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 1t1j_1_B DATA FIRST_RESID -6 DATA SEQUENCE NLYFQGHMRK IFLACPYSHA DAEVVEQRFR ACNEVAATIV RAGHVVFSQV DATA SEQUENCE SMSHPINLCL AELDRAAIGR LWAPVDAFYM DHLEELIVLD LPGWRDSAGI DATA SEQUENCE RREMEFFEAG GQRVSLWSEV EHEFR 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.569 175.510 0.098 0.000 1.280 -6 N CA 0.000 53.092 53.050 0.069 0.000 0.885 -6 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 -5 L N 0.889 122.124 121.223 0.020 0.000 2.079 -5 L HA 0.077 4.420 4.340 0.004 0.000 0.210 -5 L C 1.019 177.744 176.870 -0.241 0.000 1.081 -5 L CA 1.880 56.616 54.840 -0.173 0.000 0.752 -5 L CB -0.616 41.211 42.059 -0.388 0.000 0.896 -5 L HN 0.239 nan 8.230 nan 0.000 0.433 -4 Y N -1.860 118.516 120.300 0.127 0.000 2.470 -4 Y HA 0.123 4.677 4.550 0.006 0.000 0.284 -4 Y C 0.479 176.483 175.900 0.173 0.000 1.188 -4 Y CA -0.814 57.359 58.100 0.122 0.000 1.269 -4 Y CB -0.564 37.949 38.460 0.087 0.000 1.094 -4 Y HN 0.071 nan 8.280 nan 0.000 0.518 -3 F N 3.489 123.531 119.950 0.153 0.000 2.504 -3 F HA 0.094 4.622 4.527 0.002 0.000 0.369 -3 F C 1.058 176.978 175.800 0.201 0.000 1.082 -3 F CA -0.373 57.719 58.000 0.153 0.000 1.216 -3 F CB 0.666 39.730 39.000 0.106 0.000 1.108 -3 F HN 0.246 nan 8.300 nan 0.000 0.554 -2 Q N 4.034 123.548 119.800 -0.477 0.000 2.084 -2 Q HA 0.245 4.588 4.340 0.004 0.000 0.230 -2 Q C 1.147 176.849 176.000 -0.497 0.000 0.806 -2 Q CA 0.263 55.865 55.803 -0.336 0.000 1.083 -2 Q CB 0.377 29.031 28.738 -0.140 0.000 1.208 -2 Q HN 0.832 nan 8.270 nan 0.000 0.462 -1 G N 2.167 110.308 108.800 -1.098 0.000 2.442 -1 G HA2 -0.301 3.662 3.960 0.004 0.000 0.219 -1 G HA3 -0.301 3.662 3.960 0.004 0.000 0.219 -1 G C 1.390 176.237 174.900 -0.089 0.000 1.141 -1 G CA 1.390 46.147 45.100 -0.572 0.000 0.763 -1 G HN 0.667 nan 8.290 nan 0.000 0.554 0 H N -0.746 118.269 119.070 -0.092 0.000 2.548 0 H HA 0.309 4.867 4.556 0.002 0.000 0.265 0 H C 0.911 176.284 175.328 0.075 0.000 0.969 0 H CA -0.350 55.741 56.048 0.072 0.000 1.155 0 H CB -0.401 29.463 29.762 0.170 0.000 1.394 0 H HN 0.244 nan 8.280 nan 0.000 0.570 1 M N 1.772 121.084 119.600 -0.480 0.000 2.249 1 M HA 0.281 4.763 4.480 0.004 0.000 0.351 1 M C 0.370 176.706 176.300 0.061 0.000 1.180 1 M CA -0.295 54.857 55.300 -0.247 0.000 1.127 1 M CB 1.671 34.089 32.600 -0.303 0.000 1.546 1 M HN -0.021 nan 8.290 nan 0.000 0.461 2 R N 1.720 122.411 120.500 0.319 0.000 2.641 2 R HA 0.228 4.570 4.340 0.004 0.000 0.269 2 R C -0.608 175.768 176.300 0.128 0.000 1.074 2 R CA -0.242 55.921 56.100 0.106 0.000 1.133 2 R CB 0.512 30.758 30.300 -0.090 0.000 1.029 2 R HN 0.326 nan 8.270 nan 0.000 0.488 3 K N 3.159 123.624 120.400 0.109 0.000 2.527 3 K HA 0.355 4.678 4.320 0.004 0.000 0.240 3 K C -0.636 176.067 176.600 0.171 0.000 0.989 3 K CA -0.198 56.169 56.287 0.134 0.000 0.985 3 K CB 0.957 33.535 32.500 0.129 0.000 1.221 3 K HN 0.452 nan 8.250 nan 0.000 0.458 4 I N 2.500 123.166 120.570 0.161 0.000 2.377 4 I HA 0.313 4.486 4.170 0.004 0.000 0.293 4 I C -0.237 175.999 176.117 0.199 0.000 0.987 4 I CA -1.104 60.291 61.300 0.158 0.000 1.185 4 I CB 0.930 38.991 38.000 0.101 0.000 1.341 4 I HN 0.305 nan 8.210 nan 0.000 0.455 5 F N 7.934 127.940 119.950 0.092 0.000 2.404 5 F HA 0.445 4.974 4.527 0.003 0.000 0.358 5 F C -0.659 175.126 175.800 -0.024 0.000 1.120 5 F CA -0.795 57.295 58.000 0.150 0.000 1.144 5 F CB 0.907 40.054 39.000 0.245 0.000 1.133 5 F HN 0.250 nan 8.300 nan 0.000 0.495 6 L N 7.108 128.268 121.223 -0.106 0.000 2.255 6 L HA 0.700 5.042 4.340 0.004 0.000 0.289 6 L C -0.465 176.350 176.870 -0.092 0.000 1.046 6 L CA -0.156 54.611 54.840 -0.122 0.000 0.816 6 L CB 0.202 42.089 42.059 -0.286 0.000 1.197 6 L HN 0.687 nan 8.230 nan 0.000 0.427 7 A N 4.401 127.288 122.820 0.111 0.000 2.294 7 A HA 0.818 5.141 4.320 0.004 0.000 0.330 7 A C -0.866 176.729 177.584 0.018 0.000 1.133 7 A CA -0.408 51.724 52.037 0.159 0.000 0.836 7 A CB 1.288 20.436 19.000 0.246 0.000 1.190 7 A HN 0.882 nan 8.150 nan 0.000 0.492 8 C N 1.928 121.250 119.300 0.038 0.000 3.181 8 C HA 0.672 5.135 4.460 0.004 0.000 0.362 8 C C -2.903 172.155 174.990 0.113 0.000 1.125 8 C CA -1.340 57.697 59.018 0.031 0.000 1.265 8 C CB 1.597 29.312 27.740 -0.042 0.000 1.632 8 C HN 0.804 nan 8.230 nan 0.000 0.525 9 P HA 0.147 nan 4.420 nan 0.000 0.267 9 P C -1.007 176.417 177.300 0.208 0.000 1.200 9 P CA 0.590 63.803 63.100 0.188 0.000 0.772 9 P CB 0.849 32.666 31.700 0.195 0.000 0.855 10 Y N 0.945 121.279 120.300 0.058 0.000 3.266 10 Y HA 0.134 4.686 4.550 0.004 0.000 0.189 10 Y C 0.834 176.772 175.900 0.063 0.000 0.895 10 Y CA -0.017 58.102 58.100 0.031 0.000 1.706 10 Y CB 0.151 38.618 38.460 0.013 0.000 1.449 10 Y HN 0.194 nan 8.280 nan 0.000 0.391 11 S N 1.655 117.390 115.700 0.059 0.000 2.558 11 S HA 0.152 4.625 4.470 0.004 0.000 0.293 11 S C -1.044 173.572 174.600 0.028 0.000 1.292 11 S CA 0.607 58.792 58.200 -0.024 0.000 1.063 11 S CB -0.086 63.181 63.200 0.112 0.000 0.831 11 S HN 0.564 nan 8.310 nan 0.000 0.499 12 H N -0.373 118.624 119.070 -0.122 0.000 3.042 12 H HA 0.508 5.067 4.556 0.005 0.000 0.346 12 H C 0.381 175.671 175.328 -0.063 0.000 1.294 12 H CA -0.007 55.995 56.048 -0.076 0.000 1.141 12 H CB 0.605 30.314 29.762 -0.089 0.000 1.872 12 H HN 0.487 nan 8.280 nan 0.000 0.541 13 A N 1.490 124.122 122.820 -0.313 0.000 1.969 13 A HA -0.045 4.278 4.320 0.004 0.000 0.218 13 A C 0.722 178.350 177.584 0.074 0.000 1.169 13 A CA 1.601 53.577 52.037 -0.102 0.000 0.635 13 A CB -0.281 18.619 19.000 -0.167 0.000 0.810 13 A HN 0.625 nan 8.150 nan 0.000 0.445 14 D N -0.384 120.213 120.400 0.329 0.000 2.347 14 D HA 0.518 5.161 4.640 0.004 0.000 0.235 14 D C 1.073 177.420 176.300 0.078 0.000 1.149 14 D CA 0.446 54.560 54.000 0.191 0.000 0.850 14 D CB 1.316 42.226 40.800 0.183 0.000 1.061 14 D HN 0.127 nan 8.370 nan 0.000 0.487 15 A N 3.990 126.827 122.820 0.028 0.000 2.076 15 A HA -0.200 4.123 4.320 0.004 0.000 0.220 15 A C 1.828 179.394 177.584 -0.030 0.000 1.160 15 A CA 1.369 53.402 52.037 -0.007 0.000 0.653 15 A CB -0.244 18.761 19.000 0.010 0.000 0.801 15 A HN 0.563 nan 8.150 nan 0.000 0.455 16 E N -0.190 119.993 120.200 -0.027 0.000 2.208 16 E HA -0.050 4.302 4.350 0.004 0.000 0.193 16 E C 1.696 178.243 176.600 -0.089 0.000 0.988 16 E CA 1.176 57.551 56.400 -0.041 0.000 0.828 16 E CB -0.330 29.354 29.700 -0.028 0.000 0.763 16 E HN 0.257 nan 8.360 nan 0.000 0.478 17 V N -0.321 119.505 119.914 -0.148 0.000 2.379 17 V HA -0.186 3.937 4.120 0.004 0.000 0.245 17 V C 2.313 178.285 176.094 -0.204 0.000 1.044 17 V CA 1.388 63.540 62.300 -0.247 0.000 1.036 17 V CB -0.250 31.220 31.823 -0.588 0.000 0.664 17 V HN 0.169 nan 8.190 nan 0.000 0.453 18 V N -0.105 119.686 119.914 -0.203 0.000 2.343 18 V HA -0.257 3.866 4.120 0.004 0.000 0.247 18 V C 2.528 178.454 176.094 -0.279 0.000 1.051 18 V CA 2.185 64.295 62.300 -0.318 0.000 1.036 18 V CB -0.605 30.969 31.823 -0.415 0.000 0.654 18 V HN 0.539 nan 8.190 nan 0.000 0.451 19 E N 0.125 120.221 120.200 -0.173 0.000 2.106 19 E HA -0.234 4.119 4.350 0.004 0.000 0.192 19 E C 2.277 178.876 176.600 -0.001 0.000 0.984 19 E CA 1.472 57.822 56.400 -0.082 0.000 0.806 19 E CB -0.288 29.420 29.700 0.013 0.000 0.750 19 E HN 0.678 nan 8.360 nan 0.000 0.458 20 Q N -0.139 119.633 119.800 -0.047 0.000 2.119 20 Q HA -0.161 4.182 4.340 0.004 0.000 0.201 20 Q C 2.098 178.067 176.000 -0.052 0.000 0.972 20 Q CA 1.277 57.052 55.803 -0.047 0.000 0.847 20 Q CB 0.029 28.726 28.738 -0.068 0.000 0.903 20 Q HN 0.143 nan 8.270 nan 0.000 0.433 21 R N -0.496 119.969 120.500 -0.058 0.000 2.075 21 R HA -0.126 4.217 4.340 0.004 0.000 0.232 21 R C 2.163 178.462 176.300 -0.003 0.000 1.126 21 R CA 1.479 57.558 56.100 -0.034 0.000 0.963 21 R CB -0.430 29.858 30.300 -0.020 0.000 0.858 21 R HN 0.290 nan 8.270 nan 0.000 0.435 22 F N 1.930 121.772 119.950 -0.180 0.000 2.069 22 F HA -0.209 4.322 4.527 0.007 0.000 0.298 22 F C 2.114 177.824 175.800 -0.150 0.000 1.113 22 F CA 1.542 59.428 58.000 -0.190 0.000 1.214 22 F CB -0.027 38.757 39.000 -0.360 0.000 0.978 22 F HN -0.194 nan 8.300 nan 0.000 0.474 23 R N 0.839 121.203 120.500 -0.226 0.000 2.096 23 R HA -0.073 4.270 4.340 0.004 0.000 0.235 23 R C 2.410 178.539 176.300 -0.285 0.000 1.127 23 R CA 1.236 57.131 56.100 -0.342 0.000 0.968 23 R CB -1.683 28.528 30.300 -0.149 0.000 0.861 23 R HN 0.465 nan 8.270 nan 0.000 0.440 24 A N 0.327 123.027 122.820 -0.199 0.000 1.898 24 A HA -0.180 4.143 4.320 0.004 0.000 0.216 24 A C 2.596 180.016 177.584 -0.274 0.000 1.181 24 A CA 1.528 53.448 52.037 -0.194 0.000 0.620 24 A CB -1.014 17.905 19.000 -0.134 0.000 0.819 24 A HN 0.448 nan 8.150 nan 0.000 0.442 25 C N -0.035 119.099 119.300 -0.275 0.000 2.446 25 C HA -0.092 4.370 4.460 0.004 0.000 0.277 25 C C 2.629 177.383 174.990 -0.393 0.000 1.275 25 C CA 1.320 60.142 59.018 -0.327 0.000 1.727 25 C CB -1.537 26.057 27.740 -0.244 0.000 2.010 25 C HN 0.644 nan 8.230 nan 0.000 0.486 26 N N 1.004 119.441 118.700 -0.437 0.000 2.104 26 N HA -0.109 4.634 4.740 0.004 0.000 0.190 26 N C 1.679 176.978 175.510 -0.351 0.000 1.024 26 N CA 1.335 54.123 53.050 -0.438 0.000 0.853 26 N CB -0.580 37.574 38.487 -0.555 0.000 1.008 26 N HN 0.605 nan 8.380 nan 0.000 0.424 27 E N 0.599 120.605 120.200 -0.323 0.000 2.077 27 E HA -0.073 4.280 4.350 0.004 0.000 0.193 27 E C 2.156 178.558 176.600 -0.330 0.000 0.989 27 E CA 0.550 56.790 56.400 -0.266 0.000 0.800 27 E CB -0.356 29.216 29.700 -0.213 0.000 0.746 27 E HN 0.133 nan 8.360 nan 0.000 0.452 28 V N 1.520 121.148 119.914 -0.477 0.000 2.358 28 V HA -0.212 3.911 4.120 0.004 0.000 0.246 28 V C 2.435 178.128 176.094 -0.668 0.000 1.047 28 V CA 1.651 63.484 62.300 -0.779 0.000 1.035 28 V CB -0.785 30.334 31.823 -1.173 0.000 0.658 28 V HN 0.238 nan 8.190 nan 0.000 0.452 29 A N 0.056 122.571 122.820 -0.509 0.000 1.933 29 A HA -0.132 4.190 4.320 0.004 0.000 0.218 29 A C 2.415 179.825 177.584 -0.290 0.000 1.175 29 A CA 2.077 53.877 52.037 -0.395 0.000 0.628 29 A CB -0.731 18.060 19.000 -0.348 0.000 0.814 29 A HN 0.566 nan 8.150 nan 0.000 0.444 30 A N -1.117 121.548 122.820 -0.258 0.000 1.933 30 A HA -0.070 4.252 4.320 0.004 0.000 0.218 30 A C 2.288 179.791 177.584 -0.135 0.000 1.175 30 A CA 2.231 54.164 52.037 -0.172 0.000 0.628 30 A CB -1.199 17.708 19.000 -0.154 0.000 0.814 30 A HN 0.424 nan 8.150 nan 0.000 0.444 31 T N 0.353 114.806 114.554 -0.168 0.000 2.746 31 T HA -0.091 4.262 4.350 0.004 0.000 0.267 31 T C 1.779 176.446 174.700 -0.054 0.000 1.039 31 T CA 1.539 63.593 62.100 -0.076 0.000 1.142 31 T CB -0.394 68.449 68.868 -0.041 0.000 0.866 31 T HN 0.441 nan 8.240 nan 0.000 0.444 32 I N 0.642 121.091 120.570 -0.201 0.000 2.252 32 I HA -0.136 4.036 4.170 0.004 0.000 0.245 32 I C 2.451 178.602 176.117 0.058 0.000 1.102 32 I CA 0.882 62.102 61.300 -0.133 0.000 1.385 32 I CB -0.401 37.414 38.000 -0.308 0.000 1.064 32 I HN 0.087 nan 8.210 nan 0.000 0.414 33 V N 0.725 120.622 119.914 -0.027 0.000 2.358 33 V HA -0.275 3.847 4.120 0.004 0.000 0.246 33 V C 2.620 178.716 176.094 0.004 0.000 1.047 33 V CA 1.854 64.147 62.300 -0.011 0.000 1.035 33 V CB -0.732 31.060 31.823 -0.051 0.000 0.658 33 V HN 0.387 nan 8.190 nan 0.000 0.452 34 R N 0.219 120.723 120.500 0.005 0.000 2.105 34 R HA -0.144 4.198 4.340 0.004 0.000 0.239 34 R C 2.104 178.435 176.300 0.051 0.000 1.135 34 R CA 1.558 57.669 56.100 0.018 0.000 0.967 34 R CB -0.385 29.925 30.300 0.018 0.000 0.861 34 R HN 0.507 nan 8.270 nan 0.000 0.442 35 A N -0.356 122.535 122.820 0.120 0.000 2.209 35 A HA 0.140 4.463 4.320 0.004 0.000 0.212 35 A C 1.142 178.722 177.584 -0.006 0.000 1.158 35 A CA 0.897 53.046 52.037 0.185 0.000 0.742 35 A CB -0.240 19.052 19.000 0.487 0.000 0.790 35 A HN 0.558 nan 8.150 nan 0.000 0.472 36 G N -1.048 107.698 108.800 -0.091 0.000 2.255 36 G HA2 -0.151 3.811 3.960 0.004 0.000 0.239 36 G HA3 -0.151 3.811 3.960 0.004 0.000 0.239 36 G C -0.322 174.218 174.900 -0.599 0.000 1.083 36 G CA 0.234 45.169 45.100 -0.275 0.000 0.826 36 G HN 0.830 nan 8.290 nan 0.000 0.493 37 H N -2.140 116.955 119.070 0.042 0.000 2.865 37 H HA 0.634 5.190 4.556 0.001 0.000 0.372 37 H C -0.039 175.299 175.328 0.016 0.000 1.173 37 H CA -0.961 55.103 56.048 0.028 0.000 1.147 37 H CB 2.029 31.874 29.762 0.138 0.000 1.805 37 H HN 0.195 nan 8.280 nan 0.000 0.553 38 V N 2.250 122.250 119.914 0.143 0.000 2.530 38 V HA 0.268 4.391 4.120 0.004 0.000 0.282 38 V C -0.296 175.854 176.094 0.094 0.000 1.048 38 V CA -0.127 62.226 62.300 0.088 0.000 0.997 38 V CB 1.195 33.064 31.823 0.077 0.000 0.987 38 V HN 0.449 nan 8.190 nan 0.000 0.477 39 V N 6.226 126.165 119.914 0.042 0.000 2.925 39 V HA 0.615 4.737 4.120 0.004 0.000 0.311 39 V C -1.493 174.590 176.094 -0.019 0.000 1.104 39 V CA -0.762 61.536 62.300 -0.004 0.000 0.954 39 V CB 2.113 33.878 31.823 -0.096 0.000 1.022 39 V HN 0.728 nan 8.190 nan 0.000 0.427 40 F N 5.317 125.124 119.950 -0.239 0.000 2.366 40 F HA 0.599 5.129 4.527 0.004 0.000 0.366 40 F C 0.180 175.686 175.800 -0.490 0.000 1.096 40 F CA -0.202 57.552 58.000 -0.409 0.000 1.060 40 F CB 1.537 40.218 39.000 -0.531 0.000 1.282 40 F HN 0.493 nan 8.300 nan 0.000 0.450 41 S N 5.801 120.961 115.700 -0.901 0.000 2.473 41 S HA 0.056 4.529 4.470 0.004 0.000 0.312 41 S C 1.093 175.009 174.600 -1.141 0.000 1.087 41 S CA -0.500 57.218 58.200 -0.803 0.000 1.077 41 S CB 0.555 63.449 63.200 -0.511 0.000 1.065 41 S HN 0.928 nan 8.310 nan 0.000 0.510 42 Q N 3.911 122.932 119.800 -1.298 0.000 2.077 42 Q HA -0.107 4.235 4.340 0.004 0.000 0.206 42 Q C 1.669 177.236 176.000 -0.721 0.000 0.989 42 Q CA 2.002 57.104 55.803 -1.170 0.000 0.853 42 Q CB -0.336 28.031 28.738 -0.618 0.000 0.907 42 Q HN 0.690 nan 8.270 nan 0.000 0.418 43 V N 0.375 119.991 119.914 -0.497 0.000 2.453 43 V HA -0.171 3.951 4.120 0.004 0.000 0.247 43 V C 2.435 178.459 176.094 -0.117 0.000 1.048 43 V CA 1.592 63.696 62.300 -0.327 0.000 1.049 43 V CB -0.453 31.290 31.823 -0.134 0.000 0.672 43 V HN 0.267 nan 8.190 nan 0.000 0.457 44 S N -0.378 115.218 115.700 -0.174 0.000 2.370 44 S HA -0.252 4.221 4.470 0.004 0.000 0.226 44 S C 1.896 176.502 174.600 0.009 0.000 1.033 44 S CA 2.244 60.428 58.200 -0.026 0.000 1.011 44 S CB -0.313 62.751 63.200 -0.227 0.000 0.852 44 S HN 0.559 nan 8.310 nan 0.000 0.457 45 M N 1.312 120.776 119.600 -0.226 0.000 2.287 45 M HA -0.066 4.416 4.480 0.004 0.000 0.266 45 M C 2.184 178.388 176.300 -0.160 0.000 1.079 45 M CA 1.359 56.571 55.300 -0.147 0.000 1.146 45 M CB -0.184 32.322 32.600 -0.158 0.000 1.374 45 M HN 0.446 nan 8.290 nan 0.000 0.435 46 S N -1.311 114.137 115.700 -0.420 0.000 2.414 46 S HA -0.197 4.275 4.470 0.004 0.000 0.227 46 S C 1.729 176.179 174.600 -0.251 0.000 1.022 46 S CA 1.298 59.137 58.200 -0.601 0.000 0.958 46 S CB -0.797 61.563 63.200 -1.401 0.000 0.797 46 S HN 0.657 nan 8.310 nan 0.000 0.493 47 H N 3.642 122.513 119.070 -0.331 0.000 2.319 47 H HA 0.055 4.614 4.556 0.005 0.000 0.299 47 H C -0.984 174.195 175.328 -0.248 0.000 1.092 47 H CA 2.120 57.995 56.048 -0.288 0.000 1.302 47 H CB -1.338 28.121 29.762 -0.506 0.000 1.373 47 H HN 0.352 nan 8.280 nan 0.000 0.497 48 P HA -0.093 nan 4.420 nan 0.000 0.218 48 P C 1.415 178.640 177.300 -0.125 0.000 1.149 48 P CA 1.477 64.421 63.100 -0.260 0.000 0.817 48 P CB 0.012 31.678 31.700 -0.056 0.000 0.785 49 I N -0.948 119.622 120.570 0.000 0.000 2.353 49 I HA -0.176 3.997 4.170 0.004 0.000 0.248 49 I C 1.835 178.018 176.117 0.111 0.000 1.119 49 I CA 1.053 62.421 61.300 0.114 0.000 1.417 49 I CB -0.584 37.605 38.000 0.316 0.000 1.078 49 I HN -0.088 nan 8.210 nan 0.000 0.421 50 N N 1.015 119.786 118.700 0.117 0.000 2.223 50 N HA -0.113 4.630 4.740 0.004 0.000 0.185 50 N C 1.883 177.397 175.510 0.007 0.000 1.016 50 N CA 1.169 54.300 53.050 0.135 0.000 0.863 50 N CB -0.329 38.266 38.487 0.180 0.000 0.983 50 N HN 0.338 nan 8.380 nan 0.000 0.429 51 L N -0.270 120.873 121.223 -0.132 0.000 2.265 51 L HA -0.117 4.226 4.340 0.004 0.000 0.215 51 L C 1.628 178.462 176.870 -0.061 0.000 1.117 51 L CA 0.604 55.360 54.840 -0.140 0.000 0.782 51 L CB -0.286 41.629 42.059 -0.241 0.000 0.914 51 L HN 0.219 nan 8.230 nan 0.000 0.441 52 C N -0.514 118.765 119.300 -0.034 0.000 2.594 52 C HA 0.109 4.571 4.460 0.004 0.000 0.265 52 C C 1.881 176.869 174.990 -0.003 0.000 1.351 52 C CA -0.225 58.784 59.018 -0.015 0.000 1.744 52 C CB -0.652 27.083 27.740 -0.008 0.000 1.890 52 C HN 0.379 nan 8.230 nan 0.000 0.551 53 L N 0.804 122.035 121.223 0.013 0.000 2.912 53 L HA 0.227 4.570 4.340 0.004 0.000 0.240 53 L C 2.063 178.946 176.870 0.022 0.000 1.262 53 L CA -0.090 54.760 54.840 0.016 0.000 1.058 53 L CB -0.371 41.710 42.059 0.036 0.000 1.383 53 L HN 0.208 nan 8.230 nan 0.000 0.512 54 A N 0.639 123.466 122.820 0.012 0.000 2.131 54 A HA -0.173 4.150 4.320 0.004 0.000 0.220 54 A C 2.249 179.840 177.584 0.012 0.000 1.158 54 A CA 1.469 53.514 52.037 0.014 0.000 0.665 54 A CB -0.210 18.792 19.000 0.003 0.000 0.795 54 A HN 0.594 nan 8.150 nan 0.000 0.460 55 E N 0.199 120.403 120.200 0.007 0.000 2.358 55 E HA -0.010 4.342 4.350 0.004 0.000 0.195 55 E C 0.385 176.990 176.600 0.008 0.000 1.010 55 E CA 0.209 56.611 56.400 0.004 0.000 0.856 55 E CB -0.351 29.348 29.700 -0.003 0.000 0.795 55 E HN 0.587 nan 8.360 nan 0.000 0.504 56 L N 2.305 123.537 121.223 0.014 0.000 2.344 56 L HA 0.291 4.634 4.340 0.004 0.000 0.272 56 L C 0.037 176.928 176.870 0.035 0.000 1.035 56 L CA -1.166 53.686 54.840 0.019 0.000 0.807 56 L CB 1.187 43.256 42.059 0.015 0.000 1.237 56 L HN -0.042 nan 8.230 nan 0.000 0.442 57 D N -0.298 120.123 120.400 0.036 0.000 2.432 57 D HA 0.192 4.834 4.640 0.004 0.000 0.258 57 D C 0.826 177.167 176.300 0.068 0.000 1.146 57 D CA -0.775 53.252 54.000 0.046 0.000 1.015 57 D CB 0.797 41.618 40.800 0.035 0.000 1.107 57 D HN 0.288 nan 8.370 nan 0.000 0.529 58 R N 0.454 121.001 120.500 0.078 0.000 2.113 58 R HA -0.206 4.136 4.340 0.004 0.000 0.244 58 R C 1.970 178.335 176.300 0.110 0.000 1.142 58 R CA 2.395 58.560 56.100 0.109 0.000 0.953 58 R CB -1.158 29.197 30.300 0.092 0.000 0.860 58 R HN 0.594 nan 8.270 nan 0.000 0.438 59 A N -0.188 122.680 122.820 0.079 0.000 1.902 59 A HA -0.032 4.291 4.320 0.004 0.000 0.217 59 A C 2.369 179.995 177.584 0.069 0.000 1.181 59 A CA 1.833 53.913 52.037 0.072 0.000 0.623 59 A CB -1.034 17.996 19.000 0.050 0.000 0.818 59 A HN 0.518 nan 8.150 nan 0.000 0.443 60 A N -0.225 122.628 122.820 0.055 0.000 1.930 60 A HA -0.027 4.295 4.320 0.004 0.000 0.217 60 A C 2.104 179.713 177.584 0.041 0.000 1.175 60 A CA 1.413 53.471 52.037 0.035 0.000 0.627 60 A CB -0.543 18.469 19.000 0.019 0.000 0.815 60 A HN 0.492 nan 8.150 nan 0.000 0.443 61 I N -0.403 120.217 120.570 0.083 0.000 2.252 61 I HA -0.180 3.993 4.170 0.004 0.000 0.245 61 I C 2.664 178.913 176.117 0.220 0.000 1.102 61 I CA 1.084 62.463 61.300 0.131 0.000 1.385 61 I CB -0.517 37.615 38.000 0.221 0.000 1.064 61 I HN 0.403 nan 8.210 nan 0.000 0.414 62 G N 0.508 109.436 108.800 0.214 0.000 2.408 62 G HA2 -0.267 3.696 3.960 0.004 0.000 0.217 62 G HA3 -0.267 3.696 3.960 0.004 0.000 0.217 62 G C 1.761 176.767 174.900 0.177 0.000 1.150 62 G CA 0.556 45.798 45.100 0.236 0.000 0.776 62 G HN 0.280 nan 8.290 nan 0.000 0.542 63 R N -0.126 120.435 120.500 0.100 0.000 2.096 63 R HA 0.072 4.415 4.340 0.004 0.000 0.235 63 R C 2.445 178.761 176.300 0.026 0.000 1.127 63 R CA 0.948 57.083 56.100 0.058 0.000 0.968 63 R CB -0.317 30.001 30.300 0.029 0.000 0.861 63 R HN 0.389 nan 8.270 nan 0.000 0.440 64 L N -0.993 120.211 121.223 -0.032 0.000 2.027 64 L HA -0.158 4.185 4.340 0.004 0.000 0.206 64 L C 2.077 178.858 176.870 -0.149 0.000 1.074 64 L CA 1.433 56.174 54.840 -0.165 0.000 0.745 64 L CB -0.413 41.447 42.059 -0.333 0.000 0.898 64 L HN 0.341 nan 8.230 nan 0.000 0.433 65 W N -0.632 120.699 121.300 0.053 0.000 2.519 65 W HA -0.063 4.600 4.660 0.006 0.000 0.266 65 W C 2.580 179.155 176.519 0.093 0.000 1.253 65 W CA 0.484 57.879 57.345 0.083 0.000 1.274 65 W CB -0.271 29.243 29.460 0.090 0.000 1.114 65 W HN 0.131 nan 8.180 nan 0.000 0.596 66 A N 1.848 124.830 122.820 0.269 0.000 1.884 66 A HA -0.247 4.075 4.320 0.004 0.000 0.219 66 A C 0.067 177.732 177.584 0.134 0.000 1.197 66 A CA 2.165 54.308 52.037 0.177 0.000 0.637 66 A CB -2.132 16.930 19.000 0.104 0.000 0.827 66 A HN 0.154 nan 8.150 nan 0.000 0.450 67 P HA 0.001 nan 4.420 nan 0.000 0.229 67 P C 1.419 178.776 177.300 0.096 0.000 1.160 67 P CA 1.097 64.233 63.100 0.061 0.000 0.777 67 P CB -0.011 31.699 31.700 0.017 0.000 0.814 68 V N 1.233 121.247 119.914 0.167 0.000 2.323 68 V HA -0.161 3.962 4.120 0.004 0.000 0.244 68 V C 2.251 178.532 176.094 0.312 0.000 1.041 68 V CA 2.180 64.611 62.300 0.218 0.000 1.025 68 V CB -1.253 30.832 31.823 0.437 0.000 0.656 68 V HN 0.041 nan 8.190 nan 0.000 0.451 69 D N 0.751 121.406 120.400 0.426 0.000 2.117 69 D HA -0.128 4.515 4.640 0.004 0.000 0.197 69 D C 2.215 178.700 176.300 0.309 0.000 0.987 69 D CA 1.659 55.972 54.000 0.522 0.000 0.829 69 D CB -0.381 40.716 40.800 0.496 0.000 0.961 69 D HN 0.421 nan 8.370 nan 0.000 0.460 70 A N 0.383 123.269 122.820 0.110 0.000 1.902 70 A HA -0.178 4.145 4.320 0.004 0.000 0.217 70 A C 2.108 179.649 177.584 -0.071 0.000 1.181 70 A CA 1.074 53.059 52.037 -0.087 0.000 0.623 70 A CB -1.002 17.933 19.000 -0.108 0.000 0.818 70 A HN 0.270 nan 8.150 nan 0.000 0.443 71 F N -0.475 119.379 119.950 -0.159 0.000 2.095 71 F HA -0.215 4.314 4.527 0.005 0.000 0.298 71 F C 2.097 177.781 175.800 -0.193 0.000 1.104 71 F CA 1.899 59.764 58.000 -0.225 0.000 1.232 71 F CB -0.445 38.332 39.000 -0.371 0.000 0.987 71 F HN 0.293 nan 8.300 nan 0.000 0.475 72 Y N 0.060 120.398 120.300 0.063 0.000 2.242 72 Y HA -0.190 4.363 4.550 0.005 0.000 0.291 72 Y C 2.540 178.513 175.900 0.122 0.000 1.137 72 Y CA 1.526 59.592 58.100 -0.057 0.000 1.181 72 Y CB -0.950 37.249 38.460 -0.435 0.000 0.989 72 Y HN 0.093 nan 8.280 nan 0.000 0.527 73 M N -0.440 119.338 119.600 0.296 0.000 2.149 73 M HA -0.241 4.241 4.480 0.004 0.000 0.261 73 M C 1.701 177.968 176.300 -0.054 0.000 1.064 73 M CA 2.034 57.420 55.300 0.142 0.000 1.102 73 M CB -0.417 32.001 32.600 -0.304 0.000 1.369 73 M HN 0.169 nan 8.290 nan 0.000 0.408 74 D N -0.482 119.793 120.400 -0.209 0.000 2.178 74 D HA -0.142 4.500 4.640 0.004 0.000 0.202 74 D C 1.373 177.411 176.300 -0.437 0.000 0.974 74 D CA 1.401 55.195 54.000 -0.343 0.000 0.841 74 D CB 0.073 40.559 40.800 -0.524 0.000 0.953 74 D HN 0.482 nan 8.370 nan 0.000 0.478 75 H N -1.614 117.353 119.070 -0.171 0.000 2.575 75 H HA 0.341 4.900 4.556 0.004 0.000 0.267 75 H C 0.081 175.428 175.328 0.032 0.000 0.966 75 H CA -0.256 55.720 56.048 -0.120 0.000 1.165 75 H CB 0.582 30.189 29.762 -0.257 0.000 1.433 75 H HN 0.074 nan 8.280 nan 0.000 0.544 76 L N 0.457 121.817 121.223 0.228 0.000 2.387 76 L HA 0.180 4.522 4.340 0.004 0.000 0.266 76 L C 1.039 178.094 176.870 0.307 0.000 1.059 76 L CA -0.432 54.593 54.840 0.308 0.000 0.801 76 L CB 1.401 43.742 42.059 0.470 0.000 1.223 76 L HN 0.140 nan 8.230 nan 0.000 0.456 77 E N 0.602 120.972 120.200 0.283 0.000 2.364 77 E HA 0.044 4.396 4.350 0.004 0.000 0.196 77 E C -0.284 176.505 176.600 0.314 0.000 0.990 77 E CA 0.337 56.881 56.400 0.241 0.000 0.886 77 E CB 0.699 30.483 29.700 0.141 0.000 0.866 77 E HN 0.700 nan 8.360 nan 0.000 0.493 78 E N -0.171 120.218 120.200 0.316 0.000 2.430 78 E HA 0.485 4.837 4.350 0.004 0.000 0.279 78 E C -1.312 175.179 176.600 -0.182 0.000 1.003 78 E CA -0.928 55.553 56.400 0.135 0.000 0.801 78 E CB 1.495 31.234 29.700 0.066 0.000 1.313 78 E HN -0.081 nan 8.360 nan 0.000 0.459 79 L N 1.604 122.509 121.223 -0.530 0.000 2.362 79 L HA 0.610 4.953 4.340 0.004 0.000 0.275 79 L C -1.626 175.103 176.870 -0.235 0.000 0.998 79 L CA -0.542 53.913 54.840 -0.642 0.000 0.820 79 L CB 1.481 42.797 42.059 -1.238 0.000 1.270 79 L HN 0.669 nan 8.230 nan 0.000 0.415 80 I N 5.628 126.146 120.570 -0.087 0.000 2.436 80 I HA 0.395 4.568 4.170 0.004 0.000 0.289 80 I C -0.836 175.260 176.117 -0.035 0.000 1.010 80 I CA -0.944 60.345 61.300 -0.019 0.000 1.098 80 I CB 2.042 40.088 38.000 0.076 0.000 1.266 80 I HN 0.268 nan 8.210 nan 0.000 0.434 81 V N 6.827 126.696 119.914 -0.075 0.000 2.383 81 V HA 0.193 4.316 4.120 0.004 0.000 0.275 81 V C -0.027 175.983 176.094 -0.140 0.000 1.036 81 V CA -0.656 61.578 62.300 -0.109 0.000 0.889 81 V CB 1.590 33.301 31.823 -0.186 0.000 0.985 81 V HN 0.402 nan 8.190 nan 0.000 0.459 82 L N 6.669 127.821 121.223 -0.118 0.000 2.407 82 L HA 0.333 4.675 4.340 0.004 0.000 0.282 82 L C 0.684 177.466 176.870 -0.147 0.000 1.110 82 L CA -0.144 54.623 54.840 -0.122 0.000 0.863 82 L CB 0.387 42.322 42.059 -0.208 0.000 1.207 82 L HN 0.736 nan 8.230 nan 0.000 0.454 83 D N 5.626 125.887 120.400 -0.232 0.000 2.801 83 D HA 0.054 4.697 4.640 0.004 0.000 0.232 83 D C 0.180 176.455 176.300 -0.041 0.000 1.128 83 D CA -0.120 53.581 54.000 -0.498 0.000 1.003 83 D CB -0.408 39.800 40.800 -0.988 0.000 1.110 83 D HN 0.453 nan 8.370 nan 0.000 0.477 84 L N -0.009 121.267 121.223 0.088 0.000 2.453 84 L HA 0.255 4.597 4.340 0.004 0.000 0.261 84 L C -1.856 175.187 176.870 0.289 0.000 1.179 84 L CA -1.924 53.006 54.840 0.149 0.000 0.813 84 L CB 0.003 42.108 42.059 0.077 0.000 1.110 84 L HN -0.131 nan 8.230 nan 0.000 0.466 85 P HA -0.011 nan 4.420 nan 0.000 0.263 85 P C 0.615 178.000 177.300 0.142 0.000 1.175 85 P CA 1.091 64.288 63.100 0.163 0.000 0.761 85 P CB 0.559 32.308 31.700 0.081 0.000 0.794 86 G N 2.784 111.637 108.800 0.088 0.000 2.213 86 G HA2 -0.207 3.755 3.960 0.004 0.000 0.226 86 G HA3 -0.207 3.755 3.960 0.004 0.000 0.226 86 G C 1.008 175.960 174.900 0.088 0.000 0.992 86 G CA 0.161 45.301 45.100 0.067 0.000 0.632 86 G HN 0.647 nan 8.290 nan 0.000 0.511 87 W N 1.425 122.753 121.300 0.047 0.000 2.374 87 W HA 0.044 4.709 4.660 0.008 0.000 0.288 87 W C 1.691 178.239 176.519 0.049 0.000 1.218 87 W CA 1.200 58.575 57.345 0.050 0.000 1.245 87 W CB -0.748 28.741 29.460 0.048 0.000 1.126 87 W HN 0.326 nan 8.180 nan 0.000 0.545 88 R N 0.673 120.660 120.500 -0.855 0.000 2.235 88 R HA -0.072 4.270 4.340 0.004 0.000 0.213 88 R C 1.079 177.189 176.300 -0.316 0.000 1.059 88 R CA 1.345 56.934 56.100 -0.851 0.000 0.997 88 R CB -0.234 29.480 30.300 -0.975 0.000 0.884 88 R HN 0.125 nan 8.270 nan 0.000 0.462 89 D N -0.214 120.080 120.400 -0.177 0.000 2.349 89 D HA -0.008 4.634 4.640 0.004 0.000 0.214 89 D C 0.050 176.349 176.300 -0.002 0.000 1.063 89 D CA 0.365 54.320 54.000 -0.074 0.000 0.847 89 D CB 0.492 41.261 40.800 -0.051 0.000 0.933 89 D HN -0.084 nan 8.370 nan 0.000 0.513 90 S N 0.543 116.268 115.700 0.042 0.000 2.405 90 S HA 0.374 4.847 4.470 0.004 0.000 0.291 90 S C 1.351 176.005 174.600 0.089 0.000 1.137 90 S CA -0.426 57.829 58.200 0.091 0.000 1.061 90 S CB 0.931 64.221 63.200 0.150 0.000 1.001 90 S HN 0.169 nan 8.310 nan 0.000 0.507 91 A N 5.133 127.997 122.820 0.072 0.000 1.940 91 A HA 0.047 4.369 4.320 0.004 0.000 0.219 91 A C 2.121 179.759 177.584 0.090 0.000 1.176 91 A CA 1.817 53.896 52.037 0.070 0.000 0.631 91 A CB -1.280 17.755 19.000 0.057 0.000 0.814 91 A HN 0.938 nan 8.150 nan 0.000 0.446 92 G N -0.093 108.769 108.800 0.104 0.000 2.402 92 G HA2 -0.158 3.805 3.960 0.004 0.000 0.216 92 G HA3 -0.158 3.805 3.960 0.004 0.000 0.216 92 G C 1.530 176.504 174.900 0.123 0.000 1.162 92 G CA 1.055 46.222 45.100 0.112 0.000 0.777 92 G HN 0.474 nan 8.290 nan 0.000 0.539 93 I N 0.357 121.014 120.570 0.146 0.000 2.179 93 I HA -0.143 4.030 4.170 0.004 0.000 0.242 93 I C 2.925 179.143 176.117 0.168 0.000 1.088 93 I CA 0.723 62.124 61.300 0.169 0.000 1.357 93 I CB -0.093 38.045 38.000 0.229 0.000 1.051 93 I HN 0.006 nan 8.210 nan 0.000 0.409 94 R N 1.028 121.624 120.500 0.160 0.000 2.091 94 R HA -0.131 4.212 4.340 0.004 0.000 0.238 94 R C 2.181 178.561 176.300 0.133 0.000 1.136 94 R CA 1.296 57.484 56.100 0.146 0.000 0.959 94 R CB -1.078 29.285 30.300 0.105 0.000 0.856 94 R HN 0.420 nan 8.270 nan 0.000 0.437 95 R N 0.640 121.211 120.500 0.118 0.000 2.096 95 R HA -0.084 4.259 4.340 0.004 0.000 0.235 95 R C 2.213 178.608 176.300 0.158 0.000 1.127 95 R CA 1.324 57.497 56.100 0.121 0.000 0.968 95 R CB -0.204 30.152 30.300 0.094 0.000 0.861 95 R HN 0.401 nan 8.270 nan 0.000 0.440 96 E N 0.488 120.771 120.200 0.139 0.000 2.077 96 E HA -0.173 4.180 4.350 0.004 0.000 0.193 96 E C 2.046 178.812 176.600 0.276 0.000 0.989 96 E CA 1.449 57.946 56.400 0.162 0.000 0.800 96 E CB -0.010 29.718 29.700 0.046 0.000 0.746 96 E HN 0.261 nan 8.360 nan 0.000 0.452 97 M N 0.230 119.942 119.600 0.186 0.000 2.117 97 M HA -0.183 4.300 4.480 0.004 0.000 0.262 97 M C 2.028 178.447 176.300 0.199 0.000 1.065 97 M CA 1.462 56.865 55.300 0.171 0.000 1.114 97 M CB -0.155 32.532 32.600 0.145 0.000 1.361 97 M HN 0.065 nan 8.290 nan 0.000 0.408 98 E N -0.175 120.133 120.200 0.180 0.000 2.106 98 E HA -0.191 4.162 4.350 0.004 0.000 0.192 98 E C 1.788 178.476 176.600 0.147 0.000 0.984 98 E CA 1.154 57.639 56.400 0.142 0.000 0.806 98 E CB -0.213 29.558 29.700 0.118 0.000 0.750 98 E HN 0.434 nan 8.360 nan 0.000 0.458 99 F N 0.521 120.512 119.950 0.069 0.000 2.102 99 F HA -0.205 4.325 4.527 0.004 0.000 0.298 99 F C 1.766 177.550 175.800 -0.026 0.000 1.105 99 F CA 1.456 59.453 58.000 -0.005 0.000 1.239 99 F CB -0.222 38.746 39.000 -0.054 0.000 0.991 99 F HN -0.089 nan 8.300 nan 0.000 0.474 100 F N 0.886 120.849 119.950 0.020 0.000 2.146 100 F HA -0.114 4.417 4.527 0.007 0.000 0.298 100 F C 2.470 178.196 175.800 -0.124 0.000 1.096 100 F CA 1.732 59.684 58.000 -0.080 0.000 1.275 100 F CB -0.639 38.385 39.000 0.040 0.000 1.008 100 F HN -0.033 nan 8.300 nan 0.000 0.480 101 E N 0.065 120.344 120.200 0.131 0.000 2.077 101 E HA -0.231 4.122 4.350 0.004 0.000 0.193 101 E C 2.351 178.932 176.600 -0.031 0.000 0.989 101 E CA 1.003 57.434 56.400 0.052 0.000 0.800 101 E CB -0.310 29.428 29.700 0.062 0.000 0.746 101 E HN 0.377 nan 8.360 nan 0.000 0.452 102 A N 0.752 123.521 122.820 -0.084 0.000 1.972 102 A HA -0.093 4.229 4.320 0.004 0.000 0.219 102 A C 2.219 179.688 177.584 -0.191 0.000 1.169 102 A CA 1.551 53.511 52.037 -0.128 0.000 0.635 102 A CB -0.597 18.318 19.000 -0.142 0.000 0.810 102 A HN 0.335 nan 8.150 nan 0.000 0.446 103 G N -2.039 106.586 108.800 -0.291 0.000 3.088 103 G HA2 0.380 4.343 3.960 0.004 0.000 0.212 103 G HA3 0.380 4.343 3.960 0.004 0.000 0.212 103 G C 1.094 175.901 174.900 -0.156 0.000 1.173 103 G CA 0.447 45.372 45.100 -0.291 0.000 0.779 103 G HN 1.570 nan 8.290 nan 0.000 0.540 104 G N -0.680 108.065 108.800 -0.091 0.000 2.153 104 G HA2 -0.272 3.691 3.960 0.004 0.000 0.252 104 G HA3 -0.272 3.691 3.960 0.004 0.000 0.252 104 G C 0.241 175.142 174.900 0.001 0.000 0.994 104 G CA 0.327 45.404 45.100 -0.037 0.000 0.698 104 G HN 0.603 nan 8.290 nan 0.000 0.521 105 Q N -0.705 119.116 119.800 0.034 0.000 2.214 105 Q HA 0.493 4.836 4.340 0.004 0.000 0.251 105 Q C 0.668 176.758 176.000 0.151 0.000 0.936 105 Q CA -0.889 54.991 55.803 0.128 0.000 0.894 105 Q CB 1.402 30.290 28.738 0.251 0.000 1.252 105 Q HN 0.369 nan 8.270 nan 0.000 0.448 106 R N 1.021 121.591 120.500 0.115 0.000 2.570 106 R HA 0.192 4.535 4.340 0.004 0.000 0.277 106 R C -1.221 175.092 176.300 0.022 0.000 1.039 106 R CA 0.087 56.221 56.100 0.058 0.000 1.065 106 R CB 0.395 30.714 30.300 0.031 0.000 0.964 106 R HN 0.358 nan 8.270 nan 0.000 0.428 107 V N 3.704 123.619 119.914 0.001 0.000 2.482 107 V HA 0.321 4.443 4.120 0.004 0.000 0.295 107 V C -0.798 175.273 176.094 -0.037 0.000 1.026 107 V CA -0.479 61.793 62.300 -0.047 0.000 0.856 107 V CB 1.927 33.751 31.823 0.003 0.000 1.001 107 V HN 0.853 nan 8.190 nan 0.000 0.424 108 S N 4.838 120.503 115.700 -0.058 0.000 2.599 108 S HA 0.763 5.235 4.470 0.004 0.000 0.287 108 S C -0.729 173.821 174.600 -0.084 0.000 1.105 108 S CA -0.708 57.462 58.200 -0.050 0.000 0.899 108 S CB 1.976 65.161 63.200 -0.024 0.000 1.100 108 S HN 0.504 nan 8.310 nan 0.000 0.482 109 L N 1.841 122.994 121.223 -0.116 0.000 2.325 109 L HA 0.330 4.672 4.340 0.004 0.000 0.279 109 L C 1.228 178.065 176.870 -0.056 0.000 1.054 109 L CA -0.681 54.047 54.840 -0.187 0.000 0.804 109 L CB 0.692 42.567 42.059 -0.307 0.000 1.200 109 L HN 0.873 nan 8.230 nan 0.000 0.436 110 W N 2.319 123.499 121.300 -0.199 0.000 2.321 110 W HA -0.264 4.405 4.660 0.015 0.000 0.306 110 W C 2.139 178.609 176.519 -0.083 0.000 1.217 110 W CA 2.080 59.343 57.345 -0.136 0.000 1.257 110 W CB 0.061 29.422 29.460 -0.165 0.000 1.145 110 W HN 0.849 nan 8.180 nan 0.000 0.509 111 S N 0.410 116.041 115.700 -0.116 0.000 2.400 111 S HA -0.262 4.210 4.470 0.004 0.000 0.232 111 S C 1.364 175.854 174.600 -0.183 0.000 1.025 111 S CA 1.715 59.810 58.200 -0.175 0.000 0.993 111 S CB -0.728 62.439 63.200 -0.054 0.000 0.808 111 S HN 0.493 nan 8.310 nan 0.000 0.478 112 E N 0.760 120.877 120.200 -0.138 0.000 2.216 112 E HA 0.014 4.366 4.350 0.004 0.000 0.192 112 E C 1.759 178.334 176.600 -0.042 0.000 0.988 112 E CA 1.122 57.483 56.400 -0.066 0.000 0.834 112 E CB 0.029 29.703 29.700 -0.045 0.000 0.772 112 E HN 0.694 nan 8.360 nan 0.000 0.479 113 V N -2.086 117.706 119.914 -0.204 0.000 3.477 113 V HA 0.152 4.274 4.120 0.004 0.000 0.297 113 V C 1.721 177.502 176.094 -0.520 0.000 1.433 113 V CA 0.110 62.220 62.300 -0.317 0.000 1.052 113 V CB 0.415 32.146 31.823 -0.153 0.000 0.895 113 V HN 0.073 nan 8.190 nan 0.000 0.438 114 E N 2.754 122.465 120.200 -0.815 0.000 2.130 114 E HA -0.361 3.991 4.350 0.004 0.000 0.196 114 E C 2.029 178.418 176.600 -0.351 0.000 0.998 114 E CA 2.338 58.090 56.400 -1.081 0.000 0.806 114 E CB -0.391 28.608 29.700 -1.168 0.000 0.738 114 E HN 1.023 nan 8.360 nan 0.000 0.459 115 H N -0.729 118.197 119.070 -0.241 0.000 2.518 115 H HA 0.039 4.590 4.556 -0.007 0.000 0.289 115 H C 1.347 176.604 175.328 -0.117 0.000 1.051 115 H CA 1.275 57.246 56.048 -0.130 0.000 1.280 115 H CB -0.150 29.539 29.762 -0.122 0.000 1.380 115 H HN 0.296 nan 8.280 nan 0.000 0.566 116 E N -0.003 119.735 120.200 -0.770 0.000 2.427 116 E HA -0.033 4.320 4.350 0.004 0.000 0.196 116 E C 0.099 176.323 176.600 -0.627 0.000 1.028 116 E CA 0.359 56.331 56.400 -0.714 0.000 0.864 116 E CB 0.078 29.241 29.700 -0.895 0.000 0.813 116 E HN 0.611 nan 8.360 nan 0.000 0.514 117 F N -0.066 119.787 119.950 -0.161 0.000 2.647 117 F HA 0.297 4.823 4.527 -0.001 0.000 0.300 117 F C 1.078 176.895 175.800 0.027 0.000 1.106 117 F CA -0.306 57.691 58.000 -0.004 0.000 1.313 117 F CB 0.429 39.482 39.000 0.088 0.000 1.007 117 F HN -0.140 nan 8.300 nan 0.000 0.536 118 R N 0.000 120.560 120.500 0.100 0.000 2.786 118 R HA 0.000 4.343 4.340 0.004 0.000 0.208 118 R CA 0.000 56.151 56.100 0.085 0.000 0.921 118 R CB 0.000 30.349 30.300 0.081 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535