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 3gqg_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQYH 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 0.000 175.837 176.094 -0.428 0.000 1.182 1 V CA 0.000 62.046 62.300 -0.423 0.000 1.235 1 V CB 0.000 31.415 31.823 -0.681 0.000 1.184 2 E N 5.203 125.163 120.200 -0.400 0.000 2.129 2 E HA 0.444 4.809 4.350 0.025 0.000 0.268 2 E C -1.233 175.221 176.600 -0.245 0.000 0.900 2 E CA -0.095 56.164 56.400 -0.235 0.000 0.755 2 E CB 1.522 31.160 29.700 -0.103 0.000 1.117 2 E HN 0.617 nan 8.360 nan 0.000 0.410 3 W N 1.705 123.024 121.300 0.031 0.000 2.381 3 W HA 0.293 4.967 4.660 0.024 0.000 0.329 3 W C 1.055 177.593 176.519 0.031 0.000 1.157 3 W CA -0.668 56.700 57.345 0.038 0.000 1.240 3 W CB 0.914 30.404 29.460 0.051 0.000 1.199 3 W HN 0.275 nan 8.180 nan 0.000 0.579 4 T N -1.751 112.979 114.554 0.292 0.000 2.874 4 T HA 0.145 4.511 4.350 0.025 0.000 0.281 4 T C 0.708 175.506 174.700 0.163 0.000 0.994 4 T CA -0.566 61.640 62.100 0.177 0.000 1.015 4 T CB 1.310 70.252 68.868 0.123 0.000 1.028 4 T HN 0.384 nan 8.240 nan 0.000 0.523 5 D N 0.401 120.864 120.400 0.104 0.000 2.123 5 D HA -0.086 4.570 4.640 0.025 0.000 0.196 5 D C 1.862 178.200 176.300 0.064 0.000 0.992 5 D CA 1.215 55.258 54.000 0.073 0.000 0.833 5 D CB -0.216 40.615 40.800 0.051 0.000 0.954 5 D HN 0.615 nan 8.370 nan 0.000 0.455 6 K N 1.415 121.855 120.400 0.068 0.000 2.063 6 K HA -0.158 4.177 4.320 0.025 0.000 0.208 6 K C 1.803 178.446 176.600 0.071 0.000 1.048 6 K CA 1.346 57.667 56.287 0.058 0.000 0.928 6 K CB -0.263 32.269 32.500 0.054 0.000 0.713 6 K HN 0.157 nan 8.250 nan 0.000 0.442 7 E N -0.234 120.037 120.200 0.118 0.000 2.051 7 E HA -0.164 4.201 4.350 0.025 0.000 0.192 7 E C 2.153 178.780 176.600 0.046 0.000 0.991 7 E CA 1.300 57.794 56.400 0.157 0.000 0.799 7 E CB -0.077 29.838 29.700 0.359 0.000 0.748 7 E HN 0.273 nan 8.360 nan 0.000 0.449 8 R N 0.334 120.838 120.500 0.006 0.000 2.096 8 R HA -0.076 4.280 4.340 0.025 0.000 0.235 8 R C 2.526 178.784 176.300 -0.070 0.000 1.127 8 R CA 1.338 57.366 56.100 -0.119 0.000 0.968 8 R CB -0.179 30.068 30.300 -0.088 0.000 0.861 8 R HN 0.020 nan 8.270 nan 0.000 0.440 9 S N 1.013 116.706 115.700 -0.012 0.000 2.368 9 S HA -0.073 4.413 4.470 0.025 0.000 0.224 9 S C 1.999 176.610 174.600 0.018 0.000 1.029 9 S CA 0.980 59.183 58.200 0.004 0.000 0.988 9 S CB -0.144 63.067 63.200 0.018 0.000 0.838 9 S HN 0.188 nan 8.310 nan 0.000 0.462 10 I N 1.522 122.107 120.570 0.026 0.000 2.179 10 I HA -0.177 4.008 4.170 0.025 0.000 0.242 10 I C 2.006 178.160 176.117 0.061 0.000 1.088 10 I CA 0.955 62.279 61.300 0.041 0.000 1.357 10 I CB -0.332 37.697 38.000 0.047 0.000 1.051 10 I HN 0.241 nan 8.210 nan 0.000 0.409 11 I N 0.040 120.634 120.570 0.040 0.000 2.226 11 I HA -0.293 3.893 4.170 0.025 0.000 0.245 11 I C 2.770 178.956 176.117 0.115 0.000 1.100 11 I CA 1.478 62.815 61.300 0.062 0.000 1.374 11 I CB -1.362 36.513 38.000 -0.209 0.000 1.057 11 I HN 0.239 nan 8.210 nan 0.000 0.413 12 S N 0.541 116.249 115.700 0.013 0.000 2.359 12 S HA -0.254 4.231 4.470 0.025 0.000 0.224 12 S C 1.884 176.539 174.600 0.091 0.000 1.035 12 S CA 2.085 60.303 58.200 0.029 0.000 1.018 12 S CB -0.240 62.952 63.200 -0.014 0.000 0.876 12 S HN 0.468 nan 8.310 nan 0.000 0.448 13 D N 0.811 121.269 120.400 0.096 0.000 2.084 13 D HA -0.078 4.577 4.640 0.025 0.000 0.194 13 D C 1.925 178.349 176.300 0.207 0.000 0.990 13 D CA 1.565 55.662 54.000 0.162 0.000 0.826 13 D CB -0.515 40.364 40.800 0.131 0.000 0.971 13 D HN 0.522 nan 8.370 nan 0.000 0.453 14 I N -0.555 120.074 120.570 0.098 0.000 2.151 14 I HA -0.296 3.889 4.170 0.025 0.000 0.243 14 I C 2.080 178.119 176.117 -0.130 0.000 1.080 14 I CA 1.007 62.277 61.300 -0.050 0.000 1.339 14 I CB -0.338 37.572 38.000 -0.150 0.000 1.039 14 I HN 0.008 nan 8.210 nan 0.000 0.409 15 F N 0.720 120.678 119.950 0.015 0.000 2.367 15 F HA -0.140 4.402 4.527 0.025 0.000 0.298 15 F C 2.820 178.657 175.800 0.062 0.000 1.094 15 F CA 1.263 59.281 58.000 0.029 0.000 1.409 15 F CB -0.441 38.572 39.000 0.022 0.000 1.064 15 F HN 0.105 nan 8.300 nan 0.000 0.528 16 S N -1.612 114.173 115.700 0.141 0.000 2.481 16 S HA -0.123 4.363 4.470 0.025 0.000 0.231 16 S C 1.412 175.926 174.600 -0.144 0.000 0.996 16 S CA 0.945 59.135 58.200 -0.017 0.000 0.942 16 S CB -0.599 62.522 63.200 -0.131 0.000 0.768 16 S HN 0.459 nan 8.310 nan 0.000 0.520 17 H N -0.221 118.866 119.070 0.027 0.000 2.652 17 H HA 0.374 4.945 4.556 0.025 0.000 0.274 17 H C 0.224 175.529 175.328 -0.037 0.000 1.021 17 H CA -0.162 55.883 56.048 -0.005 0.000 1.187 17 H CB 0.017 29.759 29.762 -0.034 0.000 1.505 17 H HN 0.433 nan 8.280 nan 0.000 0.530 18 M N 2.733 122.347 119.600 0.023 0.000 2.303 18 M HA -0.043 4.452 4.480 0.025 0.000 0.350 18 M C -0.189 176.103 176.300 -0.013 0.000 1.518 18 M CA 0.090 55.302 55.300 -0.146 0.000 1.070 18 M CB 0.283 32.620 32.600 -0.438 0.000 1.910 18 M HN -0.113 nan 8.290 nan 0.000 0.458 19 D N 4.498 124.865 120.400 -0.055 0.000 2.441 19 D HA 0.065 4.721 4.640 0.025 0.000 0.221 19 D C -0.024 176.281 176.300 0.009 0.000 1.156 19 D CA 0.107 54.128 54.000 0.035 0.000 0.896 19 D CB 0.086 40.893 40.800 0.011 0.000 1.028 19 D HN 0.647 nan 8.370 nan 0.000 0.509 20 Y N 1.484 121.754 120.300 -0.050 0.000 2.242 20 Y HA -0.097 4.468 4.550 0.026 0.000 0.291 20 Y C 1.757 177.627 175.900 -0.049 0.000 1.137 20 Y CA 0.900 58.939 58.100 -0.102 0.000 1.181 20 Y CB 0.075 38.383 38.460 -0.252 0.000 0.989 20 Y HN 0.383 nan 8.280 nan 0.000 0.527 21 D N -0.788 119.707 120.400 0.159 0.000 2.363 21 D HA -0.097 4.558 4.640 0.025 0.000 0.220 21 D C 1.447 177.779 176.300 0.054 0.000 0.994 21 D CA 0.965 55.027 54.000 0.104 0.000 0.890 21 D CB -0.103 40.754 40.800 0.096 0.000 0.906 21 D HN 0.427 nan 8.370 nan 0.000 0.530 22 D N -0.409 120.008 120.400 0.027 0.000 2.290 22 D HA -0.025 4.630 4.640 0.025 0.000 0.224 22 D C 1.967 178.248 176.300 -0.033 0.000 0.967 22 D CA 0.264 54.259 54.000 -0.007 0.000 0.893 22 D CB 0.283 41.069 40.800 -0.022 0.000 1.037 22 D HN -0.126 nan 8.370 nan 0.000 0.477 23 I N 0.937 121.468 120.570 -0.066 0.000 2.286 23 I HA 0.011 4.196 4.170 0.025 0.000 0.245 23 I C 2.489 178.573 176.117 -0.054 0.000 1.104 23 I CA 1.295 62.536 61.300 -0.097 0.000 1.397 23 I CB -1.549 36.343 38.000 -0.180 0.000 1.072 23 I HN 0.150 nan 8.210 nan 0.000 0.417 24 G N 2.334 111.119 108.800 -0.025 0.000 2.459 24 G HA2 -0.195 3.780 3.960 0.025 0.000 0.217 24 G HA3 -0.195 3.780 3.960 0.025 0.000 0.217 24 G C -0.479 174.442 174.900 0.035 0.000 1.183 24 G CA 0.719 45.834 45.100 0.025 0.000 0.776 24 G HN 0.303 nan 8.290 nan 0.000 0.552 25 P HA -0.004 nan 4.420 nan 0.000 0.217 25 P C 1.794 179.091 177.300 -0.004 0.000 1.150 25 P CA 1.292 64.408 63.100 0.025 0.000 0.832 25 P CB 0.025 31.741 31.700 0.027 0.000 0.787 26 K N -0.530 119.859 120.400 -0.018 0.000 2.057 26 K HA -0.047 4.288 4.320 0.025 0.000 0.206 26 K C 2.144 178.721 176.600 -0.038 0.000 1.050 26 K CA 1.496 57.761 56.287 -0.037 0.000 0.935 26 K CB -0.614 31.855 32.500 -0.051 0.000 0.715 26 K HN 0.036 nan 8.250 nan 0.000 0.439 27 A N 1.219 124.024 122.820 -0.024 0.000 1.898 27 A HA -0.128 4.208 4.320 0.025 0.000 0.216 27 A C 2.066 179.652 177.584 0.004 0.000 1.181 27 A CA 1.030 53.063 52.037 -0.007 0.000 0.620 27 A CB -0.423 18.587 19.000 0.017 0.000 0.819 27 A HN 0.206 nan 8.150 nan 0.000 0.442 28 L N -0.203 121.026 121.223 0.010 0.000 2.093 28 L HA -0.049 4.307 4.340 0.025 0.000 0.208 28 L C 2.525 179.347 176.870 -0.080 0.000 1.085 28 L CA 2.294 57.130 54.840 -0.007 0.000 0.755 28 L CB -0.558 41.512 42.059 0.019 0.000 0.904 28 L HN 0.285 nan 8.230 nan 0.000 0.435 29 S N -0.491 115.163 115.700 -0.075 0.000 2.359 29 S HA -0.232 4.253 4.470 0.025 0.000 0.224 29 S C 2.104 176.641 174.600 -0.105 0.000 1.035 29 S CA 1.573 59.714 58.200 -0.098 0.000 1.018 29 S CB -0.377 62.782 63.200 -0.069 0.000 0.876 29 S HN 0.441 nan 8.310 nan 0.000 0.448 30 R N 0.106 120.554 120.500 -0.087 0.000 2.096 30 R HA -0.095 4.260 4.340 0.025 0.000 0.235 30 R C 2.643 178.865 176.300 -0.130 0.000 1.127 30 R CA 1.406 57.442 56.100 -0.107 0.000 0.968 30 R CB -0.689 29.559 30.300 -0.086 0.000 0.861 30 R HN 0.485 nan 8.270 nan 0.000 0.440 31 C N 0.495 119.753 119.300 -0.070 0.000 2.432 31 C HA -0.035 4.441 4.460 0.025 0.000 0.277 31 C C 2.449 177.367 174.990 -0.120 0.000 1.249 31 C CA 0.725 59.729 59.018 -0.023 0.000 1.725 31 C CB -0.998 26.771 27.740 0.048 0.000 2.028 31 C HN 0.569 nan 8.230 nan 0.000 0.477 32 L N 0.099 121.231 121.223 -0.152 0.000 2.275 32 L HA -0.078 4.278 4.340 0.025 0.000 0.215 32 L C 2.250 178.993 176.870 -0.211 0.000 1.119 32 L CA 1.231 55.954 54.840 -0.194 0.000 0.790 32 L CB -0.411 41.508 42.059 -0.235 0.000 0.919 32 L HN 0.428 nan 8.230 nan 0.000 0.443 33 I N -1.589 118.858 120.570 -0.205 0.000 2.385 33 I HA -0.138 4.048 4.170 0.025 0.000 0.244 33 I C 2.254 178.210 176.117 -0.269 0.000 1.089 33 I CA 0.462 61.641 61.300 -0.201 0.000 1.410 33 I CB -0.007 37.897 38.000 -0.160 0.000 1.117 33 I HN -0.099 nan 8.210 nan 0.000 0.429 34 V N -0.121 119.568 119.914 -0.376 0.000 2.548 34 V HA -0.189 3.946 4.120 0.025 0.000 0.249 34 V C 0.137 175.750 176.094 -0.800 0.000 1.055 34 V CA 1.400 63.335 62.300 -0.609 0.000 1.065 34 V CB -0.614 30.709 31.823 -0.834 0.000 0.681 34 V HN 0.355 nan 8.190 nan 0.000 0.462 35 Y N -0.650 119.353 120.300 -0.496 0.000 2.490 35 Y HA 0.388 4.946 4.550 0.013 0.000 0.346 35 Y C -2.001 173.238 175.900 -1.101 0.000 1.023 35 Y CA -3.097 54.342 58.100 -1.103 0.000 1.142 35 Y CB 0.410 38.284 38.460 -0.977 0.000 1.126 35 Y HN 0.173 nan 8.280 nan 0.000 0.647 36 P HA -0.124 nan 4.420 nan 0.000 0.230 36 P C 1.110 178.314 177.300 -0.159 0.000 1.158 36 P CA 1.071 63.996 63.100 -0.292 0.000 0.769 36 P CB -0.148 31.459 31.700 -0.154 0.000 0.807 37 W N 0.621 121.938 121.300 0.027 0.000 2.525 37 W HA -0.063 4.603 4.660 0.011 0.000 0.259 37 W C 1.430 177.961 176.519 0.020 0.000 1.253 37 W CA 1.392 58.737 57.345 0.001 0.000 1.262 37 W CB -2.474 26.987 29.460 0.000 0.000 1.122 37 W HN -0.067 nan 8.180 nan 0.000 0.607 38 T N -1.518 112.925 114.554 -0.184 0.000 3.113 38 T HA -0.130 4.235 4.350 0.025 0.000 0.263 38 T C 1.412 176.231 174.700 0.198 0.000 1.143 38 T CA 1.218 63.355 62.100 0.062 0.000 1.090 38 T CB -0.510 68.361 68.868 0.005 0.000 0.922 38 T HN 0.460 nan 8.240 nan 0.000 0.521 39 Q N 0.371 120.216 119.800 0.076 0.000 2.500 39 Q HA 0.083 4.439 4.340 0.025 0.000 0.213 39 Q C 2.331 178.354 176.000 0.037 0.000 0.974 39 Q CA 0.220 56.100 55.803 0.128 0.000 0.918 39 Q CB -0.261 28.442 28.738 -0.058 0.000 0.980 39 Q HN 0.544 nan 8.270 nan 0.000 0.505 40 R N 0.526 120.966 120.500 -0.099 0.000 2.154 40 R HA -0.181 4.174 4.340 0.025 0.000 0.248 40 R C 0.745 176.711 176.300 -0.557 0.000 1.155 40 R CA 1.252 57.144 56.100 -0.347 0.000 0.979 40 R CB 0.060 30.051 30.300 -0.515 0.000 0.869 40 R HN 0.447 nan 8.270 nan 0.000 0.452 41 H N -1.941 116.934 119.070 -0.325 0.000 2.524 41 H HA 0.085 4.656 4.556 0.024 0.000 0.299 41 H C -0.372 174.282 175.328 -1.123 0.000 1.074 41 H CA 0.158 55.811 56.048 -0.659 0.000 1.115 41 H CB 0.294 29.582 29.762 -0.791 0.000 1.522 41 H HN 0.163 nan 8.280 nan 0.000 0.543 42 F N 0.054 119.815 119.950 -0.316 0.000 2.837 42 F HA 0.061 4.602 4.527 0.024 0.000 0.328 42 F C 1.933 177.589 175.800 -0.239 0.000 1.173 42 F CA -0.263 57.309 58.000 -0.714 0.000 1.160 42 F CB 0.401 38.845 39.000 -0.926 0.000 1.115 42 F HN 0.013 nan 8.300 nan 0.000 0.512 43 S N 0.352 116.086 115.700 0.057 0.000 2.404 43 S HA -0.248 4.237 4.470 0.025 0.000 0.230 43 S C 2.300 177.038 174.600 0.230 0.000 1.046 43 S CA 1.697 59.976 58.200 0.130 0.000 1.135 43 S CB -1.301 61.951 63.200 0.086 0.000 1.056 43 S HN 0.428 nan 8.310 nan 0.000 0.426 44 G N -0.310 108.656 108.800 0.277 0.000 2.807 44 G HA2 0.114 4.089 3.960 0.025 0.000 0.207 44 G HA3 0.114 4.089 3.960 0.025 0.000 0.207 44 G C 0.567 175.666 174.900 0.332 0.000 1.151 44 G CA -0.040 45.213 45.100 0.254 0.000 0.800 44 G HN 0.447 nan 8.290 nan 0.000 0.523 45 F N 1.149 121.167 119.950 0.113 0.000 2.641 45 F HA 0.285 4.829 4.527 0.028 0.000 0.298 45 F C 1.759 177.607 175.800 0.079 0.000 1.146 45 F CA 0.300 58.364 58.000 0.106 0.000 1.464 45 F CB -0.335 38.747 39.000 0.138 0.000 1.101 45 F HN 0.336 nan 8.300 nan 0.000 0.585 46 G N -0.190 108.759 108.800 0.248 0.000 2.408 46 G HA2 -0.163 3.812 3.960 0.025 0.000 0.682 46 G HA3 -0.163 3.812 3.960 0.025 0.000 0.682 46 G C -0.988 174.015 174.900 0.171 0.000 1.303 46 G CA -1.098 44.101 45.100 0.165 0.000 0.966 46 G HN 0.051 nan 8.290 nan 0.000 0.560 47 N N 0.336 119.122 118.700 0.144 0.000 2.406 47 N HA 0.318 5.074 4.740 0.025 0.000 0.265 47 N C 0.716 176.333 175.510 0.180 0.000 1.203 47 N CA -0.040 53.118 53.050 0.179 0.000 0.945 47 N CB -0.037 38.522 38.487 0.119 0.000 1.165 47 N HN 0.558 nan 8.380 nan 0.000 0.485 48 L N 3.792 125.133 121.223 0.197 0.000 3.141 48 L HA 0.278 4.634 4.340 0.025 0.000 0.263 48 L C 0.153 177.047 176.870 0.040 0.000 1.312 48 L CA -0.428 54.456 54.840 0.073 0.000 1.012 48 L CB -0.212 41.833 42.059 -0.023 0.000 1.408 48 L HN 0.374 nan 8.230 nan 0.000 0.559 49 Y N -0.047 120.255 120.300 0.004 0.000 2.578 49 Y HA 0.106 4.672 4.550 0.027 0.000 0.297 49 Y C 1.136 177.031 175.900 -0.008 0.000 1.176 49 Y CA 0.115 58.215 58.100 0.000 0.000 1.315 49 Y CB -0.042 38.422 38.460 0.007 0.000 1.031 49 Y HN 0.419 nan 8.280 nan 0.000 0.524 50 N N -0.559 118.199 118.700 0.097 0.000 2.272 50 N HA 0.343 5.098 4.740 0.025 0.000 0.305 50 N C 0.695 176.204 175.510 -0.001 0.000 1.103 50 N CA 0.398 53.475 53.050 0.044 0.000 0.791 50 N CB 1.954 40.471 38.487 0.050 0.000 1.356 50 N HN 0.049 nan 8.380 nan 0.000 0.486 51 A N 2.435 125.245 122.820 -0.017 0.000 1.902 51 A HA -0.107 4.228 4.320 0.025 0.000 0.217 51 A C 1.639 179.208 177.584 -0.026 0.000 1.181 51 A CA 1.245 53.261 52.037 -0.036 0.000 0.623 51 A CB -0.334 18.641 19.000 -0.042 0.000 0.818 51 A HN 0.813 nan 8.150 nan 0.000 0.443 52 E N -0.243 119.950 120.200 -0.012 0.000 2.208 52 E HA -0.055 4.310 4.350 0.025 0.000 0.193 52 E C 2.171 178.771 176.600 0.001 0.000 0.988 52 E CA 1.011 57.407 56.400 -0.007 0.000 0.828 52 E CB -0.314 29.385 29.700 -0.002 0.000 0.763 52 E HN 0.592 nan 8.360 nan 0.000 0.478 53 A N 0.831 123.658 122.820 0.011 0.000 2.067 53 A HA -0.019 4.317 4.320 0.025 0.000 0.217 53 A C 2.166 179.758 177.584 0.014 0.000 1.156 53 A CA 0.405 52.456 52.037 0.023 0.000 0.683 53 A CB -0.267 18.760 19.000 0.046 0.000 0.808 53 A HN 0.096 nan 8.150 nan 0.000 0.455 54 I N -0.213 120.352 120.570 -0.010 0.000 2.235 54 I HA -0.174 4.011 4.170 0.025 0.000 0.241 54 I C 2.133 178.230 176.117 -0.034 0.000 1.085 54 I CA 1.108 62.386 61.300 -0.037 0.000 1.378 54 I CB -0.281 37.675 38.000 -0.075 0.000 1.076 54 I HN 0.252 nan 8.210 nan 0.000 0.415 55 I N 0.872 121.423 120.570 -0.031 0.000 2.454 55 I HA -0.180 4.005 4.170 0.025 0.000 0.254 55 I C 2.245 178.357 176.117 -0.009 0.000 1.156 55 I CA 1.481 62.766 61.300 -0.026 0.000 1.433 55 I CB -0.852 37.130 38.000 -0.029 0.000 1.082 55 I HN 0.279 nan 8.210 nan 0.000 0.432 56 G N 0.413 109.213 108.800 0.000 0.000 3.042 56 G HA2 -0.086 3.889 3.960 0.025 0.000 0.212 56 G HA3 -0.086 3.889 3.960 0.025 0.000 0.212 56 G C 0.579 175.492 174.900 0.022 0.000 1.166 56 G CA -0.207 44.899 45.100 0.010 0.000 0.767 56 G HN 0.228 nan 8.290 nan 0.000 0.546 57 N N 0.981 119.696 118.700 0.027 0.000 2.408 57 N HA 0.345 5.100 4.740 0.025 0.000 0.257 57 N C 1.247 176.794 175.510 0.062 0.000 1.064 57 N CA 0.189 53.269 53.050 0.050 0.000 0.952 57 N CB 1.655 40.178 38.487 0.060 0.000 1.093 57 N HN -0.013 nan 8.380 nan 0.000 0.490 58 A N 4.424 127.280 122.820 0.060 0.000 1.970 58 A HA -0.090 4.245 4.320 0.025 0.000 0.216 58 A C 1.731 179.363 177.584 0.080 0.000 1.170 58 A CA 0.802 52.874 52.037 0.057 0.000 0.645 58 A CB -0.100 18.922 19.000 0.036 0.000 0.816 58 A HN 0.704 nan 8.150 nan 0.000 0.447 59 N N 0.439 119.191 118.700 0.086 0.000 2.142 59 N HA -0.117 4.639 4.740 0.025 0.000 0.186 59 N C 1.721 177.433 175.510 0.336 0.000 1.023 59 N CA 1.589 54.686 53.050 0.078 0.000 0.852 59 N CB -0.604 37.795 38.487 -0.146 0.000 0.998 59 N HN 0.251 nan 8.380 nan 0.000 0.424 60 V N 1.749 121.854 119.914 0.318 0.000 2.295 60 V HA -0.196 3.939 4.120 0.025 0.000 0.246 60 V C 2.457 178.635 176.094 0.141 0.000 1.049 60 V CA 1.858 64.258 62.300 0.166 0.000 1.024 60 V CB -0.989 30.823 31.823 -0.019 0.000 0.648 60 V HN 0.302 nan 8.190 nan 0.000 0.447 61 A N -0.145 122.741 122.820 0.110 0.000 1.933 61 A HA -0.094 4.241 4.320 0.025 0.000 0.218 61 A C 2.403 180.065 177.584 0.130 0.000 1.175 61 A CA 2.034 54.126 52.037 0.093 0.000 0.628 61 A CB -0.726 18.312 19.000 0.064 0.000 0.814 61 A HN 0.573 nan 8.150 nan 0.000 0.444 62 A N -1.287 121.625 122.820 0.153 0.000 1.930 62 A HA -0.159 4.176 4.320 0.025 0.000 0.217 62 A C 2.006 179.725 177.584 0.225 0.000 1.175 62 A CA 1.948 54.081 52.037 0.160 0.000 0.627 62 A CB -0.792 18.285 19.000 0.129 0.000 0.815 62 A HN 0.721 nan 8.150 nan 0.000 0.443 63 H N -0.667 118.540 119.070 0.229 0.000 2.495 63 H HA 0.071 4.642 4.556 0.025 0.000 0.287 63 H C 2.080 177.542 175.328 0.222 0.000 1.033 63 H CA 1.271 57.492 56.048 0.289 0.000 1.307 63 H CB -0.183 29.867 29.762 0.480 0.000 1.401 63 H HN 0.395 nan 8.280 nan 0.000 0.555 64 G N -0.021 108.914 108.800 0.225 0.000 2.421 64 G HA2 -0.159 3.816 3.960 0.025 0.000 0.217 64 G HA3 -0.159 3.816 3.960 0.025 0.000 0.217 64 G C 1.604 176.577 174.900 0.122 0.000 1.143 64 G CA 0.784 45.974 45.100 0.151 0.000 0.784 64 G HN 0.419 nan 8.290 nan 0.000 0.541 65 I N 0.477 121.125 120.570 0.130 0.000 2.286 65 I HA -0.093 4.092 4.170 0.025 0.000 0.245 65 I C 2.661 178.892 176.117 0.190 0.000 1.104 65 I CA 1.291 62.684 61.300 0.156 0.000 1.397 65 I CB -0.152 37.947 38.000 0.164 0.000 1.072 65 I HN 0.158 nan 8.210 nan 0.000 0.417 66 K N 1.442 121.922 120.400 0.134 0.000 2.009 66 K HA -0.184 4.151 4.320 0.025 0.000 0.210 66 K C 2.106 178.777 176.600 0.119 0.000 1.049 66 K CA 1.799 58.151 56.287 0.109 0.000 0.929 66 K CB -0.188 32.301 32.500 -0.018 0.000 0.714 66 K HN 0.096 nan 8.250 nan 0.000 0.440 67 V N 1.661 121.599 119.914 0.041 0.000 2.343 67 V HA -0.245 3.891 4.120 0.025 0.000 0.247 67 V C 2.408 178.610 176.094 0.179 0.000 1.051 67 V CA 1.617 63.979 62.300 0.104 0.000 1.036 67 V CB -0.441 31.456 31.823 0.123 0.000 0.654 67 V HN 0.377 nan 8.190 nan 0.000 0.451 68 L N -0.682 120.653 121.223 0.187 0.000 2.083 68 L HA -0.166 4.189 4.340 0.025 0.000 0.209 68 L C 2.402 179.497 176.870 0.375 0.000 1.083 68 L CA 1.986 56.959 54.840 0.222 0.000 0.752 68 L CB -0.867 41.262 42.059 0.116 0.000 0.899 68 L HN 0.370 nan 8.230 nan 0.000 0.433 69 H N -0.855 118.449 119.070 0.390 0.000 2.495 69 H HA 0.093 4.664 4.556 0.026 0.000 0.287 69 H C 2.012 177.465 175.328 0.209 0.000 1.033 69 H CA 0.854 57.082 56.048 0.300 0.000 1.307 69 H CB -0.273 29.533 29.762 0.074 0.000 1.401 69 H HN 0.459 nan 8.280 nan 0.000 0.555 70 G N 0.336 109.323 108.800 0.312 0.000 2.535 70 G HA2 -0.153 3.823 3.960 0.025 0.000 0.218 70 G HA3 -0.153 3.823 3.960 0.025 0.000 0.218 70 G C 1.694 176.794 174.900 0.333 0.000 1.122 70 G CA 0.155 45.410 45.100 0.259 0.000 0.769 70 G HN 0.321 nan 8.290 nan 0.000 0.549 71 L N 0.010 121.440 121.223 0.344 0.000 2.341 71 L HA 0.073 4.429 4.340 0.025 0.000 0.214 71 L C 2.059 179.068 176.870 0.231 0.000 1.115 71 L CA 0.223 55.273 54.840 0.351 0.000 0.820 71 L CB -0.149 42.172 42.059 0.437 0.000 0.944 71 L HN 0.021 nan 8.230 nan 0.000 0.452 72 D N 0.986 121.507 120.400 0.202 0.000 2.104 72 D HA -0.212 4.444 4.640 0.025 0.000 0.194 72 D C 2.176 178.488 176.300 0.020 0.000 0.994 72 D CA 1.368 55.414 54.000 0.076 0.000 0.830 72 D CB -0.168 40.722 40.800 0.150 0.000 0.959 72 D HN 0.398 nan 8.370 nan 0.000 0.452 73 R N 0.652 121.170 120.500 0.030 0.000 2.127 73 R HA -0.053 4.302 4.340 0.025 0.000 0.238 73 R C 2.219 178.523 176.300 0.007 0.000 1.134 73 R CA 1.709 57.776 56.100 -0.056 0.000 0.975 73 R CB -0.894 29.284 30.300 -0.203 0.000 0.865 73 R HN 0.155 nan 8.270 nan 0.000 0.447 74 G N 1.027 109.957 108.800 0.217 0.000 2.403 74 G HA2 -0.128 3.847 3.960 0.025 0.000 0.216 74 G HA3 -0.128 3.847 3.960 0.025 0.000 0.216 74 G C 1.490 176.538 174.900 0.247 0.000 1.154 74 G CA 0.626 45.943 45.100 0.362 0.000 0.784 74 G HN 0.174 nan 8.290 nan 0.000 0.538 75 V N 0.938 120.878 119.914 0.044 0.000 2.392 75 V HA -0.174 3.961 4.120 0.025 0.000 0.249 75 V C 2.585 178.588 176.094 -0.150 0.000 1.059 75 V CA 2.336 64.469 62.300 -0.278 0.000 1.051 75 V CB -0.345 31.145 31.823 -0.555 0.000 0.658 75 V HN 0.514 nan 8.190 nan 0.000 0.455 76 K N 0.067 120.420 120.400 -0.078 0.000 2.305 76 K HA 0.026 4.361 4.320 0.025 0.000 0.199 76 K C 1.002 177.583 176.600 -0.032 0.000 1.047 76 K CA 0.836 57.087 56.287 -0.059 0.000 0.976 76 K CB 0.104 32.574 32.500 -0.050 0.000 0.765 76 K HN 0.435 nan 8.250 nan 0.000 0.474 77 N N 1.081 119.783 118.700 0.002 0.000 2.699 77 N HA 0.091 4.846 4.740 0.025 0.000 0.317 77 N C 0.053 175.614 175.510 0.085 0.000 1.661 77 N CA -0.058 53.010 53.050 0.030 0.000 0.979 77 N CB 0.650 39.146 38.487 0.015 0.000 1.329 77 N HN 0.215 nan 8.380 nan 0.000 0.497 78 M N -0.128 119.501 119.600 0.049 0.000 2.296 78 M HA -0.063 4.433 4.480 0.025 0.000 0.265 78 M C 0.513 176.989 176.300 0.292 0.000 1.064 78 M CA 1.433 56.775 55.300 0.071 0.000 1.109 78 M CB 0.291 32.718 32.600 -0.288 0.000 1.396 78 M HN 0.018 nan 8.290 nan 0.000 0.430 79 D N -0.786 119.742 120.400 0.212 0.000 2.340 79 D HA 0.049 4.704 4.640 0.025 0.000 0.217 79 D C 0.092 176.486 176.300 0.156 0.000 1.081 79 D CA 0.409 54.553 54.000 0.240 0.000 0.842 79 D CB -0.013 40.895 40.800 0.180 0.000 0.934 79 D HN 0.260 nan 8.370 nan 0.000 0.511 80 N N 0.430 119.211 118.700 0.134 0.000 2.517 80 N HA 0.190 4.945 4.740 0.025 0.000 0.285 80 N C 1.039 176.615 175.510 0.109 0.000 1.528 80 N CA -0.041 53.065 53.050 0.094 0.000 0.892 80 N CB 0.250 38.770 38.487 0.055 0.000 1.356 80 N HN -0.047 nan 8.380 nan 0.000 0.495 81 I N -0.266 120.398 120.570 0.156 0.000 2.286 81 I HA -0.131 4.054 4.170 0.025 0.000 0.245 81 I C 2.256 178.492 176.117 0.198 0.000 1.104 81 I CA 0.957 62.380 61.300 0.206 0.000 1.397 81 I CB -0.172 37.936 38.000 0.180 0.000 1.072 81 I HN 0.275 nan 8.210 nan 0.000 0.417 82 A N 1.040 123.926 122.820 0.109 0.000 1.892 82 A HA -0.248 4.088 4.320 0.025 0.000 0.218 82 A C 2.545 180.183 177.584 0.089 0.000 1.188 82 A CA 2.202 54.289 52.037 0.083 0.000 0.631 82 A CB -0.910 18.118 19.000 0.046 0.000 0.822 82 A HN 0.441 nan 8.150 nan 0.000 0.447 83 A N -1.321 121.539 122.820 0.066 0.000 1.902 83 A HA -0.071 4.264 4.320 0.025 0.000 0.217 83 A C 2.303 179.895 177.584 0.014 0.000 1.181 83 A CA 2.276 54.337 52.037 0.038 0.000 0.623 83 A CB -1.279 17.737 19.000 0.027 0.000 0.818 83 A HN 0.443 nan 8.150 nan 0.000 0.443 84 T N -1.349 113.204 114.554 -0.002 0.000 2.746 84 T HA -0.144 4.222 4.350 0.025 0.000 0.267 84 T C 1.398 175.949 174.700 -0.249 0.000 1.039 84 T CA 1.699 63.718 62.100 -0.135 0.000 1.142 84 T CB -0.400 68.352 68.868 -0.194 0.000 0.866 84 T HN 0.577 nan 8.240 nan 0.000 0.444 85 Y N 0.763 121.041 120.300 -0.038 0.000 2.490 85 Y HA 0.423 4.990 4.550 0.027 0.000 0.281 85 Y C 2.267 178.143 175.900 -0.040 0.000 1.174 85 Y CA -0.331 57.736 58.100 -0.056 0.000 1.295 85 Y CB -0.468 37.927 38.460 -0.108 0.000 1.062 85 Y HN 0.179 nan 8.280 nan 0.000 0.522 86 A N 0.190 123.053 122.820 0.072 0.000 1.917 86 A HA -0.231 4.104 4.320 0.025 0.000 0.219 86 A C 1.964 179.568 177.584 0.034 0.000 1.182 86 A CA 2.250 54.318 52.037 0.050 0.000 0.633 86 A CB -0.486 18.534 19.000 0.034 0.000 0.819 86 A HN 0.323 nan 8.150 nan 0.000 0.448 87 D N -0.142 120.265 120.400 0.012 0.000 2.117 87 D HA -0.086 4.569 4.640 0.025 0.000 0.198 87 D C 1.966 178.292 176.300 0.044 0.000 0.982 87 D CA 0.987 54.993 54.000 0.010 0.000 0.828 87 D CB -0.290 40.504 40.800 -0.010 0.000 0.967 87 D HN 0.465 nan 8.370 nan 0.000 0.464 88 L N 0.539 121.809 121.223 0.079 0.000 2.093 88 L HA -0.141 4.214 4.340 0.025 0.000 0.208 88 L C 2.578 179.602 176.870 0.256 0.000 1.085 88 L CA 0.817 55.769 54.840 0.186 0.000 0.755 88 L CB -0.348 41.836 42.059 0.208 0.000 0.904 88 L HN 0.004 nan 8.230 nan 0.000 0.435 89 S N -0.809 114.972 115.700 0.135 0.000 2.368 89 S HA -0.189 4.297 4.470 0.025 0.000 0.225 89 S C 1.975 176.599 174.600 0.040 0.000 1.030 89 S CA 2.034 60.312 58.200 0.129 0.000 0.999 89 S CB -0.193 63.066 63.200 0.098 0.000 0.844 89 S HN 0.405 nan 8.310 nan 0.000 0.459 90 T N 2.517 117.065 114.554 -0.010 0.000 2.867 90 T HA 0.008 4.373 4.350 0.025 0.000 0.268 90 T C 1.640 176.276 174.700 -0.106 0.000 1.057 90 T CA 1.224 63.266 62.100 -0.097 0.000 1.136 90 T CB -0.408 68.427 68.868 -0.054 0.000 0.874 90 T HN 0.339 nan 8.240 nan 0.000 0.466 91 L N 0.756 121.958 121.223 -0.035 0.000 1.994 91 L HA -0.064 4.292 4.340 0.025 0.000 0.208 91 L C 2.160 178.945 176.870 -0.141 0.000 1.071 91 L CA 1.992 56.783 54.840 -0.081 0.000 0.745 91 L CB -0.734 41.295 42.059 -0.050 0.000 0.892 91 L HN 0.254 nan 8.230 nan 0.000 0.431 92 H N -1.586 117.462 119.070 -0.037 0.000 2.387 92 H HA -0.100 4.471 4.556 0.025 0.000 0.299 92 H C 2.508 177.771 175.328 -0.108 0.000 1.090 92 H CA 1.653 57.727 56.048 0.043 0.000 1.332 92 H CB -0.148 29.825 29.762 0.353 0.000 1.386 92 H HN 0.453 nan 8.280 nan 0.000 0.516 93 S N 0.058 115.554 115.700 -0.339 0.000 2.345 93 S HA -0.127 4.358 4.470 0.025 0.000 0.219 93 S C 1.809 176.163 174.600 -0.411 0.000 1.031 93 S CA 1.429 59.176 58.200 -0.754 0.000 0.984 93 S CB 0.051 62.457 63.200 -1.323 0.000 0.874 93 S HN 0.501 nan 8.310 nan 0.000 0.451 94 E N -0.471 119.523 120.200 -0.343 0.000 2.364 94 E HA 0.160 4.525 4.350 0.025 0.000 0.196 94 E C 2.072 178.450 176.600 -0.370 0.000 0.990 94 E CA 0.104 56.348 56.400 -0.260 0.000 0.886 94 E CB 0.236 29.852 29.700 -0.139 0.000 0.866 94 E HN 0.235 nan 8.360 nan 0.000 0.493 95 K N 0.309 120.478 120.400 -0.385 0.000 2.141 95 K HA 0.144 4.479 4.320 0.025 0.000 0.202 95 K C 1.819 178.145 176.600 -0.456 0.000 1.045 95 K CA 0.572 56.665 56.287 -0.324 0.000 0.971 95 K CB 0.365 32.747 32.500 -0.196 0.000 0.795 95 K HN 0.118 nan 8.250 nan 0.000 0.459 96 L N -0.383 120.573 121.223 -0.445 0.000 2.556 96 L HA 0.115 4.471 4.340 0.025 0.000 0.226 96 L C -0.164 176.630 176.870 -0.126 0.000 1.089 96 L CA 0.054 54.743 54.840 -0.252 0.000 0.864 96 L CB -0.113 41.800 42.059 -0.243 0.000 1.067 96 L HN 0.294 nan 8.230 nan 0.000 0.477 97 H N -1.058 118.040 119.070 0.047 0.000 2.820 97 H HA -0.112 4.458 4.556 0.025 0.000 0.295 97 H C 0.081 175.531 175.328 0.204 0.000 1.187 97 H CA 0.184 56.304 56.048 0.119 0.000 1.144 97 H CB -2.190 27.639 29.762 0.111 0.000 1.354 97 H HN 0.077 nan 8.280 nan 0.000 0.395 98 V N 1.937 121.930 119.914 0.131 0.000 2.479 98 V HA -0.036 4.099 4.120 0.025 0.000 0.281 98 V C 1.212 177.329 176.094 0.038 0.000 1.031 98 V CA -0.068 62.193 62.300 -0.066 0.000 1.038 98 V CB 1.234 32.926 31.823 -0.218 0.000 0.981 98 V HN 0.275 nan 8.190 nan 0.000 0.478 99 D N 8.091 128.509 120.400 0.030 0.000 2.451 99 D HA 0.045 4.700 4.640 0.025 0.000 0.254 99 D C -1.552 174.496 176.300 -0.421 0.000 1.204 99 D CA -1.581 52.358 54.000 -0.103 0.000 0.896 99 D CB 1.710 42.497 40.800 -0.022 0.000 1.136 99 D HN 0.261 nan 8.370 nan 0.000 0.499 100 P HA -0.051 nan 4.420 nan 0.000 0.226 100 P C 0.739 177.762 177.300 -0.462 0.000 1.153 100 P CA 0.556 63.180 63.100 -0.793 0.000 0.777 100 P CB 0.277 31.593 31.700 -0.641 0.000 0.794 101 D N -0.411 119.811 120.400 -0.296 0.000 2.263 101 D HA -0.146 4.509 4.640 0.025 0.000 0.208 101 D C 1.501 177.720 176.300 -0.136 0.000 0.971 101 D CA 1.027 54.929 54.000 -0.163 0.000 0.867 101 D CB -0.580 40.148 40.800 -0.119 0.000 0.929 101 D HN 0.143 nan 8.370 nan 0.000 0.492 102 N N -1.156 117.423 118.700 -0.202 0.000 2.289 102 N HA -0.122 4.633 4.740 0.025 0.000 0.184 102 N C 0.942 176.395 175.510 -0.096 0.000 1.016 102 N CA 0.404 53.384 53.050 -0.116 0.000 0.872 102 N CB -0.060 38.371 38.487 -0.094 0.000 0.973 102 N HN 0.175 nan 8.380 nan 0.000 0.433 103 F N 1.741 121.667 119.950 -0.040 0.000 2.186 103 F HA -0.046 4.497 4.527 0.026 0.000 0.299 103 F C 2.139 177.899 175.800 -0.067 0.000 1.090 103 F CA 0.781 58.741 58.000 -0.067 0.000 1.307 103 F CB -0.378 38.545 39.000 -0.128 0.000 1.019 103 F HN -0.072 nan 8.300 nan 0.000 0.489 104 K N 0.265 120.718 120.400 0.089 0.000 2.057 104 K HA -0.102 4.233 4.320 0.025 0.000 0.206 104 K C 2.155 178.753 176.600 -0.003 0.000 1.050 104 K CA 1.174 57.474 56.287 0.023 0.000 0.935 104 K CB -0.681 31.809 32.500 -0.017 0.000 0.715 104 K HN 0.319 nan 8.250 nan 0.000 0.439 105 L N 0.695 121.878 121.223 -0.066 0.000 2.027 105 L HA -0.173 4.182 4.340 0.025 0.000 0.206 105 L C 2.538 179.422 176.870 0.023 0.000 1.074 105 L CA 0.519 55.247 54.840 -0.187 0.000 0.745 105 L CB -0.523 41.264 42.059 -0.453 0.000 0.898 105 L HN 0.106 nan 8.230 nan 0.000 0.433 106 L N -0.392 120.872 121.223 0.068 0.000 2.042 106 L HA -0.189 4.166 4.340 0.025 0.000 0.210 106 L C 2.601 179.544 176.870 0.122 0.000 1.076 106 L CA 1.787 56.702 54.840 0.125 0.000 0.749 106 L CB -0.612 41.543 42.059 0.159 0.000 0.893 106 L HN 0.080 nan 8.230 nan 0.000 0.432 107 S N -0.180 115.582 115.700 0.102 0.000 2.374 107 S HA -0.209 4.276 4.470 0.025 0.000 0.227 107 S C 1.584 176.258 174.600 0.124 0.000 1.037 107 S CA 1.515 59.770 58.200 0.091 0.000 1.024 107 S CB -0.544 62.679 63.200 0.038 0.000 0.861 107 S HN 0.570 nan 8.310 nan 0.000 0.456 108 D N 0.464 120.935 120.400 0.119 0.000 2.219 108 D HA -0.028 4.628 4.640 0.025 0.000 0.205 108 D C 1.938 178.327 176.300 0.147 0.000 0.970 108 D CA 0.599 54.687 54.000 0.147 0.000 0.851 108 D CB -0.387 40.506 40.800 0.156 0.000 0.943 108 D HN 0.373 nan 8.370 nan 0.000 0.488 109 C N 0.241 119.630 119.300 0.148 0.000 2.466 109 C HA 0.018 4.493 4.460 0.025 0.000 0.278 109 C C 2.821 177.847 174.990 0.061 0.000 1.288 109 C CA -0.156 58.919 59.018 0.097 0.000 1.722 109 C CB -0.818 26.978 27.740 0.094 0.000 2.017 109 C HN 0.321 nan 8.230 nan 0.000 0.488 110 I N 0.863 121.493 120.570 0.100 0.000 2.208 110 I HA -0.231 3.955 4.170 0.025 0.000 0.245 110 I C 2.545 178.727 176.117 0.108 0.000 1.097 110 I CA 1.723 63.084 61.300 0.103 0.000 1.363 110 I CB -0.854 37.254 38.000 0.180 0.000 1.051 110 I HN 0.327 nan 8.210 nan 0.000 0.413 111 T N 1.168 115.857 114.554 0.224 0.000 2.665 111 T HA -0.189 4.176 4.350 0.025 0.000 0.268 111 T C 1.895 176.525 174.700 -0.117 0.000 1.035 111 T CA 1.643 63.862 62.100 0.198 0.000 1.151 111 T CB -0.308 68.755 68.868 0.326 0.000 0.862 111 T HN 0.267 nan 8.240 nan 0.000 0.438 112 I N 0.430 120.968 120.570 -0.053 0.000 2.315 112 I HA -0.113 4.073 4.170 0.025 0.000 0.248 112 I C 2.421 178.421 176.117 -0.196 0.000 1.117 112 I CA 0.751 61.980 61.300 -0.119 0.000 1.404 112 I CB -0.278 37.697 38.000 -0.042 0.000 1.071 112 I HN 0.092 nan 8.210 nan 0.000 0.419 113 V N 0.612 120.429 119.914 -0.161 0.000 2.358 113 V HA -0.252 3.884 4.120 0.025 0.000 0.246 113 V C 2.357 178.284 176.094 -0.279 0.000 1.047 113 V CA 1.451 63.644 62.300 -0.178 0.000 1.035 113 V CB -0.428 31.323 31.823 -0.120 0.000 0.658 113 V HN 0.345 nan 8.190 nan 0.000 0.452 114 L N 0.994 121.994 121.223 -0.372 0.000 2.046 114 L HA -0.083 4.272 4.340 0.025 0.000 0.208 114 L C 2.464 178.860 176.870 -0.790 0.000 1.077 114 L CA 2.339 56.841 54.840 -0.563 0.000 0.747 114 L CB -0.961 40.661 42.059 -0.730 0.000 0.896 114 L HN 0.230 nan 8.230 nan 0.000 0.432 115 A N -0.604 121.591 122.820 -1.042 0.000 1.940 115 A HA -0.139 4.196 4.320 0.025 0.000 0.219 115 A C 2.427 179.735 177.584 -0.460 0.000 1.176 115 A CA 1.870 53.272 52.037 -1.058 0.000 0.631 115 A CB -1.074 17.493 19.000 -0.722 0.000 0.814 115 A HN 0.577 nan 8.150 nan 0.000 0.446 116 A N -0.176 122.444 122.820 -0.334 0.000 1.929 116 A HA -0.061 4.274 4.320 0.025 0.000 0.216 116 A C 2.051 179.526 177.584 -0.182 0.000 1.176 116 A CA 2.146 54.060 52.037 -0.205 0.000 0.628 116 A CB -0.347 18.556 19.000 -0.160 0.000 0.816 116 A HN 0.481 nan 8.150 nan 0.000 0.444 117 K N -0.084 120.186 120.400 -0.217 0.000 2.057 117 K HA 0.022 4.358 4.320 0.025 0.000 0.206 117 K C 1.772 178.278 176.600 -0.156 0.000 1.050 117 K CA 1.957 58.140 56.287 -0.173 0.000 0.935 117 K CB -0.400 31.986 32.500 -0.190 0.000 0.715 117 K HN 0.439 nan 8.250 nan 0.000 0.439 118 M N -0.286 119.196 119.600 -0.196 0.000 2.506 118 M HA 0.120 4.615 4.480 0.025 0.000 0.260 118 M C 1.362 177.631 176.300 -0.052 0.000 1.104 118 M CA 0.712 55.943 55.300 -0.115 0.000 1.112 118 M CB -0.304 32.251 32.600 -0.077 0.000 1.401 118 M HN 0.462 nan 8.290 nan 0.000 0.473 119 G N 0.659 109.410 108.800 -0.081 0.000 2.634 119 G HA2 -0.397 3.579 3.960 0.025 0.000 0.318 119 G HA3 -0.397 3.579 3.960 0.025 0.000 0.318 119 G C 0.488 175.361 174.900 -0.044 0.000 1.207 119 G CA 1.077 46.147 45.100 -0.051 0.000 0.987 119 G HN 0.534 nan 8.290 nan 0.000 0.547 120 H N 1.298 120.373 119.070 0.009 0.000 2.502 120 H HA 0.411 4.983 4.556 0.027 0.000 0.283 120 H C 2.781 178.122 175.328 0.022 0.000 1.015 120 H CA 1.768 57.827 56.048 0.018 0.000 1.298 120 H CB -0.142 29.620 29.762 0.000 0.000 1.411 120 H HN 0.663 nan 8.280 nan 0.000 0.556 121 A N 0.082 122.964 122.820 0.104 0.000 2.067 121 A HA -0.121 4.215 4.320 0.025 0.000 0.219 121 A C 0.899 178.519 177.584 0.060 0.000 1.158 121 A CA 0.316 52.385 52.037 0.054 0.000 0.661 121 A CB -0.639 18.367 19.000 0.009 0.000 0.801 121 A HN 0.366 nan 8.150 nan 0.000 0.452 122 F N 3.090 122.985 119.950 -0.091 0.000 2.662 122 F HA 0.174 4.715 4.527 0.023 0.000 0.365 122 F C 1.355 177.111 175.800 -0.073 0.000 1.222 122 F CA -0.083 57.854 58.000 -0.105 0.000 1.315 122 F CB -0.821 38.096 39.000 -0.138 0.000 1.711 122 F HN 0.207 nan 8.300 nan 0.000 0.651 123 T N -0.896 113.554 114.554 -0.174 0.000 2.701 123 T HA 0.345 4.710 4.350 0.025 0.000 0.303 123 T C 1.614 176.175 174.700 -0.231 0.000 1.030 123 T CA -0.233 61.781 62.100 -0.144 0.000 1.010 123 T CB 1.002 69.819 68.868 -0.085 0.000 1.007 123 T HN 0.362 nan 8.240 nan 0.000 0.532 124 A N -0.110 122.636 122.820 -0.122 0.000 1.883 124 A HA -0.114 4.221 4.320 0.025 0.000 0.217 124 A C 2.334 179.849 177.584 -0.115 0.000 1.186 124 A CA 1.998 53.975 52.037 -0.100 0.000 0.624 124 A CB -1.203 17.771 19.000 -0.043 0.000 0.822 124 A HN 1.044 nan 8.150 nan 0.000 0.444 125 E N -0.870 119.274 120.200 -0.093 0.000 2.106 125 E HA -0.146 4.220 4.350 0.025 0.000 0.192 125 E C 1.880 178.418 176.600 -0.103 0.000 0.984 125 E CA 1.548 57.909 56.400 -0.066 0.000 0.806 125 E CB -0.176 29.503 29.700 -0.036 0.000 0.750 125 E HN 0.535 nan 8.360 nan 0.000 0.458 126 T N 0.880 115.313 114.554 -0.202 0.000 2.737 126 T HA -0.212 4.153 4.350 0.025 0.000 0.265 126 T C 1.810 176.282 174.700 -0.381 0.000 1.038 126 T CA 1.451 63.386 62.100 -0.275 0.000 1.144 126 T CB -0.244 68.400 68.868 -0.373 0.000 0.866 126 T HN 0.291 nan 8.240 nan 0.000 0.434 127 Q N 0.573 119.975 119.800 -0.665 0.000 2.170 127 Q HA -0.097 4.258 4.340 0.025 0.000 0.203 127 Q C 2.467 178.445 176.000 -0.036 0.000 0.976 127 Q CA 1.632 57.144 55.803 -0.485 0.000 0.858 127 Q CB -0.497 27.992 28.738 -0.416 0.000 0.907 127 Q HN 0.574 nan 8.270 nan 0.000 0.433 128 G N 0.426 109.204 108.800 -0.037 0.000 2.404 128 G HA2 -0.227 3.749 3.960 0.025 0.000 0.215 128 G HA3 -0.227 3.749 3.960 0.025 0.000 0.215 128 G C 1.469 176.440 174.900 0.119 0.000 1.174 128 G CA 0.913 46.041 45.100 0.046 0.000 0.780 128 G HN 0.495 nan 8.290 nan 0.000 0.537 129 A N 0.327 123.223 122.820 0.127 0.000 1.877 129 A HA 0.067 4.402 4.320 0.025 0.000 0.216 129 A C 2.200 179.971 177.584 0.311 0.000 1.186 129 A CA 1.610 53.782 52.037 0.225 0.000 0.620 129 A CB -0.602 18.503 19.000 0.175 0.000 0.822 129 A HN 0.373 nan 8.150 nan 0.000 0.443 130 F N 0.728 120.764 119.950 0.143 0.000 2.134 130 F HA -0.191 4.350 4.527 0.023 0.000 0.299 130 F C 2.524 178.499 175.800 0.293 0.000 1.097 130 F CA 2.201 60.339 58.000 0.229 0.000 1.264 130 F CB -0.356 38.765 39.000 0.201 0.000 1.001 130 F HN 0.310 nan 8.300 nan 0.000 0.479 131 Q N -0.016 119.928 119.800 0.240 0.000 2.167 131 Q HA -0.230 4.125 4.340 0.025 0.000 0.202 131 Q C 2.266 178.318 176.000 0.087 0.000 0.970 131 Q CA 1.513 57.389 55.803 0.123 0.000 0.855 131 Q CB -0.259 28.572 28.738 0.156 0.000 0.911 131 Q HN 0.448 nan 8.270 nan 0.000 0.438 132 K N 0.446 120.944 120.400 0.163 0.000 2.026 132 K HA -0.186 4.149 4.320 0.025 0.000 0.208 132 K C 1.895 178.653 176.600 0.264 0.000 1.048 132 K CA 1.096 57.486 56.287 0.172 0.000 0.929 132 K CB -0.176 32.454 32.500 0.216 0.000 0.713 132 K HN 0.095 nan 8.250 nan 0.000 0.439 133 F N 1.919 122.015 119.950 0.244 0.000 2.069 133 F HA -0.193 4.349 4.527 0.025 0.000 0.298 133 F C 1.749 177.553 175.800 0.007 0.000 1.113 133 F CA 1.504 59.636 58.000 0.220 0.000 1.214 133 F CB -0.308 38.706 39.000 0.023 0.000 0.978 133 F HN -0.028 nan 8.300 nan 0.000 0.474 134 L N -0.101 121.016 121.223 -0.177 0.000 2.083 134 L HA -0.202 4.153 4.340 0.025 0.000 0.209 134 L C 2.794 179.507 176.870 -0.261 0.000 1.083 134 L CA 1.069 55.719 54.840 -0.316 0.000 0.752 134 L CB -1.329 40.600 42.059 -0.216 0.000 0.899 134 L HN 0.302 nan 8.230 nan 0.000 0.433 135 A N -0.104 122.630 122.820 -0.144 0.000 1.908 135 A HA -0.163 4.172 4.320 0.025 0.000 0.218 135 A C 2.326 179.814 177.584 -0.159 0.000 1.181 135 A CA 1.922 53.891 52.037 -0.114 0.000 0.627 135 A CB -0.800 18.163 19.000 -0.061 0.000 0.818 135 A HN 0.207 nan 8.150 nan 0.000 0.445 136 V N -0.479 119.333 119.914 -0.170 0.000 2.358 136 V HA -0.196 3.940 4.120 0.025 0.000 0.246 136 V C 2.539 178.459 176.094 -0.290 0.000 1.047 136 V CA 1.856 64.051 62.300 -0.175 0.000 1.035 136 V CB -0.618 31.168 31.823 -0.062 0.000 0.658 136 V HN 0.372 nan 8.190 nan 0.000 0.452 137 V N -0.398 119.221 119.914 -0.492 0.000 2.427 137 V HA -0.177 3.958 4.120 0.025 0.000 0.248 137 V C 2.398 178.152 176.094 -0.568 0.000 1.051 137 V CA 1.579 63.459 62.300 -0.699 0.000 1.048 137 V CB -0.243 31.011 31.823 -0.948 0.000 0.666 137 V HN 0.411 nan 8.190 nan 0.000 0.456 138 V N -0.449 119.232 119.914 -0.388 0.000 2.427 138 V HA -0.238 3.897 4.120 0.025 0.000 0.248 138 V C 2.650 178.624 176.094 -0.199 0.000 1.051 138 V CA 2.237 64.373 62.300 -0.273 0.000 1.048 138 V CB -0.550 31.194 31.823 -0.132 0.000 0.666 138 V HN 0.617 nan 8.190 nan 0.000 0.456 139 S N -0.062 115.536 115.700 -0.171 0.000 2.370 139 S HA -0.210 4.276 4.470 0.025 0.000 0.226 139 S C 2.150 176.686 174.600 -0.107 0.000 1.033 139 S CA 1.707 59.840 58.200 -0.111 0.000 1.011 139 S CB -0.313 62.829 63.200 -0.098 0.000 0.852 139 S HN 0.623 nan 8.310 nan 0.000 0.457 140 A N 1.152 123.874 122.820 -0.163 0.000 1.902 140 A HA 0.072 4.407 4.320 0.025 0.000 0.217 140 A C 2.177 179.698 177.584 -0.106 0.000 1.181 140 A CA 1.341 53.311 52.037 -0.111 0.000 0.623 140 A CB -0.742 18.181 19.000 -0.129 0.000 0.818 140 A HN 0.576 nan 8.150 nan 0.000 0.443 141 L N -0.978 120.084 121.223 -0.268 0.000 2.275 141 L HA -0.055 4.300 4.340 0.025 0.000 0.215 141 L C 2.372 179.251 176.870 0.016 0.000 1.119 141 L CA 0.834 55.479 54.840 -0.325 0.000 0.790 141 L CB -0.244 41.199 42.059 -1.026 0.000 0.919 141 L HN 0.506 nan 8.230 nan 0.000 0.443 142 G N -1.298 107.521 108.800 0.031 0.000 3.088 142 G HA2 -0.065 3.910 3.960 0.025 0.000 0.217 142 G HA3 -0.065 3.910 3.960 0.025 0.000 0.217 142 G C 1.479 176.460 174.900 0.135 0.000 1.159 142 G CA -0.247 44.897 45.100 0.074 0.000 0.760 142 G HN 0.154 nan 8.290 nan 0.000 0.550 143 K N 0.114 120.571 120.400 0.094 0.000 2.103 143 K HA 0.001 4.336 4.320 0.025 0.000 0.204 143 K C 1.698 178.315 176.600 0.028 0.000 1.052 143 K CA 0.757 57.084 56.287 0.067 0.000 0.945 143 K CB 0.141 32.669 32.500 0.047 0.000 0.722 143 K HN 0.145 nan 8.250 nan 0.000 0.443 144 Q N 0.093 119.892 119.800 -0.002 0.000 2.228 144 Q HA 0.016 4.371 4.340 0.025 0.000 0.211 144 Q C -0.873 174.803 176.000 -0.540 0.000 0.890 144 Q CA 0.154 55.807 55.803 -0.250 0.000 0.953 144 Q CB 0.265 28.942 28.738 -0.103 0.000 1.053 144 Q HN 0.245 nan 8.270 nan 0.000 0.471 145 Y N 1.226 121.252 120.300 -0.456 0.000 2.404 145 Y HA 0.144 4.711 4.550 0.028 0.000 0.344 145 Y C 0.616 176.306 175.900 -0.350 0.000 0.995 145 Y CA 0.025 57.946 58.100 -0.299 0.000 1.201 145 Y CB 0.374 38.789 38.460 -0.074 0.000 1.151 145 Y HN 0.091 nan 8.280 nan 0.000 0.517 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.571 4.556 0.025 0.000 0.296 146 H CA 0.000 56.096 56.048 0.081 0.000 1.023 146 H CB 0.000 29.788 29.762 0.043 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496