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 2gbx_1_D DATA FIRST_RESID 5 DATA SEQUENCE QIPVTPDVHY DIEAHYRAEV RMFQTGQYRE WLQGMVAEDI HYWMPIYEQR DATA SEQUENCE LTRDRRPDPT PDDAAIYNDD FGELKQRVER LYSGQVWMED PPSKIRYFVS DATA SEQUENCE NVEAFEAGNG ELDVLSNILV YRNRRQTEVT VHTLGREDKL RRDGNGFKVF DATA SEQUENCE RRKLILDARV TQDKNLYFFC 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.067 176.000 0.112 0.000 1.003 5 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 5 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 6 I N 2.627 123.298 120.570 0.168 0.000 2.474 6 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 6 I C -2.127 174.180 176.117 0.316 0.000 1.048 6 I CA -2.064 59.356 61.300 0.200 0.000 1.383 6 I CB 1.258 39.330 38.000 0.120 0.000 1.412 6 I HN 0.461 nan 8.210 nan 0.000 0.531 7 P HA 0.012 nan 4.420 nan 0.000 0.269 7 P C -0.774 176.533 177.300 0.012 0.000 1.209 7 P CA -0.213 62.934 63.100 0.079 0.000 0.776 7 P CB 0.470 32.184 31.700 0.023 0.000 0.876 8 V N -0.065 119.809 119.914 -0.067 0.000 3.185 8 V HA 0.378 4.498 4.120 -0.000 0.000 0.305 8 V C 0.490 176.592 176.094 0.013 0.000 1.090 8 V CA -0.350 61.951 62.300 0.001 0.000 1.107 8 V CB -0.138 31.690 31.823 0.008 0.000 1.061 8 V HN 0.697 nan 8.190 nan 0.000 0.480 9 T N -0.078 114.502 114.554 0.043 0.000 2.868 9 T HA 0.352 4.702 4.350 -0.000 0.000 0.292 9 T C -1.623 173.116 174.700 0.065 0.000 1.028 9 T CA -0.984 61.141 62.100 0.042 0.000 1.059 9 T CB 0.709 69.605 68.868 0.046 0.000 0.991 9 T HN 0.627 nan 8.240 nan 0.000 0.531 10 P HA -0.080 nan 4.420 nan 0.000 0.216 10 P C 0.838 178.220 177.300 0.136 0.000 1.150 10 P CA 1.054 64.196 63.100 0.070 0.000 0.843 10 P CB -0.015 31.702 31.700 0.028 0.000 0.787 11 D N -1.250 119.210 120.400 0.099 0.000 2.144 11 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 11 D C 1.961 178.366 176.300 0.175 0.000 0.978 11 D CA 0.850 54.915 54.000 0.108 0.000 0.833 11 D CB -0.873 39.962 40.800 0.058 0.000 0.961 11 D HN -0.010 nan 8.370 nan 0.000 0.470 12 V N 0.683 120.691 119.914 0.156 0.000 2.453 12 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 12 V C 2.342 178.526 176.094 0.150 0.000 1.048 12 V CA 1.342 63.744 62.300 0.170 0.000 1.049 12 V CB -0.561 31.342 31.823 0.133 0.000 0.672 12 V HN 0.392 nan 8.190 nan 0.000 0.457 13 H N -0.912 118.192 119.070 0.057 0.000 2.387 13 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 13 H C 2.262 177.629 175.328 0.065 0.000 1.090 13 H CA 2.336 58.396 56.048 0.019 0.000 1.332 13 H CB -0.061 29.706 29.762 0.007 0.000 1.386 13 H HN 0.550 nan 8.280 nan 0.000 0.516 14 Y N 1.730 122.086 120.300 0.094 0.000 2.200 14 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 14 Y C 1.865 177.777 175.900 0.019 0.000 1.137 14 Y CA 1.933 60.069 58.100 0.059 0.000 1.163 14 Y CB -0.148 38.364 38.460 0.087 0.000 0.988 14 Y HN 0.171 nan 8.280 nan 0.000 0.518 15 D N 0.243 120.761 120.400 0.197 0.000 2.178 15 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 15 D C 2.156 178.490 176.300 0.056 0.000 0.974 15 D CA 1.672 55.795 54.000 0.205 0.000 0.841 15 D CB -0.247 40.785 40.800 0.387 0.000 0.953 15 D HN 0.465 nan 8.370 nan 0.000 0.478 16 I N 0.802 121.237 120.570 -0.226 0.000 2.353 16 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 16 I C 2.245 178.106 176.117 -0.426 0.000 1.119 16 I CA 0.792 61.743 61.300 -0.582 0.000 1.417 16 I CB -0.069 37.550 38.000 -0.635 0.000 1.078 16 I HN -0.068 nan 8.210 nan 0.000 0.421 17 E N 1.176 121.180 120.200 -0.327 0.000 2.051 17 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 17 E C 2.360 178.844 176.600 -0.193 0.000 0.991 17 E CA 1.540 57.815 56.400 -0.209 0.000 0.799 17 E CB -0.209 29.330 29.700 -0.268 0.000 0.748 17 E HN 0.476 nan 8.360 nan 0.000 0.449 18 A N 0.818 123.449 122.820 -0.315 0.000 1.972 18 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 18 A C 1.971 179.501 177.584 -0.091 0.000 1.169 18 A CA 1.953 53.844 52.037 -0.245 0.000 0.635 18 A CB -0.727 18.087 19.000 -0.309 0.000 0.810 18 A HN 0.328 nan 8.150 nan 0.000 0.446 19 H N -1.976 116.993 119.070 -0.169 0.000 2.357 19 H HA -0.144 4.412 4.556 -0.000 0.000 0.301 19 H C 1.669 176.914 175.328 -0.138 0.000 1.082 19 H CA 2.141 58.102 56.048 -0.144 0.000 1.342 19 H CB -0.253 29.393 29.762 -0.193 0.000 1.389 19 H HN 0.492 nan 8.280 nan 0.000 0.511 20 Y N 0.476 120.719 120.300 -0.095 0.000 2.263 20 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 20 Y C 2.674 178.478 175.900 -0.161 0.000 1.130 20 Y CA 0.980 58.999 58.100 -0.135 0.000 1.179 20 Y CB -0.293 38.127 38.460 -0.065 0.000 0.998 20 Y HN 0.158 nan 8.280 nan 0.000 0.532 21 R N -0.317 120.186 120.500 0.004 0.000 2.081 21 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 21 R C 2.463 178.704 176.300 -0.098 0.000 1.131 21 R CA 1.226 57.297 56.100 -0.049 0.000 0.960 21 R CB -0.601 29.661 30.300 -0.063 0.000 0.856 21 R HN 0.319 nan 8.270 nan 0.000 0.436 22 A N 0.979 123.723 122.820 -0.127 0.000 1.898 22 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 22 A C 2.015 179.458 177.584 -0.235 0.000 1.181 22 A CA 1.394 53.340 52.037 -0.152 0.000 0.620 22 A CB -0.415 18.506 19.000 -0.130 0.000 0.819 22 A HN 0.386 nan 8.150 nan 0.000 0.442 23 E N -0.251 119.768 120.200 -0.301 0.000 2.077 23 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 23 E C 1.867 178.063 176.600 -0.674 0.000 0.989 23 E CA 1.442 57.574 56.400 -0.448 0.000 0.800 23 E CB -0.113 29.425 29.700 -0.270 0.000 0.746 23 E HN 0.331 nan 8.360 nan 0.000 0.452 24 V N 0.959 120.675 119.914 -0.330 0.000 2.343 24 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 24 V C 2.538 178.537 176.094 -0.159 0.000 1.051 24 V CA 2.089 64.258 62.300 -0.218 0.000 1.036 24 V CB -0.559 31.207 31.823 -0.094 0.000 0.654 24 V HN 0.273 nan 8.190 nan 0.000 0.451 25 R N -0.288 120.112 120.500 -0.168 0.000 2.096 25 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 25 R C 2.224 178.426 176.300 -0.165 0.000 1.127 25 R CA 1.751 57.778 56.100 -0.121 0.000 0.968 25 R CB -0.224 30.014 30.300 -0.104 0.000 0.861 25 R HN 0.437 nan 8.270 nan 0.000 0.440 26 M N -0.505 118.913 119.600 -0.303 0.000 2.254 26 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 26 M C 1.424 177.495 176.300 -0.383 0.000 1.066 26 M CA 1.218 56.312 55.300 -0.343 0.000 1.123 26 M CB -0.076 32.293 32.600 -0.385 0.000 1.388 26 M HN 0.089 nan 8.290 nan 0.000 0.425 27 F N 0.810 120.611 119.950 -0.249 0.000 2.163 27 F HA -0.136 4.391 4.527 0.000 0.000 0.297 27 F C 2.539 178.331 175.800 -0.013 0.000 1.094 27 F CA 1.163 59.081 58.000 -0.137 0.000 1.290 27 F CB -1.043 37.921 39.000 -0.061 0.000 1.017 27 F HN 0.177 nan 8.300 nan 0.000 0.483 28 Q N -0.445 119.476 119.800 0.202 0.000 2.083 28 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 28 Q C 2.205 178.219 176.000 0.024 0.000 0.969 28 Q CA 2.050 57.938 55.803 0.140 0.000 0.838 28 Q CB -0.511 28.291 28.738 0.107 0.000 0.900 28 Q HN 0.505 nan 8.270 nan 0.000 0.436 29 T N -3.050 111.476 114.554 -0.047 0.000 3.023 29 T HA 0.116 4.466 4.350 -0.000 0.000 0.266 29 T C 1.306 175.927 174.700 -0.132 0.000 1.093 29 T CA 0.590 62.645 62.100 -0.075 0.000 1.129 29 T CB 0.073 68.895 68.868 -0.077 0.000 0.899 29 T HN 0.444 nan 8.240 nan 0.000 0.491 30 G N 1.433 110.072 108.800 -0.270 0.000 2.255 30 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.239 30 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.239 30 G C -0.206 174.420 174.900 -0.456 0.000 1.083 30 G CA -0.151 44.650 45.100 -0.498 0.000 0.826 30 G HN 0.629 nan 8.290 nan 0.000 0.493 31 Q N -0.261 119.309 119.800 -0.383 0.000 2.916 31 Q HA 0.442 4.782 4.340 -0.000 0.000 0.314 31 Q C 0.753 176.769 176.000 0.027 0.000 1.194 31 Q CA -0.743 55.026 55.803 -0.057 0.000 1.079 31 Q CB 0.164 28.881 28.738 -0.035 0.000 1.322 31 Q HN 0.607 nan 8.270 nan 0.000 0.500 32 Y N -0.148 120.403 120.300 0.418 0.000 2.314 32 Y HA -0.083 4.467 4.550 0.000 0.000 0.293 32 Y C 2.046 178.121 175.900 0.291 0.000 1.129 32 Y CA 0.757 59.086 58.100 0.380 0.000 1.201 32 Y CB 0.136 38.863 38.460 0.444 0.000 0.999 32 Y HN 0.272 nan 8.280 nan 0.000 0.541 33 R N 0.214 120.875 120.500 0.268 0.000 2.075 33 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 33 R C 1.904 178.234 176.300 0.050 0.000 1.126 33 R CA 1.665 57.760 56.100 -0.010 0.000 0.963 33 R CB -0.210 29.886 30.300 -0.340 0.000 0.858 33 R HN 0.302 nan 8.270 nan 0.000 0.435 34 E N -0.417 119.835 120.200 0.087 0.000 2.150 34 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 34 E C 1.336 177.994 176.600 0.098 0.000 0.985 34 E CA 0.977 57.418 56.400 0.068 0.000 0.814 34 E CB -0.212 29.523 29.700 0.057 0.000 0.752 34 E HN 0.371 nan 8.360 nan 0.000 0.466 35 W N 0.787 122.054 121.300 -0.056 0.000 2.332 35 W HA -0.187 4.473 4.660 -0.000 0.000 0.321 35 W C 1.821 178.335 176.519 -0.008 0.000 1.219 35 W CA 1.112 58.405 57.345 -0.087 0.000 1.277 35 W CB -0.624 28.743 29.460 -0.155 0.000 1.161 35 W HN 0.126 nan 8.180 nan 0.000 0.476 36 L N 1.072 122.211 121.223 -0.139 0.000 2.127 36 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 36 L C 2.506 179.325 176.870 -0.085 0.000 1.089 36 L CA 2.149 56.780 54.840 -0.349 0.000 0.757 36 L CB -1.033 40.900 42.059 -0.211 0.000 0.899 36 L HN 0.206 nan 8.230 nan 0.000 0.434 37 Q N -1.777 118.012 119.800 -0.018 0.000 2.062 37 Q HA -0.034 4.306 4.340 -0.000 0.000 0.196 37 Q C 2.002 177.991 176.000 -0.018 0.000 0.967 37 Q CA 1.197 57.018 55.803 0.029 0.000 0.832 37 Q CB -0.359 28.393 28.738 0.024 0.000 0.899 37 Q HN 0.598 nan 8.270 nan 0.000 0.442 38 G N -0.471 108.309 108.800 -0.034 0.000 2.551 38 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.216 38 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.216 38 G C 1.167 176.062 174.900 -0.008 0.000 1.137 38 G CA 0.169 45.261 45.100 -0.014 0.000 0.798 38 G HN 0.146 nan 8.290 nan 0.000 0.536 39 M N 0.007 119.543 119.600 -0.107 0.000 2.260 39 M HA 0.259 4.739 4.480 -0.000 0.000 0.326 39 M C -0.675 175.571 176.300 -0.090 0.000 0.930 39 M CA 0.262 55.567 55.300 0.008 0.000 1.051 39 M CB 2.282 34.902 32.600 0.033 0.000 1.748 39 M HN -0.150 nan 8.290 nan 0.000 0.606 40 V N 1.054 120.825 119.914 -0.238 0.000 2.495 40 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 40 V C 0.169 176.268 176.094 0.008 0.000 1.031 40 V CA -1.085 61.125 62.300 -0.150 0.000 0.871 40 V CB 1.437 33.034 31.823 -0.375 0.000 0.988 40 V HN 0.267 nan 8.190 nan 0.000 0.432 41 A N 3.006 125.865 122.820 0.065 0.000 2.332 41 A HA 0.412 4.732 4.320 -0.000 0.000 0.258 41 A C 0.891 178.415 177.584 -0.100 0.000 1.087 41 A CA -0.233 51.805 52.037 0.003 0.000 0.802 41 A CB 0.213 19.281 19.000 0.113 0.000 1.042 41 A HN 0.924 nan 8.150 nan 0.000 0.489 42 E N 0.059 120.055 120.200 -0.340 0.000 2.427 42 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 42 E C -0.270 176.235 176.600 -0.157 0.000 1.028 42 E CA 0.776 56.801 56.400 -0.625 0.000 0.864 42 E CB 0.118 29.426 29.700 -0.654 0.000 0.813 42 E HN 0.781 nan 8.360 nan 0.000 0.514 43 D N 0.719 121.111 120.400 -0.014 0.000 2.615 43 D HA 0.027 4.667 4.640 -0.000 0.000 0.236 43 D C 0.295 176.723 176.300 0.213 0.000 1.233 43 D CA -0.529 53.523 54.000 0.085 0.000 0.829 43 D CB -0.418 40.401 40.800 0.032 0.000 1.024 43 D HN -0.014 nan 8.370 nan 0.000 0.490 44 I N 1.399 122.129 120.570 0.266 0.000 2.692 44 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 44 I C -0.271 176.057 176.117 0.353 0.000 1.159 44 I CA -0.062 61.431 61.300 0.323 0.000 1.423 44 I CB 0.401 38.605 38.000 0.339 0.000 1.380 44 I HN 0.178 nan 8.210 nan 0.000 0.580 45 H N 7.471 126.670 119.070 0.214 0.000 2.736 45 H HA 0.169 4.725 4.556 -0.000 0.000 0.271 45 H C -1.555 173.921 175.328 0.247 0.000 1.184 45 H CA -0.756 55.406 56.048 0.190 0.000 1.378 45 H CB 0.299 30.120 29.762 0.100 0.000 1.428 45 H HN 0.672 nan 8.280 nan 0.000 0.500 46 Y N 5.113 125.425 120.300 0.020 0.000 2.531 46 Y HA 0.052 4.602 4.550 -0.000 0.000 0.347 46 Y C -1.031 174.863 175.900 -0.010 0.000 1.024 46 Y CA -0.161 57.962 58.100 0.038 0.000 1.306 46 Y CB 0.195 38.747 38.460 0.154 0.000 1.149 46 Y HN 0.580 nan 8.280 nan 0.000 0.527 47 W N 9.034 130.130 121.300 -0.341 0.000 2.781 47 W HA 0.493 5.153 4.660 -0.000 0.000 0.333 47 W C -1.807 174.628 176.519 -0.140 0.000 1.047 47 W CA -2.058 55.127 57.345 -0.265 0.000 1.236 47 W CB 1.489 30.693 29.460 -0.426 0.000 1.394 47 W HN 0.430 nan 8.180 nan 0.000 0.466 48 M N 10.263 129.805 119.600 -0.097 0.000 2.007 48 M HA 0.347 4.827 4.480 -0.000 0.000 0.285 48 M C -2.694 173.417 176.300 -0.315 0.000 0.893 48 M CA -1.739 53.414 55.300 -0.244 0.000 0.925 48 M CB 1.539 34.141 32.600 0.003 0.000 1.568 48 M HN 0.040 nan 8.290 nan 0.000 0.414 49 P HA 0.256 nan 4.420 nan 0.000 0.277 49 P C -0.779 176.367 177.300 -0.257 0.000 1.240 49 P CA -0.060 62.742 63.100 -0.498 0.000 0.798 49 P CB 0.691 31.849 31.700 -0.905 0.000 0.979 50 I N 2.783 123.248 120.570 -0.174 0.000 2.260 50 I HA 0.139 4.309 4.170 -0.000 0.000 0.297 50 I C 0.205 176.248 176.117 -0.123 0.000 1.143 50 I CA -0.391 60.858 61.300 -0.085 0.000 1.271 50 I CB -0.633 37.343 38.000 -0.039 0.000 1.461 50 I HN 0.272 nan 8.210 nan 0.000 0.530 51 Y N 4.694 124.957 120.300 -0.062 0.000 2.397 51 Y HA 0.182 4.732 4.550 -0.000 0.000 0.335 51 Y C 0.753 176.638 175.900 -0.025 0.000 1.213 51 Y CA 0.163 58.235 58.100 -0.047 0.000 1.391 51 Y CB 0.622 39.044 38.460 -0.064 0.000 1.293 51 Y HN 0.490 nan 8.280 nan 0.000 0.557 52 E N 1.831 122.115 120.200 0.140 0.000 2.212 52 E HA 0.215 4.565 4.350 -0.000 0.000 0.268 52 E C -1.180 175.465 176.600 0.076 0.000 0.902 52 E CA -1.047 55.399 56.400 0.077 0.000 0.779 52 E CB 0.971 30.696 29.700 0.041 0.000 1.172 52 E HN 0.486 nan 8.360 nan 0.000 0.409 53 Q N 3.570 123.399 119.800 0.049 0.000 2.348 53 Q HA 0.209 4.549 4.340 -0.000 0.000 0.251 53 Q C -0.561 175.457 176.000 0.030 0.000 1.113 53 Q CA 0.436 56.261 55.803 0.035 0.000 0.902 53 Q CB 0.514 29.266 28.738 0.023 0.000 1.333 53 Q HN 0.337 nan 8.270 nan 0.000 0.457 54 R N 1.465 121.985 120.500 0.033 0.000 2.854 54 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 54 R C -0.031 176.282 176.300 0.021 0.000 0.996 54 R CA -0.969 55.147 56.100 0.028 0.000 0.961 54 R CB 1.539 31.860 30.300 0.034 0.000 1.182 54 R HN 0.387 nan 8.270 nan 0.000 0.479 55 L N 0.656 121.889 121.223 0.017 0.000 2.464 55 L HA 0.087 4.427 4.340 -0.000 0.000 0.264 55 L C 1.427 178.305 176.870 0.014 0.000 1.199 55 L CA 0.069 54.917 54.840 0.013 0.000 0.818 55 L CB 0.683 42.749 42.059 0.011 0.000 1.102 55 L HN 0.758 nan 8.230 nan 0.000 0.473 56 T N -0.268 114.293 114.554 0.011 0.000 2.867 56 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 56 T C 1.758 176.465 174.700 0.011 0.000 1.057 56 T CA 1.479 63.585 62.100 0.011 0.000 1.136 56 T CB -0.215 68.657 68.868 0.007 0.000 0.874 56 T HN 0.613 nan 8.240 nan 0.000 0.466 57 R N 1.499 122.005 120.500 0.010 0.000 2.189 57 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 57 R C 0.646 176.953 176.300 0.012 0.000 1.074 57 R CA 0.708 56.814 56.100 0.010 0.000 0.991 57 R CB -0.323 29.982 30.300 0.008 0.000 0.883 57 R HN 0.166 nan 8.270 nan 0.000 0.457 58 D N 1.912 122.320 120.400 0.014 0.000 2.401 58 D HA 0.008 4.648 4.640 -0.000 0.000 0.254 58 D C -0.465 175.846 176.300 0.019 0.000 1.192 58 D CA 0.087 54.096 54.000 0.016 0.000 0.885 58 D CB 0.751 41.562 40.800 0.018 0.000 1.147 58 D HN 0.238 nan 8.370 nan 0.000 0.478 59 R N 3.842 124.353 120.500 0.018 0.000 3.135 59 R HA 0.225 4.565 4.340 -0.000 0.000 0.343 59 R C 0.244 176.557 176.300 0.022 0.000 1.227 59 R CA -0.498 55.614 56.100 0.020 0.000 1.227 59 R CB 0.812 31.122 30.300 0.017 0.000 1.436 59 R HN 0.180 nan 8.270 nan 0.000 0.595 60 R N 1.603 122.118 120.500 0.025 0.000 2.500 60 R HA 0.282 4.622 4.340 -0.000 0.000 0.275 60 R C -1.811 174.509 176.300 0.033 0.000 1.051 60 R CA -1.449 54.667 56.100 0.026 0.000 1.088 60 R CB 0.435 30.750 30.300 0.024 0.000 1.063 60 R HN 0.102 nan 8.270 nan 0.000 0.511 61 P HA 0.114 nan 4.420 nan 0.000 0.274 61 P C -0.965 176.365 177.300 0.051 0.000 1.246 61 P CA -0.370 62.755 63.100 0.043 0.000 0.795 61 P CB 0.501 32.224 31.700 0.038 0.000 1.006 62 D N 0.933 121.376 120.400 0.071 0.000 2.368 62 D HA 0.196 4.836 4.640 -0.000 0.000 0.240 62 D C -1.959 174.368 176.300 0.045 0.000 1.169 62 D CA -0.665 53.384 54.000 0.081 0.000 0.906 62 D CB -1.022 39.862 40.800 0.140 0.000 1.187 62 D HN 0.235 nan 8.370 nan 0.000 0.435 63 P HA 0.084 nan 4.420 nan 0.000 0.266 63 P C -0.557 176.864 177.300 0.202 0.000 1.193 63 P CA 0.078 63.158 63.100 -0.033 0.000 0.770 63 P CB 0.462 31.974 31.700 -0.313 0.000 0.836 64 T N -0.812 113.884 114.554 0.237 0.000 2.901 64 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 64 T C -2.538 172.222 174.700 0.100 0.000 1.084 64 T CA -2.314 59.918 62.100 0.221 0.000 1.008 64 T CB 1.507 70.405 68.868 0.051 0.000 1.170 64 T HN 0.002 nan 8.240 nan 0.000 0.509 65 P HA 0.112 nan 4.420 nan 0.000 0.269 65 P C 0.348 177.536 177.300 -0.187 0.000 1.376 65 P CA 0.692 63.441 63.100 -0.584 0.000 0.775 65 P CB -0.152 31.021 31.700 -0.878 0.000 1.345 66 D N -2.970 117.392 120.400 -0.063 0.000 2.538 66 D HA 0.029 4.669 4.640 -0.000 0.000 0.241 66 D C -0.450 175.861 176.300 0.019 0.000 1.297 66 D CA -0.147 53.838 54.000 -0.024 0.000 0.804 66 D CB 0.360 41.132 40.800 -0.047 0.000 1.122 66 D HN -0.048 nan 8.370 nan 0.000 0.519 67 D N 1.354 121.789 120.400 0.059 0.000 2.466 67 D HA 0.417 5.057 4.640 -0.000 0.000 0.262 67 D C 0.399 176.752 176.300 0.087 0.000 1.177 67 D CA -0.388 53.651 54.000 0.065 0.000 1.035 67 D CB 1.154 41.992 40.800 0.062 0.000 1.105 67 D HN 0.196 nan 8.370 nan 0.000 0.551 68 A N -0.294 122.559 122.820 0.055 0.000 2.565 68 A HA 0.442 4.762 4.320 -0.000 0.000 0.237 68 A C -0.119 177.512 177.584 0.079 0.000 1.053 68 A CA 0.502 52.569 52.037 0.051 0.000 0.755 68 A CB -0.224 18.787 19.000 0.019 0.000 0.980 68 A HN 0.589 nan 8.150 nan 0.000 0.506 69 A N 2.018 124.891 122.820 0.089 0.000 2.577 69 A HA 0.574 4.894 4.320 -0.000 0.000 0.297 69 A C 0.478 178.097 177.584 0.057 0.000 1.060 69 A CA -0.445 51.657 52.037 0.108 0.000 0.697 69 A CB 0.310 19.500 19.000 0.317 0.000 1.281 69 A HN 0.712 nan 8.150 nan 0.000 0.402 70 I N -0.010 120.573 120.570 0.023 0.000 2.202 70 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 70 I C 0.154 176.178 176.117 -0.155 0.000 1.091 70 I CA 1.433 62.697 61.300 -0.061 0.000 1.368 70 I CB -0.164 37.816 38.000 -0.033 0.000 1.058 70 I HN 0.641 nan 8.210 nan 0.000 0.410 71 Y N 0.374 120.679 120.300 0.008 0.000 2.377 71 Y HA 0.368 4.918 4.550 0.000 0.000 0.339 71 Y C 0.204 176.220 175.900 0.193 0.000 1.011 71 Y CA -0.614 57.534 58.100 0.079 0.000 1.093 71 Y CB 1.201 39.755 38.460 0.156 0.000 1.201 71 Y HN -0.057 nan 8.280 nan 0.000 0.455 72 N N 2.289 121.165 118.700 0.293 0.000 2.658 72 N HA 0.070 4.810 4.740 -0.000 0.000 0.238 72 N C -2.141 173.493 175.510 0.207 0.000 1.495 72 N CA -0.204 52.997 53.050 0.251 0.000 0.883 72 N CB 0.211 38.831 38.487 0.221 0.000 1.463 72 N HN 0.595 nan 8.380 nan 0.000 0.531 73 D N -0.212 120.332 120.400 0.240 0.000 2.299 73 D HA 0.301 4.941 4.640 -0.000 0.000 0.243 73 D C 0.120 176.578 176.300 0.263 0.000 0.982 73 D CA -0.203 53.928 54.000 0.219 0.000 0.924 73 D CB 1.810 42.730 40.800 0.200 0.000 1.238 73 D HN 0.377 nan 8.370 nan 0.000 0.484 74 D N -0.728 119.800 120.400 0.213 0.000 2.539 74 D HA 0.079 4.719 4.640 -0.000 0.000 0.276 74 D C 0.864 177.297 176.300 0.222 0.000 1.206 74 D CA -0.703 53.437 54.000 0.233 0.000 1.081 74 D CB 0.260 41.172 40.800 0.186 0.000 1.142 74 D HN 0.226 nan 8.370 nan 0.000 0.595 75 F N 0.246 120.253 119.950 0.095 0.000 2.134 75 F HA 0.069 4.596 4.527 0.000 0.000 0.299 75 F C 2.291 178.118 175.800 0.046 0.000 1.097 75 F CA 2.306 60.340 58.000 0.057 0.000 1.264 75 F CB -0.437 38.581 39.000 0.030 0.000 1.001 75 F HN 0.453 nan 8.300 nan 0.000 0.479 76 G N -0.592 108.305 108.800 0.161 0.000 2.422 76 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 76 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 76 G C 1.468 176.366 174.900 -0.003 0.000 1.146 76 G CA 0.841 45.980 45.100 0.066 0.000 0.769 76 G HN 0.453 nan 8.290 nan 0.000 0.547 77 E N -0.318 119.898 120.200 0.027 0.000 2.371 77 E HA 0.156 4.506 4.350 -0.000 0.000 0.194 77 E C 2.391 178.995 176.600 0.006 0.000 1.012 77 E CA -0.130 56.286 56.400 0.026 0.000 0.860 77 E CB 0.017 29.751 29.700 0.057 0.000 0.811 77 E HN 0.362 nan 8.360 nan 0.000 0.502 78 L N 0.751 121.951 121.223 -0.038 0.000 2.109 78 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 78 L C 2.296 179.109 176.870 -0.095 0.000 1.086 78 L CA 0.960 55.768 54.840 -0.054 0.000 0.760 78 L CB -0.131 41.851 42.059 -0.128 0.000 0.910 78 L HN 0.016 nan 8.230 nan 0.000 0.437 79 K N -0.163 120.101 120.400 -0.226 0.000 2.063 79 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 79 K C 2.137 178.720 176.600 -0.028 0.000 1.048 79 K CA 1.473 57.659 56.287 -0.169 0.000 0.928 79 K CB -0.084 32.296 32.500 -0.199 0.000 0.713 79 K HN 0.381 nan 8.250 nan 0.000 0.442 80 Q N 0.071 119.867 119.800 -0.007 0.000 2.096 80 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 80 Q C 2.087 178.135 176.000 0.081 0.000 0.982 80 Q CA 1.506 57.328 55.803 0.032 0.000 0.850 80 Q CB -0.064 28.689 28.738 0.026 0.000 0.901 80 Q HN 0.242 nan 8.270 nan 0.000 0.422 81 R N -0.371 120.192 120.500 0.106 0.000 2.115 81 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 81 R C 2.251 178.721 176.300 0.282 0.000 1.100 81 R CA 0.997 57.212 56.100 0.191 0.000 0.980 81 R CB -0.065 30.286 30.300 0.084 0.000 0.875 81 R HN 0.083 nan 8.270 nan 0.000 0.445 82 V N 1.131 121.199 119.914 0.258 0.000 2.379 82 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 82 V C 2.011 178.266 176.094 0.267 0.000 1.044 82 V CA 1.513 63.983 62.300 0.283 0.000 1.036 82 V CB -0.285 31.663 31.823 0.208 0.000 0.664 82 V HN 0.232 nan 8.190 nan 0.000 0.453 83 E N 0.153 120.451 120.200 0.163 0.000 2.268 83 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 83 E C 2.260 178.944 176.600 0.140 0.000 0.995 83 E CA 0.647 57.131 56.400 0.141 0.000 0.836 83 E CB -0.236 29.503 29.700 0.065 0.000 0.763 83 E HN 0.535 nan 8.360 nan 0.000 0.491 84 R N 0.774 121.343 120.500 0.115 0.000 2.081 84 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 84 R C 2.341 178.657 176.300 0.026 0.000 1.131 84 R CA 0.884 57.008 56.100 0.040 0.000 0.960 84 R CB -0.141 30.164 30.300 0.008 0.000 0.856 84 R HN 0.131 nan 8.270 nan 0.000 0.436 85 L N -0.637 120.646 121.223 0.101 0.000 2.156 85 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 85 L C 1.847 178.772 176.870 0.093 0.000 1.095 85 L CA 0.920 55.810 54.840 0.082 0.000 0.770 85 L CB -0.376 41.754 42.059 0.119 0.000 0.914 85 L HN 0.193 nan 8.230 nan 0.000 0.439 86 Y N 0.186 120.547 120.300 0.102 0.000 2.201 86 Y HA -0.183 4.367 4.550 -0.000 0.000 0.274 86 Y C 3.054 178.976 175.900 0.035 0.000 1.085 86 Y CA 1.715 59.871 58.100 0.094 0.000 1.079 86 Y CB -0.459 38.067 38.460 0.111 0.000 1.017 86 Y HN 0.107 nan 8.280 nan 0.000 0.480 87 S N -0.341 115.487 115.700 0.214 0.000 2.453 87 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 87 S C 1.301 175.911 174.600 0.016 0.000 1.005 87 S CA 0.304 58.564 58.200 0.100 0.000 0.949 87 S CB -1.048 62.201 63.200 0.081 0.000 0.774 87 S HN 0.322 nan 8.310 nan 0.000 0.510 88 G N 0.965 109.759 108.800 -0.010 0.000 2.483 88 G HA2 0.378 4.338 3.960 -0.000 0.000 0.248 88 G HA3 0.378 4.338 3.960 -0.000 0.000 0.248 88 G C -0.283 174.503 174.900 -0.191 0.000 1.248 88 G CA -0.562 44.479 45.100 -0.098 0.000 0.838 88 G HN 0.264 nan 8.290 nan 0.000 0.566 89 Q N 1.415 121.024 119.800 -0.320 0.000 2.901 89 Q HA 0.181 4.521 4.340 -0.000 0.000 0.265 89 Q C -0.039 175.400 176.000 -0.935 0.000 1.263 89 Q CA -0.248 55.204 55.803 -0.584 0.000 1.088 89 Q CB 1.085 29.443 28.738 -0.634 0.000 1.339 89 Q HN 0.282 nan 8.270 nan 0.000 0.546 90 V N 1.047 120.608 119.914 -0.588 0.000 2.508 90 V HA 0.026 4.146 4.120 -0.000 0.000 0.281 90 V C 0.812 176.655 176.094 -0.418 0.000 1.041 90 V CA 0.056 62.052 62.300 -0.506 0.000 1.016 90 V CB 0.539 32.194 31.823 -0.281 0.000 0.984 90 V HN 0.708 nan 8.190 nan 0.000 0.478 91 W N 2.130 123.411 121.300 -0.032 0.000 2.658 91 W HA 0.087 4.747 4.660 -0.000 0.000 0.263 91 W C 2.158 178.664 176.519 -0.023 0.000 1.274 91 W CA -0.184 57.148 57.345 -0.023 0.000 1.343 91 W CB -0.033 29.415 29.460 -0.020 0.000 1.106 91 W HN 0.476 nan 8.180 nan 0.000 0.615 92 M N 0.500 120.184 119.600 0.140 0.000 2.460 92 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 92 M C 0.929 177.256 176.300 0.045 0.000 1.071 92 M CA 1.270 56.614 55.300 0.074 0.000 1.096 92 M CB 0.114 32.727 32.600 0.021 0.000 1.408 92 M HN -0.136 nan 8.290 nan 0.000 0.463 93 E N -0.570 119.646 120.200 0.026 0.000 2.501 93 E HA 0.092 4.442 4.350 -0.000 0.000 0.200 93 E C -0.615 176.009 176.600 0.041 0.000 1.016 93 E CA 0.194 56.604 56.400 0.016 0.000 0.921 93 E CB 0.159 29.844 29.700 -0.025 0.000 1.034 93 E HN 0.200 nan 8.360 nan 0.000 0.468 94 D N 2.770 123.226 120.400 0.093 0.000 2.485 94 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 94 D C -2.207 174.146 176.300 0.088 0.000 1.112 94 D CA -1.773 52.293 54.000 0.110 0.000 0.911 94 D CB 1.194 42.112 40.800 0.197 0.000 1.019 94 D HN -0.042 nan 8.370 nan 0.000 0.516 95 P HA 0.438 nan 4.420 nan 0.000 0.283 95 P C -2.821 174.502 177.300 0.039 0.000 1.271 95 P CA -1.800 61.328 63.100 0.046 0.000 0.841 95 P CB 0.649 32.371 31.700 0.035 0.000 1.122 96 P HA -0.036 nan 4.420 nan 0.000 0.265 96 P C -0.005 177.317 177.300 0.037 0.000 1.187 96 P CA 0.432 63.552 63.100 0.034 0.000 0.766 96 P CB 0.170 31.889 31.700 0.032 0.000 0.820 97 S N 2.543 118.268 115.700 0.042 0.000 2.585 97 S HA 0.353 4.823 4.470 -0.000 0.000 0.277 97 S C 0.096 174.716 174.600 0.034 0.000 1.241 97 S CA -0.904 57.316 58.200 0.033 0.000 1.041 97 S CB 0.942 64.159 63.200 0.029 0.000 0.987 97 S HN 0.274 nan 8.310 nan 0.000 0.512 98 K N 1.524 121.934 120.400 0.018 0.000 2.249 98 K HA 0.469 4.789 4.320 -0.000 0.000 0.280 98 K C -0.601 175.989 176.600 -0.016 0.000 1.033 98 K CA -0.265 56.029 56.287 0.012 0.000 0.946 98 K CB 1.138 33.644 32.500 0.010 0.000 1.005 98 K HN 0.731 nan 8.250 nan 0.000 0.469 99 I N 1.488 122.043 120.570 -0.024 0.000 2.828 99 I HA 0.401 4.571 4.170 -0.000 0.000 0.302 99 I C -1.313 174.730 176.117 -0.123 0.000 1.101 99 I CA -0.965 60.258 61.300 -0.128 0.000 1.031 99 I CB 2.068 39.963 38.000 -0.175 0.000 1.231 99 I HN 0.549 nan 8.210 nan 0.000 0.427 100 R N 5.191 125.556 120.500 -0.224 0.000 2.512 100 R HA 0.408 4.748 4.340 -0.000 0.000 0.291 100 R C -2.120 174.027 176.300 -0.255 0.000 1.097 100 R CA -0.480 55.520 56.100 -0.168 0.000 0.940 100 R CB 1.225 31.494 30.300 -0.052 0.000 1.198 100 R HN 0.558 nan 8.270 nan 0.000 0.429 101 Y N 3.323 123.518 120.300 -0.176 0.000 2.335 101 Y HA 0.432 4.982 4.550 -0.000 0.000 0.323 101 Y C -0.185 175.492 175.900 -0.371 0.000 1.224 101 Y CA -0.394 57.646 58.100 -0.100 0.000 1.241 101 Y CB 1.165 39.618 38.460 -0.012 0.000 1.235 101 Y HN 0.412 nan 8.280 nan 0.000 0.492 102 F N 1.308 121.378 119.950 0.200 0.000 2.686 102 F HA 0.343 4.870 4.527 -0.000 0.000 0.365 102 F C -0.755 175.104 175.800 0.100 0.000 1.196 102 F CA -0.890 57.183 58.000 0.122 0.000 1.198 102 F CB 0.675 39.728 39.000 0.089 0.000 1.454 102 F HN 0.105 nan 8.300 nan 0.000 0.539 103 V N 1.818 121.834 119.914 0.171 0.000 2.572 103 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 103 V C 0.277 176.425 176.094 0.090 0.000 1.039 103 V CA 0.233 62.586 62.300 0.089 0.000 1.055 103 V CB 1.174 32.998 31.823 0.001 0.000 0.969 103 V HN 0.678 nan 8.190 nan 0.000 0.482 104 S N 3.472 119.212 115.700 0.067 0.000 2.607 104 S HA 0.543 5.013 4.470 -0.000 0.000 0.273 104 S C 0.041 174.670 174.600 0.047 0.000 1.148 104 S CA -0.447 57.794 58.200 0.069 0.000 0.833 104 S CB 1.247 64.497 63.200 0.084 0.000 1.130 104 S HN 0.911 nan 8.310 nan 0.000 0.470 105 N N 0.384 119.121 118.700 0.061 0.000 2.754 105 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 105 N C -0.758 174.793 175.510 0.067 0.000 1.093 105 N CA 0.837 53.924 53.050 0.061 0.000 0.699 105 N CB -1.324 37.191 38.487 0.046 0.000 1.016 105 N HN 0.401 nan 8.380 nan 0.000 0.552 106 V N 0.771 120.737 119.914 0.086 0.000 2.446 106 V HA 0.135 4.255 4.120 -0.000 0.000 0.276 106 V C 0.641 176.837 176.094 0.169 0.000 1.030 106 V CA 0.457 62.806 62.300 0.081 0.000 1.033 106 V CB 1.000 32.847 31.823 0.040 0.000 0.993 106 V HN 0.167 nan 8.190 nan 0.000 0.477 107 E N 3.603 123.853 120.200 0.084 0.000 2.244 107 E HA 0.662 5.012 4.350 -0.000 0.000 0.260 107 E C -0.509 175.969 176.600 -0.205 0.000 0.884 107 E CA -0.482 55.899 56.400 -0.032 0.000 0.777 107 E CB 2.084 31.781 29.700 -0.004 0.000 1.197 107 E HN 0.774 nan 8.360 nan 0.000 0.416 108 A N 3.315 125.948 122.820 -0.312 0.000 2.312 108 A HA 0.820 5.140 4.320 -0.000 0.000 0.328 108 A C -1.073 176.128 177.584 -0.639 0.000 1.158 108 A CA -0.352 51.512 52.037 -0.289 0.000 0.821 108 A CB 0.435 19.356 19.000 -0.131 0.000 1.170 108 A HN 0.505 nan 8.150 nan 0.000 0.490 109 F N 0.051 120.034 119.950 0.056 0.000 2.591 109 F HA 0.333 4.859 4.527 -0.000 0.000 0.309 109 F C 0.138 175.969 175.800 0.052 0.000 1.098 109 F CA -0.642 57.390 58.000 0.053 0.000 0.937 109 F CB 1.902 40.930 39.000 0.046 0.000 1.250 109 F HN 0.455 nan 8.300 nan 0.000 0.447 110 E N 1.841 122.177 120.200 0.227 0.000 2.159 110 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 110 E C 0.509 177.199 176.600 0.151 0.000 1.138 110 E CA 0.025 56.518 56.400 0.156 0.000 0.915 110 E CB 1.376 31.148 29.700 0.120 0.000 1.028 110 E HN 0.792 nan 8.360 nan 0.000 0.423 111 A N 3.441 126.346 122.820 0.142 0.000 1.843 111 A HA 0.302 4.622 4.320 -0.000 0.000 0.213 111 A C 1.036 178.680 177.584 0.100 0.000 1.202 111 A CA 1.202 53.312 52.037 0.122 0.000 0.607 111 A CB -0.020 19.063 19.000 0.138 0.000 0.847 111 A HN 0.689 nan 8.150 nan 0.000 0.445 112 G N -2.219 106.642 108.800 0.100 0.000 2.318 112 G HA2 0.360 4.320 3.960 -0.000 0.000 0.302 112 G HA3 0.360 4.320 3.960 -0.000 0.000 0.302 112 G C -0.392 174.550 174.900 0.070 0.000 1.633 112 G CA 0.094 45.240 45.100 0.076 0.000 0.965 112 G HN 0.952 nan 8.290 nan 0.000 0.698 113 N N -0.608 118.121 118.700 0.048 0.000 2.758 113 N HA 0.014 4.754 4.740 -0.000 0.000 0.248 113 N C 1.350 176.881 175.510 0.035 0.000 1.076 113 N CA 2.869 55.937 53.050 0.029 0.000 0.696 113 N CB -0.999 37.496 38.487 0.014 0.000 0.979 113 N HN 2.734 nan 8.380 nan 0.000 0.550 114 G N -0.321 108.511 108.800 0.053 0.000 2.246 114 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 114 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 114 G C -0.321 174.644 174.900 0.108 0.000 1.055 114 G CA 0.775 45.914 45.100 0.065 0.000 0.851 114 G HN 0.681 nan 8.290 nan 0.000 0.500 115 E N -1.167 119.115 120.200 0.137 0.000 2.312 115 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 115 E C -0.312 176.393 176.600 0.174 0.000 0.894 115 E CA -0.987 55.538 56.400 0.208 0.000 0.773 115 E CB 1.980 31.843 29.700 0.272 0.000 1.241 115 E HN 0.189 nan 8.360 nan 0.000 0.432 116 L N 2.122 123.441 121.223 0.161 0.000 2.404 116 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 116 L C -1.037 175.889 176.870 0.093 0.000 0.980 116 L CA -0.942 53.961 54.840 0.106 0.000 0.836 116 L CB 1.636 43.711 42.059 0.028 0.000 1.238 116 L HN 0.369 nan 8.230 nan 0.000 0.408 117 D N 3.593 124.081 120.400 0.146 0.000 2.339 117 D HA 0.258 4.898 4.640 -0.000 0.000 0.256 117 D C -0.370 176.062 176.300 0.220 0.000 1.214 117 D CA 0.194 54.290 54.000 0.160 0.000 0.877 117 D CB 2.028 42.935 40.800 0.179 0.000 1.111 117 D HN 0.023 nan 8.370 nan 0.000 0.478 118 V N 4.049 124.050 119.914 0.146 0.000 2.444 118 V HA 0.369 4.489 4.120 -0.000 0.000 0.294 118 V C 0.224 176.394 176.094 0.126 0.000 1.022 118 V CA -0.820 61.566 62.300 0.143 0.000 0.850 118 V CB 1.683 33.593 31.823 0.145 0.000 0.992 118 V HN 0.304 nan 8.190 nan 0.000 0.426 119 L N 4.498 125.809 121.223 0.148 0.000 2.325 119 L HA 0.916 5.256 4.340 -0.000 0.000 0.278 119 L C 0.028 176.919 176.870 0.036 0.000 1.023 119 L CA -0.204 54.692 54.840 0.094 0.000 0.811 119 L CB 2.067 44.217 42.059 0.151 0.000 1.249 119 L HN 0.850 nan 8.230 nan 0.000 0.431 120 S N 0.509 116.194 115.700 -0.024 0.000 2.552 120 S HA 0.517 4.987 4.470 -0.000 0.000 0.272 120 S C -1.406 173.164 174.600 -0.050 0.000 1.150 120 S CA -1.185 56.980 58.200 -0.058 0.000 0.849 120 S CB 1.685 64.777 63.200 -0.180 0.000 1.113 120 S HN 0.493 nan 8.310 nan 0.000 0.458 121 N N 0.860 119.548 118.700 -0.020 0.000 2.456 121 N HA 0.657 5.397 4.740 -0.000 0.000 0.288 121 N C -0.986 174.538 175.510 0.022 0.000 1.059 121 N CA -0.428 52.623 53.050 0.002 0.000 0.946 121 N CB 0.833 39.333 38.487 0.021 0.000 1.150 121 N HN 0.707 nan 8.380 nan 0.000 0.479 122 I N 1.544 122.142 120.570 0.048 0.000 2.499 122 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 122 I C -1.077 175.130 176.117 0.149 0.000 1.048 122 I CA -0.974 60.393 61.300 0.112 0.000 1.062 122 I CB 2.020 40.091 38.000 0.118 0.000 1.238 122 I HN 0.158 nan 8.210 nan 0.000 0.426 123 L N 8.604 129.953 121.223 0.211 0.000 2.318 123 L HA 0.524 4.864 4.340 -0.000 0.000 0.277 123 L C -0.868 176.145 176.870 0.238 0.000 1.008 123 L CA -0.416 54.545 54.840 0.201 0.000 0.846 123 L CB 1.403 43.587 42.059 0.208 0.000 1.220 123 L HN 0.291 nan 8.230 nan 0.000 0.423 124 V N 5.939 125.893 119.914 0.066 0.000 2.383 124 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 124 V C -0.717 175.256 176.094 -0.202 0.000 1.036 124 V CA -0.362 61.835 62.300 -0.172 0.000 0.889 124 V CB 0.864 32.438 31.823 -0.414 0.000 0.985 124 V HN 0.582 nan 8.190 nan 0.000 0.459 125 Y N 4.840 125.033 120.300 -0.179 0.000 2.334 125 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 125 Y C 0.599 176.380 175.900 -0.199 0.000 0.960 125 Y CA -0.481 57.538 58.100 -0.134 0.000 1.164 125 Y CB 1.410 39.880 38.460 0.016 0.000 1.155 125 Y HN 0.529 nan 8.280 nan 0.000 0.478 126 R N 3.266 123.693 120.500 -0.121 0.000 2.514 126 R HA 0.496 4.836 4.340 -0.000 0.000 0.301 126 R C -1.233 175.046 176.300 -0.034 0.000 0.962 126 R CA -1.005 55.022 56.100 -0.121 0.000 0.882 126 R CB 1.399 31.583 30.300 -0.194 0.000 1.143 126 R HN 0.608 nan 8.270 nan 0.000 0.452 127 N N 1.663 120.357 118.700 -0.011 0.000 2.225 127 N HA 0.455 5.195 4.740 -0.000 0.000 0.298 127 N C -1.374 174.138 175.510 0.004 0.000 1.076 127 N CA -0.992 52.063 53.050 0.007 0.000 0.792 127 N CB 1.897 40.399 38.487 0.024 0.000 1.498 127 N HN 0.534 nan 8.380 nan 0.000 0.474 128 R N 0.625 121.129 120.500 0.006 0.000 2.710 128 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 128 R C -0.317 175.990 176.300 0.011 0.000 1.021 128 R CA -0.762 55.345 56.100 0.011 0.000 0.889 128 R CB 1.229 31.537 30.300 0.013 0.000 1.243 128 R HN 0.374 nan 8.270 nan 0.000 0.464 129 R N -0.066 120.443 120.500 0.014 0.000 3.895 129 R HA -0.221 4.119 4.340 -0.000 0.000 0.431 129 R C 0.907 177.213 176.300 0.009 0.000 0.241 129 R CA 1.533 57.641 56.100 0.013 0.000 1.369 129 R CB -1.593 28.714 30.300 0.012 0.000 1.017 129 R HN 0.905 nan 8.270 nan 0.000 0.556 130 Q N 0.089 119.893 119.800 0.007 0.000 2.063 130 Q HA 0.080 4.420 4.340 -0.000 0.000 0.194 130 Q C 1.712 177.715 176.000 0.004 0.000 0.974 130 Q CA 2.514 58.320 55.803 0.005 0.000 0.827 130 Q CB -0.050 28.690 28.738 0.003 0.000 0.902 130 Q HN 0.859 nan 8.270 nan 0.000 0.462 131 T N -2.887 111.669 114.554 0.003 0.000 3.170 131 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 131 T C 0.077 174.777 174.700 0.001 0.000 0.992 131 T CA -0.338 61.763 62.100 0.002 0.000 0.909 131 T CB 0.443 69.311 68.868 -0.000 0.000 1.133 131 T HN 0.013 nan 8.240 nan 0.000 0.530 132 E N 1.497 121.698 120.200 0.001 0.000 2.223 132 E HA 0.478 4.828 4.350 -0.000 0.000 0.282 132 E C -1.222 175.374 176.600 -0.006 0.000 1.046 132 E CA -0.412 55.986 56.400 -0.004 0.000 0.857 132 E CB 0.796 30.496 29.700 -0.001 0.000 1.055 132 E HN 0.219 nan 8.360 nan 0.000 0.409 133 V N 3.825 123.730 119.914 -0.016 0.000 2.686 133 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 133 V C -0.358 175.687 176.094 -0.083 0.000 1.065 133 V CA -0.778 61.509 62.300 -0.022 0.000 0.894 133 V CB 2.095 33.930 31.823 0.019 0.000 1.004 133 V HN 0.853 nan 8.190 nan 0.000 0.424 134 T N 0.977 115.440 114.554 -0.153 0.000 2.912 134 T HA 0.852 5.202 4.350 -0.000 0.000 0.299 134 T C -1.025 173.362 174.700 -0.521 0.000 1.052 134 T CA -0.753 61.171 62.100 -0.294 0.000 0.996 134 T CB 1.864 70.588 68.868 -0.241 0.000 1.070 134 T HN 0.390 nan 8.240 nan 0.000 0.465 135 V N 2.884 122.379 119.914 -0.698 0.000 2.680 135 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 135 V C -0.839 174.768 176.094 -0.811 0.000 1.052 135 V CA -0.822 60.968 62.300 -0.851 0.000 0.908 135 V CB 1.737 33.036 31.823 -0.873 0.000 1.001 135 V HN 0.973 nan 8.190 nan 0.000 0.431 136 H N 1.752 120.655 119.070 -0.279 0.000 2.759 136 H HA 0.566 5.122 4.556 -0.000 0.000 0.354 136 H C -0.515 174.777 175.328 -0.060 0.000 1.074 136 H CA -0.458 55.527 56.048 -0.104 0.000 1.226 136 H CB 2.376 32.151 29.762 0.021 0.000 1.648 136 H HN 0.788 nan 8.280 nan 0.000 0.529 137 T N 1.689 116.299 114.554 0.094 0.000 2.807 137 T HA 0.740 5.090 4.350 -0.000 0.000 0.279 137 T C -0.052 174.684 174.700 0.060 0.000 0.993 137 T CA -0.913 61.224 62.100 0.062 0.000 0.970 137 T CB 1.142 70.021 68.868 0.019 0.000 0.950 137 T HN 0.530 nan 8.240 nan 0.000 0.441 138 L N -0.428 120.825 121.223 0.049 0.000 2.556 138 L HA 0.938 5.278 4.340 -0.000 0.000 0.257 138 L C -0.302 176.560 176.870 -0.013 0.000 0.955 138 L CA -1.346 53.500 54.840 0.009 0.000 0.850 138 L CB 1.620 43.688 42.059 0.014 0.000 1.398 138 L HN 0.849 nan 8.230 nan 0.000 0.412 139 G N 0.801 109.570 108.800 -0.051 0.000 2.348 139 G HA2 0.638 4.598 3.960 -0.000 0.000 0.312 139 G HA3 0.638 4.598 3.960 -0.000 0.000 0.312 139 G C -1.217 173.636 174.900 -0.079 0.000 1.126 139 G CA -0.642 44.423 45.100 -0.059 0.000 0.865 139 G HN 0.817 nan 8.290 nan 0.000 0.474 140 R N 1.749 122.202 120.500 -0.078 0.000 2.437 140 R HA 0.351 4.691 4.340 -0.000 0.000 0.310 140 R C -0.778 175.479 176.300 -0.071 0.000 0.955 140 R CA -0.472 55.568 56.100 -0.099 0.000 0.851 140 R CB 1.217 31.441 30.300 -0.128 0.000 1.161 140 R HN 0.550 nan 8.270 nan 0.000 0.446 141 E N 3.441 123.605 120.200 -0.061 0.000 2.129 141 E HA 0.224 4.574 4.350 -0.000 0.000 0.268 141 E C -1.255 175.332 176.600 -0.021 0.000 0.900 141 E CA -0.790 55.599 56.400 -0.019 0.000 0.755 141 E CB 1.780 31.478 29.700 -0.003 0.000 1.117 141 E HN 0.458 nan 8.360 nan 0.000 0.410 142 D N 2.276 122.677 120.400 0.001 0.000 2.457 142 D HA 0.278 4.918 4.640 -0.000 0.000 0.240 142 D C -0.525 175.740 176.300 -0.059 0.000 1.041 142 D CA -0.646 53.345 54.000 -0.015 0.000 0.861 142 D CB 1.705 42.552 40.800 0.078 0.000 1.394 142 D HN 0.130 nan 8.370 nan 0.000 0.473 143 K N 1.710 121.978 120.400 -0.220 0.000 2.473 143 K HA 0.392 4.712 4.320 -0.000 0.000 0.246 143 K C -0.236 176.157 176.600 -0.346 0.000 1.011 143 K CA -0.446 55.630 56.287 -0.351 0.000 0.984 143 K CB 1.196 33.262 32.500 -0.723 0.000 1.250 143 K HN 0.199 nan 8.250 nan 0.000 0.454 144 L N 1.942 123.133 121.223 -0.053 0.000 2.439 144 L HA 0.444 4.784 4.340 -0.000 0.000 0.261 144 L C 0.291 177.326 176.870 0.274 0.000 1.153 144 L CA -0.511 54.363 54.840 0.058 0.000 0.808 144 L CB 0.646 42.632 42.059 -0.123 0.000 1.126 144 L HN 0.464 nan 8.230 nan 0.000 0.460 145 R N 0.877 121.575 120.500 0.329 0.000 2.564 145 R HA 0.401 4.741 4.340 -0.000 0.000 0.284 145 R C -1.075 175.341 176.300 0.194 0.000 1.031 145 R CA -0.756 55.520 56.100 0.294 0.000 0.904 145 R CB 1.581 32.042 30.300 0.269 0.000 1.199 145 R HN 0.582 nan 8.270 nan 0.000 0.443 146 R N 2.280 122.851 120.500 0.118 0.000 2.539 146 R HA 0.195 4.535 4.340 -0.000 0.000 0.275 146 R C -0.456 175.790 176.300 -0.091 0.000 1.077 146 R CA 0.016 56.083 56.100 -0.055 0.000 1.097 146 R CB 0.587 30.845 30.300 -0.070 0.000 1.018 146 R HN 0.725 nan 8.270 nan 0.000 0.483 147 D N 0.170 120.471 120.400 -0.165 0.000 2.692 147 D HA 0.058 4.698 4.640 -0.000 0.000 0.303 147 D C 0.787 177.001 176.300 -0.144 0.000 1.278 147 D CA -0.449 53.477 54.000 -0.123 0.000 0.852 147 D CB -0.048 40.699 40.800 -0.088 0.000 1.375 147 D HN 0.405 nan 8.370 nan 0.000 0.453 148 G N 0.271 109.009 108.800 -0.103 0.000 2.624 148 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.221 148 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.221 148 G C 1.066 175.903 174.900 -0.104 0.000 1.169 148 G CA 1.717 46.762 45.100 -0.092 0.000 0.771 148 G HN 0.520 nan 8.290 nan 0.000 0.598 149 N N 0.437 119.076 118.700 -0.102 0.000 2.083 149 N HA 0.224 4.964 4.740 -0.000 0.000 0.190 149 N C 1.797 177.215 175.510 -0.152 0.000 1.047 149 N CA 1.918 54.913 53.050 -0.092 0.000 0.845 149 N CB -0.362 38.094 38.487 -0.051 0.000 1.025 149 N HN 0.486 nan 8.380 nan 0.000 0.428 150 G N -2.099 106.560 108.800 -0.236 0.000 3.645 150 G HA2 0.320 4.280 3.960 -0.000 0.000 0.122 150 G HA3 0.320 4.280 3.960 -0.000 0.000 0.122 150 G C -0.890 173.472 174.900 -0.897 0.000 1.252 150 G CA -0.296 44.502 45.100 -0.504 0.000 1.225 150 G HN 0.124 nan 8.290 nan 0.000 0.541 151 F N 0.427 120.243 119.950 -0.224 0.000 2.643 151 F HA 0.788 5.315 4.527 -0.000 0.000 0.314 151 F C -0.366 175.306 175.800 -0.212 0.000 1.096 151 F CA -0.812 56.981 58.000 -0.345 0.000 0.953 151 F CB 2.583 41.124 39.000 -0.765 0.000 1.345 151 F HN -0.119 nan 8.300 nan 0.000 0.468 152 K N 1.380 121.845 120.400 0.108 0.000 2.615 152 K HA 0.413 4.733 4.320 -0.000 0.000 0.249 152 K C -1.697 175.022 176.600 0.197 0.000 0.977 152 K CA -0.683 55.683 56.287 0.132 0.000 0.833 152 K CB 2.854 35.405 32.500 0.084 0.000 1.208 152 K HN 0.475 nan 8.250 nan 0.000 0.443 153 V N 5.720 125.751 119.914 0.195 0.000 2.508 153 V HA 0.150 4.270 4.120 -0.000 0.000 0.281 153 V C 0.192 176.412 176.094 0.210 0.000 1.041 153 V CA 0.336 62.737 62.300 0.169 0.000 1.016 153 V CB -0.075 31.865 31.823 0.196 0.000 0.984 153 V HN 0.734 nan 8.190 nan 0.000 0.478 154 F N 5.826 125.841 119.950 0.108 0.000 2.724 154 F HA 0.622 5.149 4.527 -0.000 0.000 0.306 154 F C 0.579 176.463 175.800 0.140 0.000 1.100 154 F CA -0.595 57.470 58.000 0.108 0.000 1.255 154 F CB 0.259 39.300 39.000 0.069 0.000 1.072 154 F HN 0.269 nan 8.300 nan 0.000 0.589 155 R N 1.780 122.063 120.500 -0.361 0.000 2.538 155 R HA 0.492 4.832 4.340 -0.000 0.000 0.292 155 R C -1.391 174.847 176.300 -0.104 0.000 1.008 155 R CA -0.596 55.416 56.100 -0.147 0.000 0.896 155 R CB 2.227 32.394 30.300 -0.222 0.000 1.187 155 R HN 0.333 nan 8.270 nan 0.000 0.440 156 R N 1.924 122.394 120.500 -0.050 0.000 2.575 156 R HA 0.246 4.586 4.340 -0.000 0.000 0.292 156 R C -1.162 175.027 176.300 -0.185 0.000 1.246 156 R CA -0.433 55.578 56.100 -0.148 0.000 0.973 156 R CB 1.081 31.224 30.300 -0.263 0.000 1.187 156 R HN 0.433 nan 8.270 nan 0.000 0.478 157 K N 5.968 126.309 120.400 -0.098 0.000 2.281 157 K HA 0.329 4.649 4.320 -0.000 0.000 0.272 157 K C -1.010 175.467 176.600 -0.204 0.000 1.048 157 K CA -0.478 55.740 56.287 -0.114 0.000 0.898 157 K CB 0.759 33.258 32.500 -0.001 0.000 1.128 157 K HN 0.502 nan 8.250 nan 0.000 0.460 158 L N 6.229 127.284 121.223 -0.280 0.000 2.295 158 L HA 0.480 4.820 4.340 -0.000 0.000 0.285 158 L C -0.213 176.540 176.870 -0.196 0.000 1.035 158 L CA -0.801 53.899 54.840 -0.234 0.000 0.806 158 L CB 1.364 43.256 42.059 -0.278 0.000 1.214 158 L HN 0.535 nan 8.230 nan 0.000 0.426 159 I N 4.626 125.111 120.570 -0.140 0.000 2.390 159 I HA 0.298 4.468 4.170 -0.000 0.000 0.283 159 I C -0.236 175.823 176.117 -0.096 0.000 1.016 159 I CA -0.462 60.767 61.300 -0.118 0.000 1.151 159 I CB 1.410 39.303 38.000 -0.179 0.000 1.293 159 I HN 0.408 nan 8.210 nan 0.000 0.458 160 L N 5.577 126.765 121.223 -0.058 0.000 2.426 160 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 160 L C 0.877 177.721 176.870 -0.043 0.000 1.169 160 L CA -0.101 54.719 54.840 -0.033 0.000 0.836 160 L CB 0.675 42.726 42.059 -0.015 0.000 1.112 160 L HN 0.558 nan 8.230 nan 0.000 0.465 161 D N 1.413 121.800 120.400 -0.022 0.000 2.146 161 D HA 0.025 4.665 4.640 -0.000 0.000 0.209 161 D C 0.818 177.110 176.300 -0.012 0.000 0.973 161 D CA 0.738 54.719 54.000 -0.032 0.000 0.860 161 D CB 0.037 40.826 40.800 -0.018 0.000 1.015 161 D HN 0.607 nan 8.370 nan 0.000 0.465 162 A N 0.707 123.537 122.820 0.017 0.000 2.440 162 A HA 0.236 4.556 4.320 -0.000 0.000 0.251 162 A C 1.282 178.882 177.584 0.026 0.000 1.089 162 A CA -0.133 51.918 52.037 0.024 0.000 0.779 162 A CB 0.889 19.916 19.000 0.046 0.000 1.022 162 A HN -0.039 nan 8.150 nan 0.000 0.492 163 R N 2.083 122.597 120.500 0.022 0.000 2.057 163 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 163 R C 0.231 176.547 176.300 0.027 0.000 1.136 163 R CA 1.695 57.811 56.100 0.027 0.000 0.952 163 R CB -0.541 29.772 30.300 0.023 0.000 0.848 163 R HN 0.487 nan 8.270 nan 0.000 0.430 164 V N 2.085 122.014 119.914 0.026 0.000 2.406 164 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 164 V C -0.323 175.797 176.094 0.044 0.000 1.043 164 V CA -0.457 61.859 62.300 0.027 0.000 0.915 164 V CB 1.248 33.083 31.823 0.020 0.000 0.988 164 V HN 0.274 nan 8.190 nan 0.000 0.466 165 T N 5.677 120.263 114.554 0.053 0.000 2.751 165 T HA 0.103 4.452 4.350 -0.000 0.000 0.290 165 T C 0.535 175.298 174.700 0.105 0.000 0.919 165 T CA 0.016 62.175 62.100 0.099 0.000 1.136 165 T CB 0.020 68.934 68.868 0.075 0.000 0.875 165 T HN 0.682 nan 8.240 nan 0.000 0.532 166 Q N 3.249 123.115 119.800 0.111 0.000 3.184 166 Q HA 0.235 4.575 4.340 -0.000 0.000 0.288 166 Q C -0.360 175.676 176.000 0.060 0.000 1.412 166 Q CA -0.163 55.671 55.803 0.050 0.000 0.991 166 Q CB 0.105 28.839 28.738 -0.008 0.000 1.688 166 Q HN 0.525 nan 8.270 nan 0.000 0.554 167 D N -0.669 119.795 120.400 0.108 0.000 2.683 167 D HA 0.102 4.742 4.640 -0.000 0.000 0.246 167 D C 0.081 176.439 176.300 0.097 0.000 1.238 167 D CA -0.573 53.502 54.000 0.125 0.000 0.759 167 D CB 1.289 42.276 40.800 0.312 0.000 1.349 167 D HN -0.068 nan 8.370 nan 0.000 0.426 168 K N 0.233 120.681 120.400 0.080 0.000 2.097 168 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 168 K C 0.468 177.107 176.600 0.065 0.000 1.049 168 K CA 1.331 57.653 56.287 0.058 0.000 0.933 168 K CB -0.213 32.315 32.500 0.045 0.000 0.717 168 K HN 0.523 nan 8.250 nan 0.000 0.442 169 N N -2.155 116.605 118.700 0.102 0.000 3.020 169 N HA 0.191 4.931 4.740 -0.000 0.000 0.248 169 N C -0.869 174.725 175.510 0.141 0.000 1.480 169 N CA -0.769 52.339 53.050 0.096 0.000 0.874 169 N CB 0.734 39.276 38.487 0.091 0.000 1.433 169 N HN -0.191 nan 8.380 nan 0.000 0.530 170 L N -0.169 121.085 121.223 0.052 0.000 3.154 170 L HA 0.324 4.664 4.340 -0.000 0.000 0.266 170 L C -0.744 175.997 176.870 -0.216 0.000 1.300 170 L CA -0.333 54.459 54.840 -0.080 0.000 1.028 170 L CB -0.150 41.766 42.059 -0.238 0.000 1.412 170 L HN 0.594 nan 8.230 nan 0.000 0.564 171 Y N 2.426 122.690 120.300 -0.060 0.000 2.570 171 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 171 Y C -0.353 175.506 175.900 -0.069 0.000 1.284 171 Y CA -0.697 57.320 58.100 -0.139 0.000 1.761 171 Y CB -0.237 38.151 38.460 -0.119 0.000 1.724 171 Y HN 0.196 nan 8.280 nan 0.000 0.455 172 F N 0.804 120.564 119.950 -0.316 0.000 2.688 172 F HA 0.497 5.024 4.527 -0.000 0.000 0.308 172 F C -2.074 173.389 175.800 -0.561 0.000 1.117 172 F CA -2.196 55.580 58.000 -0.374 0.000 0.976 172 F CB 0.359 39.288 39.000 -0.118 0.000 1.291 172 F HN -0.132 nan 8.300 nan 0.000 0.439 173 F N 2.167 121.919 119.950 -0.329 0.000 2.438 173 F HA 0.551 5.078 4.527 0.000 0.000 0.356 173 F C 0.832 176.273 175.800 -0.598 0.000 1.099 173 F CA -0.290 57.307 58.000 -0.672 0.000 1.185 173 F CB 0.544 38.852 39.000 -1.152 0.000 1.115 173 F HN 1.035 nan 8.300 nan 0.000 0.526 174 C N 0.000 119.237 119.300 -0.105 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 58.994 59.018 -0.040 0.000 1.963 174 C CB 0.000 27.673 27.740 -0.111 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568