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 1m26_1_G DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY 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 3.402 3.960 -0.931 0.000 0.244 1 G C 0.000 174.927 174.900 0.045 0.000 0.946 1 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 2 K N 0.405 120.850 120.400 0.076 0.000 2.234 2 K HA 0.665 4.426 4.320 -0.931 0.000 0.277 2 K C 0.362 177.026 176.600 0.106 0.000 1.038 2 K CA -0.245 56.137 56.287 0.159 0.000 0.888 2 K CB 1.052 33.720 32.500 0.280 0.000 1.091 2 K HN 0.797 nan 8.250 nan 0.000 0.467 3 A N 4.162 127.034 122.820 0.086 0.000 2.351 3 A HA 0.488 4.250 4.320 -0.931 0.000 0.257 3 A C -0.562 177.104 177.584 0.137 0.000 1.087 3 A CA -0.405 51.652 52.037 0.033 0.000 0.798 3 A CB -0.082 18.934 19.000 0.027 0.000 1.033 3 A HN 0.739 nan 8.150 nan 0.000 0.488 4 F N -0.700 119.210 119.950 -0.067 0.000 2.643 4 F HA 0.790 4.756 4.527 -0.936 0.000 0.314 4 F C -1.095 174.704 175.800 -0.001 0.000 1.096 4 F CA -1.237 56.705 58.000 -0.096 0.000 0.953 4 F CB 1.986 40.677 39.000 -0.514 0.000 1.345 4 F HN 0.398 nan 8.300 nan 0.000 0.468 5 D N 1.264 121.803 120.400 0.233 0.000 2.354 5 D HA 0.194 4.275 4.640 -0.931 0.000 0.230 5 D C -0.512 176.002 176.300 0.357 0.000 1.361 5 D CA -0.250 53.886 54.000 0.227 0.000 0.992 5 D CB 0.991 41.884 40.800 0.155 0.000 1.409 5 D HN 0.582 nan 8.370 nan 0.000 0.573 6 D N 2.061 122.756 120.400 0.492 0.000 2.224 6 D HA 0.198 4.280 4.640 -0.931 0.000 0.205 6 D C 1.389 177.787 176.300 0.163 0.000 0.965 6 D CA 1.593 55.868 54.000 0.458 0.000 0.852 6 D CB 0.086 41.272 40.800 0.644 0.000 0.947 6 D HN 0.757 nan 8.370 nan 0.000 0.494 7 G N 0.075 108.804 108.800 -0.117 0.000 2.627 7 G HA2 0.124 3.525 3.960 -0.931 0.000 0.214 7 G HA3 0.124 3.525 3.960 -0.931 0.000 0.214 7 G C -0.611 173.589 174.900 -1.166 0.000 1.331 7 G CA -0.316 44.408 45.100 -0.626 0.000 0.891 7 G HN 0.521 nan 8.290 nan 0.000 0.539 8 A N -0.795 121.306 122.820 -1.199 0.000 2.325 8 A HA 0.980 4.741 4.320 -0.931 0.000 0.333 8 A C -0.498 176.423 177.584 -1.105 0.000 1.155 8 A CA -0.176 51.297 52.037 -0.940 0.000 0.814 8 A CB 0.948 19.624 19.000 -0.540 0.000 1.206 8 A HN 1.316 nan 8.150 nan 0.000 0.482 9 F N -0.668 119.026 119.950 -0.427 0.000 3.043 9 F HA 0.479 4.450 4.527 -0.926 0.000 0.357 9 F C 1.557 177.278 175.800 -0.132 0.000 1.302 9 F CA -0.147 57.660 58.000 -0.321 0.000 1.069 9 F CB 0.834 39.581 39.000 -0.422 0.000 1.539 9 F HN 0.431 nan 8.300 nan 0.000 0.505 10 T N -0.609 114.052 114.554 0.179 0.000 3.057 10 T HA 0.511 4.302 4.350 -0.931 0.000 0.254 10 T C 0.374 175.200 174.700 0.209 0.000 1.094 10 T CA 0.685 62.873 62.100 0.148 0.000 1.088 10 T CB 0.158 69.115 68.868 0.149 0.000 0.934 10 T HN 0.865 nan 8.240 nan 0.000 0.497 11 G N 0.467 109.398 108.800 0.219 0.000 2.321 11 G HA2 0.481 3.883 3.960 -0.931 0.000 0.296 11 G HA3 0.481 3.883 3.960 -0.931 0.000 0.296 11 G C -2.215 172.784 174.900 0.165 0.000 1.287 11 G CA -0.996 44.264 45.100 0.267 0.000 0.846 11 G HN 0.174 nan 8.290 nan 0.000 0.508 12 I N 0.335 120.988 120.570 0.138 0.000 2.498 12 I HA 0.454 4.066 4.170 -0.931 0.000 0.290 12 I C 0.708 176.754 176.117 -0.118 0.000 1.032 12 I CA -0.742 60.554 61.300 -0.006 0.000 1.073 12 I CB 2.429 40.485 38.000 0.094 0.000 1.251 12 I HN 0.650 nan 8.210 nan 0.000 0.426 13 R N 2.387 122.721 120.500 -0.277 0.000 2.221 13 R HA 0.239 4.021 4.340 -0.931 0.000 0.195 13 R C 0.160 176.349 176.300 -0.185 0.000 0.956 13 R CA 0.260 56.226 56.100 -0.222 0.000 1.064 13 R CB 0.982 31.091 30.300 -0.319 0.000 1.049 13 R HN 0.632 nan 8.270 nan 0.000 0.534 14 E N 0.472 120.505 120.200 -0.277 0.000 2.363 14 E HA 0.331 4.122 4.350 -0.931 0.000 0.281 14 E C -1.555 174.792 176.600 -0.421 0.000 0.953 14 E CA -0.494 55.721 56.400 -0.308 0.000 0.778 14 E CB 1.815 31.361 29.700 -0.257 0.000 1.220 14 E HN -0.046 nan 8.360 nan 0.000 0.431 15 I N 3.295 123.587 120.570 -0.464 0.000 2.436 15 I HA 0.372 3.983 4.170 -0.931 0.000 0.289 15 I C -0.739 175.077 176.117 -0.502 0.000 1.010 15 I CA -0.914 60.032 61.300 -0.589 0.000 1.098 15 I CB 1.742 39.314 38.000 -0.713 0.000 1.266 15 I HN 0.335 nan 8.210 nan 0.000 0.434 16 N N 7.873 126.258 118.700 -0.525 0.000 2.479 16 N HA 0.564 4.745 4.740 -0.931 0.000 0.261 16 N C -1.134 174.150 175.510 -0.376 0.000 0.979 16 N CA -0.429 52.389 53.050 -0.387 0.000 0.930 16 N CB 2.320 40.610 38.487 -0.329 0.000 1.172 16 N HN 0.400 nan 8.380 nan 0.000 0.499 17 L N -0.457 120.615 121.223 -0.251 0.000 2.303 17 L HA 0.848 4.630 4.340 -0.931 0.000 0.256 17 L C 0.061 176.892 176.870 -0.065 0.000 1.034 17 L CA -0.897 53.873 54.840 -0.117 0.000 0.832 17 L CB 1.667 43.755 42.059 0.048 0.000 1.403 17 L HN 0.340 nan 8.230 nan 0.000 0.419 18 S N -0.462 115.220 115.700 -0.030 0.000 2.570 18 S HA 0.903 4.815 4.470 -0.931 0.000 0.286 18 S C -1.080 173.599 174.600 0.131 0.000 1.099 18 S CA -0.484 57.724 58.200 0.014 0.000 0.913 18 S CB 1.554 64.713 63.200 -0.068 0.000 1.085 18 S HN 1.255 nan 8.310 nan 0.000 0.480 19 Y N -0.417 119.986 120.300 0.171 0.000 2.655 19 Y HA 0.744 4.735 4.550 -0.932 0.000 0.336 19 Y C -1.424 174.746 175.900 0.450 0.000 1.154 19 Y CA -1.131 57.152 58.100 0.305 0.000 1.055 19 Y CB 1.242 39.833 38.460 0.217 0.000 1.295 19 Y HN 0.742 nan 8.280 nan 0.000 0.465 20 N N 1.593 120.563 118.700 0.451 0.000 2.461 20 N HA 0.168 4.349 4.740 -0.931 0.000 0.284 20 N C -0.298 175.371 175.510 0.265 0.000 1.049 20 N CA -0.627 52.535 53.050 0.186 0.000 0.889 20 N CB 1.967 40.527 38.487 0.122 0.000 1.365 20 N HN 0.956 nan 8.380 nan 0.000 0.499 21 K N 1.691 122.230 120.400 0.231 0.000 2.585 21 K HA -0.022 3.739 4.320 -0.931 0.000 0.194 21 K C 0.077 176.737 176.600 0.100 0.000 1.037 21 K CA 1.123 57.546 56.287 0.228 0.000 0.964 21 K CB 0.338 32.960 32.500 0.204 0.000 0.787 21 K HN 0.420 nan 8.250 nan 0.000 0.488 22 E N 0.698 120.936 120.200 0.063 0.000 2.465 22 E HA 0.004 3.796 4.350 -0.931 0.000 0.209 22 E C 1.276 177.858 176.600 -0.029 0.000 0.951 22 E CA 1.099 57.505 56.400 0.011 0.000 0.997 22 E CB 0.978 30.677 29.700 -0.000 0.000 1.025 22 E HN 0.572 nan 8.360 nan 0.000 0.500 23 T N -1.552 112.988 114.554 -0.023 0.000 3.257 23 T HA 0.704 4.495 4.350 -0.931 0.000 0.176 23 T C 0.720 175.288 174.700 -0.220 0.000 0.892 23 T CA 0.379 62.362 62.100 -0.195 0.000 1.147 23 T CB 0.508 69.248 68.868 -0.215 0.000 1.840 23 T HN 0.099 nan 8.240 nan 0.000 0.375 24 A N -0.143 122.606 122.820 -0.120 0.000 2.594 24 A HA 0.653 4.414 4.320 -0.931 0.000 0.307 24 A C -1.426 176.351 177.584 0.321 0.000 1.203 24 A CA -0.896 51.155 52.037 0.023 0.000 0.644 24 A CB 0.164 19.058 19.000 -0.176 0.000 1.349 24 A HN 0.503 nan 8.150 nan 0.000 0.510 25 I N 1.404 122.126 120.570 0.254 0.000 2.588 25 I HA 0.335 3.946 4.170 -0.931 0.000 0.283 25 I C 1.253 177.424 176.117 0.089 0.000 1.119 25 I CA 1.148 62.569 61.300 0.201 0.000 1.419 25 I CB 0.252 38.319 38.000 0.111 0.000 1.394 25 I HN 0.871 nan 8.210 nan 0.000 0.562 26 G N 5.884 114.494 108.800 -0.316 0.000 2.529 26 G HA2 0.086 3.488 3.960 -0.931 0.000 0.220 26 G HA3 0.086 3.488 3.960 -0.931 0.000 0.220 26 G C 0.010 174.617 174.900 -0.488 0.000 1.976 26 G CA -0.139 44.418 45.100 -0.905 0.000 0.789 26 G HN 0.563 nan 8.290 nan 0.000 0.695 27 D N 0.013 120.128 120.400 -0.475 0.000 2.339 27 D HA 0.428 4.509 4.640 -0.931 0.000 0.245 27 D C -1.435 174.830 176.300 -0.059 0.000 1.115 27 D CA 0.425 54.293 54.000 -0.220 0.000 0.917 27 D CB 2.130 42.812 40.800 -0.197 0.000 1.192 27 D HN 0.016 nan 8.370 nan 0.000 0.428 28 F N 1.194 120.993 119.950 -0.252 0.000 2.607 28 F HA 0.177 4.148 4.527 -0.927 0.000 0.322 28 F C -1.171 174.461 175.800 -0.280 0.000 1.176 28 F CA -0.516 57.326 58.000 -0.265 0.000 0.977 28 F CB 1.570 40.408 39.000 -0.270 0.000 1.242 28 F HN 0.047 nan 8.300 nan 0.000 0.465 29 Q N 5.147 124.451 119.800 -0.826 0.000 2.379 29 Q HA 0.715 4.497 4.340 -0.931 0.000 0.278 29 Q C -2.219 173.289 176.000 -0.820 0.000 1.068 29 Q CA -0.663 54.734 55.803 -0.676 0.000 0.816 29 Q CB 2.916 31.377 28.738 -0.463 0.000 1.387 29 Q HN 0.559 nan 8.270 nan 0.000 0.413 30 V N 2.155 121.676 119.914 -0.656 0.000 2.709 30 V HA 0.482 4.044 4.120 -0.931 0.000 0.308 30 V C -0.457 175.236 176.094 -0.669 0.000 1.062 30 V CA -0.824 61.019 62.300 -0.763 0.000 0.901 30 V CB 2.154 33.386 31.823 -0.986 0.000 1.003 30 V HN 0.582 nan 8.190 nan 0.000 0.425 31 V N 5.158 124.719 119.914 -0.588 0.000 2.318 31 V HA 0.411 3.973 4.120 -0.931 0.000 0.271 31 V C -0.537 175.273 176.094 -0.473 0.000 1.030 31 V CA -0.448 61.606 62.300 -0.409 0.000 0.844 31 V CB 0.309 31.952 31.823 -0.300 0.000 1.015 31 V HN 0.723 nan 8.190 nan 0.000 0.460 32 Y N 2.133 122.256 120.300 -0.295 0.000 2.340 32 Y HA 0.454 4.417 4.550 -0.978 0.000 0.327 32 Y C 0.519 176.229 175.900 -0.317 0.000 1.321 32 Y CA -0.616 57.266 58.100 -0.363 0.000 1.433 32 Y CB 0.754 38.762 38.460 -0.753 0.000 1.373 32 Y HN 0.594 nan 8.280 nan 0.000 0.538 33 D N 0.461 120.782 120.400 -0.133 0.000 2.192 33 D HA 0.390 4.472 4.640 -0.931 0.000 0.246 33 D C -1.790 174.530 176.300 0.033 0.000 1.042 33 D CA -0.477 53.390 54.000 -0.221 0.000 0.847 33 D CB 1.149 41.583 40.800 -0.609 0.000 1.186 33 D HN 0.333 nan 8.370 nan 0.000 0.461 34 L N 3.955 125.234 121.223 0.093 0.000 2.401 34 L HA 0.451 4.233 4.340 -0.931 0.000 0.263 34 L C -0.677 176.261 176.870 0.114 0.000 1.004 34 L CA -0.272 54.663 54.840 0.158 0.000 0.881 34 L CB -0.092 42.114 42.059 0.245 0.000 1.219 34 L HN 0.683 nan 8.230 nan 0.000 0.441 35 N N 3.975 122.738 118.700 0.105 0.000 2.714 35 N HA -0.202 3.979 4.740 -0.931 0.000 0.252 35 N C 0.962 176.535 175.510 0.105 0.000 1.014 35 N CA 0.861 53.969 53.050 0.098 0.000 0.735 35 N CB -0.989 37.539 38.487 0.070 0.000 0.924 35 N HN 1.159 nan 8.380 nan 0.000 0.540 36 G N -2.461 106.419 108.800 0.134 0.000 2.213 36 G HA2 -0.284 3.117 3.960 -0.931 0.000 0.236 36 G HA3 -0.284 3.117 3.960 -0.931 0.000 0.236 36 G C 0.014 174.970 174.900 0.093 0.000 0.991 36 G CA 0.226 45.410 45.100 0.141 0.000 0.629 36 G HN 0.486 nan 8.290 nan 0.000 0.517 37 S N 1.941 117.681 115.700 0.067 0.000 2.501 37 S HA 0.669 4.581 4.470 -0.931 0.000 0.301 37 S C -2.679 171.932 174.600 0.018 0.000 1.096 37 S CA -1.071 57.156 58.200 0.044 0.000 1.063 37 S CB 2.556 65.791 63.200 0.059 0.000 1.042 37 S HN 0.137 nan 8.310 nan 0.000 0.494 38 P HA 0.164 nan 4.420 nan 0.000 0.271 38 P C -1.379 175.924 177.300 0.004 0.000 1.216 38 P CA -0.067 62.999 63.100 -0.056 0.000 0.771 38 P CB 0.153 31.804 31.700 -0.081 0.000 0.864 39 Y N 3.832 124.058 120.300 -0.123 0.000 2.345 39 Y HA 0.364 4.348 4.550 -0.944 0.000 0.331 39 Y C -0.739 175.076 175.900 -0.142 0.000 0.959 39 Y CA -0.954 57.088 58.100 -0.098 0.000 1.204 39 Y CB 1.014 39.416 38.460 -0.096 0.000 1.135 39 Y HN 0.026 nan 8.280 nan 0.000 0.477 40 V N 7.354 127.046 119.914 -0.369 0.000 2.370 40 V HA 0.297 3.859 4.120 -0.931 0.000 0.257 40 V C 0.993 176.938 176.094 -0.248 0.000 1.064 40 V CA 0.073 62.206 62.300 -0.278 0.000 0.975 40 V CB -0.029 31.636 31.823 -0.264 0.000 1.067 40 V HN 0.987 nan 8.190 nan 0.000 0.485 41 G N 3.710 112.480 108.800 -0.050 0.000 2.569 41 G HA2 0.280 3.682 3.960 -0.931 0.000 0.249 41 G HA3 0.280 3.682 3.960 -0.931 0.000 0.249 41 G C -0.122 174.715 174.900 -0.106 0.000 1.216 41 G CA -0.316 44.843 45.100 0.098 0.000 0.845 41 G HN 0.728 nan 8.290 nan 0.000 0.568 42 Q N -0.145 119.599 119.800 -0.093 0.000 2.361 42 Q HA -0.006 3.776 4.340 -0.931 0.000 0.276 42 Q C -0.052 175.575 176.000 -0.622 0.000 1.022 42 Q CA -0.387 55.248 55.803 -0.280 0.000 0.898 42 Q CB 0.379 29.016 28.738 -0.169 0.000 1.246 42 Q HN 0.516 nan 8.270 nan 0.000 0.410 43 N N 2.458 120.879 118.700 -0.465 0.000 2.406 43 N HA 0.035 4.216 4.740 -0.931 0.000 0.251 43 N C -1.437 173.786 175.510 -0.479 0.000 1.069 43 N CA -0.094 52.681 53.050 -0.458 0.000 0.947 43 N CB 0.446 38.774 38.487 -0.266 0.000 1.111 43 N HN 0.463 nan 8.380 nan 0.000 0.497 44 H N 2.336 121.262 119.070 -0.239 0.000 2.911 44 H HA 0.256 4.251 4.556 -0.935 0.000 0.273 44 H C 0.487 175.706 175.328 -0.180 0.000 1.157 44 H CA -0.266 55.631 56.048 -0.252 0.000 1.402 44 H CB -0.171 29.236 29.762 -0.593 0.000 1.463 44 H HN 0.550 nan 8.280 nan 0.000 0.475 45 K N 2.114 122.498 120.400 -0.026 0.000 2.095 45 K HA 0.411 4.173 4.320 -0.931 0.000 0.252 45 K C 0.602 177.190 176.600 -0.021 0.000 0.977 45 K CA -0.749 55.517 56.287 -0.034 0.000 0.900 45 K CB 1.379 33.885 32.500 0.011 0.000 1.060 45 K HN 0.590 nan 8.250 nan 0.000 0.449 46 S N -0.128 115.530 115.700 -0.071 0.000 2.593 46 S HA 0.385 4.297 4.470 -0.931 0.000 0.269 46 S C 0.634 175.325 174.600 0.152 0.000 1.334 46 S CA -0.508 57.635 58.200 -0.094 0.000 1.015 46 S CB -0.072 63.069 63.200 -0.098 0.000 0.912 46 S HN 0.431 nan 8.310 nan 0.000 0.541 47 F N 2.012 121.977 119.950 0.024 0.000 2.502 47 F HA 0.223 4.192 4.527 -0.930 0.000 0.298 47 F C 1.008 176.853 175.800 0.075 0.000 1.111 47 F CA -0.184 57.845 58.000 0.049 0.000 1.445 47 F CB -1.041 37.993 39.000 0.057 0.000 1.081 47 F HN 0.517 nan 8.300 nan 0.000 0.558 48 I N -3.128 117.600 120.570 0.264 0.000 3.170 48 I HA 0.688 4.299 4.170 -0.931 0.000 0.312 48 I C 0.059 176.296 176.117 0.201 0.000 1.085 48 I CA -0.814 60.569 61.300 0.138 0.000 0.999 48 I CB 1.890 39.860 38.000 -0.051 0.000 1.233 48 I HN -0.204 nan 8.210 nan 0.000 0.467 49 T N -1.318 113.268 114.554 0.053 0.000 2.804 49 T HA 0.715 4.506 4.350 -0.931 0.000 0.272 49 T C 0.663 175.244 174.700 -0.199 0.000 0.986 49 T CA -0.311 61.821 62.100 0.053 0.000 0.999 49 T CB 0.984 69.853 68.868 0.001 0.000 1.307 49 T HN 1.578 nan 8.240 nan 0.000 0.586 50 G N -0.340 108.367 108.800 -0.155 0.000 2.144 50 G HA2 -0.145 3.257 3.960 -0.931 0.000 0.218 50 G HA3 -0.145 3.257 3.960 -0.931 0.000 0.218 50 G C -0.218 174.480 174.900 -0.337 0.000 0.988 50 G CA -0.588 44.357 45.100 -0.259 0.000 0.659 50 G HN 0.542 nan 8.290 nan 0.000 0.522 51 F N 1.233 121.159 119.950 -0.040 0.000 2.377 51 F HA 0.624 4.595 4.527 -0.927 0.000 0.328 51 F C 1.088 176.796 175.800 -0.154 0.000 1.094 51 F CA -0.220 57.731 58.000 -0.080 0.000 1.093 51 F CB 1.430 40.412 39.000 -0.029 0.000 1.214 51 F HN -0.084 nan 8.300 nan 0.000 0.518 52 T N 4.637 119.131 114.554 -0.099 0.000 2.744 52 T HA 0.293 4.085 4.350 -0.931 0.000 0.291 52 T C -2.498 172.118 174.700 -0.141 0.000 0.957 52 T CA -1.252 60.713 62.100 -0.225 0.000 1.002 52 T CB 0.915 69.473 68.868 -0.517 0.000 0.919 52 T HN 0.240 nan 8.240 nan 0.000 0.468 53 P HA 0.474 nan 4.420 nan 0.000 0.281 53 P C -1.157 176.130 177.300 -0.021 0.000 1.249 53 P CA -0.487 62.593 63.100 -0.034 0.000 0.810 53 P CB 1.142 32.816 31.700 -0.043 0.000 1.008 54 V N 2.368 122.241 119.914 -0.068 0.000 2.760 54 V HA 0.418 3.980 4.120 -0.931 0.000 0.309 54 V C -0.038 175.945 176.094 -0.186 0.000 1.077 54 V CA -0.645 61.575 62.300 -0.134 0.000 0.910 54 V CB 2.243 33.853 31.823 -0.355 0.000 1.008 54 V HN 0.532 nan 8.190 nan 0.000 0.424 55 K N 4.392 124.703 120.400 -0.147 0.000 2.394 55 K HA 0.652 4.413 4.320 -0.931 0.000 0.260 55 K C -1.350 175.150 176.600 -0.167 0.000 0.967 55 K CA -0.577 55.609 56.287 -0.168 0.000 0.855 55 K CB 1.280 33.707 32.500 -0.122 0.000 1.101 55 K HN 0.690 nan 8.250 nan 0.000 0.433 56 I N 3.633 124.043 120.570 -0.268 0.000 2.347 56 I HA 0.122 3.734 4.170 -0.931 0.000 0.283 56 I C -0.472 175.436 176.117 -0.349 0.000 1.058 56 I CA -0.437 60.645 61.300 -0.364 0.000 1.202 56 I CB 1.609 39.283 38.000 -0.543 0.000 1.386 56 I HN 0.465 nan 8.210 nan 0.000 0.475 57 S N 7.395 122.963 115.700 -0.219 0.000 2.404 57 S HA 0.482 4.394 4.470 -0.931 0.000 0.309 57 S C 0.044 174.586 174.600 -0.097 0.000 1.076 57 S CA -0.590 57.525 58.200 -0.142 0.000 1.095 57 S CB 0.370 63.531 63.200 -0.066 0.000 0.972 57 S HN 0.371 nan 8.310 nan 0.000 0.484 58 L N 2.298 123.461 121.223 -0.099 0.000 2.375 58 L HA 0.328 4.110 4.340 -0.931 0.000 0.271 58 L C 0.668 177.594 176.870 0.093 0.000 1.107 58 L CA -0.671 54.170 54.840 0.003 0.000 0.806 58 L CB 0.469 42.541 42.059 0.022 0.000 1.146 58 L HN 0.442 nan 8.230 nan 0.000 0.447 59 D N 1.998 122.469 120.400 0.118 0.000 2.801 59 D HA 0.042 4.124 4.640 -0.931 0.000 0.232 59 D C -0.201 176.184 176.300 0.142 0.000 1.128 59 D CA -0.303 53.767 54.000 0.116 0.000 1.003 59 D CB -0.432 40.420 40.800 0.087 0.000 1.110 59 D HN 0.183 nan 8.370 nan 0.000 0.477 60 F N 1.797 121.774 119.950 0.045 0.000 2.572 60 F HA 0.197 4.772 4.527 0.081 0.000 0.370 60 F C -1.236 174.597 175.800 0.056 0.000 1.103 60 F CA -1.495 56.541 58.000 0.061 0.000 1.286 60 F CB 0.955 39.979 39.000 0.040 0.000 1.105 60 F HN 0.196 nan 8.300 nan 0.000 0.583 61 P HA -0.052 nan 4.420 nan 0.000 0.230 61 P C 1.466 178.603 177.300 -0.271 0.000 1.168 61 P CA 1.233 63.816 63.100 -0.863 0.000 0.793 61 P CB -0.016 31.301 31.700 -0.638 0.000 0.851 62 S N -0.816 114.827 115.700 -0.096 0.000 2.402 62 S HA -0.116 3.796 4.470 -0.931 0.000 0.229 62 S C 0.938 175.620 174.600 0.136 0.000 1.021 62 S CA 0.319 58.540 58.200 0.035 0.000 0.974 62 S CB -0.725 62.490 63.200 0.024 0.000 0.800 62 S HN 0.273 nan 8.310 nan 0.000 0.484 63 E N 0.278 120.552 120.200 0.123 0.000 2.175 63 E HA 0.506 4.298 4.350 -0.931 0.000 0.278 63 E C -1.335 175.409 176.600 0.240 0.000 0.969 63 E CA -1.092 55.378 56.400 0.117 0.000 0.796 63 E CB 0.895 30.659 29.700 0.105 0.000 1.104 63 E HN 0.571 nan 8.360 nan 0.000 0.395 64 Y N 1.392 121.764 120.300 0.119 0.000 2.571 64 Y HA 0.470 4.447 4.550 -0.955 0.000 0.341 64 Y C -0.919 175.082 175.900 0.168 0.000 1.076 64 Y CA -1.386 56.803 58.100 0.147 0.000 1.029 64 Y CB 0.442 38.979 38.460 0.128 0.000 1.308 64 Y HN 0.313 nan 8.280 nan 0.000 0.461 65 I N 3.570 124.326 120.570 0.309 0.000 2.618 65 I HA 0.081 3.693 4.170 -0.931 0.000 0.284 65 I C 0.651 176.940 176.117 0.286 0.000 1.146 65 I CA 0.496 61.965 61.300 0.283 0.000 1.425 65 I CB 0.867 39.091 38.000 0.374 0.000 1.383 65 I HN 0.850 nan 8.210 nan 0.000 0.562 66 M N 4.186 123.897 119.600 0.186 0.000 2.379 66 M HA 0.235 4.156 4.480 -0.931 0.000 0.265 66 M C 0.267 176.664 176.300 0.163 0.000 1.095 66 M CA 0.432 55.835 55.300 0.171 0.000 1.075 66 M CB 0.667 33.310 32.600 0.071 0.000 1.443 66 M HN 0.566 nan 8.290 nan 0.000 0.519 67 E N 0.698 121.004 120.200 0.176 0.000 2.347 67 E HA 0.403 4.195 4.350 -0.931 0.000 0.285 67 E C -1.841 174.858 176.600 0.165 0.000 0.925 67 E CA -0.400 56.086 56.400 0.145 0.000 0.779 67 E CB 2.748 32.495 29.700 0.078 0.000 1.233 67 E HN -0.126 nan 8.360 nan 0.000 0.414 68 V N 3.102 123.110 119.914 0.158 0.000 2.495 68 V HA 0.614 4.175 4.120 -0.931 0.000 0.298 68 V C -0.259 175.825 176.094 -0.017 0.000 1.031 68 V CA -0.363 62.001 62.300 0.107 0.000 0.871 68 V CB 1.431 33.453 31.823 0.332 0.000 0.988 68 V HN 0.738 nan 8.190 nan 0.000 0.432 69 S N 2.825 118.382 115.700 -0.238 0.000 2.651 69 S HA 1.032 4.943 4.470 -0.931 0.000 0.279 69 S C -0.351 173.792 174.600 -0.761 0.000 1.148 69 S CA -0.103 57.790 58.200 -0.512 0.000 0.837 69 S CB 2.418 65.398 63.200 -0.366 0.000 1.138 69 S HN 1.485 nan 8.310 nan 0.000 0.478 70 G N -0.405 107.622 108.800 -1.288 0.000 2.427 70 G HA2 0.535 3.937 3.960 -0.931 0.000 0.306 70 G HA3 0.535 3.937 3.960 -0.931 0.000 0.306 70 G C -2.610 171.897 174.900 -0.655 0.000 1.280 70 G CA -0.655 43.972 45.100 -0.787 0.000 0.837 70 G HN 0.641 nan 8.290 nan 0.000 0.482 71 Y N 0.094 120.367 120.300 -0.045 0.000 2.462 71 Y HA 0.659 4.650 4.550 -0.932 0.000 0.346 71 Y C 0.504 176.579 175.900 0.293 0.000 0.976 71 Y CA -0.377 57.798 58.100 0.125 0.000 1.044 71 Y CB 2.736 41.216 38.460 0.033 0.000 1.230 71 Y HN 0.704 nan 8.280 nan 0.000 0.455 72 T N -0.348 114.458 114.554 0.419 0.000 2.855 72 T HA 0.942 4.734 4.350 -0.931 0.000 0.281 72 T C -0.088 174.735 174.700 0.205 0.000 1.007 72 T CA -0.580 61.690 62.100 0.283 0.000 1.009 72 T CB 1.756 70.739 68.868 0.191 0.000 0.983 72 T HN 0.964 nan 8.240 nan 0.000 0.455 73 G N 1.172 110.060 108.800 0.146 0.000 2.600 73 G HA2 0.486 3.887 3.960 -0.931 0.000 0.293 73 G HA3 0.486 3.887 3.960 -0.931 0.000 0.293 73 G C -1.692 173.250 174.900 0.070 0.000 1.408 73 G CA -1.152 44.006 45.100 0.098 0.000 0.782 73 G HN 0.894 nan 8.290 nan 0.000 0.482 74 N N -0.808 117.919 118.700 0.044 0.000 2.419 74 N HA 0.523 4.704 4.740 -0.931 0.000 0.264 74 N C -0.863 174.643 175.510 -0.007 0.000 1.031 74 N CA -0.206 52.867 53.050 0.039 0.000 0.951 74 N CB 1.526 40.032 38.487 0.030 0.000 1.101 74 N HN 0.266 nan 8.380 nan 0.000 0.488 75 V N 2.876 122.786 119.914 -0.007 0.000 2.447 75 V HA 0.307 3.869 4.120 -0.931 0.000 0.292 75 V C 0.179 176.312 176.094 0.065 0.000 1.021 75 V CA -0.733 61.486 62.300 -0.134 0.000 0.850 75 V CB 1.086 32.581 31.823 -0.546 0.000 1.005 75 V HN 0.934 nan 8.190 nan 0.000 0.426 76 S N 3.696 119.447 115.700 0.085 0.000 3.587 76 S HA -0.208 3.704 4.470 -0.931 0.000 0.337 76 S C 1.409 176.061 174.600 0.087 0.000 1.119 76 S CA 1.632 59.949 58.200 0.195 0.000 0.976 76 S CB -1.250 62.221 63.200 0.452 0.000 0.922 76 S HN 2.239 nan 8.310 nan 0.000 0.503 77 G N -1.588 107.197 108.800 -0.026 0.000 2.176 77 G HA2 -0.290 3.112 3.960 -0.931 0.000 0.232 77 G HA3 -0.290 3.112 3.960 -0.931 0.000 0.232 77 G C -0.277 174.432 174.900 -0.319 0.000 0.986 77 G CA 0.195 45.165 45.100 -0.217 0.000 0.643 77 G HN 0.692 nan 8.290 nan 0.000 0.522 78 Y N -0.395 120.010 120.300 0.173 0.000 2.429 78 Y HA 0.618 4.610 4.550 -0.930 0.000 0.342 78 Y C 0.484 176.466 175.900 0.138 0.000 1.004 78 Y CA -1.154 57.057 58.100 0.184 0.000 1.075 78 Y CB 2.163 40.803 38.460 0.300 0.000 1.214 78 Y HN 0.047 nan 8.280 nan 0.000 0.455 79 V N 4.920 125.005 119.914 0.285 0.000 2.408 79 V HA 0.504 4.065 4.120 -0.931 0.000 0.267 79 V C -0.077 176.151 176.094 0.223 0.000 1.047 79 V CA -0.425 61.991 62.300 0.193 0.000 0.937 79 V CB 0.300 32.208 31.823 0.141 0.000 0.999 79 V HN 0.637 nan 8.190 nan 0.000 0.472 80 V N 3.228 123.257 119.914 0.192 0.000 3.167 80 V HA 0.665 4.226 4.120 -0.931 0.000 0.310 80 V C -0.431 175.769 176.094 0.177 0.000 1.207 80 V CA -1.005 61.416 62.300 0.202 0.000 1.059 80 V CB 2.141 34.113 31.823 0.249 0.000 1.079 80 V HN 0.303 nan 8.190 nan 0.000 0.446 81 V N 2.399 122.430 119.914 0.194 0.000 2.405 81 V HA 0.374 3.935 4.120 -0.931 0.000 0.264 81 V C 1.373 177.579 176.094 0.186 0.000 1.048 81 V CA -0.024 62.416 62.300 0.233 0.000 0.966 81 V CB 0.153 32.118 31.823 0.237 0.000 1.015 81 V HN 0.908 nan 8.190 nan 0.000 0.477 82 R N 2.316 122.927 120.500 0.184 0.000 2.173 82 R HA 0.174 3.955 4.340 -0.931 0.000 0.208 82 R C 0.794 177.169 176.300 0.125 0.000 1.035 82 R CA 0.390 56.556 56.100 0.111 0.000 1.004 82 R CB 0.421 30.759 30.300 0.063 0.000 0.917 82 R HN 0.590 nan 8.270 nan 0.000 0.462 83 S N -0.141 115.663 115.700 0.172 0.000 2.564 83 S HA 0.616 4.527 4.470 -0.931 0.000 0.274 83 S C -1.583 173.074 174.600 0.095 0.000 1.124 83 S CA -0.718 57.553 58.200 0.118 0.000 0.869 83 S CB 1.343 64.607 63.200 0.106 0.000 1.105 83 S HN 0.051 nan 8.310 nan 0.000 0.472 84 L N 2.248 123.480 121.223 0.014 0.000 2.472 84 L HA 0.604 4.386 4.340 -0.931 0.000 0.260 84 L C -1.147 175.604 176.870 -0.198 0.000 0.963 84 L CA -0.516 54.252 54.840 -0.121 0.000 0.829 84 L CB 2.712 44.718 42.059 -0.088 0.000 1.348 84 L HN 0.700 nan 8.230 nan 0.000 0.408 85 T N 2.096 116.419 114.554 -0.384 0.000 2.921 85 T HA 0.597 4.389 4.350 -0.931 0.000 0.297 85 T C -1.097 173.387 174.700 -0.359 0.000 1.013 85 T CA -0.363 61.570 62.100 -0.278 0.000 0.990 85 T CB 1.220 69.969 68.868 -0.199 0.000 1.023 85 T HN 0.135 nan 8.240 nan 0.000 0.447 86 F N 2.269 122.321 119.950 0.170 0.000 2.449 86 F HA 0.561 4.543 4.527 -0.910 0.000 0.342 86 F C 0.418 176.359 175.800 0.236 0.000 1.127 86 F CA -0.963 57.173 58.000 0.227 0.000 0.975 86 F CB 1.667 40.827 39.000 0.265 0.000 1.146 86 F HN 0.205 nan 8.300 nan 0.000 0.444 87 K N 2.608 123.194 120.400 0.311 0.000 2.274 87 K HA 0.574 4.336 4.320 -0.931 0.000 0.262 87 K C -0.278 176.440 176.600 0.197 0.000 0.961 87 K CA -0.388 56.019 56.287 0.200 0.000 0.833 87 K CB 1.345 33.898 32.500 0.088 0.000 1.102 87 K HN 0.825 nan 8.250 nan 0.000 0.436 88 T N -0.494 114.157 114.554 0.162 0.000 2.844 88 T HA 0.203 3.995 4.350 -0.931 0.000 0.274 88 T C 1.029 175.684 174.700 -0.075 0.000 0.991 88 T CA -0.707 61.426 62.100 0.055 0.000 0.983 88 T CB 0.708 69.662 68.868 0.142 0.000 1.310 88 T HN 0.654 nan 8.240 nan 0.000 0.596 89 N N -0.162 118.394 118.700 -0.240 0.000 2.515 89 N HA 0.017 4.198 4.740 -0.931 0.000 0.185 89 N C 0.950 176.398 175.510 -0.104 0.000 1.109 89 N CA 0.328 53.245 53.050 -0.220 0.000 0.903 89 N CB -0.044 38.207 38.487 -0.392 0.000 0.969 89 N HN 0.631 nan 8.380 nan 0.000 0.450 90 K N -0.507 119.857 120.400 -0.059 0.000 2.403 90 K HA 0.245 4.007 4.320 -0.931 0.000 0.199 90 K C 0.156 176.728 176.600 -0.047 0.000 1.199 90 K CA 0.438 56.708 56.287 -0.028 0.000 0.924 90 K CB 0.907 33.413 32.500 0.010 0.000 1.137 90 K HN 0.028 nan 8.250 nan 0.000 0.510 91 K N -0.006 120.356 120.400 -0.063 0.000 2.499 91 K HA 0.333 4.095 4.320 -0.931 0.000 0.277 91 K C -1.286 175.171 176.600 -0.238 0.000 1.025 91 K CA -0.680 55.481 56.287 -0.210 0.000 0.900 91 K CB 2.284 34.538 32.500 -0.409 0.000 1.494 91 K HN -0.262 nan 8.250 nan 0.000 0.442 92 T N 1.594 115.950 114.554 -0.329 0.000 2.786 92 T HA 0.403 4.194 4.350 -0.931 0.000 0.283 92 T C -1.433 173.079 174.700 -0.315 0.000 0.992 92 T CA -0.522 61.461 62.100 -0.194 0.000 0.954 92 T CB 0.097 68.895 68.868 -0.117 0.000 0.934 92 T HN 0.264 nan 8.240 nan 0.000 0.440 93 Y N 2.294 122.650 120.300 0.093 0.000 2.385 93 Y HA 0.604 4.604 4.550 -0.916 0.000 0.341 93 Y C 1.092 176.927 175.900 -0.108 0.000 0.965 93 Y CA 0.024 58.205 58.100 0.134 0.000 1.180 93 Y CB 1.151 39.817 38.460 0.343 0.000 1.139 93 Y HN 1.067 nan 8.280 nan 0.000 0.502 94 G N 3.559 112.095 108.800 -0.440 0.000 2.352 94 G HA2 -0.089 3.312 3.960 -0.931 0.000 0.324 94 G HA3 -0.089 3.312 3.960 -0.931 0.000 0.324 94 G C -2.964 171.624 174.900 -0.519 0.000 1.249 94 G CA -1.398 43.042 45.100 -1.100 0.000 1.053 94 G HN 0.472 nan 8.290 nan 0.000 0.492 95 P HA 0.435 nan 4.420 nan 0.000 0.268 95 P C -1.435 175.515 177.300 -0.582 0.000 1.204 95 P CA 0.308 63.153 63.100 -0.424 0.000 0.768 95 P CB 0.285 31.861 31.700 -0.207 0.000 0.842 96 Y N 1.324 121.492 120.300 -0.221 0.000 2.335 96 Y HA 0.574 4.564 4.550 -0.934 0.000 0.338 96 Y C 1.305 176.959 175.900 -0.409 0.000 0.977 96 Y CA 0.471 58.249 58.100 -0.536 0.000 1.114 96 Y CB 1.702 39.912 38.460 -0.415 0.000 1.182 96 Y HN 0.919 nan 8.280 nan 0.000 0.463 97 G N 0.585 109.179 108.800 -0.343 0.000 2.378 97 G HA2 -0.032 3.370 3.960 -0.931 0.000 0.198 97 G HA3 -0.032 3.370 3.960 -0.931 0.000 0.198 97 G C -1.883 173.036 174.900 0.031 0.000 1.223 97 G CA -0.809 44.334 45.100 0.073 0.000 1.088 97 G HN 0.526 nan 8.290 nan 0.000 0.530 98 V N 1.464 121.388 119.914 0.018 0.000 2.347 98 V HA 0.533 4.094 4.120 -0.931 0.000 0.280 98 V C 1.086 177.063 176.094 -0.196 0.000 1.021 98 V CA 0.369 62.631 62.300 -0.065 0.000 0.847 98 V CB 1.078 32.872 31.823 -0.049 0.000 0.990 98 V HN 1.426 nan 8.190 nan 0.000 0.444 99 T N 0.738 115.093 114.554 -0.333 0.000 4.313 99 T HA 0.293 4.084 4.350 -0.931 0.000 0.272 99 T C 0.179 174.343 174.700 -0.893 0.000 1.298 99 T CA -0.123 61.496 62.100 -0.800 0.000 1.124 99 T CB -0.076 68.433 68.868 -0.599 0.000 1.352 99 T HN 0.566 nan 8.240 nan 0.000 1.013 100 S N 0.841 116.173 115.700 -0.613 0.000 2.541 100 S HA 0.823 4.735 4.470 -0.931 0.000 0.280 100 S C 0.269 174.851 174.600 -0.030 0.000 1.112 100 S CA 0.437 58.467 58.200 -0.283 0.000 0.925 100 S CB 1.178 64.292 63.200 -0.144 0.000 1.067 100 S HN 1.456 nan 8.310 nan 0.000 0.479 101 G N 2.327 111.196 108.800 0.114 0.000 2.358 101 G HA2 0.005 3.406 3.960 -0.931 0.000 0.198 101 G HA3 0.005 3.406 3.960 -0.931 0.000 0.198 101 G C -0.816 174.261 174.900 0.295 0.000 1.220 101 G CA -0.174 45.048 45.100 0.205 0.000 1.187 101 G HN 1.027 nan 8.290 nan 0.000 0.544 102 T N 4.372 119.075 114.554 0.248 0.000 2.756 102 T HA 0.661 4.452 4.350 -0.931 0.000 0.290 102 T C -2.330 172.397 174.700 0.045 0.000 0.985 102 T CA -0.550 61.635 62.100 0.142 0.000 0.955 102 T CB 2.166 71.096 68.868 0.102 0.000 0.930 102 T HN 0.568 nan 8.240 nan 0.000 0.451 103 P HA 0.448 nan 4.420 nan 0.000 0.274 103 P C -1.038 176.163 177.300 -0.166 0.000 1.237 103 P CA -0.492 62.259 63.100 -0.582 0.000 0.793 103 P CB 0.640 31.843 31.700 -0.828 0.000 0.977 104 F N -0.572 119.232 119.950 -0.243 0.000 2.626 104 F HA 0.722 4.688 4.527 -0.935 0.000 0.311 104 F C -1.257 174.482 175.800 -0.102 0.000 1.088 104 F CA -0.980 56.945 58.000 -0.124 0.000 0.949 104 F CB 1.925 40.884 39.000 -0.068 0.000 1.322 104 F HN 0.392 nan 8.300 nan 0.000 0.461 105 N N 1.772 120.518 118.700 0.076 0.000 2.636 105 N HA 0.460 4.642 4.740 -0.931 0.000 0.261 105 N C -2.640 172.934 175.510 0.106 0.000 1.195 105 N CA -0.572 52.472 53.050 -0.010 0.000 0.902 105 N CB 2.141 40.563 38.487 -0.108 0.000 1.627 105 N HN 1.015 nan 8.380 nan 0.000 0.491 106 L N 1.389 122.685 121.223 0.121 0.000 2.401 106 L HA 0.630 4.412 4.340 -0.931 0.000 0.263 106 L C -2.898 174.034 176.870 0.104 0.000 1.004 106 L CA -1.247 53.664 54.840 0.117 0.000 0.881 106 L CB 1.488 43.637 42.059 0.150 0.000 1.219 106 L HN 0.439 nan 8.230 nan 0.000 0.441 107 P HA 0.486 nan 4.420 nan 0.000 0.286 107 P C -1.006 176.345 177.300 0.085 0.000 1.261 107 P CA -0.180 62.965 63.100 0.075 0.000 0.821 107 P CB 1.324 33.052 31.700 0.048 0.000 1.013 108 I N 2.070 122.703 120.570 0.104 0.000 2.418 108 I HA 0.249 3.861 4.170 -0.931 0.000 0.287 108 I C 1.123 177.303 176.117 0.104 0.000 1.008 108 I CA -0.336 61.028 61.300 0.107 0.000 1.104 108 I CB 2.108 40.192 38.000 0.140 0.000 1.264 108 I HN 0.344 nan 8.210 nan 0.000 0.438 109 E N 3.689 123.937 120.200 0.080 0.000 2.190 109 E HA 0.063 3.855 4.350 -0.931 0.000 0.191 109 E C 0.380 177.028 176.600 0.081 0.000 0.978 109 E CA 0.523 56.968 56.400 0.075 0.000 0.839 109 E CB 0.444 30.175 29.700 0.051 0.000 0.787 109 E HN 0.560 nan 8.360 nan 0.000 0.473 110 N N -0.609 118.132 118.700 0.070 0.000 2.425 110 N HA 0.367 4.549 4.740 -0.931 0.000 0.289 110 N C -0.942 174.596 175.510 0.047 0.000 1.074 110 N CA 0.132 53.215 53.050 0.054 0.000 0.905 110 N CB 1.905 40.412 38.487 0.034 0.000 1.586 110 N HN 0.179 nan 8.380 nan 0.000 0.490 111 G N 1.405 110.224 108.800 0.033 0.000 2.371 111 G HA2 0.101 3.502 3.960 -0.931 0.000 0.663 111 G HA3 0.101 3.502 3.960 -0.931 0.000 0.663 111 G C -2.075 172.851 174.900 0.043 0.000 1.311 111 G CA -0.919 44.198 45.100 0.028 0.000 0.985 111 G HN 0.480 nan 8.290 nan 0.000 0.566 112 L N -0.457 120.798 121.223 0.053 0.000 2.409 112 L HA 0.633 4.414 4.340 -0.931 0.000 0.262 112 L C 0.103 177.041 176.870 0.115 0.000 0.992 112 L CA -1.034 53.861 54.840 0.091 0.000 0.817 112 L CB 2.370 44.463 42.059 0.056 0.000 1.350 112 L HN 0.566 nan 8.230 nan 0.000 0.411 113 I N 2.432 123.093 120.570 0.152 0.000 2.396 113 I HA 0.098 3.710 4.170 -0.931 0.000 0.289 113 I C 0.784 176.976 176.117 0.124 0.000 1.056 113 I CA -0.171 61.194 61.300 0.108 0.000 1.365 113 I CB 1.298 39.366 38.000 0.113 0.000 1.407 113 I HN 0.450 nan 8.210 nan 0.000 0.509 114 V N 2.481 122.459 119.914 0.108 0.000 3.253 114 V HA 0.707 4.268 4.120 -0.931 0.000 0.320 114 V C 0.325 176.496 176.094 0.129 0.000 1.442 114 V CA 0.026 62.415 62.300 0.148 0.000 1.097 114 V CB -0.058 31.820 31.823 0.092 0.000 1.008 114 V HN 0.859 nan 8.190 nan 0.000 0.463 115 G N -0.310 108.551 108.800 0.101 0.000 2.387 115 G HA2 0.574 3.976 3.960 -0.931 0.000 0.294 115 G HA3 0.574 3.976 3.960 -0.931 0.000 0.294 115 G C -1.923 173.081 174.900 0.174 0.000 1.509 115 G CA -0.590 44.591 45.100 0.136 0.000 0.806 115 G HN 0.097 nan 8.290 nan 0.000 0.546 116 F N 0.189 120.535 119.950 0.659 0.000 2.599 116 F HA 0.784 4.738 4.527 -0.954 0.000 0.311 116 F C 0.263 176.423 175.800 0.601 0.000 1.076 116 F CA -0.683 57.741 58.000 0.706 0.000 0.937 116 F CB 3.069 42.593 39.000 0.874 0.000 1.282 116 F HN 0.700 nan 8.300 nan 0.000 0.460 117 K N 0.734 121.440 120.400 0.510 0.000 2.536 117 K HA 0.965 4.727 4.320 -0.931 0.000 0.269 117 K C -0.875 175.419 176.600 -0.511 0.000 0.965 117 K CA -1.020 55.193 56.287 -0.124 0.000 0.860 117 K CB 2.700 35.234 32.500 0.057 0.000 1.423 117 K HN 0.882 nan 8.250 nan 0.000 0.438 118 G N -0.000 108.035 108.800 -1.274 0.000 2.392 118 G HA2 0.381 3.782 3.960 -0.931 0.000 0.260 118 G HA3 0.381 3.782 3.960 -0.931 0.000 0.260 118 G C -1.681 172.641 174.900 -0.963 0.000 1.226 118 G CA -0.133 44.463 45.100 -0.840 0.000 0.913 118 G HN 0.764 nan 8.290 nan 0.000 0.483 119 S N -1.084 114.165 115.700 -0.752 0.000 2.533 119 S HA 0.763 4.675 4.470 -0.931 0.000 0.271 119 S C -1.619 172.842 174.600 -0.232 0.000 1.143 119 S CA -0.640 57.273 58.200 -0.479 0.000 0.891 119 S CB 1.245 63.945 63.200 -0.833 0.000 1.105 119 S HN 0.821 nan 8.310 nan 0.000 0.468 120 I N 3.418 123.907 120.570 -0.135 0.000 2.534 120 I HA 0.540 4.151 4.170 -0.931 0.000 0.288 120 I C 0.740 176.523 176.117 -0.556 0.000 1.077 120 I CA -0.712 60.447 61.300 -0.235 0.000 1.051 120 I CB 2.095 40.004 38.000 -0.151 0.000 1.234 120 I HN 0.809 nan 8.210 nan 0.000 0.425 121 G N 3.241 111.606 108.800 -0.726 0.000 3.110 121 G HA2 0.113 3.515 3.960 -0.931 0.000 0.207 121 G HA3 0.113 3.515 3.960 -0.931 0.000 0.207 121 G C 0.323 174.503 174.900 -1.200 0.000 1.841 121 G CA 0.343 44.594 45.100 -1.414 0.000 0.751 121 G HN 0.430 nan 8.290 nan 0.000 0.771 122 Y N -0.503 119.270 120.300 -0.878 0.000 2.314 122 Y HA 0.201 4.192 4.550 -0.932 0.000 0.293 122 Y C 0.957 176.228 175.900 -1.047 0.000 1.129 122 Y CA -0.251 57.235 58.100 -1.023 0.000 1.201 122 Y CB 0.046 37.486 38.460 -1.699 0.000 0.999 122 Y HN 0.176 nan 8.280 nan 0.000 0.541 123 W N -1.774 119.541 121.300 0.025 0.000 3.060 123 W HA 0.394 4.494 4.660 -0.933 0.000 0.346 123 W C -1.036 175.421 176.519 -0.102 0.000 1.194 123 W CA -1.808 55.541 57.345 0.006 0.000 1.105 123 W CB 0.651 30.183 29.460 0.121 0.000 1.487 123 W HN -0.466 nan 8.180 nan 0.000 0.592 124 L N 2.966 124.291 121.223 0.169 0.000 2.485 124 L HA 0.085 3.866 4.340 -0.931 0.000 0.279 124 L C 1.019 177.936 176.870 0.079 0.000 1.124 124 L CA 0.852 55.714 54.840 0.036 0.000 0.888 124 L CB -0.287 41.762 42.059 -0.017 0.000 1.217 124 L HN 0.232 nan 8.230 nan 0.000 0.464 125 D N 4.472 124.860 120.400 -0.020 0.000 2.103 125 D HA -0.073 4.008 4.640 -0.931 0.000 0.199 125 D C -0.273 176.128 176.300 0.168 0.000 0.978 125 D CA 1.899 55.929 54.000 0.050 0.000 0.829 125 D CB 0.037 40.809 40.800 -0.047 0.000 0.981 125 D HN 0.618 nan 8.370 nan 0.000 0.464 126 Y N -1.521 118.833 120.300 0.090 0.000 2.741 126 Y HA 0.468 4.459 4.550 -0.931 0.000 0.339 126 Y C -1.544 174.466 175.900 0.183 0.000 1.226 126 Y CA -2.101 56.054 58.100 0.092 0.000 1.072 126 Y CB 0.483 38.928 38.460 -0.026 0.000 1.331 126 Y HN -0.115 nan 8.280 nan 0.000 0.453 127 F N -1.141 118.886 119.950 0.127 0.000 2.713 127 F HA 0.914 4.880 4.527 -0.935 0.000 0.311 127 F C -1.487 174.370 175.800 0.095 0.000 1.141 127 F CA -1.223 56.812 58.000 0.059 0.000 0.939 127 F CB 1.540 40.548 39.000 0.013 0.000 1.325 127 F HN 0.601 nan 8.300 nan 0.000 0.453 128 S N 1.462 117.198 115.700 0.062 0.000 2.667 128 S HA 0.857 4.768 4.470 -0.931 0.000 0.292 128 S C -1.146 173.543 174.600 0.147 0.000 1.126 128 S CA -0.960 57.193 58.200 -0.078 0.000 0.881 128 S CB 2.008 65.145 63.200 -0.106 0.000 1.132 128 S HN 0.680 nan 8.310 nan 0.000 0.492 129 M N 1.653 121.265 119.600 0.021 0.000 2.386 129 M HA 0.448 4.370 4.480 -0.931 0.000 0.293 129 M C -1.847 174.450 176.300 -0.004 0.000 1.120 129 M CA -0.489 54.839 55.300 0.047 0.000 0.909 129 M CB 1.747 34.371 32.600 0.041 0.000 1.661 129 M HN 0.581 nan 8.290 nan 0.000 0.452 130 Y N 2.877 123.135 120.300 -0.069 0.000 2.304 130 Y HA 0.565 4.561 4.550 -0.924 0.000 0.328 130 Y C -0.257 175.619 175.900 -0.039 0.000 1.123 130 Y CA -0.131 57.942 58.100 -0.045 0.000 1.218 130 Y CB 0.714 39.150 38.460 -0.041 0.000 1.207 130 Y HN 0.469 nan 8.280 nan 0.000 0.495 131 L N 2.488 123.775 121.223 0.107 0.000 2.354 131 L HA 0.748 4.529 4.340 -0.931 0.000 0.269 131 L C -0.233 176.676 176.870 0.066 0.000 1.005 131 L CA -0.691 54.194 54.840 0.074 0.000 0.819 131 L CB 2.177 44.262 42.059 0.043 0.000 1.311 131 L HN 0.627 nan 8.230 nan 0.000 0.423 132 S N 1.156 116.890 115.700 0.056 0.000 2.587 132 S HA 0.651 4.562 4.470 -0.931 0.000 0.269 132 S C -1.072 173.543 174.600 0.025 0.000 1.154 132 S CA -0.604 57.618 58.200 0.037 0.000 0.824 132 S CB 1.291 64.513 63.200 0.037 0.000 1.118 132 S HN 0.466 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.230 121.223 0.012 0.000 2.949 133 L HA 0.000 3.782 4.340 -0.931 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502