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 3c5j_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.528 176.600 -0.120 0.000 1.382 3 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 3 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 4 E N 0.642 120.739 120.200 -0.171 0.000 2.571 4 E HA 0.153 4.503 4.350 -0.001 0.000 0.204 4 E C -0.257 175.957 176.600 -0.643 0.000 0.851 4 E CA -0.125 56.051 56.400 -0.374 0.000 1.358 4 E CB 1.060 30.547 29.700 -0.355 0.000 1.327 4 E HN 0.380 nan 8.360 nan 0.000 0.665 5 H N -0.039 118.993 119.070 -0.062 0.000 2.930 5 H HA 0.505 5.060 4.556 -0.001 0.000 0.371 5 H C -1.000 174.246 175.328 -0.138 0.000 1.169 5 H CA -0.567 55.391 56.048 -0.150 0.000 1.157 5 H CB 2.381 32.119 29.762 -0.040 0.000 1.789 5 H HN -0.173 nan 8.280 nan 0.000 0.547 6 V N 3.668 123.516 119.914 -0.110 0.000 2.686 6 V HA 0.369 4.488 4.120 -0.001 0.000 0.306 6 V C -0.102 175.947 176.094 -0.074 0.000 1.065 6 V CA -0.592 61.665 62.300 -0.071 0.000 0.894 6 V CB 2.416 34.187 31.823 -0.087 0.000 1.004 6 V HN 0.539 nan 8.190 nan 0.000 0.424 7 I N 5.446 126.036 120.570 0.033 0.000 2.389 7 I HA 0.536 4.706 4.170 -0.001 0.000 0.288 7 I C -0.803 175.293 176.117 -0.036 0.000 0.999 7 I CA -0.354 61.003 61.300 0.095 0.000 1.129 7 I CB 1.717 39.858 38.000 0.236 0.000 1.288 7 I HN 0.425 nan 8.210 nan 0.000 0.444 8 I N 5.957 126.457 120.570 -0.117 0.000 2.436 8 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 8 I C -0.221 175.589 176.117 -0.512 0.000 1.010 8 I CA -0.569 60.586 61.300 -0.242 0.000 1.098 8 I CB 1.953 39.859 38.000 -0.156 0.000 1.266 8 I HN 0.571 nan 8.210 nan 0.000 0.434 9 Q N 6.012 125.383 119.800 -0.715 0.000 2.390 9 Q HA 0.622 4.961 4.340 -0.001 0.000 0.249 9 Q C -1.056 174.573 176.000 -0.617 0.000 0.996 9 Q CA -0.574 54.569 55.803 -1.099 0.000 0.899 9 Q CB 1.293 29.348 28.738 -1.140 0.000 1.216 9 Q HN 0.786 nan 8.270 nan 0.000 0.465 10 A N 4.937 127.440 122.820 -0.528 0.000 2.303 10 A HA 0.578 4.897 4.320 -0.001 0.000 0.320 10 A C -0.984 176.457 177.584 -0.238 0.000 1.192 10 A CA -0.608 51.276 52.037 -0.255 0.000 0.821 10 A CB 0.791 19.739 19.000 -0.086 0.000 1.188 10 A HN 0.862 nan 8.150 nan 0.000 0.492 11 E N 1.182 121.336 120.200 -0.076 0.000 2.383 11 E HA 0.786 5.136 4.350 -0.001 0.000 0.275 11 E C -1.269 175.449 176.600 0.197 0.000 0.918 11 E CA -0.695 55.707 56.400 0.003 0.000 0.764 11 E CB 1.980 31.717 29.700 0.061 0.000 1.252 11 E HN 0.823 nan 8.360 nan 0.000 0.449 12 F N -0.462 119.579 119.950 0.152 0.000 2.686 12 F HA 0.721 5.248 4.527 -0.001 0.000 0.311 12 F C -2.137 173.780 175.800 0.194 0.000 1.128 12 F CA -1.270 56.822 58.000 0.153 0.000 0.946 12 F CB 1.375 40.455 39.000 0.133 0.000 1.336 12 F HN 0.536 nan 8.300 nan 0.000 0.457 13 Y N 2.009 122.537 120.300 0.380 0.000 2.457 13 Y HA 0.751 5.301 4.550 -0.001 0.000 0.343 13 Y C -2.081 173.983 175.900 0.273 0.000 0.994 13 Y CA -1.311 56.939 58.100 0.249 0.000 1.031 13 Y CB 2.085 40.621 38.460 0.127 0.000 1.246 13 Y HN 0.947 nan 8.280 nan 0.000 0.449 14 L N 6.092 127.152 121.223 -0.271 0.000 2.385 14 L HA 0.616 4.956 4.340 -0.001 0.000 0.273 14 L C -1.681 175.088 176.870 -0.169 0.000 0.990 14 L CA -0.315 54.459 54.840 -0.111 0.000 0.821 14 L CB 1.521 43.540 42.059 -0.067 0.000 1.279 14 L HN 0.681 nan 8.230 nan 0.000 0.412 15 N N 4.443 123.147 118.700 0.006 0.000 2.384 15 N HA 0.586 5.326 4.740 -0.001 0.000 0.301 15 N C -2.100 173.418 175.510 0.013 0.000 1.133 15 N CA -1.274 51.802 53.050 0.043 0.000 0.853 15 N CB 1.954 40.512 38.487 0.119 0.000 1.241 15 N HN 0.491 nan 8.380 nan 0.000 0.502 16 P HA 0.140 nan 4.420 nan 0.000 0.249 16 P C -0.400 176.909 177.300 0.016 0.000 1.229 16 P CA 0.360 63.472 63.100 0.020 0.000 0.788 16 P CB 0.437 32.137 31.700 0.001 0.000 1.072 17 D N 0.887 121.287 120.400 0.001 0.000 2.221 17 D HA -0.155 4.485 4.640 -0.001 0.000 0.204 17 D C 0.559 176.839 176.300 -0.034 0.000 0.982 17 D CA 0.769 54.772 54.000 0.005 0.000 0.857 17 D CB -0.440 40.375 40.800 0.025 0.000 0.934 17 D HN 0.211 nan 8.370 nan 0.000 0.475 18 Q N -0.604 119.135 119.800 -0.102 0.000 2.463 18 Q HA -0.171 4.169 4.340 -0.001 0.000 0.299 18 Q C -0.926 174.938 176.000 -0.228 0.000 1.353 18 Q CA 0.537 56.279 55.803 -0.102 0.000 0.828 18 Q CB -2.052 26.754 28.738 0.113 0.000 1.157 18 Q HN 0.445 nan 8.270 nan 0.000 0.436 19 S N -1.603 113.825 115.700 -0.453 0.000 2.526 19 S HA 0.921 5.390 4.470 -0.001 0.000 0.293 19 S C 0.067 174.452 174.600 -0.360 0.000 1.092 19 S CA -0.154 57.895 58.200 -0.251 0.000 0.980 19 S CB 2.729 65.890 63.200 -0.066 0.000 1.048 19 S HN 0.437 nan 8.310 nan 0.000 0.483 20 G N 0.673 109.369 108.800 -0.173 0.000 2.660 20 G HA2 0.680 4.640 3.960 -0.001 0.000 0.294 20 G HA3 0.680 4.640 3.960 -0.001 0.000 0.294 20 G C -1.727 172.941 174.900 -0.386 0.000 1.369 20 G CA -0.788 44.163 45.100 -0.248 0.000 0.912 20 G HN 0.719 nan 8.290 nan 0.000 0.479 21 E N -0.865 118.834 120.200 -0.836 0.000 2.393 21 E HA 0.567 4.917 4.350 -0.001 0.000 0.273 21 E C -2.029 174.450 176.600 -0.202 0.000 0.918 21 E CA -0.730 55.374 56.400 -0.493 0.000 0.773 21 E CB 3.221 32.581 29.700 -0.566 0.000 1.275 21 E HN 0.315 nan 8.360 nan 0.000 0.451 22 F N 3.053 122.932 119.950 -0.119 0.000 2.607 22 F HA 0.491 5.017 4.527 -0.001 0.000 0.322 22 F C -1.609 174.173 175.800 -0.030 0.000 1.176 22 F CA -0.596 57.383 58.000 -0.035 0.000 0.977 22 F CB 1.135 40.166 39.000 0.052 0.000 1.242 22 F HN 0.490 nan 8.300 nan 0.000 0.465 23 M N 4.492 123.873 119.600 -0.365 0.000 2.644 23 M HA 0.675 5.154 4.480 -0.001 0.000 0.273 23 M C -2.383 173.604 176.300 -0.520 0.000 1.253 23 M CA -0.604 54.494 55.300 -0.337 0.000 0.852 23 M CB 1.879 34.429 32.600 -0.083 0.000 1.708 23 M HN 0.288 nan 8.290 nan 0.000 0.471 24 F N 1.033 120.522 119.950 -0.768 0.000 2.469 24 F HA 0.670 5.197 4.527 -0.001 0.000 0.332 24 F C -0.513 175.158 175.800 -0.215 0.000 1.103 24 F CA -0.251 57.443 58.000 -0.509 0.000 0.979 24 F CB 1.482 40.152 39.000 -0.550 0.000 1.137 24 F HN 0.726 nan 8.300 nan 0.000 0.463 25 D N 3.407 123.808 120.400 0.002 0.000 2.505 25 D HA 0.227 4.866 4.640 -0.001 0.000 0.249 25 D C -1.768 174.632 176.300 0.167 0.000 1.082 25 D CA -0.283 53.767 54.000 0.083 0.000 0.839 25 D CB 1.690 42.498 40.800 0.013 0.000 1.317 25 D HN 0.338 nan 8.370 nan 0.000 0.497 26 F N 3.505 123.499 119.950 0.074 0.000 2.445 26 F HA 0.238 4.765 4.527 -0.001 0.000 0.348 26 F C -0.058 175.788 175.800 0.077 0.000 1.125 26 F CA -0.674 57.369 58.000 0.072 0.000 0.983 26 F CB 0.685 39.722 39.000 0.061 0.000 1.198 26 F HN 0.259 nan 8.300 nan 0.000 0.436 27 D N 4.544 124.653 120.400 -0.484 0.000 2.792 27 D HA -0.197 4.442 4.640 -0.001 0.000 0.231 27 D C 1.237 177.488 176.300 -0.082 0.000 1.160 27 D CA 1.908 55.707 54.000 -0.335 0.000 0.697 27 D CB -1.133 39.384 40.800 -0.471 0.000 1.070 27 D HN 1.229 nan 8.370 nan 0.000 0.426 28 G N -1.302 107.490 108.800 -0.012 0.000 2.213 28 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 28 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 28 G C -0.113 174.850 174.900 0.104 0.000 0.992 28 G CA 0.189 45.319 45.100 0.050 0.000 0.632 28 G HN 0.447 nan 8.290 nan 0.000 0.511 29 D N 0.581 121.067 120.400 0.143 0.000 2.228 29 D HA 0.442 5.081 4.640 -0.001 0.000 0.247 29 D C -0.225 176.205 176.300 0.216 0.000 0.995 29 D CA -0.379 53.727 54.000 0.177 0.000 0.903 29 D CB 1.680 42.609 40.800 0.216 0.000 1.205 29 D HN 0.359 nan 8.370 nan 0.000 0.459 30 E N 1.662 121.989 120.200 0.212 0.000 2.259 30 E HA 0.153 4.503 4.350 -0.001 0.000 0.281 30 E C 0.611 177.407 176.600 0.327 0.000 1.027 30 E CA -0.351 56.181 56.400 0.220 0.000 0.838 30 E CB 0.950 30.770 29.700 0.199 0.000 1.066 30 E HN 0.404 nan 8.360 nan 0.000 0.401 31 I N 4.537 125.288 120.570 0.301 0.000 2.429 31 I HA 0.057 4.227 4.170 -0.001 0.000 0.247 31 I C 0.488 176.959 176.117 0.591 0.000 1.099 31 I CA 0.567 62.135 61.300 0.446 0.000 1.422 31 I CB 0.061 38.270 38.000 0.348 0.000 1.112 31 I HN 0.477 nan 8.210 nan 0.000 0.430 32 F N -0.202 119.844 119.950 0.160 0.000 2.807 32 F HA 0.490 5.017 4.527 -0.001 0.000 0.316 32 F C -0.961 174.843 175.800 0.007 0.000 1.162 32 F CA -1.181 56.771 58.000 -0.081 0.000 0.910 32 F CB 0.858 39.457 39.000 -0.668 0.000 1.314 32 F HN -0.025 nan 8.300 nan 0.000 0.454 33 H N -0.657 118.452 119.070 0.065 0.000 2.977 33 H HA 0.810 5.366 4.556 -0.001 0.000 0.350 33 H C -2.128 173.349 175.328 0.249 0.000 1.238 33 H CA -1.206 54.879 56.048 0.062 0.000 1.124 33 H CB 1.556 31.352 29.762 0.056 0.000 1.866 33 H HN 0.697 nan 8.280 nan 0.000 0.550 34 V N 1.819 121.967 119.914 0.391 0.000 2.384 34 V HA 0.052 4.172 4.120 -0.001 0.000 0.287 34 V C 0.035 176.296 176.094 0.277 0.000 1.020 34 V CA -0.614 61.839 62.300 0.256 0.000 0.850 34 V CB 1.212 33.166 31.823 0.218 0.000 0.987 34 V HN 0.759 nan 8.190 nan 0.000 0.436 35 D N 5.647 126.159 120.400 0.187 0.000 2.342 35 D HA 0.074 4.714 4.640 -0.001 0.000 0.260 35 D C 1.090 177.461 176.300 0.119 0.000 1.278 35 D CA -0.239 53.870 54.000 0.182 0.000 0.910 35 D CB 1.114 41.990 40.800 0.126 0.000 1.079 35 D HN 0.309 nan 8.370 nan 0.000 0.496 36 M N 3.236 122.905 119.600 0.115 0.000 2.159 36 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 36 M C 1.951 178.293 176.300 0.071 0.000 1.063 36 M CA 0.934 56.285 55.300 0.085 0.000 1.110 36 M CB -1.309 31.341 32.600 0.083 0.000 1.374 36 M HN 0.521 nan 8.290 nan 0.000 0.411 37 A N 0.359 123.223 122.820 0.073 0.000 1.872 37 A HA -0.136 4.184 4.320 -0.001 0.000 0.214 37 A C 2.227 179.841 177.584 0.051 0.000 1.187 37 A CA 1.448 53.522 52.037 0.061 0.000 0.614 37 A CB -0.390 18.647 19.000 0.063 0.000 0.826 37 A HN 0.495 nan 8.150 nan 0.000 0.442 38 K N -0.765 119.667 120.400 0.053 0.000 2.400 38 K HA 0.080 4.399 4.320 -0.001 0.000 0.194 38 K C -0.380 176.238 176.600 0.030 0.000 1.033 38 K CA 0.377 56.688 56.287 0.040 0.000 1.021 38 K CB 0.111 32.637 32.500 0.042 0.000 0.808 38 K HN 0.412 nan 8.250 nan 0.000 0.505 39 K N 1.608 122.029 120.400 0.035 0.000 3.150 39 K HA -0.202 4.118 4.320 -0.001 0.000 0.267 39 K C -1.053 175.551 176.600 0.007 0.000 1.028 39 K CA 0.794 57.092 56.287 0.019 0.000 0.753 39 K CB -1.551 30.953 32.500 0.006 0.000 1.288 39 K HN 0.367 nan 8.250 nan 0.000 0.473 40 E N -0.278 119.931 120.200 0.016 0.000 2.336 40 E HA 0.309 4.659 4.350 -0.001 0.000 0.267 40 E C -0.577 176.008 176.600 -0.025 0.000 0.906 40 E CA -1.006 55.391 56.400 -0.005 0.000 0.781 40 E CB 1.782 31.482 29.700 -0.000 0.000 1.261 40 E HN -0.003 nan 8.360 nan 0.000 0.436 41 T N 1.247 115.758 114.554 -0.071 0.000 2.780 41 T HA 0.275 4.625 4.350 -0.001 0.000 0.294 41 T C -0.449 174.063 174.700 -0.314 0.000 0.949 41 T CA -0.413 61.564 62.100 -0.204 0.000 1.074 41 T CB 0.486 69.164 68.868 -0.316 0.000 0.910 41 T HN 0.091 nan 8.240 nan 0.000 0.501 42 V N 4.485 124.144 119.914 -0.425 0.000 2.350 42 V HA 0.330 4.450 4.120 -0.001 0.000 0.285 42 V C -0.597 175.285 176.094 -0.353 0.000 1.014 42 V CA -1.249 60.814 62.300 -0.395 0.000 0.831 42 V CB 0.613 32.084 31.823 -0.587 0.000 1.000 42 V HN 0.856 nan 8.190 nan 0.000 0.433 43 W N 3.637 124.953 121.300 0.027 0.000 2.218 43 W HA 0.482 5.142 4.660 -0.001 0.000 0.326 43 W C 1.481 178.046 176.519 0.078 0.000 1.276 43 W CA -0.470 56.957 57.345 0.137 0.000 1.210 43 W CB 0.599 30.122 29.460 0.105 0.000 1.143 43 W HN 0.474 nan 8.180 nan 0.000 0.563 44 R N 1.718 122.440 120.500 0.371 0.000 2.081 44 R HA 0.044 4.384 4.340 -0.001 0.000 0.235 44 R C -0.028 176.221 176.300 -0.084 0.000 1.131 44 R CA 1.481 57.683 56.100 0.171 0.000 0.960 44 R CB -0.415 30.039 30.300 0.256 0.000 0.856 44 R HN 0.524 nan 8.270 nan 0.000 0.436 45 L N 0.505 121.479 121.223 -0.416 0.000 2.362 45 L HA 0.299 4.639 4.340 -0.001 0.000 0.275 45 L C 0.717 177.298 176.870 -0.483 0.000 0.998 45 L CA -0.791 53.668 54.840 -0.634 0.000 0.820 45 L CB 1.974 43.335 42.059 -1.163 0.000 1.270 45 L HN -0.008 nan 8.230 nan 0.000 0.415 46 E N 1.614 121.644 120.200 -0.283 0.000 2.114 46 E HA -0.267 4.082 4.350 -0.001 0.000 0.199 46 E C 1.839 178.247 176.600 -0.320 0.000 1.008 46 E CA 1.948 58.223 56.400 -0.208 0.000 0.810 46 E CB 0.135 29.738 29.700 -0.162 0.000 0.739 46 E HN 0.680 nan 8.360 nan 0.000 0.456 47 E N -0.012 119.950 120.200 -0.397 0.000 2.160 47 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 47 E C 1.762 177.857 176.600 -0.842 0.000 0.991 47 E CA 0.944 56.999 56.400 -0.574 0.000 0.810 47 E CB -0.569 28.879 29.700 -0.420 0.000 0.742 47 E HN 0.265 nan 8.360 nan 0.000 0.466 48 F N 2.205 121.784 119.950 -0.618 0.000 2.120 48 F HA -0.046 4.480 4.527 -0.001 0.000 0.300 48 F C 2.716 177.815 175.800 -1.169 0.000 1.095 48 F CA 1.125 58.751 58.000 -0.623 0.000 1.249 48 F CB -1.529 37.375 39.000 -0.159 0.000 0.995 48 F HN 0.204 nan 8.300 nan 0.000 0.480 49 G N -0.345 107.803 108.800 -1.086 0.000 2.501 49 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.220 49 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.220 49 G C 1.728 176.190 174.900 -0.730 0.000 1.114 49 G CA 0.362 44.672 45.100 -1.316 0.000 0.757 49 G HN 0.333 nan 8.290 nan 0.000 0.559 50 R N -0.917 119.181 120.500 -0.670 0.000 2.334 50 R HA 0.300 4.639 4.340 -0.001 0.000 0.216 50 R C 1.309 177.501 176.300 -0.179 0.000 0.905 50 R CA -0.110 55.744 56.100 -0.410 0.000 1.064 50 R CB 0.086 30.157 30.300 -0.383 0.000 1.046 50 R HN 0.482 nan 8.270 nan 0.000 0.508 51 F N 0.118 119.893 119.950 -0.291 0.000 2.622 51 F HA 0.383 4.910 4.527 -0.001 0.000 0.288 51 F C 1.072 176.714 175.800 -0.263 0.000 1.120 51 F CA -0.690 57.168 58.000 -0.237 0.000 1.423 51 F CB 0.603 39.474 39.000 -0.215 0.000 1.127 51 F HN -0.062 nan 8.300 nan 0.000 0.588 52 A N -0.311 122.364 122.820 -0.242 0.000 2.583 52 A HA 0.653 4.973 4.320 -0.001 0.000 0.289 52 A C -1.177 176.298 177.584 -0.181 0.000 1.151 52 A CA -0.511 51.413 52.037 -0.189 0.000 0.695 52 A CB 1.599 20.527 19.000 -0.120 0.000 1.290 52 A HN -0.094 nan 8.150 nan 0.000 0.419 53 S N -0.484 115.268 115.700 0.088 0.000 2.541 53 S HA 0.779 5.249 4.470 -0.001 0.000 0.280 53 S C -1.857 172.888 174.600 0.241 0.000 1.112 53 S CA -0.362 57.965 58.200 0.212 0.000 0.925 53 S CB 1.107 64.345 63.200 0.063 0.000 1.067 53 S HN 1.538 nan 8.310 nan 0.000 0.479 54 F N 3.025 122.973 119.950 -0.003 0.000 2.573 54 F HA 0.470 4.997 4.527 -0.001 0.000 0.316 54 F C -0.569 175.108 175.800 -0.205 0.000 1.148 54 F CA -0.607 57.239 58.000 -0.257 0.000 0.940 54 F CB 1.779 40.289 39.000 -0.818 0.000 1.214 54 F HN 0.724 nan 8.300 nan 0.000 0.448 55 E N 4.948 124.565 120.200 -0.973 0.000 2.070 55 E HA 0.421 4.771 4.350 -0.001 0.000 0.282 55 E C 0.653 176.749 176.600 -0.839 0.000 1.104 55 E CA 0.260 56.255 56.400 -0.674 0.000 0.876 55 E CB 1.351 30.769 29.700 -0.470 0.000 1.055 55 E HN 0.886 nan 8.360 nan 0.000 0.401 56 A N 4.292 126.886 122.820 -0.377 0.000 1.948 56 A HA -0.289 4.031 4.320 -0.001 0.000 0.220 56 A C 2.007 179.491 177.584 -0.168 0.000 1.177 56 A CA 1.757 53.707 52.037 -0.144 0.000 0.636 56 A CB -0.405 18.569 19.000 -0.043 0.000 0.815 56 A HN 0.703 nan 8.150 nan 0.000 0.449 57 Q N 0.166 119.856 119.800 -0.184 0.000 2.152 57 Q HA -0.122 4.218 4.340 -0.001 0.000 0.206 57 Q C 1.883 177.797 176.000 -0.143 0.000 0.985 57 Q CA 2.254 57.976 55.803 -0.135 0.000 0.863 57 Q CB -1.228 27.440 28.738 -0.116 0.000 0.904 57 Q HN 0.529 nan 8.270 nan 0.000 0.422 58 G N -0.185 108.487 108.800 -0.212 0.000 2.440 58 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 58 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 58 G C 1.490 176.316 174.900 -0.124 0.000 1.154 58 G CA 1.236 46.252 45.100 -0.141 0.000 0.767 58 G HN 0.568 nan 8.290 nan 0.000 0.552 59 A N 0.543 123.211 122.820 -0.253 0.000 1.933 59 A HA 0.072 4.392 4.320 -0.001 0.000 0.218 59 A C 2.372 179.839 177.584 -0.196 0.000 1.175 59 A CA 1.236 52.938 52.037 -0.557 0.000 0.628 59 A CB -0.332 18.142 19.000 -0.876 0.000 0.814 59 A HN 0.295 nan 8.150 nan 0.000 0.444 60 L N -0.723 120.435 121.223 -0.107 0.000 2.046 60 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 60 L C 3.012 179.872 176.870 -0.017 0.000 1.077 60 L CA 2.041 56.860 54.840 -0.034 0.000 0.747 60 L CB -1.643 40.399 42.059 -0.027 0.000 0.896 60 L HN 0.475 nan 8.230 nan 0.000 0.432 61 A N -0.168 122.636 122.820 -0.026 0.000 1.930 61 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 61 A C 2.091 179.684 177.584 0.016 0.000 1.175 61 A CA 1.699 53.731 52.037 -0.009 0.000 0.627 61 A CB -0.518 18.476 19.000 -0.010 0.000 0.815 61 A HN 0.401 nan 8.150 nan 0.000 0.443 62 N N 0.212 118.936 118.700 0.041 0.000 2.084 62 N HA -0.109 4.630 4.740 -0.001 0.000 0.190 62 N C 1.507 177.072 175.510 0.093 0.000 1.030 62 N CA 1.454 54.567 53.050 0.105 0.000 0.849 62 N CB -0.293 38.327 38.487 0.221 0.000 1.012 62 N HN 0.350 nan 8.380 nan 0.000 0.423 63 I N 0.984 121.609 120.570 0.091 0.000 2.264 63 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 63 I C 2.132 178.223 176.117 -0.043 0.000 1.111 63 I CA 0.880 62.230 61.300 0.084 0.000 1.382 63 I CB -1.559 36.516 38.000 0.125 0.000 1.060 63 I HN 0.070 nan 8.210 nan 0.000 0.418 64 A N 0.453 123.243 122.820 -0.050 0.000 1.933 64 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 64 A C 2.543 180.062 177.584 -0.108 0.000 1.175 64 A CA 1.775 53.749 52.037 -0.105 0.000 0.628 64 A CB -0.862 18.105 19.000 -0.055 0.000 0.814 64 A HN 0.261 nan 8.150 nan 0.000 0.444 65 V N 0.562 120.448 119.914 -0.046 0.000 2.379 65 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 65 V C 2.058 178.131 176.094 -0.035 0.000 1.044 65 V CA 2.086 64.369 62.300 -0.028 0.000 1.036 65 V CB -0.738 31.091 31.823 0.011 0.000 0.664 65 V HN 0.509 nan 8.190 nan 0.000 0.453 66 D N 0.040 120.431 120.400 -0.015 0.000 2.144 66 D HA -0.191 4.449 4.640 -0.001 0.000 0.199 66 D C 2.126 178.391 176.300 -0.059 0.000 0.984 66 D CA 1.311 55.322 54.000 0.019 0.000 0.834 66 D CB -0.114 40.753 40.800 0.111 0.000 0.955 66 D HN 0.440 nan 8.370 nan 0.000 0.465 67 K N 0.933 121.162 120.400 -0.286 0.000 2.026 67 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 67 K C 2.063 178.534 176.600 -0.216 0.000 1.048 67 K CA 1.227 57.188 56.287 -0.544 0.000 0.929 67 K CB -0.001 31.910 32.500 -0.981 0.000 0.713 67 K HN -0.009 nan 8.250 nan 0.000 0.439 68 A N 1.625 124.354 122.820 -0.152 0.000 1.902 68 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 68 A C 1.797 179.354 177.584 -0.045 0.000 1.181 68 A CA 1.764 53.754 52.037 -0.079 0.000 0.623 68 A CB -0.658 18.307 19.000 -0.059 0.000 0.818 68 A HN 0.397 nan 8.150 nan 0.000 0.443 69 N N -0.214 118.467 118.700 -0.032 0.000 2.166 69 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 69 N C 1.557 177.064 175.510 -0.004 0.000 1.019 69 N CA 1.401 54.444 53.050 -0.011 0.000 0.856 69 N CB -0.569 37.921 38.487 0.005 0.000 0.993 69 N HN 0.439 nan 8.380 nan 0.000 0.426 70 L N 1.767 122.999 121.223 0.014 0.000 2.017 70 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 70 L C 1.784 178.659 176.870 0.008 0.000 1.073 70 L CA 1.750 56.615 54.840 0.042 0.000 0.745 70 L CB -0.734 41.403 42.059 0.130 0.000 0.894 70 L HN 0.130 nan 8.230 nan 0.000 0.432 71 E N -0.349 119.851 120.200 0.001 0.000 2.085 71 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 71 E C 2.246 178.816 176.600 -0.050 0.000 0.994 71 E CA 1.838 58.230 56.400 -0.013 0.000 0.801 71 E CB -0.253 29.445 29.700 -0.003 0.000 0.743 71 E HN 0.589 nan 8.360 nan 0.000 0.453 72 I N 0.421 120.965 120.570 -0.042 0.000 2.202 72 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 72 I C 2.255 178.326 176.117 -0.076 0.000 1.091 72 I CA 0.723 61.992 61.300 -0.052 0.000 1.368 72 I CB -0.136 37.844 38.000 -0.033 0.000 1.058 72 I HN 0.168 nan 8.210 nan 0.000 0.410 73 M N -0.090 119.472 119.600 -0.062 0.000 2.296 73 M HA -0.105 4.375 4.480 -0.001 0.000 0.265 73 M C 2.337 178.567 176.300 -0.117 0.000 1.064 73 M CA 1.583 56.842 55.300 -0.069 0.000 1.109 73 M CB -1.624 30.954 32.600 -0.038 0.000 1.396 73 M HN 0.198 nan 8.290 nan 0.000 0.430 74 T N 0.426 114.891 114.554 -0.149 0.000 2.708 74 T HA -0.160 4.190 4.350 -0.001 0.000 0.266 74 T C 1.933 176.329 174.700 -0.507 0.000 1.037 74 T CA 1.495 63.445 62.100 -0.250 0.000 1.146 74 T CB -0.051 68.691 68.868 -0.211 0.000 0.865 74 T HN 0.389 nan 8.240 nan 0.000 0.435 75 K N 0.889 120.987 120.400 -0.503 0.000 2.057 75 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 75 K C 2.417 178.853 176.600 -0.275 0.000 1.049 75 K CA 1.064 57.015 56.287 -0.560 0.000 0.931 75 K CB -0.031 32.322 32.500 -0.245 0.000 0.714 75 K HN 0.181 nan 8.250 nan 0.000 0.440 76 R N 0.253 120.653 120.500 -0.165 0.000 2.189 76 R HA -0.042 4.297 4.340 -0.001 0.000 0.223 76 R C 1.663 177.918 176.300 -0.075 0.000 1.092 76 R CA 1.367 57.414 56.100 -0.087 0.000 0.989 76 R CB -0.027 30.236 30.300 -0.061 0.000 0.876 76 R HN 0.251 nan 8.270 nan 0.000 0.457 77 S N -0.188 115.447 115.700 -0.107 0.000 2.583 77 S HA 0.125 4.595 4.470 -0.001 0.000 0.239 77 S C -0.121 174.455 174.600 -0.040 0.000 0.966 77 S CA -0.565 57.597 58.200 -0.064 0.000 0.973 77 S CB -0.028 63.136 63.200 -0.060 0.000 0.794 77 S HN 0.248 nan 8.310 nan 0.000 0.463 78 N N 1.165 119.845 118.700 -0.034 0.000 2.740 78 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 78 N C -0.830 174.817 175.510 0.229 0.000 1.062 78 N CA 0.835 53.955 53.050 0.116 0.000 0.704 78 N CB -2.430 36.115 38.487 0.097 0.000 0.968 78 N HN 0.580 nan 8.380 nan 0.000 0.547 79 Y N -3.594 116.705 120.300 -0.000 0.000 3.875 79 Y HA -0.326 4.223 4.550 -0.001 0.000 0.216 79 Y C 0.854 176.751 175.900 -0.006 0.000 1.148 79 Y CA 1.006 59.104 58.100 -0.002 0.000 1.629 79 Y CB -2.846 35.610 38.460 -0.006 0.000 1.506 79 Y HN 0.404 nan 8.280 nan 0.000 0.629 80 T N 0.627 115.230 114.554 0.080 0.000 2.817 80 T HA 0.412 4.761 4.350 -0.001 0.000 0.295 80 T C -1.283 173.439 174.700 0.037 0.000 0.958 80 T CA -1.336 60.795 62.100 0.052 0.000 1.157 80 T CB 1.510 70.394 68.868 0.027 0.000 0.898 80 T HN 0.221 nan 8.240 nan 0.000 0.536 81 P HA 0.323 nan 4.420 nan 0.000 0.274 81 P C 0.180 177.490 177.300 0.017 0.000 1.237 81 P CA -0.869 62.242 63.100 0.019 0.000 0.793 81 P CB 0.911 32.612 31.700 0.003 0.000 0.977 82 I N 0.738 121.319 120.570 0.019 0.000 2.754 82 I HA 0.034 4.204 4.170 -0.001 0.000 0.285 82 I C 0.045 176.187 176.117 0.040 0.000 1.166 82 I CA 0.143 61.461 61.300 0.031 0.000 1.417 82 I CB 0.669 38.694 38.000 0.042 0.000 1.382 82 I HN 0.301 nan 8.210 nan 0.000 0.588 83 T N 6.600 121.182 114.554 0.047 0.000 2.817 83 T HA 0.216 4.566 4.350 -0.001 0.000 0.293 83 T C -0.091 174.665 174.700 0.094 0.000 0.964 83 T CA -0.550 61.583 62.100 0.055 0.000 1.085 83 T CB 0.163 69.055 68.868 0.041 0.000 0.921 83 T HN 0.495 nan 8.240 nan 0.000 0.502 84 N N 2.302 121.074 118.700 0.120 0.000 2.513 84 N HA 0.223 4.963 4.740 -0.001 0.000 0.268 84 N C -0.749 174.868 175.510 0.179 0.000 1.180 84 N CA -0.089 53.083 53.050 0.204 0.000 0.948 84 N CB 1.092 39.717 38.487 0.231 0.000 1.083 84 N HN 0.270 nan 8.380 nan 0.000 0.455 85 V N 4.814 124.855 119.914 0.211 0.000 2.380 85 V HA 0.288 4.408 4.120 -0.001 0.000 0.286 85 V C -2.028 174.092 176.094 0.044 0.000 1.015 85 V CA -1.625 60.737 62.300 0.104 0.000 0.834 85 V CB 1.831 33.690 31.823 0.060 0.000 1.009 85 V HN 0.561 nan 8.190 nan 0.000 0.428 86 P HA 0.239 nan 4.420 nan 0.000 0.269 86 P C -2.666 174.525 177.300 -0.181 0.000 1.209 86 P CA -1.115 61.910 63.100 -0.124 0.000 0.776 86 P CB 0.637 32.320 31.700 -0.028 0.000 0.876 87 P HA 0.223 nan 4.420 nan 0.000 0.281 87 P C -0.634 176.542 177.300 -0.208 0.000 1.264 87 P CA -0.353 62.601 63.100 -0.242 0.000 0.824 87 P CB 1.048 32.431 31.700 -0.529 0.000 1.092 88 E N 0.198 120.283 120.200 -0.192 0.000 2.179 88 E HA 0.538 4.888 4.350 -0.001 0.000 0.275 88 E C -1.055 175.396 176.600 -0.248 0.000 0.945 88 E CA -1.151 55.144 56.400 -0.174 0.000 0.792 88 E CB 1.477 31.102 29.700 -0.125 0.000 1.125 88 E HN 0.055 nan 8.360 nan 0.000 0.397 89 V N 2.588 122.382 119.914 -0.200 0.000 2.555 89 V HA 0.449 4.569 4.120 -0.001 0.000 0.302 89 V C -0.421 175.610 176.094 -0.106 0.000 1.038 89 V CA -0.589 61.583 62.300 -0.214 0.000 0.887 89 V CB 1.956 33.644 31.823 -0.226 0.000 0.991 89 V HN 0.846 nan 8.190 nan 0.000 0.434 90 T N 3.601 118.121 114.554 -0.057 0.000 2.881 90 T HA 0.606 4.956 4.350 -0.001 0.000 0.290 90 T C -0.704 174.040 174.700 0.074 0.000 1.000 90 T CA -0.430 61.702 62.100 0.054 0.000 0.978 90 T CB 1.848 70.807 68.868 0.151 0.000 0.997 90 T HN 0.341 nan 8.240 nan 0.000 0.443 91 V N 5.428 125.399 119.914 0.095 0.000 2.417 91 V HA 0.774 4.893 4.120 -0.001 0.000 0.291 91 V C -0.215 175.946 176.094 0.112 0.000 1.024 91 V CA -0.692 61.668 62.300 0.099 0.000 0.861 91 V CB 1.060 32.959 31.823 0.128 0.000 0.985 91 V HN 0.811 nan 8.190 nan 0.000 0.436 92 L N 2.469 123.709 121.223 0.029 0.000 2.630 92 L HA 0.957 5.296 4.340 -0.001 0.000 0.258 92 L C -0.273 176.520 176.870 -0.127 0.000 1.072 92 L CA -0.754 54.093 54.840 0.013 0.000 0.885 92 L CB 2.383 44.499 42.059 0.095 0.000 1.502 92 L HN 0.583 nan 8.230 nan 0.000 0.406 93 T N -2.428 112.077 114.554 -0.081 0.000 2.943 93 T HA 0.284 4.634 4.350 -0.001 0.000 0.284 93 T C 0.699 175.401 174.700 0.004 0.000 1.015 93 T CA -0.218 61.827 62.100 -0.092 0.000 1.042 93 T CB 1.297 70.139 68.868 -0.044 0.000 1.055 93 T HN 0.859 nan 8.240 nan 0.000 0.500 94 N N 0.423 119.127 118.700 0.008 0.000 2.494 94 N HA -0.016 4.723 4.740 -0.001 0.000 0.182 94 N C 0.235 175.745 175.510 -0.000 0.000 1.076 94 N CA 0.244 53.304 53.050 0.016 0.000 0.908 94 N CB -0.074 38.417 38.487 0.006 0.000 0.967 94 N HN 0.816 nan 8.380 nan 0.000 0.449 95 S N -1.382 114.313 115.700 -0.008 0.000 2.615 95 S HA 0.536 5.005 4.470 -0.001 0.000 0.269 95 S C -3.322 171.277 174.600 -0.001 0.000 1.161 95 S CA -1.221 56.974 58.200 -0.010 0.000 0.817 95 S CB 1.468 64.647 63.200 -0.035 0.000 1.131 95 S HN -0.155 nan 8.310 nan 0.000 0.467 96 P HA 0.215 nan 4.420 nan 0.000 0.265 96 P C -0.778 176.501 177.300 -0.034 0.000 1.193 96 P CA -0.232 62.877 63.100 0.015 0.000 0.765 96 P CB 0.300 32.011 31.700 0.019 0.000 0.823 97 V N 4.357 124.242 119.914 -0.049 0.000 2.530 97 V HA 0.155 4.275 4.120 -0.001 0.000 0.282 97 V C 0.566 176.495 176.094 -0.275 0.000 1.048 97 V CA 0.351 62.524 62.300 -0.212 0.000 0.997 97 V CB 0.312 31.948 31.823 -0.312 0.000 0.987 97 V HN 0.541 nan 8.190 nan 0.000 0.477 98 E N 3.536 123.581 120.200 -0.258 0.000 2.292 98 E HA 0.375 4.725 4.350 -0.001 0.000 0.272 98 E C 0.352 176.903 176.600 -0.082 0.000 0.881 98 E CA -0.762 55.575 56.400 -0.106 0.000 0.754 98 E CB 2.471 32.142 29.700 -0.048 0.000 1.201 98 E HN 0.420 nan 8.360 nan 0.000 0.425 99 L N 1.801 123.090 121.223 0.110 0.000 2.017 99 L HA -0.296 4.044 4.340 -0.001 0.000 0.234 99 L C 2.163 179.063 176.870 0.049 0.000 1.097 99 L CA 2.007 56.947 54.840 0.167 0.000 0.816 99 L CB -0.513 41.667 42.059 0.202 0.000 0.914 99 L HN 0.545 nan 8.230 nan 0.000 0.444 100 R N -0.083 120.429 120.500 0.020 0.000 2.568 100 R HA 0.221 4.561 4.340 -0.001 0.000 0.288 100 R C -0.531 175.738 176.300 -0.052 0.000 1.077 100 R CA -0.073 56.021 56.100 -0.010 0.000 1.102 100 R CB 0.127 30.430 30.300 0.005 0.000 1.278 100 R HN 0.190 nan 8.270 nan 0.000 0.560 101 E N 2.664 122.809 120.200 -0.092 0.000 2.165 101 E HA 0.316 4.665 4.350 -0.001 0.000 0.266 101 E C -2.447 174.025 176.600 -0.213 0.000 0.889 101 E CA -2.733 53.592 56.400 -0.125 0.000 0.756 101 E CB 1.881 31.515 29.700 -0.109 0.000 1.131 101 E HN 0.114 nan 8.360 nan 0.000 0.411 102 P HA -0.013 nan 4.420 nan 0.000 0.268 102 P C -0.519 176.565 177.300 -0.361 0.000 1.208 102 P CA -0.045 62.880 63.100 -0.292 0.000 0.777 102 P CB 0.898 32.485 31.700 -0.189 0.000 0.875 103 N N 0.266 118.637 118.700 -0.549 0.000 3.316 103 N HA 0.459 5.199 4.740 -0.001 0.000 0.300 103 N C -1.890 173.450 175.510 -0.283 0.000 1.567 103 N CA -0.585 52.188 53.050 -0.462 0.000 0.821 103 N CB 1.951 40.062 38.487 -0.625 0.000 1.748 103 N HN 0.064 nan 8.380 nan 0.000 0.603 104 V N 1.627 121.513 119.914 -0.046 0.000 2.623 104 V HA 0.468 4.587 4.120 -0.001 0.000 0.304 104 V C -0.212 175.904 176.094 0.035 0.000 1.054 104 V CA -0.681 61.656 62.300 0.061 0.000 0.882 104 V CB 1.841 33.666 31.823 0.004 0.000 1.002 104 V HN 0.476 nan 8.190 nan 0.000 0.424 105 L N 5.358 126.449 121.223 -0.220 0.000 2.326 105 L HA 0.567 4.907 4.340 -0.001 0.000 0.278 105 L C -0.635 176.164 176.870 -0.118 0.000 1.092 105 L CA -0.218 54.310 54.840 -0.520 0.000 0.810 105 L CB 1.281 42.636 42.059 -1.174 0.000 1.153 105 L HN 0.516 nan 8.230 nan 0.000 0.439 106 I N 2.942 123.546 120.570 0.057 0.000 2.406 106 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 106 I C -0.595 175.673 176.117 0.251 0.000 0.999 106 I CA -0.396 61.034 61.300 0.217 0.000 1.124 106 I CB 1.954 40.082 38.000 0.213 0.000 1.289 106 I HN 0.512 nan 8.210 nan 0.000 0.441 107 c N 7.622 126.358 118.600 0.227 0.000 2.251 107 c HA 0.490 5.059 4.570 -0.001 0.000 0.323 107 c C -0.448 173.624 174.090 -0.030 0.000 1.241 107 c CA -0.556 55.750 56.329 -0.038 0.000 1.601 107 c CB -0.387 41.821 42.510 -0.503 0.000 2.251 107 c HN 0.609 nan 8.230 nan 0.000 0.488 108 F N 7.885 127.698 119.950 -0.228 0.000 2.385 108 F HA 0.673 5.200 4.527 -0.001 0.000 0.360 108 F C -0.345 175.255 175.800 -0.334 0.000 1.122 108 F CA -1.460 56.286 58.000 -0.423 0.000 1.090 108 F CB 0.555 39.320 39.000 -0.392 0.000 1.150 108 F HN 0.483 nan 8.300 nan 0.000 0.472 109 I N 5.931 126.129 120.570 -0.619 0.000 2.321 109 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 109 I C -0.757 174.993 176.117 -0.612 0.000 0.998 109 I CA -0.431 60.526 61.300 -0.571 0.000 1.227 109 I CB 1.323 39.049 38.000 -0.458 0.000 1.368 109 I HN 0.480 nan 8.210 nan 0.000 0.466 110 D N 4.938 124.992 120.400 -0.576 0.000 2.547 110 D HA 0.363 5.002 4.640 -0.001 0.000 0.231 110 D C -0.784 175.477 176.300 -0.064 0.000 1.099 110 D CA -0.646 53.088 54.000 -0.443 0.000 0.901 110 D CB 1.482 41.733 40.800 -0.914 0.000 1.478 110 D HN 0.380 nan 8.370 nan 0.000 0.471 111 K N 0.770 121.118 120.400 -0.086 0.000 3.257 111 K HA -0.191 4.129 4.320 -0.001 0.000 0.270 111 K C -0.817 175.779 176.600 -0.008 0.000 0.984 111 K CA 0.730 56.968 56.287 -0.082 0.000 0.739 111 K CB -1.825 30.630 32.500 -0.075 0.000 1.351 111 K HN 0.371 nan 8.250 nan 0.000 0.463 112 F N -2.796 117.085 119.950 -0.116 0.000 2.640 112 F HA 0.858 5.384 4.527 -0.001 0.000 0.324 112 F C -0.211 175.626 175.800 0.062 0.000 1.077 112 F CA -1.022 56.888 58.000 -0.150 0.000 0.965 112 F CB 2.396 41.147 39.000 -0.415 0.000 1.351 112 F HN -0.132 nan 8.300 nan 0.000 0.487 113 T N 1.757 116.452 114.554 0.235 0.000 3.003 113 T HA 0.419 4.768 4.350 -0.001 0.000 0.354 113 T C -3.234 171.697 174.700 0.385 0.000 1.651 113 T CA -1.072 61.191 62.100 0.271 0.000 1.103 113 T CB 1.842 70.810 68.868 0.166 0.000 1.450 113 T HN 0.665 nan 8.240 nan 0.000 0.484 114 P HA 0.302 nan 4.420 nan 0.000 0.273 114 P C -2.624 174.591 177.300 -0.142 0.000 1.250 114 P CA -1.304 61.822 63.100 0.044 0.000 0.793 114 P CB -0.270 31.462 31.700 0.054 0.000 1.011 115 P HA 0.100 nan 4.420 nan 0.000 0.230 115 P C -0.764 175.729 177.300 -1.346 0.000 1.791 115 P CA 0.216 62.393 63.100 -1.538 0.000 1.020 115 P CB -0.275 29.809 31.700 -2.693 0.000 1.977 116 V N 2.621 122.206 119.914 -0.548 0.000 2.612 116 V HA 0.447 4.567 4.120 -0.001 0.000 0.301 116 V C 0.113 176.019 176.094 -0.312 0.000 1.059 116 V CA -0.799 61.248 62.300 -0.421 0.000 0.886 116 V CB 2.537 33.941 31.823 -0.699 0.000 1.007 116 V HN 0.271 nan 8.190 nan 0.000 0.426 117 V N 1.439 121.298 119.914 -0.092 0.000 3.178 117 V HA 0.759 4.878 4.120 -0.001 0.000 0.302 117 V C -1.327 174.661 176.094 -0.177 0.000 1.262 117 V CA -0.811 61.366 62.300 -0.205 0.000 1.030 117 V CB 2.756 34.439 31.823 -0.233 0.000 1.074 117 V HN 0.675 nan 8.190 nan 0.000 0.438 118 N N 0.981 119.541 118.700 -0.234 0.000 2.372 118 N HA 0.782 5.521 4.740 -0.001 0.000 0.285 118 N C -1.107 174.242 175.510 -0.268 0.000 1.008 118 N CA -0.263 52.673 53.050 -0.188 0.000 0.880 118 N CB 2.051 40.445 38.487 -0.154 0.000 1.239 118 N HN 0.725 nan 8.380 nan 0.000 0.484 119 V N 1.424 121.151 119.914 -0.311 0.000 2.588 119 V HA 0.588 4.707 4.120 -0.001 0.000 0.304 119 V C -0.165 175.705 176.094 -0.374 0.000 1.042 119 V CA -0.492 61.501 62.300 -0.512 0.000 0.877 119 V CB 2.074 33.253 31.823 -1.073 0.000 0.996 119 V HN 0.598 nan 8.190 nan 0.000 0.425 120 T N 3.103 117.441 114.554 -0.360 0.000 2.921 120 T HA 0.447 4.797 4.350 -0.001 0.000 0.297 120 T C -1.134 173.451 174.700 -0.192 0.000 1.013 120 T CA -0.382 61.606 62.100 -0.185 0.000 0.990 120 T CB 1.164 69.982 68.868 -0.083 0.000 1.023 120 T HN 0.574 nan 8.240 nan 0.000 0.447 121 W N 3.071 124.365 121.300 -0.010 0.000 2.351 121 W HA 0.668 5.328 4.660 -0.001 0.000 0.311 121 W C -0.525 176.015 176.519 0.035 0.000 1.168 121 W CA -0.821 56.537 57.345 0.022 0.000 1.200 121 W CB 0.824 30.316 29.460 0.055 0.000 1.221 121 W HN 0.303 nan 8.180 nan 0.000 0.519 122 L N 4.114 125.533 121.223 0.326 0.000 2.381 122 L HA 0.543 4.882 4.340 -0.001 0.000 0.274 122 L C -0.133 176.798 176.870 0.103 0.000 0.988 122 L CA -1.096 53.847 54.840 0.171 0.000 0.824 122 L CB 1.898 44.021 42.059 0.106 0.000 1.263 122 L HN 0.345 nan 8.230 nan 0.000 0.410 123 R N 3.912 124.395 120.500 -0.028 0.000 2.337 123 R HA 0.308 4.648 4.340 -0.001 0.000 0.319 123 R C -0.438 175.752 176.300 -0.183 0.000 0.954 123 R CA -0.401 55.511 56.100 -0.314 0.000 0.840 123 R CB 0.538 30.637 30.300 -0.334 0.000 1.164 123 R HN 0.731 nan 8.270 nan 0.000 0.472 124 N N 3.220 121.819 118.700 -0.169 0.000 2.740 124 N HA -0.207 4.533 4.740 -0.001 0.000 0.248 124 N C 0.604 176.102 175.510 -0.020 0.000 1.062 124 N CA 1.530 54.540 53.050 -0.066 0.000 0.704 124 N CB -1.147 37.301 38.487 -0.066 0.000 0.968 124 N HN 1.093 nan 8.380 nan 0.000 0.547 125 G N -0.794 108.006 108.800 0.001 0.000 2.212 125 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.266 125 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.266 125 G C 0.026 174.938 174.900 0.019 0.000 0.978 125 G CA 0.938 46.049 45.100 0.018 0.000 0.632 125 G HN 0.692 nan 8.290 nan 0.000 0.537 126 K N 1.474 121.880 120.400 0.011 0.000 2.227 126 K HA 0.514 4.833 4.320 -0.001 0.000 0.280 126 K C -2.557 174.073 176.600 0.049 0.000 1.041 126 K CA -2.136 54.165 56.287 0.024 0.000 0.905 126 K CB 1.223 33.732 32.500 0.014 0.000 1.068 126 K HN -0.004 nan 8.250 nan 0.000 0.470 127 P HA -0.010 nan 4.420 nan 0.000 0.267 127 P C -1.164 176.197 177.300 0.102 0.000 1.209 127 P CA -0.325 62.827 63.100 0.086 0.000 0.763 127 P CB 0.823 32.562 31.700 0.065 0.000 0.816 128 V N 3.949 123.956 119.914 0.155 0.000 2.347 128 V HA 0.281 4.400 4.120 -0.001 0.000 0.280 128 V C 1.097 177.289 176.094 0.164 0.000 1.021 128 V CA 0.025 62.410 62.300 0.143 0.000 0.847 128 V CB 1.038 32.947 31.823 0.143 0.000 0.990 128 V HN 0.681 nan 8.190 nan 0.000 0.444 129 T N -0.765 113.859 114.554 0.117 0.000 3.170 129 T HA 0.156 4.505 4.350 -0.001 0.000 0.288 129 T C 0.466 175.219 174.700 0.088 0.000 0.992 129 T CA -0.194 61.977 62.100 0.119 0.000 0.909 129 T CB 0.143 69.070 68.868 0.098 0.000 1.133 129 T HN 0.483 nan 8.240 nan 0.000 0.530 130 T N 1.920 116.515 114.554 0.069 0.000 2.749 130 T HA 0.557 4.906 4.350 -0.001 0.000 0.287 130 T C 1.330 176.050 174.700 0.033 0.000 0.970 130 T CA 0.381 62.509 62.100 0.048 0.000 0.980 130 T CB 0.863 69.755 68.868 0.040 0.000 0.924 130 T HN 0.616 nan 8.240 nan 0.000 0.456 131 G N 2.381 111.199 108.800 0.030 0.000 2.184 131 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.264 131 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.264 131 G C 0.424 175.338 174.900 0.022 0.000 0.975 131 G CA 0.300 45.409 45.100 0.015 0.000 0.642 131 G HN 1.183 nan 8.290 nan 0.000 0.536 132 V N -0.523 119.423 119.914 0.053 0.000 3.051 132 V HA 0.829 4.948 4.120 -0.001 0.000 0.306 132 V C 0.433 176.611 176.094 0.139 0.000 1.083 132 V CA 0.427 62.791 62.300 0.105 0.000 1.104 132 V CB 1.506 33.455 31.823 0.209 0.000 1.027 132 V HN 1.815 nan 8.190 nan 0.000 0.483 133 S N 1.603 117.426 115.700 0.205 0.000 2.625 133 S HA 0.830 5.299 4.470 -0.001 0.000 0.271 133 S C -0.947 173.764 174.600 0.185 0.000 1.161 133 S CA -0.309 57.995 58.200 0.174 0.000 0.820 133 S CB 2.193 65.476 63.200 0.139 0.000 1.137 133 S HN 1.429 nan 8.310 nan 0.000 0.470 134 E N -0.503 119.729 120.200 0.054 0.000 2.437 134 E HA 0.618 4.967 4.350 -0.001 0.000 0.280 134 E C -1.062 175.512 176.600 -0.045 0.000 1.044 134 E CA -1.096 55.186 56.400 -0.197 0.000 0.826 134 E CB 1.299 30.537 29.700 -0.770 0.000 1.358 134 E HN 0.802 nan 8.360 nan 0.000 0.459 135 T N -1.719 112.801 114.554 -0.058 0.000 2.923 135 T HA 0.636 4.986 4.350 -0.001 0.000 0.281 135 T C 0.833 175.439 174.700 -0.157 0.000 0.995 135 T CA -0.217 61.891 62.100 0.013 0.000 0.985 135 T CB 1.162 70.132 68.868 0.170 0.000 1.114 135 T HN 0.687 nan 8.240 nan 0.000 0.548 136 V N -1.523 118.283 119.914 -0.180 0.000 3.653 136 V HA 0.568 4.688 4.120 -0.001 0.000 0.282 136 V C -0.015 175.979 176.094 -0.167 0.000 0.993 136 V CA -1.210 60.939 62.300 -0.252 0.000 0.986 136 V CB -0.505 31.143 31.823 -0.292 0.000 1.249 136 V HN 0.750 nan 8.190 nan 0.000 0.423 137 F N 1.655 121.677 119.950 0.120 0.000 2.471 137 F HA 0.520 5.047 4.527 -0.001 0.000 0.365 137 F C 0.377 176.348 175.800 0.285 0.000 1.095 137 F CA -0.118 57.988 58.000 0.176 0.000 1.174 137 F CB 0.029 39.008 39.000 -0.035 0.000 1.105 137 F HN 0.247 nan 8.300 nan 0.000 0.535 138 L N 6.129 127.592 121.223 0.400 0.000 2.357 138 L HA 0.466 4.806 4.340 -0.001 0.000 0.273 138 L C -2.080 174.956 176.870 0.278 0.000 1.080 138 L CA -2.186 52.845 54.840 0.319 0.000 0.803 138 L CB 0.877 43.116 42.059 0.300 0.000 1.174 138 L HN 0.332 nan 8.230 nan 0.000 0.443 139 P HA 0.311 nan 4.420 nan 0.000 0.276 139 P C -1.188 176.076 177.300 -0.061 0.000 1.244 139 P CA -0.493 62.594 63.100 -0.020 0.000 0.801 139 P CB 1.250 32.938 31.700 -0.020 0.000 1.006 140 R N 0.572 120.966 120.500 -0.177 0.000 2.795 140 R HA 0.229 4.569 4.340 -0.001 0.000 0.275 140 R C 1.186 177.339 176.300 -0.245 0.000 0.981 140 R CA -0.677 55.322 56.100 -0.168 0.000 0.917 140 R CB 1.571 31.753 30.300 -0.197 0.000 1.202 140 R HN 0.426 nan 8.270 nan 0.000 0.469 141 E N 0.778 120.843 120.200 -0.225 0.000 2.265 141 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 141 E C 0.313 176.546 176.600 -0.612 0.000 0.996 141 E CA 1.446 57.663 56.400 -0.304 0.000 0.832 141 E CB 0.119 29.706 29.700 -0.187 0.000 0.756 141 E HN 0.521 nan 8.360 nan 0.000 0.491 142 D N -1.269 118.821 120.400 -0.516 0.000 2.328 142 D HA -0.053 4.587 4.640 -0.001 0.000 0.221 142 D C -0.308 175.634 176.300 -0.595 0.000 1.072 142 D CA 0.050 53.720 54.000 -0.550 0.000 0.850 142 D CB -0.445 40.197 40.800 -0.263 0.000 0.922 142 D HN 0.288 nan 8.370 nan 0.000 0.516 143 H N -2.065 116.863 119.070 -0.237 0.000 3.237 143 H HA -0.144 4.411 4.556 -0.001 0.000 0.231 143 H C 0.027 175.033 175.328 -0.536 0.000 1.148 143 H CA 0.519 56.358 56.048 -0.349 0.000 1.155 143 H CB -1.946 27.673 29.762 -0.238 0.000 1.210 143 H HN 0.239 nan 8.280 nan 0.000 0.317 144 L N -0.339 120.622 121.223 -0.436 0.000 2.569 144 L HA 0.540 4.880 4.340 -0.001 0.000 0.247 144 L C 0.543 176.950 176.870 -0.772 0.000 1.135 144 L CA -0.664 53.883 54.840 -0.488 0.000 0.812 144 L CB 0.375 42.268 42.059 -0.276 0.000 1.431 144 L HN -0.063 nan 8.230 nan 0.000 0.499 145 F N -0.928 118.689 119.950 -0.555 0.000 2.575 145 F HA 0.611 5.137 4.527 -0.001 0.000 0.330 145 F C 0.005 175.480 175.800 -0.543 0.000 1.056 145 F CA -0.726 56.931 58.000 -0.572 0.000 0.964 145 F CB 1.547 40.104 39.000 -0.737 0.000 1.258 145 F HN 0.161 nan 8.300 nan 0.000 0.484 146 R N 0.865 121.400 120.500 0.058 0.000 2.807 146 R HA 0.689 5.029 4.340 -0.001 0.000 0.276 146 R C -1.398 175.067 176.300 0.275 0.000 0.979 146 R CA -1.248 54.945 56.100 0.156 0.000 0.928 146 R CB 2.766 33.247 30.300 0.302 0.000 1.191 146 R HN 0.575 nan 8.270 nan 0.000 0.471 147 K N 1.965 122.471 120.400 0.175 0.000 2.557 147 K HA 0.366 4.685 4.320 -0.001 0.000 0.257 147 K C -1.832 174.780 176.600 0.021 0.000 0.933 147 K CA -0.525 55.843 56.287 0.135 0.000 0.820 147 K CB 1.309 33.847 32.500 0.063 0.000 1.330 147 K HN 0.308 nan 8.250 nan 0.000 0.432 148 F N 1.856 121.848 119.950 0.071 0.000 2.520 148 F HA 0.430 4.957 4.527 -0.001 0.000 0.322 148 F C -0.133 175.481 175.800 -0.309 0.000 1.103 148 F CA -0.518 57.432 58.000 -0.084 0.000 0.926 148 F CB 1.681 40.557 39.000 -0.207 0.000 1.154 148 F HN 0.487 nan 8.300 nan 0.000 0.453 149 H N 1.159 120.083 119.070 -0.243 0.000 2.572 149 H HA 0.580 5.136 4.556 -0.001 0.000 0.359 149 H C -1.471 173.821 175.328 -0.059 0.000 1.134 149 H CA -0.925 55.067 56.048 -0.093 0.000 1.187 149 H CB 1.553 31.258 29.762 -0.095 0.000 1.597 149 H HN 0.462 nan 8.280 nan 0.000 0.524 150 Y N 1.599 122.201 120.300 0.503 0.000 2.462 150 Y HA 0.441 4.991 4.550 -0.001 0.000 0.346 150 Y C -1.046 174.834 175.900 -0.033 0.000 0.976 150 Y CA -1.128 57.128 58.100 0.261 0.000 1.044 150 Y CB 1.936 40.453 38.460 0.095 0.000 1.230 150 Y HN 0.366 nan 8.280 nan 0.000 0.455 151 L N 5.519 126.562 121.223 -0.301 0.000 2.471 151 L HA 0.645 4.984 4.340 -0.001 0.000 0.263 151 L C -3.135 173.544 176.870 -0.318 0.000 0.985 151 L CA -2.493 51.965 54.840 -0.636 0.000 0.868 151 L CB 1.477 42.550 42.059 -1.644 0.000 1.203 151 L HN 0.253 nan 8.230 nan 0.000 0.429 152 P HA 0.423 nan 4.420 nan 0.000 0.271 152 P C -1.336 176.003 177.300 0.065 0.000 1.216 152 P CA 0.240 63.325 63.100 -0.026 0.000 0.776 152 P CB 0.544 32.212 31.700 -0.053 0.000 0.881 153 F N 1.661 121.476 119.950 -0.224 0.000 2.745 153 F HA 0.692 5.219 4.527 -0.001 0.000 0.316 153 F C -2.374 173.364 175.800 -0.104 0.000 1.155 153 F CA -1.673 56.230 58.000 -0.161 0.000 0.937 153 F CB 0.597 39.438 39.000 -0.266 0.000 1.361 153 F HN 0.042 nan 8.300 nan 0.000 0.472 154 L N 3.300 124.452 121.223 -0.118 0.000 2.316 154 L HA 0.694 5.034 4.340 -0.001 0.000 0.280 154 L C -2.665 174.176 176.870 -0.048 0.000 1.006 154 L CA -2.384 52.333 54.840 -0.205 0.000 0.836 154 L CB 1.050 43.088 42.059 -0.035 0.000 1.221 154 L HN 0.411 nan 8.230 nan 0.000 0.418 155 P HA 0.134 nan 4.420 nan 0.000 0.263 155 P C -1.132 176.352 177.300 0.307 0.000 1.175 155 P CA 0.278 63.444 63.100 0.111 0.000 0.761 155 P CB 0.634 32.221 31.700 -0.188 0.000 0.794 156 S N 0.682 116.685 115.700 0.506 0.000 2.543 156 S HA 0.311 4.780 4.470 -0.001 0.000 0.273 156 S C 0.847 175.683 174.600 0.392 0.000 1.152 156 S CA -0.185 58.252 58.200 0.397 0.000 0.910 156 S CB 0.535 63.903 63.200 0.280 0.000 1.105 156 S HN 0.487 nan 8.310 nan 0.000 0.465 157 T N 1.001 115.683 114.554 0.213 0.000 3.113 157 T HA 0.126 4.476 4.350 -0.001 0.000 0.263 157 T C 0.832 175.573 174.700 0.067 0.000 1.143 157 T CA 0.957 63.086 62.100 0.049 0.000 1.090 157 T CB -0.318 68.495 68.868 -0.092 0.000 0.922 157 T HN 0.706 nan 8.240 nan 0.000 0.521 158 E N 0.790 121.053 120.200 0.105 0.000 2.472 158 E HA 0.099 4.449 4.350 -0.001 0.000 0.196 158 E C -0.285 176.362 176.600 0.078 0.000 1.033 158 E CA -0.054 56.390 56.400 0.074 0.000 0.886 158 E CB 0.309 30.047 29.700 0.063 0.000 0.944 158 E HN 0.566 nan 8.360 nan 0.000 0.492 159 D N 0.885 121.364 120.400 0.132 0.000 2.198 159 D HA 0.254 4.894 4.640 -0.001 0.000 0.247 159 D C -0.325 176.024 176.300 0.082 0.000 1.010 159 D CA -0.455 53.586 54.000 0.068 0.000 0.880 159 D CB 2.460 43.316 40.800 0.095 0.000 1.209 159 D HN -0.126 nan 8.370 nan 0.000 0.451 160 V N -0.871 119.001 119.914 -0.070 0.000 2.823 160 V HA 0.695 4.814 4.120 -0.001 0.000 0.312 160 V C -1.398 174.581 176.094 -0.193 0.000 1.072 160 V CA -0.712 61.584 62.300 -0.006 0.000 0.937 160 V CB 1.425 33.329 31.823 0.136 0.000 1.013 160 V HN 0.404 nan 8.190 nan 0.000 0.430 161 Y N 0.479 120.762 120.300 -0.029 0.000 2.536 161 Y HA 0.789 5.339 4.550 -0.001 0.000 0.347 161 Y C -0.301 175.622 175.900 0.038 0.000 1.000 161 Y CA -0.757 57.375 58.100 0.054 0.000 1.051 161 Y CB 2.375 40.879 38.460 0.073 0.000 1.259 161 Y HN 0.723 nan 8.280 nan 0.000 0.468 162 D N 0.706 121.292 120.400 0.309 0.000 2.934 162 D HA 0.226 4.865 4.640 -0.001 0.000 0.230 162 D C -1.563 174.829 176.300 0.153 0.000 1.204 162 D CA -0.295 53.839 54.000 0.224 0.000 0.873 162 D CB 2.651 43.563 40.800 0.187 0.000 1.645 162 D HN 0.550 nan 8.370 nan 0.000 0.502 163 c N 3.144 121.725 118.600 -0.032 0.000 2.251 163 c HA 0.479 5.049 4.570 -0.001 0.000 0.323 163 c C 0.199 174.124 174.090 -0.276 0.000 1.241 163 c CA -0.586 55.516 56.329 -0.378 0.000 1.601 163 c CB -0.426 41.721 42.510 -0.605 0.000 2.251 163 c HN 0.521 nan 8.230 nan 0.000 0.488 164 R N 5.081 125.418 120.500 -0.272 0.000 2.255 164 R HA 0.681 5.021 4.340 -0.001 0.000 0.326 164 R C -1.329 174.804 176.300 -0.278 0.000 0.986 164 R CA -0.268 55.709 56.100 -0.205 0.000 0.847 164 R CB 0.965 31.190 30.300 -0.126 0.000 1.111 164 R HN 0.677 nan 8.270 nan 0.000 0.452 165 V N 4.303 124.060 119.914 -0.260 0.000 2.495 165 V HA 0.353 4.473 4.120 -0.001 0.000 0.298 165 V C -0.545 175.415 176.094 -0.224 0.000 1.031 165 V CA -0.779 61.342 62.300 -0.299 0.000 0.871 165 V CB 1.890 33.499 31.823 -0.357 0.000 0.988 165 V HN 0.815 nan 8.190 nan 0.000 0.432 166 E N 3.564 123.628 120.200 -0.227 0.000 2.199 166 E HA 0.612 4.962 4.350 -0.001 0.000 0.269 166 E C -1.114 175.356 176.600 -0.216 0.000 0.899 166 E CA -0.650 55.642 56.400 -0.181 0.000 0.772 166 E CB 2.216 31.820 29.700 -0.160 0.000 1.155 166 E HN 0.725 nan 8.360 nan 0.000 0.408 167 H N 2.582 121.470 119.070 -0.303 0.000 3.085 167 H HA 0.044 4.599 4.556 -0.001 0.000 0.356 167 H C -0.338 174.876 175.328 -0.191 0.000 1.178 167 H CA -0.639 55.176 56.048 -0.388 0.000 1.214 167 H CB 0.806 30.358 29.762 -0.350 0.000 1.881 167 H HN 0.708 nan 8.280 nan 0.000 0.538 168 W N 2.624 123.663 121.300 -0.434 0.000 2.424 168 W HA -0.046 4.613 4.660 -0.001 0.000 0.264 168 W C 1.742 178.244 176.519 -0.028 0.000 1.229 168 W CA 1.263 58.480 57.345 -0.213 0.000 1.208 168 W CB -1.025 28.280 29.460 -0.258 0.000 1.127 168 W HN 0.742 nan 8.180 nan 0.000 0.588 169 G N -0.139 108.897 108.800 0.393 0.000 2.712 169 G HA2 0.144 4.104 3.960 -0.001 0.000 0.212 169 G HA3 0.144 4.104 3.960 -0.001 0.000 0.212 169 G C 0.497 175.505 174.900 0.181 0.000 1.142 169 G CA -0.133 45.165 45.100 0.329 0.000 0.789 169 G HN -0.000 nan 8.290 nan 0.000 0.535 170 L N 0.365 121.680 121.223 0.154 0.000 2.334 170 L HA 0.388 4.728 4.340 -0.001 0.000 0.275 170 L C 0.385 177.289 176.870 0.056 0.000 1.036 170 L CA -0.924 53.954 54.840 0.063 0.000 0.807 170 L CB 1.833 43.901 42.059 0.016 0.000 1.231 170 L HN -0.105 nan 8.230 nan 0.000 0.438 171 D N 0.626 121.046 120.400 0.032 0.000 2.249 171 D HA -0.023 4.617 4.640 -0.001 0.000 0.205 171 D C 0.314 176.624 176.300 0.017 0.000 0.962 171 D CA 0.807 54.823 54.000 0.027 0.000 0.860 171 D CB 0.476 41.286 40.800 0.017 0.000 0.955 171 D HN 0.674 nan 8.370 nan 0.000 0.505 172 E N -0.396 119.807 120.200 0.004 0.000 2.433 172 E HA 0.521 4.871 4.350 -0.001 0.000 0.278 172 E C -2.979 173.606 176.600 -0.025 0.000 0.976 172 E CA -2.081 54.314 56.400 -0.007 0.000 0.793 172 E CB 1.420 31.114 29.700 -0.010 0.000 1.311 172 E HN -0.319 nan 8.360 nan 0.000 0.460 173 P HA 0.025 nan 4.420 nan 0.000 0.266 173 P C -1.052 176.209 177.300 -0.064 0.000 1.195 173 P CA -0.315 62.749 63.100 -0.059 0.000 0.768 173 P CB 0.283 31.950 31.700 -0.056 0.000 0.838 174 L N 4.857 126.025 121.223 -0.092 0.000 2.265 174 L HA 0.388 4.727 4.340 -0.001 0.000 0.289 174 L C -1.268 175.544 176.870 -0.097 0.000 1.033 174 L CA -0.234 54.551 54.840 -0.091 0.000 0.814 174 L CB 0.231 42.219 42.059 -0.118 0.000 1.203 174 L HN 0.137 nan 8.230 nan 0.000 0.423 175 L N 6.012 127.200 121.223 -0.058 0.000 2.313 175 L HA 0.560 4.899 4.340 -0.001 0.000 0.283 175 L C -0.244 176.628 176.870 0.002 0.000 1.013 175 L CA -0.258 54.561 54.840 -0.034 0.000 0.816 175 L CB 1.367 43.426 42.059 -0.000 0.000 1.236 175 L HN 0.399 nan 8.230 nan 0.000 0.419 176 K N 2.010 122.414 120.400 0.006 0.000 2.307 176 K HA 0.383 4.703 4.320 -0.001 0.000 0.263 176 K C -0.929 175.769 176.600 0.164 0.000 0.973 176 K CA -0.764 55.561 56.287 0.063 0.000 0.846 176 K CB 1.497 34.004 32.500 0.010 0.000 1.100 176 K HN 0.490 nan 8.250 nan 0.000 0.438 177 H N 0.844 119.979 119.070 0.108 0.000 2.482 177 H HA 0.480 5.035 4.556 -0.001 0.000 0.344 177 H C -1.292 174.201 175.328 0.276 0.000 1.151 177 H CA -0.012 56.136 56.048 0.167 0.000 1.300 177 H CB 0.935 30.756 29.762 0.098 0.000 1.494 177 H HN 0.643 nan 8.280 nan 0.000 0.542 178 W N 3.976 125.039 121.300 -0.396 0.000 3.573 178 W HA 0.332 4.992 4.660 -0.001 0.000 0.306 178 W C -1.842 174.560 176.519 -0.195 0.000 1.227 178 W CA -0.485 56.759 57.345 -0.168 0.000 1.212 178 W CB 1.190 30.609 29.460 -0.068 0.000 1.331 178 W HN 0.780 nan 8.180 nan 0.000 0.524 179 E N 5.767 125.405 120.200 -0.937 0.000 2.390 179 E HA 0.330 4.680 4.350 -0.001 0.000 0.280 179 E C -1.433 174.570 176.600 -0.995 0.000 0.992 179 E CA -1.004 54.979 56.400 -0.695 0.000 0.790 179 E CB 2.130 31.721 29.700 -0.182 0.000 1.248 179 E HN 0.439 nan 8.360 nan 0.000 0.447 180 F N 0.000 119.538 119.950 -0.687 0.000 2.286 180 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 180 F CA 0.000 57.786 58.000 -0.357 0.000 1.383 180 F CB 0.000 39.016 39.000 0.027 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574