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 3dht_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTDAEKAA VNGLWGKVNP DDVGGEALGR LLVVYPWTQR YFDSFGDLSS DATA SEQUENCE ASAIMGNPKV KAHGKKVINA FNDGLKHLDN LKGTFAHLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNMI VIVLGHHLGK EFTPCAQAAF QKVVAGVASA LAHKY 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 0.000 176.116 176.094 0.036 0.000 1.182 1 V CA 0.000 62.334 62.300 0.057 0.000 1.235 1 V CB 0.000 31.843 31.823 0.033 0.000 1.184 2 H N 4.697 123.748 119.070 -0.032 0.000 2.281 2 H HA 0.503 5.059 4.556 0.001 0.000 0.310 2 H C 0.826 176.129 175.328 -0.041 0.000 1.052 2 H CA 0.709 56.738 56.048 -0.032 0.000 1.331 2 H CB -0.308 29.437 29.762 -0.027 0.000 1.419 2 H HN 0.741 nan 8.280 nan 0.000 0.518 3 L N 2.472 123.766 121.223 0.118 0.000 3.639 3 L HA -0.199 4.141 4.340 0.001 0.000 0.648 3 L C 0.102 176.971 176.870 -0.001 0.000 1.130 3 L CA 0.716 55.559 54.840 0.006 0.000 1.057 3 L CB -1.871 40.170 42.059 -0.031 0.000 1.428 3 L HN 0.627 nan 8.230 nan 0.000 0.829 4 T N -2.744 111.808 114.554 -0.003 0.000 2.701 4 T HA 0.177 4.527 4.350 0.001 0.000 0.303 4 T C 1.054 175.741 174.700 -0.021 0.000 1.030 4 T CA -0.160 61.937 62.100 -0.006 0.000 1.010 4 T CB 0.675 69.539 68.868 -0.006 0.000 1.007 4 T HN 0.363 nan 8.240 nan 0.000 0.532 5 D N 0.733 121.124 120.400 -0.015 0.000 2.097 5 D HA 0.018 4.658 4.640 0.001 0.000 0.197 5 D C 2.291 178.581 176.300 -0.018 0.000 0.984 5 D CA 1.608 55.598 54.000 -0.017 0.000 0.826 5 D CB -0.625 40.169 40.800 -0.011 0.000 0.973 5 D HN 0.691 nan 8.370 nan 0.000 0.460 6 A N 0.116 122.927 122.820 -0.016 0.000 2.119 6 A HA -0.106 4.214 4.320 0.001 0.000 0.217 6 A C 1.945 179.515 177.584 -0.024 0.000 1.153 6 A CA 1.042 53.071 52.037 -0.013 0.000 0.692 6 A CB -0.350 18.644 19.000 -0.010 0.000 0.799 6 A HN 0.198 nan 8.150 nan 0.000 0.458 7 E N -0.765 119.412 120.200 -0.038 0.000 2.385 7 E HA -0.023 4.328 4.350 0.001 0.000 0.194 7 E C 1.668 178.216 176.600 -0.087 0.000 1.013 7 E CA 0.245 56.607 56.400 -0.063 0.000 0.866 7 E CB 0.094 29.753 29.700 -0.068 0.000 0.832 7 E HN 0.334 nan 8.360 nan 0.000 0.500 8 K N -0.289 120.072 120.400 -0.065 0.000 2.211 8 K HA 0.098 4.419 4.320 0.001 0.000 0.201 8 K C 1.766 178.334 176.600 -0.054 0.000 1.052 8 K CA 0.754 56.997 56.287 -0.074 0.000 0.973 8 K CB 0.341 32.809 32.500 -0.054 0.000 0.766 8 K HN 0.050 nan 8.250 nan 0.000 0.466 9 A N 0.804 123.610 122.820 -0.024 0.000 2.072 9 A HA 0.097 4.418 4.320 0.001 0.000 0.216 9 A C 2.170 179.773 177.584 0.032 0.000 1.156 9 A CA 1.287 53.329 52.037 0.007 0.000 0.701 9 A CB -0.182 18.826 19.000 0.013 0.000 0.816 9 A HN 0.243 nan 8.150 nan 0.000 0.458 10 A N -0.446 122.382 122.820 0.014 0.000 1.898 10 A HA 0.060 4.380 4.320 0.001 0.000 0.216 10 A C 2.177 179.818 177.584 0.094 0.000 1.181 10 A CA 1.658 53.730 52.037 0.059 0.000 0.620 10 A CB -0.712 18.306 19.000 0.030 0.000 0.819 10 A HN 0.290 nan 8.150 nan 0.000 0.442 11 V N 2.108 121.972 119.914 -0.083 0.000 2.244 11 V HA -0.227 3.894 4.120 0.001 0.000 0.244 11 V C 2.441 178.609 176.094 0.124 0.000 1.042 11 V CA 2.172 64.322 62.300 -0.250 0.000 1.006 11 V CB -1.008 30.493 31.823 -0.537 0.000 0.641 11 V HN 0.893 nan 8.190 nan 0.000 0.446 12 N N 1.061 119.809 118.700 0.081 0.000 2.396 12 N HA -0.035 4.705 4.740 0.001 0.000 0.180 12 N C 1.650 177.299 175.510 0.232 0.000 1.028 12 N CA 1.632 54.783 53.050 0.169 0.000 0.893 12 N CB -0.740 37.791 38.487 0.074 0.000 0.967 12 N HN 0.392 nan 8.380 nan 0.000 0.440 13 G N 0.829 109.747 108.800 0.196 0.000 2.408 13 G HA2 0.025 3.986 3.960 0.001 0.000 0.213 13 G HA3 0.025 3.986 3.960 0.001 0.000 0.213 13 G C 1.542 176.581 174.900 0.232 0.000 1.177 13 G CA 0.162 45.370 45.100 0.180 0.000 0.802 13 G HN 0.247 nan 8.290 nan 0.000 0.533 14 L N -0.685 120.735 121.223 0.328 0.000 2.179 14 L HA 0.045 4.385 4.340 0.001 0.000 0.208 14 L C 2.559 179.668 176.870 0.399 0.000 1.096 14 L CA 0.481 55.540 54.840 0.365 0.000 0.779 14 L CB -0.379 41.974 42.059 0.489 0.000 0.922 14 L HN 0.437 nan 8.230 nan 0.000 0.443 15 W N 1.485 122.992 121.300 0.346 0.000 2.387 15 W HA -0.152 4.508 4.660 0.001 0.000 0.272 15 W C 1.855 178.472 176.519 0.164 0.000 1.224 15 W CA 1.277 58.787 57.345 0.276 0.000 1.210 15 W CB -0.083 29.575 29.460 0.330 0.000 1.125 15 W HN 0.190 nan 8.180 nan 0.000 0.572 16 G N 1.353 110.295 108.800 0.236 0.000 2.476 16 G HA2 -0.332 3.629 3.960 0.001 0.000 0.218 16 G HA3 -0.332 3.629 3.960 0.001 0.000 0.218 16 G C 1.329 176.226 174.900 -0.005 0.000 1.164 16 G CA 1.307 46.472 45.100 0.107 0.000 0.768 16 G HN 0.424 nan 8.290 nan 0.000 0.560 17 K N 0.328 120.725 120.400 -0.005 0.000 2.498 17 K HA 0.368 4.688 4.320 0.001 0.000 0.207 17 K C -0.013 176.531 176.600 -0.094 0.000 1.033 17 K CA -0.271 55.991 56.287 -0.041 0.000 1.138 17 K CB 0.646 33.145 32.500 -0.003 0.000 0.860 17 K HN 0.264 nan 8.250 nan 0.000 0.490 18 V N -1.013 118.787 119.914 -0.191 0.000 2.612 18 V HA 0.342 4.462 4.120 0.001 0.000 0.301 18 V C -0.264 175.662 176.094 -0.279 0.000 1.046 18 V CA -1.172 60.992 62.300 -0.226 0.000 0.946 18 V CB 1.482 33.098 31.823 -0.345 0.000 1.003 18 V HN 0.137 nan 8.190 nan 0.000 0.459 19 N N 4.434 123.037 118.700 -0.162 0.000 2.399 19 N HA 0.304 5.045 4.740 0.001 0.000 0.259 19 N C -1.766 173.631 175.510 -0.188 0.000 1.160 19 N CA -1.846 51.115 53.050 -0.148 0.000 0.946 19 N CB 1.509 39.950 38.487 -0.076 0.000 1.156 19 N HN 0.454 nan 8.380 nan 0.000 0.489 20 P HA -0.090 nan 4.420 nan 0.000 0.215 20 P C 0.575 177.836 177.300 -0.064 0.000 1.153 20 P CA 1.028 64.000 63.100 -0.214 0.000 0.853 20 P CB 0.378 32.037 31.700 -0.068 0.000 0.788 21 D N -0.498 119.881 120.400 -0.035 0.000 2.182 21 D HA -0.158 4.483 4.640 0.001 0.000 0.201 21 D C 1.240 177.532 176.300 -0.014 0.000 0.986 21 D CA 1.179 55.174 54.000 -0.009 0.000 0.847 21 D CB -0.416 40.379 40.800 -0.009 0.000 0.942 21 D HN 0.267 nan 8.370 nan 0.000 0.467 22 D N 0.011 120.401 120.400 -0.016 0.000 2.216 22 D HA -0.030 4.611 4.640 0.001 0.000 0.208 22 D C 2.415 178.686 176.300 -0.048 0.000 0.960 22 D CA 0.144 54.149 54.000 0.009 0.000 0.861 22 D CB -0.077 40.775 40.800 0.086 0.000 0.985 22 D HN 0.053 nan 8.370 nan 0.000 0.493 23 V N 1.565 121.410 119.914 -0.115 0.000 2.324 23 V HA -0.204 3.917 4.120 0.001 0.000 0.250 23 V C 2.566 178.570 176.094 -0.150 0.000 1.060 23 V CA 2.220 64.372 62.300 -0.247 0.000 1.042 23 V CB -1.048 30.610 31.823 -0.274 0.000 0.650 23 V HN 0.240 nan 8.190 nan 0.000 0.450 24 G N -0.168 108.593 108.800 -0.066 0.000 2.404 24 G HA2 -0.111 3.849 3.960 0.001 0.000 0.215 24 G HA3 -0.111 3.849 3.960 0.001 0.000 0.215 24 G C 1.613 176.505 174.900 -0.015 0.000 1.174 24 G CA 0.828 45.918 45.100 -0.016 0.000 0.780 24 G HN 0.594 nan 8.290 nan 0.000 0.537 25 G N -0.089 108.700 108.800 -0.019 0.000 2.443 25 G HA2 -0.051 3.909 3.960 0.001 0.000 0.219 25 G HA3 -0.051 3.909 3.960 0.001 0.000 0.219 25 G C 1.543 176.417 174.900 -0.044 0.000 1.131 25 G CA 1.022 46.111 45.100 -0.018 0.000 0.775 25 G HN 0.511 nan 8.290 nan 0.000 0.547 26 E N -0.112 120.043 120.200 -0.075 0.000 2.122 26 E HA 0.170 4.521 4.350 0.001 0.000 0.190 26 E C 2.820 179.349 176.600 -0.118 0.000 0.977 26 E CA 0.501 56.836 56.400 -0.108 0.000 0.820 26 E CB 0.009 29.618 29.700 -0.151 0.000 0.770 26 E HN 0.332 nan 8.360 nan 0.000 0.462 27 A N 1.279 124.027 122.820 -0.119 0.000 1.873 27 A HA -0.144 4.176 4.320 0.001 0.000 0.215 27 A C 2.131 179.689 177.584 -0.044 0.000 1.186 27 A CA 0.818 52.800 52.037 -0.092 0.000 0.616 27 A CB -0.638 18.303 19.000 -0.100 0.000 0.823 27 A HN 0.324 nan 8.150 nan 0.000 0.442 28 L N -0.674 120.530 121.223 -0.033 0.000 2.083 28 L HA -0.108 4.233 4.340 0.001 0.000 0.209 28 L C 2.582 179.413 176.870 -0.065 0.000 1.083 28 L CA 1.323 56.143 54.840 -0.034 0.000 0.752 28 L CB -0.691 41.353 42.059 -0.025 0.000 0.899 28 L HN 0.484 nan 8.230 nan 0.000 0.433 29 G N -0.305 108.457 108.800 -0.062 0.000 2.480 29 G HA2 -0.285 3.676 3.960 0.001 0.000 0.216 29 G HA3 -0.285 3.676 3.960 0.001 0.000 0.216 29 G C 1.600 176.458 174.900 -0.069 0.000 1.200 29 G CA 0.664 45.725 45.100 -0.066 0.000 0.782 29 G HN 0.310 nan 8.290 nan 0.000 0.554 30 R N -0.386 120.070 120.500 -0.073 0.000 2.091 30 R HA -0.027 4.313 4.340 0.001 0.000 0.238 30 R C 2.565 178.837 176.300 -0.046 0.000 1.136 30 R CA 1.188 57.244 56.100 -0.073 0.000 0.959 30 R CB -0.661 29.590 30.300 -0.081 0.000 0.856 30 R HN 0.364 nan 8.270 nan 0.000 0.437 31 L N 1.322 122.548 121.223 0.006 0.000 2.013 31 L HA -0.221 4.119 4.340 0.001 0.000 0.212 31 L C 2.033 178.920 176.870 0.028 0.000 1.073 31 L CA 1.769 56.665 54.840 0.094 0.000 0.753 31 L CB -0.319 41.790 42.059 0.084 0.000 0.890 31 L HN 0.129 nan 8.230 nan 0.000 0.432 32 L N -1.704 119.498 121.223 -0.035 0.000 2.093 32 L HA -0.174 4.166 4.340 0.001 0.000 0.208 32 L C 2.311 179.112 176.870 -0.115 0.000 1.085 32 L CA 1.012 55.810 54.840 -0.070 0.000 0.755 32 L CB -0.792 41.230 42.059 -0.061 0.000 0.904 32 L HN 0.177 nan 8.230 nan 0.000 0.435 33 V N -1.486 118.358 119.914 -0.117 0.000 2.379 33 V HA -0.162 3.959 4.120 0.001 0.000 0.245 33 V C 2.239 178.199 176.094 -0.223 0.000 1.044 33 V CA 1.289 63.506 62.300 -0.138 0.000 1.036 33 V CB -0.449 31.305 31.823 -0.115 0.000 0.664 33 V HN 0.231 nan 8.190 nan 0.000 0.453 34 V N -1.713 118.008 119.914 -0.323 0.000 2.951 34 V HA 0.028 4.149 4.120 0.001 0.000 0.255 34 V C 0.449 175.944 176.094 -0.998 0.000 1.088 34 V CA 0.915 62.839 62.300 -0.627 0.000 1.109 34 V CB -0.568 30.805 31.823 -0.751 0.000 0.724 34 V HN 0.624 nan 8.190 nan 0.000 0.471 35 Y N -0.681 119.373 120.300 -0.411 0.000 2.628 35 Y HA 0.408 4.959 4.550 0.001 0.000 0.354 35 Y C -2.201 173.165 175.900 -0.890 0.000 1.061 35 Y CA -2.457 55.080 58.100 -0.939 0.000 1.251 35 Y CB 0.909 38.706 38.460 -1.105 0.000 1.098 35 Y HN 0.104 nan 8.280 nan 0.000 0.626 36 P HA -0.101 nan 4.420 nan 0.000 0.233 36 P C 1.129 178.376 177.300 -0.089 0.000 1.167 36 P CA 0.995 63.984 63.100 -0.184 0.000 0.770 36 P CB -0.051 31.614 31.700 -0.058 0.000 0.837 37 W N 0.322 121.663 121.300 0.067 0.000 2.525 37 W HA -0.042 4.618 4.660 0.001 0.000 0.259 37 W C 1.313 177.837 176.519 0.008 0.000 1.253 37 W CA 1.403 58.752 57.345 0.007 0.000 1.262 37 W CB -2.385 27.077 29.460 0.005 0.000 1.122 37 W HN -0.083 nan 8.180 nan 0.000 0.607 38 T N -1.786 112.649 114.554 -0.197 0.000 3.072 38 T HA -0.106 4.244 4.350 0.001 0.000 0.266 38 T C 1.481 176.292 174.700 0.184 0.000 1.127 38 T CA 1.378 63.545 62.100 0.111 0.000 1.107 38 T CB -0.417 68.471 68.868 0.033 0.000 0.910 38 T HN 0.448 nan 8.240 nan 0.000 0.513 39 Q N 0.521 120.358 119.800 0.063 0.000 2.172 39 Q HA 0.082 4.423 4.340 0.001 0.000 0.200 39 Q C 2.520 178.526 176.000 0.009 0.000 0.964 39 Q CA 0.791 56.633 55.803 0.066 0.000 0.855 39 Q CB -0.191 28.555 28.738 0.013 0.000 0.918 39 Q HN 0.502 nan 8.270 nan 0.000 0.444 40 R N 0.137 120.597 120.500 -0.067 0.000 2.091 40 R HA -0.193 4.148 4.340 0.001 0.000 0.238 40 R C 1.634 177.814 176.300 -0.200 0.000 1.136 40 R CA 1.513 57.520 56.100 -0.156 0.000 0.959 40 R CB -0.160 29.991 30.300 -0.250 0.000 0.856 40 R HN 0.357 nan 8.270 nan 0.000 0.437 41 Y N -1.147 119.053 120.300 -0.167 0.000 2.293 41 Y HA -0.143 4.407 4.550 0.001 0.000 0.291 41 Y C 0.862 176.411 175.900 -0.584 0.000 1.137 41 Y CA 0.565 58.440 58.100 -0.375 0.000 1.202 41 Y CB 0.129 38.273 38.460 -0.527 0.000 0.990 41 Y HN -0.001 nan 8.280 nan 0.000 0.537 42 F N 0.757 120.600 119.950 -0.178 0.000 2.986 42 F HA 0.104 4.632 4.527 0.001 0.000 0.297 42 F C 0.983 176.542 175.800 -0.402 0.000 1.210 42 F CA -0.926 56.722 58.000 -0.586 0.000 1.346 42 F CB -0.200 38.173 39.000 -1.045 0.000 1.007 42 F HN 0.123 nan 8.300 nan 0.000 0.512 43 D N -1.028 119.338 120.400 -0.057 0.000 2.311 43 D HA -0.218 4.423 4.640 0.001 0.000 0.212 43 D C 1.903 178.260 176.300 0.096 0.000 0.972 43 D CA 1.163 55.171 54.000 0.014 0.000 0.887 43 D CB -0.352 40.453 40.800 0.008 0.000 0.915 43 D HN 0.261 nan 8.370 nan 0.000 0.497 44 S N -1.415 114.393 115.700 0.180 0.000 2.605 44 S HA 0.099 4.569 4.470 0.001 0.000 0.217 44 S C 0.173 175.101 174.600 0.547 0.000 0.958 44 S CA -0.691 57.706 58.200 0.328 0.000 0.919 44 S CB -0.580 62.825 63.200 0.342 0.000 0.780 44 S HN 0.107 nan 8.310 nan 0.000 0.507 45 F N 2.107 122.103 119.950 0.077 0.000 2.684 45 F HA 0.515 5.042 4.527 0.001 0.000 0.298 45 F C 1.531 177.348 175.800 0.028 0.000 1.120 45 F CA -0.627 57.401 58.000 0.046 0.000 1.332 45 F CB -0.154 38.855 39.000 0.016 0.000 0.986 45 F HN 0.344 nan 8.300 nan 0.000 0.524 46 G N 0.934 109.854 108.800 0.200 0.000 2.568 46 G HA2 -0.208 3.752 3.960 0.001 0.000 0.222 46 G HA3 -0.208 3.752 3.960 0.001 0.000 0.222 46 G C -0.486 174.472 174.900 0.096 0.000 1.321 46 G CA -0.366 44.803 45.100 0.114 0.000 0.893 46 G HN 0.378 nan 8.290 nan 0.000 0.569 47 D N -0.016 120.422 120.400 0.064 0.000 2.339 47 D HA 0.414 5.054 4.640 0.001 0.000 0.245 47 D C 0.498 176.825 176.300 0.046 0.000 1.115 47 D CA -0.140 53.889 54.000 0.047 0.000 0.917 47 D CB 1.316 42.135 40.800 0.031 0.000 1.192 47 D HN 0.616 nan 8.370 nan 0.000 0.428 48 L N 1.980 123.222 121.223 0.032 0.000 2.861 48 L HA 0.044 4.384 4.340 0.001 0.000 0.290 48 L C 1.377 178.250 176.870 0.005 0.000 1.346 48 L CA -0.398 54.454 54.840 0.020 0.000 0.779 48 L CB 0.747 42.817 42.059 0.019 0.000 1.143 48 L HN 0.455 nan 8.230 nan 0.000 0.548 49 S N -1.765 113.939 115.700 0.006 0.000 2.461 49 S HA 0.072 4.542 4.470 0.001 0.000 0.228 49 S C 0.852 175.449 174.600 -0.006 0.000 1.005 49 S CA 0.436 58.637 58.200 0.001 0.000 0.942 49 S CB 0.067 63.269 63.200 0.004 0.000 0.776 49 S HN 0.520 nan 8.310 nan 0.000 0.514 50 S N -0.963 114.731 115.700 -0.010 0.000 2.656 50 S HA 0.792 5.263 4.470 0.001 0.000 0.273 50 S C 0.821 175.408 174.600 -0.022 0.000 1.168 50 S CA -0.408 57.782 58.200 -0.016 0.000 0.817 50 S CB 0.895 64.087 63.200 -0.013 0.000 1.146 50 S HN 0.403 nan 8.310 nan 0.000 0.475 51 A N 1.585 124.388 122.820 -0.028 0.000 1.948 51 A HA -0.033 4.287 4.320 0.001 0.000 0.220 51 A C 2.146 179.713 177.584 -0.028 0.000 1.177 51 A CA 2.574 54.590 52.037 -0.034 0.000 0.636 51 A CB -1.702 17.276 19.000 -0.037 0.000 0.815 51 A HN 1.060 nan 8.150 nan 0.000 0.449 52 S N 0.385 116.073 115.700 -0.021 0.000 2.335 52 S HA 0.040 4.510 4.470 0.001 0.000 0.217 52 S C 2.336 176.929 174.600 -0.013 0.000 1.032 52 S CA 1.078 59.268 58.200 -0.016 0.000 0.985 52 S CB -0.921 62.272 63.200 -0.012 0.000 0.896 52 S HN 0.919 nan 8.310 nan 0.000 0.445 53 A N 1.961 124.776 122.820 -0.008 0.000 2.009 53 A HA -0.138 4.183 4.320 0.001 0.000 0.222 53 A C 2.012 179.597 177.584 0.001 0.000 1.175 53 A CA 1.797 53.833 52.037 -0.001 0.000 0.651 53 A CB -0.994 18.007 19.000 0.003 0.000 0.815 53 A HN 0.752 nan 8.150 nan 0.000 0.459 54 I N -5.339 115.226 120.570 -0.008 0.000 3.891 54 I HA 0.278 4.449 4.170 0.001 0.000 0.331 54 I C 1.014 177.120 176.117 -0.019 0.000 1.406 54 I CA 0.202 61.497 61.300 -0.010 0.000 1.139 54 I CB 0.427 38.415 38.000 -0.021 0.000 1.056 54 I HN 0.108 nan 8.210 nan 0.000 0.399 55 M N 0.065 119.654 119.600 -0.018 0.000 2.180 55 M HA 0.331 4.811 4.480 0.001 0.000 0.266 55 M C 1.832 178.120 176.300 -0.019 0.000 1.200 55 M CA 0.813 56.098 55.300 -0.024 0.000 1.101 55 M CB 0.325 32.906 32.600 -0.031 0.000 1.769 55 M HN 0.365 nan 8.290 nan 0.000 0.609 56 G N 0.720 109.511 108.800 -0.014 0.000 2.683 56 G HA2 -0.090 3.871 3.960 0.001 0.000 0.213 56 G HA3 -0.090 3.871 3.960 0.001 0.000 0.213 56 G C 0.677 175.571 174.900 -0.010 0.000 1.142 56 G CA -0.080 45.013 45.100 -0.012 0.000 0.793 56 G HN 0.386 nan 8.290 nan 0.000 0.534 57 N N 1.633 120.330 118.700 -0.005 0.000 2.347 57 N HA 0.018 4.758 4.740 0.001 0.000 0.278 57 N C -1.466 174.036 175.510 -0.014 0.000 1.367 57 N CA -0.861 52.189 53.050 -0.000 0.000 0.898 57 N CB 1.440 39.939 38.487 0.020 0.000 1.203 57 N HN -0.008 nan 8.380 nan 0.000 0.491 58 P HA -0.101 nan 4.420 nan 0.000 0.219 58 P C 1.011 178.271 177.300 -0.066 0.000 1.146 58 P CA 1.190 64.268 63.100 -0.037 0.000 0.808 58 P CB 0.308 31.988 31.700 -0.034 0.000 0.779 59 K N -0.597 119.744 120.400 -0.098 0.000 2.167 59 K HA -0.029 4.292 4.320 0.001 0.000 0.203 59 K C 1.763 178.216 176.600 -0.245 0.000 1.052 59 K CA 0.597 56.745 56.287 -0.232 0.000 0.956 59 K CB -0.337 31.970 32.500 -0.322 0.000 0.735 59 K HN -0.112 nan 8.250 nan 0.000 0.451 60 V N 1.809 121.688 119.914 -0.059 0.000 2.307 60 V HA -0.255 3.865 4.120 0.001 0.000 0.245 60 V C 1.870 177.973 176.094 0.015 0.000 1.045 60 V CA 1.782 64.102 62.300 0.032 0.000 1.024 60 V CB -0.315 31.528 31.823 0.033 0.000 0.651 60 V HN 0.331 nan 8.190 nan 0.000 0.449 61 K N 0.785 121.179 120.400 -0.010 0.000 2.026 61 K HA -0.138 4.182 4.320 0.001 0.000 0.208 61 K C 2.315 178.915 176.600 -0.001 0.000 1.048 61 K CA 1.575 57.858 56.287 -0.006 0.000 0.929 61 K CB -0.525 31.966 32.500 -0.016 0.000 0.713 61 K HN 0.447 nan 8.250 nan 0.000 0.439 62 A N 1.333 124.138 122.820 -0.025 0.000 1.908 62 A HA -0.243 4.077 4.320 0.001 0.000 0.218 62 A C 2.036 179.620 177.584 -0.000 0.000 1.181 62 A CA 1.919 53.938 52.037 -0.030 0.000 0.627 62 A CB -0.814 18.143 19.000 -0.072 0.000 0.818 62 A HN 0.432 nan 8.150 nan 0.000 0.445 63 H N -0.766 118.258 119.070 -0.076 0.000 2.389 63 H HA 0.035 4.592 4.556 0.001 0.000 0.299 63 H C 2.060 177.425 175.328 0.060 0.000 1.081 63 H CA 1.569 57.626 56.048 0.014 0.000 1.345 63 H CB -0.299 29.519 29.762 0.093 0.000 1.393 63 H HN 0.393 nan 8.280 nan 0.000 0.520 64 G N 0.074 108.961 108.800 0.146 0.000 2.625 64 G HA2 -0.199 3.762 3.960 0.001 0.000 0.214 64 G HA3 -0.199 3.762 3.960 0.001 0.000 0.214 64 G C 1.523 176.457 174.900 0.057 0.000 1.132 64 G CA 0.424 45.583 45.100 0.099 0.000 0.782 64 G HN 0.393 nan 8.290 nan 0.000 0.538 65 K N 0.691 121.111 120.400 0.033 0.000 2.099 65 K HA 0.035 4.355 4.320 0.001 0.000 0.203 65 K C 2.210 178.833 176.600 0.039 0.000 1.047 65 K CA 0.404 56.712 56.287 0.035 0.000 0.963 65 K CB -0.095 32.416 32.500 0.018 0.000 0.759 65 K HN 0.062 nan 8.250 nan 0.000 0.451 66 K N 0.853 121.245 120.400 -0.014 0.000 2.211 66 K HA -0.084 4.236 4.320 0.001 0.000 0.204 66 K C 2.059 178.674 176.600 0.026 0.000 1.047 66 K CA 1.045 57.315 56.287 -0.029 0.000 0.935 66 K CB -0.192 32.228 32.500 -0.134 0.000 0.728 66 K HN 0.056 nan 8.250 nan 0.000 0.452 67 V N 1.370 121.309 119.914 0.043 0.000 2.379 67 V HA -0.177 3.943 4.120 0.001 0.000 0.245 67 V C 2.266 178.485 176.094 0.208 0.000 1.044 67 V CA 1.131 63.516 62.300 0.141 0.000 1.036 67 V CB -0.343 31.579 31.823 0.165 0.000 0.664 67 V HN 0.119 nan 8.190 nan 0.000 0.453 68 I N 0.626 121.307 120.570 0.186 0.000 2.439 68 I HA -0.167 4.004 4.170 0.001 0.000 0.251 68 I C 2.030 178.343 176.117 0.326 0.000 1.139 68 I CA 1.582 63.045 61.300 0.272 0.000 1.438 68 I CB -0.365 37.770 38.000 0.224 0.000 1.085 68 I HN 0.333 nan 8.210 nan 0.000 0.427 69 N N 0.026 118.858 118.700 0.220 0.000 2.270 69 N HA -0.091 4.650 4.740 0.001 0.000 0.181 69 N C 1.893 177.503 175.510 0.166 0.000 1.016 69 N CA 0.992 54.152 53.050 0.183 0.000 0.870 69 N CB -0.185 38.369 38.487 0.112 0.000 0.979 69 N HN 0.404 nan 8.380 nan 0.000 0.431 70 A N 0.534 123.467 122.820 0.187 0.000 1.898 70 A HA -0.110 4.210 4.320 0.001 0.000 0.216 70 A C 1.913 179.660 177.584 0.271 0.000 1.181 70 A CA 0.840 52.989 52.037 0.186 0.000 0.620 70 A CB -0.852 18.318 19.000 0.284 0.000 0.819 70 A HN 0.356 nan 8.150 nan 0.000 0.442 71 F N 1.155 121.224 119.950 0.198 0.000 2.161 71 F HA -0.217 4.310 4.527 0.001 0.000 0.300 71 F C 2.011 177.817 175.800 0.010 0.000 1.089 71 F CA 1.955 60.039 58.000 0.140 0.000 1.282 71 F CB -0.264 38.795 39.000 0.098 0.000 1.010 71 F HN 0.312 nan 8.300 nan 0.000 0.485 72 N N 0.354 119.183 118.700 0.214 0.000 2.166 72 N HA -0.197 4.543 4.740 0.001 0.000 0.186 72 N C 1.486 176.980 175.510 -0.028 0.000 1.019 72 N CA 1.640 54.742 53.050 0.087 0.000 0.856 72 N CB -0.331 38.300 38.487 0.240 0.000 0.993 72 N HN 0.190 nan 8.380 nan 0.000 0.426 73 D N -0.548 119.854 120.400 0.004 0.000 2.092 73 D HA -0.107 4.533 4.640 0.001 0.000 0.193 73 D C 1.913 178.182 176.300 -0.053 0.000 0.994 73 D CA 1.433 55.431 54.000 -0.003 0.000 0.828 73 D CB -0.983 39.760 40.800 -0.095 0.000 0.963 73 D HN 0.396 nan 8.370 nan 0.000 0.450 74 G N 1.104 109.829 108.800 -0.125 0.000 2.624 74 G HA2 -0.298 3.663 3.960 0.001 0.000 0.221 74 G HA3 -0.298 3.663 3.960 0.001 0.000 0.221 74 G C 1.773 176.549 174.900 -0.208 0.000 1.169 74 G CA 1.211 46.233 45.100 -0.131 0.000 0.771 74 G HN 0.319 nan 8.290 nan 0.000 0.598 75 L N -0.118 120.913 121.223 -0.320 0.000 2.046 75 L HA -0.067 4.273 4.340 0.001 0.000 0.208 75 L C 2.963 179.691 176.870 -0.236 0.000 1.077 75 L CA 1.279 55.937 54.840 -0.304 0.000 0.747 75 L CB -0.367 41.472 42.059 -0.367 0.000 0.896 75 L HN 0.080 nan 8.230 nan 0.000 0.432 76 K N -0.291 119.956 120.400 -0.255 0.000 2.148 76 K HA -0.076 4.244 4.320 0.001 0.000 0.204 76 K C 0.486 176.728 176.600 -0.598 0.000 1.050 76 K CA 1.254 57.282 56.287 -0.432 0.000 0.942 76 K CB -0.161 32.009 32.500 -0.550 0.000 0.724 76 K HN 0.483 nan 8.250 nan 0.000 0.446 77 H N -0.341 118.661 119.070 -0.113 0.000 2.591 77 H HA 0.234 4.791 4.556 0.001 0.000 0.241 77 H C 0.839 176.113 175.328 -0.091 0.000 1.292 77 H CA -0.188 55.800 56.048 -0.099 0.000 1.022 77 H CB -0.094 29.600 29.762 -0.113 0.000 1.875 77 H HN -0.095 nan 8.280 nan 0.000 0.570 78 L N 0.038 121.238 121.223 -0.040 0.000 2.450 78 L HA -0.154 4.186 4.340 0.001 0.000 0.224 78 L C 1.407 178.265 176.870 -0.021 0.000 1.149 78 L CA 0.829 55.643 54.840 -0.044 0.000 0.816 78 L CB -0.029 41.981 42.059 -0.082 0.000 0.932 78 L HN 0.488 nan 8.230 nan 0.000 0.449 79 D N 0.226 120.621 120.400 -0.009 0.000 2.104 79 D HA -0.167 4.474 4.640 0.001 0.000 0.194 79 D C 0.910 177.207 176.300 -0.005 0.000 0.994 79 D CA 1.403 55.399 54.000 -0.006 0.000 0.830 79 D CB -0.121 40.682 40.800 0.004 0.000 0.959 79 D HN 0.191 nan 8.370 nan 0.000 0.452 80 N N 0.295 119.001 118.700 0.010 0.000 2.762 80 N HA 0.067 4.807 4.740 0.001 0.000 0.252 80 N C 0.653 176.172 175.510 0.015 0.000 1.269 80 N CA -0.188 52.861 53.050 -0.003 0.000 0.799 80 N CB 0.557 39.031 38.487 -0.021 0.000 1.173 80 N HN -0.180 nan 8.380 nan 0.000 0.516 81 L N 1.553 122.803 121.223 0.046 0.000 2.093 81 L HA -0.064 4.277 4.340 0.001 0.000 0.208 81 L C 1.563 178.564 176.870 0.218 0.000 1.085 81 L CA 1.567 56.495 54.840 0.146 0.000 0.755 81 L CB -0.598 41.538 42.059 0.128 0.000 0.904 81 L HN 0.430 nan 8.230 nan 0.000 0.435 82 K N -0.372 120.086 120.400 0.098 0.000 2.031 82 K HA -0.017 4.304 4.320 0.001 0.000 0.205 82 K C 2.151 178.832 176.600 0.135 0.000 1.049 82 K CA 1.096 57.430 56.287 0.077 0.000 0.939 82 K CB -1.001 31.357 32.500 -0.237 0.000 0.717 82 K HN 0.257 nan 8.250 nan 0.000 0.438 83 G N 0.665 109.481 108.800 0.027 0.000 2.433 83 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 83 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 83 G C 1.505 176.388 174.900 -0.029 0.000 1.186 83 G CA 1.532 46.634 45.100 0.002 0.000 0.779 83 G HN 0.273 nan 8.290 nan 0.000 0.543 84 T N 0.750 115.233 114.554 -0.118 0.000 2.699 84 T HA -0.135 4.216 4.350 0.001 0.000 0.268 84 T C 1.737 176.222 174.700 -0.359 0.000 1.036 84 T CA 1.241 63.147 62.100 -0.324 0.000 1.147 84 T CB -0.312 68.266 68.868 -0.483 0.000 0.862 84 T HN 0.284 nan 8.240 nan 0.000 0.446 85 F N 0.310 120.278 119.950 0.030 0.000 2.664 85 F HA 0.491 5.018 4.527 0.000 0.000 0.303 85 F C 2.057 177.897 175.800 0.068 0.000 1.092 85 F CA -0.431 57.589 58.000 0.033 0.000 1.305 85 F CB -0.194 38.797 39.000 -0.015 0.000 1.054 85 F HN 0.081 nan 8.300 nan 0.000 0.565 86 A N 0.297 123.263 122.820 0.243 0.000 1.859 86 A HA -0.332 3.988 4.320 0.001 0.000 0.217 86 A C 1.967 179.622 177.584 0.119 0.000 1.198 86 A CA 2.484 54.639 52.037 0.196 0.000 0.629 86 A CB -1.157 17.949 19.000 0.176 0.000 0.830 86 A HN 0.516 nan 8.150 nan 0.000 0.446 87 H N -0.496 118.602 119.070 0.047 0.000 2.290 87 H HA -0.050 4.506 4.556 0.001 0.000 0.298 87 H C 1.851 177.220 175.328 0.067 0.000 1.087 87 H CA 2.072 58.141 56.048 0.036 0.000 1.291 87 H CB -0.223 29.551 29.762 0.019 0.000 1.369 87 H HN 0.354 nan 8.280 nan 0.000 0.492 88 L N -0.604 120.815 121.223 0.328 0.000 2.191 88 L HA -0.168 4.172 4.340 0.001 0.000 0.212 88 L C 2.773 179.805 176.870 0.271 0.000 1.103 88 L CA 1.153 56.203 54.840 0.350 0.000 0.769 88 L CB -0.418 41.880 42.059 0.398 0.000 0.908 88 L HN 0.329 nan 8.230 nan 0.000 0.438 89 S N -0.282 115.485 115.700 0.112 0.000 2.355 89 S HA -0.238 4.232 4.470 0.001 0.000 0.222 89 S C 1.941 176.539 174.600 -0.004 0.000 1.031 89 S CA 1.523 59.734 58.200 0.019 0.000 0.993 89 S CB -0.057 63.033 63.200 -0.183 0.000 0.859 89 S HN 0.452 nan 8.310 nan 0.000 0.453 90 E N 0.124 120.273 120.200 -0.085 0.000 2.070 90 E HA -0.212 4.139 4.350 0.001 0.000 0.197 90 E C 2.123 178.635 176.600 -0.146 0.000 1.004 90 E CA 1.497 57.801 56.400 -0.159 0.000 0.805 90 E CB -0.305 29.276 29.700 -0.199 0.000 0.744 90 E HN 0.503 nan 8.360 nan 0.000 0.451 91 L N 0.353 121.526 121.223 -0.084 0.000 1.989 91 L HA -0.208 4.132 4.340 0.001 0.000 0.211 91 L C 1.977 178.790 176.870 -0.095 0.000 1.071 91 L CA 2.097 56.890 54.840 -0.079 0.000 0.749 91 L CB -0.341 41.725 42.059 0.012 0.000 0.890 91 L HN 0.203 nan 8.230 nan 0.000 0.431 92 H N -2.593 116.481 119.070 0.007 0.000 2.563 92 H HA -0.064 4.492 4.556 0.000 0.000 0.272 92 H C 1.829 177.179 175.328 0.036 0.000 1.005 92 H CA 1.022 57.123 56.048 0.089 0.000 1.171 92 H CB 0.004 29.946 29.762 0.299 0.000 1.351 92 H HN 0.509 nan 8.280 nan 0.000 0.602 93 C N -0.659 118.575 119.300 -0.109 0.000 2.370 93 C HA 0.043 4.504 4.460 0.001 0.000 0.348 93 C C 1.906 176.662 174.990 -0.390 0.000 1.477 93 C CA 0.179 58.930 59.018 -0.445 0.000 2.302 93 C CB 0.007 27.142 27.740 -1.008 0.000 2.220 93 C HN 0.416 nan 8.230 nan 0.000 0.625 94 D N 0.667 120.870 120.400 -0.328 0.000 2.224 94 D HA -0.035 4.606 4.640 0.001 0.000 0.205 94 D C 1.875 177.951 176.300 -0.374 0.000 0.965 94 D CA 1.161 54.999 54.000 -0.270 0.000 0.852 94 D CB -0.124 40.568 40.800 -0.181 0.000 0.947 94 D HN 0.459 nan 8.370 nan 0.000 0.494 95 K N -0.856 119.302 120.400 -0.403 0.000 2.464 95 K HA 0.304 4.624 4.320 0.001 0.000 0.206 95 K C 1.244 177.638 176.600 -0.344 0.000 1.186 95 K CA 0.177 56.269 56.287 -0.326 0.000 0.990 95 K CB 0.624 33.027 32.500 -0.161 0.000 1.003 95 K HN 0.020 nan 8.250 nan 0.000 0.562 96 L N -0.490 120.506 121.223 -0.377 0.000 2.642 96 L HA 0.228 4.569 4.340 0.001 0.000 0.233 96 L C -0.360 176.485 176.870 -0.041 0.000 1.077 96 L CA -0.267 54.464 54.840 -0.181 0.000 0.879 96 L CB 0.074 42.020 42.059 -0.189 0.000 1.151 96 L HN 0.211 nan 8.230 nan 0.000 0.495 97 H N 0.040 119.141 119.070 0.052 0.000 2.672 97 H HA -0.104 4.452 4.556 0.000 0.000 0.325 97 H C -0.443 174.954 175.328 0.116 0.000 1.158 97 H CA 0.127 56.236 56.048 0.102 0.000 1.134 97 H CB -1.918 27.902 29.762 0.096 0.000 1.553 97 H HN 0.042 nan 8.280 nan 0.000 0.419 98 V N 1.331 121.297 119.914 0.087 0.000 2.383 98 V HA 0.041 4.162 4.120 0.001 0.000 0.275 98 V C 0.932 176.916 176.094 -0.184 0.000 1.036 98 V CA -0.486 61.671 62.300 -0.239 0.000 0.889 98 V CB 1.712 33.297 31.823 -0.396 0.000 0.985 98 V HN 0.394 nan 8.190 nan 0.000 0.459 99 D N 6.848 127.142 120.400 -0.176 0.000 2.434 99 D HA 0.124 4.764 4.640 0.001 0.000 0.252 99 D C -1.464 174.509 176.300 -0.545 0.000 1.185 99 D CA -1.030 52.826 54.000 -0.240 0.000 0.886 99 D CB 1.489 42.219 40.800 -0.117 0.000 1.148 99 D HN 0.267 nan 8.370 nan 0.000 0.483 100 P HA -0.217 nan 4.420 nan 0.000 0.218 100 P C 0.901 177.877 177.300 -0.540 0.000 1.146 100 P CA 0.994 63.601 63.100 -0.820 0.000 0.820 100 P CB 0.156 31.556 31.700 -0.499 0.000 0.778 101 E N 0.374 120.372 120.200 -0.338 0.000 2.160 101 E HA -0.227 4.123 4.350 0.001 0.000 0.195 101 E C 1.441 177.925 176.600 -0.194 0.000 0.991 101 E CA 1.748 58.032 56.400 -0.194 0.000 0.810 101 E CB -1.238 28.383 29.700 -0.132 0.000 0.742 101 E HN 0.278 nan 8.360 nan 0.000 0.466 102 N N -0.984 117.537 118.700 -0.298 0.000 2.364 102 N HA -0.100 4.641 4.740 0.001 0.000 0.183 102 N C 0.949 176.363 175.510 -0.159 0.000 1.022 102 N CA 1.105 54.024 53.050 -0.219 0.000 0.883 102 N CB -0.159 38.181 38.487 -0.245 0.000 0.965 102 N HN 0.159 nan 8.380 nan 0.000 0.438 103 F N 1.157 121.051 119.950 -0.094 0.000 2.128 103 F HA -0.009 4.518 4.527 0.000 0.000 0.295 103 F C 2.347 178.107 175.800 -0.068 0.000 1.100 103 F CA 0.804 58.744 58.000 -0.100 0.000 1.260 103 F CB -0.794 38.117 39.000 -0.149 0.000 1.009 103 F HN 0.085 nan 8.300 nan 0.000 0.476 104 R N 0.782 121.350 120.500 0.113 0.000 2.148 104 R HA -0.098 4.242 4.340 0.001 0.000 0.227 104 R C 1.914 178.228 176.300 0.023 0.000 1.103 104 R CA 1.285 57.422 56.100 0.062 0.000 0.983 104 R CB -1.053 29.268 30.300 0.036 0.000 0.874 104 R HN 0.313 nan 8.270 nan 0.000 0.451 105 L N 0.648 121.849 121.223 -0.036 0.000 1.994 105 L HA -0.169 4.171 4.340 0.001 0.000 0.208 105 L C 2.539 179.381 176.870 -0.046 0.000 1.071 105 L CA 0.900 55.662 54.840 -0.129 0.000 0.745 105 L CB -0.514 41.359 42.059 -0.310 0.000 0.892 105 L HN 0.211 nan 8.230 nan 0.000 0.431 106 L N 0.374 121.606 121.223 0.015 0.000 2.046 106 L HA -0.079 4.261 4.340 0.001 0.000 0.208 106 L C 2.380 179.282 176.870 0.054 0.000 1.077 106 L CA 2.083 56.957 54.840 0.058 0.000 0.747 106 L CB -1.251 40.876 42.059 0.113 0.000 0.896 106 L HN 0.176 nan 8.230 nan 0.000 0.432 107 G N -0.513 108.332 108.800 0.075 0.000 2.556 107 G HA2 -0.399 3.561 3.960 0.001 0.000 0.220 107 G HA3 -0.399 3.561 3.960 0.001 0.000 0.220 107 G C 1.437 176.380 174.900 0.072 0.000 1.156 107 G CA 1.312 46.467 45.100 0.091 0.000 0.766 107 G HN 0.633 nan 8.290 nan 0.000 0.583 108 N N -0.292 118.446 118.700 0.065 0.000 2.223 108 N HA -0.075 4.666 4.740 0.001 0.000 0.185 108 N C 2.249 177.788 175.510 0.048 0.000 1.016 108 N CA 0.983 54.075 53.050 0.070 0.000 0.863 108 N CB -0.135 38.397 38.487 0.076 0.000 0.983 108 N HN 0.196 nan 8.380 nan 0.000 0.429 109 M N 0.764 120.383 119.600 0.031 0.000 2.175 109 M HA -0.039 4.442 4.480 0.001 0.000 0.264 109 M C 2.052 178.308 176.300 -0.074 0.000 1.063 109 M CA 1.069 56.367 55.300 -0.003 0.000 1.119 109 M CB -0.814 31.793 32.600 0.012 0.000 1.377 109 M HN 0.182 nan 8.290 nan 0.000 0.415 110 I N -0.471 120.045 120.570 -0.090 0.000 2.179 110 I HA -0.264 3.907 4.170 0.001 0.000 0.242 110 I C 2.389 178.410 176.117 -0.160 0.000 1.088 110 I CA 0.960 62.158 61.300 -0.170 0.000 1.357 110 I CB -0.650 37.192 38.000 -0.263 0.000 1.051 110 I HN 0.014 nan 8.210 nan 0.000 0.409 111 V N 2.017 121.903 119.914 -0.045 0.000 2.324 111 V HA -0.287 3.833 4.120 0.001 0.000 0.250 111 V C 2.260 178.315 176.094 -0.065 0.000 1.060 111 V CA 2.545 64.865 62.300 0.033 0.000 1.042 111 V CB -0.610 31.302 31.823 0.149 0.000 0.650 111 V HN 0.568 nan 8.190 nan 0.000 0.450 112 I N -2.780 117.748 120.570 -0.069 0.000 3.427 112 I HA 0.049 4.220 4.170 0.001 0.000 0.288 112 I C 2.075 178.096 176.117 -0.160 0.000 1.249 112 I CA 0.708 61.962 61.300 -0.076 0.000 1.421 112 I CB -0.052 37.953 38.000 0.009 0.000 1.086 112 I HN 0.036 nan 8.210 nan 0.000 0.448 113 V N 1.949 121.720 119.914 -0.237 0.000 2.427 113 V HA -0.217 3.904 4.120 0.001 0.000 0.248 113 V C 2.623 178.450 176.094 -0.445 0.000 1.051 113 V CA 1.841 63.931 62.300 -0.350 0.000 1.048 113 V CB -0.490 31.073 31.823 -0.433 0.000 0.666 113 V HN 0.449 nan 8.190 nan 0.000 0.456 114 L N 0.281 121.181 121.223 -0.539 0.000 2.012 114 L HA -0.129 4.211 4.340 0.001 0.000 0.210 114 L C 2.626 178.941 176.870 -0.925 0.000 1.073 114 L CA 1.940 56.323 54.840 -0.761 0.000 0.748 114 L CB -1.136 40.296 42.059 -1.045 0.000 0.891 114 L HN 0.464 nan 8.230 nan 0.000 0.431 115 G N -1.606 106.596 108.800 -0.996 0.000 2.404 115 G HA2 -0.299 3.662 3.960 0.001 0.000 0.215 115 G HA3 -0.299 3.662 3.960 0.001 0.000 0.215 115 G C 1.533 176.352 174.900 -0.134 0.000 1.174 115 G CA 0.677 45.478 45.100 -0.499 0.000 0.780 115 G HN 0.414 nan 8.290 nan 0.000 0.537 116 H N 0.290 119.266 119.070 -0.157 0.000 2.352 116 H HA -0.108 4.449 4.556 0.001 0.000 0.299 116 H C 2.163 177.506 175.328 0.026 0.000 1.097 116 H CA 1.924 57.947 56.048 -0.042 0.000 1.311 116 H CB -0.427 29.318 29.762 -0.028 0.000 1.377 116 H HN 0.559 nan 8.280 nan 0.000 0.504 117 H N -0.305 118.749 119.070 -0.026 0.000 2.333 117 H HA -0.029 4.527 4.556 0.001 0.000 0.302 117 H C 2.322 177.579 175.328 -0.119 0.000 1.075 117 H CA 1.069 57.080 56.048 -0.062 0.000 1.348 117 H CB 0.386 30.082 29.762 -0.109 0.000 1.393 117 H HN 0.263 nan 8.280 nan 0.000 0.509 118 L N -0.040 121.170 121.223 -0.023 0.000 2.558 118 L HA 0.122 4.463 4.340 0.001 0.000 0.225 118 L C 1.510 178.387 176.870 0.013 0.000 1.128 118 L CA 0.295 55.127 54.840 -0.012 0.000 0.868 118 L CB 0.131 42.196 42.059 0.010 0.000 1.006 118 L HN 0.446 nan 8.230 nan 0.000 0.454 119 G N 0.705 109.499 108.800 -0.010 0.000 2.531 119 G HA2 -0.345 3.615 3.960 0.001 0.000 0.274 119 G HA3 -0.345 3.615 3.960 0.001 0.000 0.274 119 G C 0.591 175.526 174.900 0.058 0.000 1.159 119 G CA 0.102 45.200 45.100 -0.002 0.000 0.969 119 G HN 0.213 nan 8.290 nan 0.000 0.554 120 K N 1.237 121.665 120.400 0.046 0.000 2.546 120 K HA 0.120 4.441 4.320 0.001 0.000 0.198 120 K C 1.713 178.361 176.600 0.080 0.000 1.028 120 K CA 0.589 56.912 56.287 0.061 0.000 1.150 120 K CB 0.137 32.658 32.500 0.035 0.000 0.876 120 K HN 0.598 nan 8.250 nan 0.000 0.508 121 E N -0.450 119.815 120.200 0.108 0.000 2.415 121 E HA -0.003 4.348 4.350 0.001 0.000 0.197 121 E C -0.238 176.487 176.600 0.208 0.000 1.007 121 E CA -0.109 56.369 56.400 0.130 0.000 0.890 121 E CB 0.254 30.025 29.700 0.119 0.000 0.891 121 E HN 0.070 nan 8.360 nan 0.000 0.496 122 F N 3.071 123.043 119.950 0.037 0.000 2.659 122 F HA 0.032 4.559 4.527 0.001 0.000 0.360 122 F C 0.636 176.467 175.800 0.052 0.000 1.218 122 F CA -0.313 57.714 58.000 0.045 0.000 1.317 122 F CB -0.631 38.376 39.000 0.012 0.000 1.697 122 F HN -0.228 nan 8.300 nan 0.000 0.637 123 T N 1.264 115.801 114.554 -0.028 0.000 2.900 123 T HA 0.154 4.504 4.350 0.001 0.000 0.307 123 T C -1.395 173.211 174.700 -0.156 0.000 1.065 123 T CA -1.462 60.605 62.100 -0.055 0.000 1.105 123 T CB 1.281 70.139 68.868 -0.017 0.000 0.979 123 T HN 0.163 nan 8.240 nan 0.000 0.544 124 P HA -0.116 nan 4.420 nan 0.000 0.218 124 P C 1.539 178.773 177.300 -0.110 0.000 1.152 124 P CA 1.020 64.060 63.100 -0.101 0.000 0.857 124 P CB -0.308 31.364 31.700 -0.047 0.000 0.787 125 C N -0.856 118.394 119.300 -0.084 0.000 2.432 125 C HA -0.057 4.404 4.460 0.001 0.000 0.277 125 C C 2.902 177.844 174.990 -0.079 0.000 1.249 125 C CA 1.108 60.086 59.018 -0.066 0.000 1.725 125 C CB -1.803 25.915 27.740 -0.037 0.000 2.028 125 C HN 0.250 nan 8.230 nan 0.000 0.477 126 A N 0.107 122.865 122.820 -0.102 0.000 1.865 126 A HA -0.304 4.016 4.320 0.001 0.000 0.217 126 A C 2.164 179.685 177.584 -0.104 0.000 1.191 126 A CA 2.163 54.165 52.037 -0.058 0.000 0.623 126 A CB -1.014 17.951 19.000 -0.058 0.000 0.826 126 A HN 0.723 nan 8.150 nan 0.000 0.444 127 Q N -0.619 118.867 119.800 -0.523 0.000 2.096 127 Q HA -0.247 4.094 4.340 0.001 0.000 0.208 127 Q C 2.198 178.184 176.000 -0.024 0.000 0.993 127 Q CA 2.277 57.820 55.803 -0.434 0.000 0.862 127 Q CB -0.404 28.087 28.738 -0.412 0.000 0.915 127 Q HN 0.632 nan 8.270 nan 0.000 0.416 128 A N 0.589 123.376 122.820 -0.054 0.000 1.877 128 A HA -0.151 4.169 4.320 0.001 0.000 0.216 128 A C 2.322 179.894 177.584 -0.020 0.000 1.186 128 A CA 1.863 53.884 52.037 -0.027 0.000 0.620 128 A CB -1.177 17.788 19.000 -0.058 0.000 0.822 128 A HN 0.603 nan 8.150 nan 0.000 0.443 129 A N -1.215 121.577 122.820 -0.047 0.000 1.917 129 A HA -0.119 4.202 4.320 0.001 0.000 0.219 129 A C 1.996 179.500 177.584 -0.134 0.000 1.182 129 A CA 1.739 53.703 52.037 -0.122 0.000 0.633 129 A CB -0.800 18.088 19.000 -0.187 0.000 0.819 129 A HN 0.514 nan 8.150 nan 0.000 0.448 130 F N -0.690 119.294 119.950 0.056 0.000 2.259 130 F HA -0.120 4.407 4.527 0.001 0.000 0.298 130 F C 2.750 178.630 175.800 0.134 0.000 1.088 130 F CA 1.271 59.362 58.000 0.151 0.000 1.358 130 F CB -0.100 39.074 39.000 0.290 0.000 1.040 130 F HN 0.148 nan 8.300 nan 0.000 0.505 131 Q N 0.961 120.909 119.800 0.245 0.000 2.002 131 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 131 Q C 2.198 178.261 176.000 0.106 0.000 0.988 131 Q CA 1.668 57.566 55.803 0.158 0.000 0.843 131 Q CB -0.590 28.203 28.738 0.092 0.000 0.908 131 Q HN 0.333 nan 8.270 nan 0.000 0.420 132 K N -0.397 120.031 120.400 0.046 0.000 2.113 132 K HA -0.134 4.186 4.320 0.001 0.000 0.208 132 K C 2.124 178.742 176.600 0.031 0.000 1.047 132 K CA 1.312 57.614 56.287 0.026 0.000 0.928 132 K CB -0.085 32.402 32.500 -0.022 0.000 0.716 132 K HN 0.006 nan 8.250 nan 0.000 0.446 133 V N 0.683 120.609 119.914 0.019 0.000 2.283 133 V HA -0.222 3.899 4.120 0.001 0.000 0.243 133 V C 2.246 178.362 176.094 0.037 0.000 1.039 133 V CA 1.876 64.164 62.300 -0.019 0.000 1.016 133 V CB -0.359 31.409 31.823 -0.093 0.000 0.650 133 V HN 0.266 nan 8.190 nan 0.000 0.449 134 V N -0.609 119.415 119.914 0.184 0.000 2.490 134 V HA -0.153 3.967 4.120 0.001 0.000 0.250 134 V C 2.428 178.589 176.094 0.111 0.000 1.061 134 V CA 1.904 64.346 62.300 0.237 0.000 1.064 134 V CB -1.436 30.571 31.823 0.306 0.000 0.670 134 V HN 0.384 nan 8.190 nan 0.000 0.461 135 A N 1.567 124.438 122.820 0.086 0.000 1.855 135 A HA 0.075 4.395 4.320 0.001 0.000 0.215 135 A C 2.460 180.056 177.584 0.019 0.000 1.191 135 A CA 2.006 54.075 52.037 0.053 0.000 0.613 135 A CB -1.623 17.412 19.000 0.057 0.000 0.829 135 A HN 0.695 nan 8.150 nan 0.000 0.442 136 G N -0.484 108.324 108.800 0.013 0.000 2.476 136 G HA2 -0.186 3.774 3.960 0.001 0.000 0.218 136 G HA3 -0.186 3.774 3.960 0.001 0.000 0.218 136 G C 1.490 176.356 174.900 -0.057 0.000 1.164 136 G CA 1.361 46.456 45.100 -0.009 0.000 0.768 136 G HN 0.348 nan 8.290 nan 0.000 0.560 137 V N 1.303 121.155 119.914 -0.103 0.000 2.594 137 V HA -0.090 4.030 4.120 0.001 0.000 0.253 137 V C 3.190 179.061 176.094 -0.371 0.000 1.069 137 V CA 1.871 64.010 62.300 -0.269 0.000 1.082 137 V CB -0.552 31.128 31.823 -0.238 0.000 0.680 137 V HN 0.515 nan 8.190 nan 0.000 0.469 138 A N 0.596 123.309 122.820 -0.178 0.000 1.874 138 A HA -0.137 4.184 4.320 0.001 0.000 0.214 138 A C 2.487 180.000 177.584 -0.119 0.000 1.189 138 A CA 1.809 53.762 52.037 -0.140 0.000 0.615 138 A CB -0.621 18.393 19.000 0.022 0.000 0.830 138 A HN 0.652 nan 8.150 nan 0.000 0.443 139 S N -0.178 115.492 115.700 -0.049 0.000 2.489 139 S HA 0.254 4.724 4.470 0.001 0.000 0.228 139 S C 1.951 176.569 174.600 0.031 0.000 0.995 139 S CA 0.960 59.164 58.200 0.007 0.000 0.934 139 S CB -0.346 62.871 63.200 0.029 0.000 0.771 139 S HN 0.772 nan 8.310 nan 0.000 0.522 140 A N 2.495 125.296 122.820 -0.030 0.000 1.865 140 A HA 0.107 4.427 4.320 0.001 0.000 0.217 140 A C 2.128 179.703 177.584 -0.015 0.000 1.191 140 A CA 1.438 53.515 52.037 0.068 0.000 0.623 140 A CB -0.942 18.046 19.000 -0.020 0.000 0.826 140 A HN 0.556 nan 8.150 nan 0.000 0.444 141 L N -1.023 119.975 121.223 -0.377 0.000 2.622 141 L HA 0.010 4.351 4.340 0.001 0.000 0.233 141 L C 2.303 179.055 176.870 -0.198 0.000 1.156 141 L CA 0.443 54.958 54.840 -0.542 0.000 0.866 141 L CB -0.129 41.127 42.059 -1.340 0.000 0.980 141 L HN 0.477 nan 8.230 nan 0.000 0.448 142 A N -1.164 121.646 122.820 -0.017 0.000 2.229 142 A HA -0.033 4.287 4.320 0.001 0.000 0.211 142 A C 1.769 179.482 177.584 0.214 0.000 1.193 142 A CA 0.130 52.234 52.037 0.111 0.000 0.879 142 A CB -0.432 18.593 19.000 0.042 0.000 0.911 142 A HN 0.595 nan 8.150 nan 0.000 0.492 143 H N -1.482 117.685 119.070 0.161 0.000 2.567 143 H HA 0.214 4.770 4.556 0.000 0.000 0.276 143 H C 0.913 176.337 175.328 0.161 0.000 1.016 143 H CA 1.496 57.625 56.048 0.136 0.000 1.186 143 H CB -0.102 29.706 29.762 0.076 0.000 1.351 143 H HN 0.134 nan 8.280 nan 0.000 0.605 144 K N 0.355 120.752 120.400 -0.005 0.000 2.437 144 K HA 0.234 4.554 4.320 0.001 0.000 0.205 144 K C -1.084 175.502 176.600 -0.024 0.000 1.026 144 K CA -0.195 56.072 56.287 -0.033 0.000 1.153 144 K CB -0.012 32.372 32.500 -0.193 0.000 0.863 144 K HN 0.434 nan 8.250 nan 0.000 0.502 145 Y N 0.000 120.309 120.300 0.014 0.000 2.660 145 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 145 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 145 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758