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 181l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.783 176.300 -0.861 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.883 0.000 0.988 1 M CB 0.000 31.674 32.600 -1.544 0.000 1.302 2 N N 2.422 120.715 118.700 -0.678 0.000 2.934 2 N HA 0.488 5.227 4.740 -0.001 0.000 0.253 2 N C -0.046 175.332 175.510 -0.220 0.000 1.466 2 N CA -0.741 52.139 53.050 -0.284 0.000 0.858 2 N CB 0.333 38.797 38.487 -0.037 0.000 1.459 2 N HN 0.604 nan 8.380 nan 0.000 0.532 3 I N -0.240 120.301 120.570 -0.048 0.000 2.194 3 I HA -0.118 4.052 4.170 -0.001 0.000 0.246 3 I C 1.138 177.106 176.117 -0.249 0.000 1.093 3 I CA 1.554 62.757 61.300 -0.162 0.000 1.355 3 I CB -0.541 37.318 38.000 -0.235 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.939 120.822 119.950 -0.112 0.000 2.113 4 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 4 F C 2.518 178.364 175.800 0.076 0.000 1.103 4 F CA 1.913 59.894 58.000 -0.032 0.000 1.248 4 F CB -0.788 38.165 39.000 -0.078 0.000 0.999 4 F HN 0.116 nan 8.300 nan 0.000 0.475 5 E N -0.196 120.083 120.200 0.131 0.000 2.150 5 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 5 E C 2.184 178.739 176.600 -0.074 0.000 0.985 5 E CA 1.152 57.557 56.400 0.008 0.000 0.814 5 E CB -0.285 29.346 29.700 -0.115 0.000 0.752 5 E HN 0.438 nan 8.360 nan 0.000 0.466 6 M N 0.689 120.169 119.600 -0.199 0.000 2.067 6 M HA -0.171 4.308 4.480 -0.001 0.000 0.260 6 M C 2.102 178.342 176.300 -0.100 0.000 1.069 6 M CA 1.511 56.624 55.300 -0.312 0.000 1.117 6 M CB 0.034 32.394 32.600 -0.400 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.341 120.843 121.223 -0.065 0.000 2.141 7 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 7 L C 2.570 179.397 176.870 -0.071 0.000 1.094 7 L CA 0.948 55.741 54.840 -0.078 0.000 0.763 7 L CB -0.535 41.406 42.059 -0.198 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.733 121.226 120.500 -0.011 0.000 2.120 8 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 8 R C 1.987 178.261 176.300 -0.043 0.000 1.123 8 R CA 1.549 57.589 56.100 -0.101 0.000 0.975 8 R CB -0.346 29.934 30.300 -0.033 0.000 0.866 8 R HN 0.277 nan 8.270 nan 0.000 0.446 9 I N 0.226 120.811 120.570 0.026 0.000 2.333 9 I HA -0.168 4.001 4.170 -0.001 0.000 0.246 9 I C 1.351 177.519 176.117 0.085 0.000 1.106 9 I CA 1.216 62.560 61.300 0.073 0.000 1.411 9 I CB -0.149 37.955 38.000 0.174 0.000 1.082 9 I HN 0.162 nan 8.210 nan 0.000 0.420 10 D N 0.383 120.854 120.400 0.118 0.000 2.183 10 D HA -0.107 4.532 4.640 -0.001 0.000 0.203 10 D C 1.978 178.322 176.300 0.074 0.000 0.969 10 D CA 1.005 55.075 54.000 0.118 0.000 0.842 10 D CB 0.047 40.950 40.800 0.173 0.000 0.957 10 D HN 0.329 nan 8.370 nan 0.000 0.484 11 E N -0.012 120.206 120.200 0.031 0.000 2.389 11 E HA 0.228 4.577 4.350 -0.001 0.000 0.199 11 E C 1.332 177.936 176.600 0.007 0.000 0.978 11 E CA 0.389 56.821 56.400 0.053 0.000 0.912 11 E CB 0.915 30.649 29.700 0.057 0.000 0.907 11 E HN 0.167 nan 8.360 nan 0.000 0.494 12 G N 1.782 110.554 108.800 -0.046 0.000 2.796 12 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.226 12 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.226 12 G C -0.851 173.989 174.900 -0.101 0.000 1.381 12 G CA -0.099 44.955 45.100 -0.076 0.000 0.867 12 G HN 0.203 nan 8.290 nan 0.000 0.552 13 L N -0.474 120.688 121.223 -0.102 0.000 2.439 13 L HA 0.905 5.244 4.340 -0.001 0.000 0.270 13 L C -0.153 176.666 176.870 -0.086 0.000 0.972 13 L CA -0.691 54.100 54.840 -0.082 0.000 0.836 13 L CB 1.816 43.831 42.059 -0.073 0.000 1.255 13 L HN 0.799 nan 8.230 nan 0.000 0.404 14 R N 5.105 125.577 120.500 -0.046 0.000 2.532 14 R HA 0.489 4.828 4.340 -0.001 0.000 0.297 14 R C -0.031 176.310 176.300 0.068 0.000 0.984 14 R CA -0.648 55.417 56.100 -0.058 0.000 0.884 14 R CB 1.864 31.988 30.300 -0.294 0.000 1.182 14 R HN 0.757 nan 8.270 nan 0.000 0.442 15 L N 1.699 122.950 121.223 0.046 0.000 2.592 15 L HA 0.189 4.528 4.340 -0.001 0.000 0.227 15 L C 0.413 177.334 176.870 0.085 0.000 1.127 15 L CA 0.382 55.260 54.840 0.064 0.000 0.884 15 L CB -0.104 41.975 42.059 0.034 0.000 1.065 15 L HN 0.350 nan 8.230 nan 0.000 0.457 16 K N 0.671 121.141 120.400 0.116 0.000 2.371 16 K HA 0.438 4.757 4.320 -0.001 0.000 0.251 16 K C -0.268 176.458 176.600 0.210 0.000 0.934 16 K CA -0.612 55.749 56.287 0.123 0.000 0.798 16 K CB 1.594 34.146 32.500 0.086 0.000 1.204 16 K HN -0.123 nan 8.250 nan 0.000 0.427 17 I N 4.912 125.577 120.570 0.159 0.000 2.919 17 I HA -0.068 4.101 4.170 -0.001 0.000 0.303 17 I C -0.222 176.063 176.117 0.281 0.000 1.221 17 I CA 0.701 62.101 61.300 0.168 0.000 1.444 17 I CB -0.263 37.770 38.000 0.056 0.000 1.331 17 I HN 0.683 nan 8.210 nan 0.000 0.572 18 Y N 4.442 124.846 120.300 0.173 0.000 2.677 18 Y HA 0.625 5.174 4.550 -0.002 0.000 0.334 18 Y C -1.183 174.815 175.900 0.164 0.000 1.154 18 Y CA -1.621 56.572 58.100 0.154 0.000 1.070 18 Y CB 0.913 39.426 38.460 0.089 0.000 1.294 18 Y HN 0.259 nan 8.280 nan 0.000 0.475 19 K N 2.177 122.665 120.400 0.147 0.000 2.156 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.271 19 K C -0.805 175.821 176.600 0.044 0.000 0.995 19 K CA -0.780 55.472 56.287 -0.058 0.000 0.890 19 K CB 1.234 33.672 32.500 -0.103 0.000 1.073 19 K HN 0.876 nan 8.250 nan 0.000 0.454 20 D N 0.506 120.856 120.400 -0.084 0.000 2.398 20 D HA -0.068 4.571 4.640 -0.001 0.000 0.264 20 D C 1.108 177.413 176.300 0.009 0.000 1.263 20 D CA -0.144 53.882 54.000 0.043 0.000 1.037 20 D CB 0.115 40.934 40.800 0.030 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -2.998 111.577 114.554 0.035 0.000 3.007 21 T HA -0.102 4.248 4.350 -0.001 0.000 0.270 21 T C 1.041 175.688 174.700 -0.087 0.000 1.107 21 T CA 0.837 62.934 62.100 -0.005 0.000 1.118 21 T CB -0.185 68.700 68.868 0.029 0.000 0.889 21 T HN 0.377 nan 8.240 nan 0.000 0.506 22 E N 0.779 120.872 120.200 -0.178 0.000 2.472 22 E HA 0.252 4.601 4.350 -0.001 0.000 0.196 22 E C 1.552 177.795 176.600 -0.595 0.000 1.033 22 E CA 0.566 56.749 56.400 -0.361 0.000 0.886 22 E CB 0.285 29.725 29.700 -0.433 0.000 0.944 22 E HN 0.734 nan 8.360 nan 0.000 0.492 23 G N 1.168 109.695 108.800 -0.454 0.000 2.131 23 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.223 23 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.223 23 G C -0.369 174.239 174.900 -0.487 0.000 0.990 23 G CA -0.175 44.674 45.100 -0.419 0.000 0.671 23 G HN 0.108 nan 8.290 nan 0.000 0.521 24 Y N -0.346 119.830 120.300 -0.207 0.000 2.334 24 Y HA 0.634 5.183 4.550 -0.002 0.000 0.328 24 Y C 0.706 176.435 175.900 -0.286 0.000 1.130 24 Y CA -2.124 55.822 58.100 -0.257 0.000 1.163 24 Y CB 0.503 38.879 38.460 -0.141 0.000 1.207 24 Y HN 0.157 nan 8.280 nan 0.000 0.471 25 Y N 1.585 121.931 120.300 0.075 0.000 2.745 25 Y HA 0.178 4.727 4.550 -0.002 0.000 0.335 25 Y C 0.662 176.476 175.900 -0.143 0.000 1.212 25 Y CA 0.210 58.275 58.100 -0.058 0.000 1.535 25 Y CB -0.318 38.131 38.460 -0.019 0.000 1.220 25 Y HN 0.504 nan 8.280 nan 0.000 0.531 26 T N 4.590 119.025 114.554 -0.198 0.000 2.883 26 T HA 0.747 5.096 4.350 -0.001 0.000 0.296 26 T C -1.151 173.365 174.700 -0.307 0.000 1.117 26 T CA -0.724 61.173 62.100 -0.339 0.000 1.006 26 T CB 2.167 70.647 68.868 -0.646 0.000 1.191 26 T HN 0.471 nan 8.240 nan 0.000 0.508 27 I N -0.426 120.158 120.570 0.023 0.000 3.093 27 I HA 0.594 4.763 4.170 -0.001 0.000 0.308 27 I C 0.559 176.867 176.117 0.319 0.000 1.303 27 I CA 0.391 61.835 61.300 0.240 0.000 0.975 27 I CB 1.623 39.726 38.000 0.171 0.000 1.286 27 I HN 0.909 nan 8.210 nan 0.000 0.459 28 G N 4.522 113.491 108.800 0.281 0.000 2.556 28 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.283 28 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.283 28 G C -0.049 174.948 174.900 0.161 0.000 1.177 28 G CA 0.387 45.595 45.100 0.180 0.000 0.978 28 G HN 0.771 nan 8.290 nan 0.000 0.554 29 I N 2.670 123.296 120.570 0.092 0.000 2.325 29 I HA 0.484 4.653 4.170 -0.001 0.000 0.285 29 I C 1.379 177.624 176.117 0.213 0.000 1.128 29 I CA 0.893 62.166 61.300 -0.045 0.000 1.261 29 I CB 0.222 37.854 38.000 -0.613 0.000 1.529 29 I HN 1.814 nan 8.210 nan 0.000 0.557 30 G N 2.385 111.378 108.800 0.322 0.000 2.176 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.252 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.252 30 G C 0.147 175.225 174.900 0.296 0.000 1.024 30 G CA -0.112 45.226 45.100 0.397 0.000 0.755 30 G HN 0.705 nan 8.290 nan 0.000 0.507 31 H N -0.141 119.030 119.070 0.169 0.000 2.911 31 H HA 0.524 5.079 4.556 -0.002 0.000 0.273 31 H C 0.720 176.051 175.328 0.005 0.000 1.157 31 H CA -0.822 55.266 56.048 0.066 0.000 1.402 31 H CB 0.343 30.162 29.762 0.096 0.000 1.463 31 H HN 0.355 nan 8.280 nan 0.000 0.475 32 L N 5.610 126.599 121.223 -0.391 0.000 2.513 32 L HA 0.013 4.352 4.340 -0.001 0.000 0.272 32 L C -0.075 176.580 176.870 -0.358 0.000 1.187 32 L CA 0.604 55.269 54.840 -0.291 0.000 0.895 32 L CB 0.159 42.073 42.059 -0.242 0.000 1.147 32 L HN 0.873 nan 8.230 nan 0.000 0.483 33 L N 2.974 124.115 121.223 -0.138 0.000 2.269 33 L HA 0.235 4.574 4.340 -0.001 0.000 0.200 33 L C 0.758 177.593 176.870 -0.059 0.000 1.069 33 L CA 0.772 55.580 54.840 -0.054 0.000 0.804 33 L CB 0.054 42.144 42.059 0.050 0.000 0.987 33 L HN 0.803 nan 8.230 nan 0.000 0.468 34 T N -1.756 112.770 114.554 -0.047 0.000 2.893 34 T HA 0.195 4.544 4.350 -0.001 0.000 0.337 34 T C -0.467 174.140 174.700 -0.155 0.000 1.587 34 T CA -0.643 61.411 62.100 -0.076 0.000 1.066 34 T CB 1.488 70.361 68.868 0.008 0.000 1.414 34 T HN 0.008 nan 8.240 nan 0.000 0.488 35 K N 1.260 121.475 120.400 -0.308 0.000 2.404 35 K HA 0.199 4.518 4.320 -0.001 0.000 0.194 35 K C 0.965 177.501 176.600 -0.106 0.000 1.023 35 K CA -0.074 55.885 56.287 -0.548 0.000 1.094 35 K CB 0.340 32.354 32.500 -0.809 0.000 0.841 35 K HN 0.503 nan 8.250 nan 0.000 0.523 36 S N 1.607 117.304 115.700 -0.004 0.000 2.576 36 S HA 0.134 4.603 4.470 -0.001 0.000 0.276 36 S C -1.880 172.825 174.600 0.175 0.000 1.339 36 S CA -1.270 56.974 58.200 0.074 0.000 1.039 36 S CB 0.855 64.092 63.200 0.061 0.000 0.902 36 S HN -0.123 nan 8.310 nan 0.000 0.516 37 P HA 0.107 nan 4.420 nan 0.000 0.237 37 P C 0.037 177.539 177.300 0.337 0.000 1.178 37 P CA 0.312 63.522 63.100 0.184 0.000 0.766 37 P CB 0.053 31.816 31.700 0.104 0.000 0.876 38 S N 0.296 116.153 115.700 0.262 0.000 2.465 38 S HA 0.163 4.632 4.470 -0.001 0.000 0.279 38 S C 1.029 175.636 174.600 0.010 0.000 1.201 38 S CA -0.646 57.647 58.200 0.154 0.000 1.053 38 S CB 0.036 63.274 63.200 0.064 0.000 0.953 38 S HN -0.109 nan 8.310 nan 0.000 0.488 39 L N 6.064 127.200 121.223 -0.145 0.000 2.275 39 L HA 0.033 4.372 4.340 -0.001 0.000 0.215 39 L C 1.737 178.424 176.870 -0.306 0.000 1.119 39 L CA 1.673 56.186 54.840 -0.544 0.000 0.790 39 L CB -0.467 41.358 42.059 -0.390 0.000 0.919 39 L HN 0.699 nan 8.230 nan 0.000 0.443 40 N N -0.124 118.491 118.700 -0.143 0.000 2.290 40 N HA -0.045 4.694 4.740 -0.001 0.000 0.179 40 N C 1.835 177.299 175.510 -0.077 0.000 1.016 40 N CA 1.173 54.167 53.050 -0.094 0.000 0.871 40 N CB -0.174 38.284 38.487 -0.048 0.000 0.987 40 N HN 0.468 nan 8.380 nan 0.000 0.431 41 A N 1.592 124.380 122.820 -0.053 0.000 1.940 41 A HA -0.007 4.312 4.320 -0.001 0.000 0.219 41 A C 2.423 179.981 177.584 -0.043 0.000 1.176 41 A CA 1.823 53.844 52.037 -0.027 0.000 0.631 41 A CB -0.661 18.343 19.000 0.006 0.000 0.814 41 A HN 0.323 nan 8.150 nan 0.000 0.446 42 A N -0.398 122.364 122.820 -0.098 0.000 1.898 42 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 42 A C 2.118 179.640 177.584 -0.103 0.000 1.181 42 A CA 1.823 53.791 52.037 -0.114 0.000 0.620 42 A CB -0.408 18.392 19.000 -0.332 0.000 0.819 42 A HN 0.525 nan 8.150 nan 0.000 0.442 43 K N -0.560 119.760 120.400 -0.133 0.000 2.097 43 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 43 K C 2.435 179.010 176.600 -0.042 0.000 1.049 43 K CA 1.294 57.532 56.287 -0.083 0.000 0.933 43 K CB -0.188 32.262 32.500 -0.084 0.000 0.717 43 K HN 0.410 nan 8.250 nan 0.000 0.442 44 S N 0.703 116.380 115.700 -0.038 0.000 2.368 44 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 44 S C 1.702 176.298 174.600 -0.007 0.000 1.030 44 S CA 1.170 59.358 58.200 -0.019 0.000 0.999 44 S CB -0.063 63.126 63.200 -0.018 0.000 0.844 44 S HN 0.239 nan 8.310 nan 0.000 0.459 45 E N 0.787 120.985 120.200 -0.003 0.000 2.077 45 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 45 E C 2.090 178.710 176.600 0.033 0.000 0.989 45 E CA 0.662 57.072 56.400 0.017 0.000 0.800 45 E CB -0.553 29.159 29.700 0.021 0.000 0.746 45 E HN 0.380 nan 8.360 nan 0.000 0.452 46 L N 2.035 123.274 121.223 0.026 0.000 2.012 46 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 46 L C 1.552 178.431 176.870 0.016 0.000 1.073 46 L CA 1.950 56.809 54.840 0.032 0.000 0.748 46 L CB -0.543 41.529 42.059 0.021 0.000 0.891 46 L HN -0.063 nan 8.230 nan 0.000 0.431 47 D N -0.532 119.871 120.400 0.006 0.000 2.144 47 D HA -0.218 4.422 4.640 -0.001 0.000 0.200 47 D C 2.119 178.422 176.300 0.003 0.000 0.978 47 D CA 1.368 55.369 54.000 0.002 0.000 0.833 47 D CB -0.048 40.750 40.800 -0.003 0.000 0.961 47 D HN 0.431 nan 8.370 nan 0.000 0.470 48 K N 0.893 121.297 120.400 0.007 0.000 2.057 48 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 48 K C 1.984 178.591 176.600 0.011 0.000 1.049 48 K CA 1.325 57.618 56.287 0.009 0.000 0.931 48 K CB -0.020 32.487 32.500 0.011 0.000 0.714 48 K HN 0.007 nan 8.250 nan 0.000 0.440 49 A N 0.995 123.826 122.820 0.018 0.000 1.898 49 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 49 A C 1.957 179.531 177.584 -0.017 0.000 1.181 49 A CA 1.210 53.251 52.037 0.006 0.000 0.620 49 A CB -0.336 18.673 19.000 0.016 0.000 0.819 49 A HN 0.318 nan 8.150 nan 0.000 0.442 50 I N -1.399 119.163 120.570 -0.013 0.000 2.852 50 I HA 0.107 4.276 4.170 -0.001 0.000 0.264 50 I C 1.791 177.904 176.117 -0.006 0.000 1.179 50 I CA 1.287 62.579 61.300 -0.013 0.000 1.480 50 I CB -1.570 36.425 38.000 -0.008 0.000 1.111 50 I HN 0.532 nan 8.210 nan 0.000 0.441 51 G N 2.698 111.496 108.800 -0.003 0.000 2.142 51 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.225 51 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.225 51 G C 0.349 175.248 174.900 -0.001 0.000 1.015 51 G CA 0.410 45.509 45.100 -0.001 0.000 0.716 51 G HN 0.623 nan 8.290 nan 0.000 0.508 52 R N -2.023 118.476 120.500 -0.001 0.000 2.728 52 R HA 0.469 4.809 4.340 -0.001 0.000 0.274 52 R C -1.227 175.072 176.300 -0.001 0.000 1.030 52 R CA -0.911 55.188 56.100 -0.001 0.000 0.876 52 R CB 0.127 30.427 30.300 -0.000 0.000 1.259 52 R HN 0.021 nan 8.270 nan 0.000 0.468 53 N N 0.509 119.208 118.700 -0.001 0.000 2.402 53 N HA 0.070 4.809 4.740 -0.001 0.000 0.252 53 N C 0.393 175.902 175.510 -0.001 0.000 1.118 53 N CA 0.266 53.315 53.050 -0.002 0.000 0.945 53 N CB 1.243 39.729 38.487 -0.003 0.000 1.147 53 N HN 0.656 nan 8.380 nan 0.000 0.495 54 T N -0.258 114.295 114.554 -0.001 0.000 3.022 54 T HA 0.096 4.445 4.350 -0.001 0.000 0.250 54 T C 0.865 175.566 174.700 0.001 0.000 1.060 54 T CA -0.249 61.852 62.100 0.002 0.000 1.013 54 T CB -0.060 68.811 68.868 0.005 0.000 0.982 54 T HN 0.472 nan 8.240 nan 0.000 0.508 55 N N 1.159 119.857 118.700 -0.004 0.000 2.714 55 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 55 N C 1.006 176.513 175.510 -0.005 0.000 1.117 55 N CA 1.508 54.554 53.050 -0.006 0.000 0.719 55 N CB -1.571 36.914 38.487 -0.003 0.000 1.081 55 N HN 1.155 nan 8.380 nan 0.000 0.557 56 G N -3.177 105.620 108.800 -0.005 0.000 2.159 56 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.256 56 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.256 56 G C -0.169 174.745 174.900 0.024 0.000 0.977 56 G CA 0.341 45.441 45.100 0.001 0.000 0.652 56 G HN 0.868 nan 8.290 nan 0.000 0.531 57 V N 1.518 121.445 119.914 0.023 0.000 2.760 57 V HA 0.794 4.913 4.120 -0.001 0.000 0.309 57 V C 0.371 176.482 176.094 0.028 0.000 1.077 57 V CA -0.421 61.898 62.300 0.032 0.000 0.910 57 V CB 1.976 33.814 31.823 0.025 0.000 1.008 57 V HN 0.776 nan 8.190 nan 0.000 0.424 58 I N 0.719 121.310 120.570 0.034 0.000 3.108 58 I HA 0.907 5.076 4.170 -0.001 0.000 0.312 58 I C 0.228 176.360 176.117 0.026 0.000 1.095 58 I CA -0.638 60.678 61.300 0.027 0.000 1.000 58 I CB 2.536 40.555 38.000 0.031 0.000 1.229 58 I HN 0.662 nan 8.210 nan 0.000 0.454 59 T N -0.934 113.632 114.554 0.020 0.000 2.881 59 T HA 0.326 4.675 4.350 -0.001 0.000 0.278 59 T C 0.768 175.481 174.700 0.022 0.000 0.982 59 T CA -0.428 61.683 62.100 0.018 0.000 0.989 59 T CB 1.778 70.654 68.868 0.013 0.000 1.058 59 T HN 0.886 nan 8.240 nan 0.000 0.529 60 K N 0.293 120.704 120.400 0.019 0.000 2.074 60 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 60 K C 1.597 178.215 176.600 0.029 0.000 1.048 60 K CA 2.067 58.367 56.287 0.021 0.000 0.926 60 K CB -0.450 32.058 32.500 0.013 0.000 0.713 60 K HN 0.626 nan 8.250 nan 0.000 0.444 61 D N 0.528 120.942 120.400 0.023 0.000 2.123 61 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 61 D C 1.724 178.043 176.300 0.032 0.000 0.992 61 D CA 1.292 55.307 54.000 0.025 0.000 0.833 61 D CB -0.137 40.672 40.800 0.014 0.000 0.954 61 D HN 0.406 nan 8.370 nan 0.000 0.455 62 E N 0.452 120.667 120.200 0.026 0.000 2.077 62 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 62 E C 2.098 178.718 176.600 0.034 0.000 0.989 62 E CA 0.984 57.397 56.400 0.021 0.000 0.800 62 E CB -0.046 29.662 29.700 0.014 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.350 124.199 122.820 0.048 0.000 1.877 63 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 63 A C 1.923 179.585 177.584 0.130 0.000 1.186 63 A CA 1.605 53.684 52.037 0.071 0.000 0.620 63 A CB -0.433 18.601 19.000 0.057 0.000 0.822 63 A HN 0.160 nan 8.150 nan 0.000 0.443 64 E N -0.627 119.651 120.200 0.130 0.000 2.150 64 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 64 E C 2.069 178.789 176.600 0.200 0.000 0.985 64 E CA 1.301 57.827 56.400 0.209 0.000 0.814 64 E CB -0.084 29.699 29.700 0.138 0.000 0.752 64 E HN 0.661 nan 8.360 nan 0.000 0.466 65 K N 0.894 121.361 120.400 0.112 0.000 2.026 65 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 65 K C 2.071 178.729 176.600 0.096 0.000 1.048 65 K CA 0.914 57.248 56.287 0.079 0.000 0.929 65 K CB -0.034 32.488 32.500 0.036 0.000 0.713 65 K HN 0.063 nan 8.250 nan 0.000 0.439 66 L N 0.245 121.512 121.223 0.073 0.000 2.042 66 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 66 L C 2.467 179.477 176.870 0.233 0.000 1.076 66 L CA 1.131 55.983 54.840 0.020 0.000 0.749 66 L CB -0.584 41.365 42.059 -0.183 0.000 0.893 66 L HN 0.219 nan 8.230 nan 0.000 0.432 67 F N 1.499 121.537 119.950 0.147 0.000 2.095 67 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 67 F C 2.489 178.474 175.800 0.309 0.000 1.104 67 F CA 1.557 59.718 58.000 0.269 0.000 1.232 67 F CB -0.624 38.524 39.000 0.246 0.000 0.987 67 F HN 0.126 nan 8.300 nan 0.000 0.475 68 N N 0.471 119.305 118.700 0.223 0.000 2.104 68 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 68 N C 1.871 177.455 175.510 0.123 0.000 1.024 68 N CA 1.637 54.773 53.050 0.144 0.000 0.853 68 N CB -0.544 37.989 38.487 0.076 0.000 1.008 68 N HN 0.533 nan 8.380 nan 0.000 0.424 69 Q N 0.328 120.200 119.800 0.120 0.000 2.084 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.095 177.162 176.000 0.111 0.000 0.978 69 Q CA 1.085 56.944 55.803 0.094 0.000 0.844 69 Q CB -0.004 28.777 28.738 0.073 0.000 0.898 69 Q HN 0.340 nan 8.270 nan 0.000 0.426 70 D N -0.104 120.408 120.400 0.186 0.000 2.178 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.202 70 D C 1.945 178.364 176.300 0.198 0.000 0.974 70 D CA 0.770 54.884 54.000 0.191 0.000 0.841 70 D CB -0.028 40.930 40.800 0.263 0.000 0.953 70 D HN 0.051 nan 8.370 nan 0.000 0.478 71 V N 1.021 121.026 119.914 0.151 0.000 2.307 71 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 71 V C 2.143 178.225 176.094 -0.020 0.000 1.045 71 V CA 1.661 63.948 62.300 -0.022 0.000 1.024 71 V CB -0.407 31.116 31.823 -0.500 0.000 0.651 71 V HN 0.058 nan 8.190 nan 0.000 0.449 72 D N 0.424 120.831 120.400 0.013 0.000 2.106 72 D HA -0.196 4.443 4.640 -0.001 0.000 0.191 72 D C 2.146 178.448 176.300 0.003 0.000 0.997 72 D CA 1.842 55.853 54.000 0.018 0.000 0.834 72 D CB -0.221 40.604 40.800 0.041 0.000 0.956 72 D HN 0.364 nan 8.370 nan 0.000 0.448 73 A N 0.371 123.199 122.820 0.014 0.000 1.940 73 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 73 A C 2.357 179.926 177.584 -0.025 0.000 1.176 73 A CA 2.469 54.503 52.037 -0.005 0.000 0.631 73 A CB -1.046 17.954 19.000 -0.000 0.000 0.814 73 A HN 0.324 nan 8.150 nan 0.000 0.446 74 A N -0.510 122.305 122.820 -0.007 0.000 1.877 74 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 74 A C 2.247 179.787 177.584 -0.074 0.000 1.186 74 A CA 1.891 53.918 52.037 -0.017 0.000 0.620 74 A CB -1.052 17.989 19.000 0.069 0.000 0.822 74 A HN 0.420 nan 8.150 nan 0.000 0.443 75 V N 0.025 119.890 119.914 -0.082 0.000 2.287 75 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 75 V C 2.646 178.639 176.094 -0.169 0.000 1.053 75 V CA 2.380 64.587 62.300 -0.155 0.000 1.027 75 V CB -0.872 30.895 31.823 -0.092 0.000 0.646 75 V HN 0.530 nan 8.190 nan 0.000 0.447 76 R N 0.075 120.518 120.500 -0.095 0.000 2.105 76 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 76 R C 2.476 178.724 176.300 -0.087 0.000 1.135 76 R CA 1.445 57.499 56.100 -0.077 0.000 0.967 76 R CB -0.843 29.433 30.300 -0.041 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.442 77 G N 1.084 109.833 108.800 -0.085 0.000 2.418 77 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 77 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 77 G C 1.434 176.271 174.900 -0.106 0.000 1.158 77 G CA 0.606 45.658 45.100 -0.080 0.000 0.771 77 G HN 0.168 nan 8.290 nan 0.000 0.545 78 I N 0.443 120.914 120.570 -0.164 0.000 2.179 78 I HA -0.130 4.039 4.170 -0.001 0.000 0.242 78 I C 2.602 178.603 176.117 -0.193 0.000 1.088 78 I CA 0.778 61.949 61.300 -0.216 0.000 1.357 78 I CB -0.144 37.598 38.000 -0.430 0.000 1.051 78 I HN 0.114 nan 8.210 nan 0.000 0.409 79 L N -0.063 121.036 121.223 -0.207 0.000 2.265 79 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 79 L C 2.389 179.223 176.870 -0.061 0.000 1.117 79 L CA 1.038 55.805 54.840 -0.122 0.000 0.782 79 L CB -0.527 41.475 42.059 -0.095 0.000 0.914 79 L HN 0.189 nan 8.230 nan 0.000 0.441 80 R N -0.597 119.867 120.500 -0.060 0.000 2.280 80 R HA 0.052 4.391 4.340 -0.001 0.000 0.195 80 R C 0.664 176.947 176.300 -0.030 0.000 0.935 80 R CA -0.110 55.968 56.100 -0.036 0.000 1.033 80 R CB -0.015 30.263 30.300 -0.036 0.000 0.964 80 R HN 0.217 nan 8.270 nan 0.000 0.489 81 N N 0.952 119.630 118.700 -0.037 0.000 2.408 81 N HA 0.073 4.812 4.740 -0.001 0.000 0.257 81 N C 0.492 175.996 175.510 -0.011 0.000 1.064 81 N CA 0.070 53.105 53.050 -0.025 0.000 0.952 81 N CB 1.664 40.132 38.487 -0.032 0.000 1.093 81 N HN 0.039 nan 8.380 nan 0.000 0.490 82 A N 4.450 127.268 122.820 -0.004 0.000 1.978 82 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 82 A C 1.904 179.493 177.584 0.009 0.000 1.170 82 A CA 1.495 53.534 52.037 0.003 0.000 0.636 82 A CB -0.021 18.980 19.000 0.002 0.000 0.810 82 A HN 0.681 nan 8.150 nan 0.000 0.448 83 K N -0.714 119.690 120.400 0.008 0.000 2.262 83 K HA 0.267 4.586 4.320 -0.001 0.000 0.200 83 K C 1.632 178.245 176.600 0.022 0.000 1.049 83 K CA 0.532 56.828 56.287 0.014 0.000 0.979 83 K CB -0.093 32.415 32.500 0.013 0.000 0.773 83 K HN 0.490 nan 8.250 nan 0.000 0.474 84 L N 0.010 121.243 121.223 0.017 0.000 2.168 84 L HA 0.050 4.390 4.340 -0.001 0.000 0.203 84 L C 2.277 179.189 176.870 0.070 0.000 1.078 84 L CA 0.633 55.492 54.840 0.031 0.000 0.780 84 L CB -0.302 41.755 42.059 -0.004 0.000 0.939 84 L HN 0.063 nan 8.230 nan 0.000 0.451 85 K N 0.789 121.216 120.400 0.045 0.000 2.034 85 K HA -0.205 4.114 4.320 -0.001 0.000 0.214 85 K C -0.577 176.100 176.600 0.129 0.000 1.051 85 K CA 2.048 58.382 56.287 0.079 0.000 0.931 85 K CB -0.813 31.710 32.500 0.038 0.000 0.715 85 K HN 0.157 nan 8.250 nan 0.000 0.446 86 P HA -0.124 nan 4.420 nan 0.000 0.216 86 P C 1.419 178.771 177.300 0.087 0.000 1.153 86 P CA 1.068 64.212 63.100 0.073 0.000 0.848 86 P CB -0.003 31.724 31.700 0.043 0.000 0.787 87 V N -1.115 118.857 119.914 0.097 0.000 2.307 87 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 87 V C 2.456 178.638 176.094 0.146 0.000 1.045 87 V CA 1.717 64.078 62.300 0.100 0.000 1.024 87 V CB -1.654 30.221 31.823 0.086 0.000 0.651 87 V HN -0.013 nan 8.190 nan 0.000 0.449 88 Y N 1.541 121.874 120.300 0.055 0.000 2.151 88 Y HA -0.283 4.265 4.550 -0.003 0.000 0.284 88 Y C 2.333 178.268 175.900 0.058 0.000 1.166 88 Y CA 2.145 60.283 58.100 0.064 0.000 1.163 88 Y CB -0.308 38.179 38.460 0.044 0.000 0.974 88 Y HN 0.301 nan 8.280 nan 0.000 0.511 89 D N -0.968 119.517 120.400 0.142 0.000 2.178 89 D HA -0.146 4.493 4.640 -0.001 0.000 0.202 89 D C 2.390 178.692 176.300 0.002 0.000 0.974 89 D CA 1.512 55.547 54.000 0.060 0.000 0.841 89 D CB -0.399 40.458 40.800 0.095 0.000 0.953 89 D HN 0.485 nan 8.370 nan 0.000 0.478 90 S N -0.513 115.203 115.700 0.026 0.000 2.481 90 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 90 S C 1.037 175.662 174.600 0.041 0.000 0.996 90 S CA -0.013 58.206 58.200 0.032 0.000 0.942 90 S CB -0.235 62.991 63.200 0.043 0.000 0.768 90 S HN 0.095 nan 8.310 nan 0.000 0.520 91 L N 2.804 124.023 121.223 -0.005 0.000 2.439 91 L HA 0.374 4.713 4.340 -0.001 0.000 0.259 91 L C 0.662 177.490 176.870 -0.070 0.000 1.129 91 L CA -0.932 53.915 54.840 0.012 0.000 0.803 91 L CB 0.407 42.447 42.059 -0.032 0.000 1.161 91 L HN 0.366 nan 8.230 nan 0.000 0.462 92 D N 0.856 121.221 120.400 -0.059 0.000 2.398 92 D HA 0.109 4.748 4.640 -0.001 0.000 0.247 92 D C 0.754 176.956 176.300 -0.164 0.000 1.227 92 D CA -0.156 53.783 54.000 -0.102 0.000 0.980 92 D CB 1.390 42.124 40.800 -0.109 0.000 1.106 92 D HN 0.562 nan 8.370 nan 0.000 0.493 93 A N 0.569 123.306 122.820 -0.137 0.000 1.940 93 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 93 A C 2.360 179.832 177.584 -0.186 0.000 1.176 93 A CA 1.503 53.464 52.037 -0.125 0.000 0.631 93 A CB -0.864 18.108 19.000 -0.046 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.446 94 V N -0.061 119.668 119.914 -0.308 0.000 2.270 94 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 94 V C 2.588 178.343 176.094 -0.566 0.000 1.043 94 V CA 2.185 64.121 62.300 -0.606 0.000 1.014 94 V CB -0.828 30.512 31.823 -0.806 0.000 0.645 94 V HN 0.533 nan 8.190 nan 0.000 0.447 95 R N -0.193 120.040 120.500 -0.444 0.000 2.127 95 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 95 R C 2.481 178.622 176.300 -0.266 0.000 1.134 95 R CA 1.433 57.308 56.100 -0.376 0.000 0.975 95 R CB -0.380 29.798 30.300 -0.204 0.000 0.865 95 R HN 0.495 nan 8.270 nan 0.000 0.447 96 R N 0.202 120.563 120.500 -0.232 0.000 2.120 96 R HA -0.080 4.260 4.340 -0.001 0.000 0.234 96 R C 2.310 178.588 176.300 -0.036 0.000 1.123 96 R CA 1.290 57.277 56.100 -0.187 0.000 0.975 96 R CB -0.305 29.771 30.300 -0.373 0.000 0.866 96 R HN 0.215 nan 8.270 nan 0.000 0.446 97 A N 1.222 123.968 122.820 -0.123 0.000 1.930 97 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 97 A C 2.357 179.854 177.584 -0.145 0.000 1.175 97 A CA 1.547 53.547 52.037 -0.061 0.000 0.627 97 A CB -0.517 18.521 19.000 0.063 0.000 0.815 97 A HN 0.381 nan 8.150 nan 0.000 0.443 98 A N -0.133 122.467 122.820 -0.367 0.000 1.933 98 A HA 0.169 4.488 4.320 -0.001 0.000 0.218 98 A C 2.453 179.857 177.584 -0.300 0.000 1.175 98 A CA 1.961 53.670 52.037 -0.546 0.000 0.628 98 A CB -0.867 17.335 19.000 -1.329 0.000 0.814 98 A HN 1.003 nan 8.150 nan 0.000 0.444 99 A N -0.084 122.697 122.820 -0.065 0.000 1.930 99 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 99 A C 2.083 179.753 177.584 0.144 0.000 1.175 99 A CA 1.415 53.611 52.037 0.266 0.000 0.627 99 A CB -0.551 18.704 19.000 0.424 0.000 0.815 99 A HN 0.489 nan 8.150 nan 0.000 0.443 100 I N 0.015 120.652 120.570 0.112 0.000 2.286 100 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 100 I C 2.498 178.656 176.117 0.068 0.000 1.115 100 I CA 1.257 62.598 61.300 0.068 0.000 1.392 100 I CB -0.403 37.618 38.000 0.035 0.000 1.065 100 I HN 0.405 nan 8.210 nan 0.000 0.418 101 N N 1.383 120.104 118.700 0.035 0.000 2.069 101 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 101 N C 1.965 177.548 175.510 0.121 0.000 1.031 101 N CA 1.778 54.867 53.050 0.065 0.000 0.852 101 N CB -0.119 38.398 38.487 0.050 0.000 1.018 101 N HN 0.263 nan 8.380 nan 0.000 0.423 102 M N -0.014 119.617 119.600 0.051 0.000 2.080 102 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 102 M C 2.209 178.460 176.300 -0.082 0.000 1.068 102 M CA 1.240 56.480 55.300 -0.101 0.000 1.109 102 M CB -0.214 32.226 32.600 -0.267 0.000 1.342 102 M HN -0.035 nan 8.290 nan 0.000 0.405 103 V N -0.293 119.609 119.914 -0.020 0.000 2.358 103 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 103 V C 2.089 178.215 176.094 0.054 0.000 1.047 103 V CA 1.769 64.058 62.300 -0.019 0.000 1.035 103 V CB -0.788 31.021 31.823 -0.024 0.000 0.658 103 V HN 0.378 nan 8.190 nan 0.000 0.452 104 F N 0.632 120.567 119.950 -0.024 0.000 2.161 104 F HA -0.239 4.287 4.527 -0.002 0.000 0.300 104 F C 2.516 178.337 175.800 0.034 0.000 1.089 104 F CA 2.354 60.363 58.000 0.016 0.000 1.282 104 F CB -0.113 38.917 39.000 0.050 0.000 1.010 104 F HN 0.147 nan 8.300 nan 0.000 0.485 105 Q N 0.003 119.986 119.800 0.305 0.000 2.089 105 Q HA -0.131 4.208 4.340 -0.001 0.000 0.195 105 Q C 1.960 178.011 176.000 0.084 0.000 0.963 105 Q CA 1.695 57.637 55.803 0.232 0.000 0.834 105 Q CB -0.036 28.865 28.738 0.271 0.000 0.906 105 Q HN 0.617 nan 8.270 nan 0.000 0.452 106 M N -2.286 117.313 119.600 -0.002 0.000 2.306 106 M HA 0.402 4.881 4.480 -0.001 0.000 0.292 106 M C 0.329 176.599 176.300 -0.050 0.000 1.018 106 M CA 0.505 55.785 55.300 -0.033 0.000 1.007 106 M CB 1.419 33.963 32.600 -0.093 0.000 1.510 106 M HN 0.104 nan 8.290 nan 0.000 0.537 107 G N 2.663 111.425 108.800 -0.064 0.000 2.733 107 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.686 107 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.686 107 G C -0.055 174.805 174.900 -0.067 0.000 1.373 107 G CA 0.139 45.199 45.100 -0.067 0.000 0.838 107 G HN 0.774 nan 8.290 nan 0.000 0.588 108 E N -0.436 119.728 120.200 -0.060 0.000 2.150 108 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 108 E C 2.190 178.769 176.600 -0.035 0.000 0.985 108 E CA 2.100 58.467 56.400 -0.054 0.000 0.814 108 E CB -0.196 29.473 29.700 -0.053 0.000 0.752 108 E HN 0.551 nan 8.360 nan 0.000 0.466 109 T N 0.224 114.763 114.554 -0.024 0.000 2.701 109 T HA -0.046 4.303 4.350 -0.001 0.000 0.263 109 T C 1.766 176.479 174.700 0.021 0.000 1.040 109 T CA 1.228 63.327 62.100 -0.002 0.000 1.147 109 T CB -0.808 68.059 68.868 -0.001 0.000 0.865 109 T HN 0.466 nan 8.240 nan 0.000 0.426 110 G N 1.581 110.390 108.800 0.016 0.000 2.599 110 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 110 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 110 G C 1.701 176.642 174.900 0.068 0.000 1.193 110 G CA 1.423 46.554 45.100 0.053 0.000 0.778 110 G HN 0.437 nan 8.290 nan 0.000 0.589 111 V N 1.730 121.592 119.914 -0.088 0.000 2.295 111 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 111 V C 3.365 179.468 176.094 0.014 0.000 1.049 111 V CA 2.052 64.229 62.300 -0.205 0.000 1.024 111 V CB -1.132 30.548 31.823 -0.239 0.000 0.648 111 V HN 0.532 nan 8.190 nan 0.000 0.447 112 A N 0.736 123.571 122.820 0.026 0.000 1.997 112 A HA -0.185 4.135 4.320 -0.001 0.000 0.221 112 A C 2.277 179.921 177.584 0.101 0.000 1.172 112 A CA 2.006 54.072 52.037 0.049 0.000 0.645 112 A CB -1.094 17.918 19.000 0.020 0.000 0.813 112 A HN 0.598 nan 8.150 nan 0.000 0.454 113 G N -2.441 106.455 108.800 0.160 0.000 2.744 113 G HA2 0.118 4.077 3.960 -0.001 0.000 0.211 113 G HA3 0.118 4.077 3.960 -0.001 0.000 0.211 113 G C 0.437 175.425 174.900 0.146 0.000 1.143 113 G CA 0.047 45.230 45.100 0.137 0.000 0.788 113 G HN 0.375 nan 8.290 nan 0.000 0.534 114 F N 2.071 122.001 119.950 -0.034 0.000 2.913 114 F HA 0.222 4.748 4.527 -0.003 0.000 0.293 114 F C 2.073 177.851 175.800 -0.037 0.000 1.223 114 F CA -0.505 57.474 58.000 -0.034 0.000 1.393 114 F CB -0.537 38.427 39.000 -0.061 0.000 1.102 114 F HN -0.056 nan 8.300 nan 0.000 0.524 115 T N -0.404 114.204 114.554 0.090 0.000 2.592 115 T HA -0.296 4.053 4.350 -0.001 0.000 0.267 115 T C 2.036 176.751 174.700 0.025 0.000 1.060 115 T CA 2.023 64.150 62.100 0.044 0.000 1.167 115 T CB -0.135 68.740 68.868 0.013 0.000 0.863 115 T HN 0.337 nan 8.240 nan 0.000 0.431 116 N N 1.091 119.793 118.700 0.004 0.000 2.104 116 N HA -0.060 4.679 4.740 -0.001 0.000 0.190 116 N C 2.201 177.712 175.510 0.002 0.000 1.024 116 N CA 1.339 54.385 53.050 -0.008 0.000 0.853 116 N CB -0.610 37.861 38.487 -0.026 0.000 1.008 116 N HN 0.340 nan 8.380 nan 0.000 0.424 117 S N 1.480 117.203 115.700 0.038 0.000 2.382 117 S HA 0.025 4.494 4.470 -0.001 0.000 0.228 117 S C 2.205 176.798 174.600 -0.012 0.000 1.027 117 S CA 0.548 58.771 58.200 0.039 0.000 0.991 117 S CB -0.296 62.987 63.200 0.139 0.000 0.823 117 S HN 0.238 nan 8.310 nan 0.000 0.469 118 L N 1.096 122.326 121.223 0.012 0.000 2.012 118 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 118 L C 2.796 179.650 176.870 -0.026 0.000 1.073 118 L CA 1.513 56.345 54.840 -0.014 0.000 0.748 118 L CB -0.481 41.588 42.059 0.018 0.000 0.891 118 L HN 0.266 nan 8.230 nan 0.000 0.431 119 R N 0.153 120.640 120.500 -0.023 0.000 2.081 119 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 119 R C 2.334 178.593 176.300 -0.068 0.000 1.131 119 R CA 1.530 57.608 56.100 -0.037 0.000 0.960 119 R CB -0.131 30.151 30.300 -0.031 0.000 0.856 119 R HN 0.286 nan 8.270 nan 0.000 0.436 120 M N 0.248 119.806 119.600 -0.069 0.000 2.175 120 M HA -0.147 4.332 4.480 -0.001 0.000 0.264 120 M C 2.163 178.370 176.300 -0.156 0.000 1.063 120 M CA 1.452 56.690 55.300 -0.104 0.000 1.119 120 M CB -0.115 32.441 32.600 -0.073 0.000 1.377 120 M HN 0.178 nan 8.290 nan 0.000 0.415 121 L N -0.282 120.877 121.223 -0.107 0.000 2.046 121 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 121 L C 2.657 179.450 176.870 -0.128 0.000 1.077 121 L CA 1.437 56.235 54.840 -0.071 0.000 0.747 121 L CB -0.688 41.353 42.059 -0.030 0.000 0.896 121 L HN 0.393 nan 8.230 nan 0.000 0.432 122 Q N 0.112 119.862 119.800 -0.083 0.000 2.181 122 Q HA -0.250 4.090 4.340 -0.001 0.000 0.205 122 Q C 1.943 177.858 176.000 -0.141 0.000 0.980 122 Q CA 1.520 57.282 55.803 -0.069 0.000 0.862 122 Q CB 0.065 28.783 28.738 -0.034 0.000 0.905 122 Q HN 0.543 nan 8.270 nan 0.000 0.429 123 Q N -0.206 119.476 119.800 -0.197 0.000 2.403 123 Q HA 0.030 4.369 4.340 -0.001 0.000 0.203 123 Q C -0.425 175.340 176.000 -0.392 0.000 0.932 123 Q CA 0.285 55.953 55.803 -0.226 0.000 0.945 123 Q CB 0.470 29.099 28.738 -0.182 0.000 1.045 123 Q HN 0.255 nan 8.270 nan 0.000 0.511 124 K N 0.142 120.132 120.400 -0.683 0.000 3.192 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.278 124 K C -0.611 175.197 176.600 -1.320 0.000 1.164 124 K CA 0.527 55.952 56.287 -1.437 0.000 0.816 124 K CB -1.450 30.485 32.500 -0.941 0.000 1.256 124 K HN 0.217 nan 8.250 nan 0.000 0.497 125 R N 0.582 120.620 120.500 -0.770 0.000 2.870 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.254 125 R C 0.737 176.894 176.300 -0.238 0.000 1.392 125 R CA -0.321 55.528 56.100 -0.419 0.000 1.322 125 R CB -0.197 29.966 30.300 -0.228 0.000 1.205 125 R HN 0.269 nan 8.270 nan 0.000 0.597 126 W N 0.886 122.190 121.300 0.007 0.000 2.333 126 W HA -0.165 4.495 4.660 0.000 0.000 0.316 126 W C 1.274 177.808 176.519 0.025 0.000 1.215 126 W CA 0.563 57.921 57.345 0.022 0.000 1.278 126 W CB -0.188 29.296 29.460 0.039 0.000 1.154 126 W HN 0.372 nan 8.180 nan 0.000 0.486 127 D N 0.383 120.920 120.400 0.228 0.000 2.117 127 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 127 D C 1.817 178.170 176.300 0.090 0.000 0.987 127 D CA 1.691 55.774 54.000 0.139 0.000 0.829 127 D CB -0.505 40.352 40.800 0.094 0.000 0.961 127 D HN 0.307 nan 8.370 nan 0.000 0.460 128 E N 0.396 120.628 120.200 0.053 0.000 2.077 128 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 128 E C 2.094 178.713 176.600 0.031 0.000 0.989 128 E CA 1.067 57.480 56.400 0.021 0.000 0.800 128 E CB -0.104 29.588 29.700 -0.014 0.000 0.746 128 E HN 0.234 nan 8.360 nan 0.000 0.452 129 A N 1.518 124.369 122.820 0.051 0.000 1.933 129 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 129 A C 2.408 180.044 177.584 0.086 0.000 1.175 129 A CA 1.572 53.640 52.037 0.052 0.000 0.628 129 A CB -0.646 18.389 19.000 0.059 0.000 0.814 129 A HN 0.290 nan 8.150 nan 0.000 0.444 130 A N -0.549 122.345 122.820 0.124 0.000 1.908 130 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 130 A C 2.245 179.867 177.584 0.063 0.000 1.181 130 A CA 1.874 53.990 52.037 0.131 0.000 0.627 130 A CB -0.934 18.151 19.000 0.141 0.000 0.818 130 A HN 0.379 nan 8.150 nan 0.000 0.445 131 V N 1.054 120.988 119.914 0.034 0.000 2.307 131 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 131 V C 2.524 178.604 176.094 -0.023 0.000 1.045 131 V CA 2.129 64.421 62.300 -0.014 0.000 1.024 131 V CB -0.879 30.940 31.823 -0.008 0.000 0.651 131 V HN 0.754 nan 8.190 nan 0.000 0.449 132 N N 0.174 118.879 118.700 0.009 0.000 2.166 132 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 132 N C 1.872 177.418 175.510 0.060 0.000 1.019 132 N CA 1.337 54.394 53.050 0.012 0.000 0.856 132 N CB -0.069 38.426 38.487 0.014 0.000 0.993 132 N HN 0.433 nan 8.380 nan 0.000 0.426 133 L N 0.785 122.090 121.223 0.136 0.000 2.131 133 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 133 L C 2.515 179.549 176.870 0.273 0.000 1.092 133 L CA 1.089 56.126 54.840 0.328 0.000 0.759 133 L CB -0.373 41.947 42.059 0.435 0.000 0.903 133 L HN 0.162 nan 8.230 nan 0.000 0.435 134 A N -0.409 122.385 122.820 -0.043 0.000 2.067 134 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 134 A C 1.332 178.734 177.584 -0.304 0.000 1.158 134 A CA 0.830 52.565 52.037 -0.503 0.000 0.661 134 A CB -0.266 18.205 19.000 -0.882 0.000 0.801 134 A HN 0.275 nan 8.150 nan 0.000 0.452 135 K N 1.820 122.162 120.400 -0.097 0.000 2.480 135 K HA 0.222 4.541 4.320 -0.001 0.000 0.241 135 K C -0.575 176.033 176.600 0.012 0.000 1.261 135 K CA 0.302 56.564 56.287 -0.041 0.000 1.193 135 K CB -0.295 32.175 32.500 -0.050 0.000 1.598 135 K HN 0.511 nan 8.250 nan 0.000 0.278 136 S N -1.062 114.707 115.700 0.114 0.000 2.570 136 S HA 0.265 4.734 4.470 -0.001 0.000 0.270 136 S C 0.571 175.324 174.600 0.255 0.000 1.149 136 S CA -1.167 57.134 58.200 0.169 0.000 0.837 136 S CB 2.076 65.482 63.200 0.343 0.000 1.124 136 S HN 0.506 nan 8.310 nan 0.000 0.465 137 R N 0.098 120.730 120.500 0.220 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 137 R C 1.875 178.361 176.300 0.311 0.000 1.136 137 R CA 2.207 58.438 56.100 0.217 0.000 0.959 137 R CB -0.571 29.835 30.300 0.178 0.000 0.856 137 R HN 0.787 nan 8.270 nan 0.000 0.437 138 W N 0.663 122.100 121.300 0.229 0.000 2.302 138 W HA -0.325 4.334 4.660 -0.000 0.000 0.320 138 W C 1.877 178.535 176.519 0.231 0.000 1.241 138 W CA 2.027 59.520 57.345 0.246 0.000 1.264 138 W CB -1.002 28.674 29.460 0.358 0.000 1.154 138 W HN 0.240 nan 8.180 nan 0.000 0.483 139 Y N 1.477 121.782 120.300 0.008 0.000 2.200 139 Y HA -0.201 4.348 4.550 -0.001 0.000 0.290 139 Y C 2.206 178.028 175.900 -0.129 0.000 1.137 139 Y CA 2.697 60.644 58.100 -0.256 0.000 1.163 139 Y CB -0.960 37.443 38.460 -0.095 0.000 0.988 139 Y HN 0.019 nan 8.280 nan 0.000 0.518 140 N N -0.571 118.207 118.700 0.130 0.000 2.188 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 140 N C 1.665 177.141 175.510 -0.056 0.000 1.018 140 N CA 1.405 54.471 53.050 0.027 0.000 0.858 140 N CB -0.075 38.474 38.487 0.104 0.000 0.989 140 N HN 0.358 nan 8.380 nan 0.000 0.426 141 Q N -0.451 119.340 119.800 -0.015 0.000 2.096 141 Q HA 0.041 4.380 4.340 -0.001 0.000 0.197 141 Q C 0.564 176.522 176.000 -0.070 0.000 0.964 141 Q CA 1.158 56.951 55.803 -0.016 0.000 0.838 141 Q CB -0.197 28.572 28.738 0.052 0.000 0.906 141 Q HN 0.445 nan 8.270 nan 0.000 0.444 142 T N -1.549 112.927 114.554 -0.130 0.000 3.466 142 T HA 0.284 4.634 4.350 -0.001 0.000 0.297 142 T C -2.242 172.250 174.700 -0.346 0.000 1.640 142 T CA -1.586 60.414 62.100 -0.166 0.000 1.631 142 T CB 1.263 70.096 68.868 -0.058 0.000 0.928 142 T HN -0.087 nan 8.240 nan 0.000 0.688 143 P HA -0.113 nan 4.420 nan 0.000 0.215 143 P C 1.247 178.276 177.300 -0.452 0.000 1.153 143 P CA 1.155 63.861 63.100 -0.656 0.000 0.853 143 P CB 0.216 31.543 31.700 -0.622 0.000 0.788 144 N N -0.116 118.420 118.700 -0.274 0.000 2.120 144 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 144 N C 2.051 177.461 175.510 -0.167 0.000 1.024 144 N CA 0.986 53.922 53.050 -0.191 0.000 0.852 144 N CB -0.733 37.673 38.487 -0.135 0.000 1.003 144 N HN 0.227 nan 8.380 nan 0.000 0.424 145 R N 0.966 121.380 120.500 -0.143 0.000 2.075 145 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 145 R C 2.069 178.316 176.300 -0.088 0.000 1.126 145 R CA 1.296 57.359 56.100 -0.062 0.000 0.963 145 R CB -0.227 30.090 30.300 0.027 0.000 0.858 145 R HN 0.136 nan 8.270 nan 0.000 0.435 146 A N 1.423 124.045 122.820 -0.330 0.000 1.892 146 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 146 A C 2.071 179.529 177.584 -0.209 0.000 1.188 146 A CA 1.892 53.544 52.037 -0.642 0.000 0.631 146 A CB -0.469 17.863 19.000 -1.113 0.000 0.822 146 A HN 0.381 nan 8.150 nan 0.000 0.447 147 K N -0.797 119.526 120.400 -0.127 0.000 2.103 147 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 147 K C 2.375 178.983 176.600 0.014 0.000 1.048 147 K CA 1.616 57.910 56.287 0.012 0.000 0.930 147 K CB -0.171 32.311 32.500 -0.030 0.000 0.716 147 K HN 0.424 nan 8.250 nan 0.000 0.444 148 R N 0.071 120.545 120.500 -0.044 0.000 2.073 148 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 148 R C 2.269 178.644 176.300 0.126 0.000 1.134 148 R CA 1.433 57.486 56.100 -0.079 0.000 0.952 148 R CB -0.434 29.667 30.300 -0.331 0.000 0.850 148 R HN 0.029 nan 8.270 nan 0.000 0.433 149 V N 1.426 121.473 119.914 0.222 0.000 2.343 149 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 149 V C 2.268 178.524 176.094 0.269 0.000 1.051 149 V CA 1.707 64.177 62.300 0.283 0.000 1.036 149 V CB -0.369 31.742 31.823 0.481 0.000 0.654 149 V HN 0.290 nan 8.190 nan 0.000 0.451 150 I N -0.180 120.599 120.570 0.348 0.000 2.286 150 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 150 I C 2.502 178.766 176.117 0.246 0.000 1.115 150 I CA 1.739 63.269 61.300 0.383 0.000 1.392 150 I CB -0.549 37.628 38.000 0.295 0.000 1.065 150 I HN 0.302 nan 8.210 nan 0.000 0.418 151 T N -0.091 114.550 114.554 0.145 0.000 2.821 151 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 151 T C 1.888 176.609 174.700 0.035 0.000 1.046 151 T CA 1.829 63.979 62.100 0.083 0.000 1.139 151 T CB -0.214 68.683 68.868 0.049 0.000 0.871 151 T HN 0.369 nan 8.240 nan 0.000 0.454 152 T N 1.496 116.061 114.554 0.019 0.000 2.788 152 T HA -0.021 4.328 4.350 -0.001 0.000 0.268 152 T C 1.491 176.063 174.700 -0.213 0.000 1.044 152 T CA 0.939 62.956 62.100 -0.138 0.000 1.139 152 T CB -0.389 68.372 68.868 -0.179 0.000 0.867 152 T HN 0.273 nan 8.240 nan 0.000 0.454 153 F N 1.151 121.057 119.950 -0.074 0.000 2.206 153 F HA 0.165 4.692 4.527 -0.001 0.000 0.298 153 F C 2.536 178.213 175.800 -0.206 0.000 1.090 153 F CA 0.468 58.395 58.000 -0.121 0.000 1.323 153 F CB -0.321 38.717 39.000 0.063 0.000 1.028 153 F HN -0.037 nan 8.300 nan 0.000 0.492 154 R N -0.163 120.406 120.500 0.114 0.000 2.075 154 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 154 R C 2.130 178.364 176.300 -0.110 0.000 1.126 154 R CA 2.052 58.193 56.100 0.070 0.000 0.963 154 R CB -0.339 30.028 30.300 0.112 0.000 0.858 154 R HN 0.401 nan 8.270 nan 0.000 0.435 155 T N -4.693 109.772 114.554 -0.150 0.000 3.023 155 T HA 0.196 4.545 4.350 -0.001 0.000 0.249 155 T C 1.311 175.837 174.700 -0.291 0.000 1.050 155 T CA 0.579 62.573 62.100 -0.177 0.000 1.088 155 T CB 0.690 69.499 68.868 -0.099 0.000 0.946 155 T HN 0.375 nan 8.240 nan 0.000 0.480 156 G N 1.707 110.281 108.800 -0.377 0.000 2.143 156 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.248 156 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.248 156 G C 0.245 174.914 174.900 -0.385 0.000 0.991 156 G CA 0.749 45.586 45.100 -0.438 0.000 0.689 156 G HN 1.243 nan 8.290 nan 0.000 0.522 157 T N -4.406 109.955 114.554 -0.321 0.000 2.888 157 T HA 0.592 4.942 4.350 -0.001 0.000 0.288 157 T C 0.278 174.827 174.700 -0.252 0.000 1.063 157 T CA -0.533 61.408 62.100 -0.266 0.000 1.010 157 T CB 1.392 70.209 68.868 -0.084 0.000 1.214 157 T HN 0.323 nan 8.240 nan 0.000 0.533 158 W N 0.386 121.685 121.300 -0.002 0.000 3.305 158 W HA 0.270 4.929 4.660 -0.001 0.000 0.392 158 W C 0.765 177.346 176.519 0.104 0.000 1.121 158 W CA -0.624 56.754 57.345 0.055 0.000 1.909 158 W CB 0.107 29.580 29.460 0.021 0.000 1.065 158 W HN 0.722 nan 8.180 nan 0.000 0.714 159 D N 0.763 121.299 120.400 0.227 0.000 2.182 159 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 159 D C 2.193 178.573 176.300 0.133 0.000 0.986 159 D CA 1.537 55.630 54.000 0.155 0.000 0.847 159 D CB -0.411 40.435 40.800 0.076 0.000 0.942 159 D HN 0.230 nan 8.370 nan 0.000 0.467 160 A N -0.432 122.469 122.820 0.136 0.000 2.121 160 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 160 A C 1.228 178.703 177.584 -0.181 0.000 1.154 160 A CA 0.737 52.752 52.037 -0.037 0.000 0.679 160 A CB -0.507 18.430 19.000 -0.104 0.000 0.795 160 A HN 0.252 nan 8.150 nan 0.000 0.458 161 Y N -0.374 119.992 120.300 0.110 0.000 2.485 161 Y HA 0.281 4.830 4.550 -0.002 0.000 0.260 161 Y C 0.816 176.741 175.900 0.042 0.000 1.173 161 Y CA -0.020 58.128 58.100 0.081 0.000 1.252 161 Y CB 0.244 38.772 38.460 0.113 0.000 1.123 161 Y HN 0.144 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.488 120.400 0.147 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543