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 1ydz_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 H N 1.000 120.041 119.070 -0.049 0.000 2.421 2 H HA 0.559 5.116 4.556 0.002 0.000 0.241 2 H C -1.211 174.089 175.328 -0.047 0.000 1.428 2 H CA -0.265 55.758 56.048 -0.042 0.000 1.136 2 H CB 0.287 30.029 29.762 -0.032 0.000 1.612 2 H HN 0.336 nan 8.280 nan 0.000 0.537 3 L N 2.273 123.374 121.223 -0.203 0.000 2.305 3 L HA 0.124 4.465 4.340 0.002 0.000 0.281 3 L C 0.614 177.320 176.870 -0.274 0.000 1.085 3 L CA -0.117 54.591 54.840 -0.221 0.000 0.813 3 L CB 1.457 43.419 42.059 -0.161 0.000 1.157 3 L HN 0.334 nan 8.230 nan 0.000 0.436 4 T N 5.920 120.317 114.554 -0.262 0.000 2.930 4 T HA 0.064 4.415 4.350 0.002 0.000 0.306 4 T C -1.548 173.068 174.700 -0.140 0.000 1.045 4 T CA -0.901 61.074 62.100 -0.209 0.000 1.134 4 T CB 0.862 69.636 68.868 -0.156 0.000 0.961 4 T HN 0.461 nan 8.240 nan 0.000 0.545 5 P HA -0.176 nan 4.420 nan 0.000 0.217 5 P C 1.214 178.469 177.300 -0.074 0.000 1.158 5 P CA 1.328 64.379 63.100 -0.082 0.000 0.887 5 P CB 0.226 31.889 31.700 -0.062 0.000 0.792 6 E N -0.276 119.882 120.200 -0.071 0.000 2.077 6 E HA -0.168 4.183 4.350 0.002 0.000 0.193 6 E C 2.076 178.635 176.600 -0.068 0.000 0.989 6 E CA 1.135 57.500 56.400 -0.059 0.000 0.800 6 E CB -0.664 29.005 29.700 -0.052 0.000 0.746 6 E HN 0.433 nan 8.360 nan 0.000 0.452 7 E N 0.466 120.612 120.200 -0.090 0.000 2.150 7 E HA -0.121 4.230 4.350 0.002 0.000 0.193 7 E C 1.827 178.355 176.600 -0.120 0.000 0.985 7 E CA 0.622 56.961 56.400 -0.102 0.000 0.814 7 E CB 0.014 29.641 29.700 -0.121 0.000 0.752 7 E HN 0.119 nan 8.360 nan 0.000 0.466 8 K N 0.299 120.627 120.400 -0.119 0.000 2.211 8 K HA -0.063 4.258 4.320 0.002 0.000 0.203 8 K C 2.287 178.828 176.600 -0.098 0.000 1.050 8 K CA 0.848 57.059 56.287 -0.126 0.000 0.945 8 K CB 0.019 32.449 32.500 -0.117 0.000 0.732 8 K HN -0.069 nan 8.250 nan 0.000 0.451 9 S N 0.104 115.763 115.700 -0.067 0.000 2.406 9 S HA 0.007 4.478 4.470 0.002 0.000 0.224 9 S C 1.973 176.564 174.600 -0.015 0.000 1.030 9 S CA 0.813 58.992 58.200 -0.035 0.000 0.958 9 S CB 0.001 63.186 63.200 -0.025 0.000 0.811 9 S HN 0.329 nan 8.310 nan 0.000 0.489 10 A N 1.297 124.102 122.820 -0.025 0.000 1.883 10 A HA -0.011 4.310 4.320 0.002 0.000 0.217 10 A C 2.312 179.929 177.584 0.055 0.000 1.186 10 A CA 1.919 53.961 52.037 0.008 0.000 0.624 10 A CB -1.256 17.739 19.000 -0.009 0.000 0.822 10 A HN 0.436 nan 8.150 nan 0.000 0.444 11 V N -0.531 119.349 119.914 -0.057 0.000 2.233 11 V HA -0.277 3.844 4.120 0.002 0.000 0.247 11 V C 2.748 178.865 176.094 0.038 0.000 1.050 11 V CA 2.633 64.792 62.300 -0.234 0.000 1.010 11 V CB -1.355 30.161 31.823 -0.511 0.000 0.637 11 V HN 0.615 nan 8.190 nan 0.000 0.444 12 T N 0.107 114.657 114.554 -0.007 0.000 2.624 12 T HA -0.271 4.080 4.350 0.002 0.000 0.268 12 T C 1.916 176.710 174.700 0.156 0.000 1.041 12 T CA 2.124 64.263 62.100 0.065 0.000 1.159 12 T CB -0.445 68.422 68.868 -0.001 0.000 0.863 12 T HN 0.598 nan 8.240 nan 0.000 0.434 13 A N 1.092 123.981 122.820 0.115 0.000 1.968 13 A HA 0.128 4.449 4.320 0.002 0.000 0.217 13 A C 2.248 179.898 177.584 0.109 0.000 1.169 13 A CA 0.746 52.845 52.037 0.103 0.000 0.638 13 A CB -0.574 18.461 19.000 0.059 0.000 0.812 13 A HN 0.451 nan 8.150 nan 0.000 0.446 14 L N -1.026 120.276 121.223 0.131 0.000 2.027 14 L HA -0.139 4.202 4.340 0.002 0.000 0.206 14 L C 2.211 179.094 176.870 0.022 0.000 1.074 14 L CA 1.987 56.802 54.840 -0.042 0.000 0.745 14 L CB -1.101 40.968 42.059 0.016 0.000 0.898 14 L HN 0.749 nan 8.230 nan 0.000 0.433 15 W N 1.167 122.528 121.300 0.102 0.000 2.325 15 W HA -0.222 4.439 4.660 0.002 0.000 0.299 15 W C 2.047 178.633 176.519 0.111 0.000 1.215 15 W CA 1.573 59.016 57.345 0.163 0.000 1.244 15 W CB -0.359 29.255 29.460 0.257 0.000 1.140 15 W HN 0.385 nan 8.180 nan 0.000 0.523 16 G N 0.653 109.578 108.800 0.208 0.000 2.469 16 G HA2 -0.297 3.664 3.960 0.002 0.000 0.220 16 G HA3 -0.297 3.664 3.960 0.002 0.000 0.220 16 G C 1.421 176.338 174.900 0.029 0.000 1.136 16 G CA 0.885 46.049 45.100 0.106 0.000 0.759 16 G HN 0.232 nan 8.290 nan 0.000 0.562 17 K N 0.262 120.691 120.400 0.049 0.000 2.458 17 K HA 0.190 4.511 4.320 0.002 0.000 0.194 17 K C 0.128 176.771 176.600 0.071 0.000 1.024 17 K CA -0.193 56.163 56.287 0.115 0.000 1.108 17 K CB 0.825 33.520 32.500 0.325 0.000 0.846 17 K HN 0.180 nan 8.250 nan 0.000 0.518 18 V N 3.039 122.861 119.914 -0.153 0.000 2.555 18 V HA -0.001 4.121 4.120 0.002 0.000 0.286 18 V C 0.587 176.475 176.094 -0.344 0.000 1.044 18 V CA -0.634 61.444 62.300 -0.371 0.000 1.026 18 V CB 0.833 32.086 31.823 -0.951 0.000 0.981 18 V HN 0.240 nan 8.190 nan 0.000 0.480 19 N N 4.798 123.290 118.700 -0.346 0.000 2.663 19 N HA 0.089 4.830 4.740 0.002 0.000 0.250 19 N C 0.919 176.284 175.510 -0.241 0.000 1.129 19 N CA 0.075 52.976 53.050 -0.247 0.000 0.995 19 N CB 1.169 39.532 38.487 -0.208 0.000 1.324 19 N HN 0.439 nan 8.380 nan 0.000 0.512 20 V N 3.147 122.934 119.914 -0.212 0.000 2.250 20 V HA -0.331 3.790 4.120 0.002 0.000 0.253 20 V C 1.542 177.583 176.094 -0.089 0.000 1.065 20 V CA 2.107 64.319 62.300 -0.147 0.000 1.039 20 V CB -0.452 31.328 31.823 -0.073 0.000 0.647 20 V HN 0.556 nan 8.190 nan 0.000 0.446 21 D N -0.579 119.778 120.400 -0.071 0.000 2.108 21 D HA -0.185 4.456 4.640 0.002 0.000 0.190 21 D C 2.279 178.546 176.300 -0.055 0.000 0.995 21 D CA 1.832 55.803 54.000 -0.048 0.000 0.834 21 D CB -0.215 40.560 40.800 -0.041 0.000 0.967 21 D HN 0.565 nan 8.370 nan 0.000 0.446 22 E N -0.174 119.982 120.200 -0.073 0.000 2.023 22 E HA -0.152 4.199 4.350 0.002 0.000 0.196 22 E C 2.337 178.899 176.600 -0.063 0.000 1.003 22 E CA 1.048 57.413 56.400 -0.058 0.000 0.809 22 E CB -0.109 29.558 29.700 -0.055 0.000 0.755 22 E HN 0.096 nan 8.360 nan 0.000 0.449 23 V N 1.096 120.932 119.914 -0.130 0.000 2.287 23 V HA -0.252 3.869 4.120 0.002 0.000 0.248 23 V C 2.404 178.454 176.094 -0.074 0.000 1.053 23 V CA 2.034 64.257 62.300 -0.128 0.000 1.027 23 V CB -1.359 30.315 31.823 -0.247 0.000 0.646 23 V HN 0.440 nan 8.190 nan 0.000 0.447 24 G N 0.422 109.182 108.800 -0.067 0.000 2.599 24 G HA2 -0.278 3.683 3.960 0.002 0.000 0.219 24 G HA3 -0.278 3.683 3.960 0.002 0.000 0.219 24 G C 1.631 176.512 174.900 -0.031 0.000 1.193 24 G CA 1.274 46.354 45.100 -0.034 0.000 0.778 24 G HN 0.627 nan 8.290 nan 0.000 0.589 25 G N -0.198 108.585 108.800 -0.028 0.000 2.432 25 G HA2 -0.096 3.865 3.960 0.002 0.000 0.219 25 G HA3 -0.096 3.865 3.960 0.002 0.000 0.219 25 G C 1.615 176.503 174.900 -0.019 0.000 1.135 25 G CA 1.161 46.249 45.100 -0.020 0.000 0.767 25 G HN 0.540 nan 8.290 nan 0.000 0.550 26 E N -0.074 120.114 120.200 -0.019 0.000 2.170 26 E HA 0.150 4.501 4.350 0.002 0.000 0.191 26 E C 2.794 179.380 176.600 -0.024 0.000 0.981 26 E CA 0.531 56.921 56.400 -0.016 0.000 0.830 26 E CB -0.020 29.683 29.700 0.005 0.000 0.775 26 E HN 0.356 nan 8.360 nan 0.000 0.470 27 A N 0.910 123.714 122.820 -0.026 0.000 1.898 27 A HA -0.135 4.186 4.320 0.002 0.000 0.216 27 A C 2.064 179.640 177.584 -0.014 0.000 1.181 27 A CA 0.936 52.958 52.037 -0.025 0.000 0.620 27 A CB -0.460 18.515 19.000 -0.041 0.000 0.819 27 A HN 0.320 nan 8.150 nan 0.000 0.442 28 L N -0.055 121.155 121.223 -0.022 0.000 2.156 28 L HA 0.113 4.454 4.340 0.002 0.000 0.208 28 L C 2.294 179.141 176.870 -0.038 0.000 1.095 28 L CA 2.043 56.867 54.840 -0.027 0.000 0.770 28 L CB -0.913 41.122 42.059 -0.040 0.000 0.914 28 L HN 0.275 nan 8.230 nan 0.000 0.439 29 G N -0.530 108.251 108.800 -0.031 0.000 2.433 29 G HA2 -0.284 3.677 3.960 0.002 0.000 0.216 29 G HA3 -0.284 3.677 3.960 0.002 0.000 0.216 29 G C 1.762 176.638 174.900 -0.040 0.000 1.186 29 G CA 0.785 45.866 45.100 -0.032 0.000 0.779 29 G HN 0.368 nan 8.290 nan 0.000 0.543 30 R N -0.542 119.933 120.500 -0.042 0.000 2.152 30 R HA 0.073 4.414 4.340 0.002 0.000 0.232 30 R C 2.466 178.745 176.300 -0.034 0.000 1.117 30 R CA 0.730 56.795 56.100 -0.059 0.000 0.981 30 R CB -0.359 29.903 30.300 -0.063 0.000 0.870 30 R HN 0.397 nan 8.270 nan 0.000 0.451 31 L N 0.822 122.057 121.223 0.019 0.000 1.955 31 L HA -0.193 4.149 4.340 0.002 0.000 0.213 31 L C 1.880 178.782 176.870 0.054 0.000 1.072 31 L CA 1.754 56.656 54.840 0.103 0.000 0.755 31 L CB -0.330 41.778 42.059 0.083 0.000 0.888 31 L HN 0.136 nan 8.230 nan 0.000 0.432 32 L N -1.395 119.826 121.223 -0.003 0.000 2.079 32 L HA -0.214 4.127 4.340 0.002 0.000 0.210 32 L C 2.407 179.228 176.870 -0.083 0.000 1.081 32 L CA 1.037 55.862 54.840 -0.025 0.000 0.752 32 L CB -0.711 41.336 42.059 -0.020 0.000 0.896 32 L HN 0.212 nan 8.230 nan 0.000 0.433 33 V N -0.800 119.055 119.914 -0.099 0.000 2.302 33 V HA -0.180 3.941 4.120 0.002 0.000 0.243 33 V C 2.342 178.296 176.094 -0.234 0.000 1.036 33 V CA 1.266 63.487 62.300 -0.132 0.000 1.020 33 V CB 0.114 31.876 31.823 -0.101 0.000 0.657 33 V HN 0.160 nan 8.190 nan 0.000 0.453 34 V N -1.305 118.399 119.914 -0.351 0.000 2.548 34 V HA -0.123 3.998 4.120 0.002 0.000 0.249 34 V C 0.735 176.220 176.094 -1.016 0.000 1.055 34 V CA 1.312 63.198 62.300 -0.689 0.000 1.065 34 V CB -0.595 30.745 31.823 -0.805 0.000 0.681 34 V HN 0.643 nan 8.190 nan 0.000 0.462 35 Y N -0.276 119.771 120.300 -0.422 0.000 2.658 35 Y HA 0.388 4.939 4.550 0.001 0.000 0.362 35 Y C -1.540 173.786 175.900 -0.957 0.000 1.017 35 Y CA -2.966 54.544 58.100 -0.983 0.000 1.134 35 Y CB 0.197 38.083 38.460 -0.957 0.000 1.144 35 Y HN 0.098 nan 8.280 nan 0.000 0.655 36 P HA -0.284 nan 4.420 nan 0.000 0.220 36 P C 1.292 178.563 177.300 -0.048 0.000 1.155 36 P CA 2.411 65.417 63.100 -0.157 0.000 0.880 36 P CB -0.077 31.637 31.700 0.023 0.000 0.790 37 W N 0.746 122.100 121.300 0.090 0.000 2.387 37 W HA -0.139 4.522 4.660 0.001 0.000 0.272 37 W C 1.839 178.385 176.519 0.045 0.000 1.224 37 W CA 1.618 58.985 57.345 0.037 0.000 1.210 37 W CB -2.685 26.790 29.460 0.024 0.000 1.125 37 W HN 0.024 nan 8.180 nan 0.000 0.572 38 T N -1.056 113.483 114.554 -0.025 0.000 3.007 38 T HA -0.171 4.180 4.350 0.002 0.000 0.270 38 T C 1.444 176.354 174.700 0.350 0.000 1.107 38 T CA 1.488 63.723 62.100 0.225 0.000 1.118 38 T CB -0.531 68.417 68.868 0.133 0.000 0.889 38 T HN 0.534 nan 8.240 nan 0.000 0.506 39 Q N 0.922 120.828 119.800 0.177 0.000 2.451 39 Q HA 0.101 4.442 4.340 0.002 0.000 0.206 39 Q C 2.382 178.409 176.000 0.045 0.000 0.947 39 Q CA 0.330 56.249 55.803 0.193 0.000 0.937 39 Q CB -0.239 28.566 28.738 0.111 0.000 1.025 39 Q HN 0.718 nan 8.270 nan 0.000 0.511 40 R N 0.300 120.730 120.500 -0.116 0.000 2.293 40 R HA -0.096 4.245 4.340 0.002 0.000 0.219 40 R C 0.700 176.768 176.300 -0.386 0.000 1.091 40 R CA 1.209 57.136 56.100 -0.288 0.000 1.004 40 R CB -0.267 29.779 30.300 -0.423 0.000 0.865 40 R HN 0.246 nan 8.270 nan 0.000 0.469 41 F N -0.498 119.310 119.950 -0.238 0.000 2.714 41 F HA 0.287 4.815 4.527 0.002 0.000 0.294 41 F C 0.400 175.707 175.800 -0.821 0.000 1.120 41 F CA -0.320 57.360 58.000 -0.534 0.000 1.398 41 F CB 0.369 38.924 39.000 -0.741 0.000 1.120 41 F HN -0.147 nan 8.300 nan 0.000 0.589 42 F N 0.201 120.063 119.950 -0.147 0.000 2.831 42 F HA 0.315 4.843 4.527 0.002 0.000 0.355 42 F C 1.292 176.941 175.800 -0.252 0.000 1.341 42 F CA -0.670 57.009 58.000 -0.535 0.000 1.201 42 F CB -0.175 38.175 39.000 -1.084 0.000 1.058 42 F HN -0.144 nan 8.300 nan 0.000 0.514 43 E N 0.326 120.520 120.200 -0.010 0.000 2.077 43 E HA -0.157 4.194 4.350 0.002 0.000 0.193 43 E C 2.092 178.763 176.600 0.118 0.000 0.989 43 E CA 1.673 58.100 56.400 0.045 0.000 0.800 43 E CB -0.183 29.526 29.700 0.014 0.000 0.746 43 E HN 0.456 nan 8.360 nan 0.000 0.452 44 S N 0.335 116.130 115.700 0.159 0.000 2.469 44 S HA -0.071 4.400 4.470 0.002 0.000 0.238 44 S C 1.890 176.735 174.600 0.409 0.000 0.998 44 S CA 0.656 59.005 58.200 0.247 0.000 0.957 44 S CB -0.646 62.718 63.200 0.272 0.000 0.764 44 S HN 0.232 nan 8.310 nan 0.000 0.514 45 F N 2.243 122.258 119.950 0.108 0.000 2.367 45 F HA 0.253 4.781 4.527 0.002 0.000 0.298 45 F C 2.113 177.948 175.800 0.058 0.000 1.094 45 F CA 0.179 58.232 58.000 0.089 0.000 1.409 45 F CB -0.090 38.975 39.000 0.108 0.000 1.064 45 F HN 0.562 nan 8.300 nan 0.000 0.528 46 G N 0.236 109.184 108.800 0.246 0.000 2.545 46 G HA2 -0.249 3.712 3.960 0.002 0.000 0.211 46 G HA3 -0.249 3.712 3.960 0.002 0.000 0.211 46 G C -1.264 173.705 174.900 0.115 0.000 1.167 46 G CA -0.354 44.829 45.100 0.138 0.000 1.151 46 G HN 0.084 nan 8.290 nan 0.000 0.581 47 D N 1.649 122.100 120.400 0.084 0.000 2.359 47 D HA 0.509 5.150 4.640 0.002 0.000 0.250 47 D C 1.310 177.651 176.300 0.069 0.000 1.264 47 D CA 0.124 54.162 54.000 0.064 0.000 0.911 47 D CB 0.014 40.839 40.800 0.042 0.000 1.056 47 D HN 0.403 nan 8.370 nan 0.000 0.499 48 L N 2.514 123.779 121.223 0.069 0.000 2.959 48 L HA 0.130 4.471 4.340 0.002 0.000 0.259 48 L C 1.822 178.714 176.870 0.037 0.000 1.185 48 L CA -0.195 54.681 54.840 0.061 0.000 0.998 48 L CB 0.267 42.376 42.059 0.083 0.000 1.337 48 L HN 0.230 nan 8.230 nan 0.000 0.555 49 S N -0.052 115.667 115.700 0.032 0.000 2.402 49 S HA -0.122 4.349 4.470 0.002 0.000 0.233 49 S C 1.100 175.707 174.600 0.012 0.000 1.030 49 S CA 1.844 60.057 58.200 0.022 0.000 1.003 49 S CB -0.218 62.995 63.200 0.021 0.000 0.813 49 S HN 0.683 nan 8.310 nan 0.000 0.477 50 T N -2.032 112.528 114.554 0.009 0.000 2.896 50 T HA 0.434 4.785 4.350 0.002 0.000 0.297 50 T C -2.719 171.977 174.700 -0.007 0.000 1.108 50 T CA -2.040 60.059 62.100 -0.001 0.000 1.004 50 T CB 1.822 70.690 68.868 -0.000 0.000 1.159 50 T HN -0.278 nan 8.240 nan 0.000 0.499 51 P HA -0.141 nan 4.420 nan 0.000 0.214 51 P C 1.122 178.411 177.300 -0.019 0.000 1.169 51 P CA 1.591 64.674 63.100 -0.027 0.000 0.908 51 P CB -0.024 31.655 31.700 -0.035 0.000 0.791 52 D N -0.495 119.896 120.400 -0.015 0.000 2.144 52 D HA -0.127 4.514 4.640 0.002 0.000 0.199 52 D C 1.875 178.173 176.300 -0.004 0.000 0.984 52 D CA 1.450 55.443 54.000 -0.011 0.000 0.834 52 D CB -0.514 40.279 40.800 -0.011 0.000 0.955 52 D HN 0.160 nan 8.370 nan 0.000 0.465 53 A N 1.026 123.846 122.820 0.000 0.000 1.969 53 A HA -0.040 4.281 4.320 0.002 0.000 0.218 53 A C 2.519 180.114 177.584 0.018 0.000 1.169 53 A CA 0.730 52.773 52.037 0.010 0.000 0.635 53 A CB -0.451 18.558 19.000 0.014 0.000 0.810 53 A HN 0.122 nan 8.150 nan 0.000 0.445 54 V N -0.106 119.815 119.914 0.012 0.000 2.283 54 V HA -0.181 3.940 4.120 0.002 0.000 0.239 54 V C 2.573 178.673 176.094 0.011 0.000 1.035 54 V CA 1.754 64.065 62.300 0.019 0.000 1.018 54 V CB -0.530 31.295 31.823 0.004 0.000 0.658 54 V HN 0.482 nan 8.190 nan 0.000 0.459 55 M N 0.557 120.154 119.600 -0.005 0.000 2.195 55 M HA -0.131 4.350 4.480 0.002 0.000 0.260 55 M C 2.141 178.437 176.300 -0.006 0.000 1.066 55 M CA 2.050 57.344 55.300 -0.011 0.000 1.089 55 M CB -1.887 30.701 32.600 -0.020 0.000 1.377 55 M HN 0.454 nan 8.290 nan 0.000 0.411 56 G N 0.189 108.987 108.800 -0.002 0.000 2.396 56 G HA2 -0.138 3.823 3.960 0.002 0.000 0.214 56 G HA3 -0.138 3.823 3.960 0.002 0.000 0.214 56 G C 0.864 175.763 174.900 -0.002 0.000 1.166 56 G CA -0.147 44.951 45.100 -0.003 0.000 0.793 56 G HN 0.455 nan 8.290 nan 0.000 0.533 57 N N 1.730 120.436 118.700 0.010 0.000 2.301 57 N HA -0.019 4.723 4.740 0.002 0.000 0.267 57 N C -1.118 174.381 175.510 -0.019 0.000 1.304 57 N CA -0.685 52.371 53.050 0.010 0.000 0.851 57 N CB 1.761 40.281 38.487 0.055 0.000 1.070 57 N HN 0.094 nan 8.380 nan 0.000 0.483 58 P HA -0.020 nan 4.420 nan 0.000 0.230 58 P C 0.750 177.977 177.300 -0.122 0.000 1.168 58 P CA 0.880 63.942 63.100 -0.064 0.000 0.793 58 P CB 0.466 32.133 31.700 -0.055 0.000 0.851 59 K N -0.278 119.995 120.400 -0.211 0.000 2.155 59 K HA -0.012 4.309 4.320 0.002 0.000 0.203 59 K C 2.045 178.331 176.600 -0.523 0.000 1.052 59 K CA 0.607 56.598 56.287 -0.494 0.000 0.948 59 K CB -0.351 31.676 32.500 -0.788 0.000 0.728 59 K HN -0.072 nan 8.250 nan 0.000 0.448 60 V N 1.009 120.820 119.914 -0.172 0.000 2.283 60 V HA -0.230 3.891 4.120 0.002 0.000 0.243 60 V C 1.948 178.068 176.094 0.044 0.000 1.039 60 V CA 1.696 64.051 62.300 0.091 0.000 1.016 60 V CB -0.170 31.724 31.823 0.118 0.000 0.650 60 V HN 0.187 nan 8.190 nan 0.000 0.449 61 K N 0.177 120.574 120.400 -0.005 0.000 2.063 61 K HA -0.143 4.179 4.320 0.002 0.000 0.208 61 K C 2.147 178.745 176.600 -0.005 0.000 1.048 61 K CA 1.656 57.938 56.287 -0.009 0.000 0.928 61 K CB -0.656 31.833 32.500 -0.020 0.000 0.713 61 K HN 0.492 nan 8.250 nan 0.000 0.442 62 A N -0.085 122.724 122.820 -0.018 0.000 1.902 62 A HA -0.232 4.089 4.320 0.002 0.000 0.217 62 A C 2.012 179.629 177.584 0.053 0.000 1.181 62 A CA 2.039 54.074 52.037 -0.004 0.000 0.623 62 A CB -0.826 18.148 19.000 -0.044 0.000 0.818 62 A HN 0.466 nan 8.150 nan 0.000 0.443 63 H N -0.343 118.727 119.070 0.000 0.000 2.457 63 H HA 0.035 4.592 4.556 0.002 0.000 0.294 63 H C 2.073 177.458 175.328 0.094 0.000 1.064 63 H CA 1.359 57.468 56.048 0.102 0.000 1.330 63 H CB -0.452 29.474 29.762 0.272 0.000 1.395 63 H HN 0.347 nan 8.280 nan 0.000 0.541 64 G N 0.404 109.180 108.800 -0.040 0.000 2.394 64 G HA2 -0.232 3.729 3.960 0.002 0.000 0.215 64 G HA3 -0.232 3.729 3.960 0.002 0.000 0.215 64 G C 1.702 176.570 174.900 -0.052 0.000 1.165 64 G CA 0.605 45.663 45.100 -0.069 0.000 0.784 64 G HN 0.370 nan 8.290 nan 0.000 0.535 65 K N 1.046 121.431 120.400 -0.025 0.000 2.217 65 K HA 0.036 4.357 4.320 0.002 0.000 0.202 65 K C 2.210 178.821 176.600 0.019 0.000 1.051 65 K CA 1.096 57.385 56.287 0.003 0.000 0.952 65 K CB -0.241 32.261 32.500 0.003 0.000 0.736 65 K HN 0.280 nan 8.250 nan 0.000 0.453 66 K N 0.460 120.852 120.400 -0.014 0.000 2.057 66 K HA -0.060 4.261 4.320 0.002 0.000 0.206 66 K C 2.053 178.659 176.600 0.009 0.000 1.050 66 K CA 1.087 57.376 56.287 0.003 0.000 0.935 66 K CB 0.125 32.631 32.500 0.011 0.000 0.715 66 K HN -0.057 nan 8.250 nan 0.000 0.439 67 V N 1.321 121.195 119.914 -0.067 0.000 2.283 67 V HA -0.224 3.897 4.120 0.002 0.000 0.243 67 V C 2.237 178.415 176.094 0.140 0.000 1.039 67 V CA 1.184 63.493 62.300 0.015 0.000 1.016 67 V CB -0.290 31.493 31.823 -0.066 0.000 0.650 67 V HN 0.382 nan 8.190 nan 0.000 0.449 68 L N 0.628 121.923 121.223 0.120 0.000 2.079 68 L HA -0.152 4.189 4.340 0.002 0.000 0.210 68 L C 2.523 179.601 176.870 0.346 0.000 1.081 68 L CA 2.429 57.408 54.840 0.232 0.000 0.752 68 L CB -1.748 40.401 42.059 0.150 0.000 0.896 68 L HN 0.463 nan 8.230 nan 0.000 0.433 69 G N -0.640 108.295 108.800 0.225 0.000 2.491 69 G HA2 -0.314 3.647 3.960 0.002 0.000 0.218 69 G HA3 -0.314 3.647 3.960 0.002 0.000 0.218 69 G C 1.728 176.765 174.900 0.229 0.000 1.180 69 G CA 1.141 46.367 45.100 0.210 0.000 0.774 69 G HN 0.527 nan 8.290 nan 0.000 0.562 70 A N 0.147 123.098 122.820 0.219 0.000 1.940 70 A HA 0.021 4.343 4.320 0.002 0.000 0.219 70 A C 2.201 179.960 177.584 0.290 0.000 1.176 70 A CA 1.723 53.891 52.037 0.219 0.000 0.631 70 A CB -0.548 18.607 19.000 0.258 0.000 0.814 70 A HN 0.441 nan 8.150 nan 0.000 0.446 71 F N 1.107 121.176 119.950 0.197 0.000 2.075 71 F HA -0.175 4.353 4.527 0.002 0.000 0.297 71 F C 2.837 178.693 175.800 0.095 0.000 1.113 71 F CA 2.092 60.191 58.000 0.164 0.000 1.218 71 F CB -0.466 38.606 39.000 0.121 0.000 0.984 71 F HN 0.288 nan 8.300 nan 0.000 0.472 72 S N 0.172 116.125 115.700 0.420 0.000 2.365 72 S HA -0.274 4.197 4.470 0.002 0.000 0.225 72 S C 1.826 176.503 174.600 0.128 0.000 1.039 72 S CA 2.143 60.567 58.200 0.373 0.000 1.033 72 S CB -0.829 62.718 63.200 0.578 0.000 0.887 72 S HN 0.527 nan 8.310 nan 0.000 0.447 73 D N 1.031 121.505 120.400 0.124 0.000 2.144 73 D HA 0.045 4.686 4.640 0.002 0.000 0.200 73 D C 2.158 178.469 176.300 0.018 0.000 0.978 73 D CA 1.337 55.379 54.000 0.070 0.000 0.833 73 D CB -1.108 39.717 40.800 0.042 0.000 0.961 73 D HN 0.580 nan 8.370 nan 0.000 0.470 74 G N 0.243 108.985 108.800 -0.097 0.000 2.484 74 G HA2 -0.144 3.817 3.960 0.002 0.000 0.218 74 G HA3 -0.144 3.817 3.960 0.002 0.000 0.218 74 G C 1.560 176.382 174.900 -0.131 0.000 1.130 74 G CA -0.079 44.921 45.100 -0.167 0.000 0.784 74 G HN 0.255 nan 8.290 nan 0.000 0.543 75 L N 0.369 121.441 121.223 -0.251 0.000 2.376 75 L HA 0.104 4.445 4.340 0.002 0.000 0.219 75 L C 2.827 179.593 176.870 -0.173 0.000 1.133 75 L CA 0.633 55.279 54.840 -0.322 0.000 0.816 75 L CB 0.024 41.782 42.059 -0.500 0.000 0.933 75 L HN 0.322 nan 8.230 nan 0.000 0.449 76 A N -1.855 120.915 122.820 -0.084 0.000 2.275 76 A HA 0.002 4.323 4.320 0.002 0.000 0.212 76 A C 0.208 177.582 177.584 -0.350 0.000 1.201 76 A CA 0.195 52.126 52.037 -0.177 0.000 0.843 76 A CB -0.406 18.481 19.000 -0.189 0.000 0.873 76 A HN 0.544 nan 8.150 nan 0.000 0.492 77 H N -1.589 117.395 119.070 -0.144 0.000 2.779 77 H HA 0.321 4.879 4.556 0.002 0.000 0.230 77 H C 0.343 175.595 175.328 -0.126 0.000 1.365 77 H CA -0.630 55.337 56.048 -0.133 0.000 1.086 77 H CB -0.076 29.591 29.762 -0.160 0.000 2.038 77 H HN 0.143 nan 8.280 nan 0.000 0.558 78 L N 0.716 121.914 121.223 -0.042 0.000 2.549 78 L HA -0.043 4.298 4.340 0.002 0.000 0.229 78 L C 0.904 177.745 176.870 -0.049 0.000 1.158 78 L CA 1.346 56.143 54.840 -0.071 0.000 0.842 78 L CB -0.008 41.977 42.059 -0.124 0.000 0.952 78 L HN 0.448 nan 8.230 nan 0.000 0.452 79 D N -1.754 118.626 120.400 -0.033 0.000 2.367 79 D HA 0.041 4.682 4.640 0.002 0.000 0.207 79 D C 0.351 176.641 176.300 -0.017 0.000 1.034 79 D CA 0.282 54.266 54.000 -0.027 0.000 0.861 79 D CB 0.328 41.109 40.800 -0.031 0.000 0.943 79 D HN 0.176 nan 8.370 nan 0.000 0.515 80 N N 0.445 119.143 118.700 -0.003 0.000 2.666 80 N HA 0.168 4.909 4.740 0.002 0.000 0.253 80 N C 0.779 176.268 175.510 -0.035 0.000 1.621 80 N CA -0.036 53.004 53.050 -0.017 0.000 0.785 80 N CB 0.392 38.869 38.487 -0.016 0.000 1.332 80 N HN -0.121 nan 8.380 nan 0.000 0.514 81 L N -0.020 121.207 121.223 0.007 0.000 2.093 81 L HA -0.077 4.264 4.340 0.002 0.000 0.208 81 L C 2.146 179.116 176.870 0.167 0.000 1.085 81 L CA 0.964 55.884 54.840 0.133 0.000 0.755 81 L CB -0.098 42.066 42.059 0.175 0.000 0.904 81 L HN 0.302 nan 8.230 nan 0.000 0.435 82 K N 0.395 120.803 120.400 0.014 0.000 2.015 82 K HA -0.192 4.129 4.320 0.002 0.000 0.216 82 K C 1.937 178.517 176.600 -0.034 0.000 1.052 82 K CA 1.893 58.119 56.287 -0.101 0.000 0.937 82 K CB -0.608 31.737 32.500 -0.258 0.000 0.719 82 K HN 0.332 nan 8.250 nan 0.000 0.446 83 G N -1.611 107.152 108.800 -0.061 0.000 2.464 83 G HA2 -0.144 3.818 3.960 0.002 0.000 0.217 83 G HA3 -0.144 3.818 3.960 0.002 0.000 0.217 83 G C 1.419 176.234 174.900 -0.141 0.000 1.138 83 G CA 1.052 46.117 45.100 -0.059 0.000 0.793 83 G HN 0.311 nan 8.290 nan 0.000 0.539 84 T N 0.545 114.932 114.554 -0.278 0.000 2.821 84 T HA 0.008 4.359 4.350 0.002 0.000 0.267 84 T C 1.675 175.994 174.700 -0.635 0.000 1.046 84 T CA 0.725 62.466 62.100 -0.598 0.000 1.139 84 T CB -0.247 68.070 68.868 -0.920 0.000 0.871 84 T HN 0.321 nan 8.240 nan 0.000 0.454 85 F N 0.444 120.334 119.950 -0.100 0.000 2.727 85 F HA 0.437 4.966 4.527 0.002 0.000 0.302 85 F C 2.214 178.021 175.800 0.010 0.000 1.097 85 F CA -0.276 57.687 58.000 -0.061 0.000 1.330 85 F CB -0.166 38.776 39.000 -0.096 0.000 1.084 85 F HN 0.068 nan 8.300 nan 0.000 0.578 86 A N 0.251 123.174 122.820 0.173 0.000 1.873 86 A HA -0.230 4.091 4.320 0.002 0.000 0.218 86 A C 2.279 179.933 177.584 0.117 0.000 1.193 86 A CA 2.634 54.779 52.037 0.179 0.000 0.629 86 A CB -1.254 17.837 19.000 0.150 0.000 0.826 86 A HN 0.281 nan 8.150 nan 0.000 0.447 87 T N -0.401 114.196 114.554 0.073 0.000 2.746 87 T HA -0.099 4.252 4.350 0.002 0.000 0.267 87 T C 1.766 176.524 174.700 0.097 0.000 1.039 87 T CA 1.494 63.628 62.100 0.058 0.000 1.142 87 T CB -0.272 68.611 68.868 0.025 0.000 0.866 87 T HN 0.252 nan 8.240 nan 0.000 0.444 88 L N 0.819 122.129 121.223 0.146 0.000 2.217 88 L HA 0.163 4.504 4.340 0.002 0.000 0.211 88 L C 2.542 179.597 176.870 0.308 0.000 1.107 88 L CA 1.286 56.271 54.840 0.240 0.000 0.783 88 L CB -0.990 41.235 42.059 0.275 0.000 0.919 88 L HN 0.139 nan 8.230 nan 0.000 0.442 89 S N -0.601 115.227 115.700 0.213 0.000 2.368 89 S HA -0.183 4.289 4.470 0.002 0.000 0.224 89 S C 1.800 176.470 174.600 0.117 0.000 1.029 89 S CA 1.524 59.848 58.200 0.207 0.000 0.988 89 S CB -0.109 63.218 63.200 0.212 0.000 0.838 89 S HN 0.632 nan 8.310 nan 0.000 0.462 90 E N 0.402 120.639 120.200 0.062 0.000 2.152 90 E HA -0.077 4.274 4.350 0.002 0.000 0.192 90 E C 2.011 178.580 176.600 -0.052 0.000 0.983 90 E CA 0.880 57.270 56.400 -0.017 0.000 0.818 90 E CB -0.212 29.493 29.700 0.008 0.000 0.758 90 E HN 0.410 nan 8.360 nan 0.000 0.467 91 L N 0.724 121.958 121.223 0.019 0.000 2.005 91 L HA -0.125 4.216 4.340 0.002 0.000 0.207 91 L C 1.820 178.628 176.870 -0.102 0.000 1.072 91 L CA 2.055 56.873 54.840 -0.037 0.000 0.744 91 L CB -0.670 41.384 42.059 -0.008 0.000 0.895 91 L HN 0.020 nan 8.230 nan 0.000 0.433 92 H N -1.664 117.395 119.070 -0.018 0.000 2.456 92 H HA -0.131 4.426 4.556 0.002 0.000 0.296 92 H C 2.353 177.602 175.328 -0.132 0.000 1.079 92 H CA 1.607 57.686 56.048 0.052 0.000 1.322 92 H CB -0.484 29.518 29.762 0.400 0.000 1.388 92 H HN 0.603 nan 8.280 nan 0.000 0.538 93 C N 0.071 119.164 119.300 -0.346 0.000 2.611 93 C HA -0.026 4.436 4.460 0.002 0.000 0.283 93 C C 2.230 176.871 174.990 -0.583 0.000 1.340 93 C CA 0.476 59.060 59.018 -0.723 0.000 1.716 93 C CB -0.280 26.562 27.740 -1.497 0.000 2.134 93 C HN 0.469 nan 8.230 nan 0.000 0.526 94 D N 0.814 120.969 120.400 -0.408 0.000 2.144 94 D HA -0.076 4.565 4.640 0.002 0.000 0.200 94 D C 2.019 178.087 176.300 -0.386 0.000 0.978 94 D CA 1.420 55.242 54.000 -0.297 0.000 0.833 94 D CB -0.149 40.595 40.800 -0.094 0.000 0.961 94 D HN 0.514 nan 8.370 nan 0.000 0.470 95 K N -0.300 119.892 120.400 -0.347 0.000 2.216 95 K HA 0.244 4.565 4.320 0.002 0.000 0.207 95 K C 2.187 178.630 176.600 -0.261 0.000 1.041 95 K CA 0.084 56.224 56.287 -0.245 0.000 0.966 95 K CB -0.186 32.229 32.500 -0.141 0.000 0.955 95 K HN -0.037 nan 8.250 nan 0.000 0.468 96 L N 0.203 121.271 121.223 -0.258 0.000 2.156 96 L HA -0.022 4.319 4.340 0.002 0.000 0.208 96 L C -0.115 176.755 176.870 -0.001 0.000 1.095 96 L CA 0.559 55.310 54.840 -0.149 0.000 0.770 96 L CB -0.512 41.409 42.059 -0.231 0.000 0.914 96 L HN 0.470 nan 8.230 nan 0.000 0.439 97 H N -0.692 118.401 119.070 0.039 0.000 2.756 97 H HA -0.097 4.460 4.556 0.002 0.000 0.315 97 H C -0.545 174.905 175.328 0.203 0.000 1.210 97 H CA 0.217 56.328 56.048 0.105 0.000 1.150 97 H CB -2.013 27.807 29.762 0.097 0.000 1.463 97 H HN 0.090 nan 8.280 nan 0.000 0.427 98 V N 0.982 120.994 119.914 0.163 0.000 2.407 98 V HA 0.089 4.210 4.120 0.002 0.000 0.278 98 V C 0.995 177.105 176.094 0.026 0.000 1.037 98 V CA -0.702 61.572 62.300 -0.044 0.000 0.900 98 V CB 1.995 33.603 31.823 -0.358 0.000 0.983 98 V HN 0.283 nan 8.190 nan 0.000 0.459 99 D N 7.683 128.078 120.400 -0.008 0.000 2.458 99 D HA 0.090 4.731 4.640 0.002 0.000 0.243 99 D C -1.132 174.815 176.300 -0.588 0.000 1.146 99 D CA -1.794 52.117 54.000 -0.147 0.000 0.877 99 D CB 1.707 42.489 40.800 -0.030 0.000 1.176 99 D HN 0.274 nan 8.370 nan 0.000 0.461 100 P HA -0.175 nan 4.420 nan 0.000 0.222 100 P C 0.896 177.797 177.300 -0.664 0.000 1.142 100 P CA 0.834 63.324 63.100 -1.016 0.000 0.788 100 P CB 0.449 31.809 31.700 -0.566 0.000 0.767 101 E N 0.669 120.628 120.200 -0.401 0.000 2.085 101 E HA -0.175 4.176 4.350 0.002 0.000 0.194 101 E C 1.753 178.243 176.600 -0.183 0.000 0.994 101 E CA 1.367 57.645 56.400 -0.204 0.000 0.801 101 E CB -1.123 28.515 29.700 -0.103 0.000 0.743 101 E HN 0.305 nan 8.360 nan 0.000 0.453 102 N N -0.717 117.839 118.700 -0.239 0.000 2.272 102 N HA -0.149 4.592 4.740 0.002 0.000 0.185 102 N C 1.184 176.658 175.510 -0.060 0.000 1.014 102 N CA 0.912 53.883 53.050 -0.133 0.000 0.870 102 N CB -0.168 38.270 38.487 -0.081 0.000 0.975 102 N HN 0.115 nan 8.380 nan 0.000 0.433 103 F N 0.928 120.832 119.950 -0.077 0.000 2.102 103 F HA -0.055 4.473 4.527 0.002 0.000 0.298 103 F C 2.322 178.075 175.800 -0.078 0.000 1.105 103 F CA 0.881 58.822 58.000 -0.099 0.000 1.239 103 F CB -0.830 38.079 39.000 -0.152 0.000 0.991 103 F HN -0.083 nan 8.300 nan 0.000 0.474 104 R N 0.339 120.898 120.500 0.099 0.000 2.080 104 R HA -0.154 4.187 4.340 0.002 0.000 0.236 104 R C 2.332 178.625 176.300 -0.011 0.000 1.137 104 R CA 1.391 57.511 56.100 0.033 0.000 0.943 104 R CB -0.827 29.475 30.300 0.005 0.000 0.846 104 R HN 0.258 nan 8.270 nan 0.000 0.431 105 L N 0.136 121.308 121.223 -0.086 0.000 1.990 105 L HA -0.264 4.077 4.340 0.002 0.000 0.213 105 L C 2.369 179.188 176.870 -0.085 0.000 1.072 105 L CA 1.159 55.870 54.840 -0.215 0.000 0.755 105 L CB -0.736 41.052 42.059 -0.451 0.000 0.889 105 L HN 0.244 nan 8.230 nan 0.000 0.432 106 L N 0.581 121.796 121.223 -0.014 0.000 2.013 106 L HA -0.141 4.200 4.340 0.002 0.000 0.212 106 L C 2.413 179.299 176.870 0.026 0.000 1.073 106 L CA 2.265 57.124 54.840 0.031 0.000 0.753 106 L CB -1.348 40.752 42.059 0.068 0.000 0.890 106 L HN 0.210 nan 8.230 nan 0.000 0.432 107 G N -0.594 108.231 108.800 0.041 0.000 2.599 107 G HA2 -0.435 3.526 3.960 0.002 0.000 0.219 107 G HA3 -0.435 3.526 3.960 0.002 0.000 0.219 107 G C 1.499 176.436 174.900 0.063 0.000 1.193 107 G CA 1.172 46.308 45.100 0.060 0.000 0.778 107 G HN 0.491 nan 8.290 nan 0.000 0.589 108 N N 0.261 118.999 118.700 0.063 0.000 2.036 108 N HA -0.123 4.618 4.740 0.002 0.000 0.195 108 N C 2.389 177.947 175.510 0.080 0.000 1.037 108 N CA 1.499 54.598 53.050 0.082 0.000 0.855 108 N CB -0.812 37.724 38.487 0.081 0.000 1.033 108 N HN 0.222 nan 8.380 nan 0.000 0.423 109 V N 1.360 121.322 119.914 0.080 0.000 2.343 109 V HA -0.186 3.935 4.120 0.002 0.000 0.247 109 V C 2.387 178.490 176.094 0.014 0.000 1.051 109 V CA 1.284 63.627 62.300 0.072 0.000 1.036 109 V CB -0.690 31.200 31.823 0.111 0.000 0.654 109 V HN 0.258 nan 8.190 nan 0.000 0.451 110 L N -0.198 121.019 121.223 -0.010 0.000 2.079 110 L HA -0.129 4.213 4.340 0.002 0.000 0.210 110 L C 2.362 179.202 176.870 -0.050 0.000 1.081 110 L CA 1.713 56.518 54.840 -0.059 0.000 0.752 110 L CB -0.400 41.569 42.059 -0.150 0.000 0.896 110 L HN 0.085 nan 8.230 nan 0.000 0.433 111 V N -0.748 119.174 119.914 0.013 0.000 2.287 111 V HA -0.374 3.747 4.120 0.002 0.000 0.248 111 V C 2.601 178.663 176.094 -0.054 0.000 1.053 111 V CA 2.079 64.409 62.300 0.050 0.000 1.027 111 V CB -0.471 31.466 31.823 0.191 0.000 0.646 111 V HN 0.728 nan 8.190 nan 0.000 0.447 112 C N -1.004 118.293 119.300 -0.004 0.000 2.429 112 C HA -0.104 4.358 4.460 0.002 0.000 0.277 112 C C 2.667 177.621 174.990 -0.059 0.000 1.262 112 C CA 0.919 59.928 59.018 -0.015 0.000 1.733 112 C CB -0.867 26.874 27.740 0.002 0.000 2.010 112 C HN 0.458 nan 8.230 nan 0.000 0.483 113 V N 1.042 120.918 119.914 -0.063 0.000 2.307 113 V HA -0.193 3.928 4.120 0.002 0.000 0.245 113 V C 2.304 178.367 176.094 -0.052 0.000 1.045 113 V CA 1.892 64.179 62.300 -0.021 0.000 1.024 113 V CB -0.687 31.123 31.823 -0.022 0.000 0.651 113 V HN 0.500 nan 8.190 nan 0.000 0.449 114 L N 0.605 121.693 121.223 -0.224 0.000 2.012 114 L HA -0.162 4.179 4.340 0.002 0.000 0.210 114 L C 2.753 179.246 176.870 -0.629 0.000 1.073 114 L CA 1.910 56.510 54.840 -0.400 0.000 0.748 114 L CB -1.012 40.680 42.059 -0.612 0.000 0.891 114 L HN 0.309 nan 8.230 nan 0.000 0.431 115 A N -0.735 121.569 122.820 -0.861 0.000 1.948 115 A HA -0.326 3.995 4.320 0.002 0.000 0.220 115 A C 2.213 179.773 177.584 -0.039 0.000 1.177 115 A CA 2.211 53.980 52.037 -0.446 0.000 0.636 115 A CB -0.883 18.110 19.000 -0.011 0.000 0.815 115 A HN 0.546 nan 8.150 nan 0.000 0.449 116 H N -1.550 117.441 119.070 -0.132 0.000 2.357 116 H HA -0.125 4.433 4.556 0.002 0.000 0.301 116 H C 2.082 177.336 175.328 -0.123 0.000 1.082 116 H CA 2.105 58.099 56.048 -0.091 0.000 1.342 116 H CB -0.290 29.417 29.762 -0.091 0.000 1.389 116 H HN 0.613 nan 8.280 nan 0.000 0.511 117 H N -1.023 117.925 119.070 -0.204 0.000 2.343 117 H HA -0.060 4.497 4.556 0.002 0.000 0.303 117 H C 1.237 176.293 175.328 -0.452 0.000 1.068 117 H CA 1.556 57.368 56.048 -0.393 0.000 1.359 117 H CB -0.129 29.374 29.762 -0.432 0.000 1.402 117 H HN 0.372 nan 8.280 nan 0.000 0.515 118 F N 0.137 120.100 119.950 0.021 0.000 2.765 118 F HA 0.165 4.693 4.527 0.002 0.000 0.302 118 F C 1.995 177.842 175.800 0.077 0.000 1.111 118 F CA 0.418 58.459 58.000 0.069 0.000 1.359 118 F CB 0.020 39.092 39.000 0.121 0.000 1.097 118 F HN 0.279 nan 8.300 nan 0.000 0.577 119 G N 1.671 110.578 108.800 0.178 0.000 2.698 119 G HA2 -0.459 3.502 3.960 0.002 0.000 0.337 119 G HA3 -0.459 3.502 3.960 0.002 0.000 0.337 119 G C 1.513 176.535 174.900 0.204 0.000 1.286 119 G CA 1.006 46.191 45.100 0.141 0.000 1.000 119 G HN 0.326 nan 8.290 nan 0.000 0.547 120 K N 0.346 120.831 120.400 0.143 0.000 2.052 120 K HA -0.241 4.080 4.320 0.002 0.000 0.215 120 K C 2.268 178.960 176.600 0.154 0.000 1.053 120 K CA 2.112 58.474 56.287 0.125 0.000 0.934 120 K CB -0.377 32.176 32.500 0.089 0.000 0.717 120 K HN 0.611 nan 8.250 nan 0.000 0.450 121 E N 0.216 120.536 120.200 0.201 0.000 2.171 121 E HA -0.159 4.192 4.350 0.002 0.000 0.197 121 E C 0.462 177.184 176.600 0.203 0.000 0.997 121 E CA 0.736 57.258 56.400 0.204 0.000 0.810 121 E CB -0.130 29.748 29.700 0.297 0.000 0.738 121 E HN 0.158 nan 8.360 nan 0.000 0.467 122 F N 2.059 122.073 119.950 0.107 0.000 2.662 122 F HA 0.043 4.571 4.527 0.001 0.000 0.365 122 F C 0.237 176.078 175.800 0.069 0.000 1.222 122 F CA -0.201 57.847 58.000 0.079 0.000 1.315 122 F CB -0.742 38.329 39.000 0.119 0.000 1.711 122 F HN -0.209 nan 8.300 nan 0.000 0.651 123 T N 1.383 115.832 114.554 -0.176 0.000 2.898 123 T HA 0.192 4.543 4.350 0.002 0.000 0.301 123 T C -1.473 173.092 174.700 -0.225 0.000 1.049 123 T CA -1.595 60.422 62.100 -0.138 0.000 1.095 123 T CB 1.235 70.064 68.868 -0.065 0.000 0.976 123 T HN 0.111 nan 8.240 nan 0.000 0.539 124 P HA -0.105 nan 4.420 nan 0.000 0.217 124 P C -1.453 175.781 177.300 -0.110 0.000 1.162 124 P CA 1.703 64.747 63.100 -0.094 0.000 0.901 124 P CB -1.449 30.229 31.700 -0.038 0.000 0.793 125 P HA -0.065 nan 4.420 nan 0.000 0.218 125 P C 1.632 178.873 177.300 -0.099 0.000 1.149 125 P CA 0.963 64.018 63.100 -0.075 0.000 0.817 125 P CB -0.448 31.220 31.700 -0.054 0.000 0.785 126 V N -0.225 119.594 119.914 -0.159 0.000 2.871 126 V HA -0.159 3.962 4.120 0.002 0.000 0.256 126 V C 2.633 178.571 176.094 -0.260 0.000 1.082 126 V CA 1.437 63.636 62.300 -0.168 0.000 1.105 126 V CB -1.097 30.629 31.823 -0.161 0.000 0.713 126 V HN 0.186 nan 8.190 nan 0.000 0.473 127 Q N 0.446 119.987 119.800 -0.432 0.000 2.096 127 Q HA -0.109 4.232 4.340 0.002 0.000 0.197 127 Q C 2.282 178.262 176.000 -0.033 0.000 0.964 127 Q CA 1.488 57.080 55.803 -0.352 0.000 0.838 127 Q CB -0.194 28.381 28.738 -0.271 0.000 0.906 127 Q HN 0.571 nan 8.270 nan 0.000 0.444 128 A N 1.077 123.861 122.820 -0.059 0.000 1.908 128 A HA -0.177 4.144 4.320 0.002 0.000 0.218 128 A C 2.250 179.834 177.584 -0.001 0.000 1.181 128 A CA 1.857 53.885 52.037 -0.015 0.000 0.627 128 A CB -0.947 18.036 19.000 -0.029 0.000 0.818 128 A HN 0.571 nan 8.150 nan 0.000 0.445 129 A N -1.456 121.356 122.820 -0.014 0.000 1.841 129 A HA -0.038 4.283 4.320 0.002 0.000 0.214 129 A C 2.092 179.660 177.584 -0.027 0.000 1.195 129 A CA 1.482 53.493 52.037 -0.043 0.000 0.611 129 A CB -0.960 17.991 19.000 -0.082 0.000 0.835 129 A HN 0.542 nan 8.150 nan 0.000 0.443 130 Y N 0.389 120.712 120.300 0.038 0.000 2.165 130 Y HA -0.272 4.279 4.550 0.002 0.000 0.286 130 Y C 2.911 178.877 175.900 0.109 0.000 1.155 130 Y CA 1.894 60.065 58.100 0.118 0.000 1.164 130 Y CB -0.147 38.469 38.460 0.259 0.000 0.978 130 Y HN 0.327 nan 8.280 nan 0.000 0.513 131 Q N 0.487 120.425 119.800 0.230 0.000 2.133 131 Q HA -0.257 4.084 4.340 0.002 0.000 0.208 131 Q C 2.092 178.149 176.000 0.095 0.000 0.991 131 Q CA 1.624 57.521 55.803 0.156 0.000 0.867 131 Q CB -0.357 28.449 28.738 0.114 0.000 0.911 131 Q HN 0.517 nan 8.270 nan 0.000 0.417 132 K N -0.122 120.307 120.400 0.048 0.000 2.148 132 K HA -0.078 4.243 4.320 0.002 0.000 0.204 132 K C 2.118 178.711 176.600 -0.013 0.000 1.050 132 K CA 0.902 57.195 56.287 0.009 0.000 0.942 132 K CB 0.174 32.661 32.500 -0.021 0.000 0.724 132 K HN 0.034 nan 8.250 nan 0.000 0.446 133 V N 0.841 120.743 119.914 -0.021 0.000 2.300 133 V HA -0.187 3.934 4.120 0.002 0.000 0.241 133 V C 2.321 178.431 176.094 0.026 0.000 1.034 133 V CA 1.541 63.804 62.300 -0.062 0.000 1.021 133 V CB -0.441 31.283 31.823 -0.166 0.000 0.662 133 V HN 0.169 nan 8.190 nan 0.000 0.458 134 V N 0.150 120.162 119.914 0.164 0.000 2.439 134 V HA -0.286 3.835 4.120 0.002 0.000 0.253 134 V C 2.448 178.586 176.094 0.073 0.000 1.074 134 V CA 2.198 64.616 62.300 0.197 0.000 1.076 134 V CB -1.704 30.239 31.823 0.200 0.000 0.664 134 V HN 0.407 nan 8.190 nan 0.000 0.461 135 A N 1.534 124.383 122.820 0.049 0.000 1.845 135 A HA 0.039 4.361 4.320 0.002 0.000 0.215 135 A C 2.490 180.060 177.584 -0.023 0.000 1.195 135 A CA 2.321 54.368 52.037 0.017 0.000 0.616 135 A CB -1.677 17.335 19.000 0.020 0.000 0.832 135 A HN 0.739 nan 8.150 nan 0.000 0.443 136 G N -0.803 107.973 108.800 -0.041 0.000 2.421 136 G HA2 -0.124 3.837 3.960 0.002 0.000 0.216 136 G HA3 -0.124 3.837 3.960 0.002 0.000 0.216 136 G C 1.554 176.375 174.900 -0.131 0.000 1.171 136 G CA 1.240 46.299 45.100 -0.068 0.000 0.775 136 G HN 0.319 nan 8.290 nan 0.000 0.543 137 V N 1.575 121.380 119.914 -0.183 0.000 2.287 137 V HA -0.186 3.935 4.120 0.002 0.000 0.248 137 V C 3.369 179.182 176.094 -0.469 0.000 1.053 137 V CA 2.263 64.319 62.300 -0.406 0.000 1.027 137 V CB -0.880 30.736 31.823 -0.344 0.000 0.646 137 V HN 0.495 nan 8.190 nan 0.000 0.447 138 A N -0.161 122.514 122.820 -0.241 0.000 1.883 138 A HA -0.281 4.040 4.320 0.002 0.000 0.217 138 A C 2.087 179.589 177.584 -0.136 0.000 1.186 138 A CA 2.277 54.218 52.037 -0.159 0.000 0.624 138 A CB -0.779 18.221 19.000 -0.001 0.000 0.822 138 A HN 0.677 nan 8.150 nan 0.000 0.444 139 N N -0.083 118.557 118.700 -0.099 0.000 2.142 139 N HA -0.106 4.635 4.740 0.002 0.000 0.186 139 N C 2.003 177.486 175.510 -0.045 0.000 1.023 139 N CA 1.215 54.238 53.050 -0.044 0.000 0.852 139 N CB -0.238 38.234 38.487 -0.026 0.000 0.998 139 N HN 0.495 nan 8.380 nan 0.000 0.424 140 A N 1.535 124.282 122.820 -0.122 0.000 1.969 140 A HA -0.028 4.293 4.320 0.002 0.000 0.218 140 A C 2.203 179.761 177.584 -0.042 0.000 1.169 140 A CA 0.735 52.734 52.037 -0.063 0.000 0.635 140 A CB -0.484 18.506 19.000 -0.015 0.000 0.810 140 A HN 0.184 nan 8.150 nan 0.000 0.445 141 L N -1.152 119.878 121.223 -0.322 0.000 2.217 141 L HA -0.110 4.231 4.340 0.002 0.000 0.211 141 L C 2.857 179.708 176.870 -0.032 0.000 1.107 141 L CA 1.064 55.648 54.840 -0.427 0.000 0.783 141 L CB -0.411 40.888 42.059 -1.267 0.000 0.919 141 L HN 0.483 nan 8.230 nan 0.000 0.442 142 A N -1.487 121.363 122.820 0.050 0.000 2.021 142 A HA -0.199 4.123 4.320 0.002 0.000 0.216 142 A C 2.108 179.854 177.584 0.270 0.000 1.163 142 A CA 0.656 52.772 52.037 0.132 0.000 0.676 142 A CB -0.741 18.289 19.000 0.050 0.000 0.818 142 A HN 0.507 nan 8.150 nan 0.000 0.453 143 H N 0.754 119.915 119.070 0.151 0.000 2.297 143 H HA -0.184 4.373 4.556 0.002 0.000 0.289 143 H C 0.514 175.961 175.328 0.199 0.000 1.105 143 H CA 1.980 58.113 56.048 0.141 0.000 1.219 143 H CB 0.053 29.871 29.762 0.094 0.000 1.351 143 H HN 0.248 nan 8.280 nan 0.000 0.481 144 K N 0.578 120.951 120.400 -0.045 0.000 2.504 144 K HA 0.024 4.345 4.320 0.002 0.000 0.199 144 K C -0.397 176.302 176.600 0.165 0.000 1.028 144 K CA -0.103 56.132 56.287 -0.086 0.000 1.164 144 K CB -0.474 31.993 32.500 -0.055 0.000 0.877 144 K HN 0.382 nan 8.250 nan 0.000 0.508 145 Y N 1.369 121.715 120.300 0.077 0.000 2.346 145 Y HA 0.029 4.580 4.550 0.002 0.000 0.330 145 Y C 1.120 177.095 175.900 0.124 0.000 1.178 145 Y CA -0.065 58.086 58.100 0.085 0.000 1.331 145 Y CB 0.622 39.117 38.460 0.058 0.000 1.253 145 Y HN 0.302 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.065 0.000 1.023 146 H CB 0.000 29.771 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496