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 2bdr_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTLXIEPLTK EAFAQFGDVI ETDGSDHFXI NNGSTXRFHK LATVETAEPE DATA SEQUENCE DKAIISIFRA DAQDXPLTVR XLERHPLGSQ AFIPLLGNPF LIVVAPVGDA DATA SEQUENCE PVSGLVRAFR SNGRQGVNYH RGVWHHPVLT IEKRDDFLVV DRSGSGNNCD DATA SEQUENCE EHYFTEEQXL ILNPH 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.245 176.300 -0.092 0.000 0.893 2 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 2 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 3 T N 3.969 118.477 114.554 -0.075 0.000 2.817 3 T HA 0.336 4.686 4.350 0.000 0.000 0.293 3 T C 0.721 175.366 174.700 -0.091 0.000 0.964 3 T CA -0.497 61.557 62.100 -0.077 0.000 1.085 3 T CB 0.525 69.361 68.868 -0.053 0.000 0.921 3 T HN 0.296 nan 8.240 nan 0.000 0.502 7 E N 6.524 126.625 120.200 -0.165 0.000 2.231 7 E HA 0.463 4.813 4.350 0.000 0.000 0.277 7 E C -2.560 174.077 176.600 0.063 0.000 0.999 7 E CA -1.959 54.398 56.400 -0.072 0.000 0.827 7 E CB 0.987 30.604 29.700 -0.138 0.000 1.101 7 E HN 0.166 nan 8.360 nan 0.000 0.393 8 P HA -0.031 nan 4.420 nan 0.000 0.268 8 P C -0.807 176.585 177.300 0.153 0.000 1.204 8 P CA -0.353 62.789 63.100 0.071 0.000 0.768 8 P CB 0.388 32.112 31.700 0.039 0.000 0.842 9 L N 4.605 125.864 121.223 0.058 0.000 2.410 9 L HA 0.403 4.743 4.340 0.000 0.000 0.273 9 L C 0.134 176.953 176.870 -0.084 0.000 1.152 9 L CA 1.102 55.904 54.840 -0.064 0.000 0.855 9 L CB -0.236 41.646 42.059 -0.295 0.000 1.129 9 L HN 0.530 nan 8.230 nan 0.000 0.463 10 T N 0.634 115.144 114.554 -0.075 0.000 2.894 10 T HA 0.404 4.754 4.350 0.000 0.000 0.309 10 T C 0.686 175.375 174.700 -0.019 0.000 1.208 10 T CA -0.859 61.223 62.100 -0.030 0.000 1.016 10 T CB 1.308 70.199 68.868 0.038 0.000 1.192 10 T HN 0.629 nan 8.240 nan 0.000 0.491 11 K N 0.674 121.072 120.400 -0.003 0.000 2.032 11 K HA -0.146 4.174 4.320 0.000 0.000 0.209 11 K C 2.314 178.953 176.600 0.066 0.000 1.048 11 K CA 1.929 58.236 56.287 0.035 0.000 0.927 11 K CB -0.098 32.420 32.500 0.031 0.000 0.712 11 K HN 0.834 nan 8.250 nan 0.000 0.441 12 E N 1.286 121.522 120.200 0.060 0.000 2.077 12 E HA -0.182 4.168 4.350 0.000 0.000 0.193 12 E C 1.924 178.581 176.600 0.094 0.000 0.989 12 E CA 1.529 57.968 56.400 0.065 0.000 0.800 12 E CB -0.272 29.463 29.700 0.058 0.000 0.746 12 E HN 0.266 nan 8.360 nan 0.000 0.452 13 A N 0.294 123.201 122.820 0.144 0.000 2.016 13 A HA 0.016 4.336 4.320 0.000 0.000 0.217 13 A C 1.769 179.547 177.584 0.324 0.000 1.162 13 A CA 0.718 52.912 52.037 0.261 0.000 0.662 13 A CB -0.589 18.642 19.000 0.384 0.000 0.812 13 A HN 0.280 nan 8.150 nan 0.000 0.450 14 F N 0.185 120.100 119.950 -0.059 0.000 2.776 14 F HA 0.353 4.880 4.527 -0.000 0.000 0.300 14 F C 2.218 177.986 175.800 -0.053 0.000 1.116 14 F CA -0.002 57.925 58.000 -0.123 0.000 1.375 14 F CB -0.128 38.626 39.000 -0.411 0.000 1.109 14 F HN 0.241 nan 8.300 nan 0.000 0.585 15 A N 0.141 122.942 122.820 -0.033 0.000 1.940 15 A HA -0.364 3.956 4.320 0.000 0.000 0.221 15 A C 2.206 179.622 177.584 -0.280 0.000 1.190 15 A CA 2.325 54.294 52.037 -0.112 0.000 0.647 15 A CB -1.034 17.943 19.000 -0.039 0.000 0.821 15 A HN 0.574 nan 8.150 nan 0.000 0.457 16 Q N -2.095 117.410 119.800 -0.492 0.000 2.364 16 Q HA -0.101 4.239 4.340 0.000 0.000 0.207 16 Q C 1.121 176.640 176.000 -0.803 0.000 0.970 16 Q CA 1.438 56.846 55.803 -0.659 0.000 0.888 16 Q CB -0.095 28.130 28.738 -0.856 0.000 0.951 16 Q HN 0.713 nan 8.270 nan 0.000 0.469 17 F N -1.578 118.076 119.950 -0.492 0.000 2.678 17 F HA 0.436 4.963 4.527 -0.000 0.000 0.291 17 F C 1.203 176.492 175.800 -0.851 0.000 1.123 17 F CA 0.451 58.056 58.000 -0.659 0.000 1.395 17 F CB 0.795 39.208 39.000 -0.978 0.000 1.121 17 F HN 0.128 nan 8.300 nan 0.000 0.592 18 G N -0.458 107.773 108.800 -0.947 0.000 2.404 18 G HA2 0.259 4.219 3.960 0.000 0.000 0.253 18 G HA3 0.259 4.219 3.960 0.000 0.000 0.253 18 G C -2.135 172.595 174.900 -0.283 0.000 1.253 18 G CA -0.906 43.572 45.100 -1.038 0.000 0.917 18 G HN 0.032 nan 8.290 nan 0.000 0.480 19 D N -0.884 119.540 120.400 0.041 0.000 2.340 19 D HA 0.562 5.202 4.640 0.000 0.000 0.240 19 D C -0.458 175.898 176.300 0.094 0.000 1.001 19 D CA -0.571 53.509 54.000 0.134 0.000 0.888 19 D CB 2.796 43.669 40.800 0.122 0.000 1.310 19 D HN 0.299 nan 8.370 nan 0.000 0.474 20 V N 1.888 121.812 119.914 0.016 0.000 2.370 20 V HA 0.290 4.410 4.120 0.000 0.000 0.279 20 V C -0.042 176.009 176.094 -0.072 0.000 1.029 20 V CA -0.693 61.535 62.300 -0.119 0.000 0.870 20 V CB 1.008 32.737 31.823 -0.157 0.000 0.984 20 V HN 0.493 nan 8.190 nan 0.000 0.451 21 I N 6.500 127.021 120.570 -0.082 0.000 2.281 21 I HA 0.431 4.601 4.170 0.000 0.000 0.293 21 I C 0.335 176.402 176.117 -0.083 0.000 1.085 21 I CA 0.235 61.501 61.300 -0.057 0.000 1.257 21 I CB 0.100 38.077 38.000 -0.037 0.000 1.430 21 I HN 0.848 nan 8.210 nan 0.000 0.489 22 E N 2.815 122.950 120.200 -0.108 0.000 2.423 22 E HA 0.307 4.657 4.350 0.000 0.000 0.280 22 E C -0.249 176.180 176.600 -0.284 0.000 1.030 22 E CA -0.706 55.594 56.400 -0.168 0.000 0.812 22 E CB 1.453 31.068 29.700 -0.141 0.000 1.313 22 E HN 0.355 nan 8.360 nan 0.000 0.456 23 T N -2.125 112.153 114.554 -0.459 0.000 3.010 23 T HA 0.048 4.398 4.350 0.000 0.000 0.252 23 T C 0.255 174.645 174.700 -0.517 0.000 1.047 23 T CA 0.494 62.027 62.100 -0.946 0.000 1.140 23 T CB -0.393 67.703 68.868 -1.287 0.000 0.885 23 T HN 0.356 nan 8.240 nan 0.000 0.464 24 D N 2.035 122.266 120.400 -0.281 0.000 2.472 24 D HA 0.416 5.056 4.640 0.000 0.000 0.248 24 D C 1.446 177.712 176.300 -0.058 0.000 1.174 24 D CA 1.565 55.487 54.000 -0.131 0.000 0.883 24 D CB 0.079 40.820 40.800 -0.098 0.000 1.149 24 D HN 0.535 nan 8.370 nan 0.000 0.488 25 G N 2.009 110.812 108.800 0.006 0.000 2.168 25 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 25 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 25 G C 0.435 175.387 174.900 0.087 0.000 0.977 25 G CA 0.478 45.606 45.100 0.047 0.000 0.659 25 G HN 0.517 nan 8.290 nan 0.000 0.533 26 S N 0.695 116.467 115.700 0.119 0.000 2.578 26 S HA 0.548 5.019 4.470 0.000 0.000 0.283 26 S C -0.087 174.731 174.600 0.363 0.000 1.195 26 S CA -0.710 57.616 58.200 0.210 0.000 1.050 26 S CB 1.426 64.736 63.200 0.183 0.000 1.012 26 S HN 0.300 nan 8.310 nan 0.000 0.511 27 D N 2.083 122.657 120.400 0.290 0.000 2.344 27 D HA 0.402 5.042 4.640 0.000 0.000 0.244 27 D C 0.318 176.775 176.300 0.262 0.000 1.134 27 D CA 0.345 54.500 54.000 0.258 0.000 0.930 27 D CB 0.492 41.398 40.800 0.176 0.000 1.175 27 D HN 0.735 nan 8.370 nan 0.000 0.437 28 H N -1.429 117.605 119.070 -0.060 0.000 2.967 28 H HA 0.471 5.027 4.556 -0.000 0.000 0.318 28 H C -1.519 173.715 175.328 -0.158 0.000 1.375 28 H CA -0.901 54.947 56.048 -0.335 0.000 1.132 28 H CB 0.177 29.354 29.762 -0.975 0.000 1.848 28 H HN 0.373 nan 8.280 nan 0.000 0.524 32 N N 2.598 121.321 118.700 0.039 0.000 2.714 32 N HA -0.205 4.535 4.740 0.000 0.000 0.253 32 N C -0.292 175.230 175.510 0.020 0.000 1.024 32 N CA 1.364 54.429 53.050 0.025 0.000 0.726 32 N CB -1.427 37.072 38.487 0.020 0.000 0.908 32 N HN 0.871 nan 8.380 nan 0.000 0.542 33 N N -1.686 117.026 118.700 0.021 0.000 2.714 33 N HA -0.225 4.515 4.740 0.000 0.000 0.250 33 N C 1.035 176.554 175.510 0.016 0.000 1.117 33 N CA 2.031 55.090 53.050 0.015 0.000 0.719 33 N CB -1.432 37.062 38.487 0.011 0.000 1.081 33 N HN 1.024 nan 8.380 nan 0.000 0.557 34 G N -2.386 106.427 108.800 0.021 0.000 2.141 34 G HA2 -0.327 3.633 3.960 0.000 0.000 0.242 34 G HA3 -0.327 3.633 3.960 0.000 0.000 0.242 34 G C 0.789 175.700 174.900 0.017 0.000 0.982 34 G CA 0.609 45.721 45.100 0.020 0.000 0.662 34 G HN 0.464 nan 8.290 nan 0.000 0.527 35 S N -0.392 115.317 115.700 0.015 0.000 2.524 35 S HA 0.316 4.786 4.470 0.000 0.000 0.216 35 S C 1.119 175.724 174.600 0.010 0.000 0.987 35 S CA 1.204 59.412 58.200 0.012 0.000 0.909 35 S CB 0.552 63.759 63.200 0.011 0.000 0.781 35 S HN 0.659 nan 8.310 nan 0.000 0.521 39 F N 4.483 124.366 119.950 -0.113 0.000 2.515 39 F HA 0.222 4.748 4.527 -0.000 0.000 0.353 39 F C 0.759 176.555 175.800 -0.007 0.000 1.213 39 F CA -0.302 57.682 58.000 -0.026 0.000 1.194 39 F CB 0.089 39.069 39.000 -0.033 0.000 1.488 39 F HN 0.470 nan 8.300 nan 0.000 0.619 40 H N 3.665 122.709 119.070 -0.044 0.000 2.848 40 H HA 0.086 4.642 4.556 -0.000 0.000 0.341 40 H C 0.652 176.044 175.328 0.107 0.000 1.060 40 H CA -0.288 55.778 56.048 0.031 0.000 1.444 40 H CB 0.517 30.360 29.762 0.135 0.000 1.446 40 H HN 0.530 nan 8.280 nan 0.000 0.583 41 K N 4.035 124.157 120.400 -0.464 0.000 3.490 41 K HA -0.194 4.126 4.320 0.000 0.000 0.273 41 K C 0.177 176.729 176.600 -0.079 0.000 0.916 41 K CA 0.456 56.542 56.287 -0.335 0.000 0.718 41 K CB -1.007 31.221 32.500 -0.452 0.000 1.477 41 K HN 0.734 nan 8.250 nan 0.000 0.452 42 L N -0.318 120.892 121.223 -0.021 0.000 2.275 42 L HA -0.011 4.329 4.340 0.000 0.000 0.215 42 L C 1.050 177.936 176.870 0.026 0.000 1.119 42 L CA 1.117 55.971 54.840 0.024 0.000 0.790 42 L CB -0.072 42.002 42.059 0.024 0.000 0.919 42 L HN 0.534 nan 8.230 nan 0.000 0.443 43 A N -1.409 121.417 122.820 0.010 0.000 2.594 43 A HA 0.678 4.998 4.320 0.000 0.000 0.295 43 A C -0.770 176.824 177.584 0.017 0.000 1.071 43 A CA -0.410 51.650 52.037 0.039 0.000 0.685 43 A CB 1.359 20.386 19.000 0.044 0.000 1.285 43 A HN -0.101 nan 8.150 nan 0.000 0.405 44 T N 1.142 115.719 114.554 0.038 0.000 2.824 44 T HA 0.512 4.862 4.350 0.000 0.000 0.282 44 T C -0.466 174.253 174.700 0.031 0.000 0.993 44 T CA -0.367 61.743 62.100 0.015 0.000 0.967 44 T CB 1.394 70.264 68.868 0.003 0.000 0.960 44 T HN 0.618 nan 8.240 nan 0.000 0.441 45 V N 4.723 124.647 119.914 0.018 0.000 2.470 45 V HA 0.221 4.341 4.120 0.000 0.000 0.276 45 V C 0.605 176.709 176.094 0.018 0.000 1.040 45 V CA -0.359 61.955 62.300 0.023 0.000 1.008 45 V CB 0.150 31.977 31.823 0.007 0.000 0.990 45 V HN 0.897 nan 8.190 nan 0.000 0.477 46 E N 3.581 123.798 120.200 0.029 0.000 2.179 46 E HA 0.712 5.062 4.350 0.000 0.000 0.275 46 E C -0.534 176.076 176.600 0.017 0.000 0.945 46 E CA -0.734 55.674 56.400 0.013 0.000 0.792 46 E CB 2.037 31.737 29.700 0.001 0.000 1.125 46 E HN 0.628 nan 8.360 nan 0.000 0.397 47 T N -1.186 113.371 114.554 0.006 0.000 2.907 47 T HA 0.578 4.928 4.350 0.000 0.000 0.292 47 T C 0.780 175.480 174.700 0.001 0.000 1.043 47 T CA -0.355 61.747 62.100 0.004 0.000 1.003 47 T CB 1.695 70.562 68.868 -0.001 0.000 1.084 47 T HN 0.515 nan 8.240 nan 0.000 0.483 48 A N 0.937 123.758 122.820 0.001 0.000 1.898 48 A HA 0.176 4.496 4.320 0.000 0.000 0.216 48 A C 0.889 178.472 177.584 -0.002 0.000 1.181 48 A CA 0.948 52.984 52.037 -0.001 0.000 0.620 48 A CB -0.367 18.633 19.000 -0.000 0.000 0.819 48 A HN 0.798 nan 8.150 nan 0.000 0.442 49 E N -1.706 118.493 120.200 -0.002 0.000 2.317 49 E HA 0.281 4.632 4.350 0.000 0.000 0.270 49 E C -2.250 174.348 176.600 -0.002 0.000 0.885 49 E CA -2.060 54.339 56.400 -0.002 0.000 0.760 49 E CB 1.445 31.144 29.700 -0.002 0.000 1.227 49 E HN 0.021 nan 8.360 nan 0.000 0.434 50 P HA -0.127 nan 4.420 nan 0.000 0.222 50 P C 0.388 177.687 177.300 -0.002 0.000 1.147 50 P CA 1.141 64.240 63.100 -0.001 0.000 0.790 50 P CB 0.516 32.215 31.700 -0.001 0.000 0.780 51 E N -0.043 120.156 120.200 -0.002 0.000 2.268 51 E HA -0.072 4.278 4.350 0.000 0.000 0.195 51 E C 0.540 177.138 176.600 -0.004 0.000 0.995 51 E CA 0.514 56.912 56.400 -0.002 0.000 0.836 51 E CB -0.679 29.020 29.700 -0.002 0.000 0.763 51 E HN 0.365 nan 8.360 nan 0.000 0.491 52 D N 1.429 121.826 120.400 -0.005 0.000 2.400 52 D HA 0.057 4.697 4.640 0.000 0.000 0.238 52 D C 0.163 176.458 176.300 -0.007 0.000 1.157 52 D CA 0.494 54.490 54.000 -0.007 0.000 0.889 52 D CB 0.590 41.385 40.800 -0.008 0.000 1.199 52 D HN -0.183 nan 8.370 nan 0.000 0.436 53 K N 0.294 120.688 120.400 -0.010 0.000 2.259 53 K HA 0.671 4.991 4.320 0.000 0.000 0.249 53 K C -0.710 175.882 176.600 -0.014 0.000 0.942 53 K CA -0.908 55.373 56.287 -0.010 0.000 0.816 53 K CB 2.284 34.778 32.500 -0.009 0.000 1.155 53 K HN 0.404 nan 8.250 nan 0.000 0.428 54 A N 3.702 126.514 122.820 -0.013 0.000 2.289 54 A HA 0.602 4.922 4.320 0.000 0.000 0.298 54 A C 0.176 177.747 177.584 -0.022 0.000 1.208 54 A CA -0.674 51.352 52.037 -0.019 0.000 0.845 54 A CB -0.237 18.755 19.000 -0.015 0.000 1.125 54 A HN 0.740 nan 8.150 nan 0.000 0.517 55 I N -0.298 120.254 120.570 -0.030 0.000 2.740 55 I HA 0.725 4.895 4.170 0.000 0.000 0.303 55 I C -0.852 175.239 176.117 -0.042 0.000 1.044 55 I CA -1.080 60.203 61.300 -0.028 0.000 1.064 55 I CB 1.957 39.945 38.000 -0.021 0.000 1.249 55 I HN 0.427 nan 8.210 nan 0.000 0.433 56 I N 3.406 123.955 120.570 -0.035 0.000 2.378 56 I HA 0.478 4.649 4.170 0.000 0.000 0.291 56 I C -0.231 175.869 176.117 -0.027 0.000 0.992 56 I CA -0.061 61.210 61.300 -0.047 0.000 1.154 56 I CB 1.834 39.812 38.000 -0.037 0.000 1.315 56 I HN 0.698 nan 8.210 nan 0.000 0.448 57 S N 5.980 121.658 115.700 -0.038 0.000 2.697 57 S HA 0.697 5.167 4.470 0.000 0.000 0.289 57 S C -0.634 173.986 174.600 0.033 0.000 1.149 57 S CA -0.681 57.540 58.200 0.036 0.000 0.850 57 S CB 2.425 65.709 63.200 0.141 0.000 1.151 57 S HN 0.367 nan 8.310 nan 0.000 0.491 58 I N 1.648 122.301 120.570 0.139 0.000 2.498 58 I HA 0.445 4.615 4.170 0.000 0.000 0.290 58 I C -1.599 174.757 176.117 0.398 0.000 1.032 58 I CA -0.456 60.939 61.300 0.159 0.000 1.073 58 I CB 1.445 39.498 38.000 0.088 0.000 1.251 58 I HN 0.396 nan 8.210 nan 0.000 0.426 59 F N 4.653 124.641 119.950 0.063 0.000 2.427 59 F HA 0.488 5.015 4.527 -0.000 0.000 0.346 59 F C 0.382 176.286 175.800 0.173 0.000 1.120 59 F CA -1.041 57.031 58.000 0.120 0.000 1.033 59 F CB 1.446 40.549 39.000 0.172 0.000 1.126 59 F HN 0.323 nan 8.300 nan 0.000 0.462 60 R N 2.699 123.355 120.500 0.259 0.000 2.272 60 R HA 0.755 5.095 4.340 0.000 0.000 0.323 60 R C -1.202 175.202 176.300 0.174 0.000 1.002 60 R CA -0.315 55.891 56.100 0.177 0.000 0.900 60 R CB 0.464 30.816 30.300 0.087 0.000 1.151 60 R HN 0.717 nan 8.270 nan 0.000 0.507 61 A N 3.555 126.530 122.820 0.258 0.000 2.325 61 A HA 0.452 4.772 4.320 0.000 0.000 0.333 61 A C -0.940 176.745 177.584 0.168 0.000 1.155 61 A CA -0.842 51.327 52.037 0.219 0.000 0.814 61 A CB 0.987 20.167 19.000 0.301 0.000 1.206 61 A HN 0.709 nan 8.150 nan 0.000 0.482 62 D N 0.935 121.407 120.400 0.120 0.000 2.229 62 D HA 0.524 5.164 4.640 0.000 0.000 0.249 62 D C 0.457 176.820 176.300 0.105 0.000 1.027 62 D CA 0.222 54.279 54.000 0.095 0.000 0.923 62 D CB 1.802 42.641 40.800 0.066 0.000 1.174 62 D HN 0.707 nan 8.370 nan 0.000 0.443 63 A N 1.737 124.613 122.820 0.093 0.000 2.425 63 A HA 0.180 4.500 4.320 0.000 0.000 0.242 63 A C 0.267 177.896 177.584 0.075 0.000 1.077 63 A CA -0.248 51.843 52.037 0.090 0.000 0.781 63 A CB 0.329 19.374 19.000 0.075 0.000 1.020 63 A HN 0.353 nan 8.150 nan 0.000 0.494 64 Q N 0.950 120.793 119.800 0.073 0.000 2.226 64 Q HA 0.263 4.603 4.340 0.000 0.000 0.256 64 Q C -0.561 175.464 176.000 0.042 0.000 0.962 64 Q CA -0.652 55.189 55.803 0.063 0.000 0.887 64 Q CB 1.115 29.898 28.738 0.075 0.000 1.282 64 Q HN 0.752 nan 8.270 nan 0.000 0.449 68 L N 0.789 121.979 121.223 -0.054 0.000 2.309 68 L HA 0.618 4.958 4.340 0.000 0.000 0.282 68 L C -0.131 176.706 176.870 -0.054 0.000 1.036 68 L CA 0.370 55.180 54.840 -0.050 0.000 0.806 68 L CB 1.662 43.670 42.059 -0.085 0.000 1.220 68 L HN 0.475 nan 8.230 nan 0.000 0.429 69 T N 4.705 119.247 114.554 -0.020 0.000 2.762 69 T HA 0.311 4.661 4.350 0.000 0.000 0.303 69 T C -0.177 174.533 174.700 0.016 0.000 0.977 69 T CA -0.343 61.754 62.100 -0.006 0.000 0.961 69 T CB 0.478 69.358 68.868 0.020 0.000 0.944 69 T HN 0.386 nan 8.240 nan 0.000 0.481 70 V N 6.499 126.406 119.914 -0.011 0.000 2.403 70 V HA 0.156 4.276 4.120 0.000 0.000 0.265 70 V C 0.930 177.138 176.094 0.190 0.000 1.034 70 V CA 0.095 62.425 62.300 0.050 0.000 1.036 70 V CB -0.647 31.174 31.823 -0.002 0.000 1.032 70 V HN 0.693 nan 8.190 nan 0.000 0.478 74 E N 1.324 121.572 120.200 0.081 0.000 2.359 74 E HA 0.848 5.198 4.350 0.000 0.000 0.266 74 E C -1.404 174.924 176.600 -0.453 0.000 0.920 74 E CA -1.058 55.330 56.400 -0.020 0.000 0.788 74 E CB 3.121 32.777 29.700 -0.073 0.000 1.279 74 E HN 0.606 nan 8.360 nan 0.000 0.438 75 R N 0.353 120.432 120.500 -0.700 0.000 2.739 75 R HA 0.475 4.816 4.340 0.000 0.000 0.271 75 R C -1.242 174.729 176.300 -0.548 0.000 1.010 75 R CA -0.981 54.525 56.100 -0.991 0.000 0.897 75 R CB 1.316 30.679 30.300 -1.561 0.000 1.236 75 R HN 0.538 nan 8.270 nan 0.000 0.466 76 H N 1.863 120.812 119.070 -0.202 0.000 2.697 76 H HA 0.225 4.782 4.556 0.000 0.000 0.270 76 H C -1.866 173.401 175.328 -0.102 0.000 1.188 76 H CA -2.495 53.511 56.048 -0.070 0.000 1.322 76 H CB 1.658 31.453 29.762 0.055 0.000 1.405 76 H HN 0.490 nan 8.280 nan 0.000 0.502 77 P HA -0.065 nan 4.420 nan 0.000 0.225 77 P C 0.880 178.179 177.300 -0.001 0.000 1.148 77 P CA 0.744 63.814 63.100 -0.049 0.000 0.779 77 P CB 0.666 32.327 31.700 -0.065 0.000 0.780 78 L N -2.002 119.236 121.223 0.025 0.000 2.693 78 L HA 0.474 4.814 4.340 0.000 0.000 0.235 78 L C 1.045 177.930 176.870 0.024 0.000 1.127 78 L CA -0.158 54.691 54.840 0.016 0.000 0.914 78 L CB 0.246 42.308 42.059 0.005 0.000 1.193 78 L HN -0.001 nan 8.230 nan 0.000 0.502 79 G N -0.502 108.334 108.800 0.059 0.000 2.547 79 G HA2 0.362 4.323 3.960 0.000 0.000 0.291 79 G HA3 0.362 4.323 3.960 0.000 0.000 0.291 79 G C -0.988 173.995 174.900 0.138 0.000 1.471 79 G CA -0.236 44.903 45.100 0.064 0.000 0.798 79 G HN -0.048 nan 8.290 nan 0.000 0.504 80 S N -0.895 114.885 115.700 0.133 0.000 2.669 80 S HA 0.747 5.217 4.470 0.000 0.000 0.270 80 S C -0.139 174.586 174.600 0.208 0.000 1.225 80 S CA -0.464 57.861 58.200 0.210 0.000 0.991 80 S CB 1.959 65.268 63.200 0.183 0.000 0.987 80 S HN 0.918 nan 8.310 nan 0.000 0.552 81 Q N -0.166 119.804 119.800 0.283 0.000 2.263 81 Q HA 0.575 4.915 4.340 0.000 0.000 0.262 81 Q C -1.732 174.383 176.000 0.190 0.000 0.984 81 Q CA -0.723 55.211 55.803 0.218 0.000 0.813 81 Q CB 1.774 30.739 28.738 0.379 0.000 1.299 81 Q HN 1.034 nan 8.270 nan 0.000 0.428 82 A N 3.497 126.304 122.820 -0.023 0.000 2.337 82 A HA 0.837 5.157 4.320 0.000 0.000 0.329 82 A C -1.571 175.864 177.584 -0.249 0.000 1.146 82 A CA -0.379 51.625 52.037 -0.054 0.000 0.800 82 A CB 0.678 19.644 19.000 -0.056 0.000 1.220 82 A HN 0.611 nan 8.150 nan 0.000 0.472 83 F N 1.391 121.230 119.950 -0.185 0.000 2.477 83 F HA 0.603 5.130 4.527 0.000 0.000 0.335 83 F C -0.478 175.276 175.800 -0.076 0.000 1.130 83 F CA -0.384 57.495 58.000 -0.202 0.000 0.948 83 F CB 1.979 40.794 39.000 -0.309 0.000 1.154 83 F HN 0.287 nan 8.300 nan 0.000 0.439 84 I N 5.488 126.114 120.570 0.093 0.000 2.447 84 I HA 0.413 4.583 4.170 0.000 0.000 0.287 84 I C -2.497 173.668 176.117 0.080 0.000 1.023 84 I CA -2.319 59.034 61.300 0.088 0.000 1.083 84 I CB 1.757 39.761 38.000 0.007 0.000 1.245 84 I HN 0.284 nan 8.210 nan 0.000 0.434 85 P HA 0.176 nan 4.420 nan 0.000 0.266 85 P C 0.366 177.578 177.300 -0.146 0.000 1.195 85 P CA 0.062 63.069 63.100 -0.156 0.000 0.768 85 P CB 0.710 32.389 31.700 -0.036 0.000 0.838 86 L N 2.166 123.249 121.223 -0.233 0.000 2.575 86 L HA 0.180 4.520 4.340 0.000 0.000 0.228 86 L C 1.351 178.142 176.870 -0.132 0.000 1.075 86 L CA 0.472 55.224 54.840 -0.147 0.000 0.867 86 L CB 0.007 41.986 42.059 -0.133 0.000 1.097 86 L HN 0.344 nan 8.230 nan 0.000 0.485 87 L N -0.575 120.544 121.223 -0.172 0.000 2.769 87 L HA 0.370 4.710 4.340 0.000 0.000 0.240 87 L C 1.286 178.103 176.870 -0.088 0.000 1.163 87 L CA 0.353 55.120 54.840 -0.122 0.000 0.962 87 L CB 0.142 42.119 42.059 -0.136 0.000 1.258 87 L HN 0.334 nan 8.230 nan 0.000 0.513 88 G N 0.401 109.154 108.800 -0.079 0.000 2.155 88 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 88 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 88 G C 0.123 175.014 174.900 -0.015 0.000 0.983 88 G CA -0.039 45.038 45.100 -0.038 0.000 0.676 88 G HN 0.414 nan 8.290 nan 0.000 0.528 89 N N 1.666 120.350 118.700 -0.027 0.000 2.518 89 N HA 0.430 5.170 4.740 0.000 0.000 0.283 89 N C -2.157 173.432 175.510 0.132 0.000 1.119 89 N CA -1.137 51.926 53.050 0.022 0.000 0.983 89 N CB 1.579 40.057 38.487 -0.014 0.000 1.139 89 N HN 0.202 nan 8.380 nan 0.000 0.465 90 P HA 0.235 nan 4.420 nan 0.000 0.274 90 P C -0.955 176.531 177.300 0.310 0.000 1.237 90 P CA -0.086 63.112 63.100 0.164 0.000 0.793 90 P CB 0.520 32.256 31.700 0.060 0.000 0.977 91 F N -1.018 118.980 119.950 0.080 0.000 2.711 91 F HA 0.645 5.172 4.527 0.000 0.000 0.313 91 F C -1.741 174.094 175.800 0.057 0.000 1.141 91 F CA -1.462 56.609 58.000 0.118 0.000 0.941 91 F CB 0.827 39.998 39.000 0.285 0.000 1.349 91 F HN 0.013 nan 8.300 nan 0.000 0.464 92 L N 2.083 123.366 121.223 0.099 0.000 2.344 92 L HA 0.686 5.026 4.340 0.000 0.000 0.272 92 L C -0.818 176.044 176.870 -0.015 0.000 1.035 92 L CA -0.963 53.850 54.840 -0.046 0.000 0.807 92 L CB 1.939 43.997 42.059 -0.001 0.000 1.237 92 L HN 0.583 nan 8.230 nan 0.000 0.442 93 I N 1.789 122.339 120.570 -0.033 0.000 2.534 93 I HA 0.402 4.572 4.170 0.000 0.000 0.288 93 I C -1.025 175.169 176.117 0.129 0.000 1.077 93 I CA -0.594 60.757 61.300 0.086 0.000 1.051 93 I CB 2.391 40.432 38.000 0.069 0.000 1.234 93 I HN 0.132 nan 8.210 nan 0.000 0.425 94 V N 6.762 126.752 119.914 0.126 0.000 2.444 94 V HA 0.684 4.804 4.120 0.000 0.000 0.294 94 V C -0.286 175.863 176.094 0.092 0.000 1.022 94 V CA -0.592 61.745 62.300 0.062 0.000 0.850 94 V CB 1.985 33.810 31.823 0.004 0.000 0.992 94 V HN 0.538 nan 8.190 nan 0.000 0.426 95 V N 1.802 121.709 119.914 -0.011 0.000 3.181 95 V HA 1.102 5.222 4.120 0.000 0.000 0.308 95 V C -0.459 175.535 176.094 -0.166 0.000 1.214 95 V CA -0.829 61.411 62.300 -0.100 0.000 1.053 95 V CB 1.941 33.590 31.823 -0.290 0.000 1.069 95 V HN 1.263 nan 8.190 nan 0.000 0.441 96 A N 1.701 124.538 122.820 0.028 0.000 2.549 96 A HA 1.009 5.329 4.320 0.000 0.000 0.297 96 A C -3.231 174.629 177.584 0.459 0.000 1.061 96 A CA -1.824 50.339 52.037 0.210 0.000 0.690 96 A CB 1.812 20.898 19.000 0.144 0.000 1.287 96 A HN 0.732 nan 8.150 nan 0.000 0.402 97 P HA 0.263 nan 4.420 nan 0.000 0.269 97 P C 0.314 177.810 177.300 0.326 0.000 1.217 97 P CA -0.140 63.171 63.100 0.353 0.000 0.783 97 P CB 0.346 32.159 31.700 0.188 0.000 0.898 98 V N -0.994 119.049 119.914 0.215 0.000 3.032 98 V HA 0.615 4.735 4.120 0.000 0.000 0.307 98 V C 0.548 176.780 176.094 0.230 0.000 1.097 98 V CA 0.451 62.868 62.300 0.193 0.000 1.191 98 V CB -0.539 31.331 31.823 0.078 0.000 0.964 98 V HN 0.909 nan 8.190 nan 0.000 0.494 99 G N 1.760 110.740 108.800 0.299 0.000 2.340 99 G HA2 0.221 4.181 3.960 0.000 0.000 0.300 99 G HA3 0.221 4.181 3.960 0.000 0.000 0.300 99 G C -0.390 174.703 174.900 0.321 0.000 1.488 99 G CA -0.002 45.238 45.100 0.234 0.000 0.878 99 G HN 0.602 nan 8.290 nan 0.000 0.618 100 D N -0.208 120.299 120.400 0.178 0.000 2.190 100 D HA 0.117 4.757 4.640 0.000 0.000 0.200 100 D C 1.347 177.765 176.300 0.196 0.000 0.992 100 D CA 2.299 56.407 54.000 0.181 0.000 0.854 100 D CB 0.161 41.019 40.800 0.097 0.000 0.936 100 D HN 0.956 nan 8.370 nan 0.000 0.462 101 A N 0.196 122.998 122.820 -0.030 0.000 2.520 101 A HA 0.501 4.821 4.320 0.000 0.000 0.298 101 A C -2.695 174.420 177.584 -0.781 0.000 1.051 101 A CA -1.272 50.441 52.037 -0.541 0.000 0.690 101 A CB 1.897 20.614 19.000 -0.472 0.000 1.281 101 A HN -0.214 nan 8.150 nan 0.000 0.402 102 P HA 0.234 nan 4.420 nan 0.000 0.271 102 P C -0.408 176.687 177.300 -0.342 0.000 1.220 102 P CA 0.194 62.730 63.100 -0.940 0.000 0.768 102 P CB 0.883 31.934 31.700 -1.082 0.000 0.848 103 V N 3.426 123.255 119.914 -0.140 0.000 2.408 103 V HA 0.005 4.125 4.120 0.000 0.000 0.267 103 V C 2.145 178.206 176.094 -0.054 0.000 1.047 103 V CA 0.339 62.604 62.300 -0.058 0.000 0.937 103 V CB 0.437 32.238 31.823 -0.035 0.000 0.999 103 V HN 0.727 nan 8.190 nan 0.000 0.472 104 S N 5.107 120.738 115.700 -0.114 0.000 2.372 104 S HA -0.170 4.300 4.470 0.000 0.000 0.227 104 S C 2.028 176.492 174.600 -0.226 0.000 1.044 104 S CA 2.247 60.229 58.200 -0.363 0.000 1.050 104 S CB -0.413 62.513 63.200 -0.457 0.000 0.901 104 S HN 1.036 nan 8.310 nan 0.000 0.447 105 G N 0.183 108.903 108.800 -0.134 0.000 2.625 105 G HA2 0.070 4.030 3.960 0.000 0.000 0.214 105 G HA3 0.070 4.030 3.960 0.000 0.000 0.214 105 G C 1.102 175.969 174.900 -0.055 0.000 1.132 105 G CA 0.399 45.444 45.100 -0.092 0.000 0.782 105 G HN 0.558 nan 8.290 nan 0.000 0.538 106 L N 0.569 121.771 121.223 -0.035 0.000 2.693 106 L HA 0.236 4.576 4.340 0.000 0.000 0.235 106 L C 0.423 177.315 176.870 0.036 0.000 1.127 106 L CA -0.361 54.495 54.840 0.027 0.000 0.914 106 L CB 0.667 42.767 42.059 0.068 0.000 1.193 106 L HN -0.117 nan 8.230 nan 0.000 0.502 107 V N 1.930 121.821 119.914 -0.040 0.000 2.655 107 V HA 0.089 4.209 4.120 0.000 0.000 0.300 107 V C 0.395 176.424 176.094 -0.109 0.000 1.044 107 V CA 0.157 62.418 62.300 -0.065 0.000 1.095 107 V CB 0.521 32.277 31.823 -0.112 0.000 0.952 107 V HN 0.282 nan 8.190 nan 0.000 0.485 108 R N 2.908 123.306 120.500 -0.170 0.000 2.807 108 R HA 0.839 5.179 4.340 0.000 0.000 0.276 108 R C -0.729 175.365 176.300 -0.343 0.000 0.979 108 R CA -0.713 55.207 56.100 -0.300 0.000 0.928 108 R CB 2.233 32.311 30.300 -0.369 0.000 1.191 108 R HN 0.725 nan 8.270 nan 0.000 0.471 109 A N 2.291 124.832 122.820 -0.465 0.000 2.343 109 A HA 0.796 5.116 4.320 0.000 0.000 0.316 109 A C -1.295 175.984 177.584 -0.508 0.000 1.104 109 A CA -0.523 51.314 52.037 -0.333 0.000 0.768 109 A CB 0.764 19.631 19.000 -0.221 0.000 1.213 109 A HN 0.512 nan 8.150 nan 0.000 0.456 110 F N 0.464 120.359 119.950 -0.091 0.000 2.577 110 F HA 0.706 5.233 4.527 -0.000 0.000 0.318 110 F C 0.475 176.155 175.800 -0.201 0.000 1.065 110 F CA -0.514 57.413 58.000 -0.122 0.000 0.929 110 F CB 2.262 41.183 39.000 -0.131 0.000 1.237 110 F HN 0.611 nan 8.300 nan 0.000 0.468 111 R N 1.408 121.910 120.500 0.003 0.000 2.409 111 R HA 0.495 4.835 4.340 0.000 0.000 0.313 111 R C -0.818 175.360 176.300 -0.202 0.000 0.953 111 R CA -0.361 55.662 56.100 -0.129 0.000 0.849 111 R CB 1.639 31.895 30.300 -0.073 0.000 1.171 111 R HN 0.750 nan 8.270 nan 0.000 0.458 112 S N 2.233 117.688 115.700 -0.408 0.000 2.580 112 S HA 0.027 4.497 4.470 0.000 0.000 0.274 112 S C 0.826 175.331 174.600 -0.159 0.000 1.329 112 S CA -0.606 57.370 58.200 -0.373 0.000 1.036 112 S CB 0.684 63.489 63.200 -0.659 0.000 0.919 112 S HN 0.801 nan 8.310 nan 0.000 0.515 113 N N 2.817 121.461 118.700 -0.093 0.000 2.449 113 N HA 0.208 4.948 4.740 0.000 0.000 0.191 113 N C 1.180 176.689 175.510 -0.001 0.000 1.161 113 N CA 0.721 53.747 53.050 -0.040 0.000 0.863 113 N CB -0.122 38.340 38.487 -0.042 0.000 0.980 113 N HN 0.985 nan 8.380 nan 0.000 0.458 114 G N 0.273 109.097 108.800 0.041 0.000 2.258 114 G HA2 -0.313 3.647 3.960 0.000 0.000 0.233 114 G HA3 -0.313 3.647 3.960 0.000 0.000 0.233 114 G C 0.958 175.885 174.900 0.045 0.000 1.006 114 G CA 0.102 45.248 45.100 0.076 0.000 0.620 114 G HN 0.442 nan 8.290 nan 0.000 0.511 115 R N 0.277 120.781 120.500 0.007 0.000 2.509 115 R HA 0.291 4.631 4.340 0.000 0.000 0.300 115 R C 0.202 176.482 176.300 -0.035 0.000 0.985 115 R CA 0.051 56.136 56.100 -0.025 0.000 1.092 115 R CB 0.529 30.796 30.300 -0.055 0.000 1.237 115 R HN 0.461 nan 8.270 nan 0.000 0.546 116 Q N -0.261 119.538 119.800 -0.001 0.000 2.340 116 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 116 Q C -0.331 175.710 176.000 0.070 0.000 1.031 116 Q CA -0.698 55.087 55.803 -0.030 0.000 0.804 116 Q CB 2.528 31.198 28.738 -0.113 0.000 1.286 116 Q HN 0.153 nan 8.270 nan 0.000 0.448 117 G N 0.403 109.220 108.800 0.028 0.000 2.667 117 G HA2 0.754 4.714 3.960 0.000 0.000 0.310 117 G HA3 0.754 4.714 3.960 0.000 0.000 0.310 117 G C -0.845 174.026 174.900 -0.048 0.000 1.259 117 G CA -0.640 44.520 45.100 0.100 0.000 1.019 117 G HN 0.498 nan 8.290 nan 0.000 0.496 118 V N -2.049 117.829 119.914 -0.060 0.000 3.007 118 V HA 0.781 4.901 4.120 0.000 0.000 0.311 118 V C -1.202 174.781 176.094 -0.185 0.000 1.120 118 V CA -1.381 60.764 62.300 -0.259 0.000 0.980 118 V CB 1.987 33.453 31.823 -0.595 0.000 1.033 118 V HN 0.689 nan 8.190 nan 0.000 0.429 119 N N 1.493 120.134 118.700 -0.097 0.000 2.491 119 N HA 0.490 5.230 4.740 0.000 0.000 0.274 119 N C -1.474 174.067 175.510 0.052 0.000 1.023 119 N CA -0.489 52.554 53.050 -0.012 0.000 0.902 119 N CB 1.125 39.655 38.487 0.072 0.000 1.267 119 N HN 0.763 nan 8.380 nan 0.000 0.503 120 Y N 2.157 122.606 120.300 0.247 0.000 2.393 120 Y HA 0.162 4.712 4.550 -0.000 0.000 0.338 120 Y C 1.120 177.167 175.900 0.245 0.000 1.029 120 Y CA -0.396 57.847 58.100 0.239 0.000 1.239 120 Y CB 0.386 39.031 38.460 0.309 0.000 1.170 120 Y HN 0.416 nan 8.280 nan 0.000 0.515 121 H N 2.077 121.310 119.070 0.272 0.000 2.757 121 H HA 0.072 4.628 4.556 -0.000 0.000 0.370 121 H C 0.450 175.865 175.328 0.144 0.000 1.172 121 H CA -0.853 55.288 56.048 0.155 0.000 1.426 121 H CB 0.617 30.424 29.762 0.075 0.000 1.438 121 H HN 0.556 nan 8.280 nan 0.000 0.612 122 R N 1.147 121.778 120.500 0.217 0.000 2.537 122 R HA -0.067 4.273 4.340 0.000 0.000 0.281 122 R C 0.841 177.167 176.300 0.043 0.000 0.988 122 R CA 1.116 57.286 56.100 0.117 0.000 1.077 122 R CB -0.248 30.087 30.300 0.059 0.000 0.932 122 R HN 1.030 nan 8.270 nan 0.000 0.409 123 G N 2.452 111.220 108.800 -0.053 0.000 2.225 123 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 123 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 123 G C 0.028 174.722 174.900 -0.344 0.000 0.988 123 G CA 0.081 45.053 45.100 -0.213 0.000 0.625 123 G HN 0.575 nan 8.290 nan 0.000 0.527 124 V N 1.133 120.949 119.914 -0.164 0.000 2.585 124 V HA 0.368 4.488 4.120 0.000 0.000 0.296 124 V C 0.774 176.572 176.094 -0.493 0.000 1.035 124 V CA -0.088 62.145 62.300 -0.112 0.000 1.084 124 V CB 0.334 32.255 31.823 0.164 0.000 0.953 124 V HN 0.289 nan 8.190 nan 0.000 0.483 125 W N 5.244 126.368 121.300 -0.293 0.000 2.238 125 W HA 0.538 5.199 4.660 0.000 0.000 0.321 125 W C 0.293 176.520 176.519 -0.487 0.000 1.293 125 W CA 0.162 57.224 57.345 -0.471 0.000 1.204 125 W CB 0.384 29.706 29.460 -0.230 0.000 1.167 125 W HN 0.824 nan 8.180 nan 0.000 0.553 126 H N -1.229 117.807 119.070 -0.057 0.000 3.042 126 H HA 0.361 4.917 4.556 -0.000 0.000 0.346 126 H C -1.667 173.583 175.328 -0.130 0.000 1.294 126 H CA -1.422 54.495 56.048 -0.217 0.000 1.141 126 H CB 0.658 29.944 29.762 -0.793 0.000 1.872 126 H HN 0.513 nan 8.280 nan 0.000 0.541 127 H N 0.620 119.704 119.070 0.024 0.000 2.481 127 H HA 0.435 4.991 4.556 0.000 0.000 0.339 127 H C -2.346 172.957 175.328 -0.040 0.000 1.131 127 H CA -1.883 54.169 56.048 0.007 0.000 1.301 127 H CB 1.011 30.780 29.762 0.011 0.000 1.476 127 H HN 0.506 nan 8.280 nan 0.000 0.529 128 P HA -0.108 nan 4.420 nan 0.000 0.265 128 P C -0.689 176.617 177.300 0.010 0.000 1.187 128 P CA -0.003 63.017 63.100 -0.134 0.000 0.766 128 P CB 0.414 32.002 31.700 -0.187 0.000 0.820 129 V N 5.083 124.938 119.914 -0.098 0.000 2.742 129 V HA -0.144 3.976 4.120 0.000 0.000 0.302 129 V C -0.224 175.870 176.094 0.001 0.000 1.133 129 V CA 1.009 63.174 62.300 -0.225 0.000 1.284 129 V CB -0.691 30.924 31.823 -0.347 0.000 0.850 129 V HN 0.240 nan 8.190 nan 0.000 0.494 130 L N 7.842 129.094 121.223 0.048 0.000 2.324 130 L HA 0.420 4.760 4.340 0.000 0.000 0.274 130 L C 0.491 177.490 176.870 0.215 0.000 1.012 130 L CA -0.443 54.474 54.840 0.130 0.000 0.859 130 L CB 1.671 43.784 42.059 0.090 0.000 1.224 130 L HN 0.833 nan 8.230 nan 0.000 0.429 131 T N -1.127 113.565 114.554 0.231 0.000 2.849 131 T HA 0.482 4.832 4.350 0.000 0.000 0.284 131 T C 0.997 175.817 174.700 0.200 0.000 1.004 131 T CA -0.485 61.796 62.100 0.302 0.000 1.021 131 T CB 1.873 70.909 68.868 0.281 0.000 1.013 131 T HN 0.392 nan 8.240 nan 0.000 0.527 132 I N -0.586 120.098 120.570 0.191 0.000 3.039 132 I HA 0.155 4.325 4.170 0.000 0.000 0.270 132 I C 1.121 177.291 176.117 0.088 0.000 1.150 132 I CA 0.021 61.391 61.300 0.117 0.000 1.448 132 I CB 0.131 38.195 38.000 0.106 0.000 1.197 132 I HN 0.607 nan 8.210 nan 0.000 0.450 133 E N 1.987 122.240 120.200 0.089 0.000 2.374 133 E HA 0.002 4.352 4.350 0.000 0.000 0.260 133 E C 0.934 177.571 176.600 0.061 0.000 1.101 133 E CA -0.028 56.406 56.400 0.057 0.000 0.907 133 E CB 0.723 30.444 29.700 0.035 0.000 1.014 133 E HN 0.271 nan 8.360 nan 0.000 0.427 134 K N 1.179 121.606 120.400 0.045 0.000 2.113 134 K HA -0.176 4.144 4.320 0.000 0.000 0.208 134 K C 1.033 177.665 176.600 0.053 0.000 1.047 134 K CA 1.275 57.590 56.287 0.045 0.000 0.928 134 K CB 0.321 32.840 32.500 0.032 0.000 0.716 134 K HN 0.210 nan 8.250 nan 0.000 0.446 135 R N 0.298 120.824 120.500 0.044 0.000 2.651 135 R HA 0.200 4.540 4.340 0.000 0.000 0.278 135 R C -2.117 174.194 176.300 0.019 0.000 1.010 135 R CA -0.586 55.542 56.100 0.046 0.000 0.896 135 R CB 2.068 32.387 30.300 0.031 0.000 1.211 135 R HN 0.073 nan 8.270 nan 0.000 0.456 136 D N 0.968 121.382 120.400 0.023 0.000 2.661 136 D HA 0.325 4.965 4.640 0.000 0.000 0.228 136 D C -1.691 174.504 176.300 -0.175 0.000 1.210 136 D CA -0.334 53.591 54.000 -0.124 0.000 0.826 136 D CB 2.211 42.902 40.800 -0.183 0.000 1.542 136 D HN 0.403 nan 8.370 nan 0.000 0.447 137 D N 0.874 121.058 120.400 -0.361 0.000 2.256 137 D HA 0.500 5.140 4.640 0.000 0.000 0.246 137 D C -0.697 175.282 176.300 -0.536 0.000 1.042 137 D CA -0.008 53.844 54.000 -0.248 0.000 0.841 137 D CB 0.884 41.604 40.800 -0.134 0.000 1.223 137 D HN 0.143 nan 8.370 nan 0.000 0.470 138 F N 0.838 120.776 119.950 -0.021 0.000 2.565 138 F HA 0.371 4.897 4.527 -0.000 0.000 0.313 138 F C -0.332 175.378 175.800 -0.149 0.000 1.091 138 F CA -1.218 56.720 58.000 -0.104 0.000 0.915 138 F CB 1.492 40.441 39.000 -0.086 0.000 1.208 138 F HN 0.063 nan 8.300 nan 0.000 0.453 139 L N 3.599 124.819 121.223 -0.004 0.000 2.292 139 L HA 0.714 5.054 4.340 0.000 0.000 0.284 139 L C -0.928 175.788 176.870 -0.257 0.000 1.065 139 L CA -0.349 54.433 54.840 -0.096 0.000 0.806 139 L CB 1.061 43.076 42.059 -0.073 0.000 1.175 139 L HN 0.398 nan 8.230 nan 0.000 0.431 140 V N 5.688 125.370 119.914 -0.388 0.000 2.540 140 V HA 0.555 4.675 4.120 0.000 0.000 0.302 140 V C -0.679 175.190 176.094 -0.375 0.000 1.035 140 V CA -0.689 61.216 62.300 -0.658 0.000 0.873 140 V CB 2.046 33.125 31.823 -1.240 0.000 0.992 140 V HN 0.484 nan 8.190 nan 0.000 0.428 141 V N 4.804 124.527 119.914 -0.318 0.000 2.409 141 V HA 0.637 4.757 4.120 0.000 0.000 0.290 141 V C -0.734 175.274 176.094 -0.143 0.000 1.017 141 V CA -0.485 61.712 62.300 -0.172 0.000 0.841 141 V CB 1.494 33.252 31.823 -0.108 0.000 1.003 141 V HN 1.107 nan 8.190 nan 0.000 0.426 142 D N 3.088 123.421 120.400 -0.112 0.000 2.798 142 D HA 0.422 5.063 4.640 0.000 0.000 0.308 142 D C -0.450 175.815 176.300 -0.059 0.000 1.187 142 D CA -1.022 52.931 54.000 -0.078 0.000 1.033 142 D CB 1.132 41.867 40.800 -0.107 0.000 1.445 142 D HN 0.273 nan 8.370 nan 0.000 0.550 143 R N 0.081 120.544 120.500 -0.062 0.000 2.349 143 R HA 0.521 4.861 4.340 0.000 0.000 0.299 143 R C -1.121 175.144 176.300 -0.058 0.000 1.027 143 R CA -0.311 55.760 56.100 -0.049 0.000 0.958 143 R CB 0.968 31.247 30.300 -0.035 0.000 1.047 143 R HN 0.459 nan 8.270 nan 0.000 0.468 144 S N 2.199 117.877 115.700 -0.037 0.000 2.552 144 S HA 0.772 5.242 4.470 0.000 0.000 0.314 144 S C -0.704 173.882 174.600 -0.022 0.000 1.099 144 S CA -0.000 58.181 58.200 -0.031 0.000 1.070 144 S CB 1.121 64.307 63.200 -0.022 0.000 0.998 144 S HN 0.901 nan 8.310 nan 0.000 0.474 145 G N 2.238 111.025 108.800 -0.022 0.000 2.428 145 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 145 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 145 G C -0.711 174.181 174.900 -0.012 0.000 1.303 145 G CA -0.122 44.969 45.100 -0.014 0.000 0.825 145 G HN 1.128 nan 8.290 nan 0.000 0.484 146 S N -1.176 114.519 115.700 -0.007 0.000 2.681 146 S HA 0.850 5.320 4.470 0.000 0.000 0.270 146 S C 0.846 175.444 174.600 -0.003 0.000 1.209 146 S CA 0.884 59.081 58.200 -0.004 0.000 0.988 146 S CB 1.140 64.338 63.200 -0.002 0.000 1.006 146 S HN 2.807 nan 8.310 nan 0.000 0.558 147 G N 0.751 109.552 108.800 0.001 0.000 2.685 147 G HA2 -0.126 3.834 3.960 0.000 0.000 0.387 147 G HA3 -0.126 3.834 3.960 0.000 0.000 0.387 147 G C -0.705 174.198 174.900 0.006 0.000 1.324 147 G CA -0.288 44.814 45.100 0.004 0.000 0.878 147 G HN 1.250 nan 8.290 nan 0.000 0.527 148 N N 0.220 118.926 118.700 0.010 0.000 2.408 148 N HA 0.435 5.175 4.740 0.000 0.000 0.257 148 N C 0.303 175.825 175.510 0.019 0.000 1.064 148 N CA -0.196 52.865 53.050 0.017 0.000 0.952 148 N CB 0.976 39.475 38.487 0.021 0.000 1.093 148 N HN 0.641 nan 8.380 nan 0.000 0.490 149 N N 2.805 121.521 118.700 0.027 0.000 2.416 149 N HA 0.181 4.921 4.740 0.000 0.000 0.267 149 N C -1.866 173.734 175.510 0.150 0.000 1.294 149 N CA -0.381 52.694 53.050 0.042 0.000 0.891 149 N CB -0.129 38.344 38.487 -0.024 0.000 1.238 149 N HN 0.500 nan 8.380 nan 0.000 0.508 150 C N 0.753 120.128 119.300 0.126 0.000 3.044 150 C HA 0.394 4.854 4.460 0.000 0.000 0.382 150 C C -1.743 173.282 174.990 0.059 0.000 1.071 150 C CA -0.833 58.282 59.018 0.163 0.000 1.296 150 C CB -0.527 27.340 27.740 0.212 0.000 1.730 150 C HN 0.245 nan 8.230 nan 0.000 0.513 151 D N 3.589 123.974 120.400 -0.025 0.000 2.168 151 D HA 0.448 5.088 4.640 0.000 0.000 0.246 151 D C -0.309 176.049 176.300 0.096 0.000 1.050 151 D CA 0.163 54.176 54.000 0.023 0.000 0.857 151 D CB 1.938 42.725 40.800 -0.022 0.000 1.169 151 D HN 0.670 nan 8.370 nan 0.000 0.453 152 E N 0.785 121.087 120.200 0.169 0.000 2.187 152 E HA 0.237 4.587 4.350 0.000 0.000 0.268 152 E C -0.677 176.001 176.600 0.129 0.000 0.896 152 E CA -0.709 55.764 56.400 0.121 0.000 0.766 152 E CB 2.282 32.027 29.700 0.075 0.000 1.142 152 E HN 0.331 nan 8.360 nan 0.000 0.408 153 H N 3.206 122.173 119.070 -0.173 0.000 2.609 153 H HA 0.251 4.807 4.556 -0.000 0.000 0.344 153 H C -1.611 173.334 175.328 -0.638 0.000 1.040 153 H CA -0.626 55.209 56.048 -0.355 0.000 1.216 153 H CB 0.660 30.009 29.762 -0.689 0.000 1.529 153 H HN 0.527 nan 8.280 nan 0.000 0.519 154 Y N 4.724 124.623 120.300 -0.667 0.000 2.335 154 Y HA 0.202 4.752 4.550 -0.000 0.000 0.339 154 Y C -0.041 175.608 175.900 -0.418 0.000 0.987 154 Y CA -0.589 57.262 58.100 -0.415 0.000 1.140 154 Y CB 0.528 38.852 38.460 -0.227 0.000 1.173 154 Y HN 0.412 nan 8.280 nan 0.000 0.486 155 F N 1.026 121.019 119.950 0.073 0.000 2.444 155 F HA 0.223 4.750 4.527 0.000 0.000 0.331 155 F C 1.222 177.053 175.800 0.052 0.000 1.167 155 F CA -0.772 57.281 58.000 0.088 0.000 1.262 155 F CB 0.462 39.496 39.000 0.057 0.000 1.196 155 F HN 0.438 nan 8.300 nan 0.000 0.583 156 T N -1.878 112.832 114.554 0.260 0.000 2.788 156 T HA 0.157 4.507 4.350 0.000 0.000 0.287 156 T C 1.022 175.793 174.700 0.118 0.000 1.007 156 T CA -0.638 61.542 62.100 0.134 0.000 1.005 156 T CB 0.707 69.631 68.868 0.092 0.000 1.012 156 T HN 0.661 nan 8.240 nan 0.000 0.530 157 E N 0.444 120.686 120.200 0.070 0.000 2.070 157 E HA -0.192 4.158 4.350 0.000 0.000 0.197 157 E C 2.055 178.670 176.600 0.025 0.000 1.004 157 E CA 1.569 57.998 56.400 0.048 0.000 0.805 157 E CB -0.066 29.652 29.700 0.030 0.000 0.744 157 E HN 0.742 nan 8.360 nan 0.000 0.451 158 E N 0.465 120.675 120.200 0.016 0.000 2.338 158 E HA -0.091 4.260 4.350 0.000 0.000 0.197 158 E C 0.667 177.243 176.600 -0.039 0.000 1.007 158 E CA 0.424 56.818 56.400 -0.010 0.000 0.849 158 E CB 0.154 29.851 29.700 -0.006 0.000 0.774 158 E HN 0.337 nan 8.360 nan 0.000 0.506 162 I N 2.401 122.910 120.570 -0.101 0.000 2.378 162 I HA 0.531 4.701 4.170 0.000 0.000 0.291 162 I C -0.387 175.668 176.117 -0.103 0.000 0.992 162 I CA -0.362 60.887 61.300 -0.084 0.000 1.154 162 I CB 1.680 39.641 38.000 -0.065 0.000 1.315 162 I HN 0.356 nan 8.210 nan 0.000 0.448 163 L N 7.188 128.345 121.223 -0.110 0.000 2.295 163 L HA 0.551 4.891 4.340 0.000 0.000 0.281 163 L C -0.606 176.184 176.870 -0.133 0.000 1.018 163 L CA 0.023 54.785 54.840 -0.130 0.000 0.841 163 L CB 0.452 42.424 42.059 -0.144 0.000 1.218 163 L HN 0.539 nan 8.230 nan 0.000 0.424 164 N N 6.408 125.006 118.700 -0.170 0.000 2.904 164 N HA 0.412 5.152 4.740 0.000 0.000 0.257 164 N C -2.755 172.471 175.510 -0.472 0.000 1.363 164 N CA -1.697 51.208 53.050 -0.242 0.000 0.856 164 N CB 1.009 39.392 38.487 -0.175 0.000 1.166 164 N HN 0.365 nan 8.380 nan 0.000 0.499 165 P HA 0.211 nan 4.420 nan 0.000 0.275 165 P C -0.648 176.395 177.300 -0.430 0.000 1.228 165 P CA 0.168 63.066 63.100 -0.337 0.000 0.786 165 P CB 1.420 33.031 31.700 -0.148 0.000 0.927 166 H N 0.000 119.062 119.070 -0.013 0.000 2.539 166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 166 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 166 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496