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 2gud_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 L N 4.906 126.119 121.223 -0.017 0.000 2.410 2 L HA 0.737 5.081 4.340 0.007 0.000 0.273 2 L C 0.302 177.141 176.870 -0.052 0.000 1.144 2 L CA 1.372 56.205 54.840 -0.012 0.000 0.863 2 L CB 0.875 42.935 42.059 0.000 0.000 1.140 2 L HN 0.768 nan 8.230 nan 0.000 0.463 3 T N 4.063 118.595 114.554 -0.036 0.000 2.816 3 T HA 0.534 4.888 4.350 0.007 0.000 0.299 3 T C -1.488 173.229 174.700 0.028 0.000 1.230 3 T CA -0.477 61.595 62.100 -0.046 0.000 1.007 3 T CB 0.719 69.571 68.868 -0.026 0.000 1.289 3 T HN 0.866 nan 8.240 nan 0.000 0.508 4 H N 0.575 119.620 119.070 -0.041 0.000 2.717 4 H HA 0.830 5.390 4.556 0.006 0.000 0.366 4 H C -0.707 174.584 175.328 -0.062 0.000 1.132 4 H CA -1.166 54.855 56.048 -0.044 0.000 1.180 4 H CB 1.820 31.546 29.762 -0.060 0.000 1.678 4 H HN 0.535 nan 8.280 nan 0.000 0.537 5 R N 2.638 123.146 120.500 0.013 0.000 2.604 5 R HA 0.278 4.622 4.340 0.007 0.000 0.281 5 R C -1.554 174.566 176.300 -0.300 0.000 1.020 5 R CA -0.953 55.018 56.100 -0.215 0.000 0.899 5 R CB 2.379 32.525 30.300 -0.256 0.000 1.205 5 R HN 0.762 nan 8.270 nan 0.000 0.450 6 K N 3.868 124.001 120.400 -0.446 0.000 2.138 6 K HA 0.380 4.704 4.320 0.007 0.000 0.263 6 K C -1.481 174.827 176.600 -0.486 0.000 0.965 6 K CA -0.366 55.736 56.287 -0.307 0.000 0.868 6 K CB 0.733 33.086 32.500 -0.245 0.000 1.083 6 K HN 0.328 nan 8.250 nan 0.000 0.443 7 F N 1.446 121.363 119.950 -0.056 0.000 2.551 7 F HA 0.577 5.108 4.527 0.007 0.000 0.316 7 F C 0.737 176.520 175.800 -0.028 0.000 1.089 7 F CA 0.076 58.055 58.000 -0.034 0.000 0.915 7 F CB 2.192 41.179 39.000 -0.021 0.000 1.186 7 F HN 0.861 nan 8.300 nan 0.000 0.456 8 G N 0.756 109.643 108.800 0.144 0.000 2.500 8 G HA2 0.338 4.302 3.960 0.007 0.000 0.209 8 G HA3 0.338 4.302 3.960 0.007 0.000 0.209 8 G C -0.300 174.622 174.900 0.036 0.000 1.283 8 G CA -0.529 44.621 45.100 0.084 0.000 0.960 8 G HN 1.190 nan 8.290 nan 0.000 0.528 9 G N -1.826 106.991 108.800 0.030 0.000 2.828 9 G HA2 0.705 4.669 3.960 0.007 0.000 0.244 9 G HA3 0.705 4.669 3.960 0.007 0.000 0.244 9 G C 1.315 176.219 174.900 0.007 0.000 1.365 9 G CA 1.077 46.185 45.100 0.014 0.000 1.041 9 G HN 2.015 nan 8.290 nan 0.000 0.560 10 S N -1.480 114.223 115.700 0.005 0.000 2.535 10 S HA 0.329 4.803 4.470 0.007 0.000 0.214 10 S C 1.175 175.781 174.600 0.009 0.000 0.980 10 S CA 0.395 58.595 58.200 0.001 0.000 0.907 10 S CB 0.121 63.320 63.200 -0.001 0.000 0.790 10 S HN 0.844 nan 8.310 nan 0.000 0.510 11 G N 0.190 109.001 108.800 0.018 0.000 2.543 11 G HA2 0.591 4.556 3.960 0.007 0.000 0.290 11 G HA3 0.591 4.556 3.960 0.007 0.000 0.290 11 G C 0.464 175.386 174.900 0.037 0.000 1.310 11 G CA -0.215 44.901 45.100 0.025 0.000 1.025 11 G HN 1.273 nan 8.290 nan 0.000 0.502 12 G N -1.469 107.358 108.800 0.045 0.000 2.796 12 G HA2 0.302 4.267 3.960 0.007 0.000 0.571 12 G HA3 0.302 4.267 3.960 0.007 0.000 0.571 12 G C 0.038 174.978 174.900 0.066 0.000 1.370 12 G CA 0.231 45.370 45.100 0.064 0.000 0.856 12 G HN 1.989 nan 8.290 nan 0.000 0.538 13 S N 0.756 116.512 115.700 0.093 0.000 2.509 13 S HA 0.828 5.302 4.470 0.007 0.000 0.297 13 S C -1.858 172.817 174.600 0.125 0.000 1.118 13 S CA -0.659 57.598 58.200 0.095 0.000 1.074 13 S CB 2.166 65.424 63.200 0.096 0.000 1.038 13 S HN 0.912 nan 8.310 nan 0.000 0.498 14 P HA 0.407 nan 4.420 nan 0.000 0.271 14 P C -0.927 176.447 177.300 0.123 0.000 1.218 14 P CA -0.312 62.798 63.100 0.017 0.000 0.780 14 P CB 0.100 31.806 31.700 0.010 0.000 0.901 15 F N -1.377 118.603 119.950 0.049 0.000 2.629 15 F HA 0.698 5.229 4.527 0.007 0.000 0.316 15 F C -0.737 175.086 175.800 0.037 0.000 1.081 15 F CA -1.205 56.827 58.000 0.052 0.000 0.954 15 F CB 1.156 40.183 39.000 0.045 0.000 1.337 15 F HN 0.333 nan 8.300 nan 0.000 0.474 16 S N -0.260 115.590 115.700 0.250 0.000 2.532 16 S HA 0.576 5.051 4.470 0.007 0.000 0.301 16 S C 0.630 175.377 174.600 0.245 0.000 1.083 16 S CA -0.309 57.962 58.200 0.120 0.000 1.025 16 S CB 1.258 64.450 63.200 -0.013 0.000 1.056 16 S HN 1.281 nan 8.310 nan 0.000 0.494 17 G N 0.642 109.543 108.800 0.169 0.000 2.432 17 G HA2 -0.060 3.904 3.960 0.007 0.000 0.219 17 G HA3 -0.060 3.904 3.960 0.007 0.000 0.219 17 G C 0.442 175.395 174.900 0.088 0.000 1.135 17 G CA 0.389 45.576 45.100 0.146 0.000 0.767 17 G HN 0.652 nan 8.290 nan 0.000 0.550 18 L N 2.290 123.530 121.223 0.028 0.000 2.363 18 L HA 0.402 4.746 4.340 0.007 0.000 0.286 18 L C 1.399 178.325 176.870 0.095 0.000 1.106 18 L CA 0.172 55.020 54.840 0.013 0.000 0.859 18 L CB 0.975 42.962 42.059 -0.121 0.000 1.223 18 L HN 0.093 nan 8.230 nan 0.000 0.446 19 S N 1.209 117.041 115.700 0.220 0.000 2.502 19 S HA 0.269 4.743 4.470 0.007 0.000 0.228 19 S C 0.582 175.435 174.600 0.421 0.000 1.061 19 S CA 0.277 58.669 58.200 0.320 0.000 0.935 19 S CB -0.109 63.201 63.200 0.184 0.000 0.809 19 S HN 0.705 nan 8.310 nan 0.000 0.510 20 S N 0.148 116.041 115.700 0.321 0.000 2.550 20 S HA 0.777 5.251 4.470 0.007 0.000 0.270 20 S C -1.349 173.375 174.600 0.208 0.000 1.145 20 S CA -0.995 57.348 58.200 0.238 0.000 0.852 20 S CB 1.298 64.576 63.200 0.130 0.000 1.119 20 S HN 0.314 nan 8.310 nan 0.000 0.465 21 I N 1.235 121.887 120.570 0.137 0.000 2.569 21 I HA 0.778 4.952 4.170 0.007 0.000 0.290 21 I C -0.182 175.927 176.117 -0.013 0.000 1.088 21 I CA -0.758 60.565 61.300 0.038 0.000 1.047 21 I CB 2.048 40.011 38.000 -0.061 0.000 1.237 21 I HN 1.049 nan 8.210 nan 0.000 0.421 22 A N 4.997 127.861 122.820 0.073 0.000 2.532 22 A HA 0.965 5.289 4.320 0.007 0.000 0.290 22 A C -1.070 176.624 177.584 0.183 0.000 1.143 22 A CA -0.648 51.495 52.037 0.176 0.000 0.728 22 A CB 2.111 21.187 19.000 0.127 0.000 1.317 22 A HN 0.669 nan 8.150 nan 0.000 0.414 23 V N -2.065 117.951 119.914 0.170 0.000 3.040 23 V HA 0.795 4.919 4.120 0.007 0.000 0.312 23 V C -0.682 175.415 176.094 0.004 0.000 1.115 23 V CA -1.134 61.225 62.300 0.097 0.000 0.998 23 V CB 1.819 33.740 31.823 0.163 0.000 1.042 23 V HN 0.895 nan 8.190 nan 0.000 0.433 24 R N 1.841 122.357 120.500 0.028 0.000 2.346 24 R HA 0.789 5.133 4.340 0.007 0.000 0.311 24 R C -0.426 175.904 176.300 0.050 0.000 0.983 24 R CA -0.106 56.014 56.100 0.035 0.000 0.880 24 R CB 1.840 32.196 30.300 0.094 0.000 1.100 24 R HN 1.109 nan 8.270 nan 0.000 0.453 25 S N 0.347 116.064 115.700 0.028 0.000 2.564 25 S HA 0.805 5.279 4.470 0.007 0.000 0.274 25 S C -0.212 174.411 174.600 0.037 0.000 1.124 25 S CA -0.480 57.755 58.200 0.058 0.000 0.869 25 S CB 2.472 65.724 63.200 0.087 0.000 1.105 25 S HN 0.675 nan 8.310 nan 0.000 0.472 26 G N 0.798 109.611 108.800 0.021 0.000 3.341 26 G HA2 0.372 4.336 3.960 0.007 0.000 0.186 26 G HA3 0.372 4.336 3.960 0.007 0.000 0.186 26 G C 0.700 175.561 174.900 -0.065 0.000 1.430 26 G CA 0.215 45.299 45.100 -0.026 0.000 0.961 26 G HN 0.678 nan 8.290 nan 0.000 0.767 27 S N -0.140 115.443 115.700 -0.194 0.000 2.402 27 S HA 0.189 4.663 4.470 0.007 0.000 0.229 27 S C 0.355 174.866 174.600 -0.149 0.000 1.021 27 S CA 1.177 59.204 58.200 -0.288 0.000 0.974 27 S CB -0.273 62.551 63.200 -0.626 0.000 0.800 27 S HN 0.337 nan 8.310 nan 0.000 0.484 28 Y N -0.506 119.751 120.300 -0.072 0.000 2.753 28 Y HA 0.520 5.074 4.550 0.006 0.000 0.324 28 Y C 0.042 175.935 175.900 -0.012 0.000 1.147 28 Y CA -1.996 56.066 58.100 -0.063 0.000 1.173 28 Y CB 0.023 38.356 38.460 -0.212 0.000 1.361 28 Y HN -0.153 nan 8.280 nan 0.000 0.545 29 L N 2.070 123.424 121.223 0.218 0.000 2.342 29 L HA 0.140 4.484 4.340 0.007 0.000 0.285 29 L C 0.018 176.997 176.870 0.182 0.000 1.095 29 L CA 0.286 55.228 54.840 0.170 0.000 0.843 29 L CB 0.471 42.625 42.059 0.158 0.000 1.201 29 L HN 0.767 nan 8.230 nan 0.000 0.445 30 D N 2.544 123.056 120.400 0.187 0.000 2.178 30 D HA 0.072 4.716 4.640 0.007 0.000 0.202 30 D C 0.700 177.093 176.300 0.155 0.000 0.974 30 D CA 1.026 55.179 54.000 0.255 0.000 0.841 30 D CB 0.430 41.364 40.800 0.223 0.000 0.953 30 D HN 0.653 nan 8.370 nan 0.000 0.478 31 A N -0.508 122.356 122.820 0.072 0.000 2.608 31 A HA 0.607 4.931 4.320 0.007 0.000 0.292 31 A C -1.780 175.789 177.584 -0.026 0.000 1.066 31 A CA -0.660 51.343 52.037 -0.057 0.000 0.676 31 A CB 1.017 19.816 19.000 -0.334 0.000 1.277 31 A HN 0.090 nan 8.150 nan 0.000 0.413 32 I N 0.866 121.419 120.570 -0.028 0.000 2.569 32 I HA 0.689 4.863 4.170 0.007 0.000 0.296 32 I C -1.505 174.619 176.117 0.010 0.000 1.028 32 I CA -1.269 60.056 61.300 0.042 0.000 1.082 32 I CB 1.471 39.538 38.000 0.111 0.000 1.264 32 I HN 0.548 nan 8.210 nan 0.000 0.429 33 I N 8.279 128.873 120.570 0.040 0.000 2.382 33 I HA 0.353 4.527 4.170 0.007 0.000 0.285 33 I C -0.798 175.380 176.117 0.101 0.000 1.007 33 I CA -0.404 60.921 61.300 0.041 0.000 1.142 33 I CB 1.278 39.310 38.000 0.053 0.000 1.289 33 I HN 0.308 nan 8.210 nan 0.000 0.453 34 I N 5.927 126.583 120.570 0.144 0.000 2.355 34 I HA 0.238 4.412 4.170 0.007 0.000 0.288 34 I C -0.066 176.129 176.117 0.130 0.000 0.999 34 I CA -0.279 61.114 61.300 0.155 0.000 1.163 34 I CB 1.078 39.195 38.000 0.195 0.000 1.316 34 I HN 0.611 nan 8.210 nan 0.000 0.454 35 D N 5.481 125.953 120.400 0.121 0.000 2.751 35 D HA -0.197 4.447 4.640 0.007 0.000 0.233 35 D C 1.260 177.605 176.300 0.074 0.000 1.149 35 D CA 1.475 55.535 54.000 0.100 0.000 0.682 35 D CB -1.141 39.716 40.800 0.095 0.000 1.068 35 D HN 1.104 nan 8.370 nan 0.000 0.429 36 G N -2.486 106.355 108.800 0.069 0.000 2.199 36 G HA2 -0.313 3.651 3.960 0.007 0.000 0.254 36 G HA3 -0.313 3.651 3.960 0.007 0.000 0.254 36 G C 0.354 175.273 174.900 0.031 0.000 0.982 36 G CA 0.188 45.318 45.100 0.050 0.000 0.632 36 G HN 0.667 nan 8.290 nan 0.000 0.529 37 V N 1.388 121.312 119.914 0.016 0.000 2.406 37 V HA 0.512 4.636 4.120 0.007 0.000 0.272 37 V C 0.485 176.437 176.094 -0.237 0.000 1.043 37 V CA -0.649 61.603 62.300 -0.080 0.000 0.915 37 V CB 1.308 33.106 31.823 -0.041 0.000 0.988 37 V HN 0.456 nan 8.190 nan 0.000 0.466 38 H N 4.668 123.541 119.070 -0.327 0.000 2.646 38 H HA 0.384 4.944 4.556 0.007 0.000 0.325 38 H C -0.456 174.567 175.328 -0.508 0.000 1.075 38 H CA -0.081 55.801 56.048 -0.278 0.000 1.421 38 H CB 0.375 30.055 29.762 -0.136 0.000 1.461 38 H HN 0.692 nan 8.280 nan 0.000 0.525 39 H N 4.182 123.111 119.070 -0.235 0.000 2.991 39 H HA 0.440 4.999 4.556 0.007 0.000 0.304 39 H C 0.350 175.577 175.328 -0.168 0.000 1.040 39 H CA 0.101 56.093 56.048 -0.093 0.000 1.410 39 H CB 1.083 30.823 29.762 -0.038 0.000 1.529 39 H HN 1.052 nan 8.280 nan 0.000 0.509 40 G N 1.467 110.297 108.800 0.050 0.000 2.293 40 G HA2 0.141 4.105 3.960 0.007 0.000 0.282 40 G HA3 0.141 4.105 3.960 0.007 0.000 0.282 40 G C -0.242 174.762 174.900 0.174 0.000 1.299 40 G CA -0.398 44.734 45.100 0.054 0.000 1.018 40 G HN 0.739 nan 8.290 nan 0.000 0.478 41 G N -1.378 107.506 108.800 0.140 0.000 2.583 41 G HA2 0.636 4.600 3.960 0.007 0.000 0.280 41 G HA3 0.636 4.600 3.960 0.007 0.000 0.280 41 G C 1.164 176.191 174.900 0.211 0.000 1.376 41 G CA 1.156 46.331 45.100 0.125 0.000 1.043 41 G HN 1.891 nan 8.290 nan 0.000 0.538 42 S N -1.452 114.303 115.700 0.093 0.000 2.539 42 S HA 0.361 4.835 4.470 0.007 0.000 0.221 42 S C 1.122 175.766 174.600 0.073 0.000 0.987 42 S CA 0.270 58.511 58.200 0.069 0.000 0.929 42 S CB 0.231 63.430 63.200 -0.002 0.000 0.832 42 S HN 0.854 nan 8.310 nan 0.000 0.492 43 G N 0.634 109.492 108.800 0.097 0.000 2.588 43 G HA2 0.539 4.503 3.960 0.007 0.000 0.278 43 G HA3 0.539 4.503 3.960 0.007 0.000 0.278 43 G C 0.731 175.688 174.900 0.094 0.000 1.307 43 G CA -0.050 45.109 45.100 0.099 0.000 1.016 43 G HN 1.210 nan 8.290 nan 0.000 0.503 44 G N -0.459 108.381 108.800 0.067 0.000 2.601 44 G HA2 -0.193 3.771 3.960 0.007 0.000 0.252 44 G HA3 -0.193 3.771 3.960 0.007 0.000 0.252 44 G C -0.299 174.621 174.900 0.032 0.000 1.294 44 G CA 0.134 45.260 45.100 0.044 0.000 0.912 44 G HN 0.977 nan 8.290 nan 0.000 0.574 45 N N -0.692 118.019 118.700 0.018 0.000 2.225 45 N HA 0.495 5.239 4.740 0.007 0.000 0.298 45 N C -0.882 174.615 175.510 -0.022 0.000 1.076 45 N CA -0.697 52.354 53.050 0.002 0.000 0.792 45 N CB 2.234 40.718 38.487 -0.005 0.000 1.498 45 N HN 0.627 nan 8.380 nan 0.000 0.474 46 L N 1.976 123.188 121.223 -0.018 0.000 2.360 46 L HA 0.219 4.563 4.340 0.007 0.000 0.276 46 L C 0.774 177.582 176.870 -0.104 0.000 1.121 46 L CA 0.066 54.885 54.840 -0.034 0.000 0.845 46 L CB 0.295 42.357 42.059 0.004 0.000 1.143 46 L HN 0.663 nan 8.230 nan 0.000 0.452 47 S N 6.257 121.830 115.700 -0.212 0.000 2.624 47 S HA 0.613 5.087 4.470 0.007 0.000 0.263 47 S C -2.339 172.193 174.600 -0.114 0.000 1.287 47 S CA -1.063 56.914 58.200 -0.371 0.000 0.990 47 S CB 0.342 63.004 63.200 -0.896 0.000 0.950 47 S HN 0.637 nan 8.310 nan 0.000 0.561 48 P HA 0.186 nan 4.420 nan 0.000 0.271 48 P C -0.535 176.870 177.300 0.175 0.000 1.233 48 P CA -0.235 62.908 63.100 0.071 0.000 0.789 48 P CB -0.032 31.729 31.700 0.101 0.000 0.951 49 T N 1.676 116.317 114.554 0.146 0.000 2.806 49 T HA 0.311 4.665 4.350 0.007 0.000 0.290 49 T C -0.366 174.436 174.700 0.171 0.000 0.966 49 T CA 0.065 62.262 62.100 0.162 0.000 1.060 49 T CB -0.152 68.766 68.868 0.083 0.000 0.927 49 T HN 0.194 nan 8.240 nan 0.000 0.485 50 F N 3.122 123.090 119.950 0.030 0.000 2.410 50 F HA 0.433 4.962 4.527 0.003 0.000 0.349 50 F C 0.209 175.897 175.800 -0.187 0.000 1.117 50 F CA -0.423 57.533 58.000 -0.074 0.000 1.104 50 F CB 0.921 39.831 39.000 -0.151 0.000 1.122 50 F HN 0.385 nan 8.300 nan 0.000 0.483 51 T N 7.188 121.443 114.554 -0.499 0.000 2.786 51 T HA 0.383 4.737 4.350 0.007 0.000 0.283 51 T C -0.630 173.850 174.700 -0.367 0.000 0.992 51 T CA -0.274 61.670 62.100 -0.260 0.000 0.954 51 T CB 0.266 69.056 68.868 -0.130 0.000 0.934 51 T HN 0.243 nan 8.240 nan 0.000 0.440 52 F N 1.981 121.990 119.950 0.098 0.000 2.484 52 F HA 0.474 5.003 4.527 0.003 0.000 0.360 52 F C 1.465 177.307 175.800 0.070 0.000 1.101 52 F CA -0.065 58.023 58.000 0.147 0.000 1.251 52 F CB 0.474 39.596 39.000 0.203 0.000 1.132 52 F HN 0.637 nan 8.300 nan 0.000 0.570 53 G N 0.825 109.755 108.800 0.215 0.000 2.547 53 G HA2 0.311 4.276 3.960 0.007 0.000 0.291 53 G HA3 0.311 4.276 3.960 0.007 0.000 0.291 53 G C -0.504 174.512 174.900 0.193 0.000 1.211 53 G CA -0.733 44.458 45.100 0.152 0.000 0.950 53 G HN 0.646 nan 8.290 nan 0.000 0.504 54 S N -0.964 114.825 115.700 0.149 0.000 2.546 54 S HA 0.380 4.854 4.470 0.007 0.000 0.290 54 S C 1.622 176.305 174.600 0.139 0.000 1.290 54 S CA 1.214 59.505 58.200 0.151 0.000 1.069 54 S CB -0.164 63.110 63.200 0.123 0.000 0.846 54 S HN 2.260 nan 8.310 nan 0.000 0.495 55 G N 3.067 111.955 108.800 0.148 0.000 2.179 55 G HA2 -0.251 3.713 3.960 0.007 0.000 0.260 55 G HA3 -0.251 3.713 3.960 0.007 0.000 0.260 55 G C -0.089 174.911 174.900 0.167 0.000 0.977 55 G CA 0.501 45.691 45.100 0.151 0.000 0.641 55 G HN 0.818 nan 8.290 nan 0.000 0.533 56 E N -0.024 120.291 120.200 0.192 0.000 2.191 56 E HA 0.670 5.025 4.350 0.007 0.000 0.278 56 E C -0.207 176.548 176.600 0.259 0.000 0.972 56 E CA -1.187 55.320 56.400 0.177 0.000 0.804 56 E CB 0.704 30.598 29.700 0.323 0.000 1.110 56 E HN 0.597 nan 8.360 nan 0.000 0.394 57 Y N 0.908 121.316 120.300 0.179 0.000 2.597 57 Y HA 0.473 5.030 4.550 0.011 0.000 0.340 57 Y C -0.825 175.127 175.900 0.087 0.000 1.097 57 Y CA -1.377 56.715 58.100 -0.013 0.000 1.037 57 Y CB 0.395 38.824 38.460 -0.051 0.000 1.305 57 Y HN 0.293 nan 8.280 nan 0.000 0.463 58 I N 2.701 123.351 120.570 0.132 0.000 2.598 58 I HA 0.068 4.242 4.170 0.007 0.000 0.284 58 I C 0.739 176.982 176.117 0.210 0.000 1.140 58 I CA 0.599 61.918 61.300 0.031 0.000 1.420 58 I CB 1.104 38.919 38.000 -0.307 0.000 1.387 58 I HN 0.876 nan 8.210 nan 0.000 0.553 59 S N 3.868 119.683 115.700 0.193 0.000 2.505 59 S HA 0.156 4.630 4.470 0.007 0.000 0.216 59 S C 0.468 175.154 174.600 0.143 0.000 1.018 59 S CA -0.362 57.983 58.200 0.242 0.000 0.911 59 S CB 0.259 63.584 63.200 0.208 0.000 0.818 59 S HN 0.746 nan 8.310 nan 0.000 0.497 60 N N 0.407 119.171 118.700 0.107 0.000 2.371 60 N HA 0.439 5.183 4.740 0.007 0.000 0.280 60 N C -2.066 173.498 175.510 0.090 0.000 1.084 60 N CA -0.231 52.863 53.050 0.073 0.000 0.892 60 N CB 2.187 40.723 38.487 0.081 0.000 1.653 60 N HN 0.370 nan 8.380 nan 0.000 0.480 61 M N 2.092 121.718 119.600 0.043 0.000 2.371 61 M HA 0.367 4.851 4.480 0.007 0.000 0.287 61 M C -1.691 174.634 176.300 0.042 0.000 1.149 61 M CA -0.294 55.056 55.300 0.084 0.000 0.929 61 M CB 2.061 34.684 32.600 0.039 0.000 1.683 61 M HN 0.379 nan 8.290 nan 0.000 0.470 62 T N 5.535 120.131 114.554 0.069 0.000 2.792 62 T HA 0.638 4.992 4.350 0.007 0.000 0.280 62 T C -0.708 174.024 174.700 0.054 0.000 0.990 62 T CA -0.389 61.734 62.100 0.038 0.000 0.960 62 T CB 0.927 69.811 68.868 0.025 0.000 0.939 62 T HN 0.537 nan 8.240 nan 0.000 0.439 63 I N 3.288 123.881 120.570 0.037 0.000 2.436 63 I HA 0.438 4.612 4.170 0.007 0.000 0.289 63 I C 0.245 176.381 176.117 0.033 0.000 1.010 63 I CA -0.886 60.443 61.300 0.048 0.000 1.098 63 I CB 1.728 39.752 38.000 0.040 0.000 1.266 63 I HN 0.309 nan 8.210 nan 0.000 0.434 64 R N 4.307 124.831 120.500 0.041 0.000 2.368 64 R HA 0.664 5.008 4.340 0.007 0.000 0.302 64 R C -0.543 175.775 176.300 0.031 0.000 1.002 64 R CA -0.438 55.681 56.100 0.031 0.000 0.929 64 R CB 1.807 32.129 30.300 0.037 0.000 1.073 64 R HN 0.784 nan 8.270 nan 0.000 0.464 65 S N 0.075 115.780 115.700 0.008 0.000 2.570 65 S HA 0.780 5.254 4.470 0.007 0.000 0.270 65 S C -0.310 174.263 174.600 -0.046 0.000 1.149 65 S CA -0.429 57.764 58.200 -0.012 0.000 0.837 65 S CB 2.338 65.534 63.200 -0.007 0.000 1.124 65 S HN 0.680 nan 8.310 nan 0.000 0.465 66 G N 0.422 109.162 108.800 -0.099 0.000 3.481 66 G HA2 0.357 4.322 3.960 0.007 0.000 0.180 66 G HA3 0.357 4.322 3.960 0.007 0.000 0.180 66 G C -0.399 174.369 174.900 -0.219 0.000 1.345 66 G CA -0.069 44.946 45.100 -0.142 0.000 1.104 66 G HN 0.579 nan 8.290 nan 0.000 0.749 67 D N -0.304 119.861 120.400 -0.392 0.000 2.219 67 D HA 0.117 4.762 4.640 0.007 0.000 0.205 67 D C 0.097 176.013 176.300 -0.639 0.000 0.970 67 D CA 1.205 54.853 54.000 -0.586 0.000 0.851 67 D CB 0.097 40.360 40.800 -0.894 0.000 0.943 67 D HN 0.220 nan 8.370 nan 0.000 0.488 68 Y N -0.668 119.503 120.300 -0.216 0.000 2.773 68 Y HA 0.383 4.937 4.550 0.006 0.000 0.323 68 Y C 0.391 176.203 175.900 -0.147 0.000 1.183 68 Y CA -1.530 56.450 58.100 -0.200 0.000 1.144 68 Y CB 0.656 38.887 38.460 -0.382 0.000 1.340 68 Y HN -0.328 nan 8.280 nan 0.000 0.531 69 I N 1.807 122.444 120.570 0.112 0.000 2.396 69 I HA 0.092 4.267 4.170 0.007 0.000 0.289 69 I C -0.048 176.125 176.117 0.094 0.000 1.056 69 I CA -0.097 61.253 61.300 0.082 0.000 1.365 69 I CB 0.608 38.671 38.000 0.105 0.000 1.407 69 I HN 0.724 nan 8.210 nan 0.000 0.509 70 D N 3.937 124.391 120.400 0.090 0.000 2.216 70 D HA 0.014 4.658 4.640 0.007 0.000 0.208 70 D C 0.649 177.040 176.300 0.151 0.000 0.960 70 D CA 1.002 55.099 54.000 0.162 0.000 0.861 70 D CB 0.385 41.266 40.800 0.135 0.000 0.985 70 D HN 0.470 nan 8.370 nan 0.000 0.493 71 N N -0.209 118.561 118.700 0.116 0.000 2.636 71 N HA 0.316 5.060 4.740 0.007 0.000 0.261 71 N C -2.047 173.531 175.510 0.113 0.000 1.195 71 N CA -0.499 52.614 53.050 0.105 0.000 0.902 71 N CB 1.795 40.319 38.487 0.063 0.000 1.627 71 N HN -0.010 nan 8.380 nan 0.000 0.491 72 I N 1.352 122.006 120.570 0.140 0.000 2.686 72 I HA 0.554 4.729 4.170 0.007 0.000 0.295 72 I C -0.938 175.251 176.117 0.120 0.000 1.114 72 I CA -0.290 61.116 61.300 0.177 0.000 1.038 72 I CB 1.808 39.986 38.000 0.296 0.000 1.238 72 I HN 0.667 nan 8.210 nan 0.000 0.420 73 S N 6.087 121.858 115.700 0.118 0.000 2.541 73 S HA 0.821 5.295 4.470 0.007 0.000 0.271 73 S C -1.076 173.630 174.600 0.175 0.000 1.133 73 S CA -0.582 57.633 58.200 0.024 0.000 0.876 73 S CB 1.903 65.060 63.200 -0.072 0.000 1.105 73 S HN 0.683 nan 8.310 nan 0.000 0.470 74 F N -0.685 119.311 119.950 0.076 0.000 2.686 74 F HA 0.881 5.410 4.527 0.003 0.000 0.311 74 F C -0.920 174.876 175.800 -0.007 0.000 1.128 74 F CA -0.934 57.084 58.000 0.030 0.000 0.946 74 F CB 1.135 40.149 39.000 0.024 0.000 1.336 74 F HN 0.808 nan 8.300 nan 0.000 0.457 75 E N 0.520 120.938 120.200 0.365 0.000 2.288 75 E HA 0.604 4.958 4.350 0.007 0.000 0.268 75 E C -1.161 175.606 176.600 0.277 0.000 0.885 75 E CA -0.850 55.697 56.400 0.244 0.000 0.767 75 E CB 2.282 32.061 29.700 0.131 0.000 1.220 75 E HN 0.942 nan 8.360 nan 0.000 0.427 76 T N 0.094 114.787 114.554 0.231 0.000 2.948 76 T HA 0.201 4.555 4.350 0.007 0.000 0.285 76 T C 1.096 175.816 174.700 0.034 0.000 1.019 76 T CA -0.553 61.648 62.100 0.168 0.000 1.013 76 T CB 0.933 69.971 68.868 0.283 0.000 1.117 76 T HN 0.593 nan 8.240 nan 0.000 0.533 77 N N 0.688 119.291 118.700 -0.161 0.000 2.520 77 N HA -0.086 4.658 4.740 0.007 0.000 0.185 77 N C 1.140 176.589 175.510 -0.102 0.000 1.068 77 N CA 0.887 53.797 53.050 -0.234 0.000 0.911 77 N CB -0.562 37.523 38.487 -0.671 0.000 0.961 77 N HN 0.710 nan 8.380 nan 0.000 0.446 78 M N -0.770 118.814 119.600 -0.027 0.000 2.419 78 M HA 0.257 4.742 4.480 0.007 0.000 0.252 78 M C 0.737 177.070 176.300 0.054 0.000 1.143 78 M CA 0.258 55.572 55.300 0.023 0.000 0.985 78 M CB 0.502 33.132 32.600 0.051 0.000 1.489 78 M HN 0.289 nan 8.290 nan 0.000 0.484 79 G N 1.533 110.370 108.800 0.062 0.000 2.143 79 G HA2 -0.226 3.738 3.960 0.007 0.000 0.249 79 G HA3 -0.226 3.738 3.960 0.007 0.000 0.249 79 G C 0.055 175.013 174.900 0.096 0.000 0.981 79 G CA -0.137 45.003 45.100 0.067 0.000 0.665 79 G HN 0.441 nan 8.290 nan 0.000 0.528 80 R N -0.338 120.256 120.500 0.158 0.000 2.549 80 R HA 0.765 5.109 4.340 0.007 0.000 0.267 80 R C 0.214 176.633 176.300 0.199 0.000 1.045 80 R CA -0.607 55.629 56.100 0.225 0.000 1.115 80 R CB 0.771 31.298 30.300 0.378 0.000 1.121 80 R HN 0.143 nan 8.270 nan 0.000 0.543 81 R N 0.931 121.530 120.500 0.166 0.000 2.795 81 R HA 0.441 4.786 4.340 0.007 0.000 0.275 81 R C -1.256 174.966 176.300 -0.131 0.000 0.981 81 R CA -0.866 55.222 56.100 -0.021 0.000 0.917 81 R CB 1.695 31.969 30.300 -0.043 0.000 1.202 81 R HN 0.489 nan 8.270 nan 0.000 0.469 82 F N 0.096 119.604 119.950 -0.736 0.000 2.547 82 F HA 0.533 5.062 4.527 0.004 0.000 0.316 82 F C 0.410 175.854 175.800 -0.593 0.000 1.121 82 F CA 0.549 58.070 58.000 -0.798 0.000 0.911 82 F CB 1.751 39.669 39.000 -1.803 0.000 1.179 82 F HN 0.845 nan 8.300 nan 0.000 0.443 83 G N 4.712 112.835 108.800 -1.127 0.000 2.693 83 G HA2 -0.155 3.809 3.960 0.007 0.000 0.226 83 G HA3 -0.155 3.809 3.960 0.007 0.000 0.226 83 G C -2.961 171.502 174.900 -0.730 0.000 1.354 83 G CA -0.838 43.513 45.100 -1.247 0.000 0.873 83 G HN 0.629 nan 8.290 nan 0.000 0.562 84 P HA 0.542 nan 4.420 nan 0.000 0.271 84 P C -0.938 175.916 177.300 -0.745 0.000 1.218 84 P CA 0.146 62.952 63.100 -0.490 0.000 0.780 84 P CB 0.263 31.814 31.700 -0.248 0.000 0.901 85 Y N 0.830 121.025 120.300 -0.175 0.000 2.442 85 Y HA 0.639 5.194 4.550 0.007 0.000 0.344 85 Y C 0.941 176.819 175.900 -0.037 0.000 0.976 85 Y CA 0.052 58.074 58.100 -0.130 0.000 1.040 85 Y CB 2.184 40.544 38.460 -0.166 0.000 1.228 85 Y HN 0.812 nan 8.280 nan 0.000 0.451 86 G N 0.613 109.498 108.800 0.140 0.000 2.318 86 G HA2 0.359 4.323 3.960 0.007 0.000 0.367 86 G HA3 0.359 4.323 3.960 0.007 0.000 0.367 86 G C -0.455 174.478 174.900 0.055 0.000 1.260 86 G CA -0.430 44.732 45.100 0.103 0.000 1.055 86 G HN 1.036 nan 8.290 nan 0.000 0.484 87 G N -1.575 107.263 108.800 0.062 0.000 2.753 87 G HA2 0.694 4.658 3.960 0.007 0.000 0.285 87 G HA3 0.694 4.658 3.960 0.007 0.000 0.285 87 G C 1.050 175.977 174.900 0.045 0.000 1.344 87 G CA 1.080 46.202 45.100 0.036 0.000 1.050 87 G HN 1.948 nan 8.290 nan 0.000 0.532 88 S N -1.220 114.499 115.700 0.033 0.000 2.572 88 S HA 0.366 4.840 4.470 0.007 0.000 0.228 88 S C 1.112 175.736 174.600 0.040 0.000 0.963 88 S CA 0.244 58.460 58.200 0.027 0.000 0.939 88 S CB 0.103 63.309 63.200 0.009 0.000 0.804 88 S HN 0.877 nan 8.310 nan 0.000 0.480 89 G N 0.607 109.449 108.800 0.071 0.000 2.611 89 G HA2 0.528 4.492 3.960 0.007 0.000 0.273 89 G HA3 0.528 4.492 3.960 0.007 0.000 0.273 89 G C 0.739 175.672 174.900 0.055 0.000 1.305 89 G CA -0.042 45.106 45.100 0.079 0.000 1.010 89 G HN 1.245 nan 8.290 nan 0.000 0.509 90 G N -1.145 107.674 108.800 0.032 0.000 2.641 90 G HA2 0.135 4.100 3.960 0.007 0.000 0.254 90 G HA3 0.135 4.100 3.960 0.007 0.000 0.254 90 G C 0.041 174.943 174.900 0.002 0.000 1.315 90 G CA 0.319 45.420 45.100 0.002 0.000 0.907 90 G HN 1.780 nan 8.290 nan 0.000 0.572 91 S N -0.653 115.045 115.700 -0.004 0.000 2.548 91 S HA 0.837 5.311 4.470 0.007 0.000 0.286 91 S C 0.236 174.836 174.600 0.000 0.000 1.098 91 S CA 0.117 58.315 58.200 -0.003 0.000 0.930 91 S CB 1.977 65.172 63.200 -0.008 0.000 1.070 91 S HN 2.092 nan 8.310 nan 0.000 0.480 92 A N 2.031 124.852 122.820 0.001 0.000 2.327 92 A HA 0.732 5.056 4.320 0.007 0.000 0.283 92 A C -0.318 177.265 177.584 -0.001 0.000 1.127 92 A CA -0.607 51.432 52.037 0.003 0.000 0.810 92 A CB -0.101 18.901 19.000 0.003 0.000 1.066 92 A HN 0.825 nan 8.150 nan 0.000 0.492 93 N N -0.211 118.488 118.700 -0.002 0.000 2.260 93 N HA 0.604 5.348 4.740 0.007 0.000 0.293 93 N C -1.317 174.185 175.510 -0.012 0.000 1.058 93 N CA -0.376 52.669 53.050 -0.008 0.000 0.824 93 N CB 2.324 40.803 38.487 -0.013 0.000 1.551 93 N HN 0.511 nan 8.380 nan 0.000 0.475 94 T N 1.505 116.049 114.554 -0.017 0.000 2.824 94 T HA 0.450 4.805 4.350 0.007 0.000 0.282 94 T C -0.459 174.212 174.700 -0.049 0.000 0.993 94 T CA -0.555 61.532 62.100 -0.022 0.000 0.967 94 T CB 0.655 69.520 68.868 -0.005 0.000 0.960 94 T HN 0.144 nan 8.240 nan 0.000 0.441 95 L N 2.850 124.018 121.223 -0.092 0.000 2.276 95 L HA 0.555 4.899 4.340 0.007 0.000 0.286 95 L C 0.183 177.009 176.870 -0.073 0.000 1.061 95 L CA -0.423 54.322 54.840 -0.157 0.000 0.807 95 L CB 1.136 42.978 42.059 -0.362 0.000 1.177 95 L HN 0.596 nan 8.230 nan 0.000 0.429 96 S N 2.268 117.951 115.700 -0.028 0.000 2.521 96 S HA 0.313 4.787 4.470 0.007 0.000 0.295 96 S C -0.110 174.532 174.600 0.069 0.000 1.098 96 S CA -0.650 57.566 58.200 0.027 0.000 0.999 96 S CB 1.499 64.719 63.200 0.033 0.000 1.034 96 S HN 0.714 nan 8.310 nan 0.000 0.483 97 N N 1.100 119.870 118.700 0.116 0.000 2.708 97 N HA -0.163 4.581 4.740 0.007 0.000 0.255 97 N C -0.503 175.165 175.510 0.265 0.000 1.046 97 N CA 0.896 54.071 53.050 0.209 0.000 0.715 97 N CB -1.480 37.118 38.487 0.185 0.000 0.895 97 N HN 0.659 nan 8.380 nan 0.000 0.545 98 V N -2.139 117.903 119.914 0.212 0.000 3.181 98 V HA 0.774 4.898 4.120 0.007 0.000 0.314 98 V C 0.174 176.362 176.094 0.156 0.000 1.173 98 V CA -0.887 61.464 62.300 0.085 0.000 1.052 98 V CB 2.170 33.986 31.823 -0.012 0.000 1.123 98 V HN 0.318 nan 8.190 nan 0.000 0.454 99 K N 1.179 121.525 120.400 -0.091 0.000 2.604 99 K HA 0.625 4.949 4.320 0.007 0.000 0.247 99 K C -1.481 175.058 176.600 -0.101 0.000 0.956 99 K CA -0.550 55.622 56.287 -0.191 0.000 0.896 99 K CB 1.829 33.993 32.500 -0.559 0.000 1.131 99 K HN 0.709 nan 8.250 nan 0.000 0.440 100 V N 6.205 126.101 119.914 -0.031 0.000 2.572 100 V HA 0.020 4.144 4.120 0.007 0.000 0.291 100 V C 1.270 177.314 176.094 -0.083 0.000 1.039 100 V CA -0.148 62.131 62.300 -0.035 0.000 1.055 100 V CB 0.955 32.714 31.823 -0.107 0.000 0.969 100 V HN 0.805 nan 8.190 nan 0.000 0.482 101 I N 2.313 122.870 120.570 -0.023 0.000 3.039 101 I HA 0.196 4.370 4.170 0.007 0.000 0.270 101 I C 0.639 176.732 176.117 -0.039 0.000 1.150 101 I CA 0.838 62.111 61.300 -0.045 0.000 1.448 101 I CB 0.004 37.995 38.000 -0.015 0.000 1.197 101 I HN 0.705 nan 8.210 nan 0.000 0.450 102 Q N 0.187 120.006 119.800 0.032 0.000 2.435 102 Q HA 0.558 4.902 4.340 0.007 0.000 0.282 102 Q C -1.692 174.367 176.000 0.098 0.000 1.020 102 Q CA -0.235 55.579 55.803 0.017 0.000 0.820 102 Q CB 2.495 31.184 28.738 -0.080 0.000 1.436 102 Q HN 0.175 nan 8.270 nan 0.000 0.395 103 I N 3.418 124.023 120.570 0.057 0.000 2.420 103 I HA 0.482 4.656 4.170 0.007 0.000 0.282 103 I C -0.528 175.619 176.117 0.050 0.000 1.019 103 I CA -0.790 60.554 61.300 0.073 0.000 1.130 103 I CB 1.316 39.342 38.000 0.043 0.000 1.262 103 I HN 0.494 nan 8.210 nan 0.000 0.454 104 N N 3.610 122.366 118.700 0.092 0.000 2.671 104 N HA 0.864 5.608 4.740 0.007 0.000 0.303 104 N C 0.088 175.607 175.510 0.016 0.000 1.277 104 N CA -0.513 52.556 53.050 0.032 0.000 0.933 104 N CB 1.920 40.464 38.487 0.095 0.000 1.190 104 N HN 0.742 nan 8.380 nan 0.000 0.600 105 G N -1.443 107.345 108.800 -0.020 0.000 2.335 105 G HA2 0.444 4.408 3.960 0.007 0.000 0.291 105 G HA3 0.444 4.408 3.960 0.007 0.000 0.291 105 G C -1.788 173.104 174.900 -0.014 0.000 1.261 105 G CA -0.352 44.745 45.100 -0.005 0.000 0.871 105 G HN 0.439 nan 8.290 nan 0.000 0.491 106 S N -1.090 114.617 115.700 0.012 0.000 2.540 106 S HA 0.902 5.376 4.470 0.007 0.000 0.275 106 S C -0.368 174.262 174.600 0.050 0.000 1.123 106 S CA 0.171 58.386 58.200 0.025 0.000 0.907 106 S CB 1.638 64.861 63.200 0.038 0.000 1.081 106 S HN 1.913 nan 8.310 nan 0.000 0.476 107 A N 1.177 124.029 122.820 0.054 0.000 2.572 107 A HA 0.981 5.306 4.320 0.007 0.000 0.295 107 A C 0.127 177.739 177.584 0.047 0.000 1.072 107 A CA -0.202 51.875 52.037 0.066 0.000 0.691 107 A CB 1.382 20.436 19.000 0.089 0.000 1.291 107 A HN 1.010 nan 8.150 nan 0.000 0.404 108 G N -0.660 108.146 108.800 0.011 0.000 3.420 108 G HA2 0.416 4.381 3.960 0.007 0.000 0.183 108 G HA3 0.416 4.381 3.960 0.007 0.000 0.183 108 G C -0.209 174.629 174.900 -0.104 0.000 1.315 108 G CA 0.537 45.617 45.100 -0.035 0.000 0.958 108 G HN 0.456 nan 8.290 nan 0.000 0.745 109 D N -0.387 119.855 120.400 -0.264 0.000 2.269 109 D HA 0.146 4.790 4.640 0.007 0.000 0.208 109 D C -0.047 175.915 176.300 -0.564 0.000 0.963 109 D CA 1.074 54.805 54.000 -0.449 0.000 0.864 109 D CB 0.204 40.571 40.800 -0.723 0.000 0.936 109 D HN 0.200 nan 8.370 nan 0.000 0.505 110 Y N -0.840 119.386 120.300 -0.123 0.000 2.693 110 Y HA 0.409 4.963 4.550 0.007 0.000 0.331 110 Y C -0.268 175.588 175.900 -0.074 0.000 1.092 110 Y CA -1.486 56.528 58.100 -0.142 0.000 1.131 110 Y CB 0.470 38.691 38.460 -0.399 0.000 1.318 110 Y HN -0.341 nan 8.280 nan 0.000 0.510 111 L N 1.908 123.233 121.223 0.171 0.000 2.312 111 L HA 0.327 4.671 4.340 0.007 0.000 0.287 111 L C 0.006 176.969 176.870 0.156 0.000 1.091 111 L CA 0.147 55.064 54.840 0.128 0.000 0.846 111 L CB -0.302 41.829 42.059 0.120 0.000 1.219 111 L HN 0.606 nan 8.230 nan 0.000 0.439 112 D N 1.022 121.519 120.400 0.163 0.000 2.117 112 D HA -0.031 4.613 4.640 0.007 0.000 0.198 112 D C 0.234 176.621 176.300 0.146 0.000 0.982 112 D CA 1.632 55.773 54.000 0.236 0.000 0.828 112 D CB 0.229 41.148 40.800 0.199 0.000 0.967 112 D HN 0.632 nan 8.370 nan 0.000 0.464 113 S N -1.198 114.559 115.700 0.096 0.000 2.565 113 S HA 0.600 5.074 4.470 0.007 0.000 0.269 113 S C -1.387 173.244 174.600 0.052 0.000 1.153 113 S CA -1.108 57.129 58.200 0.062 0.000 0.835 113 S CB 1.422 64.647 63.200 0.043 0.000 1.122 113 S HN 0.025 nan 8.310 nan 0.000 0.462 114 L N 1.409 122.657 121.223 0.043 0.000 2.365 114 L HA 0.643 4.987 4.340 0.007 0.000 0.273 114 L C -1.280 175.607 176.870 0.028 0.000 1.000 114 L CA -0.584 54.280 54.840 0.041 0.000 0.819 114 L CB 1.974 44.063 42.059 0.050 0.000 1.284 114 L HN 0.754 nan 8.230 nan 0.000 0.418 115 D N 3.643 124.067 120.400 0.040 0.000 2.454 115 D HA 0.333 4.977 4.640 0.007 0.000 0.247 115 D C -0.819 175.514 176.300 0.056 0.000 1.129 115 D CA -0.337 53.673 54.000 0.017 0.000 0.877 115 D CB 1.017 41.845 40.800 0.046 0.000 1.082 115 D HN 0.099 nan 8.370 nan 0.000 0.537 116 I N 4.059 124.637 120.570 0.013 0.000 2.315 116 I HA 0.208 4.383 4.170 0.007 0.000 0.291 116 I C -0.256 175.927 176.117 0.110 0.000 1.006 116 I CA -0.607 60.751 61.300 0.097 0.000 1.265 116 I CB 0.157 38.180 38.000 0.039 0.000 1.387 116 I HN 0.248 nan 8.210 nan 0.000 0.475 117 Y N 7.527 127.897 120.300 0.116 0.000 2.320 117 Y HA 0.503 5.057 4.550 0.006 0.000 0.334 117 Y C 0.016 175.982 175.900 0.110 0.000 1.055 117 Y CA -0.358 57.773 58.100 0.051 0.000 1.143 117 Y CB 1.101 39.545 38.460 -0.027 0.000 1.193 117 Y HN 0.509 nan 8.280 nan 0.000 0.477 118 Y N -1.422 118.862 120.300 -0.027 0.000 2.656 118 Y HA 0.591 5.144 4.550 0.006 0.000 0.334 118 Y C -1.427 174.369 175.900 -0.174 0.000 1.179 118 Y CA -1.840 56.194 58.100 -0.110 0.000 1.050 118 Y CB 1.026 39.412 38.460 -0.123 0.000 1.308 118 Y HN 0.464 nan 8.280 nan 0.000 0.456 119 E N 1.459 121.554 120.200 -0.176 0.000 2.227 119 E HA 0.280 4.634 4.350 0.007 0.000 0.282 119 E C -1.282 175.088 176.600 -0.384 0.000 1.015 119 E CA -1.015 55.155 56.400 -0.383 0.000 0.823 119 E CB 1.569 30.971 29.700 -0.496 0.000 1.081 119 E HN 0.501 nan 8.360 nan 0.000 0.396 120 Q N 3.179 122.784 119.800 -0.325 0.000 2.331 120 Q HA 0.188 4.533 4.340 0.007 0.000 0.257 120 Q C -1.693 174.179 176.000 -0.214 0.000 0.957 120 Q CA -0.198 55.516 55.803 -0.149 0.000 0.923 120 Q CB 0.297 29.027 28.738 -0.013 0.000 1.212 120 Q HN 0.367 nan 8.270 nan 0.000 0.443 121 Y N 0.000 120.334 120.300 0.056 0.000 2.660 121 Y HA 0.000 4.558 4.550 0.014 0.000 0.201 121 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 121 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758