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 2uui_1_A DATA FIRST_RESID -5 DATA SEQUENCE MHHHHHHKDE VALLAAVTLL GVLLQAYFSL QVISARRAFR VSPPLTTGPP DATA SEQUENCE EFERVYRAQV NCSEYFPLFL ATLWVAGIFF HEGAAALCGL VYLFARLRYF DATA SEQUENCE QGYARSAQLR LAPLYASARA LWLLVALAAL GLLAHFLPAA LRAALLGRLR DATA SEQUENCE TLLPWA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -5 M C 0.000 176.285 176.300 -0.026 0.000 1.140 -5 M CA 0.000 55.315 55.300 0.024 0.000 0.988 -5 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 -4 H N 0.632 119.665 119.070 -0.062 0.000 3.934 -4 H HA -0.115 4.442 4.556 0.001 0.000 0.263 -4 H C -0.554 174.503 175.328 -0.452 0.000 0.639 -4 H CA 2.018 57.950 56.048 -0.193 0.000 0.754 -4 H CB -1.209 28.408 29.762 -0.243 0.000 1.253 -4 H HN 2.001 nan 8.280 nan 0.000 0.299 -3 H N 2.670 121.514 119.070 -0.376 0.000 4.024 -3 H HA -0.110 4.447 4.556 0.001 0.000 0.307 -3 H C 0.101 175.248 175.328 -0.301 0.000 0.778 -3 H CA 0.764 56.670 56.048 -0.235 0.000 0.888 -3 H CB -1.321 28.272 29.762 -0.281 0.000 1.321 -3 H HN 0.820 nan 8.280 nan 0.000 0.330 -2 H N 3.011 122.182 119.070 0.168 0.000 2.507 -2 H HA 0.081 4.638 4.556 0.001 0.000 0.294 -2 H C 1.142 176.573 175.328 0.171 0.000 1.064 -2 H CA 0.495 56.640 56.048 0.161 0.000 1.138 -2 H CB 0.565 30.416 29.762 0.147 0.000 1.515 -2 H HN 0.732 nan 8.280 nan 0.000 0.547 -1 H N -1.154 117.954 119.070 0.063 0.000 3.017 -1 H HA 0.336 4.893 4.556 0.001 0.000 0.346 -1 H C -1.289 173.980 175.328 -0.098 0.000 1.286 -1 H CA -0.856 55.134 56.048 -0.096 0.000 1.120 -1 H CB 1.415 31.077 29.762 -0.167 0.000 1.860 -1 H HN 0.272 nan 8.280 nan 0.000 0.542 0 H N -0.963 117.990 119.070 -0.194 0.000 2.821 0 H HA 0.396 4.953 4.556 0.001 0.000 0.373 0 H C -0.768 174.390 175.328 -0.283 0.000 1.165 0 H CA -0.862 55.048 56.048 -0.231 0.000 1.154 0 H CB 1.235 30.939 29.762 -0.097 0.000 1.765 0 H HN 0.684 nan 8.280 nan 0.000 0.549 1 H N 1.201 120.427 119.070 0.261 0.000 2.520 1 H HA 0.176 4.732 4.556 0.001 0.000 0.284 1 H C 0.684 176.148 175.328 0.227 0.000 1.037 1 H CA -0.083 56.093 56.048 0.213 0.000 1.168 1 H CB 0.479 30.298 29.762 0.096 0.000 1.497 1 H HN 0.643 nan 8.280 nan 0.000 0.547 2 K N 0.911 121.508 120.400 0.329 0.000 2.074 2 K HA -0.148 4.172 4.320 0.001 0.000 0.209 2 K C 1.412 178.078 176.600 0.109 0.000 1.048 2 K CA 1.843 58.168 56.287 0.063 0.000 0.926 2 K CB 0.067 32.375 32.500 -0.320 0.000 0.713 2 K HN 0.368 nan 8.250 nan 0.000 0.444 3 D N 0.510 121.067 120.400 0.261 0.000 2.371 3 D HA -0.126 4.515 4.640 0.001 0.000 0.221 3 D C 0.876 177.232 176.300 0.092 0.000 0.986 3 D CA 0.797 54.903 54.000 0.177 0.000 0.899 3 D CB -0.173 40.769 40.800 0.237 0.000 0.902 3 D HN 0.341 nan 8.370 nan 0.000 0.530 4 E N -0.133 120.132 120.200 0.109 0.000 2.474 4 E HA 0.050 4.401 4.350 0.001 0.000 0.194 4 E C 1.204 177.803 176.600 -0.002 0.000 1.041 4 E CA 0.412 56.839 56.400 0.045 0.000 0.874 4 E CB 0.816 30.565 29.700 0.080 0.000 0.914 4 E HN 0.372 nan 8.360 nan 0.000 0.498 5 V N -4.068 115.864 119.914 0.029 0.000 3.337 5 V HA 0.462 4.583 4.120 0.001 0.000 0.307 5 V C 1.599 177.657 176.094 -0.059 0.000 1.505 5 V CA 0.269 62.549 62.300 -0.034 0.000 1.072 5 V CB 0.499 32.441 31.823 0.199 0.000 0.929 5 V HN 0.079 nan 8.190 nan 0.000 0.455 6 A N 1.362 124.170 122.820 -0.020 0.000 1.972 6 A HA 0.057 4.378 4.320 0.001 0.000 0.219 6 A C 2.000 179.557 177.584 -0.045 0.000 1.169 6 A CA 2.098 54.130 52.037 -0.009 0.000 0.635 6 A CB -0.423 18.576 19.000 -0.001 0.000 0.810 6 A HN 0.577 nan 8.150 nan 0.000 0.446 7 L N -0.644 120.527 121.223 -0.087 0.000 2.109 7 L HA -0.124 4.217 4.340 0.001 0.000 0.207 7 L C 2.463 179.237 176.870 -0.159 0.000 1.086 7 L CA 0.771 55.556 54.840 -0.092 0.000 0.760 7 L CB -0.568 41.438 42.059 -0.087 0.000 0.910 7 L HN 0.356 nan 8.230 nan 0.000 0.437 8 L N -0.142 120.883 121.223 -0.330 0.000 2.046 8 L HA -0.187 4.154 4.340 0.001 0.000 0.208 8 L C 2.917 179.573 176.870 -0.357 0.000 1.077 8 L CA 1.215 55.676 54.840 -0.631 0.000 0.747 8 L CB -0.855 40.339 42.059 -1.441 0.000 0.896 8 L HN 0.243 nan 8.230 nan 0.000 0.432 9 A N 0.121 122.879 122.820 -0.102 0.000 1.933 9 A HA -0.117 4.204 4.320 0.001 0.000 0.218 9 A C 2.548 180.210 177.584 0.129 0.000 1.175 9 A CA 1.659 53.821 52.037 0.209 0.000 0.628 9 A CB -0.604 18.538 19.000 0.235 0.000 0.814 9 A HN 0.397 nan 8.150 nan 0.000 0.444 10 A N -0.548 122.304 122.820 0.053 0.000 1.873 10 A HA 0.018 4.339 4.320 0.001 0.000 0.215 10 A C 2.216 179.849 177.584 0.083 0.000 1.186 10 A CA 1.726 53.797 52.037 0.056 0.000 0.616 10 A CB -0.926 18.089 19.000 0.025 0.000 0.823 10 A HN 0.378 nan 8.150 nan 0.000 0.442 11 V N -0.171 119.786 119.914 0.071 0.000 2.343 11 V HA -0.231 3.890 4.120 0.001 0.000 0.247 11 V C 2.736 178.977 176.094 0.244 0.000 1.051 11 V CA 2.456 64.842 62.300 0.144 0.000 1.036 11 V CB -1.306 30.589 31.823 0.121 0.000 0.654 11 V HN 0.604 nan 8.190 nan 0.000 0.451 12 T N 0.468 115.148 114.554 0.211 0.000 2.684 12 T HA -0.223 4.128 4.350 0.001 0.000 0.267 12 T C 1.891 176.778 174.700 0.311 0.000 1.036 12 T CA 1.997 64.282 62.100 0.308 0.000 1.148 12 T CB -0.369 68.724 68.868 0.376 0.000 0.863 12 T HN 0.296 nan 8.240 nan 0.000 0.436 13 L N 0.673 122.025 121.223 0.216 0.000 2.046 13 L HA 0.095 4.436 4.340 0.001 0.000 0.208 13 L C 2.216 179.168 176.870 0.137 0.000 1.077 13 L CA 1.428 56.365 54.840 0.162 0.000 0.747 13 L CB -0.702 41.421 42.059 0.107 0.000 0.896 13 L HN 0.242 nan 8.230 nan 0.000 0.432 14 L N -0.840 120.463 121.223 0.134 0.000 2.079 14 L HA -0.186 4.155 4.340 0.001 0.000 0.210 14 L C 2.380 179.316 176.870 0.110 0.000 1.081 14 L CA 1.447 56.343 54.840 0.094 0.000 0.752 14 L CB -1.024 41.093 42.059 0.097 0.000 0.896 14 L HN 0.488 nan 8.230 nan 0.000 0.433 15 G N -1.151 107.811 108.800 0.269 0.000 2.402 15 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 15 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 15 G C 1.557 176.521 174.900 0.107 0.000 1.162 15 G CA 0.814 46.149 45.100 0.392 0.000 0.777 15 G HN 0.216 nan 8.290 nan 0.000 0.539 16 V N 1.046 121.073 119.914 0.189 0.000 2.295 16 V HA -0.152 3.969 4.120 0.001 0.000 0.246 16 V C 2.939 178.962 176.094 -0.119 0.000 1.049 16 V CA 1.558 63.859 62.300 0.002 0.000 1.024 16 V CB -0.505 31.391 31.823 0.121 0.000 0.648 16 V HN 0.347 nan 8.190 nan 0.000 0.447 17 L N -0.818 120.365 121.223 -0.065 0.000 2.042 17 L HA -0.233 4.107 4.340 0.001 0.000 0.210 17 L C 2.439 179.184 176.870 -0.208 0.000 1.076 17 L CA 1.622 56.401 54.840 -0.101 0.000 0.749 17 L CB -0.570 41.450 42.059 -0.065 0.000 0.893 17 L HN 0.308 nan 8.230 nan 0.000 0.432 18 L N -0.970 120.077 121.223 -0.294 0.000 2.083 18 L HA -0.208 4.133 4.340 0.001 0.000 0.209 18 L C 2.871 179.155 176.870 -0.978 0.000 1.083 18 L CA 0.952 55.442 54.840 -0.583 0.000 0.752 18 L CB -0.466 41.279 42.059 -0.524 0.000 0.899 18 L HN 0.353 nan 8.230 nan 0.000 0.433 19 Q N -0.312 119.071 119.800 -0.695 0.000 2.124 19 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 19 Q C 2.411 178.209 176.000 -0.336 0.000 0.977 19 Q CA 1.690 57.162 55.803 -0.553 0.000 0.850 19 Q CB -0.378 28.008 28.738 -0.586 0.000 0.901 19 Q HN 0.536 nan 8.270 nan 0.000 0.429 20 A N 0.168 122.834 122.820 -0.257 0.000 1.902 20 A HA -0.218 4.103 4.320 0.001 0.000 0.217 20 A C 2.011 179.527 177.584 -0.112 0.000 1.181 20 A CA 1.460 53.418 52.037 -0.132 0.000 0.623 20 A CB -0.924 18.028 19.000 -0.080 0.000 0.818 20 A HN 0.428 nan 8.150 nan 0.000 0.443 21 Y N -0.159 119.957 120.300 -0.306 0.000 2.165 21 Y HA -0.237 4.314 4.550 0.001 0.000 0.286 21 Y C 1.903 177.672 175.900 -0.218 0.000 1.155 21 Y CA 1.763 59.702 58.100 -0.269 0.000 1.164 21 Y CB -0.493 37.761 38.460 -0.343 0.000 0.978 21 Y HN 0.269 nan 8.280 nan 0.000 0.513 22 F N -0.406 119.233 119.950 -0.519 0.000 2.126 22 F HA -0.209 4.319 4.527 0.001 0.000 0.299 22 F C 3.034 178.609 175.800 -0.375 0.000 1.096 22 F CA 1.497 59.003 58.000 -0.823 0.000 1.255 22 F CB -1.657 36.920 39.000 -0.705 0.000 0.997 22 F HN 0.120 nan 8.300 nan 0.000 0.479 23 S N 0.127 115.808 115.700 -0.031 0.000 2.368 23 S HA -0.142 4.328 4.470 0.001 0.000 0.225 23 S C 2.186 176.786 174.600 -0.000 0.000 1.030 23 S CA 1.051 59.257 58.200 0.011 0.000 0.999 23 S CB -0.424 62.778 63.200 0.003 0.000 0.844 23 S HN 0.316 nan 8.310 nan 0.000 0.459 24 L N 1.100 122.286 121.223 -0.061 0.000 2.093 24 L HA -0.089 4.251 4.340 0.001 0.000 0.208 24 L C 2.908 179.748 176.870 -0.051 0.000 1.085 24 L CA 0.929 55.742 54.840 -0.045 0.000 0.755 24 L CB -0.506 41.526 42.059 -0.044 0.000 0.904 24 L HN 0.310 nan 8.230 nan 0.000 0.435 25 Q N -0.309 119.408 119.800 -0.138 0.000 2.124 25 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 25 Q C 2.457 178.530 176.000 0.121 0.000 0.977 25 Q CA 1.280 57.070 55.803 -0.022 0.000 0.850 25 Q CB -0.403 28.347 28.738 0.019 0.000 0.901 25 Q HN 0.396 nan 8.270 nan 0.000 0.429 26 V N 1.208 121.209 119.914 0.146 0.000 2.343 26 V HA -0.236 3.885 4.120 0.001 0.000 0.247 26 V C 2.324 178.555 176.094 0.229 0.000 1.051 26 V CA 1.374 63.782 62.300 0.180 0.000 1.036 26 V CB -0.515 31.416 31.823 0.180 0.000 0.654 26 V HN 0.261 nan 8.190 nan 0.000 0.451 27 I N 0.187 120.850 120.570 0.154 0.000 2.226 27 I HA -0.243 3.928 4.170 0.001 0.000 0.245 27 I C 2.710 178.893 176.117 0.109 0.000 1.100 27 I CA 1.849 63.226 61.300 0.129 0.000 1.374 27 I CB -0.434 37.612 38.000 0.077 0.000 1.057 27 I HN 0.373 nan 8.210 nan 0.000 0.413 28 S N 0.790 116.542 115.700 0.088 0.000 2.368 28 S HA -0.146 4.324 4.470 0.001 0.000 0.224 28 S C 2.215 176.859 174.600 0.073 0.000 1.029 28 S CA 1.277 59.511 58.200 0.057 0.000 0.988 28 S CB -0.192 63.030 63.200 0.038 0.000 0.838 28 S HN 0.441 nan 8.310 nan 0.000 0.462 29 A N 1.536 124.467 122.820 0.186 0.000 1.969 29 A HA 0.018 4.338 4.320 0.001 0.000 0.218 29 A C 2.260 180.108 177.584 0.441 0.000 1.169 29 A CA 1.180 53.433 52.037 0.360 0.000 0.635 29 A CB -0.602 18.704 19.000 0.511 0.000 0.810 29 A HN 0.607 nan 8.150 nan 0.000 0.445 30 R N -0.605 120.112 120.500 0.361 0.000 2.105 30 R HA -0.139 4.202 4.340 0.001 0.000 0.239 30 R C 2.456 178.749 176.300 -0.012 0.000 1.135 30 R CA 1.780 57.942 56.100 0.104 0.000 0.967 30 R CB -0.212 30.147 30.300 0.097 0.000 0.861 30 R HN 0.557 nan 8.270 nan 0.000 0.442 31 R N -0.092 120.404 120.500 -0.006 0.000 2.055 31 R HA 0.021 4.361 4.340 0.001 0.000 0.228 31 R C 2.401 178.618 176.300 -0.138 0.000 1.143 31 R CA 1.164 57.227 56.100 -0.061 0.000 0.945 31 R CB -0.526 29.746 30.300 -0.047 0.000 0.841 31 R HN 0.143 nan 8.270 nan 0.000 0.429 32 A N 1.131 123.805 122.820 -0.243 0.000 1.903 32 A HA -0.183 4.138 4.320 0.001 0.000 0.219 32 A C 1.435 178.659 177.584 -0.601 0.000 1.191 32 A CA 1.645 53.363 52.037 -0.532 0.000 0.638 32 A CB -0.589 17.879 19.000 -0.887 0.000 0.823 32 A HN 0.323 nan 8.150 nan 0.000 0.451 33 F N -0.680 119.275 119.950 0.008 0.000 2.639 33 F HA 0.309 4.836 4.527 0.001 0.000 0.300 33 F C 0.472 176.208 175.800 -0.105 0.000 1.109 33 F CA -0.414 57.573 58.000 -0.022 0.000 1.335 33 F CB 0.200 39.226 39.000 0.044 0.000 1.014 33 F HN 0.086 nan 8.300 nan 0.000 0.537 34 R N 0.358 120.843 120.500 -0.025 0.000 3.059 34 R HA -0.144 4.197 4.340 0.001 0.000 0.251 34 R C -1.257 174.953 176.300 -0.150 0.000 0.886 34 R CA 0.104 56.159 56.100 -0.074 0.000 0.634 34 R CB -2.518 27.755 30.300 -0.045 0.000 1.282 34 R HN 0.126 nan 8.270 nan 0.000 0.487 35 V N 1.423 121.177 119.914 -0.267 0.000 2.407 35 V HA 0.332 4.453 4.120 0.001 0.000 0.291 35 V C 0.621 176.550 176.094 -0.275 0.000 1.018 35 V CA -0.527 61.526 62.300 -0.412 0.000 0.842 35 V CB 2.182 33.397 31.823 -1.014 0.000 0.996 35 V HN 0.551 nan 8.190 nan 0.000 0.426 36 S N 5.307 120.896 115.700 -0.185 0.000 2.525 36 S HA 0.713 5.183 4.470 0.001 0.000 0.290 36 S C -2.797 171.746 174.600 -0.095 0.000 1.152 36 S CA -1.793 56.340 58.200 -0.112 0.000 1.072 36 S CB 1.545 64.699 63.200 -0.077 0.000 1.027 36 S HN 0.478 nan 8.310 nan 0.000 0.500 37 P HA 0.227 nan 4.420 nan 0.000 0.266 37 P C -1.649 175.635 177.300 -0.026 0.000 1.195 37 P CA -0.756 62.328 63.100 -0.027 0.000 0.768 37 P CB -0.258 31.442 31.700 0.000 0.000 0.838 38 P HA 0.322 nan 4.420 nan 0.000 0.329 38 P C -0.382 176.896 177.300 -0.038 0.000 1.319 38 P CA -0.362 62.731 63.100 -0.012 0.000 0.742 38 P CB 0.451 32.148 31.700 -0.004 0.000 1.564 39 L N -2.203 118.994 121.223 -0.044 0.000 1.481 39 L HA -0.110 4.231 4.340 0.001 0.000 0.491 39 L C -0.338 176.457 176.870 -0.126 0.000 1.002 39 L CA 0.597 55.389 54.840 -0.080 0.000 1.174 39 L CB -0.967 41.039 42.059 -0.087 0.000 1.676 39 L HN 0.865 nan 8.230 nan 0.000 0.919 40 T N -1.624 112.833 114.554 -0.161 0.000 3.332 40 T HA 0.249 4.599 4.350 0.001 0.000 0.304 40 T C 0.206 174.850 174.700 -0.093 0.000 0.971 40 T CA 0.345 62.276 62.100 -0.281 0.000 0.954 40 T CB 0.280 68.699 68.868 -0.747 0.000 1.175 40 T HN 0.768 nan 8.240 nan 0.000 0.519 41 T N -0.960 113.559 114.554 -0.059 0.000 2.859 41 T HA 0.849 5.200 4.350 0.001 0.000 0.281 41 T C 0.327 174.995 174.700 -0.053 0.000 1.005 41 T CA -0.328 61.767 62.100 -0.008 0.000 1.025 41 T CB 1.966 70.818 68.868 -0.027 0.000 0.977 41 T HN 0.645 nan 8.240 nan 0.000 0.458 42 G N 1.512 110.320 108.800 0.012 0.000 2.364 42 G HA2 0.579 4.540 3.960 0.001 0.000 0.286 42 G HA3 0.579 4.540 3.960 0.001 0.000 0.286 42 G C -3.175 171.731 174.900 0.010 0.000 1.241 42 G CA -1.000 44.066 45.100 -0.057 0.000 0.887 42 G HN 0.690 nan 8.290 nan 0.000 0.484 43 P HA 0.211 nan 4.420 nan 0.000 0.267 43 P C -1.930 175.313 177.300 -0.094 0.000 1.201 43 P CA -0.766 62.297 63.100 -0.061 0.000 0.775 43 P CB 0.403 32.036 31.700 -0.111 0.000 0.854 44 P HA -0.237 nan 4.420 nan 0.000 0.216 44 P C 1.424 178.575 177.300 -0.248 0.000 1.154 44 P CA 1.749 64.764 63.100 -0.142 0.000 0.865 44 P CB -0.175 31.454 31.700 -0.118 0.000 0.789 45 E N -0.931 119.024 120.200 -0.407 0.000 2.110 45 E HA -0.204 4.147 4.350 0.001 0.000 0.193 45 E C 2.093 178.331 176.600 -0.603 0.000 0.988 45 E CA 1.108 57.155 56.400 -0.589 0.000 0.804 45 E CB -1.495 27.659 29.700 -0.910 0.000 0.745 45 E HN 0.305 nan 8.360 nan 0.000 0.458 46 F N 2.575 122.106 119.950 -0.699 0.000 2.113 46 F HA -0.069 4.458 4.527 0.001 0.000 0.297 46 F C 2.102 177.793 175.800 -0.182 0.000 1.103 46 F CA 1.521 59.341 58.000 -0.299 0.000 1.248 46 F CB 0.032 38.961 39.000 -0.119 0.000 0.999 46 F HN -0.123 nan 8.300 nan 0.000 0.475 47 E N 0.046 120.117 120.200 -0.215 0.000 2.150 47 E HA -0.193 4.158 4.350 0.001 0.000 0.193 47 E C 2.292 178.671 176.600 -0.369 0.000 0.985 47 E CA 0.937 57.209 56.400 -0.214 0.000 0.814 47 E CB -0.198 29.477 29.700 -0.042 0.000 0.752 47 E HN 0.489 nan 8.360 nan 0.000 0.466 48 R N 0.454 120.680 120.500 -0.457 0.000 2.075 48 R HA -0.081 4.260 4.340 0.001 0.000 0.232 48 R C 2.457 178.181 176.300 -0.959 0.000 1.126 48 R CA 0.939 56.594 56.100 -0.742 0.000 0.963 48 R CB -0.250 29.732 30.300 -0.531 0.000 0.858 48 R HN 0.040 nan 8.270 nan 0.000 0.435 49 V N 0.255 119.735 119.914 -0.724 0.000 2.307 49 V HA -0.266 3.855 4.120 0.001 0.000 0.245 49 V C 1.967 177.717 176.094 -0.573 0.000 1.045 49 V CA 1.675 63.549 62.300 -0.710 0.000 1.024 49 V CB -0.619 30.941 31.823 -0.439 0.000 0.651 49 V HN 0.289 nan 8.190 nan 0.000 0.449 50 Y N 1.647 121.510 120.300 -0.730 0.000 2.128 50 Y HA -0.297 4.253 4.550 0.001 0.000 0.284 50 Y C 2.687 178.381 175.900 -0.343 0.000 1.154 50 Y CA 2.445 60.213 58.100 -0.553 0.000 1.149 50 Y CB -0.218 37.807 38.460 -0.724 0.000 0.976 50 Y HN 0.143 nan 8.280 nan 0.000 0.505 51 R N 0.715 120.907 120.500 -0.514 0.000 2.090 51 R HA 0.005 4.346 4.340 0.001 0.000 0.228 51 R C 2.253 178.345 176.300 -0.347 0.000 1.110 51 R CA 1.365 57.203 56.100 -0.437 0.000 0.973 51 R CB -0.937 29.174 30.300 -0.314 0.000 0.869 51 R HN 0.387 nan 8.270 nan 0.000 0.440 52 A N 0.631 123.117 122.820 -0.556 0.000 1.902 52 A HA -0.207 4.114 4.320 0.001 0.000 0.217 52 A C 2.096 179.706 177.584 0.043 0.000 1.181 52 A CA 1.564 53.471 52.037 -0.217 0.000 0.623 52 A CB -0.683 17.901 19.000 -0.694 0.000 0.818 52 A HN 0.502 nan 8.150 nan 0.000 0.443 53 Q N 0.200 119.987 119.800 -0.021 0.000 2.046 53 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 53 Q C 2.122 178.098 176.000 -0.039 0.000 0.975 53 Q CA 2.153 57.983 55.803 0.045 0.000 0.836 53 Q CB -0.448 28.337 28.738 0.077 0.000 0.896 53 Q HN 0.384 nan 8.270 nan 0.000 0.428 54 V N 2.465 122.246 119.914 -0.222 0.000 2.287 54 V HA -0.289 3.832 4.120 0.001 0.000 0.248 54 V C 2.513 178.614 176.094 0.011 0.000 1.053 54 V CA 2.128 64.322 62.300 -0.177 0.000 1.027 54 V CB -0.935 30.674 31.823 -0.357 0.000 0.646 54 V HN 0.500 nan 8.190 nan 0.000 0.447 55 N N -0.527 118.222 118.700 0.081 0.000 2.084 55 N HA -0.193 4.547 4.740 0.001 0.000 0.190 55 N C 1.914 177.571 175.510 0.245 0.000 1.030 55 N CA 2.075 55.248 53.050 0.204 0.000 0.849 55 N CB -0.134 38.511 38.487 0.264 0.000 1.012 55 N HN 0.511 nan 8.380 nan 0.000 0.423 56 C N 0.264 119.674 119.300 0.182 0.000 2.413 56 C HA -0.031 4.430 4.460 0.001 0.000 0.276 56 C C 3.076 178.254 174.990 0.313 0.000 1.236 56 C CA 0.606 59.756 59.018 0.221 0.000 1.735 56 C CB -1.163 26.684 27.740 0.179 0.000 2.031 56 C HN 0.471 nan 8.230 nan 0.000 0.474 57 S N 0.130 115.965 115.700 0.225 0.000 2.370 57 S HA -0.237 4.234 4.470 0.001 0.000 0.226 57 S C 1.885 176.623 174.600 0.232 0.000 1.033 57 S CA 1.807 60.131 58.200 0.207 0.000 1.011 57 S CB -0.480 62.788 63.200 0.113 0.000 0.852 57 S HN 0.803 nan 8.310 nan 0.000 0.457 58 E N -0.232 120.075 120.200 0.178 0.000 2.072 58 E HA -0.181 4.170 4.350 0.001 0.000 0.191 58 E C 1.414 178.036 176.600 0.038 0.000 0.985 58 E CA 1.102 57.550 56.400 0.080 0.000 0.801 58 E CB -0.210 29.502 29.700 0.021 0.000 0.750 58 E HN 0.651 nan 8.360 nan 0.000 0.452 59 Y N -0.886 119.508 120.300 0.158 0.000 2.519 59 Y HA -0.012 4.538 4.550 0.001 0.000 0.287 59 Y C 1.751 177.799 175.900 0.248 0.000 1.128 59 Y CA 0.520 58.717 58.100 0.162 0.000 1.282 59 Y CB -0.014 38.551 38.460 0.175 0.000 1.027 59 Y HN 0.165 nan 8.280 nan 0.000 0.551 60 F N 2.056 122.181 119.950 0.292 0.000 2.134 60 F HA -0.077 4.451 4.527 0.001 0.000 0.299 60 F C -0.944 174.997 175.800 0.236 0.000 1.097 60 F CA 0.715 58.904 58.000 0.316 0.000 1.264 60 F CB -1.327 37.836 39.000 0.270 0.000 1.001 60 F HN -0.036 nan 8.300 nan 0.000 0.479 61 P HA -0.111 nan 4.420 nan 0.000 0.221 61 P C 1.924 179.147 177.300 -0.129 0.000 1.150 61 P CA 1.468 64.505 63.100 -0.106 0.000 0.800 61 P CB -0.120 31.567 31.700 -0.021 0.000 0.787 62 L N -2.233 118.951 121.223 -0.065 0.000 2.056 62 L HA -0.125 4.216 4.340 0.001 0.000 0.207 62 L C 2.416 179.211 176.870 -0.125 0.000 1.078 62 L CA 1.272 56.055 54.840 -0.094 0.000 0.749 62 L CB -1.110 40.901 42.059 -0.080 0.000 0.901 62 L HN -0.051 nan 8.230 nan 0.000 0.433 63 F N 1.100 120.893 119.950 -0.262 0.000 2.069 63 F HA -0.230 4.297 4.527 0.001 0.000 0.298 63 F C 2.228 177.861 175.800 -0.277 0.000 1.113 63 F CA 1.530 59.290 58.000 -0.401 0.000 1.214 63 F CB -0.455 38.256 39.000 -0.481 0.000 0.978 63 F HN -0.148 nan 8.300 nan 0.000 0.474 64 L N 0.165 120.996 121.223 -0.653 0.000 2.012 64 L HA -0.248 4.093 4.340 0.001 0.000 0.210 64 L C 2.859 179.592 176.870 -0.229 0.000 1.073 64 L CA 1.490 55.995 54.840 -0.560 0.000 0.748 64 L CB -1.434 40.347 42.059 -0.463 0.000 0.891 64 L HN 0.340 nan 8.230 nan 0.000 0.431 65 A N 0.249 122.951 122.820 -0.197 0.000 1.883 65 A HA -0.256 4.065 4.320 0.001 0.000 0.217 65 A C 2.405 179.944 177.584 -0.074 0.000 1.186 65 A CA 2.642 54.617 52.037 -0.102 0.000 0.624 65 A CB -1.016 17.919 19.000 -0.109 0.000 0.822 65 A HN 0.567 nan 8.150 nan 0.000 0.444 66 T N -2.181 112.277 114.554 -0.159 0.000 2.896 66 T HA -0.060 4.291 4.350 0.001 0.000 0.263 66 T C 1.786 176.400 174.700 -0.144 0.000 1.050 66 T CA 1.249 63.269 62.100 -0.135 0.000 1.140 66 T CB -0.502 68.268 68.868 -0.164 0.000 0.877 66 T HN 0.256 nan 8.240 nan 0.000 0.457 67 L N -0.120 120.927 121.223 -0.293 0.000 1.989 67 L HA 0.075 4.415 4.340 0.001 0.000 0.211 67 L C 2.275 178.986 176.870 -0.265 0.000 1.071 67 L CA 1.704 56.328 54.840 -0.360 0.000 0.749 67 L CB -0.983 40.658 42.059 -0.697 0.000 0.890 67 L HN 0.348 nan 8.230 nan 0.000 0.431 68 W N -1.064 120.123 121.300 -0.188 0.000 2.381 68 W HA -0.092 4.569 4.660 0.002 0.000 0.301 68 W C 2.541 179.059 176.519 -0.002 0.000 1.205 68 W CA 1.672 58.959 57.345 -0.097 0.000 1.285 68 W CB -0.725 28.668 29.460 -0.111 0.000 1.133 68 W HN -0.067 nan 8.180 nan 0.000 0.521 69 V N 0.522 120.563 119.914 0.212 0.000 2.295 69 V HA -0.302 3.818 4.120 0.001 0.000 0.246 69 V C 2.320 178.563 176.094 0.249 0.000 1.049 69 V CA 2.080 64.523 62.300 0.240 0.000 1.024 69 V CB -1.647 30.237 31.823 0.100 0.000 0.648 69 V HN 0.217 nan 8.190 nan 0.000 0.447 70 A N 0.549 123.443 122.820 0.123 0.000 1.933 70 A HA -0.092 4.228 4.320 0.001 0.000 0.218 70 A C 2.388 180.073 177.584 0.168 0.000 1.175 70 A CA 1.963 54.087 52.037 0.145 0.000 0.628 70 A CB -1.156 17.871 19.000 0.046 0.000 0.814 70 A HN 0.542 nan 8.150 nan 0.000 0.444 71 G N -0.436 108.384 108.800 0.033 0.000 2.421 71 G HA2 -0.048 3.913 3.960 0.001 0.000 0.217 71 G HA3 -0.048 3.913 3.960 0.001 0.000 0.217 71 G C 1.338 176.211 174.900 -0.045 0.000 1.143 71 G CA 1.030 46.097 45.100 -0.054 0.000 0.784 71 G HN 0.374 nan 8.290 nan 0.000 0.541 72 I N -0.371 120.202 120.570 0.006 0.000 2.400 72 I HA 0.152 4.322 4.170 0.001 0.000 0.248 72 I C 2.116 178.080 176.117 -0.254 0.000 1.109 72 I CA 0.780 62.008 61.300 -0.120 0.000 1.425 72 I CB -0.968 36.981 38.000 -0.085 0.000 1.094 72 I HN 0.095 nan 8.210 nan 0.000 0.425 73 F N -1.022 118.954 119.950 0.042 0.000 2.619 73 F HA 0.011 4.539 4.527 0.001 0.000 0.293 73 F C 2.069 177.940 175.800 0.117 0.000 1.119 73 F CA 0.448 58.481 58.000 0.055 0.000 1.445 73 F CB -0.060 38.971 39.000 0.052 0.000 1.119 73 F HN -0.088 nan 8.300 nan 0.000 0.573 74 F N -1.478 118.565 119.950 0.155 0.000 2.495 74 F HA 0.311 4.839 4.527 0.001 0.000 0.271 74 F C 0.147 176.042 175.800 0.159 0.000 0.889 74 F CA 0.383 58.469 58.000 0.144 0.000 1.129 74 F CB 0.601 39.682 39.000 0.135 0.000 1.169 74 F HN -0.227 nan 8.300 nan 0.000 0.781 75 H N 0.502 119.644 119.070 0.120 0.000 3.156 75 H HA 0.117 4.674 4.556 0.001 0.000 0.319 75 H C 0.106 175.474 175.328 0.066 0.000 1.067 75 H CA -0.052 55.996 56.048 -0.001 0.000 1.417 75 H CB 1.355 31.103 29.762 -0.024 0.000 2.050 75 H HN 0.399 nan 8.280 nan 0.000 0.473 76 E N 2.921 122.914 120.200 -0.345 0.000 2.031 76 E HA -0.098 4.253 4.350 0.001 0.000 0.193 76 E C 1.687 178.220 176.600 -0.111 0.000 0.994 76 E CA 1.457 57.722 56.400 -0.223 0.000 0.800 76 E CB -0.099 29.450 29.700 -0.253 0.000 0.752 76 E HN 0.827 nan 8.360 nan 0.000 0.447 77 G N 0.889 109.607 108.800 -0.137 0.000 2.446 77 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 77 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 77 G C 1.680 176.730 174.900 0.250 0.000 1.168 77 G CA 1.258 46.428 45.100 0.117 0.000 0.771 77 G HN 0.424 nan 8.290 nan 0.000 0.551 78 A N 1.210 124.342 122.820 0.520 0.000 1.892 78 A HA 0.150 4.470 4.320 0.001 0.000 0.218 78 A C 2.837 180.534 177.584 0.189 0.000 1.188 78 A CA 2.626 54.845 52.037 0.303 0.000 0.631 78 A CB -0.895 18.319 19.000 0.356 0.000 0.822 78 A HN 0.883 nan 8.150 nan 0.000 0.447 79 A N -0.346 122.579 122.820 0.175 0.000 1.898 79 A HA 0.184 4.505 4.320 0.001 0.000 0.216 79 A C 2.527 180.128 177.584 0.029 0.000 1.181 79 A CA 2.119 54.195 52.037 0.065 0.000 0.620 79 A CB -1.053 17.951 19.000 0.007 0.000 0.819 79 A HN 1.106 nan 8.150 nan 0.000 0.442 80 A N -0.357 122.468 122.820 0.008 0.000 1.902 80 A HA -0.037 4.284 4.320 0.001 0.000 0.217 80 A C 2.194 179.822 177.584 0.074 0.000 1.181 80 A CA 1.475 53.516 52.037 0.007 0.000 0.623 80 A CB -0.572 18.411 19.000 -0.027 0.000 0.818 80 A HN 0.469 nan 8.150 nan 0.000 0.443 81 L N -1.194 120.080 121.223 0.084 0.000 2.027 81 L HA -0.224 4.117 4.340 0.001 0.000 0.206 81 L C 2.815 179.754 176.870 0.116 0.000 1.074 81 L CA 1.416 56.310 54.840 0.091 0.000 0.745 81 L CB -0.587 41.522 42.059 0.085 0.000 0.898 81 L HN 0.627 nan 8.230 nan 0.000 0.433 82 C N 0.259 119.632 119.300 0.121 0.000 2.425 82 C HA -0.118 4.343 4.460 0.001 0.000 0.277 82 C C 2.878 178.004 174.990 0.227 0.000 1.280 82 C CA 0.963 60.068 59.018 0.145 0.000 1.744 82 C CB -1.256 26.549 27.740 0.109 0.000 1.989 82 C HN 0.682 nan 8.230 nan 0.000 0.491 83 G N 0.156 109.114 108.800 0.265 0.000 2.440 83 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 83 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 83 G C 1.478 176.585 174.900 0.346 0.000 1.154 83 G CA 1.084 46.472 45.100 0.480 0.000 0.767 83 G HN 0.492 nan 8.290 nan 0.000 0.552 84 L N 0.676 122.033 121.223 0.223 0.000 2.012 84 L HA -0.041 4.299 4.340 0.001 0.000 0.210 84 L C 3.043 180.012 176.870 0.165 0.000 1.073 84 L CA 1.329 56.264 54.840 0.158 0.000 0.748 84 L CB -0.570 41.547 42.059 0.097 0.000 0.891 84 L HN 0.108 nan 8.230 nan 0.000 0.431 85 V N -1.284 118.734 119.914 0.174 0.000 2.295 85 V HA -0.346 3.775 4.120 0.001 0.000 0.246 85 V C 2.253 178.448 176.094 0.167 0.000 1.049 85 V CA 2.036 64.448 62.300 0.188 0.000 1.024 85 V CB -0.937 30.984 31.823 0.163 0.000 0.648 85 V HN 0.600 nan 8.190 nan 0.000 0.447 86 Y N 0.533 120.857 120.300 0.039 0.000 2.128 86 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 86 Y C 2.218 178.045 175.900 -0.122 0.000 1.154 86 Y CA 1.852 59.909 58.100 -0.071 0.000 1.149 86 Y CB -0.287 38.080 38.460 -0.155 0.000 0.976 86 Y HN 0.142 nan 8.280 nan 0.000 0.505 87 L N -1.461 119.692 121.223 -0.117 0.000 2.056 87 L HA -0.191 4.150 4.340 0.001 0.000 0.207 87 L C 2.333 179.205 176.870 0.003 0.000 1.078 87 L CA 1.264 56.023 54.840 -0.134 0.000 0.749 87 L CB -0.769 41.299 42.059 0.016 0.000 0.901 87 L HN 0.263 nan 8.230 nan 0.000 0.433 88 F N 1.183 121.088 119.950 -0.075 0.000 2.095 88 F HA -0.236 4.291 4.527 0.001 0.000 0.298 88 F C 2.468 178.242 175.800 -0.043 0.000 1.104 88 F CA 1.101 59.080 58.000 -0.036 0.000 1.232 88 F CB -0.574 38.419 39.000 -0.011 0.000 0.987 88 F HN 0.010 nan 8.300 nan 0.000 0.475 89 A N 0.704 123.423 122.820 -0.168 0.000 1.908 89 A HA -0.213 4.107 4.320 0.001 0.000 0.218 89 A C 2.379 179.808 177.584 -0.259 0.000 1.181 89 A CA 1.651 53.526 52.037 -0.270 0.000 0.627 89 A CB -0.617 18.266 19.000 -0.196 0.000 0.818 89 A HN 0.321 nan 8.150 nan 0.000 0.445 90 R N -1.071 119.241 120.500 -0.314 0.000 2.092 90 R HA -0.077 4.263 4.340 0.001 0.000 0.231 90 R C 2.073 178.472 176.300 0.166 0.000 1.119 90 R CA 1.300 57.303 56.100 -0.162 0.000 0.970 90 R CB -1.232 28.916 30.300 -0.253 0.000 0.864 90 R HN 0.553 nan 8.270 nan 0.000 0.440 91 L N 1.530 122.871 121.223 0.196 0.000 2.012 91 L HA -0.162 4.178 4.340 0.001 0.000 0.210 91 L C 2.247 179.206 176.870 0.149 0.000 1.073 91 L CA 1.802 56.828 54.840 0.309 0.000 0.748 91 L CB -0.373 41.810 42.059 0.205 0.000 0.891 91 L HN -0.004 nan 8.230 nan 0.000 0.431 92 R N -1.844 118.592 120.500 -0.106 0.000 2.075 92 R HA -0.213 4.127 4.340 0.001 0.000 0.232 92 R C 2.289 178.558 176.300 -0.052 0.000 1.126 92 R CA 1.716 57.722 56.100 -0.156 0.000 0.963 92 R CB -0.853 29.229 30.300 -0.363 0.000 0.858 92 R HN 0.501 nan 8.270 nan 0.000 0.435 93 Y N 0.812 121.020 120.300 -0.153 0.000 2.081 93 Y HA -0.320 4.231 4.550 0.001 0.000 0.280 93 Y C 2.069 177.926 175.900 -0.071 0.000 1.163 93 Y CA 1.751 59.761 58.100 -0.149 0.000 1.135 93 Y CB -0.514 37.834 38.460 -0.186 0.000 0.970 93 Y HN -0.006 nan 8.280 nan 0.000 0.498 94 F N 1.131 120.975 119.950 -0.177 0.000 2.075 94 F HA -0.228 4.300 4.527 0.001 0.000 0.297 94 F C 2.409 178.079 175.800 -0.218 0.000 1.113 94 F CA 2.214 60.007 58.000 -0.344 0.000 1.218 94 F CB -0.636 38.033 39.000 -0.551 0.000 0.984 94 F HN 0.140 nan 8.300 nan 0.000 0.472 95 Q N -0.002 119.872 119.800 0.124 0.000 2.061 95 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 95 Q C 2.509 178.451 176.000 -0.096 0.000 0.984 95 Q CA 1.540 57.376 55.803 0.054 0.000 0.846 95 Q CB -0.957 27.859 28.738 0.130 0.000 0.902 95 Q HN 0.616 nan 8.270 nan 0.000 0.421 96 G N 0.228 108.947 108.800 -0.136 0.000 2.480 96 G HA2 -0.312 3.648 3.960 0.001 0.000 0.216 96 G HA3 -0.312 3.648 3.960 0.001 0.000 0.216 96 G C 1.152 175.932 174.900 -0.199 0.000 1.200 96 G CA 0.876 45.874 45.100 -0.171 0.000 0.782 96 G HN 0.289 nan 8.290 nan 0.000 0.554 97 Y N 2.182 122.179 120.300 -0.504 0.000 2.151 97 Y HA -0.137 4.413 4.550 0.001 0.000 0.284 97 Y C 3.054 178.672 175.900 -0.470 0.000 1.166 97 Y CA 0.792 58.555 58.100 -0.561 0.000 1.163 97 Y CB -0.885 37.064 38.460 -0.852 0.000 0.974 97 Y HN 0.267 nan 8.280 nan 0.000 0.511 98 A N -0.104 122.492 122.820 -0.374 0.000 1.978 98 A HA -0.221 4.100 4.320 0.001 0.000 0.220 98 A C 2.408 179.875 177.584 -0.196 0.000 1.170 98 A CA 1.914 53.723 52.037 -0.381 0.000 0.636 98 A CB -0.491 18.275 19.000 -0.390 0.000 0.810 98 A HN 0.510 nan 8.150 nan 0.000 0.448 99 R N -0.665 119.754 120.500 -0.135 0.000 2.080 99 R HA 0.097 4.438 4.340 0.001 0.000 0.222 99 R C 0.170 176.424 176.300 -0.076 0.000 1.107 99 R CA 1.063 57.113 56.100 -0.082 0.000 0.980 99 R CB -0.008 30.256 30.300 -0.061 0.000 0.879 99 R HN 0.615 nan 8.270 nan 0.000 0.439 100 S N -2.350 113.304 115.700 -0.077 0.000 2.556 100 S HA 0.432 4.903 4.470 0.001 0.000 0.280 100 S C 0.219 174.780 174.600 -0.064 0.000 1.141 100 S CA -0.441 57.722 58.200 -0.060 0.000 0.883 100 S CB 1.544 64.705 63.200 -0.065 0.000 1.103 100 S HN 0.081 nan 8.310 nan 0.000 0.453 101 A N 1.865 124.666 122.820 -0.030 0.000 1.903 101 A HA -0.193 4.128 4.320 0.001 0.000 0.219 101 A C 2.065 179.491 177.584 -0.264 0.000 1.191 101 A CA 2.134 54.085 52.037 -0.142 0.000 0.638 101 A CB -0.990 17.976 19.000 -0.057 0.000 0.823 101 A HN 0.871 nan 8.150 nan 0.000 0.451 102 Q N -0.348 119.356 119.800 -0.160 0.000 2.167 102 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 102 Q C 1.906 177.797 176.000 -0.180 0.000 0.970 102 Q CA 1.232 56.944 55.803 -0.153 0.000 0.855 102 Q CB -0.220 28.464 28.738 -0.090 0.000 0.911 102 Q HN 0.732 nan 8.270 nan 0.000 0.438 103 L N 0.995 122.113 121.223 -0.174 0.000 2.465 103 L HA -0.068 4.272 4.340 0.001 0.000 0.224 103 L C 2.509 179.232 176.870 -0.245 0.000 1.145 103 L CA 0.668 55.407 54.840 -0.169 0.000 0.834 103 L CB -0.306 41.677 42.059 -0.126 0.000 0.944 103 L HN 0.198 nan 8.230 nan 0.000 0.451 104 R N 0.492 120.772 120.500 -0.367 0.000 2.189 104 R HA -0.092 4.249 4.340 0.001 0.000 0.218 104 R C 1.838 177.922 176.300 -0.359 0.000 1.074 104 R CA 0.878 56.679 56.100 -0.498 0.000 0.991 104 R CB -0.328 29.384 30.300 -0.980 0.000 0.883 104 R HN 0.332 nan 8.270 nan 0.000 0.457 105 L N 0.997 121.984 121.223 -0.393 0.000 2.027 105 L HA -0.029 4.311 4.340 0.001 0.000 0.206 105 L C 2.930 179.295 176.870 -0.842 0.000 1.074 105 L CA 1.365 55.843 54.840 -0.603 0.000 0.745 105 L CB -0.606 41.168 42.059 -0.476 0.000 0.898 105 L HN 0.313 nan 8.230 nan 0.000 0.433 106 A N 0.741 123.314 122.820 -0.412 0.000 1.865 106 A HA -0.122 4.199 4.320 0.001 0.000 0.217 106 A C 0.024 177.508 177.584 -0.166 0.000 1.191 106 A CA 1.904 53.823 52.037 -0.196 0.000 0.623 106 A CB -1.948 17.022 19.000 -0.050 0.000 0.826 106 A HN 0.306 nan 8.150 nan 0.000 0.444 107 P HA -0.114 nan 4.420 nan 0.000 0.219 107 P C 1.646 178.876 177.300 -0.117 0.000 1.150 107 P CA 0.917 63.946 63.100 -0.119 0.000 0.814 107 P CB -0.182 31.449 31.700 -0.114 0.000 0.787 108 L N -0.420 120.719 121.223 -0.139 0.000 2.013 108 L HA -0.199 4.142 4.340 0.001 0.000 0.212 108 L C 2.459 179.254 176.870 -0.125 0.000 1.073 108 L CA 2.054 56.773 54.840 -0.201 0.000 0.753 108 L CB -1.681 40.253 42.059 -0.207 0.000 0.890 108 L HN -0.141 nan 8.230 nan 0.000 0.432 109 Y N -0.226 120.055 120.300 -0.032 0.000 2.242 109 Y HA -0.041 4.509 4.550 0.001 0.000 0.291 109 Y C 2.591 178.495 175.900 0.005 0.000 1.137 109 Y CA 0.713 58.809 58.100 -0.008 0.000 1.181 109 Y CB -1.616 36.842 38.460 -0.004 0.000 0.989 109 Y HN 0.291 nan 8.280 nan 0.000 0.527 110 A N 0.020 122.914 122.820 0.123 0.000 1.902 110 A HA -0.206 4.115 4.320 0.001 0.000 0.217 110 A C 2.531 180.150 177.584 0.058 0.000 1.181 110 A CA 2.173 54.257 52.037 0.079 0.000 0.623 110 A CB -1.134 17.883 19.000 0.028 0.000 0.818 110 A HN 0.486 nan 8.150 nan 0.000 0.443 111 S N 0.124 115.806 115.700 -0.029 0.000 2.383 111 S HA 0.047 4.517 4.470 0.001 0.000 0.227 111 S C 2.085 176.763 174.600 0.131 0.000 1.026 111 S CA 1.394 59.553 58.200 -0.068 0.000 0.981 111 S CB -0.592 62.387 63.200 -0.368 0.000 0.818 111 S HN 0.886 nan 8.310 nan 0.000 0.472 112 A N 2.219 125.104 122.820 0.109 0.000 1.930 112 A HA 0.066 4.387 4.320 0.001 0.000 0.217 112 A C 2.411 180.197 177.584 0.338 0.000 1.175 112 A CA 1.083 53.253 52.037 0.223 0.000 0.627 112 A CB -0.566 18.599 19.000 0.274 0.000 0.815 112 A HN 0.588 nan 8.150 nan 0.000 0.443 113 R N -0.457 120.195 120.500 0.253 0.000 2.081 113 R HA -0.077 4.264 4.340 0.001 0.000 0.235 113 R C 2.486 178.917 176.300 0.218 0.000 1.131 113 R CA 1.224 57.463 56.100 0.232 0.000 0.960 113 R CB -0.463 29.928 30.300 0.152 0.000 0.856 113 R HN 0.503 nan 8.270 nan 0.000 0.436 114 A N 1.233 124.172 122.820 0.199 0.000 1.902 114 A HA -0.151 4.170 4.320 0.001 0.000 0.217 114 A C 2.083 179.769 177.584 0.169 0.000 1.181 114 A CA 1.017 53.173 52.037 0.197 0.000 0.623 114 A CB -0.433 18.711 19.000 0.240 0.000 0.818 114 A HN 0.211 nan 8.150 nan 0.000 0.443 115 L N -1.619 119.696 121.223 0.152 0.000 2.046 115 L HA -0.071 4.270 4.340 0.001 0.000 0.208 115 L C 2.131 178.921 176.870 -0.133 0.000 1.077 115 L CA 1.704 56.500 54.840 -0.074 0.000 0.747 115 L CB -0.746 41.199 42.059 -0.190 0.000 0.896 115 L HN 0.591 nan 8.230 nan 0.000 0.432 116 W N -1.367 119.967 121.300 0.057 0.000 2.402 116 W HA -0.154 4.507 4.660 0.001 0.000 0.286 116 W C 2.309 178.831 176.519 0.005 0.000 1.221 116 W CA 0.611 57.975 57.345 0.031 0.000 1.257 116 W CB -0.247 29.232 29.460 0.031 0.000 1.120 116 W HN 0.177 nan 8.180 nan 0.000 0.551 117 L N 0.115 121.456 121.223 0.196 0.000 2.056 117 L HA -0.128 4.213 4.340 0.001 0.000 0.207 117 L C 2.075 178.952 176.870 0.011 0.000 1.078 117 L CA 1.806 56.699 54.840 0.088 0.000 0.749 117 L CB -1.065 41.036 42.059 0.070 0.000 0.901 117 L HN 0.007 nan 8.230 nan 0.000 0.433 118 L N -1.796 119.431 121.223 0.007 0.000 2.042 118 L HA -0.236 4.105 4.340 0.001 0.000 0.210 118 L C 2.438 179.276 176.870 -0.054 0.000 1.076 118 L CA 1.129 55.946 54.840 -0.039 0.000 0.749 118 L CB -0.564 41.468 42.059 -0.045 0.000 0.893 118 L HN 0.110 nan 8.230 nan 0.000 0.432 119 V N -0.054 119.829 119.914 -0.051 0.000 2.332 119 V HA -0.325 3.796 4.120 0.001 0.000 0.248 119 V C 2.701 178.815 176.094 0.033 0.000 1.055 119 V CA 1.911 64.194 62.300 -0.029 0.000 1.038 119 V CB -0.859 30.925 31.823 -0.066 0.000 0.651 119 V HN 0.511 nan 8.190 nan 0.000 0.450 120 A N -0.385 122.470 122.820 0.058 0.000 1.930 120 A HA -0.105 4.216 4.320 0.001 0.000 0.217 120 A C 2.187 179.720 177.584 -0.085 0.000 1.175 120 A CA 1.575 53.626 52.037 0.024 0.000 0.627 120 A CB -0.446 18.570 19.000 0.028 0.000 0.815 120 A HN 0.514 nan 8.150 nan 0.000 0.443 121 L N -0.862 120.243 121.223 -0.196 0.000 2.056 121 L HA -0.167 4.174 4.340 0.001 0.000 0.207 121 L C 3.118 179.937 176.870 -0.085 0.000 1.078 121 L CA 1.045 55.630 54.840 -0.424 0.000 0.749 121 L CB -0.794 40.911 42.059 -0.589 0.000 0.901 121 L HN 0.428 nan 8.230 nan 0.000 0.433 122 A N 0.497 123.313 122.820 -0.008 0.000 1.883 122 A HA -0.227 4.094 4.320 0.001 0.000 0.217 122 A C 2.569 180.191 177.584 0.063 0.000 1.186 122 A CA 2.069 54.142 52.037 0.060 0.000 0.624 122 A CB -0.806 18.202 19.000 0.014 0.000 0.822 122 A HN 0.407 nan 8.150 nan 0.000 0.444 123 A N -0.454 122.392 122.820 0.042 0.000 1.902 123 A HA -0.053 4.268 4.320 0.001 0.000 0.217 123 A C 2.208 179.851 177.584 0.098 0.000 1.181 123 A CA 1.563 53.635 52.037 0.058 0.000 0.623 123 A CB -0.623 18.412 19.000 0.058 0.000 0.818 123 A HN 0.485 nan 8.150 nan 0.000 0.443 124 L N -0.833 120.455 121.223 0.109 0.000 2.046 124 L HA -0.117 4.223 4.340 0.001 0.000 0.208 124 L C 2.869 179.901 176.870 0.271 0.000 1.077 124 L CA 1.099 56.045 54.840 0.177 0.000 0.747 124 L CB -0.893 41.276 42.059 0.183 0.000 0.896 124 L HN 0.500 nan 8.230 nan 0.000 0.432 125 G N 0.154 109.165 108.800 0.351 0.000 2.440 125 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 125 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 125 G C 1.634 176.712 174.900 0.298 0.000 1.154 125 G CA 0.603 45.939 45.100 0.393 0.000 0.767 125 G HN 0.219 nan 8.290 nan 0.000 0.552 126 L N -0.423 120.890 121.223 0.150 0.000 2.056 126 L HA 0.046 4.386 4.340 0.001 0.000 0.207 126 L C 2.823 179.857 176.870 0.274 0.000 1.078 126 L CA 0.372 55.261 54.840 0.083 0.000 0.749 126 L CB -0.362 41.702 42.059 0.007 0.000 0.901 126 L HN 0.176 nan 8.230 nan 0.000 0.433 127 L N -0.303 121.050 121.223 0.218 0.000 2.042 127 L HA -0.234 4.106 4.340 0.001 0.000 0.210 127 L C 2.770 179.754 176.870 0.190 0.000 1.076 127 L CA 1.511 56.474 54.840 0.205 0.000 0.749 127 L CB -0.390 41.756 42.059 0.145 0.000 0.893 127 L HN 0.236 nan 8.230 nan 0.000 0.432 128 A N -1.270 121.659 122.820 0.181 0.000 1.933 128 A HA -0.328 3.993 4.320 0.001 0.000 0.218 128 A C 2.063 179.715 177.584 0.114 0.000 1.175 128 A CA 2.037 54.158 52.037 0.141 0.000 0.628 128 A CB -0.896 18.193 19.000 0.147 0.000 0.814 128 A HN 0.652 nan 8.150 nan 0.000 0.444 129 H N -2.160 116.940 119.070 0.050 0.000 2.326 129 H HA -0.044 4.513 4.556 0.001 0.000 0.301 129 H C 1.446 176.666 175.328 -0.181 0.000 1.081 129 H CA 2.221 58.215 56.048 -0.090 0.000 1.334 129 H CB -0.157 29.511 29.762 -0.157 0.000 1.385 129 H HN 0.444 nan 8.280 nan 0.000 0.504 130 F N -1.199 118.796 119.950 0.074 0.000 2.446 130 F HA 0.075 4.603 4.527 0.001 0.000 0.292 130 F C 2.011 177.805 175.800 -0.009 0.000 1.096 130 F CA 0.132 58.144 58.000 0.019 0.000 1.438 130 F CB -0.194 38.858 39.000 0.087 0.000 1.107 130 F HN 0.181 nan 8.300 nan 0.000 0.546 131 L N 1.196 122.533 121.223 0.189 0.000 2.056 131 L HA 0.024 4.365 4.340 0.001 0.000 0.207 131 L C -0.795 176.113 176.870 0.063 0.000 1.078 131 L CA 1.975 56.885 54.840 0.117 0.000 0.749 131 L CB -1.683 40.436 42.059 0.100 0.000 0.901 131 L HN -0.113 nan 8.230 nan 0.000 0.433 132 P HA -0.168 nan 4.420 nan 0.000 0.214 132 P C 1.621 178.924 177.300 0.006 0.000 1.163 132 P CA 2.125 65.231 63.100 0.010 0.000 0.883 132 P CB -0.212 31.480 31.700 -0.013 0.000 0.788 133 A N -0.159 122.655 122.820 -0.009 0.000 1.948 133 A HA -0.194 4.126 4.320 0.001 0.000 0.220 133 A C 2.321 179.924 177.584 0.032 0.000 1.177 133 A CA 2.380 54.418 52.037 0.002 0.000 0.636 133 A CB -1.665 17.327 19.000 -0.014 0.000 0.815 133 A HN 0.212 nan 8.150 nan 0.000 0.449 134 A N -0.433 122.421 122.820 0.057 0.000 1.898 134 A HA 0.016 4.337 4.320 0.001 0.000 0.216 134 A C 2.175 179.779 177.584 0.033 0.000 1.181 134 A CA 1.406 53.475 52.037 0.054 0.000 0.620 134 A CB -0.561 18.480 19.000 0.068 0.000 0.819 134 A HN 0.467 nan 8.150 nan 0.000 0.442 135 L N -1.063 120.179 121.223 0.031 0.000 2.046 135 L HA -0.180 4.161 4.340 0.001 0.000 0.208 135 L C 2.796 179.676 176.870 0.016 0.000 1.077 135 L CA 1.778 56.631 54.840 0.022 0.000 0.747 135 L CB -0.457 41.615 42.059 0.022 0.000 0.896 135 L HN 0.475 nan 8.230 nan 0.000 0.432 136 R N 0.382 120.890 120.500 0.014 0.000 2.083 136 R HA -0.196 4.144 4.340 0.001 0.000 0.237 136 R C 2.327 178.634 176.300 0.011 0.000 1.137 136 R CA 1.577 57.683 56.100 0.010 0.000 0.951 136 R CB -0.282 30.021 30.300 0.005 0.000 0.851 136 R HN 0.334 nan 8.270 nan 0.000 0.434 137 A N 0.507 123.335 122.820 0.014 0.000 1.933 137 A HA -0.101 4.219 4.320 0.001 0.000 0.218 137 A C 2.319 179.910 177.584 0.012 0.000 1.175 137 A CA 1.702 53.747 52.037 0.014 0.000 0.628 137 A CB -0.701 18.311 19.000 0.020 0.000 0.814 137 A HN 0.571 nan 8.150 nan 0.000 0.444 138 A N -0.278 122.549 122.820 0.012 0.000 1.872 138 A HA 0.051 4.372 4.320 0.001 0.000 0.214 138 A C 2.146 179.735 177.584 0.008 0.000 1.187 138 A CA 1.310 53.352 52.037 0.010 0.000 0.614 138 A CB -0.587 18.419 19.000 0.011 0.000 0.826 138 A HN 0.449 nan 8.150 nan 0.000 0.442 139 L N -0.408 120.820 121.223 0.008 0.000 2.012 139 L HA -0.223 4.118 4.340 0.001 0.000 0.210 139 L C 2.572 179.445 176.870 0.006 0.000 1.073 139 L CA 1.301 56.145 54.840 0.007 0.000 0.748 139 L CB -0.658 41.405 42.059 0.007 0.000 0.891 139 L HN 0.369 nan 8.230 nan 0.000 0.431 140 L N -0.468 120.759 121.223 0.006 0.000 2.079 140 L HA -0.179 4.161 4.340 0.001 0.000 0.210 140 L C 2.631 179.504 176.870 0.005 0.000 1.081 140 L CA 1.434 56.278 54.840 0.006 0.000 0.752 140 L CB -1.163 40.900 42.059 0.006 0.000 0.896 140 L HN 0.371 nan 8.230 nan 0.000 0.433 141 G N -0.550 108.254 108.800 0.006 0.000 2.422 141 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 141 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 141 G C 1.699 176.601 174.900 0.004 0.000 1.140 141 G CA 0.300 45.404 45.100 0.005 0.000 0.775 141 G HN 0.200 nan 8.290 nan 0.000 0.545 142 R N -0.214 120.288 120.500 0.004 0.000 2.285 142 R HA 0.229 4.569 4.340 0.001 0.000 0.213 142 R C 2.168 178.470 176.300 0.003 0.000 1.068 142 R CA 0.300 56.403 56.100 0.004 0.000 1.004 142 R CB -0.318 29.984 30.300 0.004 0.000 0.873 142 R HN 0.365 nan 8.270 nan 0.000 0.467 143 L N -0.546 120.679 121.223 0.003 0.000 2.270 143 L HA 0.058 4.398 4.340 0.001 0.000 0.210 143 L C 0.237 177.109 176.870 0.003 0.000 1.104 143 L CA 0.739 55.581 54.840 0.003 0.000 0.804 143 L CB 0.157 42.218 42.059 0.003 0.000 0.937 143 L HN 0.206 nan 8.230 nan 0.000 0.450 144 R N 0.090 120.592 120.500 0.003 0.000 3.878 144 R HA -0.167 4.174 4.340 0.001 0.000 0.330 144 R C 0.868 177.170 176.300 0.002 0.000 1.186 144 R CA 0.763 56.865 56.100 0.003 0.000 0.885 144 R CB -2.637 27.665 30.300 0.003 0.000 1.377 144 R HN 0.709 nan 8.270 nan 0.000 0.523 145 T N -3.513 111.042 114.554 0.002 0.000 3.640 145 T HA 0.043 4.393 4.350 0.001 0.000 0.457 145 T C 1.135 175.837 174.700 0.002 0.000 0.930 145 T CA 2.147 64.248 62.100 0.002 0.000 1.146 145 T CB -0.577 68.292 68.868 0.002 0.000 1.059 145 T HN 2.036 nan 8.240 nan 0.000 0.487 146 L N -3.643 117.581 121.223 0.002 0.000 0.584 146 L HA 0.449 4.790 4.340 0.001 0.000 0.356 146 L C 2.378 179.249 176.870 0.002 0.000 1.004 146 L CA 0.600 55.441 54.840 0.002 0.000 1.223 146 L CB -2.481 nan 42.059 nan 0.000 0.013 146 L HN 3.093 nan 8.230 nan 0.000 0.091 147 L N -2.438 118.786 121.223 0.001 0.000 4.089 147 L HA 0.504 4.845 4.340 0.001 0.000 0.408 147 L C 0.461 177.332 176.870 0.001 0.000 1.184 147 L CA 3.444 58.285 54.840 0.001 0.000 0.947 147 L CB -2.815 nan 42.059 nan 0.000 2.066 147 L HN 3.244 nan 8.230 nan 0.000 0.851 148 P HA 0.896 nan 4.420 nan 0.000 0.328 148 P C 1.170 178.470 177.300 0.001 0.000 0.771 148 P CA 2.628 65.729 63.100 0.001 0.000 0.562 148 P CB -0.269 nan 31.700 nan 0.000 1.289 149 W N -1.594 119.706 121.300 0.001 0.000 2.716 149 W HA 0.306 4.967 4.660 0.001 0.000 0.228 149 W C 0.549 177.068 176.519 0.001 0.000 0.748 149 W CA 1.886 59.232 57.345 0.001 0.000 1.187 149 W CB -1.814 27.646 29.460 0.001 0.000 1.160 149 W HN 2.345 nan 8.180 nan 0.000 0.493 150 A N 0.000 122.821 122.820 0.001 0.000 2.254 150 A HA 0.000 4.321 4.320 0.001 0.000 0.244 150 A CA 0.000 nan 52.037 nan 0.000 0.836 150 A CB 0.000 19.001 19.000 0.001 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486