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 1toq_1_E DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHSSFISG DATA SEQUENCE FTPVKISLDF PSEYITEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWMDYFSMY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.049 45.100 -0.084 0.000 0.502 2 K N 0.672 121.084 120.400 0.019 0.000 2.267 2 K HA 0.613 4.933 4.320 -0.000 0.000 0.282 2 K C 0.629 177.288 176.600 0.098 0.000 1.078 2 K CA -0.210 56.156 56.287 0.131 0.000 0.903 2 K CB 0.794 33.438 32.500 0.239 0.000 1.111 2 K HN 0.805 nan 8.250 nan 0.000 0.475 3 A N 4.149 127.018 122.820 0.081 0.000 2.466 3 A HA 0.345 4.664 4.320 -0.000 0.000 0.238 3 A C -0.394 177.271 177.584 0.134 0.000 1.074 3 A CA -0.022 52.035 52.037 0.033 0.000 0.774 3 A CB -0.167 18.861 19.000 0.046 0.000 1.015 3 A HN 0.726 nan 8.150 nan 0.000 0.498 4 F N -0.834 119.090 119.950 -0.042 0.000 2.645 4 F HA 0.749 5.276 4.527 -0.000 0.000 0.310 4 F C -1.160 174.648 175.800 0.013 0.000 1.102 4 F CA -1.332 56.632 58.000 -0.060 0.000 0.952 4 F CB 1.914 40.677 39.000 -0.395 0.000 1.326 4 F HN 0.384 nan 8.300 nan 0.000 0.456 5 D N 1.765 122.296 120.400 0.219 0.000 2.319 5 D HA 0.208 4.848 4.640 -0.000 0.000 0.237 5 D C -0.391 176.120 176.300 0.351 0.000 1.353 5 D CA -0.199 53.922 54.000 0.203 0.000 0.992 5 D CB 1.077 41.968 40.800 0.151 0.000 1.368 5 D HN 0.604 nan 8.370 nan 0.000 0.564 6 D N 1.965 122.659 120.400 0.490 0.000 2.178 6 D HA 0.160 4.800 4.640 -0.000 0.000 0.202 6 D C 1.356 177.750 176.300 0.157 0.000 0.974 6 D CA 1.596 55.876 54.000 0.467 0.000 0.841 6 D CB 0.068 41.270 40.800 0.671 0.000 0.953 6 D HN 0.755 nan 8.370 nan 0.000 0.478 7 G N -0.106 108.610 108.800 -0.140 0.000 2.660 7 G HA2 0.143 4.103 3.960 -0.000 0.000 0.247 7 G HA3 0.143 4.103 3.960 -0.000 0.000 0.247 7 G C -0.622 173.626 174.900 -1.086 0.000 1.328 7 G CA -0.354 44.383 45.100 -0.604 0.000 0.884 7 G HN 0.508 nan 8.290 nan 0.000 0.531 8 A N -0.677 121.484 122.820 -1.098 0.000 2.324 8 A HA 0.963 5.283 4.320 -0.000 0.000 0.330 8 A C -0.454 176.570 177.584 -0.933 0.000 1.165 8 A CA -0.208 51.317 52.037 -0.853 0.000 0.813 8 A CB 0.909 19.611 19.000 -0.496 0.000 1.197 8 A HN 1.234 nan 8.150 nan 0.000 0.484 9 F N -0.532 119.185 119.950 -0.387 0.000 2.979 9 F HA 0.507 5.034 4.527 -0.000 0.000 0.370 9 F C 1.785 177.514 175.800 -0.118 0.000 1.320 9 F CA 0.383 58.210 58.000 -0.288 0.000 1.095 9 F CB 1.235 40.021 39.000 -0.357 0.000 1.553 9 F HN 0.516 nan 8.300 nan 0.000 0.493 10 T N -2.106 112.551 114.554 0.172 0.000 3.054 10 T HA 0.637 4.987 4.350 -0.000 0.000 0.255 10 T C 0.263 175.073 174.700 0.184 0.000 1.035 10 T CA 0.260 62.439 62.100 0.132 0.000 0.941 10 T CB -0.123 68.814 68.868 0.115 0.000 1.026 10 T HN 0.991 nan 8.240 nan 0.000 0.533 11 G N 0.497 109.412 108.800 0.191 0.000 2.315 11 G HA2 0.477 4.437 3.960 -0.000 0.000 0.294 11 G HA3 0.477 4.437 3.960 -0.000 0.000 0.294 11 G C -2.251 172.711 174.900 0.103 0.000 1.300 11 G CA -1.062 44.156 45.100 0.198 0.000 0.843 11 G HN 0.305 nan 8.290 nan 0.000 0.527 12 I N 0.104 120.712 120.570 0.063 0.000 2.465 12 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 12 I C 1.018 177.039 176.117 -0.161 0.000 1.014 12 I CA -0.729 60.543 61.300 -0.046 0.000 1.093 12 I CB 2.507 40.541 38.000 0.057 0.000 1.267 12 I HN 0.616 nan 8.210 nan 0.000 0.431 13 R N 2.476 122.808 120.500 -0.280 0.000 2.142 13 R HA 0.278 4.618 4.340 -0.000 0.000 0.204 13 R C 0.137 176.322 176.300 -0.192 0.000 1.059 13 R CA 0.310 56.273 56.100 -0.229 0.000 1.055 13 R CB 0.673 30.808 30.300 -0.275 0.000 0.976 13 R HN 0.593 nan 8.270 nan 0.000 0.483 14 E N 0.391 120.425 120.200 -0.278 0.000 2.352 14 E HA 0.314 4.664 4.350 -0.000 0.000 0.280 14 E C -1.542 174.809 176.600 -0.416 0.000 0.930 14 E CA -0.488 55.729 56.400 -0.305 0.000 0.765 14 E CB 1.847 31.395 29.700 -0.253 0.000 1.219 14 E HN -0.030 nan 8.360 nan 0.000 0.434 15 I N 3.341 123.633 120.570 -0.464 0.000 2.389 15 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 15 I C -0.648 175.165 176.117 -0.507 0.000 0.999 15 I CA -0.887 60.058 61.300 -0.591 0.000 1.129 15 I CB 1.606 39.157 38.000 -0.749 0.000 1.288 15 I HN 0.299 nan 8.210 nan 0.000 0.444 16 N N 8.480 126.865 118.700 -0.525 0.000 2.417 16 N HA 0.581 5.321 4.740 -0.000 0.000 0.274 16 N C -1.111 174.163 175.510 -0.393 0.000 0.987 16 N CA -0.390 52.423 53.050 -0.397 0.000 0.912 16 N CB 2.463 40.750 38.487 -0.333 0.000 1.177 16 N HN 0.523 nan 8.380 nan 0.000 0.490 17 L N -1.043 120.019 121.223 -0.269 0.000 2.409 17 L HA 0.725 5.065 4.340 -0.000 0.000 0.255 17 L C -1.059 175.767 176.870 -0.073 0.000 1.027 17 L CA -0.563 54.189 54.840 -0.145 0.000 0.834 17 L CB 2.194 44.231 42.059 -0.036 0.000 1.426 17 L HN 0.191 nan 8.230 nan 0.000 0.411 18 S N 0.739 116.416 115.700 -0.038 0.000 2.513 18 S HA 0.855 5.325 4.470 -0.000 0.000 0.299 18 S C -1.406 173.282 174.600 0.147 0.000 1.087 18 S CA -0.415 57.772 58.200 -0.022 0.000 1.012 18 S CB 1.594 64.645 63.200 -0.248 0.000 1.044 18 S HN 0.737 nan 8.310 nan 0.000 0.485 19 Y N 0.043 120.458 120.300 0.192 0.000 2.625 19 Y HA 0.702 5.252 4.550 -0.000 0.000 0.338 19 Y C -1.291 174.872 175.900 0.438 0.000 1.123 19 Y CA -1.127 57.171 58.100 0.329 0.000 1.046 19 Y CB 1.202 39.797 38.460 0.225 0.000 1.299 19 Y HN 0.532 nan 8.280 nan 0.000 0.464 20 N N 1.830 120.806 118.700 0.460 0.000 2.399 20 N HA 0.199 4.939 4.740 -0.000 0.000 0.284 20 N C -0.316 175.354 175.510 0.267 0.000 1.025 20 N CA -0.547 52.613 53.050 0.183 0.000 0.885 20 N CB 2.252 40.778 38.487 0.065 0.000 1.339 20 N HN 0.854 nan 8.380 nan 0.000 0.487 21 K N 1.668 122.197 120.400 0.216 0.000 2.442 21 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 21 K C 0.678 177.337 176.600 0.099 0.000 1.044 21 K CA 1.428 57.842 56.287 0.212 0.000 0.941 21 K CB 0.298 32.907 32.500 0.183 0.000 0.759 21 K HN 0.625 nan 8.250 nan 0.000 0.472 22 E N -1.920 118.313 120.200 0.055 0.000 2.473 22 E HA 0.010 4.360 4.350 -0.000 0.000 0.204 22 E C 1.067 177.645 176.600 -0.038 0.000 0.994 22 E CA 0.825 57.230 56.400 0.007 0.000 0.945 22 E CB 0.784 30.483 29.700 -0.001 0.000 0.990 22 E HN 0.355 nan 8.360 nan 0.000 0.493 23 T N -1.372 113.160 114.554 -0.038 0.000 3.479 23 T HA 0.677 5.027 4.350 -0.000 0.000 0.197 23 T C 0.701 175.270 174.700 -0.218 0.000 0.912 23 T CA 0.213 62.178 62.100 -0.226 0.000 1.281 23 T CB 0.283 68.962 68.868 -0.315 0.000 1.588 23 T HN 0.103 nan 8.240 nan 0.000 0.389 24 A N -0.173 122.596 122.820 -0.085 0.000 2.588 24 A HA 0.635 4.955 4.320 -0.000 0.000 0.309 24 A C -1.485 176.312 177.584 0.356 0.000 1.173 24 A CA -0.898 51.177 52.037 0.063 0.000 0.631 24 A CB 0.111 19.026 19.000 -0.141 0.000 1.364 24 A HN 0.472 nan 8.150 nan 0.000 0.526 25 I N 1.268 122.011 120.570 0.288 0.000 2.575 25 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 25 I C 1.211 177.411 176.117 0.138 0.000 1.085 25 I CA 1.057 62.497 61.300 0.232 0.000 1.403 25 I CB 0.388 38.457 38.000 0.114 0.000 1.409 25 I HN 0.888 nan 8.210 nan 0.000 0.557 26 G N 5.686 114.313 108.800 -0.289 0.000 2.583 26 G HA2 0.103 4.063 3.960 -0.000 0.000 0.214 26 G HA3 0.103 4.063 3.960 -0.000 0.000 0.214 26 G C -0.035 174.564 174.900 -0.500 0.000 2.072 26 G CA -0.161 44.394 45.100 -0.908 0.000 0.745 26 G HN 0.573 nan 8.290 nan 0.000 0.762 27 D N 0.070 120.172 120.400 -0.497 0.000 2.339 27 D HA 0.418 5.057 4.640 -0.000 0.000 0.245 27 D C -1.480 174.782 176.300 -0.064 0.000 1.115 27 D CA 0.482 54.339 54.000 -0.238 0.000 0.917 27 D CB 2.191 42.858 40.800 -0.221 0.000 1.192 27 D HN 0.015 nan 8.370 nan 0.000 0.428 28 F N 1.017 120.820 119.950 -0.244 0.000 2.630 28 F HA 0.182 4.709 4.527 -0.000 0.000 0.325 28 F C -1.134 174.525 175.800 -0.235 0.000 1.184 28 F CA -0.465 57.390 58.000 -0.241 0.000 1.011 28 F CB 1.624 40.475 39.000 -0.248 0.000 1.268 28 F HN 0.120 nan 8.300 nan 0.000 0.480 29 Q N 5.298 124.660 119.800 -0.730 0.000 2.309 29 Q HA 0.667 5.007 4.340 -0.000 0.000 0.273 29 Q C -2.216 173.338 176.000 -0.744 0.000 1.040 29 Q CA -0.692 54.761 55.803 -0.583 0.000 0.834 29 Q CB 2.954 31.445 28.738 -0.412 0.000 1.345 29 Q HN 0.546 nan 8.270 nan 0.000 0.414 30 V N 2.645 122.200 119.914 -0.598 0.000 2.604 30 V HA 0.484 4.604 4.120 -0.000 0.000 0.305 30 V C -0.404 175.301 176.094 -0.647 0.000 1.043 30 V CA -0.777 61.098 62.300 -0.707 0.000 0.888 30 V CB 2.021 33.347 31.823 -0.827 0.000 0.995 30 V HN 0.598 nan 8.190 nan 0.000 0.429 31 V N 5.039 124.600 119.914 -0.588 0.000 2.333 31 V HA 0.406 4.526 4.120 -0.000 0.000 0.274 31 V C -0.609 175.182 176.094 -0.506 0.000 1.028 31 V CA -0.463 61.577 62.300 -0.433 0.000 0.851 31 V CB 0.712 32.353 31.823 -0.304 0.000 1.000 31 V HN 0.708 nan 8.190 nan 0.000 0.456 32 Y N 2.228 122.347 120.300 -0.301 0.000 2.392 32 Y HA 0.397 4.947 4.550 -0.000 0.000 0.323 32 Y C 0.518 176.247 175.900 -0.286 0.000 1.291 32 Y CA -0.641 57.242 58.100 -0.361 0.000 1.345 32 Y CB 0.775 38.735 38.460 -0.833 0.000 1.320 32 Y HN 0.627 nan 8.280 nan 0.000 0.518 33 D N 0.855 121.191 120.400 -0.108 0.000 2.177 33 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 33 D C -1.623 174.704 176.300 0.045 0.000 1.063 33 D CA -0.371 53.495 54.000 -0.223 0.000 0.867 33 D CB 0.865 41.299 40.800 -0.610 0.000 1.168 33 D HN 0.333 nan 8.370 nan 0.000 0.445 34 L N 3.895 125.167 121.223 0.082 0.000 2.454 34 L HA 0.429 4.769 4.340 -0.000 0.000 0.258 34 L C -0.789 176.139 176.870 0.096 0.000 1.025 34 L CA -0.329 54.591 54.840 0.132 0.000 0.901 34 L CB -0.193 41.960 42.059 0.157 0.000 1.210 34 L HN 0.674 nan 8.230 nan 0.000 0.457 35 N N 3.658 122.414 118.700 0.093 0.000 2.738 35 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 35 N C 0.989 176.565 175.510 0.110 0.000 1.047 35 N CA 0.937 54.042 53.050 0.091 0.000 0.707 35 N CB -1.098 37.423 38.487 0.058 0.000 0.937 35 N HN 1.154 nan 8.380 nan 0.000 0.545 36 G N -2.381 106.511 108.800 0.154 0.000 2.225 36 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 36 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 36 G C 0.110 175.085 174.900 0.125 0.000 0.988 36 G CA 0.392 45.599 45.100 0.178 0.000 0.625 36 G HN 0.532 nan 8.290 nan 0.000 0.527 37 S N 2.373 118.126 115.700 0.088 0.000 2.501 37 S HA 0.712 5.182 4.470 -0.000 0.000 0.301 37 S C -2.414 172.215 174.600 0.048 0.000 1.096 37 S CA -1.022 57.219 58.200 0.068 0.000 1.063 37 S CB 2.698 65.944 63.200 0.078 0.000 1.042 37 S HN 0.250 nan 8.310 nan 0.000 0.494 38 P HA 0.178 nan 4.420 nan 0.000 0.271 38 P C -1.436 175.897 177.300 0.055 0.000 1.218 38 P CA -0.129 62.958 63.100 -0.023 0.000 0.780 38 P CB 0.230 31.892 31.700 -0.064 0.000 0.901 39 Y N 1.886 122.125 120.300 -0.102 0.000 2.315 39 Y HA 0.299 4.849 4.550 -0.000 0.000 0.324 39 Y C -0.954 174.869 175.900 -0.129 0.000 1.062 39 Y CA -0.967 57.087 58.100 -0.077 0.000 1.159 39 Y CB 1.301 39.742 38.460 -0.033 0.000 1.145 39 Y HN 0.024 nan 8.280 nan 0.000 0.442 40 V N 6.937 126.568 119.914 -0.472 0.000 2.397 40 V HA 0.307 4.427 4.120 -0.000 0.000 0.262 40 V C 1.035 176.963 176.094 -0.278 0.000 1.047 40 V CA 0.378 62.479 62.300 -0.332 0.000 1.003 40 V CB 0.113 31.755 31.823 -0.302 0.000 1.037 40 V HN 0.958 nan 8.190 nan 0.000 0.480 41 G N 3.981 112.732 108.800 -0.082 0.000 2.634 41 G HA2 0.299 4.258 3.960 -0.000 0.000 0.255 41 G HA3 0.299 4.258 3.960 -0.000 0.000 0.255 41 G C -0.049 174.812 174.900 -0.066 0.000 1.205 41 G CA -0.406 44.760 45.100 0.109 0.000 0.884 41 G HN 0.802 nan 8.290 nan 0.000 0.549 42 Q N 0.179 119.955 119.800 -0.039 0.000 2.364 42 Q HA 0.021 4.361 4.340 -0.000 0.000 0.267 42 Q C -0.031 175.593 176.000 -0.628 0.000 0.999 42 Q CA -0.615 55.040 55.803 -0.247 0.000 0.886 42 Q CB 0.504 29.175 28.738 -0.112 0.000 1.243 42 Q HN 0.476 nan 8.270 nan 0.000 0.415 43 N N 2.518 120.928 118.700 -0.485 0.000 2.475 43 N HA -0.001 4.739 4.740 -0.000 0.000 0.267 43 N C -1.339 173.805 175.510 -0.610 0.000 1.169 43 N CA 0.187 52.948 53.050 -0.481 0.000 0.947 43 N CB 0.420 38.741 38.487 -0.275 0.000 1.061 43 N HN 0.530 nan 8.380 nan 0.000 0.466 44 H N 1.321 120.258 119.070 -0.222 0.000 2.690 44 H HA 0.219 4.775 4.556 -0.000 0.000 0.280 44 H C 0.008 175.222 175.328 -0.190 0.000 1.138 44 H CA -0.497 55.400 56.048 -0.252 0.000 1.241 44 H CB 0.201 29.617 29.762 -0.576 0.000 1.394 44 H HN 0.476 nan 8.280 nan 0.000 0.489 45 S N 1.910 117.574 115.700 -0.059 0.000 2.654 45 S HA 0.309 4.779 4.470 -0.000 0.000 0.283 45 S C 0.639 175.191 174.600 -0.081 0.000 1.180 45 S CA -0.910 57.242 58.200 -0.081 0.000 1.021 45 S CB 2.257 65.429 63.200 -0.048 0.000 1.018 45 S HN 0.480 nan 8.310 nan 0.000 0.532 46 S N 0.096 115.707 115.700 -0.147 0.000 2.592 46 S HA 0.328 4.797 4.470 -0.000 0.000 0.271 46 S C 0.479 175.089 174.600 0.016 0.000 1.326 46 S CA -0.638 57.455 58.200 -0.178 0.000 1.024 46 S CB -0.317 62.732 63.200 -0.251 0.000 0.921 46 S HN 0.542 nan 8.310 nan 0.000 0.527 47 F N 2.393 122.282 119.950 -0.102 0.000 2.407 47 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 47 F C 1.144 176.816 175.800 -0.214 0.000 1.097 47 F CA 0.040 57.974 58.000 -0.110 0.000 1.422 47 F CB -1.048 37.934 39.000 -0.028 0.000 1.067 47 F HN 0.551 nan 8.300 nan 0.000 0.539 48 I N -4.183 116.313 120.570 -0.122 0.000 3.861 48 I HA 0.671 4.841 4.170 -0.000 0.000 0.262 48 I C 0.243 176.360 176.117 -0.000 0.000 1.269 48 I CA -0.693 60.481 61.300 -0.209 0.000 1.140 48 I CB 1.390 39.067 38.000 -0.538 0.000 1.424 48 I HN -0.323 nan 8.210 nan 0.000 0.527 49 S N -1.570 114.086 115.700 -0.074 0.000 2.903 49 S HA 0.706 5.176 4.470 -0.000 0.000 0.314 49 S C -0.154 174.308 174.600 -0.230 0.000 1.177 49 S CA -0.003 58.192 58.200 -0.008 0.000 0.859 49 S CB 1.276 64.462 63.200 -0.024 0.000 1.265 49 S HN 1.544 nan 8.310 nan 0.000 0.584 50 G N 0.635 109.353 108.800 -0.137 0.000 2.248 50 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 50 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 50 G C -0.562 174.150 174.900 -0.313 0.000 1.085 50 G CA -0.152 44.820 45.100 -0.212 0.000 0.845 50 G HN 0.295 nan 8.290 nan 0.000 0.494 51 F N -0.313 119.591 119.950 -0.077 0.000 2.556 51 F HA 0.687 5.214 4.527 -0.000 0.000 0.327 51 F C 0.873 176.549 175.800 -0.206 0.000 1.059 51 F CA -0.742 57.186 58.000 -0.119 0.000 0.953 51 F CB 2.003 40.962 39.000 -0.067 0.000 1.227 51 F HN -0.016 nan 8.300 nan 0.000 0.478 52 T N 4.224 118.654 114.554 -0.207 0.000 2.767 52 T HA 0.326 4.676 4.350 -0.000 0.000 0.288 52 T C -2.603 171.963 174.700 -0.223 0.000 0.963 52 T CA -1.321 60.587 62.100 -0.319 0.000 1.019 52 T CB 0.981 69.515 68.868 -0.556 0.000 0.923 52 T HN 0.174 nan 8.240 nan 0.000 0.468 53 P HA 0.467 nan 4.420 nan 0.000 0.282 53 P C -1.172 176.111 177.300 -0.029 0.000 1.249 53 P CA -0.480 62.588 63.100 -0.054 0.000 0.806 53 P CB 0.985 32.650 31.700 -0.058 0.000 0.984 54 V N 1.795 121.662 119.914 -0.079 0.000 2.841 54 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 54 V C -0.154 175.825 176.094 -0.192 0.000 1.090 54 V CA -0.813 61.402 62.300 -0.141 0.000 0.930 54 V CB 2.141 33.726 31.823 -0.396 0.000 1.014 54 V HN 0.524 nan 8.190 nan 0.000 0.425 55 K N 3.706 124.017 120.400 -0.149 0.000 2.483 55 K HA 0.674 4.994 4.320 -0.000 0.000 0.256 55 K C -1.399 175.102 176.600 -0.164 0.000 0.961 55 K CA -0.503 55.683 56.287 -0.168 0.000 0.873 55 K CB 1.272 33.700 32.500 -0.121 0.000 1.107 55 K HN 0.729 nan 8.250 nan 0.000 0.432 56 I N 3.471 123.878 120.570 -0.272 0.000 2.347 56 I HA 0.116 4.286 4.170 -0.000 0.000 0.283 56 I C -0.202 175.702 176.117 -0.354 0.000 1.058 56 I CA -0.559 60.516 61.300 -0.377 0.000 1.202 56 I CB 1.550 39.209 38.000 -0.569 0.000 1.386 56 I HN 0.514 nan 8.210 nan 0.000 0.475 57 S N 6.688 122.258 115.700 -0.218 0.000 2.410 57 S HA 0.473 4.942 4.470 -0.000 0.000 0.304 57 S C -0.352 174.192 174.600 -0.093 0.000 1.095 57 S CA -0.578 57.538 58.200 -0.139 0.000 1.089 57 S CB 0.228 63.389 63.200 -0.065 0.000 0.968 57 S HN 0.283 nan 8.310 nan 0.000 0.480 58 L N 4.183 125.355 121.223 -0.086 0.000 2.334 58 L HA 0.406 4.746 4.340 -0.000 0.000 0.277 58 L C 0.406 177.329 176.870 0.088 0.000 1.075 58 L CA -0.204 54.638 54.840 0.004 0.000 0.804 58 L CB 1.225 43.289 42.059 0.008 0.000 1.174 58 L HN 0.597 nan 8.230 nan 0.000 0.438 59 D N 2.642 123.109 120.400 0.111 0.000 2.558 59 D HA 0.030 4.670 4.640 -0.000 0.000 0.221 59 D C -0.539 175.851 176.300 0.149 0.000 1.143 59 D CA -0.183 53.884 54.000 0.112 0.000 1.010 59 D CB -0.522 40.325 40.800 0.078 0.000 1.068 59 D HN 0.191 nan 8.370 nan 0.000 0.511 60 F N 3.651 123.629 119.950 0.047 0.000 2.412 60 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 60 F C -1.337 174.502 175.800 0.064 0.000 1.102 60 F CA -1.713 56.328 58.000 0.069 0.000 1.196 60 F CB 1.209 40.240 39.000 0.052 0.000 1.144 60 F HN 0.206 nan 8.300 nan 0.000 0.541 61 P HA 0.160 nan 4.420 nan 0.000 0.272 61 P C 0.683 177.865 177.300 -0.197 0.000 1.408 61 P CA 0.219 62.763 63.100 -0.927 0.000 0.996 61 P CB 0.683 31.654 31.700 -1.217 0.000 1.481 62 S N 0.120 115.780 115.700 -0.066 0.000 2.383 62 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 62 S C 0.925 175.589 174.600 0.107 0.000 1.026 62 S CA 0.796 59.023 58.200 0.045 0.000 0.981 62 S CB -0.137 63.074 63.200 0.019 0.000 0.818 62 S HN 0.394 nan 8.310 nan 0.000 0.472 63 E N -0.092 120.166 120.200 0.096 0.000 2.191 63 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 63 E C -1.435 175.257 176.600 0.154 0.000 0.972 63 E CA -0.746 55.667 56.400 0.021 0.000 0.804 63 E CB 0.910 30.645 29.700 0.059 0.000 1.110 63 E HN 0.377 nan 8.360 nan 0.000 0.394 64 Y N 0.896 121.276 120.300 0.134 0.000 2.609 64 Y HA 0.448 4.998 4.550 -0.000 0.000 0.336 64 Y C -0.840 175.163 175.900 0.172 0.000 1.129 64 Y CA -1.299 56.897 58.100 0.161 0.000 1.040 64 Y CB 0.316 38.868 38.460 0.154 0.000 1.310 64 Y HN 0.310 nan 8.280 nan 0.000 0.460 65 I N 2.218 122.991 120.570 0.338 0.000 2.648 65 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 65 I C 0.876 177.196 176.117 0.337 0.000 1.153 65 I CA 0.890 62.380 61.300 0.316 0.000 1.426 65 I CB 1.249 39.477 38.000 0.381 0.000 1.381 65 I HN 0.982 nan 8.210 nan 0.000 0.571 66 T N 0.677 115.380 114.554 0.248 0.000 2.975 66 T HA 0.278 4.628 4.350 -0.000 0.000 0.261 66 T C 0.197 175.008 174.700 0.184 0.000 0.984 66 T CA -0.322 61.911 62.100 0.221 0.000 0.911 66 T CB 0.319 69.279 68.868 0.153 0.000 1.127 66 T HN 0.650 nan 8.240 nan 0.000 0.514 67 E N 0.315 120.634 120.200 0.198 0.000 2.354 67 E HA 0.551 4.901 4.350 -0.000 0.000 0.283 67 E C -2.159 174.554 176.600 0.189 0.000 0.938 67 E CA -0.742 55.755 56.400 0.162 0.000 0.777 67 E CB 2.672 32.429 29.700 0.096 0.000 1.222 67 E HN 0.069 nan 8.360 nan 0.000 0.423 68 V N 2.931 122.946 119.914 0.170 0.000 2.588 68 V HA 0.660 4.780 4.120 -0.000 0.000 0.304 68 V C -0.488 175.609 176.094 0.005 0.000 1.042 68 V CA -0.365 62.010 62.300 0.125 0.000 0.877 68 V CB 1.534 33.567 31.823 0.350 0.000 0.996 68 V HN 0.762 nan 8.190 nan 0.000 0.425 69 S N 2.713 118.278 115.700 -0.225 0.000 2.625 69 S HA 1.032 5.502 4.470 -0.000 0.000 0.271 69 S C -0.374 173.760 174.600 -0.776 0.000 1.161 69 S CA -0.078 57.797 58.200 -0.542 0.000 0.820 69 S CB 2.305 65.277 63.200 -0.380 0.000 1.137 69 S HN 1.642 nan 8.310 nan 0.000 0.470 70 G N -0.397 107.655 108.800 -1.246 0.000 2.335 70 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 70 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 70 G C -2.600 171.887 174.900 -0.689 0.000 1.261 70 G CA -0.661 44.024 45.100 -0.691 0.000 0.871 70 G HN 0.693 nan 8.290 nan 0.000 0.491 71 Y N 0.137 120.394 120.300 -0.071 0.000 2.462 71 Y HA 0.661 5.211 4.550 -0.000 0.000 0.346 71 Y C 0.569 176.610 175.900 0.234 0.000 0.976 71 Y CA -0.272 57.881 58.100 0.088 0.000 1.044 71 Y CB 2.682 41.158 38.460 0.027 0.000 1.230 71 Y HN 0.704 nan 8.280 nan 0.000 0.455 72 T N -0.468 114.321 114.554 0.391 0.000 2.855 72 T HA 0.929 5.279 4.350 -0.000 0.000 0.281 72 T C -0.081 174.748 174.700 0.214 0.000 1.007 72 T CA -0.625 61.648 62.100 0.289 0.000 1.009 72 T CB 1.665 70.669 68.868 0.227 0.000 0.983 72 T HN 0.982 nan 8.240 nan 0.000 0.455 73 G N 1.307 110.200 108.800 0.155 0.000 2.623 73 G HA2 0.399 4.359 3.960 -0.000 0.000 0.290 73 G HA3 0.399 4.359 3.960 -0.000 0.000 0.290 73 G C -1.488 173.453 174.900 0.069 0.000 1.437 73 G CA -0.985 44.175 45.100 0.100 0.000 0.798 73 G HN 0.788 nan 8.290 nan 0.000 0.488 74 N N 0.039 118.765 118.700 0.044 0.000 2.411 74 N HA 0.364 5.103 4.740 -0.000 0.000 0.259 74 N C -0.870 174.633 175.510 -0.012 0.000 1.103 74 N CA 0.113 53.183 53.050 0.034 0.000 0.954 74 N CB 1.407 39.907 38.487 0.021 0.000 1.085 74 N HN 0.159 nan 8.380 nan 0.000 0.485 75 V N 2.547 122.452 119.914 -0.015 0.000 2.409 75 V HA 0.155 4.275 4.120 -0.000 0.000 0.290 75 V C 0.332 176.452 176.094 0.044 0.000 1.017 75 V CA -0.644 61.570 62.300 -0.143 0.000 0.841 75 V CB 1.229 32.730 31.823 -0.538 0.000 1.003 75 V HN 0.836 nan 8.190 nan 0.000 0.426 76 S N 3.735 119.478 115.700 0.072 0.000 3.641 76 S HA -0.202 4.268 4.470 -0.000 0.000 0.346 76 S C 1.413 176.051 174.600 0.064 0.000 1.074 76 S CA 1.501 59.803 58.200 0.171 0.000 1.026 76 S CB -1.343 62.105 63.200 0.414 0.000 0.908 76 S HN 2.214 nan 8.310 nan 0.000 0.479 77 G N -1.393 107.375 108.800 -0.052 0.000 2.217 77 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 77 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 77 G C -0.210 174.491 174.900 -0.332 0.000 0.990 77 G CA 0.248 45.205 45.100 -0.238 0.000 0.627 77 G HN 0.711 nan 8.290 nan 0.000 0.522 78 Y N 0.085 120.446 120.300 0.101 0.000 2.387 78 Y HA 0.589 5.139 4.550 -0.000 0.000 0.336 78 Y C 0.688 176.651 175.900 0.104 0.000 1.067 78 Y CA -1.011 57.161 58.100 0.121 0.000 1.114 78 Y CB 2.003 40.584 38.460 0.201 0.000 1.208 78 Y HN 0.043 nan 8.280 nan 0.000 0.458 79 V N 5.332 125.395 119.914 0.248 0.000 2.427 79 V HA 0.374 4.494 4.120 -0.000 0.000 0.268 79 V C 0.071 176.300 176.094 0.226 0.000 1.046 79 V CA -0.364 62.047 62.300 0.185 0.000 0.970 79 V CB 0.108 32.013 31.823 0.137 0.000 1.001 79 V HN 0.642 nan 8.190 nan 0.000 0.476 80 V N 3.454 123.488 119.914 0.199 0.000 3.158 80 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 80 V C -0.325 175.885 176.094 0.192 0.000 1.181 80 V CA -0.995 61.433 62.300 0.212 0.000 1.054 80 V CB 2.141 34.106 31.823 0.235 0.000 1.085 80 V HN 0.305 nan 8.190 nan 0.000 0.446 81 V N 2.229 122.264 119.914 0.202 0.000 2.372 81 V HA 0.358 4.478 4.120 -0.000 0.000 0.261 81 V C 1.412 177.612 176.094 0.177 0.000 1.055 81 V CA -0.030 62.401 62.300 0.217 0.000 0.930 81 V CB 0.073 32.014 31.823 0.198 0.000 1.031 81 V HN 0.869 nan 8.190 nan 0.000 0.479 82 R N 2.146 122.753 120.500 0.178 0.000 2.200 82 R HA 0.145 4.484 4.340 -0.000 0.000 0.208 82 R C 0.735 177.111 176.300 0.128 0.000 1.033 82 R CA 0.446 56.617 56.100 0.117 0.000 1.000 82 R CB 0.380 30.728 30.300 0.080 0.000 0.906 82 R HN 0.580 nan 8.270 nan 0.000 0.462 83 S N -0.295 115.503 115.700 0.163 0.000 2.537 83 S HA 0.530 4.999 4.470 -0.000 0.000 0.270 83 S C -2.051 172.590 174.600 0.068 0.000 1.142 83 S CA -0.755 57.517 58.200 0.120 0.000 0.870 83 S CB 1.291 64.588 63.200 0.160 0.000 1.112 83 S HN -0.055 nan 8.310 nan 0.000 0.466 84 L N 2.264 123.494 121.223 0.011 0.000 2.409 84 L HA 0.786 5.126 4.340 -0.000 0.000 0.262 84 L C -0.567 176.218 176.870 -0.142 0.000 0.992 84 L CA -0.034 54.733 54.840 -0.122 0.000 0.817 84 L CB 2.162 44.133 42.059 -0.146 0.000 1.350 84 L HN 0.812 nan 8.230 nan 0.000 0.411 85 T N 2.435 116.793 114.554 -0.327 0.000 2.971 85 T HA 0.617 4.967 4.350 -0.000 0.000 0.304 85 T C -1.207 173.311 174.700 -0.302 0.000 1.038 85 T CA -0.203 61.774 62.100 -0.205 0.000 1.007 85 T CB 0.889 69.663 68.868 -0.157 0.000 1.055 85 T HN 0.125 nan 8.240 nan 0.000 0.451 86 F N 2.384 122.456 119.950 0.205 0.000 2.403 86 F HA 0.515 5.042 4.527 -0.000 0.000 0.355 86 F C 0.394 176.357 175.800 0.271 0.000 1.119 86 F CA -0.962 57.186 58.000 0.246 0.000 1.007 86 F CB 1.548 40.697 39.000 0.249 0.000 1.194 86 F HN 0.225 nan 8.300 nan 0.000 0.443 87 K N 2.857 123.452 120.400 0.325 0.000 2.213 87 K HA 0.500 4.819 4.320 -0.000 0.000 0.270 87 K C 0.075 176.819 176.600 0.241 0.000 1.002 87 K CA -0.371 56.057 56.287 0.235 0.000 0.868 87 K CB 1.046 33.616 32.500 0.116 0.000 1.093 87 K HN 0.753 nan 8.250 nan 0.000 0.454 88 T N -0.116 114.573 114.554 0.224 0.000 2.889 88 T HA 0.176 4.526 4.350 -0.000 0.000 0.278 88 T C 1.055 175.744 174.700 -0.019 0.000 0.995 88 T CA -0.659 61.512 62.100 0.119 0.000 0.966 88 T CB 0.722 69.689 68.868 0.165 0.000 1.237 88 T HN 0.670 nan 8.240 nan 0.000 0.591 89 N N -0.262 118.321 118.700 -0.194 0.000 2.461 89 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 89 N C 0.980 176.428 175.510 -0.105 0.000 1.134 89 N CA 0.306 53.241 53.050 -0.192 0.000 0.878 89 N CB -0.090 38.172 38.487 -0.375 0.000 0.972 89 N HN 0.645 nan 8.380 nan 0.000 0.456 90 K N -0.877 119.485 120.400 -0.063 0.000 2.387 90 K HA 0.239 4.558 4.320 -0.000 0.000 0.197 90 K C 0.449 177.022 176.600 -0.044 0.000 1.127 90 K CA 0.237 56.503 56.287 -0.034 0.000 0.950 90 K CB 0.937 33.435 32.500 -0.004 0.000 1.017 90 K HN -0.025 nan 8.250 nan 0.000 0.519 91 K N 0.161 120.531 120.400 -0.051 0.000 2.533 91 K HA 0.280 4.600 4.320 -0.000 0.000 0.284 91 K C -1.501 174.984 176.600 -0.192 0.000 1.025 91 K CA -0.424 55.756 56.287 -0.178 0.000 0.900 91 K CB 2.469 34.759 32.500 -0.349 0.000 1.519 91 K HN -0.212 nan 8.250 nan 0.000 0.432 92 T N 1.599 115.974 114.554 -0.298 0.000 2.792 92 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 92 T C -1.417 173.110 174.700 -0.290 0.000 0.990 92 T CA -0.374 61.626 62.100 -0.166 0.000 0.960 92 T CB 0.245 69.056 68.868 -0.096 0.000 0.939 92 T HN 0.280 nan 8.240 nan 0.000 0.439 93 Y N 1.663 122.018 120.300 0.092 0.000 2.328 93 Y HA 0.631 5.181 4.550 -0.000 0.000 0.336 93 Y C 0.957 176.818 175.900 -0.066 0.000 0.960 93 Y CA -0.316 57.861 58.100 0.127 0.000 1.134 93 Y CB 1.793 40.460 38.460 0.345 0.000 1.166 93 Y HN 1.077 nan 8.280 nan 0.000 0.464 94 G N 3.300 111.801 108.800 -0.498 0.000 2.466 94 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.316 94 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.316 94 G C -3.071 171.537 174.900 -0.486 0.000 1.270 94 G CA -1.431 43.049 45.100 -1.033 0.000 0.982 94 G HN 0.479 nan 8.290 nan 0.000 0.506 95 P HA 0.469 nan 4.420 nan 0.000 0.271 95 P C -1.254 175.717 177.300 -0.547 0.000 1.216 95 P CA 0.179 63.061 63.100 -0.364 0.000 0.776 95 P CB 0.300 31.898 31.700 -0.169 0.000 0.881 96 Y N 0.910 121.088 120.300 -0.203 0.000 2.360 96 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 96 Y C 1.408 177.064 175.900 -0.407 0.000 1.039 96 Y CA 0.630 58.423 58.100 -0.510 0.000 1.109 96 Y CB 1.482 39.681 38.460 -0.435 0.000 1.201 96 Y HN 0.911 nan 8.280 nan 0.000 0.458 97 G N 0.399 108.982 108.800 -0.361 0.000 2.582 97 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.222 97 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.222 97 G C -1.758 173.157 174.900 0.025 0.000 1.311 97 G CA -0.912 44.219 45.100 0.053 0.000 0.915 97 G HN 0.561 nan 8.290 nan 0.000 0.528 98 V N 1.352 121.285 119.914 0.033 0.000 2.406 98 V HA 0.514 4.634 4.120 -0.000 0.000 0.272 98 V C 1.282 177.296 176.094 -0.133 0.000 1.043 98 V CA 0.537 62.811 62.300 -0.044 0.000 0.915 98 V CB 1.114 32.908 31.823 -0.048 0.000 0.988 98 V HN 1.437 nan 8.190 nan 0.000 0.466 99 T N 1.055 115.458 114.554 -0.252 0.000 4.098 99 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 99 T C 0.193 174.283 174.700 -1.016 0.000 1.440 99 T CA -0.317 61.407 62.100 -0.626 0.000 1.164 99 T CB -0.368 68.263 68.868 -0.395 0.000 1.313 99 T HN 0.493 nan 8.240 nan 0.000 0.951 100 S N 0.500 115.747 115.700 -0.755 0.000 2.569 100 S HA 0.927 5.396 4.470 -0.000 0.000 0.280 100 S C 0.566 175.059 174.600 -0.179 0.000 1.111 100 S CA -0.191 57.714 58.200 -0.492 0.000 0.887 100 S CB 1.880 64.949 63.200 -0.219 0.000 1.095 100 S HN 1.208 nan 8.310 nan 0.000 0.476 101 G N 1.193 109.996 108.800 0.004 0.000 2.501 101 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.213 101 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.213 101 G C -0.232 174.849 174.900 0.300 0.000 1.158 101 G CA -0.115 45.074 45.100 0.148 0.000 1.079 101 G HN 1.302 nan 8.290 nan 0.000 0.586 102 T N 3.106 117.827 114.554 0.277 0.000 2.758 102 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 102 T C -2.260 172.523 174.700 0.137 0.000 0.981 102 T CA -0.781 61.442 62.100 0.205 0.000 0.965 102 T CB 1.961 70.904 68.868 0.124 0.000 0.927 102 T HN 0.542 nan 8.240 nan 0.000 0.448 103 P HA 0.432 nan 4.420 nan 0.000 0.274 103 P C -0.949 176.271 177.300 -0.133 0.000 1.246 103 P CA -0.395 62.383 63.100 -0.536 0.000 0.795 103 P CB 0.350 31.689 31.700 -0.601 0.000 1.006 104 F N -1.253 118.544 119.950 -0.256 0.000 2.645 104 F HA 0.718 5.245 4.527 -0.000 0.000 0.310 104 F C -1.369 174.367 175.800 -0.107 0.000 1.102 104 F CA -1.010 56.917 58.000 -0.122 0.000 0.952 104 F CB 1.726 40.692 39.000 -0.056 0.000 1.326 104 F HN 0.330 nan 8.300 nan 0.000 0.456 105 N N 1.860 120.607 118.700 0.079 0.000 2.367 105 N HA 0.496 5.236 4.740 -0.000 0.000 0.278 105 N C -2.501 173.084 175.510 0.125 0.000 1.117 105 N CA -0.599 52.444 53.050 -0.012 0.000 0.867 105 N CB 2.252 40.689 38.487 -0.083 0.000 1.649 105 N HN 1.005 nan 8.380 nan 0.000 0.479 106 L N 1.458 122.764 121.223 0.137 0.000 2.417 106 L HA 0.567 4.906 4.340 -0.000 0.000 0.259 106 L C -2.771 174.166 176.870 0.111 0.000 1.023 106 L CA -1.326 53.594 54.840 0.133 0.000 0.901 106 L CB 1.338 43.497 42.059 0.166 0.000 1.227 106 L HN 0.420 nan 8.230 nan 0.000 0.454 107 P HA 0.368 nan 4.420 nan 0.000 0.285 107 P C -0.824 176.527 177.300 0.084 0.000 1.259 107 P CA -0.027 63.120 63.100 0.079 0.000 0.794 107 P CB 1.277 33.009 31.700 0.053 0.000 0.940 108 I N 2.579 123.211 120.570 0.103 0.000 2.355 108 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 108 I C 1.444 177.618 176.117 0.094 0.000 0.999 108 I CA -0.151 61.209 61.300 0.100 0.000 1.163 108 I CB 1.478 39.555 38.000 0.128 0.000 1.316 108 I HN 0.331 nan 8.210 nan 0.000 0.454 109 E N 3.256 123.498 120.200 0.070 0.000 2.076 109 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 109 E C 0.202 176.841 176.600 0.066 0.000 0.979 109 E CA 0.762 57.200 56.400 0.065 0.000 0.807 109 E CB 0.269 29.997 29.700 0.046 0.000 0.761 109 E HN 0.511 nan 8.360 nan 0.000 0.454 110 N N -0.774 117.958 118.700 0.054 0.000 2.478 110 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 110 N C -0.946 174.585 175.510 0.034 0.000 1.090 110 N CA 0.417 53.491 53.050 0.040 0.000 0.911 110 N CB 1.878 40.381 38.487 0.026 0.000 1.546 110 N HN 0.184 nan 8.380 nan 0.000 0.500 111 G N 0.692 109.507 108.800 0.024 0.000 2.347 111 G HA2 0.289 4.249 3.960 -0.000 0.000 0.341 111 G HA3 0.289 4.249 3.960 -0.000 0.000 0.341 111 G C -2.545 172.375 174.900 0.033 0.000 1.287 111 G CA -0.838 44.275 45.100 0.023 0.000 0.984 111 G HN 0.516 nan 8.290 nan 0.000 0.526 112 L N -0.445 120.806 121.223 0.047 0.000 2.465 112 L HA 0.709 5.048 4.340 -0.000 0.000 0.257 112 L C -0.060 176.872 176.870 0.104 0.000 0.988 112 L CA -0.822 54.066 54.840 0.079 0.000 0.827 112 L CB 1.942 44.028 42.059 0.045 0.000 1.397 112 L HN 0.672 nan 8.230 nan 0.000 0.410 113 I N 2.674 123.330 120.570 0.143 0.000 2.352 113 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 113 I C 0.759 176.951 176.117 0.125 0.000 1.036 113 I CA -0.231 61.136 61.300 0.111 0.000 1.336 113 I CB 1.107 39.188 38.000 0.135 0.000 1.407 113 I HN 0.457 nan 8.210 nan 0.000 0.497 114 V N 2.402 122.382 119.914 0.109 0.000 3.252 114 V HA 0.717 4.837 4.120 -0.000 0.000 0.320 114 V C 0.301 176.488 176.094 0.156 0.000 1.459 114 V CA -0.012 62.383 62.300 0.158 0.000 1.095 114 V CB -0.021 31.863 31.823 0.101 0.000 0.997 114 V HN 0.852 nan 8.190 nan 0.000 0.469 115 G N -0.306 108.563 108.800 0.115 0.000 2.387 115 G HA2 0.577 4.537 3.960 -0.000 0.000 0.294 115 G HA3 0.577 4.537 3.960 -0.000 0.000 0.294 115 G C -1.879 173.124 174.900 0.171 0.000 1.509 115 G CA -0.585 44.610 45.100 0.159 0.000 0.806 115 G HN 0.098 nan 8.290 nan 0.000 0.546 116 F N 0.147 120.501 119.950 0.674 0.000 2.603 116 F HA 0.806 5.333 4.527 -0.000 0.000 0.317 116 F C 0.352 176.490 175.800 0.564 0.000 1.066 116 F CA -0.695 57.717 58.000 0.686 0.000 0.941 116 F CB 3.031 42.536 39.000 0.842 0.000 1.291 116 F HN 0.705 nan 8.300 nan 0.000 0.472 117 K N 0.285 120.957 120.400 0.453 0.000 2.533 117 K HA 0.954 5.274 4.320 -0.000 0.000 0.272 117 K C -0.846 175.406 176.600 -0.580 0.000 0.985 117 K CA -0.986 55.185 56.287 -0.192 0.000 0.876 117 K CB 2.588 35.077 32.500 -0.019 0.000 1.452 117 K HN 0.854 nan 8.250 nan 0.000 0.439 118 G N -0.007 108.010 108.800 -1.305 0.000 2.552 118 G HA2 0.366 4.326 3.960 -0.000 0.000 0.137 118 G HA3 0.366 4.326 3.960 -0.000 0.000 0.137 118 G C -1.578 172.761 174.900 -0.936 0.000 1.135 118 G CA -0.019 44.591 45.100 -0.817 0.000 1.047 118 G HN 0.835 nan 8.290 nan 0.000 0.501 119 S N -0.838 114.439 115.700 -0.706 0.000 2.548 119 S HA 0.656 5.126 4.470 -0.000 0.000 0.278 119 S C -1.723 172.761 174.600 -0.195 0.000 1.150 119 S CA -0.634 57.317 58.200 -0.416 0.000 0.907 119 S CB 0.925 63.639 63.200 -0.811 0.000 1.108 119 S HN 0.803 nan 8.310 nan 0.000 0.459 120 I N 4.061 124.580 120.570 -0.085 0.000 2.533 120 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 120 I C 0.846 176.694 176.117 -0.449 0.000 1.056 120 I CA -0.719 60.469 61.300 -0.185 0.000 1.057 120 I CB 2.005 39.927 38.000 -0.130 0.000 1.240 120 I HN 0.802 nan 8.210 nan 0.000 0.423 121 G N 3.370 111.805 108.800 -0.609 0.000 2.851 121 G HA2 0.094 4.053 3.960 -0.000 0.000 0.208 121 G HA3 0.094 4.053 3.960 -0.000 0.000 0.208 121 G C 0.420 174.747 174.900 -0.956 0.000 1.894 121 G CA 0.368 44.705 45.100 -1.272 0.000 0.732 121 G HN 0.404 nan 8.290 nan 0.000 0.802 122 Y N -0.223 119.581 120.300 -0.827 0.000 2.163 122 Y HA 0.179 4.729 4.550 -0.000 0.000 0.288 122 Y C 1.102 176.432 175.900 -0.950 0.000 1.136 122 Y CA -0.059 57.475 58.100 -0.942 0.000 1.147 122 Y CB -0.023 37.554 38.460 -1.472 0.000 0.987 122 Y HN 0.168 nan 8.280 nan 0.000 0.509 123 W N -1.370 119.977 121.300 0.077 0.000 2.850 123 W HA 0.357 5.017 4.660 -0.000 0.000 0.349 123 W C -0.068 176.412 176.519 -0.064 0.000 1.133 123 W CA -1.864 55.510 57.345 0.048 0.000 1.117 123 W CB 0.459 30.003 29.460 0.141 0.000 1.442 123 W HN -0.322 nan 8.180 nan 0.000 0.575 124 M N 2.814 122.516 119.600 0.169 0.000 2.356 124 M HA -0.035 4.445 4.480 -0.000 0.000 0.348 124 M C 0.723 177.071 176.300 0.081 0.000 1.595 124 M CA 0.985 56.311 55.300 0.043 0.000 1.095 124 M CB 0.358 32.954 32.600 -0.007 0.000 1.963 124 M HN 0.307 nan 8.290 nan 0.000 0.459 125 D N 4.627 125.014 120.400 -0.021 0.000 2.137 125 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 125 D C -0.435 175.970 176.300 0.175 0.000 0.970 125 D CA 1.486 55.517 54.000 0.053 0.000 0.837 125 D CB 0.094 40.883 40.800 -0.019 0.000 0.981 125 D HN 0.707 nan 8.370 nan 0.000 0.475 126 Y N -1.067 119.289 120.300 0.093 0.000 2.702 126 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 126 Y C -1.704 174.295 175.900 0.165 0.000 1.203 126 Y CA -2.156 56.002 58.100 0.097 0.000 1.072 126 Y CB 0.473 38.936 38.460 0.004 0.000 1.327 126 Y HN -0.154 nan 8.280 nan 0.000 0.456 127 F N -0.654 119.369 119.950 0.121 0.000 2.654 127 F HA 0.916 5.443 4.527 -0.000 0.000 0.308 127 F C -1.541 174.296 175.800 0.061 0.000 1.108 127 F CA -1.342 56.684 58.000 0.042 0.000 0.957 127 F CB 1.794 40.780 39.000 -0.022 0.000 1.309 127 F HN 0.600 nan 8.300 nan 0.000 0.446 128 S N 2.722 118.301 115.700 -0.201 0.000 2.599 128 S HA 0.840 5.310 4.470 -0.000 0.000 0.287 128 S C -1.042 173.500 174.600 -0.096 0.000 1.105 128 S CA -0.852 57.177 58.200 -0.284 0.000 0.899 128 S CB 1.912 64.997 63.200 -0.192 0.000 1.100 128 S HN 0.720 nan 8.310 nan 0.000 0.482 129 M N 1.757 121.259 119.600 -0.163 0.000 2.518 129 M HA 0.466 4.946 4.480 -0.000 0.000 0.300 129 M C -1.829 174.401 176.300 -0.115 0.000 1.175 129 M CA -0.515 54.735 55.300 -0.084 0.000 0.890 129 M CB 1.850 34.414 32.600 -0.060 0.000 1.710 129 M HN 0.598 nan 8.290 nan 0.000 0.453 130 Y N 2.325 122.550 120.300 -0.125 0.000 2.327 130 Y HA 0.484 5.034 4.550 -0.000 0.000 0.336 130 Y C -0.620 175.242 175.900 -0.062 0.000 1.035 130 Y CA -0.438 57.614 58.100 -0.079 0.000 1.165 130 Y CB 0.681 39.104 38.460 -0.062 0.000 1.181 130 Y HN 0.373 nan 8.280 nan 0.000 0.494 131 L N 2.416 123.688 121.223 0.082 0.000 2.346 131 L HA 0.675 5.015 4.340 -0.000 0.000 0.274 131 L C -0.112 176.791 176.870 0.056 0.000 1.007 131 L CA -0.348 54.525 54.840 0.056 0.000 0.818 131 L CB 1.893 43.964 42.059 0.021 0.000 1.284 131 L HN 0.637 nan 8.230 nan 0.000 0.424 132 S N 1.166 116.896 115.700 0.050 0.000 2.688 132 S HA 0.754 5.224 4.470 -0.000 0.000 0.275 132 S C -0.912 173.702 174.600 0.024 0.000 1.175 132 S CA -0.549 57.672 58.200 0.035 0.000 0.818 132 S CB 0.961 64.184 63.200 0.039 0.000 1.157 132 S HN 0.421 nan 8.310 nan 0.000 0.482 133 L N 0.000 121.230 121.223 0.012 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.840 54.840 0.000 0.000 0.813 133 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502