 0.000 0.816 129 A HN 0.543 nan 8.150 nan 0.000 0.444 130 Y N 0.549 120.878 120.300 0.047 0.000 2.293 130 Y HA -0.192 4.357 4.550 -0.002 0.000 0.291 130 Y C 2.785 178.764 175.900 0.132 0.000 1.137 130 Y CA 1.738 59.920 58.100 0.136 0.000 1.202 130 Y CB 0.030 38.658 38.460 0.279 0.000 0.990 130 Y HN 0.352 nan 8.280 nan 0.000 0.537 131 Q N 0.188 120.117 119.800 0.215 0.000 2.083 131 Q HA -0.167 4.172 4.340 -0.002 0.000 0.198 131 Q C 2.030 178.088 176.000 0.096 0.000 0.969 131 Q CA 1.270 57.168 55.803 0.159 0.000 0.838 131 Q CB -0.269 28.542 28.738 0.123 0.000 0.900 131 Q HN 0.462 nan 8.270 nan 0.000 0.436 132 K N 0.146 120.578 120.400 0.052 0.000 2.097 132 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 132 K C 2.189 178.792 176.600 0.005 0.000 1.049 132 K CA 1.011 57.310 56.287 0.021 0.000 0.933 132 K CB -0.051 32.450 32.500 0.002 0.000 0.717 132 K HN -0.048 nan 8.250 nan 0.000 0.442 133 V N 1.115 121.018 119.914 -0.017 0.000 2.358 133 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 133 V C 2.270 178.388 176.094 0.039 0.000 1.047 133 V CA 1.828 64.096 62.300 -0.054 0.000 1.035 133 V CB -0.316 31.401 31.823 -0.178 0.000 0.658 133 V HN 0.274 nan 8.190 nan 0.000 0.452 134 V N -0.878 119.132 119.914 0.160 0.000 2.515 134 V HA -0.082 4.037 4.120 -0.002 0.000 0.250 134 V C 2.416 178.579 176.094 0.115 0.000 1.058 134 V CA 1.806 64.237 62.300 0.219 0.000 1.064 134 V CB -1.166 30.797 31.823 0.234 0.000 0.675 134 V HN 0.364 nan 8.190 nan 0.000 0.461 135 A N 1.397 124.263 122.820 0.078 0.000 1.898 135 A HA 0.096 4.415 4.320 -0.002 0.000 0.216 135 A C 2.390 179.985 177.584 0.018 0.000 1.181 135 A CA 1.848 53.914 52.037 0.047 0.000 0.620 135 A CB -1.467 17.558 19.000 0.042 0.000 0.819 135 A HN 0.697 nan 8.150 nan 0.000 0.442 136 G N -0.747 108.053 108.800 -0.000 0.000 2.408 136 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.217 136 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.217 136 G C 1.480 176.353 174.900 -0.045 0.000 1.150 136 G CA 1.152 46.237 45.100 -0.024 0.000 0.776 136 G HN 0.299 nan 8.290 nan 0.000 0.542 137 V N 1.398 121.276 119.914 -0.059 0.000 2.358 137 V HA -0.083 4.036 4.120 -0.002 0.000 0.246 137 V C 3.293 179.266 176.094 -0.201 0.000 1.047 137 V CA 1.886 64.100 62.300 -0.142 0.000 1.035 137 V CB -0.618 31.131 31.823 -0.123 0.000 0.658 137 V HN 0.463 nan 8.190 nan 0.000 0.452 138 A N 0.405 123.180 122.820 -0.075 0.000 1.902 138 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 138 A C 2.054 179.622 177.584 -0.028 0.000 1.181 138 A CA 2.077 54.095 52.037 -0.031 0.000 0.623 138 A CB -0.662 18.384 19.000 0.077 0.000 0.818 138 A HN 0.578 nan 8.150 nan 0.000 0.443 139 N N 0.397 119.087 118.700 -0.016 0.000 2.166 139 N HA -0.079 4.660 4.740 -0.002 0.000 0.186 139 N C 1.805 177.322 175.510 0.011 0.000 1.019 139 N CA 1.519 54.574 53.050 0.008 0.000 0.856 139 N CB -0.548 37.943 38.487 0.007 0.000 0.993 139 N HN 0.475 nan 8.380 nan 0.000 0.426 140 A N 0.625 123.420 122.820 -0.042 0.000 1.969 140 A HA 0.018 4.337 4.320 -0.002 0.000 0.218 140 A C 2.268 179.864 177.584 0.020 0.000 1.169 140 A CA 0.714 52.747 52.037 -0.007 0.000 0.635 140 A CB -0.554 18.467 19.000 0.035 0.000 0.810 140 A HN 0.215 nan 8.150 nan 0.000 0.445 141 L N -1.154 119.932 121.223 -0.229 0.000 2.291 141 L HA -0.058 4.281 4.340 -0.002 0.000 0.214 141 L C 2.581 179.454 176.870 0.004 0.000 1.120 141 L CA 0.795 55.407 54.840 -0.379 0.000 0.799 141 L CB -0.111 41.221 42.059 -1.211 0.000 0.925 141 L HN 0.423 nan 8.230 nan 0.000 0.446 142 A N -1.277 121.595 122.820 0.087 0.000 2.267 142 A HA -0.080 4.239 4.320 -0.002 0.000 0.213 142 A C 1.867 179.593 177.584 0.236 0.000 1.192 142 A CA 0.378 52.467 52.037 0.087 0.000 0.851 142 A CB -0.672 18.299 19.000 -0.050 0.000 0.881 142 A HN 0.611 nan 8.150 nan 0.000 0.494 143 H N -0.879 118.271 119.070 0.133 0.000 2.495 143 H HA 0.143 4.698 4.556 -0.002 0.000 0.287 143 H C 1.129 176.546 175.328 0.148 0.000 1.033 143 H CA 1.498 57.615 56.048 0.114 0.000 1.307 143 H CB 0.197 30.001 29.762 0.071 0.000 1.401 143 H HN 0.090 nan 8.280 nan 0.000 0.555 144 K N 0.658 120.934 120.400 -0.206 0.000 2.417 144 K HA 0.030 4.349 4.320 -0.002 0.000 0.196 144 K C -0.761 175.794 176.600 -0.075 0.000 1.023 144 K CA -0.152 55.981 56.287 -0.256 0.000 1.122 144 K CB -0.068 32.280 32.500 -0.254 0.000 0.850 144 K HN 0.337 nan 8.250 nan 0.000 0.521 145 Y N 1.807 122.046 120.300 -0.101 0.000 2.377 145 Y HA 0.056 4.605 4.550 -0.002 0.000 0.330 145 Y C 1.069 176.938 175.900 -0.050 0.000 1.108 145 Y CA -0.366 57.671 58.100 -0.106 0.000 1.308 145 Y CB 0.368 38.821 38.460 -0.013 0.000 1.216 145 Y HN 0.244 nan 8.280 nan 0.000 0.518 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.776 29.762 0.024 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496