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 3lm1_1_E DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.978 174.900 0.129 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 V N 1.789 121.794 119.914 0.152 0.000 2.383 2 V HA 0.508 4.628 4.120 0.000 0.000 0.275 2 V C 1.053 177.240 176.094 0.154 0.000 1.036 2 V CA 0.042 62.462 62.300 0.200 0.000 0.889 2 V CB 0.706 32.697 31.823 0.280 0.000 0.985 2 V HN 1.092 nan 8.190 nan 0.000 0.459 3 T N 3.117 117.746 114.554 0.125 0.000 2.860 3 T HA 0.630 4.980 4.350 0.000 0.000 0.299 3 T C -0.574 174.218 174.700 0.153 0.000 1.045 3 T CA -0.263 61.876 62.100 0.066 0.000 1.071 3 T CB 0.810 69.711 68.868 0.056 0.000 0.985 3 T HN 0.635 nan 8.240 nan 0.000 0.537 4 F N -1.442 118.468 119.950 -0.067 0.000 2.662 4 F HA 0.800 5.327 4.527 0.000 0.000 0.312 4 F C -1.503 174.279 175.800 -0.031 0.000 1.113 4 F CA -1.348 56.580 58.000 -0.121 0.000 0.951 4 F CB 1.833 40.482 39.000 -0.585 0.000 1.344 4 F HN 0.559 nan 8.300 nan 0.000 0.462 5 D N 1.273 121.778 120.400 0.175 0.000 2.354 5 D HA 0.188 4.828 4.640 0.000 0.000 0.230 5 D C -0.509 175.964 176.300 0.289 0.000 1.361 5 D CA -0.203 53.899 54.000 0.171 0.000 0.992 5 D CB 1.093 41.969 40.800 0.126 0.000 1.409 5 D HN 0.594 nan 8.370 nan 0.000 0.573 6 D N 1.968 122.604 120.400 0.394 0.000 2.219 6 D HA 0.172 4.812 4.640 0.000 0.000 0.205 6 D C 1.421 177.767 176.300 0.077 0.000 0.970 6 D CA 1.589 55.819 54.000 0.384 0.000 0.851 6 D CB 0.091 41.236 40.800 0.575 0.000 0.943 6 D HN 0.765 nan 8.370 nan 0.000 0.488 7 G N 0.150 108.822 108.800 -0.214 0.000 2.615 7 G HA2 0.085 4.045 3.960 0.000 0.000 0.218 7 G HA3 0.085 4.045 3.960 0.000 0.000 0.218 7 G C -0.463 173.741 174.900 -1.159 0.000 1.339 7 G CA -0.259 44.458 45.100 -0.639 0.000 0.884 7 G HN 0.553 nan 8.290 nan 0.000 0.559 8 A N -0.868 121.323 122.820 -1.049 0.000 2.325 8 A HA 0.970 5.290 4.320 0.000 0.000 0.333 8 A C -0.668 176.296 177.584 -1.034 0.000 1.155 8 A CA -0.211 51.328 52.037 -0.830 0.000 0.814 8 A CB 1.154 19.913 19.000 -0.403 0.000 1.206 8 A HN 1.419 nan 8.150 nan 0.000 0.482 9 Y N -1.080 118.970 120.300 -0.417 0.000 2.965 9 Y HA 0.461 5.011 4.550 0.000 0.000 0.310 9 Y C 1.678 177.500 175.900 -0.131 0.000 1.480 9 Y CA 0.134 58.044 58.100 -0.317 0.000 1.094 9 Y CB 1.019 39.237 38.460 -0.402 0.000 1.377 9 Y HN 0.619 nan 8.280 nan 0.000 0.514 10 T N -2.303 112.327 114.554 0.127 0.000 3.086 10 T HA 0.601 4.951 4.350 0.000 0.000 0.250 10 T C 0.455 175.277 174.700 0.203 0.000 1.074 10 T CA 0.440 62.616 62.100 0.128 0.000 0.988 10 T CB -0.201 68.743 68.868 0.127 0.000 0.988 10 T HN 1.047 nan 8.240 nan 0.000 0.530 11 G N 0.477 109.389 108.800 0.187 0.000 2.317 11 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 11 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 11 G C -2.177 172.803 174.900 0.134 0.000 1.287 11 G CA -1.089 44.147 45.100 0.227 0.000 0.850 11 G HN 0.311 nan 8.290 nan 0.000 0.515 12 I N 0.418 121.060 120.570 0.119 0.000 2.436 12 I HA 0.461 4.631 4.170 0.000 0.000 0.289 12 I C 0.995 177.055 176.117 -0.094 0.000 1.010 12 I CA -0.744 60.565 61.300 0.016 0.000 1.098 12 I CB 2.430 40.503 38.000 0.122 0.000 1.266 12 I HN 0.607 nan 8.210 nan 0.000 0.434 13 R N 2.660 123.025 120.500 -0.225 0.000 2.142 13 R HA 0.252 4.592 4.340 0.000 0.000 0.204 13 R C 0.173 176.386 176.300 -0.145 0.000 1.059 13 R CA 0.355 56.352 56.100 -0.172 0.000 1.055 13 R CB 0.734 30.898 30.300 -0.226 0.000 0.976 13 R HN 0.596 nan 8.270 nan 0.000 0.483 14 E N 0.372 120.435 120.200 -0.229 0.000 2.352 14 E HA 0.353 4.703 4.350 0.000 0.000 0.280 14 E C -1.565 174.834 176.600 -0.334 0.000 0.930 14 E CA -0.479 55.770 56.400 -0.252 0.000 0.765 14 E CB 1.880 31.452 29.700 -0.213 0.000 1.219 14 E HN -0.027 nan 8.360 nan 0.000 0.434 15 I N 3.532 123.889 120.570 -0.355 0.000 2.439 15 I HA 0.369 4.539 4.170 0.000 0.000 0.285 15 I C -0.879 175.073 176.117 -0.275 0.000 1.021 15 I CA -0.961 60.104 61.300 -0.392 0.000 1.091 15 I CB 1.590 39.249 38.000 -0.567 0.000 1.242 15 I HN 0.323 nan 8.210 nan 0.000 0.439 16 N N 7.751 126.312 118.700 -0.232 0.000 2.392 16 N HA 0.650 5.390 4.740 0.000 0.000 0.283 16 N C -1.064 174.392 175.510 -0.090 0.000 1.003 16 N CA -0.252 52.674 53.050 -0.206 0.000 0.892 16 N CB 2.243 40.601 38.487 -0.216 0.000 1.193 16 N HN 0.498 nan 8.380 nan 0.000 0.487 17 F N -1.327 118.472 119.950 -0.251 0.000 2.668 17 F HA 0.558 5.085 4.527 0.000 0.000 0.309 17 F C -0.616 175.095 175.800 -0.148 0.000 1.117 17 F CA -1.073 56.797 58.000 -0.217 0.000 0.951 17 F CB 1.259 40.139 39.000 -0.200 0.000 1.323 17 F HN 0.132 nan 8.300 nan 0.000 0.451 18 E N 1.162 121.333 120.200 -0.047 0.000 2.250 18 E HA 0.545 4.896 4.350 0.000 0.000 0.269 18 E C -1.757 174.924 176.600 0.135 0.000 1.018 18 E CA -0.920 55.384 56.400 -0.160 0.000 0.873 18 E CB 2.250 31.649 29.700 -0.501 0.000 1.134 18 E HN 0.687 nan 8.360 nan 0.000 0.403 19 Y N -0.852 119.542 120.300 0.158 0.000 2.592 19 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 19 Y C -1.572 174.610 175.900 0.471 0.000 1.136 19 Y CA -1.264 57.051 58.100 0.358 0.000 1.042 19 Y CB 1.402 40.069 38.460 0.345 0.000 1.325 19 Y HN 0.339 nan 8.280 nan 0.000 0.457 20 N N 1.096 120.119 118.700 0.538 0.000 2.410 20 N HA 0.222 4.962 4.740 0.000 0.000 0.287 20 N C -0.499 175.192 175.510 0.302 0.000 1.044 20 N CA -0.336 52.886 53.050 0.287 0.000 0.881 20 N CB 2.332 40.940 38.487 0.202 0.000 1.405 20 N HN 0.802 nan 8.380 nan 0.000 0.490 21 S N 2.170 118.023 115.700 0.256 0.000 2.528 21 S HA -0.063 4.407 4.470 0.000 0.000 0.244 21 S C 0.913 175.581 174.600 0.112 0.000 0.982 21 S CA 0.954 59.282 58.200 0.212 0.000 0.953 21 S CB 0.117 63.422 63.200 0.174 0.000 0.754 21 S HN 0.662 nan 8.310 nan 0.000 0.529 22 E N -0.380 119.871 120.200 0.085 0.000 2.485 22 E HA 0.037 4.387 4.350 0.000 0.000 0.213 22 E C 1.681 178.280 176.600 -0.002 0.000 0.923 22 E CA 0.817 57.238 56.400 0.036 0.000 1.054 22 E CB 0.571 30.288 29.700 0.027 0.000 1.077 22 E HN 0.618 nan 8.360 nan 0.000 0.509 23 T N -1.491 113.064 114.554 0.001 0.000 3.330 23 T HA 0.689 5.039 4.350 0.000 0.000 0.185 23 T C 0.612 175.207 174.700 -0.175 0.000 0.874 23 T CA 0.245 62.247 62.100 -0.164 0.000 1.268 23 T CB 0.471 69.210 68.868 -0.214 0.000 1.866 23 T HN 0.071 nan 8.240 nan 0.000 0.395 24 A N -0.177 122.597 122.820 -0.077 0.000 2.588 24 A HA 0.642 4.962 4.320 0.000 0.000 0.309 24 A C -1.486 176.338 177.584 0.399 0.000 1.173 24 A CA -0.864 51.224 52.037 0.085 0.000 0.631 24 A CB 0.104 19.043 19.000 -0.102 0.000 1.364 24 A HN 0.474 nan 8.150 nan 0.000 0.526 25 I N 1.485 122.269 120.570 0.358 0.000 2.634 25 I HA 0.375 4.545 4.170 0.000 0.000 0.284 25 I C 1.241 177.505 176.117 0.246 0.000 1.124 25 I CA 0.944 62.447 61.300 0.338 0.000 1.417 25 I CB 0.245 38.377 38.000 0.219 0.000 1.396 25 I HN 0.862 nan 8.210 nan 0.000 0.571 26 G N 4.336 113.039 108.800 -0.162 0.000 3.365 26 G HA2 0.498 4.458 3.960 0.000 0.000 0.185 26 G HA3 0.498 4.458 3.960 0.000 0.000 0.185 26 G C 0.335 175.003 174.900 -0.386 0.000 1.565 26 G CA -0.053 44.626 45.100 -0.701 0.000 0.984 26 G HN 0.741 nan 8.290 nan 0.000 0.604 27 G N -1.152 107.365 108.800 -0.472 0.000 2.634 27 G HA2 0.481 4.441 3.960 0.000 0.000 0.255 27 G HA3 0.481 4.441 3.960 0.000 0.000 0.255 27 G C -1.186 173.603 174.900 -0.185 0.000 1.205 27 G CA 0.015 44.955 45.100 -0.267 0.000 0.884 27 G HN 0.861 nan 8.290 nan 0.000 0.549 28 L N -0.443 120.662 121.223 -0.198 0.000 2.482 28 L HA 0.845 5.185 4.340 0.000 0.000 0.263 28 L C -0.615 176.109 176.870 -0.243 0.000 0.957 28 L CA -0.970 53.753 54.840 -0.195 0.000 0.836 28 L CB 2.407 44.317 42.059 -0.249 0.000 1.324 28 L HN 0.658 nan 8.230 nan 0.000 0.406 29 R N 3.555 123.909 120.500 -0.242 0.000 2.510 29 R HA 0.791 5.131 4.340 0.000 0.000 0.294 29 R C -2.219 173.902 176.300 -0.299 0.000 1.056 29 R CA -0.435 55.498 56.100 -0.278 0.000 0.918 29 R CB 1.854 31.997 30.300 -0.262 0.000 1.187 29 R HN 0.470 nan 8.270 nan 0.000 0.437 30 V N 3.467 123.184 119.914 -0.329 0.000 2.513 30 V HA 0.513 4.633 4.120 0.000 0.000 0.299 30 V C -0.276 175.484 176.094 -0.558 0.000 1.035 30 V CA -0.656 61.331 62.300 -0.523 0.000 0.889 30 V CB 2.131 33.495 31.823 -0.764 0.000 0.988 30 V HN 0.835 nan 8.190 nan 0.000 0.440 31 T N 4.866 119.115 114.554 -0.509 0.000 2.770 31 T HA 0.547 4.897 4.350 0.000 0.000 0.297 31 T C -0.618 173.824 174.700 -0.429 0.000 0.997 31 T CA -0.021 61.862 62.100 -0.360 0.000 0.949 31 T CB 0.001 68.723 68.868 -0.244 0.000 0.941 31 T HN 0.408 nan 8.240 nan 0.000 0.457 32 Y N 1.493 121.650 120.300 -0.239 0.000 2.408 32 Y HA 0.447 4.997 4.550 0.000 0.000 0.324 32 Y C 0.802 176.546 175.900 -0.260 0.000 1.302 32 Y CA -1.136 56.780 58.100 -0.307 0.000 1.384 32 Y CB 0.720 38.783 38.460 -0.662 0.000 1.367 32 Y HN 0.518 nan 8.280 nan 0.000 0.525 33 D N 0.488 120.805 120.400 -0.139 0.000 2.168 33 D HA 0.412 5.052 4.640 0.000 0.000 0.246 33 D C -1.781 174.520 176.300 0.001 0.000 1.050 33 D CA -0.447 53.395 54.000 -0.263 0.000 0.857 33 D CB 1.024 41.315 40.800 -0.849 0.000 1.169 33 D HN 0.336 nan 8.370 nan 0.000 0.453 34 L N 3.916 125.182 121.223 0.071 0.000 2.388 34 L HA 0.442 4.782 4.340 0.000 0.000 0.267 34 L C -0.715 176.209 176.870 0.090 0.000 0.995 34 L CA -0.297 54.608 54.840 0.109 0.000 0.864 34 L CB 0.120 42.272 42.059 0.155 0.000 1.216 34 L HN 0.703 nan 8.230 nan 0.000 0.430 35 N N 3.967 122.719 118.700 0.086 0.000 2.725 35 N HA -0.191 4.549 4.740 0.000 0.000 0.251 35 N C 0.922 176.497 175.510 0.108 0.000 1.031 35 N CA 0.886 53.990 53.050 0.090 0.000 0.720 35 N CB -1.059 37.465 38.487 0.060 0.000 0.930 35 N HN 1.193 nan 8.380 nan 0.000 0.543 36 G N -2.460 106.429 108.800 0.149 0.000 2.175 36 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 36 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 36 G C -0.117 174.856 174.900 0.122 0.000 0.982 36 G CA 0.527 45.727 45.100 0.166 0.000 0.641 36 G HN 0.294 nan 8.290 nan 0.000 0.527 37 M N -0.119 119.532 119.600 0.086 0.000 2.550 37 M HA 0.469 4.949 4.480 0.000 0.000 0.292 37 M C -2.794 173.533 176.300 0.046 0.000 1.221 37 M CA -2.629 52.710 55.300 0.065 0.000 0.873 37 M CB 1.488 34.130 32.600 0.071 0.000 1.727 37 M HN -0.167 nan 8.290 nan 0.000 0.459 38 P HA 0.207 nan 4.420 nan 0.000 0.269 38 P C -1.233 176.118 177.300 0.086 0.000 1.215 38 P CA 0.073 63.172 63.100 -0.002 0.000 0.780 38 P CB 0.346 32.020 31.700 -0.043 0.000 0.898 39 F N 2.434 122.345 119.950 -0.066 0.000 2.745 39 F HA 0.301 4.828 4.527 0.000 0.000 0.343 39 F C -1.235 174.523 175.800 -0.070 0.000 1.196 39 F CA -0.886 57.098 58.000 -0.028 0.000 1.021 39 F CB 0.907 39.933 39.000 0.043 0.000 1.297 39 F HN -0.091 nan 8.300 nan 0.000 0.486 40 V N 6.561 126.265 119.914 -0.350 0.000 2.439 40 V HA 0.540 4.660 4.120 0.000 0.000 0.271 40 V C 0.849 176.806 176.094 -0.229 0.000 1.040 40 V CA 0.079 62.227 62.300 -0.252 0.000 1.002 40 V CB 0.212 31.880 31.823 -0.259 0.000 1.000 40 V HN 0.892 nan 8.190 nan 0.000 0.477 41 A N 4.333 127.166 122.820 0.022 0.000 2.280 41 A HA 0.416 4.736 4.320 0.000 0.000 0.268 41 A C 0.468 178.031 177.584 -0.036 0.000 1.111 41 A CA -0.464 51.686 52.037 0.189 0.000 0.814 41 A CB 0.245 19.477 19.000 0.387 0.000 1.093 41 A HN 0.882 nan 8.150 nan 0.000 0.498 42 E N 0.042 120.229 120.200 -0.021 0.000 2.413 42 E HA 0.012 4.363 4.350 0.000 0.000 0.263 42 E C -0.861 175.386 176.600 -0.588 0.000 1.015 42 E CA -0.292 55.977 56.400 -0.218 0.000 0.916 42 E CB 0.443 30.093 29.700 -0.083 0.000 0.947 42 E HN 0.515 nan 8.360 nan 0.000 0.440 43 D N 2.672 122.798 120.400 -0.456 0.000 2.317 43 D HA 0.040 4.680 4.640 0.000 0.000 0.252 43 D C -1.010 174.964 176.300 -0.543 0.000 1.174 43 D CA -0.155 53.566 54.000 -0.465 0.000 0.866 43 D CB 0.372 41.017 40.800 -0.258 0.000 1.127 43 D HN 0.394 nan 8.370 nan 0.000 0.467 44 H N 4.052 122.966 119.070 -0.261 0.000 2.724 44 H HA 0.234 4.790 4.556 0.000 0.000 0.278 44 H C 0.146 175.329 175.328 -0.241 0.000 1.159 44 H CA -0.334 55.527 56.048 -0.313 0.000 1.254 44 H CB 0.367 29.696 29.762 -0.722 0.000 1.412 44 H HN 0.203 nan 8.280 nan 0.000 0.488 45 K N 1.273 121.636 120.400 -0.062 0.000 2.185 45 K HA 0.194 4.514 4.320 0.000 0.000 0.271 45 K C 0.767 177.348 176.600 -0.032 0.000 1.013 45 K CA -0.378 55.875 56.287 -0.058 0.000 0.943 45 K CB 1.353 33.840 32.500 -0.021 0.000 0.998 45 K HN 0.368 nan 8.250 nan 0.000 0.468 46 S N 1.400 117.048 115.700 -0.087 0.000 2.603 46 S HA 0.161 4.631 4.470 0.000 0.000 0.268 46 S C 0.919 175.556 174.600 0.061 0.000 1.317 46 S CA -0.558 57.571 58.200 -0.118 0.000 1.012 46 S CB 0.257 63.380 63.200 -0.129 0.000 0.926 46 S HN 0.550 nan 8.310 nan 0.000 0.539 47 F N 1.382 121.209 119.950 -0.206 0.000 2.407 47 F HA 0.133 4.660 4.527 0.000 0.000 0.299 47 F C 1.051 176.629 175.800 -0.369 0.000 1.097 47 F CA -0.158 57.690 58.000 -0.253 0.000 1.422 47 F CB -0.016 38.843 39.000 -0.235 0.000 1.067 47 F HN 0.530 nan 8.300 nan 0.000 0.539 48 I N -2.793 117.633 120.570 -0.241 0.000 3.436 48 I HA 0.589 4.759 4.170 0.000 0.000 0.300 48 I C 0.179 176.278 176.117 -0.029 0.000 1.131 48 I CA -0.770 60.365 61.300 -0.274 0.000 1.001 48 I CB 1.712 39.353 38.000 -0.597 0.000 1.305 48 I HN -0.241 nan 8.210 nan 0.000 0.494 49 T N -2.733 111.756 114.554 -0.108 0.000 2.678 49 T HA 0.682 5.032 4.350 0.000 0.000 0.260 49 T C 0.801 175.351 174.700 -0.251 0.000 0.932 49 T CA -0.342 61.736 62.100 -0.036 0.000 1.043 49 T CB 0.772 69.617 68.868 -0.039 0.000 1.413 49 T HN 1.897 nan 8.240 nan 0.000 0.568 50 G N -0.103 108.598 108.800 -0.166 0.000 2.132 50 G HA2 -0.141 3.819 3.960 0.000 0.000 0.234 50 G HA3 -0.141 3.819 3.960 0.000 0.000 0.234 50 G C -0.201 174.525 174.900 -0.290 0.000 0.989 50 G CA -0.049 44.912 45.100 -0.231 0.000 0.676 50 G HN 0.624 nan 8.290 nan 0.000 0.522 51 F N 0.206 120.112 119.950 -0.073 0.000 2.411 51 F HA 0.656 5.183 4.527 0.000 0.000 0.324 51 F C 1.031 176.698 175.800 -0.222 0.000 1.086 51 F CA -0.554 57.373 58.000 -0.121 0.000 1.028 51 F CB 1.026 39.974 39.000 -0.088 0.000 1.284 51 F HN -0.180 nan 8.300 nan 0.000 0.501 52 K N 2.153 122.444 120.400 -0.182 0.000 2.316 52 K HA 0.378 4.698 4.320 0.000 0.000 0.267 52 K C -2.687 173.658 176.600 -0.425 0.000 1.025 52 K CA -1.714 54.331 56.287 -0.404 0.000 0.896 52 K CB 1.411 33.459 32.500 -0.753 0.000 1.124 52 K HN 0.138 nan 8.250 nan 0.000 0.451 53 P HA 0.144 nan 4.420 nan 0.000 0.282 53 P C -1.198 175.952 177.300 -0.249 0.000 1.249 53 P CA -0.602 62.353 63.100 -0.242 0.000 0.806 53 P CB 1.174 32.766 31.700 -0.180 0.000 0.984 54 V N 3.329 122.979 119.914 -0.439 0.000 2.638 54 V HA 0.437 4.557 4.120 0.000 0.000 0.306 54 V C -1.189 174.604 176.094 -0.501 0.000 1.052 54 V CA -0.729 61.273 62.300 -0.495 0.000 0.885 54 V CB 1.578 32.847 31.823 -0.922 0.000 0.999 54 V HN 0.354 nan 8.190 nan 0.000 0.424 55 K N 7.508 127.717 120.400 -0.317 0.000 2.449 55 K HA 0.561 4.881 4.320 0.000 0.000 0.257 55 K C -1.002 175.442 176.600 -0.260 0.000 0.989 55 K CA -0.386 55.740 56.287 -0.269 0.000 0.916 55 K CB 1.816 34.203 32.500 -0.189 0.000 1.136 55 K HN 0.621 nan 8.250 nan 0.000 0.439 56 I N 2.452 122.821 120.570 -0.335 0.000 2.297 56 I HA 0.087 4.257 4.170 0.000 0.000 0.291 56 I C -0.146 175.758 176.117 -0.355 0.000 1.033 56 I CA -0.258 60.769 61.300 -0.456 0.000 1.253 56 I CB 1.265 38.864 38.000 -0.668 0.000 1.396 56 I HN 0.423 nan 8.210 nan 0.000 0.476 57 S N 7.792 123.344 115.700 -0.246 0.000 2.434 57 S HA 0.467 4.937 4.470 0.000 0.000 0.318 57 S C -0.027 174.525 174.600 -0.080 0.000 1.062 57 S CA -0.630 57.486 58.200 -0.140 0.000 1.116 57 S CB 0.312 63.466 63.200 -0.078 0.000 0.977 57 S HN 0.373 nan 8.310 nan 0.000 0.480 58 L N 2.584 123.769 121.223 -0.064 0.000 2.371 58 L HA 0.314 4.654 4.340 0.000 0.000 0.272 58 L C 1.167 178.104 176.870 0.112 0.000 1.124 58 L CA -0.332 54.535 54.840 0.045 0.000 0.816 58 L CB 0.523 42.629 42.059 0.077 0.000 1.129 58 L HN 0.598 nan 8.230 nan 0.000 0.448 59 E N 3.234 123.511 120.200 0.129 0.000 1.999 59 E HA -0.045 4.306 4.350 0.000 0.000 0.296 59 E C 0.798 177.505 176.600 0.178 0.000 1.187 59 E CA -0.369 56.107 56.400 0.128 0.000 1.229 59 E CB 0.051 29.804 29.700 0.090 0.000 1.131 59 E HN 0.487 nan 8.360 nan 0.000 0.478 60 F N 4.487 124.474 119.950 0.061 0.000 2.861 60 F HA -0.386 4.141 4.527 0.000 0.000 0.308 60 F C -1.209 174.663 175.800 0.120 0.000 1.386 60 F CA 2.463 60.514 58.000 0.086 0.000 1.358 60 F CB -1.958 37.082 39.000 0.066 0.000 0.805 60 F HN 0.378 nan 8.300 nan 0.000 0.639 61 P HA -0.329 nan 4.420 nan 0.000 0.216 61 P C 1.983 179.145 177.300 -0.230 0.000 1.062 61 P CA 3.613 66.273 63.100 -0.733 0.000 0.995 61 P CB -0.561 30.915 31.700 -0.373 0.000 0.762 62 S N -1.518 114.143 115.700 -0.065 0.000 2.399 62 S HA -0.154 4.316 4.470 0.000 0.000 0.231 62 S C 0.914 175.579 174.600 0.109 0.000 1.022 62 S CA 0.824 59.053 58.200 0.047 0.000 0.983 62 S CB -0.764 62.452 63.200 0.026 0.000 0.803 62 S HN 0.297 nan 8.310 nan 0.000 0.480 63 E N 0.254 120.516 120.200 0.104 0.000 2.179 63 E HA 0.539 4.889 4.350 0.000 0.000 0.275 63 E C -1.461 175.250 176.600 0.186 0.000 0.945 63 E CA -1.100 55.327 56.400 0.046 0.000 0.792 63 E CB 1.132 30.877 29.700 0.075 0.000 1.125 63 E HN 0.538 nan 8.360 nan 0.000 0.397 64 Y N 0.935 121.318 120.300 0.137 0.000 2.592 64 Y HA 0.439 4.989 4.550 0.000 0.000 0.334 64 Y C -0.933 175.075 175.900 0.181 0.000 1.136 64 Y CA -1.283 56.918 58.100 0.168 0.000 1.042 64 Y CB 0.323 38.872 38.460 0.147 0.000 1.325 64 Y HN 0.317 nan 8.280 nan 0.000 0.457 65 I N 2.953 123.725 120.570 0.337 0.000 2.618 65 I HA 0.118 4.288 4.170 0.000 0.000 0.284 65 I C 1.014 177.323 176.117 0.319 0.000 1.146 65 I CA -0.072 61.416 61.300 0.312 0.000 1.425 65 I CB 1.135 39.364 38.000 0.380 0.000 1.383 65 I HN 0.789 nan 8.210 nan 0.000 0.562 66 V N 1.541 121.593 119.914 0.230 0.000 3.556 66 V HA 0.388 4.508 4.120 0.000 0.000 0.287 66 V C 0.214 176.412 176.094 0.173 0.000 1.422 66 V CA 0.131 62.555 62.300 0.207 0.000 1.038 66 V CB -0.081 31.825 31.823 0.138 0.000 0.850 66 V HN 0.873 nan 8.190 nan 0.000 0.437 67 E N -0.173 120.139 120.200 0.187 0.000 2.422 67 E HA 0.571 4.921 4.350 0.000 0.000 0.289 67 E C -2.160 174.537 176.600 0.161 0.000 0.985 67 E CA -0.484 56.006 56.400 0.150 0.000 0.812 67 E CB 2.753 32.505 29.700 0.086 0.000 1.226 67 E HN 0.036 nan 8.360 nan 0.000 0.419 68 V N 3.078 123.079 119.914 0.145 0.000 2.555 68 V HA 0.758 4.878 4.120 0.000 0.000 0.302 68 V C -0.386 175.701 176.094 -0.012 0.000 1.038 68 V CA -0.168 62.167 62.300 0.058 0.000 0.887 68 V CB 1.554 33.531 31.823 0.255 0.000 0.991 68 V HN 0.789 nan 8.190 nan 0.000 0.434 69 S N 2.439 117.994 115.700 -0.242 0.000 2.625 69 S HA 1.019 5.489 4.470 0.000 0.000 0.271 69 S C -0.406 173.715 174.600 -0.799 0.000 1.161 69 S CA -0.073 57.799 58.200 -0.546 0.000 0.820 69 S CB 2.168 65.152 63.200 -0.361 0.000 1.137 69 S HN 1.652 nan 8.310 nan 0.000 0.470 70 G N -0.357 107.672 108.800 -1.285 0.000 2.335 70 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 70 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 70 G C -2.602 171.940 174.900 -0.596 0.000 1.261 70 G CA -0.647 44.038 45.100 -0.692 0.000 0.871 70 G HN 0.699 nan 8.290 nan 0.000 0.491 71 Y N -1.168 119.120 120.300 -0.020 0.000 2.499 71 Y HA 0.665 5.215 4.550 0.000 0.000 0.347 71 Y C 0.037 176.116 175.900 0.298 0.000 0.987 71 Y CA -0.734 57.447 58.100 0.135 0.000 1.044 71 Y CB 2.733 41.227 38.460 0.057 0.000 1.245 71 Y HN 0.359 nan 8.280 nan 0.000 0.461 72 V N 2.393 122.545 119.914 0.396 0.000 2.495 72 V HA 0.941 5.061 4.120 0.000 0.000 0.298 72 V C 0.022 176.241 176.094 0.209 0.000 1.031 72 V CA -0.299 62.169 62.300 0.281 0.000 0.871 72 V CB 1.285 33.226 31.823 0.197 0.000 0.988 72 V HN 0.948 nan 8.190 nan 0.000 0.432 73 G N 3.779 112.675 108.800 0.160 0.000 2.606 73 G HA2 0.520 4.480 3.960 0.000 0.000 0.300 73 G HA3 0.520 4.480 3.960 0.000 0.000 0.300 73 G C -1.655 173.291 174.900 0.076 0.000 1.360 73 G CA -0.839 44.326 45.100 0.109 0.000 0.783 73 G HN 0.487 nan 8.290 nan 0.000 0.484 74 K N -0.253 120.175 120.400 0.045 0.000 2.159 74 K HA 0.644 4.964 4.320 0.000 0.000 0.266 74 K C -1.134 175.454 176.600 -0.021 0.000 0.975 74 K CA -0.588 55.719 56.287 0.034 0.000 0.865 74 K CB 2.325 34.841 32.500 0.027 0.000 1.087 74 K HN 0.187 nan 8.250 nan 0.000 0.446 75 V N 3.419 123.314 119.914 -0.031 0.000 2.524 75 V HA 0.109 4.229 4.120 0.000 0.000 0.297 75 V C -0.112 176.021 176.094 0.065 0.000 1.035 75 V CA -0.685 61.514 62.300 -0.168 0.000 0.867 75 V CB 1.286 32.697 31.823 -0.686 0.000 1.004 75 V HN 0.921 nan 8.190 nan 0.000 0.426 76 E N 3.382 123.641 120.200 0.098 0.000 2.586 76 E HA -0.297 4.053 4.350 0.000 0.000 0.259 76 E C 1.237 177.914 176.600 0.128 0.000 1.107 76 E CA 0.895 57.420 56.400 0.209 0.000 0.754 76 E CB -1.414 28.549 29.700 0.438 0.000 1.335 76 E HN 1.682 nan 8.360 nan 0.000 0.411 77 G N -0.922 107.892 108.800 0.023 0.000 2.179 77 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 77 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 77 G C -0.058 174.730 174.900 -0.187 0.000 0.977 77 G CA 0.632 45.661 45.100 -0.119 0.000 0.641 77 G HN 0.302 nan 8.290 nan 0.000 0.533 78 Y N 1.260 121.619 120.300 0.098 0.000 2.323 78 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 78 Y C 1.035 177.001 175.900 0.110 0.000 1.092 78 Y CA -0.247 57.930 58.100 0.129 0.000 1.150 78 Y CB 1.536 40.129 38.460 0.221 0.000 1.200 78 Y HN 0.010 nan 8.280 nan 0.000 0.472 79 T N 4.801 119.502 114.554 0.246 0.000 2.737 79 T HA 0.464 4.814 4.350 0.000 0.000 0.296 79 T C -0.141 174.695 174.700 0.226 0.000 0.922 79 T CA -0.424 61.785 62.100 0.182 0.000 1.079 79 T CB -0.447 68.499 68.868 0.131 0.000 0.892 79 T HN 0.543 nan 8.240 nan 0.000 0.514 80 V N 0.979 121.014 119.914 0.201 0.000 3.167 80 V HA 0.724 4.844 4.120 0.000 0.000 0.310 80 V C -0.822 175.399 176.094 0.212 0.000 1.207 80 V CA -1.554 60.883 62.300 0.227 0.000 1.059 80 V CB 1.502 33.488 31.823 0.273 0.000 1.079 80 V HN 0.498 nan 8.190 nan 0.000 0.446 81 I N 2.211 122.931 120.570 0.250 0.000 2.379 81 I HA 0.467 4.637 4.170 0.000 0.000 0.290 81 I C 1.482 177.753 176.117 0.257 0.000 1.063 81 I CA 0.408 61.888 61.300 0.300 0.000 1.351 81 I CB 0.737 38.953 38.000 0.361 0.000 1.410 81 I HN 0.624 nan 8.210 nan 0.000 0.505 82 R N 2.444 123.092 120.500 0.246 0.000 2.237 82 R HA 0.251 4.591 4.340 0.000 0.000 0.195 82 R C 0.439 176.863 176.300 0.207 0.000 0.956 82 R CA 0.205 56.412 56.100 0.178 0.000 1.029 82 R CB 0.383 30.753 30.300 0.116 0.000 0.972 82 R HN 0.594 nan 8.270 nan 0.000 0.493 83 S N 0.044 115.894 115.700 0.250 0.000 2.556 83 S HA 0.626 5.096 4.470 0.000 0.000 0.271 83 S C -1.668 173.030 174.600 0.163 0.000 1.135 83 S CA -0.696 57.628 58.200 0.207 0.000 0.858 83 S CB 1.310 64.621 63.200 0.185 0.000 1.114 83 S HN 0.052 nan 8.310 nan 0.000 0.468 84 L N 2.217 123.496 121.223 0.094 0.000 2.445 84 L HA 0.617 4.957 4.340 0.000 0.000 0.262 84 L C -1.067 175.775 176.870 -0.047 0.000 0.974 84 L CA -0.565 54.222 54.840 -0.088 0.000 0.822 84 L CB 2.777 44.659 42.059 -0.295 0.000 1.339 84 L HN 0.650 nan 8.230 nan 0.000 0.409 85 T N 1.896 116.303 114.554 -0.245 0.000 2.928 85 T HA 0.579 4.929 4.350 0.000 0.000 0.296 85 T C -1.038 173.528 174.700 -0.224 0.000 1.000 85 T CA -0.373 61.674 62.100 -0.088 0.000 0.989 85 T CB 1.029 69.852 68.868 -0.074 0.000 1.005 85 T HN 0.119 nan 8.240 nan 0.000 0.442 86 F N 2.535 122.632 119.950 0.245 0.000 2.426 86 F HA 0.519 5.046 4.527 0.000 0.000 0.348 86 F C 0.501 176.460 175.800 0.265 0.000 1.124 86 F CA -0.927 57.226 58.000 0.255 0.000 1.008 86 F CB 1.554 40.725 39.000 0.286 0.000 1.139 86 F HN 0.215 nan 8.300 nan 0.000 0.452 87 K N 2.945 123.535 120.400 0.316 0.000 2.235 87 K HA 0.518 4.838 4.320 0.000 0.000 0.266 87 K C -0.201 176.518 176.600 0.200 0.000 0.980 87 K CA -0.387 56.016 56.287 0.193 0.000 0.849 87 K CB 1.207 33.763 32.500 0.094 0.000 1.098 87 K HN 0.787 nan 8.250 nan 0.000 0.445 88 T N -0.309 114.333 114.554 0.145 0.000 2.889 88 T HA 0.187 4.537 4.350 0.000 0.000 0.278 88 T C 1.075 175.732 174.700 -0.072 0.000 0.995 88 T CA -0.737 61.402 62.100 0.065 0.000 0.966 88 T CB 0.802 69.745 68.868 0.125 0.000 1.237 88 T HN 0.668 nan 8.240 nan 0.000 0.591 89 N N 0.132 118.680 118.700 -0.253 0.000 2.515 89 N HA -0.023 4.717 4.740 0.000 0.000 0.185 89 N C 0.894 176.315 175.510 -0.147 0.000 1.109 89 N CA 0.268 53.165 53.050 -0.255 0.000 0.903 89 N CB -0.076 38.104 38.487 -0.512 0.000 0.969 89 N HN 0.426 nan 8.380 nan 0.000 0.450 90 K N -0.213 120.121 120.400 -0.110 0.000 2.367 90 K HA 0.134 4.454 4.320 0.000 0.000 0.198 90 K C 0.888 177.440 176.600 -0.080 0.000 1.132 90 K CA 0.568 56.814 56.287 -0.068 0.000 0.941 90 K CB 0.750 33.231 32.500 -0.031 0.000 1.052 90 K HN 0.624 nan 8.250 nan 0.000 0.507 91 Q N -1.066 118.667 119.800 -0.111 0.000 2.782 91 Q HA 0.328 4.668 4.340 0.000 0.000 0.308 91 Q C -1.365 174.477 176.000 -0.262 0.000 0.883 91 Q CA -0.766 54.915 55.803 -0.203 0.000 0.755 91 Q CB 1.089 29.651 28.738 -0.294 0.000 1.454 91 Q HN -0.201 nan 8.270 nan 0.000 0.452 92 T N 1.403 115.772 114.554 -0.308 0.000 2.792 92 T HA 0.460 4.810 4.350 0.000 0.000 0.280 92 T C -1.495 172.998 174.700 -0.345 0.000 0.990 92 T CA -0.283 61.688 62.100 -0.214 0.000 0.960 92 T CB 0.247 69.055 68.868 -0.099 0.000 0.939 92 T HN 0.353 nan 8.240 nan 0.000 0.439 93 Y N 2.397 122.799 120.300 0.170 0.000 2.691 93 Y HA 0.418 4.968 4.550 0.000 0.000 0.338 93 Y C 1.561 177.529 175.900 0.113 0.000 1.148 93 Y CA -0.691 57.563 58.100 0.256 0.000 1.430 93 Y CB -0.218 38.511 38.460 0.449 0.000 1.303 93 Y HN 0.922 nan 8.280 nan 0.000 0.499 94 G N 3.951 112.694 108.800 -0.094 0.000 3.377 94 G HA2 -0.135 3.825 3.960 0.000 0.000 0.230 94 G HA3 -0.135 3.825 3.960 0.000 0.000 0.230 94 G C -2.515 172.061 174.900 -0.540 0.000 1.240 94 G CA -0.999 43.923 45.100 -0.296 0.000 0.860 94 G HN 0.330 nan 8.290 nan 0.000 0.585 95 P HA 0.138 nan 4.420 nan 0.000 0.264 95 P C -0.906 176.095 177.300 -0.499 0.000 1.183 95 P CA 0.650 63.582 63.100 -0.279 0.000 0.763 95 P CB 0.210 31.819 31.700 -0.152 0.000 0.807 96 Y N 1.962 122.208 120.300 -0.090 0.000 2.338 96 Y HA 0.602 5.152 4.550 0.000 0.000 0.333 96 Y C 1.067 176.868 175.900 -0.164 0.000 0.968 96 Y CA 0.052 57.936 58.100 -0.360 0.000 1.123 96 Y CB 2.007 40.267 38.460 -0.334 0.000 1.165 96 Y HN 0.776 nan 8.280 nan 0.000 0.452 97 G N 0.493 109.300 108.800 0.012 0.000 2.384 97 G HA2 -0.054 3.906 3.960 0.000 0.000 0.204 97 G HA3 -0.054 3.906 3.960 0.000 0.000 0.204 97 G C -1.870 173.100 174.900 0.116 0.000 1.237 97 G CA -0.877 44.356 45.100 0.222 0.000 1.060 97 G HN 0.545 nan 8.290 nan 0.000 0.514 98 V N 1.641 121.609 119.914 0.091 0.000 2.318 98 V HA 0.484 4.604 4.120 0.000 0.000 0.271 98 V C 1.268 177.302 176.094 -0.100 0.000 1.030 98 V CA 0.479 62.777 62.300 -0.003 0.000 0.844 98 V CB 0.755 32.576 31.823 -0.003 0.000 1.015 98 V HN 1.404 nan 8.190 nan 0.000 0.460 99 T N 0.900 115.311 114.554 -0.238 0.000 4.029 99 T HA 0.215 4.565 4.350 0.000 0.000 0.226 99 T C 0.246 174.327 174.700 -1.031 0.000 0.838 99 T CA -0.356 61.348 62.100 -0.659 0.000 0.907 99 T CB -0.947 67.619 68.868 -0.503 0.000 1.296 99 T HN 0.499 nan 8.240 nan 0.000 0.711 100 N N 0.692 119.046 118.700 -0.578 0.000 2.258 100 N HA 0.718 5.458 4.740 0.000 0.000 0.299 100 N C 0.403 175.912 175.510 -0.003 0.000 1.047 100 N CA 0.068 52.928 53.050 -0.317 0.000 0.814 100 N CB 2.159 40.560 38.487 -0.145 0.000 1.413 100 N HN 0.615 nan 8.380 nan 0.000 0.478 101 G N 0.245 109.145 108.800 0.165 0.000 2.295 101 G HA2 -0.141 3.820 3.960 0.000 0.000 0.195 101 G HA3 -0.141 3.820 3.960 0.000 0.000 0.195 101 G C -1.326 173.782 174.900 0.346 0.000 1.269 101 G CA -0.756 44.494 45.100 0.249 0.000 1.170 101 G HN 0.446 nan 8.290 nan 0.000 0.511 102 T N 3.740 118.438 114.554 0.239 0.000 2.743 102 T HA 0.619 4.969 4.350 0.000 0.000 0.293 102 T C -2.421 172.268 174.700 -0.018 0.000 0.945 102 T CA -0.502 61.668 62.100 0.117 0.000 1.030 102 T CB 1.704 70.624 68.868 0.087 0.000 0.912 102 T HN 0.406 nan 8.240 nan 0.000 0.483 103 P HA 0.518 nan 4.420 nan 0.000 0.276 103 P C -0.924 176.268 177.300 -0.180 0.000 1.244 103 P CA -0.585 62.139 63.100 -0.627 0.000 0.801 103 P CB 0.428 31.717 31.700 -0.684 0.000 1.006 104 F N -1.864 117.932 119.950 -0.256 0.000 2.654 104 F HA 0.803 5.330 4.527 0.000 0.000 0.308 104 F C -1.345 174.393 175.800 -0.104 0.000 1.108 104 F CA -1.046 56.873 58.000 -0.135 0.000 0.957 104 F CB 1.326 40.271 39.000 -0.093 0.000 1.309 104 F HN 0.377 nan 8.300 nan 0.000 0.446 105 S N 2.357 118.121 115.700 0.107 0.000 2.542 105 S HA 0.672 5.142 4.470 0.000 0.000 0.276 105 S C -2.223 172.453 174.600 0.126 0.000 1.148 105 S CA -0.721 57.489 58.200 0.016 0.000 0.886 105 S CB 1.663 64.812 63.200 -0.086 0.000 1.109 105 S HN 1.412 nan 8.310 nan 0.000 0.458 106 L N 2.574 123.884 121.223 0.145 0.000 2.408 106 L HA 0.642 4.982 4.340 0.000 0.000 0.257 106 L C -2.996 173.939 176.870 0.109 0.000 1.053 106 L CA -1.596 53.325 54.840 0.134 0.000 0.922 106 L CB 1.053 43.219 42.059 0.179 0.000 1.261 106 L HN 0.467 nan 8.230 nan 0.000 0.458 107 P HA 0.395 nan 4.420 nan 0.000 0.284 107 P C -0.886 176.464 177.300 0.083 0.000 1.253 107 P CA 0.018 63.162 63.100 0.073 0.000 0.800 107 P CB 1.093 32.821 31.700 0.047 0.000 0.961 108 I N 2.196 122.827 120.570 0.101 0.000 2.382 108 I HA 0.228 4.398 4.170 0.000 0.000 0.285 108 I C 1.394 177.570 176.117 0.098 0.000 1.007 108 I CA -0.229 61.132 61.300 0.102 0.000 1.142 108 I CB 1.756 39.836 38.000 0.133 0.000 1.289 108 I HN 0.411 nan 8.210 nan 0.000 0.453 109 E N 4.103 124.346 120.200 0.073 0.000 2.051 109 E HA -0.063 4.287 4.350 0.000 0.000 0.189 109 E C 0.239 176.881 176.600 0.069 0.000 0.979 109 E CA 0.872 57.311 56.400 0.065 0.000 0.803 109 E CB 0.402 30.129 29.700 0.045 0.000 0.761 109 E HN 0.588 nan 8.360 nan 0.000 0.451 110 N N -1.091 117.644 118.700 0.058 0.000 2.369 110 N HA 0.453 5.194 4.740 0.000 0.000 0.287 110 N C -1.138 174.395 175.510 0.038 0.000 1.067 110 N CA 0.480 53.556 53.050 0.044 0.000 0.888 110 N CB 2.081 40.585 38.487 0.027 0.000 1.616 110 N HN 0.246 nan 8.380 nan 0.000 0.482 111 G N 0.727 109.541 108.800 0.024 0.000 2.353 111 G HA2 0.189 4.149 3.960 0.000 0.000 0.424 111 G HA3 0.189 4.149 3.960 0.000 0.000 0.424 111 G C -2.188 172.732 174.900 0.034 0.000 1.320 111 G CA -0.864 44.250 45.100 0.023 0.000 0.995 111 G HN 0.540 nan 8.290 nan 0.000 0.580 112 L N -0.298 120.953 121.223 0.047 0.000 2.409 112 L HA 0.600 4.940 4.340 0.000 0.000 0.262 112 L C 0.122 177.059 176.870 0.111 0.000 0.992 112 L CA -1.005 53.885 54.840 0.084 0.000 0.817 112 L CB 2.381 44.472 42.059 0.053 0.000 1.350 112 L HN 0.561 nan 8.230 nan 0.000 0.411 113 I N 2.706 123.364 120.570 0.147 0.000 2.396 113 I HA 0.075 4.245 4.170 0.000 0.000 0.289 113 I C 0.830 177.031 176.117 0.140 0.000 1.056 113 I CA -0.101 61.263 61.300 0.107 0.000 1.365 113 I CB 1.256 39.313 38.000 0.096 0.000 1.407 113 I HN 0.461 nan 8.210 nan 0.000 0.509 114 V N 2.514 122.502 119.914 0.123 0.000 3.253 114 V HA 0.685 4.805 4.120 0.000 0.000 0.320 114 V C 0.316 176.472 176.094 0.103 0.000 1.442 114 V CA 0.021 62.412 62.300 0.152 0.000 1.097 114 V CB 0.032 31.911 31.823 0.094 0.000 1.008 114 V HN 0.856 nan 8.190 nan 0.000 0.463 115 G N -0.271 108.587 108.800 0.097 0.000 2.411 115 G HA2 0.566 4.526 3.960 0.000 0.000 0.295 115 G HA3 0.566 4.526 3.960 0.000 0.000 0.295 115 G C -1.883 173.085 174.900 0.112 0.000 1.542 115 G CA -0.582 44.553 45.100 0.058 0.000 0.814 115 G HN 0.089 nan 8.290 nan 0.000 0.557 116 F N 0.401 120.641 119.950 0.484 0.000 2.588 116 F HA 0.810 5.337 4.527 0.000 0.000 0.314 116 F C 0.397 176.481 175.800 0.473 0.000 1.069 116 F CA -0.644 57.672 58.000 0.527 0.000 0.931 116 F CB 3.044 42.349 39.000 0.508 0.000 1.260 116 F HN 0.719 nan 8.300 nan 0.000 0.465 117 K N 0.583 121.252 120.400 0.449 0.000 2.555 117 K HA 0.956 5.276 4.320 0.000 0.000 0.279 117 K C -0.834 175.403 176.600 -0.604 0.000 0.986 117 K CA -0.958 55.212 56.287 -0.195 0.000 0.880 117 K CB 2.513 35.041 32.500 0.047 0.000 1.474 117 K HN 0.869 nan 8.250 nan 0.000 0.433 118 G N 0.001 107.989 108.800 -1.353 0.000 2.512 118 G HA2 0.336 4.296 3.960 0.000 0.000 0.181 118 G HA3 0.336 4.296 3.960 0.000 0.000 0.181 118 G C -1.610 172.758 174.900 -0.887 0.000 1.173 118 G CA -0.026 44.587 45.100 -0.811 0.000 0.988 118 G HN 0.849 nan 8.290 nan 0.000 0.485 119 S N -0.894 114.412 115.700 -0.656 0.000 2.535 119 S HA 0.720 5.190 4.470 0.000 0.000 0.272 119 S C -1.698 172.820 174.600 -0.137 0.000 1.149 119 S CA -0.625 57.336 58.200 -0.399 0.000 0.888 119 S CB 1.076 63.789 63.200 -0.811 0.000 1.110 119 S HN 0.899 nan 8.310 nan 0.000 0.463 120 I N 3.728 124.280 120.570 -0.030 0.000 2.571 120 I HA 0.534 4.704 4.170 0.000 0.000 0.289 120 I C 0.749 176.636 176.117 -0.383 0.000 1.115 120 I CA -0.782 60.443 61.300 -0.126 0.000 1.045 120 I CB 2.023 39.971 38.000 -0.086 0.000 1.238 120 I HN 0.791 nan 8.210 nan 0.000 0.424 121 G N 3.129 111.559 108.800 -0.617 0.000 2.887 121 G HA2 0.079 4.039 3.960 0.000 0.000 0.210 121 G HA3 0.079 4.039 3.960 0.000 0.000 0.210 121 G C 0.381 174.486 174.900 -1.325 0.000 1.964 121 G CA 0.424 44.622 45.100 -1.502 0.000 0.738 121 G HN 0.438 nan 8.290 nan 0.000 0.790 122 Y N -0.416 119.247 120.300 -1.062 0.000 2.337 122 Y HA 0.230 4.780 4.550 0.000 0.000 0.293 122 Y C 0.761 176.053 175.900 -1.013 0.000 1.123 122 Y CA -0.055 57.401 58.100 -1.073 0.000 1.201 122 Y CB 0.240 37.676 38.460 -1.707 0.000 1.011 122 Y HN 0.160 nan 8.280 nan 0.000 0.545 123 W N -1.720 119.612 121.300 0.053 0.000 3.032 123 W HA 0.347 5.007 4.660 0.000 0.000 0.341 123 W C -1.060 175.447 176.519 -0.020 0.000 1.202 123 W CA -1.838 55.550 57.345 0.071 0.000 1.132 123 W CB 0.590 30.153 29.460 0.172 0.000 1.465 123 W HN -0.486 nan 8.180 nan 0.000 0.576 124 L N 3.065 124.437 121.223 0.248 0.000 2.597 124 L HA 0.014 4.354 4.340 0.000 0.000 0.271 124 L C 1.072 178.050 176.870 0.180 0.000 1.157 124 L CA 0.993 55.926 54.840 0.155 0.000 0.928 124 L CB -0.261 41.894 42.059 0.160 0.000 1.216 124 L HN 0.257 nan 8.230 nan 0.000 0.481 125 D N 4.629 125.066 120.400 0.063 0.000 2.103 125 D HA -0.064 4.576 4.640 0.000 0.000 0.199 125 D C -0.225 176.198 176.300 0.204 0.000 0.978 125 D CA 1.871 55.933 54.000 0.103 0.000 0.829 125 D CB 0.062 40.854 40.800 -0.014 0.000 0.981 125 D HN 0.645 nan 8.370 nan 0.000 0.464 126 Y N -1.631 118.759 120.300 0.150 0.000 2.779 126 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 126 Y C -1.476 174.539 175.900 0.192 0.000 1.252 126 Y CA -1.978 56.171 58.100 0.082 0.000 1.072 126 Y CB 0.639 39.071 38.460 -0.047 0.000 1.343 126 Y HN -0.114 nan 8.280 nan 0.000 0.450 127 F N -1.220 118.848 119.950 0.197 0.000 2.719 127 F HA 0.888 5.415 4.527 0.000 0.000 0.309 127 F C -1.608 174.264 175.800 0.120 0.000 1.138 127 F CA -1.001 57.081 58.000 0.138 0.000 0.943 127 F CB 1.652 40.778 39.000 0.210 0.000 1.304 127 F HN 0.579 nan 8.300 nan 0.000 0.445 128 S N 1.492 117.320 115.700 0.213 0.000 2.634 128 S HA 0.822 5.292 4.470 0.000 0.000 0.296 128 S C -1.135 173.617 174.600 0.253 0.000 1.104 128 S CA -0.794 57.435 58.200 0.049 0.000 0.920 128 S CB 1.958 65.130 63.200 -0.046 0.000 1.111 128 S HN 0.613 nan 8.310 nan 0.000 0.493 129 I N 1.793 122.420 120.570 0.096 0.000 2.465 129 I HA 0.369 4.539 4.170 0.000 0.000 0.291 129 I C -1.452 174.676 176.117 0.019 0.000 1.014 129 I CA -0.663 60.675 61.300 0.062 0.000 1.093 129 I CB 1.409 39.452 38.000 0.072 0.000 1.267 129 I HN 0.547 nan 8.210 nan 0.000 0.431 130 Y N 6.134 126.380 120.300 -0.089 0.000 2.336 130 Y HA 0.486 5.036 4.550 0.000 0.000 0.335 130 Y C -0.069 175.807 175.900 -0.041 0.000 1.046 130 Y CA -0.179 57.890 58.100 -0.052 0.000 1.198 130 Y CB 0.829 39.263 38.460 -0.044 0.000 1.182 130 Y HN 0.265 nan 8.280 nan 0.000 0.502 131 L N 2.774 124.054 121.223 0.095 0.000 2.342 131 L HA 0.747 5.087 4.340 0.000 0.000 0.271 131 L C -0.153 176.755 176.870 0.063 0.000 1.008 131 L CA -0.661 54.220 54.840 0.069 0.000 0.818 131 L CB 2.073 44.155 42.059 0.038 0.000 1.296 131 L HN 0.615 nan 8.230 nan 0.000 0.427 132 S N 1.435 117.169 115.700 0.056 0.000 2.587 132 S HA 0.620 5.090 4.470 0.000 0.000 0.269 132 S C -1.028 173.588 174.600 0.027 0.000 1.154 132 S CA -0.630 57.593 58.200 0.039 0.000 0.824 132 S CB 1.210 64.436 63.200 0.045 0.000 1.118 132 S HN 0.463 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.231 121.223 0.014 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.840 54.840 0.001 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502