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 1tp8_1_A 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.928 174.900 0.047 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 2 K N 0.583 121.019 120.400 0.061 0.000 2.264 2 K HA 0.721 5.040 4.320 -0.002 0.000 0.277 2 K C 0.456 177.127 176.600 0.117 0.000 1.067 2 K CA 0.109 56.496 56.287 0.167 0.000 0.900 2 K CB 0.775 33.447 32.500 0.287 0.000 1.124 2 K HN 0.935 nan 8.250 nan 0.000 0.469 3 A N 4.467 127.347 122.820 0.100 0.000 2.445 3 A HA 0.493 4.812 4.320 -0.002 0.000 0.242 3 A C -0.507 177.174 177.584 0.162 0.000 1.075 3 A CA -0.180 51.893 52.037 0.061 0.000 0.777 3 A CB -0.368 18.677 19.000 0.075 0.000 1.013 3 A HN 0.758 nan 8.150 nan 0.000 0.493 4 F N -0.339 119.599 119.950 -0.021 0.000 2.629 4 F HA 0.813 5.339 4.527 -0.001 0.000 0.316 4 F C -1.043 174.790 175.800 0.055 0.000 1.081 4 F CA -1.299 56.692 58.000 -0.014 0.000 0.954 4 F CB 1.950 40.787 39.000 -0.271 0.000 1.337 4 F HN 0.403 nan 8.300 nan 0.000 0.474 5 D N 1.190 121.785 120.400 0.325 0.000 2.470 5 D HA 0.207 4.846 4.640 -0.002 0.000 0.233 5 D C -0.541 175.996 176.300 0.395 0.000 1.372 5 D CA -0.245 53.914 54.000 0.266 0.000 0.994 5 D CB 1.372 42.280 40.800 0.179 0.000 1.377 5 D HN 0.585 nan 8.370 nan 0.000 0.586 6 D N 2.096 122.794 120.400 0.497 0.000 2.123 6 D HA 0.222 4.861 4.640 -0.002 0.000 0.200 6 D C 1.327 177.718 176.300 0.151 0.000 0.976 6 D CA 1.770 56.038 54.000 0.447 0.000 0.831 6 D CB 0.010 41.189 40.800 0.632 0.000 0.974 6 D HN 0.758 nan 8.370 nan 0.000 0.469 7 G N -0.316 108.378 108.800 -0.176 0.000 2.483 7 G HA2 0.239 4.198 3.960 -0.002 0.000 0.521 7 G HA3 0.239 4.198 3.960 -0.002 0.000 0.521 7 G C -0.921 173.354 174.900 -1.042 0.000 1.278 7 G CA -0.296 44.469 45.100 -0.559 0.000 0.965 7 G HN 0.488 nan 8.290 nan 0.000 0.504 8 A N -0.755 121.476 122.820 -0.983 0.000 2.325 8 A HA 0.974 5.293 4.320 -0.002 0.000 0.333 8 A C -0.510 176.433 177.584 -1.067 0.000 1.155 8 A CA -0.233 51.322 52.037 -0.803 0.000 0.814 8 A CB 0.894 19.663 19.000 -0.386 0.000 1.206 8 A HN 1.230 nan 8.150 nan 0.000 0.482 9 F N -0.667 119.073 119.950 -0.351 0.000 2.979 9 F HA 0.522 5.049 4.527 -0.001 0.000 0.370 9 F C 1.745 177.474 175.800 -0.117 0.000 1.320 9 F CA 0.393 58.230 58.000 -0.273 0.000 1.095 9 F CB 1.293 40.086 39.000 -0.344 0.000 1.553 9 F HN 0.524 nan 8.300 nan 0.000 0.493 10 T N -2.340 112.315 114.554 0.168 0.000 3.044 10 T HA 0.646 4.995 4.350 -0.002 0.000 0.260 10 T C 0.250 175.046 174.700 0.160 0.000 1.019 10 T CA 0.255 62.427 62.100 0.120 0.000 0.921 10 T CB 0.104 69.038 68.868 0.110 0.000 1.053 10 T HN 0.956 nan 8.240 nan 0.000 0.533 11 G N 0.447 109.345 108.800 0.165 0.000 2.340 11 G HA2 0.535 4.494 3.960 -0.002 0.000 0.299 11 G HA3 0.535 4.494 3.960 -0.002 0.000 0.299 11 G C -2.321 172.634 174.900 0.091 0.000 1.291 11 G CA -0.977 44.209 45.100 0.144 0.000 0.841 11 G HN 0.307 nan 8.290 nan 0.000 0.500 12 I N 0.013 120.595 120.570 0.020 0.000 2.533 12 I HA 0.472 4.641 4.170 -0.002 0.000 0.290 12 I C 0.811 176.832 176.117 -0.160 0.000 1.056 12 I CA -0.727 60.559 61.300 -0.023 0.000 1.057 12 I CB 2.695 40.765 38.000 0.116 0.000 1.240 12 I HN 0.625 nan 8.210 nan 0.000 0.423 13 R N 2.338 122.686 120.500 -0.253 0.000 2.140 13 R HA 0.291 4.630 4.340 -0.002 0.000 0.200 13 R C 0.043 176.239 176.300 -0.173 0.000 1.069 13 R CA 0.236 56.205 56.100 -0.218 0.000 1.088 13 R CB 0.695 30.835 30.300 -0.266 0.000 1.012 13 R HN 0.540 nan 8.270 nan 0.000 0.500 14 E N 0.513 120.562 120.200 -0.251 0.000 2.321 14 E HA 0.358 4.707 4.350 -0.002 0.000 0.278 14 E C -1.462 174.908 176.600 -0.384 0.000 0.902 14 E CA -0.439 55.792 56.400 -0.281 0.000 0.758 14 E CB 1.830 31.384 29.700 -0.244 0.000 1.213 14 E HN -0.008 nan 8.360 nan 0.000 0.426 15 I N 3.543 123.852 120.570 -0.434 0.000 2.378 15 I HA 0.374 4.543 4.170 -0.002 0.000 0.291 15 I C -0.591 175.213 176.117 -0.521 0.000 0.992 15 I CA -0.881 60.078 61.300 -0.568 0.000 1.154 15 I CB 1.540 39.123 38.000 -0.696 0.000 1.315 15 I HN 0.322 nan 8.210 nan 0.000 0.448 16 N N 7.974 126.345 118.700 -0.549 0.000 2.442 16 N HA 0.625 5.364 4.740 -0.002 0.000 0.274 16 N C -1.217 174.040 175.510 -0.421 0.000 1.002 16 N CA -0.507 52.291 53.050 -0.420 0.000 0.910 16 N CB 2.609 40.895 38.487 -0.335 0.000 1.244 16 N HN 0.343 nan 8.380 nan 0.000 0.492 17 L N -0.824 120.219 121.223 -0.301 0.000 2.341 17 L HA 0.821 5.160 4.340 -0.002 0.000 0.254 17 L C -0.045 176.769 176.870 -0.093 0.000 1.040 17 L CA -0.967 53.771 54.840 -0.170 0.000 0.837 17 L CB 1.454 43.504 42.059 -0.015 0.000 1.425 17 L HN 0.412 nan 8.230 nan 0.000 0.414 18 S N -0.702 114.963 115.700 -0.057 0.000 2.568 18 S HA 0.910 5.379 4.470 -0.002 0.000 0.293 18 S C -1.031 173.630 174.600 0.100 0.000 1.089 18 S CA -0.559 57.632 58.200 -0.015 0.000 0.945 18 S CB 1.530 64.686 63.200 -0.073 0.000 1.077 18 S HN 1.110 nan 8.310 nan 0.000 0.485 19 Y N -0.538 119.850 120.300 0.147 0.000 2.715 19 Y HA 0.764 5.313 4.550 -0.002 0.000 0.331 19 Y C -1.215 174.949 175.900 0.439 0.000 1.197 19 Y CA -1.200 57.076 58.100 0.294 0.000 1.079 19 Y CB 1.164 39.752 38.460 0.213 0.000 1.298 19 Y HN 0.718 nan 8.280 nan 0.000 0.477 20 N N 1.228 120.203 118.700 0.458 0.000 2.371 20 N HA 0.157 4.897 4.740 -0.002 0.000 0.291 20 N C -0.291 175.404 175.510 0.308 0.000 1.053 20 N CA -0.575 52.612 53.050 0.229 0.000 0.870 20 N CB 2.534 41.111 38.487 0.149 0.000 1.503 20 N HN 0.959 nan 8.380 nan 0.000 0.485 21 K N 2.092 122.633 120.400 0.236 0.000 2.362 21 K HA -0.009 4.310 4.320 -0.002 0.000 0.200 21 K C 0.541 177.204 176.600 0.105 0.000 1.046 21 K CA 1.357 57.767 56.287 0.207 0.000 0.952 21 K CB 0.392 32.992 32.500 0.168 0.000 0.753 21 K HN 0.584 nan 8.250 nan 0.000 0.466 22 E N -0.869 119.374 120.200 0.073 0.000 2.244 22 E HA -0.042 4.307 4.350 -0.002 0.000 0.196 22 E C 1.569 178.169 176.600 -0.001 0.000 0.939 22 E CA 1.154 57.571 56.400 0.028 0.000 0.884 22 E CB 0.588 30.299 29.700 0.019 0.000 0.850 22 E HN 0.430 nan 8.360 nan 0.000 0.481 23 T N -1.193 113.370 114.554 0.014 0.000 3.608 23 T HA 0.615 4.964 4.350 -0.002 0.000 0.213 23 T C 0.819 175.447 174.700 -0.120 0.000 0.897 23 T CA 0.272 62.301 62.100 -0.118 0.000 1.533 23 T CB 0.269 69.059 68.868 -0.129 0.000 1.504 23 T HN 0.121 nan 8.240 nan 0.000 0.446 24 A N -0.026 122.823 122.820 0.049 0.000 4.812 24 A HA 0.648 4.967 4.320 -0.002 0.000 0.246 24 A C -1.550 176.236 177.584 0.337 0.000 0.986 24 A CA -0.804 51.303 52.037 0.117 0.000 0.616 24 A CB 0.092 19.045 19.000 -0.079 0.000 1.826 24 A HN 0.452 nan 8.150 nan 0.000 0.887 25 I N 1.098 121.824 120.570 0.260 0.000 2.385 25 I HA 0.497 4.666 4.170 -0.002 0.000 0.294 25 I C 1.075 177.193 176.117 0.002 0.000 0.988 25 I CA 0.492 61.893 61.300 0.168 0.000 1.265 25 I CB 0.708 38.753 38.000 0.075 0.000 1.388 25 I HN 0.879 nan 8.210 nan 0.000 0.480 26 G N 5.378 113.929 108.800 -0.415 0.000 2.754 26 G HA2 0.106 4.065 3.960 -0.002 0.000 0.210 26 G HA3 0.106 4.065 3.960 -0.002 0.000 0.210 26 G C -0.041 174.564 174.900 -0.492 0.000 2.092 26 G CA -0.092 44.447 45.100 -0.935 0.000 0.766 26 G HN 0.529 nan 8.290 nan 0.000 0.745 27 D N 0.080 120.199 120.400 -0.468 0.000 2.382 27 D HA 0.402 5.041 4.640 -0.002 0.000 0.240 27 D C -1.342 174.928 176.300 -0.050 0.000 1.146 27 D CA 0.534 54.407 54.000 -0.212 0.000 0.897 27 D CB 1.890 42.569 40.800 -0.201 0.000 1.197 27 D HN 0.020 nan 8.370 nan 0.000 0.432 28 F N 1.070 120.893 119.950 -0.211 0.000 2.588 28 F HA 0.225 4.752 4.527 -0.001 0.000 0.318 28 F C -1.204 174.475 175.800 -0.202 0.000 1.155 28 F CA -0.474 57.405 58.000 -0.202 0.000 0.967 28 F CB 1.631 40.522 39.000 -0.181 0.000 1.236 28 F HN 0.053 nan 8.300 nan 0.000 0.455 29 Q N 5.253 124.624 119.800 -0.715 0.000 2.352 29 Q HA 0.576 4.915 4.340 -0.002 0.000 0.270 29 Q C -2.189 173.411 176.000 -0.667 0.000 1.006 29 Q CA -0.584 54.886 55.803 -0.555 0.000 0.880 29 Q CB 2.622 31.117 28.738 -0.405 0.000 1.392 29 Q HN 0.785 nan 8.270 nan 0.000 0.401 30 V N 2.717 122.299 119.914 -0.554 0.000 2.709 30 V HA 0.660 4.779 4.120 -0.002 0.000 0.308 30 V C -1.415 174.283 176.094 -0.660 0.000 1.062 30 V CA -0.441 61.459 62.300 -0.668 0.000 0.901 30 V CB 2.144 33.504 31.823 -0.773 0.000 1.003 30 V HN 0.522 nan 8.190 nan 0.000 0.425 31 V N 7.841 127.426 119.914 -0.548 0.000 2.385 31 V HA 0.458 4.577 4.120 -0.002 0.000 0.269 31 V C -0.479 175.347 176.094 -0.447 0.000 1.043 31 V CA -0.208 61.854 62.300 -0.398 0.000 0.906 31 V CB 0.550 32.210 31.823 -0.273 0.000 0.995 31 V HN 0.863 nan 8.190 nan 0.000 0.467 32 Y N 2.069 122.215 120.300 -0.257 0.000 2.432 32 Y HA 0.453 5.002 4.550 -0.001 0.000 0.322 32 Y C 0.387 176.132 175.900 -0.258 0.000 1.246 32 Y CA -1.006 56.906 58.100 -0.314 0.000 1.268 32 Y CB 0.952 38.991 38.460 -0.701 0.000 1.276 32 Y HN 0.636 nan 8.280 nan 0.000 0.499 33 D N 0.972 121.319 120.400 -0.089 0.000 2.232 33 D HA 0.351 4.991 4.640 -0.002 0.000 0.242 33 D C -1.551 174.781 176.300 0.052 0.000 1.093 33 D CA -0.371 53.527 54.000 -0.170 0.000 0.845 33 D CB 0.829 41.327 40.800 -0.503 0.000 1.124 33 D HN 0.333 nan 8.370 nan 0.000 0.467 34 L N 4.264 125.547 121.223 0.100 0.000 2.408 34 L HA 0.445 4.784 4.340 -0.002 0.000 0.257 34 L C -0.687 176.250 176.870 0.112 0.000 1.053 34 L CA -0.305 54.618 54.840 0.138 0.000 0.922 34 L CB -0.537 41.616 42.059 0.157 0.000 1.261 34 L HN 0.695 nan 8.230 nan 0.000 0.458 35 N N 3.595 122.360 118.700 0.107 0.000 2.756 35 N HA -0.162 4.578 4.740 -0.002 0.000 0.248 35 N C 0.892 176.473 175.510 0.118 0.000 1.062 35 N CA 0.840 53.950 53.050 0.100 0.000 0.696 35 N CB -1.097 37.431 38.487 0.068 0.000 0.946 35 N HN 1.110 nan 8.380 nan 0.000 0.548 36 G N -2.267 106.633 108.800 0.166 0.000 2.176 36 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.253 36 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.253 36 G C -0.042 174.948 174.900 0.150 0.000 0.979 36 G CA 0.349 45.560 45.100 0.186 0.000 0.641 36 G HN 0.537 nan 8.290 nan 0.000 0.530 37 S N 1.060 116.830 115.700 0.116 0.000 2.542 37 S HA 0.709 5.178 4.470 -0.002 0.000 0.293 37 S C -2.748 171.896 174.600 0.073 0.000 1.089 37 S CA -1.098 57.157 58.200 0.091 0.000 0.961 37 S CB 2.927 66.182 63.200 0.092 0.000 1.062 37 S HN 0.114 nan 8.310 nan 0.000 0.483 38 P HA 0.227 nan 4.420 nan 0.000 0.269 38 P C -1.429 175.915 177.300 0.073 0.000 1.215 38 P CA -0.010 63.091 63.100 0.002 0.000 0.780 38 P CB 0.212 31.889 31.700 -0.038 0.000 0.898 39 Y N 1.612 121.855 120.300 -0.094 0.000 2.332 39 Y HA 0.360 4.909 4.550 -0.001 0.000 0.325 39 Y C -1.074 174.750 175.900 -0.126 0.000 1.054 39 Y CA -0.924 57.125 58.100 -0.085 0.000 1.119 39 Y CB 1.357 39.773 38.460 -0.072 0.000 1.168 39 Y HN -0.006 nan 8.280 nan 0.000 0.439 40 V N 6.624 126.241 119.914 -0.495 0.000 2.372 40 V HA 0.383 4.502 4.120 -0.002 0.000 0.261 40 V C 0.881 176.824 176.094 -0.251 0.000 1.055 40 V CA 0.073 62.177 62.300 -0.327 0.000 0.930 40 V CB 0.445 32.087 31.823 -0.302 0.000 1.031 40 V HN 0.948 nan 8.190 nan 0.000 0.479 41 G N 3.657 112.431 108.800 -0.044 0.000 2.569 41 G HA2 0.262 4.221 3.960 -0.002 0.000 0.249 41 G HA3 0.262 4.221 3.960 -0.002 0.000 0.249 41 G C -0.145 174.715 174.900 -0.067 0.000 1.216 41 G CA -0.312 44.858 45.100 0.118 0.000 0.845 41 G HN 0.649 nan 8.290 nan 0.000 0.568 42 Q N -0.659 119.115 119.800 -0.044 0.000 2.479 42 Q HA -0.034 4.305 4.340 -0.002 0.000 0.267 42 Q C 0.208 175.878 176.000 -0.549 0.000 1.071 42 Q CA 0.165 55.834 55.803 -0.223 0.000 0.935 42 Q CB 0.403 29.060 28.738 -0.134 0.000 1.295 42 Q HN 0.679 nan 8.270 nan 0.000 0.476 43 N N 1.370 119.760 118.700 -0.516 0.000 2.424 43 N HA 0.085 4.824 4.740 -0.002 0.000 0.271 43 N C -1.234 173.935 175.510 -0.570 0.000 0.985 43 N CA -0.513 52.219 53.050 -0.529 0.000 0.921 43 N CB 0.573 38.880 38.487 -0.300 0.000 1.149 43 N HN 0.510 nan 8.380 nan 0.000 0.492 44 H N 2.151 121.079 119.070 -0.237 0.000 2.818 44 H HA 0.136 4.691 4.556 -0.001 0.000 0.269 44 H C 0.034 175.261 175.328 -0.167 0.000 1.277 44 H CA -0.349 55.548 56.048 -0.252 0.000 1.290 44 H CB 0.272 29.705 29.762 -0.549 0.000 1.479 44 H HN 0.489 nan 8.280 nan 0.000 0.507 45 S N 1.599 117.281 115.700 -0.030 0.000 2.610 45 S HA 0.276 4.745 4.470 -0.002 0.000 0.273 45 S C 0.732 175.321 174.600 -0.018 0.000 1.274 45 S CA -0.961 57.212 58.200 -0.045 0.000 1.023 45 S CB 2.193 65.372 63.200 -0.034 0.000 0.962 45 S HN 0.507 nan 8.310 nan 0.000 0.523 46 S N 0.546 116.194 115.700 -0.085 0.000 2.592 46 S HA 0.333 4.802 4.470 -0.002 0.000 0.271 46 S C 0.487 175.138 174.600 0.086 0.000 1.326 46 S CA -0.685 57.447 58.200 -0.113 0.000 1.024 46 S CB -0.238 62.824 63.200 -0.231 0.000 0.921 46 S HN 0.533 nan 8.310 nan 0.000 0.527 47 F N 2.157 122.006 119.950 -0.168 0.000 2.451 47 F HA 0.185 4.710 4.527 -0.002 0.000 0.299 47 F C 1.037 176.650 175.800 -0.312 0.000 1.101 47 F CA -0.055 57.827 58.000 -0.197 0.000 1.436 47 F CB -1.214 37.690 39.000 -0.160 0.000 1.074 47 F HN 0.561 nan 8.300 nan 0.000 0.553 48 I N -4.374 116.092 120.570 -0.173 0.000 3.516 48 I HA 0.672 4.842 4.170 -0.002 0.000 0.297 48 I C -0.005 176.093 176.117 -0.032 0.000 1.139 48 I CA -0.805 60.355 61.300 -0.235 0.000 1.020 48 I CB 1.799 39.476 38.000 -0.538 0.000 1.341 48 I HN -0.377 nan 8.210 nan 0.000 0.490 49 S N -1.002 114.643 115.700 -0.092 0.000 2.810 49 S HA 0.807 5.276 4.470 -0.002 0.000 0.315 49 S C 0.248 174.699 174.600 -0.248 0.000 1.138 49 S CA -0.019 58.155 58.200 -0.044 0.000 0.889 49 S CB 1.414 64.587 63.200 -0.046 0.000 1.236 49 S HN 1.492 nan 8.310 nan 0.000 0.548 50 G N -0.111 108.569 108.800 -0.199 0.000 2.163 50 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.213 50 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.213 50 G C -0.259 174.419 174.900 -0.370 0.000 0.991 50 G CA -0.468 44.452 45.100 -0.301 0.000 0.653 50 G HN 0.360 nan 8.290 nan 0.000 0.518 51 F N 0.978 120.880 119.950 -0.080 0.000 2.380 51 F HA 0.684 5.209 4.527 -0.002 0.000 0.319 51 F C 1.064 176.738 175.800 -0.210 0.000 1.113 51 F CA -0.253 57.669 58.000 -0.128 0.000 1.056 51 F CB 1.202 40.152 39.000 -0.084 0.000 1.289 51 F HN -0.088 nan 8.300 nan 0.000 0.515 52 T N 3.642 118.083 114.554 -0.188 0.000 2.767 52 T HA 0.318 4.667 4.350 -0.002 0.000 0.284 52 T C -2.603 171.965 174.700 -0.219 0.000 0.973 52 T CA -1.348 60.573 62.100 -0.298 0.000 0.996 52 T CB 1.218 69.743 68.868 -0.572 0.000 0.927 52 T HN 0.213 nan 8.240 nan 0.000 0.456 53 P HA 0.412 nan 4.420 nan 0.000 0.279 53 P C -1.096 176.175 177.300 -0.048 0.000 1.239 53 P CA -0.404 62.653 63.100 -0.072 0.000 0.789 53 P CB 1.055 32.713 31.700 -0.070 0.000 0.933 54 V N 3.691 123.552 119.914 -0.089 0.000 2.709 54 V HA 0.412 4.531 4.120 -0.002 0.000 0.308 54 V C 0.111 176.085 176.094 -0.201 0.000 1.062 54 V CA -0.603 61.610 62.300 -0.146 0.000 0.901 54 V CB 2.142 33.747 31.823 -0.364 0.000 1.003 54 V HN 0.560 nan 8.190 nan 0.000 0.425 55 K N 5.401 125.705 120.400 -0.160 0.000 2.358 55 K HA 0.678 4.997 4.320 -0.002 0.000 0.260 55 K C -1.433 175.050 176.600 -0.195 0.000 0.956 55 K CA -0.558 55.615 56.287 -0.190 0.000 0.834 55 K CB 1.408 33.821 32.500 -0.145 0.000 1.102 55 K HN 0.673 nan 8.250 nan 0.000 0.431 56 I N 3.368 123.756 120.570 -0.303 0.000 2.359 56 I HA 0.175 4.344 4.170 -0.002 0.000 0.284 56 I C -0.606 175.297 176.117 -0.356 0.000 1.018 56 I CA -0.744 60.316 61.300 -0.401 0.000 1.173 56 I CB 1.860 39.481 38.000 -0.632 0.000 1.326 56 I HN 0.512 nan 8.210 nan 0.000 0.462 57 S N 6.981 122.539 115.700 -0.237 0.000 2.520 57 S HA 0.470 4.939 4.470 -0.002 0.000 0.324 57 S C -0.140 174.406 174.600 -0.090 0.000 1.069 57 S CA -0.628 57.481 58.200 -0.152 0.000 1.121 57 S CB 0.674 63.821 63.200 -0.087 0.000 0.971 57 S HN 0.256 nan 8.310 nan 0.000 0.463 58 L N 2.718 123.893 121.223 -0.080 0.000 2.436 58 L HA 0.338 4.677 4.340 -0.002 0.000 0.265 58 L C 0.824 177.753 176.870 0.098 0.000 1.168 58 L CA -0.209 54.645 54.840 0.023 0.000 0.815 58 L CB 0.210 42.302 42.059 0.055 0.000 1.109 58 L HN 0.557 nan 8.230 nan 0.000 0.462 59 D N 1.750 122.224 120.400 0.123 0.000 2.619 59 D HA 0.060 4.699 4.640 -0.002 0.000 0.224 59 D C -0.254 176.145 176.300 0.166 0.000 1.133 59 D CA -0.248 53.826 54.000 0.124 0.000 1.017 59 D CB -0.575 40.277 40.800 0.087 0.000 1.077 59 D HN 0.239 nan 8.370 nan 0.000 0.503 60 F N 2.829 122.814 119.950 0.060 0.000 2.429 60 F HA 0.351 4.877 4.527 -0.002 0.000 0.348 60 F C -1.224 174.620 175.800 0.072 0.000 1.109 60 F CA -1.538 56.512 58.000 0.082 0.000 1.232 60 F CB 1.113 40.153 39.000 0.066 0.000 1.157 60 F HN 0.178 nan 8.300 nan 0.000 0.564 61 P HA 0.036 nan 4.420 nan 0.000 0.261 61 P C 1.016 178.244 177.300 -0.120 0.000 1.268 61 P CA 0.661 63.282 63.100 -0.797 0.000 0.833 61 P CB 0.146 31.261 31.700 -0.974 0.000 1.231 62 S N -0.706 114.969 115.700 -0.041 0.000 2.423 62 S HA -0.087 4.382 4.470 -0.002 0.000 0.231 62 S C 0.842 175.529 174.600 0.144 0.000 1.014 62 S CA 0.257 58.499 58.200 0.069 0.000 0.965 62 S CB -0.453 62.762 63.200 0.026 0.000 0.785 62 S HN 0.309 nan 8.310 nan 0.000 0.495 63 E N 0.059 120.343 120.200 0.139 0.000 2.171 63 E HA 0.516 4.865 4.350 -0.002 0.000 0.271 63 E C -1.469 175.251 176.600 0.200 0.000 0.916 63 E CA -1.090 55.349 56.400 0.065 0.000 0.774 63 E CB 1.112 30.855 29.700 0.071 0.000 1.128 63 E HN 0.580 nan 8.360 nan 0.000 0.403 64 Y N 1.239 121.630 120.300 0.153 0.000 2.571 64 Y HA 0.473 5.022 4.550 -0.002 0.000 0.341 64 Y C -0.792 175.217 175.900 0.181 0.000 1.076 64 Y CA -1.350 56.855 58.100 0.176 0.000 1.029 64 Y CB 0.399 38.961 38.460 0.169 0.000 1.308 64 Y HN 0.316 nan 8.280 nan 0.000 0.461 65 I N 2.428 123.206 120.570 0.345 0.000 2.683 65 I HA 0.051 4.220 4.170 -0.002 0.000 0.286 65 I C 1.009 177.307 176.117 0.302 0.000 1.175 65 I CA 0.921 62.406 61.300 0.307 0.000 1.429 65 I CB 1.233 39.459 38.000 0.377 0.000 1.371 65 I HN 0.988 nan 8.210 nan 0.000 0.569 66 T N 1.081 115.760 114.554 0.208 0.000 2.975 66 T HA 0.241 4.591 4.350 -0.002 0.000 0.257 66 T C 0.238 175.021 174.700 0.139 0.000 1.003 66 T CA -0.261 61.949 62.100 0.183 0.000 0.932 66 T CB 0.267 69.208 68.868 0.122 0.000 1.087 66 T HN 0.663 nan 8.240 nan 0.000 0.512 67 E N 0.284 120.566 120.200 0.137 0.000 2.347 67 E HA 0.540 4.889 4.350 -0.002 0.000 0.285 67 E C -2.133 174.518 176.600 0.085 0.000 0.925 67 E CA -0.760 55.694 56.400 0.089 0.000 0.779 67 E CB 2.525 32.254 29.700 0.047 0.000 1.233 67 E HN 0.072 nan 8.360 nan 0.000 0.414 68 V N 3.289 123.224 119.914 0.035 0.000 2.487 68 V HA 0.671 4.790 4.120 -0.002 0.000 0.298 68 V C -0.495 175.499 176.094 -0.166 0.000 1.028 68 V CA -0.296 61.973 62.300 -0.051 0.000 0.860 68 V CB 1.504 33.352 31.823 0.041 0.000 0.991 68 V HN 0.756 nan 8.190 nan 0.000 0.427 69 S N 2.903 118.421 115.700 -0.303 0.000 2.607 69 S HA 1.015 5.484 4.470 -0.002 0.000 0.273 69 S C -0.378 173.839 174.600 -0.638 0.000 1.148 69 S CA -0.091 57.757 58.200 -0.588 0.000 0.833 69 S CB 2.349 65.322 63.200 -0.379 0.000 1.130 69 S HN 1.358 nan 8.310 nan 0.000 0.470 70 G N -0.331 107.853 108.800 -1.026 0.000 2.570 70 G HA2 0.586 4.545 3.960 -0.002 0.000 0.310 70 G HA3 0.586 4.545 3.960 -0.002 0.000 0.310 70 G C -2.495 172.364 174.900 -0.067 0.000 1.266 70 G CA -0.667 44.252 45.100 -0.303 0.000 0.825 70 G HN 0.680 nan 8.290 nan 0.000 0.483 71 Y N 0.141 120.543 120.300 0.170 0.000 2.457 71 Y HA 0.583 5.132 4.550 -0.002 0.000 0.343 71 Y C 0.210 176.257 175.900 0.244 0.000 0.994 71 Y CA -0.569 57.651 58.100 0.199 0.000 1.031 71 Y CB 2.897 41.408 38.460 0.085 0.000 1.246 71 Y HN 0.689 nan 8.280 nan 0.000 0.449 72 T N -0.172 114.576 114.554 0.324 0.000 2.855 72 T HA 0.934 5.283 4.350 -0.002 0.000 0.281 72 T C -0.089 174.710 174.700 0.165 0.000 1.007 72 T CA -0.683 61.541 62.100 0.207 0.000 1.009 72 T CB 1.855 70.799 68.868 0.126 0.000 0.983 72 T HN 0.926 nan 8.240 nan 0.000 0.455 73 G N 1.211 110.082 108.800 0.119 0.000 2.649 73 G HA2 0.439 4.399 3.960 -0.002 0.000 0.290 73 G HA3 0.439 4.399 3.960 -0.002 0.000 0.290 73 G C -1.565 173.363 174.900 0.048 0.000 1.426 73 G CA -0.938 44.211 45.100 0.082 0.000 0.794 73 G HN 0.788 nan 8.290 nan 0.000 0.483 74 N N 0.058 118.775 118.700 0.029 0.000 2.414 74 N HA 0.441 5.180 4.740 -0.002 0.000 0.256 74 N C -0.996 174.496 175.510 -0.029 0.000 1.029 74 N CA 0.002 53.062 53.050 0.018 0.000 0.948 74 N CB 1.512 40.008 38.487 0.014 0.000 1.102 74 N HN 0.178 nan 8.380 nan 0.000 0.496 75 V N 2.555 122.438 119.914 -0.051 0.000 2.483 75 V HA 0.210 4.330 4.120 -0.002 0.000 0.297 75 V C 0.737 176.815 176.094 -0.026 0.000 1.027 75 V CA -0.752 61.438 62.300 -0.183 0.000 0.855 75 V CB 1.260 32.737 31.823 -0.575 0.000 0.995 75 V HN 0.844 nan 8.190 nan 0.000 0.424 76 S N 4.236 119.947 115.700 0.017 0.000 3.549 76 S HA -0.200 4.269 4.470 -0.002 0.000 0.366 76 S C 1.439 176.091 174.600 0.087 0.000 1.012 76 S CA 1.401 59.685 58.200 0.141 0.000 1.141 76 S CB -1.219 62.185 63.200 0.339 0.000 0.910 76 S HN 2.681 nan 8.310 nan 0.000 0.471 77 G N -0.931 107.857 108.800 -0.020 0.000 2.168 77 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.263 77 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.263 77 G C -0.137 174.623 174.900 -0.233 0.000 0.977 77 G CA 0.718 45.729 45.100 -0.149 0.000 0.659 77 G HN 0.859 nan 8.290 nan 0.000 0.533 78 Y N -0.952 119.382 120.300 0.056 0.000 2.446 78 Y HA 0.590 5.140 4.550 -0.001 0.000 0.338 78 Y C 0.548 176.486 175.900 0.064 0.000 1.055 78 Y CA -1.063 57.086 58.100 0.083 0.000 1.101 78 Y CB 2.107 40.665 38.460 0.164 0.000 1.221 78 Y HN 0.066 nan 8.280 nan 0.000 0.460 79 V N 4.531 124.593 119.914 0.247 0.000 2.383 79 V HA 0.571 4.690 4.120 -0.002 0.000 0.275 79 V C -0.251 175.949 176.094 0.177 0.000 1.036 79 V CA -0.592 61.805 62.300 0.162 0.000 0.889 79 V CB 0.649 32.542 31.823 0.116 0.000 0.985 79 V HN 0.607 nan 8.190 nan 0.000 0.459 80 V N 2.947 122.944 119.914 0.138 0.000 3.160 80 V HA 0.691 4.810 4.120 -0.002 0.000 0.310 80 V C -0.447 175.709 176.094 0.105 0.000 1.181 80 V CA -0.990 61.390 62.300 0.132 0.000 1.047 80 V CB 2.161 34.073 31.823 0.149 0.000 1.068 80 V HN 0.371 nan 8.190 nan 0.000 0.441 81 V N 2.788 122.757 119.914 0.091 0.000 2.389 81 V HA 0.392 4.511 4.120 -0.002 0.000 0.264 81 V C 1.329 177.492 176.094 0.115 0.000 1.049 81 V CA -0.086 62.275 62.300 0.102 0.000 0.932 81 V CB 0.184 32.014 31.823 0.012 0.000 1.011 81 V HN 0.929 nan 8.190 nan 0.000 0.475 82 R N 2.223 122.813 120.500 0.150 0.000 2.173 82 R HA 0.197 4.537 4.340 -0.002 0.000 0.208 82 R C 0.830 177.207 176.300 0.130 0.000 1.035 82 R CA 0.314 56.482 56.100 0.113 0.000 1.004 82 R CB 0.419 30.768 30.300 0.082 0.000 0.917 82 R HN 0.594 nan 8.270 nan 0.000 0.462 83 S N -0.357 115.453 115.700 0.182 0.000 2.661 83 S HA 0.658 5.127 4.470 -0.002 0.000 0.285 83 S C -2.035 172.673 174.600 0.179 0.000 1.138 83 S CA -0.656 57.633 58.200 0.148 0.000 0.855 83 S CB 1.422 64.681 63.200 0.099 0.000 1.136 83 S HN -0.013 nan 8.310 nan 0.000 0.484 84 L N 1.686 122.999 121.223 0.150 0.000 2.565 84 L HA 0.601 4.940 4.340 -0.002 0.000 0.261 84 L C -1.181 175.754 176.870 0.108 0.000 0.932 84 L CA 0.170 55.090 54.840 0.133 0.000 0.878 84 L CB 2.001 44.190 42.059 0.217 0.000 1.333 84 L HN 0.752 nan 8.230 nan 0.000 0.409 85 T N 3.971 118.492 114.554 -0.054 0.000 2.881 85 T HA 0.652 5.001 4.350 -0.002 0.000 0.290 85 T C -1.088 173.589 174.700 -0.038 0.000 1.000 85 T CA -0.164 61.941 62.100 0.008 0.000 0.978 85 T CB 0.847 69.688 68.868 -0.045 0.000 0.997 85 T HN 0.179 nan 8.240 nan 0.000 0.443 86 F N 2.583 122.677 119.950 0.241 0.000 2.427 86 F HA 0.519 5.045 4.527 -0.001 0.000 0.348 86 F C 0.407 176.378 175.800 0.285 0.000 1.125 86 F CA -0.989 57.178 58.000 0.277 0.000 0.989 86 F CB 1.555 40.738 39.000 0.306 0.000 1.165 86 F HN 0.249 nan 8.300 nan 0.000 0.442 87 K N 2.818 123.413 120.400 0.325 0.000 2.206 87 K HA 0.620 4.939 4.320 -0.002 0.000 0.264 87 K C -0.272 176.460 176.600 0.220 0.000 0.967 87 K CA -0.391 56.032 56.287 0.225 0.000 0.844 87 K CB 1.415 33.977 32.500 0.102 0.000 1.099 87 K HN 0.748 nan 8.250 nan 0.000 0.441 88 T N -0.394 114.275 114.554 0.191 0.000 2.870 88 T HA 0.191 4.540 4.350 -0.002 0.000 0.277 88 T C 1.076 175.757 174.700 -0.033 0.000 1.000 88 T CA -0.668 61.490 62.100 0.097 0.000 0.982 88 T CB 0.712 69.663 68.868 0.138 0.000 1.249 88 T HN 0.686 nan 8.240 nan 0.000 0.589 89 N N 0.153 118.733 118.700 -0.200 0.000 2.520 89 N HA -0.056 4.683 4.740 -0.002 0.000 0.185 89 N C 1.019 176.464 175.510 -0.109 0.000 1.068 89 N CA 0.684 53.610 53.050 -0.207 0.000 0.911 89 N CB -0.192 38.043 38.487 -0.419 0.000 0.961 89 N HN 0.616 nan 8.380 nan 0.000 0.446 90 K N -0.734 119.626 120.400 -0.067 0.000 2.344 90 K HA 0.209 4.528 4.320 -0.002 0.000 0.200 90 K C 0.563 177.132 176.600 -0.051 0.000 1.132 90 K CA 0.176 56.440 56.287 -0.038 0.000 0.935 90 K CB 1.053 33.550 32.500 -0.006 0.000 1.089 90 K HN 0.050 nan 8.250 nan 0.000 0.496 91 K N 0.644 121.004 120.400 -0.067 0.000 2.499 91 K HA 0.268 4.587 4.320 -0.002 0.000 0.277 91 K C -1.432 175.025 176.600 -0.239 0.000 1.025 91 K CA -0.385 55.785 56.287 -0.195 0.000 0.900 91 K CB 2.430 34.738 32.500 -0.321 0.000 1.494 91 K HN -0.185 nan 8.250 nan 0.000 0.442 92 T N 1.610 115.982 114.554 -0.304 0.000 2.824 92 T HA 0.446 4.795 4.350 -0.002 0.000 0.280 92 T C -1.363 173.137 174.700 -0.333 0.000 0.995 92 T CA -0.295 61.693 62.100 -0.187 0.000 1.009 92 T CB 0.270 69.077 68.868 -0.101 0.000 0.955 92 T HN 0.287 nan 8.240 nan 0.000 0.452 93 Y N 1.685 122.050 120.300 0.109 0.000 2.402 93 Y HA 0.639 5.188 4.550 -0.002 0.000 0.332 93 Y C 0.840 176.715 175.900 -0.041 0.000 0.960 93 Y CA -0.415 57.767 58.100 0.136 0.000 1.228 93 Y CB 1.363 40.002 38.460 0.298 0.000 1.120 93 Y HN 1.071 nan 8.280 nan 0.000 0.491 94 G N 2.873 111.481 108.800 -0.320 0.000 2.369 94 G HA2 0.222 4.181 3.960 -0.002 0.000 0.295 94 G HA3 0.222 4.181 3.960 -0.002 0.000 0.295 94 G C -3.220 171.442 174.900 -0.396 0.000 1.298 94 G CA -1.342 43.346 45.100 -0.687 0.000 0.940 94 G HN 0.300 nan 8.290 nan 0.000 0.536 95 P HA 0.660 nan 4.420 nan 0.000 0.276 95 P C -1.488 175.456 177.300 -0.593 0.000 1.252 95 P CA -0.379 62.495 63.100 -0.377 0.000 0.802 95 P CB 0.409 32.000 31.700 -0.181 0.000 1.035 96 Y N -0.336 119.874 120.300 -0.150 0.000 2.350 96 Y HA 0.578 5.127 4.550 -0.002 0.000 0.338 96 Y C 1.106 176.808 175.900 -0.330 0.000 0.961 96 Y CA 0.164 58.001 58.100 -0.439 0.000 1.100 96 Y CB 1.706 39.905 38.460 -0.434 0.000 1.179 96 Y HN 0.905 nan 8.280 nan 0.000 0.454 97 G N 0.324 108.974 108.800 -0.250 0.000 2.582 97 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.222 97 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.222 97 G C -1.558 173.355 174.900 0.020 0.000 1.311 97 G CA -0.857 44.285 45.100 0.069 0.000 0.915 97 G HN 0.607 nan 8.290 nan 0.000 0.528 98 V N 0.807 120.739 119.914 0.029 0.000 2.488 98 V HA 0.526 4.645 4.120 -0.002 0.000 0.277 98 V C 1.301 177.291 176.094 -0.174 0.000 1.046 98 V CA 0.568 62.836 62.300 -0.054 0.000 0.986 98 V CB 1.060 32.859 31.823 -0.039 0.000 0.989 98 V HN 1.507 nan 8.190 nan 0.000 0.475 99 T N 0.700 115.066 114.554 -0.314 0.000 3.477 99 T HA 0.487 4.836 4.350 -0.002 0.000 0.347 99 T C -0.042 174.143 174.700 -0.859 0.000 1.567 99 T CA -0.312 61.327 62.100 -0.768 0.000 1.169 99 T CB 0.137 68.587 68.868 -0.697 0.000 1.196 99 T HN 0.539 nan 8.240 nan 0.000 0.768 100 S N 1.127 116.480 115.700 -0.579 0.000 2.566 100 S HA 0.794 5.263 4.470 -0.002 0.000 0.273 100 S C 0.237 174.923 174.600 0.144 0.000 1.157 100 S CA 0.284 58.383 58.200 -0.169 0.000 0.938 100 S CB 1.116 64.260 63.200 -0.093 0.000 1.087 100 S HN 1.410 nan 8.310 nan 0.000 0.474 101 G N 2.455 111.422 108.800 0.279 0.000 2.204 101 G HA2 0.023 3.982 3.960 -0.002 0.000 0.153 101 G HA3 0.023 3.982 3.960 -0.002 0.000 0.153 101 G C -0.939 174.111 174.900 0.250 0.000 1.295 101 G CA -0.151 45.095 45.100 0.243 0.000 1.257 101 G HN 0.842 nan 8.290 nan 0.000 0.495 102 T N 4.320 118.973 114.554 0.165 0.000 2.779 102 T HA 0.688 5.037 4.350 -0.002 0.000 0.280 102 T C -2.549 172.064 174.700 -0.146 0.000 0.987 102 T CA -0.649 61.464 62.100 0.023 0.000 0.966 102 T CB 2.371 71.260 68.868 0.036 0.000 0.933 102 T HN 0.526 nan 8.240 nan 0.000 0.442 103 P HA 0.506 nan 4.420 nan 0.000 0.281 103 P C -1.162 176.045 177.300 -0.154 0.000 1.249 103 P CA -0.631 62.083 63.100 -0.644 0.000 0.810 103 P CB 0.712 31.966 31.700 -0.743 0.000 1.008 104 F N 0.270 120.080 119.950 -0.233 0.000 2.588 104 F HA 0.707 5.233 4.527 -0.002 0.000 0.310 104 F C -1.221 174.528 175.800 -0.085 0.000 1.082 104 F CA -0.918 57.013 58.000 -0.114 0.000 0.929 104 F CB 2.182 41.148 39.000 -0.057 0.000 1.254 104 F HN 0.323 nan 8.300 nan 0.000 0.455 105 N N 4.013 122.644 118.700 -0.115 0.000 2.367 105 N HA 0.327 5.066 4.740 -0.002 0.000 0.278 105 N C -2.491 173.012 175.510 -0.011 0.000 1.117 105 N CA -0.666 52.266 53.050 -0.197 0.000 0.867 105 N CB 2.316 40.690 38.487 -0.189 0.000 1.649 105 N HN 1.076 nan 8.380 nan 0.000 0.479 106 L N 1.937 123.158 121.223 -0.005 0.000 2.433 106 L HA 0.467 4.806 4.340 -0.002 0.000 0.256 106 L C -2.738 174.150 176.870 0.029 0.000 1.063 106 L CA -1.517 53.346 54.840 0.039 0.000 0.922 106 L CB 1.416 43.522 42.059 0.077 0.000 1.238 106 L HN 0.411 nan 8.230 nan 0.000 0.466 107 P HA 0.293 nan 4.420 nan 0.000 0.281 107 P C -0.568 176.760 177.300 0.046 0.000 1.252 107 P CA 0.026 63.147 63.100 0.033 0.000 0.778 107 P CB 1.052 32.765 31.700 0.021 0.000 0.895 108 I N 2.386 122.997 120.570 0.068 0.000 2.336 108 I HA 0.216 4.385 4.170 -0.002 0.000 0.292 108 I C 1.571 177.732 176.117 0.073 0.000 0.991 108 I CA -0.077 61.266 61.300 0.071 0.000 1.227 108 I CB 1.538 39.595 38.000 0.096 0.000 1.366 108 I HN 0.410 nan 8.210 nan 0.000 0.466 109 E N 4.441 124.674 120.200 0.054 0.000 2.166 109 E HA 0.058 4.407 4.350 -0.002 0.000 0.192 109 E C 0.296 176.928 176.600 0.053 0.000 0.967 109 E CA 0.327 56.758 56.400 0.051 0.000 0.840 109 E CB 0.522 30.242 29.700 0.034 0.000 0.795 109 E HN 0.633 nan 8.360 nan 0.000 0.470 110 N N -0.575 118.152 118.700 0.044 0.000 2.455 110 N HA 0.341 5.080 4.740 -0.002 0.000 0.285 110 N C -0.990 174.536 175.510 0.026 0.000 1.080 110 N CA 0.531 53.600 53.050 0.033 0.000 0.932 110 N CB 1.844 40.343 38.487 0.021 0.000 1.610 110 N HN 0.244 nan 8.380 nan 0.000 0.493 111 G N 1.479 110.289 108.800 0.016 0.000 2.354 111 G HA2 0.132 4.091 3.960 -0.002 0.000 0.582 111 G HA3 0.132 4.091 3.960 -0.002 0.000 0.582 111 G C -2.110 172.804 174.900 0.023 0.000 1.316 111 G CA -0.838 44.270 45.100 0.013 0.000 0.995 111 G HN 0.483 nan 8.290 nan 0.000 0.573 112 L N -0.387 120.855 121.223 0.032 0.000 2.376 112 L HA 0.651 4.990 4.340 -0.002 0.000 0.258 112 L C 0.017 176.935 176.870 0.079 0.000 1.013 112 L CA -1.184 53.693 54.840 0.061 0.000 0.822 112 L CB 2.317 44.401 42.059 0.042 0.000 1.388 112 L HN 0.537 nan 8.230 nan 0.000 0.413 113 I N 2.443 123.080 120.570 0.111 0.000 2.315 113 I HA 0.166 4.335 4.170 -0.002 0.000 0.291 113 I C 0.634 176.807 176.117 0.094 0.000 1.006 113 I CA -0.356 60.987 61.300 0.072 0.000 1.265 113 I CB 1.484 39.525 38.000 0.068 0.000 1.387 113 I HN 0.417 nan 8.210 nan 0.000 0.475 114 V N 2.110 122.072 119.914 0.080 0.000 3.252 114 V HA 0.700 4.819 4.120 -0.002 0.000 0.320 114 V C 0.314 176.467 176.094 0.100 0.000 1.459 114 V CA -0.082 62.293 62.300 0.126 0.000 1.095 114 V CB 0.173 32.046 31.823 0.083 0.000 0.997 114 V HN 0.869 nan 8.190 nan 0.000 0.469 115 G N -0.279 108.545 108.800 0.040 0.000 2.519 115 G HA2 0.609 4.568 3.960 -0.002 0.000 0.292 115 G HA3 0.609 4.568 3.960 -0.002 0.000 0.292 115 G C -1.881 173.076 174.900 0.095 0.000 1.507 115 G CA -0.575 44.524 45.100 -0.002 0.000 0.806 115 G HN 0.105 nan 8.290 nan 0.000 0.523 116 F N 0.039 120.302 119.950 0.522 0.000 2.613 116 F HA 0.801 5.327 4.527 -0.001 0.000 0.314 116 F C 0.163 176.272 175.800 0.515 0.000 1.075 116 F CA -0.734 57.624 58.000 0.596 0.000 0.945 116 F CB 3.130 42.605 39.000 0.790 0.000 1.310 116 F HN 0.681 nan 8.300 nan 0.000 0.467 117 K N 0.539 121.222 120.400 0.471 0.000 2.562 117 K HA 0.912 5.231 4.320 -0.002 0.000 0.267 117 K C -1.018 175.323 176.600 -0.432 0.000 0.938 117 K CA -0.999 55.219 56.287 -0.116 0.000 0.840 117 K CB 2.474 35.019 32.500 0.074 0.000 1.390 117 K HN 0.885 nan 8.250 nan 0.000 0.428 118 G N 0.146 108.183 108.800 -1.272 0.000 2.474 118 G HA2 0.475 4.435 3.960 -0.002 0.000 0.234 118 G HA3 0.475 4.435 3.960 -0.002 0.000 0.234 118 G C -1.637 172.712 174.900 -0.918 0.000 1.204 118 G CA -0.227 44.403 45.100 -0.783 0.000 0.939 118 G HN 0.719 nan 8.290 nan 0.000 0.491 119 S N -0.846 114.393 115.700 -0.768 0.000 2.543 119 S HA 0.679 5.149 4.470 -0.002 0.000 0.273 119 S C -1.522 172.897 174.600 -0.302 0.000 1.152 119 S CA -0.713 57.184 58.200 -0.505 0.000 0.910 119 S CB 0.907 63.610 63.200 -0.828 0.000 1.105 119 S HN 0.753 nan 8.310 nan 0.000 0.465 120 I N 3.672 124.149 120.570 -0.154 0.000 2.582 120 I HA 0.590 4.759 4.170 -0.002 0.000 0.292 120 I C 0.795 176.633 176.117 -0.465 0.000 1.066 120 I CA -0.890 60.272 61.300 -0.230 0.000 1.053 120 I CB 1.882 39.783 38.000 -0.164 0.000 1.241 120 I HN 0.790 nan 8.210 nan 0.000 0.421 121 G N 2.944 111.368 108.800 -0.627 0.000 2.851 121 G HA2 0.117 4.076 3.960 -0.002 0.000 0.208 121 G HA3 0.117 4.076 3.960 -0.002 0.000 0.208 121 G C 0.365 174.644 174.900 -1.035 0.000 1.894 121 G CA 0.358 44.712 45.100 -1.243 0.000 0.732 121 G HN 0.436 nan 8.290 nan 0.000 0.802 122 Y N -0.031 119.713 120.300 -0.927 0.000 2.133 122 Y HA 0.187 4.736 4.550 -0.001 0.000 0.287 122 Y C 1.090 176.388 175.900 -1.002 0.000 1.134 122 Y CA 0.065 57.538 58.100 -1.044 0.000 1.133 122 Y CB 0.016 37.457 38.460 -1.700 0.000 0.987 122 Y HN 0.171 nan 8.280 nan 0.000 0.502 123 W N -1.108 120.208 121.300 0.027 0.000 2.736 123 W HA 0.354 5.013 4.660 -0.002 0.000 0.355 123 W C -0.008 176.429 176.519 -0.137 0.000 1.102 123 W CA -1.822 55.512 57.345 -0.018 0.000 1.164 123 W CB 0.469 29.974 29.460 0.074 0.000 1.422 123 W HN -0.298 nan 8.180 nan 0.000 0.572 124 M N 3.069 122.709 119.600 0.068 0.000 2.427 124 M HA -0.052 4.427 4.480 -0.002 0.000 0.345 124 M C 0.790 177.060 176.300 -0.048 0.000 1.653 124 M CA 0.940 56.194 55.300 -0.077 0.000 1.138 124 M CB 0.272 32.776 32.600 -0.161 0.000 1.995 124 M HN 0.343 nan 8.290 nan 0.000 0.459 125 D N 4.749 125.074 120.400 -0.126 0.000 2.117 125 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 125 D C -0.318 176.016 176.300 0.057 0.000 0.982 125 D CA 1.686 55.657 54.000 -0.049 0.000 0.828 125 D CB 0.062 40.789 40.800 -0.122 0.000 0.967 125 D HN 0.717 nan 8.370 nan 0.000 0.464 126 Y N -1.245 119.058 120.300 0.005 0.000 2.741 126 Y HA 0.468 5.017 4.550 -0.001 0.000 0.339 126 Y C -1.528 174.454 175.900 0.136 0.000 1.226 126 Y CA -2.030 56.094 58.100 0.040 0.000 1.072 126 Y CB 0.582 39.045 38.460 0.005 0.000 1.331 126 Y HN -0.131 nan 8.280 nan 0.000 0.453 127 F N -1.070 118.960 119.950 0.133 0.000 2.741 127 F HA 0.908 5.434 4.527 -0.002 0.000 0.311 127 F C -1.768 174.070 175.800 0.063 0.000 1.149 127 F CA -1.942 56.097 58.000 0.066 0.000 0.930 127 F CB 1.350 40.323 39.000 -0.044 0.000 1.312 127 F HN 0.612 nan 8.300 nan 0.000 0.450 128 S N 1.826 117.490 115.700 -0.060 0.000 2.569 128 S HA 0.840 5.309 4.470 -0.002 0.000 0.280 128 S C -0.977 173.552 174.600 -0.118 0.000 1.111 128 S CA -0.880 57.205 58.200 -0.192 0.000 0.887 128 S CB 2.089 65.218 63.200 -0.118 0.000 1.095 128 S HN 0.675 nan 8.310 nan 0.000 0.476 129 M N 1.898 121.393 119.600 -0.175 0.000 2.528 129 M HA 0.485 4.964 4.480 -0.002 0.000 0.321 129 M C -1.683 174.571 176.300 -0.077 0.000 1.153 129 M CA -0.594 54.636 55.300 -0.116 0.000 0.951 129 M CB 1.362 33.852 32.600 -0.183 0.000 1.705 129 M HN 0.585 nan 8.290 nan 0.000 0.451 130 Y N 2.215 122.429 120.300 -0.144 0.000 2.350 130 Y HA 0.453 5.002 4.550 -0.001 0.000 0.340 130 Y C -0.499 175.352 175.900 -0.081 0.000 1.006 130 Y CA -0.474 57.571 58.100 -0.091 0.000 1.166 130 Y CB 0.541 38.961 38.460 -0.067 0.000 1.168 130 Y HN 0.400 nan 8.280 nan 0.000 0.502 131 L N 2.139 123.395 121.223 0.056 0.000 2.334 131 L HA 0.727 5.066 4.340 -0.002 0.000 0.272 131 L C -0.035 176.858 176.870 0.039 0.000 1.020 131 L CA -0.390 54.471 54.840 0.035 0.000 0.812 131 L CB 1.937 43.995 42.059 -0.001 0.000 1.264 131 L HN 0.638 nan 8.230 nan 0.000 0.439 132 S N 0.418 116.139 115.700 0.034 0.000 2.615 132 S HA 0.705 5.174 4.470 -0.002 0.000 0.268 132 S C -1.423 173.186 174.600 0.014 0.000 1.146 132 S CA -0.442 57.772 58.200 0.024 0.000 0.818 132 S CB 0.879 64.099 63.200 0.032 0.000 1.111 132 S HN 0.288 nan 8.310 nan 0.000 0.465 133 L N 0.000 121.227 121.223 0.006 0.000 2.949 133 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 133 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502