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 1ifb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDV VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVREISG NELIQTYTYE GVEAKRIFKK E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.539 177.584 -0.075 0.000 1.274 1 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 F N 0.609 120.649 119.950 0.149 0.000 2.710 2 F HA 0.054 4.576 4.527 -0.007 0.000 0.298 2 F C 0.729 176.739 175.800 0.351 0.000 1.137 2 F CA 0.336 58.453 58.000 0.194 0.000 1.444 2 F CB 0.234 39.310 39.000 0.127 0.000 1.111 2 F HN 0.590 nan 8.300 nan 0.000 0.580 3 D N 0.587 121.193 120.400 0.343 0.000 2.533 3 D HA 0.353 5.006 4.640 0.022 0.000 0.236 3 D C 0.713 177.114 176.300 0.169 0.000 1.137 3 D CA 1.600 55.719 54.000 0.198 0.000 0.867 3 D CB 0.310 41.146 40.800 0.061 0.000 1.170 3 D HN 0.377 nan 8.370 nan 0.000 0.474 4 G N 1.095 109.950 108.800 0.093 0.000 2.352 4 G HA2 0.039 4.012 3.960 0.022 0.000 0.324 4 G HA3 0.039 4.012 3.960 0.022 0.000 0.324 4 G C -0.687 174.160 174.900 -0.088 0.000 1.249 4 G CA -0.466 44.586 45.100 -0.079 0.000 1.053 4 G HN 0.619 nan 8.290 nan 0.000 0.492 5 T N 0.009 114.399 114.554 -0.274 0.000 2.771 5 T HA 0.617 4.981 4.350 0.022 0.000 0.281 5 T C -1.259 173.275 174.700 -0.277 0.000 0.982 5 T CA -0.121 61.893 62.100 -0.144 0.000 0.978 5 T CB 0.412 69.235 68.868 -0.074 0.000 0.930 5 T HN 0.637 nan 8.240 nan 0.000 0.447 6 W N 4.457 125.787 121.300 0.049 0.000 2.538 6 W HA 0.548 5.257 4.660 0.081 0.000 0.322 6 W C 0.016 176.691 176.519 0.259 0.000 1.028 6 W CA -0.966 56.444 57.345 0.110 0.000 1.228 6 W CB 1.353 30.806 29.460 -0.012 0.000 1.356 6 W HN 0.397 nan 8.180 nan 0.000 0.452 7 K N 2.752 123.422 120.400 0.450 0.000 2.206 7 K HA 0.461 4.794 4.320 0.022 0.000 0.264 7 K C -0.177 176.593 176.600 0.283 0.000 0.967 7 K CA -0.947 55.550 56.287 0.350 0.000 0.844 7 K CB 1.679 34.279 32.500 0.167 0.000 1.099 7 K HN 0.357 nan 8.250 nan 0.000 0.441 8 V N 0.051 120.002 119.914 0.063 0.000 2.694 8 V HA -0.037 4.096 4.120 0.022 0.000 0.306 8 V C 0.428 176.401 176.094 -0.201 0.000 1.054 8 V CA 0.282 62.315 62.300 -0.445 0.000 1.161 8 V CB 0.926 32.380 31.823 -0.614 0.000 0.916 8 V HN 0.898 nan 8.190 nan 0.000 0.490 9 D N 2.433 122.694 120.400 -0.233 0.000 2.856 9 D HA 0.184 4.837 4.640 0.022 0.000 0.283 9 D C 0.801 177.030 176.300 -0.118 0.000 1.051 9 D CA 0.371 54.308 54.000 -0.105 0.000 0.965 9 D CB 0.583 41.364 40.800 -0.033 0.000 1.201 9 D HN 0.830 nan 8.370 nan 0.000 0.474 10 R N -0.018 120.385 120.500 -0.161 0.000 2.740 10 R HA 0.479 4.833 4.340 0.022 0.000 0.273 10 R C -1.518 174.683 176.300 -0.166 0.000 0.998 10 R CA -0.861 55.164 56.100 -0.124 0.000 0.900 10 R CB 1.125 31.385 30.300 -0.067 0.000 1.223 10 R HN -0.063 nan 8.270 nan 0.000 0.466 11 N N 1.211 119.843 118.700 -0.113 0.000 2.319 11 N HA 0.265 5.018 4.740 0.022 0.000 0.305 11 N C -1.390 174.096 175.510 -0.041 0.000 1.103 11 N CA -0.704 52.277 53.050 -0.115 0.000 0.815 11 N CB 2.429 40.881 38.487 -0.059 0.000 1.288 11 N HN 0.564 nan 8.380 nan 0.000 0.493 12 E N 0.503 120.677 120.200 -0.044 0.000 2.216 12 E HA 0.239 4.603 4.350 0.022 0.000 0.260 12 E C -0.798 175.853 176.600 0.086 0.000 0.880 12 E CA -0.386 56.019 56.400 0.009 0.000 0.765 12 E CB 0.427 30.114 29.700 -0.022 0.000 1.174 12 E HN 0.501 nan 8.360 nan 0.000 0.417 13 N N 2.591 121.364 118.700 0.122 0.000 2.708 13 N HA -0.290 4.463 4.740 0.022 0.000 0.249 13 N C -0.167 175.516 175.510 0.288 0.000 1.097 13 N CA 0.583 53.734 53.050 0.168 0.000 0.710 13 N CB -0.964 37.612 38.487 0.149 0.000 1.032 13 N HN 0.544 nan 8.380 nan 0.000 0.551 14 Y N 0.335 120.707 120.300 0.119 0.000 2.286 14 Y HA 0.097 4.671 4.550 0.040 0.000 0.293 14 Y C 1.972 178.011 175.900 0.231 0.000 1.124 14 Y CA 1.614 59.822 58.100 0.181 0.000 1.178 14 Y CB 0.073 38.595 38.460 0.104 0.000 1.010 14 Y HN 0.302 nan 8.280 nan 0.000 0.536 15 E N -0.194 120.024 120.200 0.031 0.000 2.152 15 E HA -0.163 4.200 4.350 0.022 0.000 0.192 15 E C 2.116 178.715 176.600 -0.002 0.000 0.983 15 E CA 0.562 56.920 56.400 -0.071 0.000 0.818 15 E CB 0.014 29.702 29.700 -0.020 0.000 0.758 15 E HN 0.400 nan 8.360 nan 0.000 0.467 16 K N 0.199 120.650 120.400 0.085 0.000 2.097 16 K HA -0.137 4.197 4.320 0.022 0.000 0.205 16 K C 1.997 178.662 176.600 0.108 0.000 1.050 16 K CA 0.888 57.230 56.287 0.092 0.000 0.938 16 K CB -0.152 32.419 32.500 0.119 0.000 0.718 16 K HN 0.084 nan 8.250 nan 0.000 0.442 17 F N 0.936 120.929 119.950 0.072 0.000 2.259 17 F HA -0.084 4.481 4.527 0.064 0.000 0.298 17 F C 1.963 177.764 175.800 0.002 0.000 1.088 17 F CA 1.079 59.144 58.000 0.108 0.000 1.358 17 F CB 0.013 39.161 39.000 0.248 0.000 1.040 17 F HN -0.092 nan 8.300 nan 0.000 0.505 18 M N 0.021 119.544 119.600 -0.129 0.000 2.200 18 M HA -0.128 4.365 4.480 0.022 0.000 0.265 18 M C 2.070 178.225 176.300 -0.241 0.000 1.066 18 M CA 1.428 56.568 55.300 -0.266 0.000 1.127 18 M CB -0.518 31.938 32.600 -0.239 0.000 1.379 18 M HN 0.180 nan 8.290 nan 0.000 0.420 19 E N 0.491 120.604 120.200 -0.145 0.000 2.085 19 E HA -0.249 4.114 4.350 0.022 0.000 0.194 19 E C 1.954 178.489 176.600 -0.108 0.000 0.994 19 E CA 1.271 57.612 56.400 -0.098 0.000 0.801 19 E CB -0.051 29.623 29.700 -0.044 0.000 0.743 19 E HN 0.236 nan 8.360 nan 0.000 0.453 20 K N 0.593 120.918 120.400 -0.125 0.000 2.057 20 K HA -0.079 4.254 4.320 0.022 0.000 0.207 20 K C 1.898 178.459 176.600 -0.064 0.000 1.049 20 K CA 1.148 57.403 56.287 -0.054 0.000 0.931 20 K CB 0.040 32.559 32.500 0.031 0.000 0.714 20 K HN 0.022 nan 8.250 nan 0.000 0.440 21 M N -0.721 118.657 119.600 -0.371 0.000 2.632 21 M HA 0.059 4.552 4.480 0.022 0.000 0.256 21 M C 0.970 177.108 176.300 -0.271 0.000 1.080 21 M CA 1.400 56.385 55.300 -0.526 0.000 1.084 21 M CB -0.366 31.790 32.600 -0.740 0.000 1.439 21 M HN 0.525 nan 8.290 nan 0.000 0.509 22 G N 1.205 109.904 108.800 -0.169 0.000 2.132 22 G HA2 -0.204 3.769 3.960 0.022 0.000 0.234 22 G HA3 -0.204 3.769 3.960 0.022 0.000 0.234 22 G C -0.070 174.759 174.900 -0.119 0.000 0.989 22 G CA -0.434 44.599 45.100 -0.111 0.000 0.676 22 G HN 0.323 nan 8.290 nan 0.000 0.522 23 I N 1.562 122.042 120.570 -0.151 0.000 2.529 23 I HA 0.173 4.356 4.170 0.022 0.000 0.284 23 I C 1.008 177.070 176.117 -0.092 0.000 1.082 23 I CA -1.757 59.462 61.300 -0.136 0.000 1.406 23 I CB 0.683 38.582 38.000 -0.169 0.000 1.405 23 I HN 0.310 nan 8.210 nan 0.000 0.548 24 N N 4.993 123.651 118.700 -0.071 0.000 2.412 24 N HA -0.025 4.728 4.740 0.022 0.000 0.254 24 N C 1.320 176.815 175.510 -0.026 0.000 1.232 24 N CA -0.049 52.976 53.050 -0.042 0.000 0.880 24 N CB 1.288 39.755 38.487 -0.032 0.000 1.076 24 N HN 0.443 nan 8.380 nan 0.000 0.458 25 V N 2.839 122.745 119.914 -0.014 0.000 2.278 25 V HA -0.280 3.853 4.120 0.022 0.000 0.251 25 V C 2.357 178.463 176.094 0.021 0.000 1.062 25 V CA 2.366 64.666 62.300 -0.000 0.000 1.038 25 V CB -1.567 30.258 31.823 0.003 0.000 0.646 25 V HN 0.677 nan 8.190 nan 0.000 0.447 26 V N -1.125 118.805 119.914 0.027 0.000 2.548 26 V HA -0.120 4.014 4.120 0.022 0.000 0.249 26 V C 2.514 178.659 176.094 0.087 0.000 1.055 26 V CA 2.247 64.576 62.300 0.049 0.000 1.065 26 V CB -0.880 30.968 31.823 0.042 0.000 0.681 26 V HN 0.515 nan 8.190 nan 0.000 0.462 27 K N -0.119 120.325 120.400 0.072 0.000 2.155 27 K HA -0.005 4.328 4.320 0.022 0.000 0.203 27 K C 2.482 179.142 176.600 0.100 0.000 1.052 27 K CA 1.322 57.671 56.287 0.103 0.000 0.948 27 K CB -0.122 32.380 32.500 0.003 0.000 0.728 27 K HN 0.499 nan 8.250 nan 0.000 0.448 28 R N 0.404 120.923 120.500 0.030 0.000 2.066 28 R HA -0.131 4.222 4.340 0.022 0.000 0.232 28 R C 2.240 178.578 176.300 0.063 0.000 1.131 28 R CA 1.368 57.465 56.100 -0.005 0.000 0.955 28 R CB -0.203 30.068 30.300 -0.048 0.000 0.851 28 R HN -0.009 nan 8.270 nan 0.000 0.432 29 K N 1.052 121.508 120.400 0.094 0.000 2.113 29 K HA -0.104 4.229 4.320 0.022 0.000 0.208 29 K C 1.930 178.682 176.600 0.252 0.000 1.047 29 K CA 1.202 57.577 56.287 0.147 0.000 0.928 29 K CB -0.059 32.503 32.500 0.103 0.000 0.716 29 K HN 0.109 nan 8.250 nan 0.000 0.446 30 L N -1.329 120.029 121.223 0.224 0.000 2.270 30 L HA 0.048 4.401 4.340 0.022 0.000 0.210 30 L C 2.296 179.311 176.870 0.242 0.000 1.104 30 L CA 0.898 55.855 54.840 0.195 0.000 0.804 30 L CB -0.329 41.825 42.059 0.158 0.000 0.937 30 L HN 0.372 nan 8.230 nan 0.000 0.450 31 G N -0.419 108.629 108.800 0.413 0.000 2.448 31 G HA2 -0.129 3.844 3.960 0.022 0.000 0.218 31 G HA3 -0.129 3.844 3.960 0.022 0.000 0.218 31 G C 1.701 176.770 174.900 0.281 0.000 1.135 31 G CA 0.661 46.052 45.100 0.485 0.000 0.784 31 G HN 0.412 nan 8.290 nan 0.000 0.543 32 A N -0.015 122.871 122.820 0.111 0.000 2.066 32 A HA 0.077 4.410 4.320 0.022 0.000 0.218 32 A C 1.614 178.918 177.584 -0.465 0.000 1.157 32 A CA 1.065 53.059 52.037 -0.071 0.000 0.670 32 A CB -0.326 18.604 19.000 -0.118 0.000 0.804 32 A HN 0.470 nan 8.150 nan 0.000 0.453 33 H N -0.718 118.410 119.070 0.096 0.000 2.469 33 H HA 0.091 4.663 4.556 0.026 0.000 0.286 33 H C 0.881 176.203 175.328 -0.009 0.000 1.106 33 H CA 0.252 56.319 56.048 0.032 0.000 1.055 33 H CB 0.392 30.152 29.762 -0.003 0.000 1.618 33 H HN 0.616 nan 8.280 nan 0.000 0.559 34 D N 0.404 120.837 120.400 0.056 0.000 2.312 34 D HA -0.169 4.484 4.640 0.022 0.000 0.211 34 D C -0.108 176.219 176.300 0.045 0.000 0.964 34 D CA 0.294 54.310 54.000 0.027 0.000 0.877 34 D CB -0.348 40.582 40.800 0.217 0.000 0.924 34 D HN 0.398 nan 8.370 nan 0.000 0.515 35 N N -0.389 118.345 118.700 0.056 0.000 2.727 35 N HA -0.209 4.545 4.740 0.022 0.000 0.251 35 N C -0.718 174.859 175.510 0.112 0.000 1.040 35 N CA -0.063 53.025 53.050 0.063 0.000 0.712 35 N CB -1.310 37.205 38.487 0.047 0.000 0.912 35 N HN 0.279 nan 8.380 nan 0.000 0.545 36 L N 0.893 122.206 121.223 0.150 0.000 2.397 36 L HA 0.382 4.735 4.340 0.022 0.000 0.271 36 L C 0.166 177.243 176.870 0.344 0.000 1.148 36 L CA 0.658 55.652 54.840 0.258 0.000 0.825 36 L CB 0.876 43.129 42.059 0.323 0.000 1.117 36 L HN 0.140 nan 8.230 nan 0.000 0.456 37 K N 4.326 124.920 120.400 0.323 0.000 2.525 37 K HA 0.592 4.925 4.320 0.022 0.000 0.254 37 K C -2.037 174.694 176.600 0.218 0.000 0.934 37 K CA -0.698 55.770 56.287 0.302 0.000 0.802 37 K CB 1.138 33.756 32.500 0.196 0.000 1.295 37 K HN 0.435 nan 8.250 nan 0.000 0.433 38 L N 2.874 124.205 121.223 0.181 0.000 2.341 38 L HA 0.490 4.843 4.340 0.022 0.000 0.278 38 L C -0.445 176.533 176.870 0.179 0.000 1.005 38 L CA -0.536 54.365 54.840 0.102 0.000 0.818 38 L CB 1.414 43.426 42.059 -0.078 0.000 1.259 38 L HN 0.673 nan 8.230 nan 0.000 0.418 39 T N 4.748 119.378 114.554 0.127 0.000 2.912 39 T HA 0.609 4.972 4.350 0.022 0.000 0.326 39 T C 0.203 174.961 174.700 0.096 0.000 1.080 39 T CA -0.176 61.989 62.100 0.107 0.000 1.000 39 T CB 0.576 69.480 68.868 0.060 0.000 1.008 39 T HN 0.262 nan 8.240 nan 0.000 0.473 40 I N 3.078 123.737 120.570 0.148 0.000 2.336 40 I HA 0.396 4.580 4.170 0.022 0.000 0.292 40 I C 0.183 176.336 176.117 0.059 0.000 0.991 40 I CA -0.595 60.777 61.300 0.120 0.000 1.227 40 I CB 1.566 39.691 38.000 0.209 0.000 1.366 40 I HN 0.419 nan 8.210 nan 0.000 0.466 41 T N 5.586 120.121 114.554 -0.032 0.000 2.840 41 T HA 0.239 4.602 4.350 0.022 0.000 0.287 41 T C -0.536 173.998 174.700 -0.276 0.000 0.991 41 T CA -0.538 61.494 62.100 -0.112 0.000 0.964 41 T CB 1.496 70.303 68.868 -0.102 0.000 0.954 41 T HN 0.525 nan 8.240 nan 0.000 0.438 42 Q N 2.403 121.982 119.800 -0.368 0.000 2.303 42 Q HA 0.275 4.628 4.340 0.022 0.000 0.257 42 Q C -0.636 175.130 176.000 -0.391 0.000 0.941 42 Q CA -0.349 55.064 55.803 -0.650 0.000 0.931 42 Q CB 0.675 28.887 28.738 -0.878 0.000 1.215 42 Q HN 0.623 nan 8.270 nan 0.000 0.437 43 E N 3.591 123.573 120.200 -0.363 0.000 3.588 43 E HA 0.322 4.685 4.350 0.022 0.000 0.213 43 E C 0.196 176.685 176.600 -0.184 0.000 1.168 43 E CA -0.002 56.269 56.400 -0.216 0.000 1.254 43 E CB 0.950 30.558 29.700 -0.154 0.000 1.302 43 E HN 1.030 nan 8.360 nan 0.000 0.429 44 G N 3.007 111.693 108.800 -0.190 0.000 2.742 44 G HA2 -0.347 3.626 3.960 0.022 0.000 0.255 44 G HA3 -0.347 3.626 3.960 0.022 0.000 0.255 44 G C 0.527 175.350 174.900 -0.130 0.000 1.322 44 G CA 0.182 45.207 45.100 -0.124 0.000 0.967 44 G HN 0.486 nan 8.290 nan 0.000 0.556 45 N N 1.158 119.831 118.700 -0.045 0.000 2.205 45 N HA 0.091 4.844 4.740 0.022 0.000 0.201 45 N C 0.574 176.136 175.510 0.086 0.000 1.128 45 N CA 0.790 53.880 53.050 0.067 0.000 0.867 45 N CB 0.555 39.104 38.487 0.103 0.000 0.996 45 N HN 0.766 nan 8.380 nan 0.000 0.503 46 K N 0.774 121.139 120.400 -0.057 0.000 2.262 46 K HA 0.206 4.539 4.320 0.022 0.000 0.282 46 K C -1.355 175.098 176.600 -0.246 0.000 1.066 46 K CA -0.398 55.831 56.287 -0.098 0.000 0.901 46 K CB 0.304 32.752 32.500 -0.087 0.000 1.089 46 K HN -0.124 nan 8.250 nan 0.000 0.476 47 F N 2.045 121.635 119.950 -0.600 0.000 2.421 47 F HA 0.265 4.815 4.527 0.038 0.000 0.337 47 F C 0.355 175.725 175.800 -0.716 0.000 1.105 47 F CA -0.627 56.897 58.000 -0.793 0.000 1.049 47 F CB 2.172 40.346 39.000 -1.376 0.000 1.139 47 F HN 0.327 nan 8.300 nan 0.000 0.479 48 T N 3.143 117.540 114.554 -0.262 0.000 2.812 48 T HA 0.449 4.813 4.350 0.022 0.000 0.282 48 T C -0.986 173.664 174.700 -0.083 0.000 0.990 48 T CA -0.642 61.366 62.100 -0.154 0.000 0.960 48 T CB 1.480 70.289 68.868 -0.099 0.000 0.948 48 T HN 0.457 nan 8.240 nan 0.000 0.438 49 V N 3.268 123.170 119.914 -0.021 0.000 2.407 49 V HA 0.629 4.762 4.120 0.022 0.000 0.291 49 V C -0.319 175.809 176.094 0.057 0.000 1.018 49 V CA -0.857 61.460 62.300 0.029 0.000 0.842 49 V CB 1.369 33.213 31.823 0.036 0.000 0.996 49 V HN 0.657 nan 8.190 nan 0.000 0.426 50 K N 5.388 125.821 120.400 0.056 0.000 2.284 50 K HA 0.288 4.621 4.320 0.022 0.000 0.287 50 K C -0.203 176.451 176.600 0.090 0.000 1.081 50 K CA 0.068 56.396 56.287 0.069 0.000 0.910 50 K CB 0.905 33.439 32.500 0.057 0.000 1.088 50 K HN 0.995 nan 8.250 nan 0.000 0.478 51 E N 3.001 123.268 120.200 0.112 0.000 2.134 51 E HA 0.131 4.494 4.350 0.022 0.000 0.278 51 E C -1.417 175.271 176.600 0.145 0.000 0.959 51 E CA -0.267 56.215 56.400 0.136 0.000 0.783 51 E CB 1.125 30.922 29.700 0.162 0.000 1.095 51 E HN 0.414 nan 8.360 nan 0.000 0.399 52 S N 3.164 118.955 115.700 0.152 0.000 2.605 52 S HA 0.540 5.023 4.470 0.022 0.000 0.308 52 S C -0.993 173.704 174.600 0.162 0.000 1.113 52 S CA -0.374 57.910 58.200 0.141 0.000 1.049 52 S CB 0.983 64.250 63.200 0.113 0.000 1.001 52 S HN 0.602 nan 8.310 nan 0.000 0.480 53 S N 4.042 119.839 115.700 0.161 0.000 2.840 53 S HA 0.518 5.001 4.470 0.022 0.000 0.307 53 S C 0.234 174.882 174.600 0.081 0.000 1.180 53 S CA -0.849 57.448 58.200 0.162 0.000 0.846 53 S CB 0.574 63.941 63.200 0.279 0.000 1.233 53 S HN 0.514 nan 8.310 nan 0.000 0.548 54 N N -0.184 118.498 118.700 -0.030 0.000 2.457 54 N HA 0.225 4.978 4.740 0.022 0.000 0.180 54 N C 0.689 176.104 175.510 -0.159 0.000 1.050 54 N CA 0.693 53.658 53.050 -0.141 0.000 0.906 54 N CB -0.563 37.785 38.487 -0.231 0.000 0.968 54 N HN 0.528 nan 8.380 nan 0.000 0.445 55 F N 0.508 120.500 119.950 0.071 0.000 2.317 55 F HA 0.204 4.743 4.527 0.019 0.000 0.293 55 F C 1.415 177.246 175.800 0.053 0.000 1.085 55 F CA 0.286 58.321 58.000 0.058 0.000 1.390 55 F CB 0.260 39.296 39.000 0.060 0.000 1.077 55 F HN -0.058 nan 8.300 nan 0.000 0.517 56 R N -0.480 120.190 120.500 0.282 0.000 2.741 56 R HA 0.288 4.641 4.340 0.022 0.000 0.274 56 R C -1.763 174.628 176.300 0.150 0.000 1.029 56 R CA -0.787 55.424 56.100 0.185 0.000 0.880 56 R CB 0.977 31.372 30.300 0.159 0.000 1.264 56 R HN -0.099 nan 8.270 nan 0.000 0.465 57 N N 1.241 120.012 118.700 0.119 0.000 2.664 57 N HA 0.364 5.117 4.740 0.022 0.000 0.257 57 N C -1.706 173.863 175.510 0.098 0.000 1.108 57 N CA -0.297 52.815 53.050 0.103 0.000 0.822 57 N CB 1.112 39.647 38.487 0.081 0.000 1.199 57 N HN 0.459 nan 8.380 nan 0.000 0.529 58 I N 1.455 122.094 120.570 0.115 0.000 2.689 58 I HA 0.314 4.497 4.170 0.022 0.000 0.299 58 I C -0.845 175.340 176.117 0.113 0.000 1.059 58 I CA -0.637 60.733 61.300 0.116 0.000 1.055 58 I CB 1.926 40.011 38.000 0.143 0.000 1.243 58 I HN 0.215 nan 8.210 nan 0.000 0.425 59 D N 5.619 126.079 120.400 0.099 0.000 2.329 59 D HA 0.330 4.984 4.640 0.022 0.000 0.232 59 D C -0.705 175.661 176.300 0.109 0.000 1.088 59 D CA -0.086 53.966 54.000 0.086 0.000 0.835 59 D CB 1.684 42.518 40.800 0.057 0.000 1.078 59 D HN 0.038 nan 8.370 nan 0.000 0.495 60 V N 2.854 122.841 119.914 0.123 0.000 2.368 60 V HA 0.202 4.336 4.120 0.022 0.000 0.266 60 V C 0.394 176.540 176.094 0.088 0.000 1.045 60 V CA -0.740 61.656 62.300 0.161 0.000 0.899 60 V CB 1.480 33.432 31.823 0.215 0.000 1.006 60 V HN 0.300 nan 8.190 nan 0.000 0.470 61 V N 8.034 127.980 119.914 0.053 0.000 2.435 61 V HA 0.867 5.000 4.120 0.022 0.000 0.290 61 V C -0.813 175.232 176.094 -0.081 0.000 1.030 61 V CA -0.419 61.854 62.300 -0.045 0.000 0.881 61 V CB 1.223 33.011 31.823 -0.057 0.000 0.983 61 V HN 0.780 nan 8.190 nan 0.000 0.445 62 F N 2.875 122.665 119.950 -0.267 0.000 2.628 62 F HA 0.822 5.364 4.527 0.025 0.000 0.309 62 F C -0.954 174.783 175.800 -0.104 0.000 1.108 62 F CA -1.001 56.756 58.000 -0.405 0.000 0.971 62 F CB 1.417 39.799 39.000 -1.031 0.000 1.279 62 F HN 0.509 nan 8.300 nan 0.000 0.441 63 E N 3.930 124.239 120.200 0.181 0.000 2.151 63 E HA 0.486 4.849 4.350 0.022 0.000 0.275 63 E C -0.916 175.858 176.600 0.289 0.000 0.936 63 E CA -0.961 55.547 56.400 0.180 0.000 0.777 63 E CB 2.151 31.920 29.700 0.116 0.000 1.108 63 E HN 0.666 nan 8.360 nan 0.000 0.401 64 L N 2.962 124.358 121.223 0.288 0.000 2.678 64 L HA -0.062 4.292 4.340 0.022 0.000 0.285 64 L C 1.486 178.474 176.870 0.197 0.000 1.233 64 L CA 1.331 56.330 54.840 0.264 0.000 0.920 64 L CB -0.310 41.883 42.059 0.222 0.000 1.176 64 L HN 1.108 nan 8.230 nan 0.000 0.495 65 G N 2.541 111.447 108.800 0.177 0.000 2.179 65 G HA2 -0.264 3.709 3.960 0.022 0.000 0.260 65 G HA3 -0.264 3.709 3.960 0.022 0.000 0.260 65 G C -0.010 174.961 174.900 0.117 0.000 0.977 65 G CA 0.164 45.332 45.100 0.115 0.000 0.641 65 G HN 0.712 nan 8.290 nan 0.000 0.533 66 V N 0.896 120.918 119.914 0.181 0.000 2.384 66 V HA 0.631 4.764 4.120 0.022 0.000 0.287 66 V C -0.338 175.904 176.094 0.247 0.000 1.020 66 V CA -1.037 61.370 62.300 0.178 0.000 0.850 66 V CB 1.326 33.241 31.823 0.154 0.000 0.987 66 V HN 0.194 nan 8.190 nan 0.000 0.436 67 D N 6.920 127.403 120.400 0.140 0.000 2.455 67 D HA 0.257 4.911 4.640 0.022 0.000 0.241 67 D C -0.285 176.143 176.300 0.213 0.000 1.138 67 D CA 0.904 54.955 54.000 0.084 0.000 0.877 67 D CB 0.790 41.581 40.800 -0.015 0.000 1.187 67 D HN 0.679 nan 8.370 nan 0.000 0.451 68 F N -1.302 118.721 119.950 0.122 0.000 2.620 68 F HA 0.718 5.250 4.527 0.009 0.000 0.320 68 F C -0.986 174.929 175.800 0.192 0.000 1.069 68 F CA -1.556 56.544 58.000 0.166 0.000 0.953 68 F CB 1.214 40.347 39.000 0.221 0.000 1.322 68 F HN 0.275 nan 8.300 nan 0.000 0.479 69 A N 2.019 124.917 122.820 0.129 0.000 2.290 69 A HA 0.612 4.945 4.320 0.022 0.000 0.310 69 A C -1.928 175.774 177.584 0.195 0.000 1.202 69 A CA -0.540 51.534 52.037 0.062 0.000 0.837 69 A CB 0.177 19.220 19.000 0.071 0.000 1.139 69 A HN 0.950 nan 8.150 nan 0.000 0.509 70 Y N 1.806 122.064 120.300 -0.071 0.000 2.477 70 Y HA 0.570 5.143 4.550 0.038 0.000 0.347 70 Y C -0.302 175.534 175.900 -0.106 0.000 0.981 70 Y CA -0.402 57.672 58.100 -0.042 0.000 1.033 70 Y CB 2.091 40.429 38.460 -0.203 0.000 1.245 70 Y HN 0.572 nan 8.280 nan 0.000 0.455 71 S N 6.020 121.080 115.700 -1.068 0.000 2.454 71 S HA 0.502 4.985 4.470 0.022 0.000 0.306 71 S C -0.807 173.179 174.600 -1.023 0.000 1.100 71 S CA -0.849 56.894 58.200 -0.761 0.000 1.087 71 S CB 1.004 63.964 63.200 -0.400 0.000 1.019 71 S HN 0.499 nan 8.310 nan 0.000 0.480 72 L N 1.813 122.682 121.223 -0.590 0.000 2.476 72 L HA 0.381 4.734 4.340 0.022 0.000 0.255 72 L C 0.907 177.606 176.870 -0.285 0.000 1.218 72 L CA -0.268 54.361 54.840 -0.352 0.000 0.819 72 L CB -0.087 41.862 42.059 -0.183 0.000 1.119 72 L HN 0.806 nan 8.230 nan 0.000 0.485 73 A N 0.983 123.674 122.820 -0.215 0.000 2.922 73 A HA 0.421 4.754 4.320 0.022 0.000 0.298 73 A C 0.326 177.623 177.584 -0.478 0.000 1.588 73 A CA 0.421 52.277 52.037 -0.300 0.000 1.288 73 A CB -0.834 18.018 19.000 -0.245 0.000 1.130 73 A HN 0.920 nan 8.150 nan 0.000 0.557 74 D N -0.895 119.306 120.400 -0.331 0.000 3.060 74 D HA 0.060 4.713 4.640 0.022 0.000 0.590 74 D C 0.857 177.035 176.300 -0.204 0.000 0.629 74 D CA 0.866 54.693 54.000 -0.289 0.000 1.082 74 D CB -0.959 39.671 40.800 -0.283 0.000 1.508 74 D HN 1.336 nan 8.370 nan 0.000 0.290 75 G N 0.272 108.945 108.800 -0.211 0.000 2.175 75 G HA2 -0.244 3.729 3.960 0.022 0.000 0.244 75 G HA3 -0.244 3.729 3.960 0.022 0.000 0.244 75 G C 0.445 175.235 174.900 -0.184 0.000 0.982 75 G CA 0.449 45.441 45.100 -0.179 0.000 0.641 75 G HN 0.923 nan 8.290 nan 0.000 0.527 76 T N 1.068 115.501 114.554 -0.201 0.000 2.829 76 T HA 0.409 4.772 4.350 0.022 0.000 0.293 76 T C 0.441 175.013 174.700 -0.213 0.000 0.970 76 T CA 0.684 62.670 62.100 -0.190 0.000 1.168 76 T CB 0.238 68.999 68.868 -0.178 0.000 0.911 76 T HN 0.415 nan 8.240 nan 0.000 0.535 77 E N 4.053 124.152 120.200 -0.168 0.000 2.266 77 E HA 0.570 4.933 4.350 0.022 0.000 0.277 77 E C -0.417 176.104 176.600 -0.131 0.000 1.018 77 E CA -0.627 55.671 56.400 -0.169 0.000 0.840 77 E CB 1.297 30.924 29.700 -0.123 0.000 1.082 77 E HN 0.576 nan 8.360 nan 0.000 0.395 78 L N 1.162 122.305 121.223 -0.133 0.000 2.376 78 L HA 0.561 4.914 4.340 0.022 0.000 0.258 78 L C -0.313 176.542 176.870 -0.025 0.000 1.013 78 L CA -0.774 54.023 54.840 -0.071 0.000 0.822 78 L CB 2.566 44.545 42.059 -0.134 0.000 1.388 78 L HN 0.440 nan 8.230 nan 0.000 0.413 79 T N 0.164 114.749 114.554 0.052 0.000 2.893 79 T HA 0.843 5.206 4.350 0.022 0.000 0.293 79 T C -0.378 174.332 174.700 0.017 0.000 1.027 79 T CA -0.066 62.036 62.100 0.004 0.000 0.988 79 T CB 2.091 70.942 68.868 -0.029 0.000 1.043 79 T HN 0.985 nan 8.240 nan 0.000 0.461 80 G N 1.500 110.163 108.800 -0.228 0.000 2.336 80 G HA2 0.505 4.478 3.960 0.022 0.000 0.286 80 G HA3 0.505 4.478 3.960 0.022 0.000 0.286 80 G C -1.011 173.453 174.900 -0.727 0.000 1.269 80 G CA -0.127 44.631 45.100 -0.571 0.000 0.873 80 G HN 0.914 nan 8.290 nan 0.000 0.494 81 T N -2.521 111.538 114.554 -0.824 0.000 2.908 81 T HA 0.688 5.051 4.350 0.022 0.000 0.290 81 T C -1.506 172.866 174.700 -0.547 0.000 1.034 81 T CA -0.560 61.297 62.100 -0.405 0.000 1.010 81 T CB 2.306 71.062 68.868 -0.188 0.000 1.068 81 T HN 0.601 nan 8.240 nan 0.000 0.481 82 W N 1.516 122.706 121.300 -0.182 0.000 2.532 82 W HA 0.556 5.151 4.660 -0.108 0.000 0.321 82 W C 0.027 176.480 176.519 -0.109 0.000 1.037 82 W CA -0.608 56.599 57.345 -0.230 0.000 1.220 82 W CB 2.161 31.360 29.460 -0.435 0.000 1.361 82 W HN 0.996 nan 8.180 nan 0.000 0.468 83 T N 0.397 115.037 114.554 0.144 0.000 2.907 83 T HA 0.625 4.988 4.350 0.022 0.000 0.292 83 T C -0.450 174.305 174.700 0.092 0.000 1.043 83 T CA -1.092 61.065 62.100 0.095 0.000 1.003 83 T CB 1.714 70.609 68.868 0.046 0.000 1.084 83 T HN 0.243 nan 8.240 nan 0.000 0.483 84 M N 1.839 121.490 119.600 0.084 0.000 2.209 84 M HA 0.351 4.844 4.480 0.022 0.000 0.355 84 M C -0.315 176.036 176.300 0.085 0.000 1.171 84 M CA -0.262 55.093 55.300 0.092 0.000 1.069 84 M CB 1.432 34.107 32.600 0.125 0.000 1.622 84 M HN 0.826 nan 8.290 nan 0.000 0.459 85 E N 1.951 122.203 120.200 0.086 0.000 2.546 85 E HA 0.410 4.773 4.350 0.022 0.000 0.227 85 E C 0.747 177.390 176.600 0.072 0.000 1.009 85 E CA 0.047 56.488 56.400 0.068 0.000 0.813 85 E CB 0.590 30.324 29.700 0.056 0.000 1.269 85 E HN 0.978 nan 8.360 nan 0.000 0.432 86 G N 3.739 112.581 108.800 0.069 0.000 3.581 86 G HA2 -0.474 3.499 3.960 0.022 0.000 0.336 86 G HA3 -0.474 3.499 3.960 0.022 0.000 0.336 86 G C 0.945 175.894 174.900 0.082 0.000 1.259 86 G CA 0.754 45.892 45.100 0.063 0.000 1.001 86 G HN 0.609 nan 8.290 nan 0.000 0.662 87 N N 1.534 120.279 118.700 0.075 0.000 2.282 87 N HA 0.135 4.888 4.740 0.022 0.000 0.185 87 N C 0.643 176.239 175.510 0.144 0.000 1.099 87 N CA 0.782 53.875 53.050 0.073 0.000 0.878 87 N CB 0.403 38.900 38.487 0.016 0.000 0.993 87 N HN 0.657 nan 8.380 nan 0.000 0.481 88 K N 0.115 120.611 120.400 0.159 0.000 2.185 88 K HA 0.445 4.778 4.320 0.022 0.000 0.240 88 K C -1.177 175.527 176.600 0.172 0.000 0.983 88 K CA -0.850 55.561 56.287 0.206 0.000 0.873 88 K CB 1.850 34.427 32.500 0.129 0.000 1.118 88 K HN -0.115 nan 8.250 nan 0.000 0.441 89 L N 1.981 123.260 121.223 0.093 0.000 2.298 89 L HA 0.326 4.679 4.340 0.022 0.000 0.284 89 L C -1.433 175.592 176.870 0.260 0.000 1.013 89 L CA -0.490 54.325 54.840 -0.041 0.000 0.824 89 L CB 1.636 43.304 42.059 -0.651 0.000 1.221 89 L HN 0.313 nan 8.230 nan 0.000 0.418 90 V N 4.218 124.315 119.914 0.306 0.000 2.357 90 V HA 0.680 4.814 4.120 0.022 0.000 0.284 90 V C 0.652 176.779 176.094 0.055 0.000 1.018 90 V CA -0.652 61.774 62.300 0.210 0.000 0.841 90 V CB 1.230 33.089 31.823 0.061 0.000 0.991 90 V HN 0.825 nan 8.190 nan 0.000 0.437 91 G N 3.233 111.737 108.800 -0.494 0.000 2.348 91 G HA2 0.612 4.586 3.960 0.022 0.000 0.312 91 G HA3 0.612 4.586 3.960 0.022 0.000 0.312 91 G C -0.630 173.779 174.900 -0.818 0.000 1.126 91 G CA -0.570 43.740 45.100 -1.317 0.000 0.865 91 G HN 0.590 nan 8.290 nan 0.000 0.474 92 K N 1.757 121.578 120.400 -0.966 0.000 2.521 92 K HA 0.505 4.838 4.320 0.022 0.000 0.248 92 K C -1.069 175.024 176.600 -0.845 0.000 0.978 92 K CA -0.326 55.589 56.287 -0.620 0.000 0.947 92 K CB 0.677 32.935 32.500 -0.403 0.000 1.165 92 K HN 0.374 nan 8.250 nan 0.000 0.445 93 F N 1.052 120.848 119.950 -0.256 0.000 2.585 93 F HA 0.605 5.129 4.527 -0.005 0.000 0.350 93 F C 0.077 175.805 175.800 -0.120 0.000 1.074 93 F CA -0.821 57.044 58.000 -0.225 0.000 1.032 93 F CB 1.614 40.468 39.000 -0.243 0.000 1.330 93 F HN -0.019 nan 8.300 nan 0.000 0.495 94 K N 0.745 121.224 120.400 0.131 0.000 2.571 94 K HA 0.308 4.641 4.320 0.022 0.000 0.252 94 K C -1.193 175.439 176.600 0.054 0.000 0.956 94 K CA -0.880 55.449 56.287 0.070 0.000 0.822 94 K CB 2.322 34.830 32.500 0.013 0.000 1.286 94 K HN 0.530 nan 8.250 nan 0.000 0.439 95 R N 1.206 121.737 120.500 0.052 0.000 2.623 95 R HA 0.034 4.387 4.340 0.022 0.000 0.271 95 R C 0.977 177.276 176.300 -0.002 0.000 1.043 95 R CA -0.173 55.933 56.100 0.010 0.000 1.083 95 R CB 0.489 30.799 30.300 0.017 0.000 0.974 95 R HN 0.319 nan 8.270 nan 0.000 0.436 96 V N 2.294 122.194 119.914 -0.024 0.000 3.129 96 V HA -0.166 3.967 4.120 0.022 0.000 0.259 96 V C 1.389 177.469 176.094 -0.023 0.000 1.116 96 V CA 1.774 64.059 62.300 -0.025 0.000 1.127 96 V CB -0.642 31.160 31.823 -0.035 0.000 0.742 96 V HN 0.821 nan 8.190 nan 0.000 0.474 97 D N 1.617 122.003 120.400 -0.025 0.000 2.165 97 D HA -0.138 4.515 4.640 0.022 0.000 0.213 97 D C 1.656 177.950 176.300 -0.010 0.000 0.983 97 D CA 1.668 55.655 54.000 -0.021 0.000 0.881 97 D CB -0.906 39.877 40.800 -0.030 0.000 1.028 97 D HN 0.528 nan 8.370 nan 0.000 0.457 98 N N -0.770 117.932 118.700 0.003 0.000 2.415 98 N HA 0.097 4.851 4.740 0.022 0.000 0.176 98 N C 1.657 177.175 175.510 0.013 0.000 1.042 98 N CA 1.183 54.240 53.050 0.012 0.000 0.902 98 N CB -0.043 38.461 38.487 0.028 0.000 0.986 98 N HN 0.464 nan 8.380 nan 0.000 0.447 99 G N -0.279 108.532 108.800 0.018 0.000 2.148 99 G HA2 -0.340 3.633 3.960 0.022 0.000 0.254 99 G HA3 -0.340 3.633 3.960 0.022 0.000 0.254 99 G C -0.340 174.572 174.900 0.021 0.000 0.981 99 G CA 0.354 45.461 45.100 0.012 0.000 0.670 99 G HN 0.505 nan 8.290 nan 0.000 0.528 100 K N 0.375 120.807 120.400 0.054 0.000 2.237 100 K HA 0.429 4.763 4.320 0.022 0.000 0.270 100 K C 0.481 177.141 176.600 0.100 0.000 1.015 100 K CA -0.302 56.011 56.287 0.044 0.000 0.949 100 K CB 0.931 33.453 32.500 0.037 0.000 0.976 100 K HN 0.397 nan 8.250 nan 0.000 0.472 101 E N 2.464 122.692 120.200 0.046 0.000 2.301 101 E HA 0.246 4.609 4.350 0.022 0.000 0.275 101 E C -1.350 175.356 176.600 0.177 0.000 1.030 101 E CA -0.522 55.922 56.400 0.072 0.000 0.852 101 E CB 0.752 30.455 29.700 0.005 0.000 1.060 101 E HN 0.316 nan 8.360 nan 0.000 0.401 102 L N 5.228 126.569 121.223 0.195 0.000 2.362 102 L HA 0.452 4.805 4.340 0.022 0.000 0.275 102 L C -1.325 175.646 176.870 0.168 0.000 0.998 102 L CA -0.760 54.241 54.840 0.268 0.000 0.820 102 L CB 1.284 43.491 42.059 0.247 0.000 1.270 102 L HN 0.560 nan 8.230 nan 0.000 0.415 103 I N 3.981 124.651 120.570 0.166 0.000 2.406 103 I HA 0.630 4.813 4.170 0.022 0.000 0.290 103 I C 0.027 176.202 176.117 0.097 0.000 0.999 103 I CA -0.488 60.852 61.300 0.067 0.000 1.124 103 I CB 1.491 39.513 38.000 0.037 0.000 1.289 103 I HN 0.627 nan 8.210 nan 0.000 0.441 104 A N 5.858 128.676 122.820 -0.003 0.000 2.374 104 A HA 0.843 5.176 4.320 0.022 0.000 0.317 104 A C -1.183 176.446 177.584 0.075 0.000 1.094 104 A CA -0.667 51.405 52.037 0.058 0.000 0.765 104 A CB 2.235 21.233 19.000 -0.004 0.000 1.268 104 A HN 0.498 nan 8.150 nan 0.000 0.438 105 V N 1.769 121.799 119.914 0.192 0.000 2.841 105 V HA 0.774 4.907 4.120 0.022 0.000 0.310 105 V C -1.016 175.180 176.094 0.169 0.000 1.090 105 V CA -0.655 61.769 62.300 0.206 0.000 0.930 105 V CB 2.120 33.998 31.823 0.091 0.000 1.014 105 V HN 0.970 nan 8.190 nan 0.000 0.425 106 R N 4.103 124.680 120.500 0.127 0.000 2.468 106 R HA 0.530 4.883 4.340 0.022 0.000 0.302 106 R C -0.963 175.410 176.300 0.122 0.000 1.041 106 R CA -0.397 55.698 56.100 -0.008 0.000 0.899 106 R CB 1.395 31.495 30.300 -0.334 0.000 1.167 106 R HN 0.846 nan 8.270 nan 0.000 0.483 107 E N 4.555 124.799 120.200 0.073 0.000 2.212 107 E HA 0.279 4.642 4.350 0.022 0.000 0.268 107 E C -0.617 175.943 176.600 -0.066 0.000 0.902 107 E CA -0.977 55.453 56.400 0.050 0.000 0.779 107 E CB 2.649 32.354 29.700 0.009 0.000 1.172 107 E HN 0.480 nan 8.360 nan 0.000 0.409 108 I N 0.336 120.803 120.570 -0.171 0.000 2.297 108 I HA 0.226 4.409 4.170 0.022 0.000 0.291 108 I C -0.938 175.129 176.117 -0.083 0.000 1.033 108 I CA -0.256 60.918 61.300 -0.210 0.000 1.253 108 I CB 0.837 38.641 38.000 -0.326 0.000 1.396 108 I HN 0.273 nan 8.210 nan 0.000 0.476 109 S N 6.331 122.017 115.700 -0.024 0.000 2.695 109 S HA 0.592 5.075 4.470 0.022 0.000 0.275 109 S C 0.884 175.507 174.600 0.038 0.000 1.203 109 S CA -0.017 58.185 58.200 0.004 0.000 1.061 109 S CB 0.697 63.902 63.200 0.009 0.000 1.152 109 S HN 1.231 nan 8.310 nan 0.000 0.495 110 G N 3.990 112.809 108.800 0.033 0.000 3.879 110 G HA2 -0.395 3.578 3.960 0.022 0.000 0.318 110 G HA3 -0.395 3.578 3.960 0.022 0.000 0.318 110 G C 0.669 175.630 174.900 0.103 0.000 1.344 110 G CA 0.524 45.654 45.100 0.050 0.000 1.024 110 G HN 0.702 nan 8.290 nan 0.000 0.681 111 N N 1.200 119.976 118.700 0.126 0.000 2.200 111 N HA 0.197 4.950 4.740 0.022 0.000 0.224 111 N C -0.587 175.106 175.510 0.306 0.000 1.179 111 N CA 0.161 53.316 53.050 0.175 0.000 0.877 111 N CB 0.733 39.266 38.487 0.077 0.000 1.072 111 N HN 0.423 nan 8.380 nan 0.000 0.519 112 E N 1.230 121.590 120.200 0.267 0.000 2.183 112 E HA 0.324 4.688 4.350 0.022 0.000 0.271 112 E C -1.115 175.561 176.600 0.127 0.000 0.919 112 E CA -0.733 55.809 56.400 0.237 0.000 0.781 112 E CB 2.705 32.470 29.700 0.108 0.000 1.140 112 E HN 0.301 nan 8.360 nan 0.000 0.402 113 L N 4.231 125.481 121.223 0.045 0.000 2.298 113 L HA 0.465 4.818 4.340 0.022 0.000 0.284 113 L C -1.037 175.824 176.870 -0.014 0.000 1.013 113 L CA -0.373 54.288 54.840 -0.298 0.000 0.824 113 L CB 0.440 41.926 42.059 -0.956 0.000 1.221 113 L HN 0.382 nan 8.230 nan 0.000 0.418 114 I N 4.415 124.961 120.570 -0.040 0.000 2.336 114 I HA 0.361 4.544 4.170 0.022 0.000 0.292 114 I C -0.379 175.712 176.117 -0.044 0.000 0.991 114 I CA -0.440 60.854 61.300 -0.011 0.000 1.227 114 I CB 1.362 39.346 38.000 -0.027 0.000 1.366 114 I HN 0.683 nan 8.210 nan 0.000 0.466 115 Q N 4.629 124.392 119.800 -0.061 0.000 2.333 115 Q HA 0.445 4.798 4.340 0.022 0.000 0.265 115 Q C -0.877 174.845 176.000 -0.462 0.000 0.989 115 Q CA -0.437 55.259 55.803 -0.179 0.000 0.842 115 Q CB 2.428 31.112 28.738 -0.090 0.000 1.262 115 Q HN 0.590 nan 8.270 nan 0.000 0.451 116 T N 2.799 117.131 114.554 -0.370 0.000 2.807 116 T HA 0.526 4.889 4.350 0.022 0.000 0.279 116 T C -1.166 173.359 174.700 -0.292 0.000 0.993 116 T CA -0.492 61.393 62.100 -0.359 0.000 0.970 116 T CB 0.445 69.232 68.868 -0.135 0.000 0.950 116 T HN 0.247 nan 8.240 nan 0.000 0.441 117 Y N 0.986 121.186 120.300 -0.167 0.000 2.376 117 Y HA 0.584 5.181 4.550 0.079 0.000 0.340 117 Y C 0.460 176.345 175.900 -0.025 0.000 0.965 117 Y CA -1.290 56.684 58.100 -0.210 0.000 1.078 117 Y CB 1.657 39.673 38.460 -0.739 0.000 1.193 117 Y HN 0.519 nan 8.280 nan 0.000 0.452 118 T N 3.158 117.897 114.554 0.308 0.000 2.840 118 T HA 0.433 4.796 4.350 0.022 0.000 0.287 118 T C -1.842 173.118 174.700 0.433 0.000 0.991 118 T CA -0.763 61.536 62.100 0.331 0.000 0.964 118 T CB 0.785 69.760 68.868 0.179 0.000 0.954 118 T HN 0.518 nan 8.240 nan 0.000 0.438 119 Y N 2.005 122.486 120.300 0.301 0.000 2.330 119 Y HA 0.339 4.897 4.550 0.014 0.000 0.324 119 Y C 0.149 176.100 175.900 0.085 0.000 1.093 119 Y CA -0.698 57.505 58.100 0.172 0.000 1.103 119 Y CB 0.938 39.484 38.460 0.143 0.000 1.183 119 Y HN 0.773 nan 8.280 nan 0.000 0.433 120 E N 4.351 124.374 120.200 -0.296 0.000 2.389 120 E HA -0.236 4.127 4.350 0.022 0.000 0.243 120 E C 0.884 177.433 176.600 -0.085 0.000 1.154 120 E CA 1.280 57.503 56.400 -0.294 0.000 0.723 120 E CB -1.364 28.043 29.700 -0.488 0.000 1.261 120 E HN 1.372 nan 8.360 nan 0.000 0.390 121 G N -1.277 107.516 108.800 -0.012 0.000 2.160 121 G HA2 -0.338 3.635 3.960 0.022 0.000 0.251 121 G HA3 -0.338 3.635 3.960 0.022 0.000 0.251 121 G C 0.213 175.159 174.900 0.077 0.000 1.008 121 G CA 0.364 45.480 45.100 0.028 0.000 0.724 121 G HN 0.351 nan 8.290 nan 0.000 0.514 122 V N 0.291 120.289 119.914 0.140 0.000 2.409 122 V HA 0.643 4.777 4.120 0.022 0.000 0.291 122 V C 0.132 176.406 176.094 0.301 0.000 1.020 122 V CA -0.596 61.829 62.300 0.209 0.000 0.848 122 V CB 1.878 33.838 31.823 0.228 0.000 0.990 122 V HN 0.450 nan 8.190 nan 0.000 0.430 123 E N 3.694 124.032 120.200 0.229 0.000 2.199 123 E HA 0.803 5.166 4.350 0.022 0.000 0.269 123 E C -0.877 175.825 176.600 0.170 0.000 0.899 123 E CA -0.656 55.856 56.400 0.188 0.000 0.772 123 E CB 2.029 31.789 29.700 0.100 0.000 1.155 123 E HN 0.828 nan 8.360 nan 0.000 0.408 124 A N 4.275 127.143 122.820 0.080 0.000 2.414 124 A HA 0.574 4.908 4.320 0.022 0.000 0.306 124 A C -1.148 176.296 177.584 -0.234 0.000 1.054 124 A CA -0.835 51.206 52.037 0.007 0.000 0.724 124 A CB 1.419 20.475 19.000 0.093 0.000 1.267 124 A HN 0.590 nan 8.150 nan 0.000 0.418 125 K N 1.720 121.994 120.400 -0.210 0.000 2.292 125 K HA 0.514 4.847 4.320 0.022 0.000 0.257 125 K C -0.948 175.450 176.600 -0.337 0.000 0.940 125 K CA -0.579 55.535 56.287 -0.289 0.000 0.811 125 K CB 2.226 34.631 32.500 -0.158 0.000 1.120 125 K HN 0.675 nan 8.250 nan 0.000 0.428 126 R N 3.207 123.452 120.500 -0.424 0.000 2.360 126 R HA 0.383 4.736 4.340 0.022 0.000 0.318 126 R C -0.685 175.445 176.300 -0.283 0.000 0.950 126 R CA -0.960 54.894 56.100 -0.409 0.000 0.837 126 R CB 0.874 30.901 30.300 -0.455 0.000 1.165 126 R HN 0.397 nan 8.270 nan 0.000 0.458 127 I N 3.993 124.392 120.570 -0.285 0.000 2.321 127 I HA 0.309 4.492 4.170 0.022 0.000 0.291 127 I C -0.329 175.660 176.117 -0.214 0.000 0.998 127 I CA -0.127 61.093 61.300 -0.134 0.000 1.227 127 I CB 0.631 38.595 38.000 -0.060 0.000 1.368 127 I HN 0.361 nan 8.210 nan 0.000 0.466 128 F N 5.012 124.982 119.950 0.035 0.000 2.458 128 F HA 0.563 5.086 4.527 -0.006 0.000 0.330 128 F C 0.536 176.481 175.800 0.243 0.000 1.082 128 F CA -0.876 57.208 58.000 0.140 0.000 0.995 128 F CB 1.231 40.349 39.000 0.197 0.000 1.170 128 F HN 0.182 nan 8.300 nan 0.000 0.478 129 K N 1.739 122.376 120.400 0.395 0.000 2.244 129 K HA 0.249 4.582 4.320 0.022 0.000 0.260 129 K C -0.697 176.021 176.600 0.198 0.000 0.951 129 K CA -1.144 55.309 56.287 0.277 0.000 0.826 129 K CB 2.049 34.631 32.500 0.136 0.000 1.108 129 K HN 0.427 nan 8.250 nan 0.000 0.433 130 K N 2.970 123.381 120.400 0.017 0.000 2.436 130 K HA -0.069 4.264 4.320 0.022 0.000 0.282 130 K C 0.187 176.653 176.600 -0.223 0.000 1.044 130 K CA 0.446 56.487 56.287 -0.411 0.000 1.028 130 K CB 0.328 32.508 32.500 -0.533 0.000 0.919 130 K HN 0.526 nan 8.250 nan 0.000 0.474 131 E N 0.000 120.052 120.200 -0.247 0.000 2.725 131 E HA 0.000 4.363 4.350 0.022 0.000 0.291 131 E CA 0.000 56.315 56.400 -0.141 0.000 0.976 131 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440