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 1syx_1_E DATA FIRST_RESID 3 DATA SEQUENCE YMLPHLHNGW QVDQAILSEE DRVVVIRFGH DWDPTCMKMD EVLYSIAEKV DATA SEQUENCE KNFAVIYLVD ITEVPDFNKM YELYDPCTVM FFFRNKHIMI DLGTGNNNKI DATA SEQUENCE NWAMEDKQEM VDIIETVYRG ARKGRGLVVS PKDYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.823 175.900 -0.128 0.000 1.272 3 Y CA 0.000 57.929 58.100 -0.285 0.000 1.940 3 Y CB 0.000 38.234 38.460 -0.377 0.000 1.050 4 M N -1.970 117.674 119.600 0.073 0.000 2.931 4 M HA -0.276 4.204 4.480 -0.000 0.000 0.190 4 M C -0.265 176.109 176.300 0.124 0.000 0.626 4 M CA 0.882 56.245 55.300 0.105 0.000 0.722 4 M CB -2.138 30.522 32.600 0.099 0.000 2.597 4 M HN 0.237 nan 8.290 nan 0.000 0.299 5 L N 3.628 124.919 121.223 0.114 0.000 2.514 5 L HA 0.121 4.461 4.340 -0.000 0.000 0.280 5 L C -1.187 175.657 176.870 -0.043 0.000 1.223 5 L CA -0.982 53.853 54.840 -0.008 0.000 0.864 5 L CB -0.097 41.914 42.059 -0.081 0.000 1.118 5 L HN -0.046 nan 8.230 nan 0.000 0.494 6 P HA 0.068 nan 4.420 nan 0.000 0.271 6 P C -0.938 176.330 177.300 -0.054 0.000 1.216 6 P CA 0.105 63.211 63.100 0.009 0.000 0.771 6 P CB 0.511 32.208 31.700 -0.006 0.000 0.864 7 H N 1.821 120.851 119.070 -0.068 0.000 2.502 7 H HA 0.446 5.002 4.556 -0.000 0.000 0.338 7 H C -0.112 174.967 175.328 -0.415 0.000 1.155 7 H CA -0.761 55.141 56.048 -0.243 0.000 1.237 7 H CB 1.575 31.140 29.762 -0.328 0.000 1.534 7 H HN 0.288 nan 8.280 nan 0.000 0.523 8 L N 2.585 123.591 121.223 -0.362 0.000 2.325 8 L HA 0.204 4.544 4.340 -0.000 0.000 0.281 8 L C 0.766 177.404 176.870 -0.386 0.000 1.004 8 L CA -0.556 54.035 54.840 -0.414 0.000 0.823 8 L CB 1.536 43.361 42.059 -0.391 0.000 1.236 8 L HN 0.634 nan 8.230 nan 0.000 0.415 9 H N 1.502 120.515 119.070 -0.095 0.000 2.622 9 H HA 0.202 4.758 4.556 -0.000 0.000 0.269 9 H C -0.424 174.920 175.328 0.027 0.000 0.977 9 H CA 0.067 56.112 56.048 -0.005 0.000 1.179 9 H CB 0.508 30.284 29.762 0.023 0.000 1.458 9 H HN 0.678 nan 8.280 nan 0.000 0.531 10 N N -1.909 116.803 118.700 0.021 0.000 2.732 10 N HA 0.220 4.959 4.740 -0.000 0.000 0.259 10 N C 1.193 176.695 175.510 -0.012 0.000 1.402 10 N CA -0.229 52.883 53.050 0.103 0.000 0.829 10 N CB 0.291 39.029 38.487 0.418 0.000 1.495 10 N HN -0.130 nan 8.380 nan 0.000 0.511 11 G N -0.024 108.842 108.800 0.109 0.000 2.491 11 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 11 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 11 G C 0.646 175.600 174.900 0.090 0.000 1.180 11 G CA 1.475 46.637 45.100 0.103 0.000 0.774 11 G HN 0.790 nan 8.290 nan 0.000 0.562 12 W N 0.709 122.039 121.300 0.049 0.000 2.350 12 W HA 0.031 4.691 4.660 -0.000 0.000 0.289 12 W C 2.075 178.606 176.519 0.020 0.000 1.215 12 W CA 0.852 58.216 57.345 0.031 0.000 1.236 12 W CB -1.160 28.306 29.460 0.010 0.000 1.130 12 W HN 0.320 nan 8.180 nan 0.000 0.541 13 Q N 0.491 119.622 119.800 -1.116 0.000 2.172 13 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 13 Q C 2.280 177.962 176.000 -0.529 0.000 0.964 13 Q CA 1.898 57.102 55.803 -1.000 0.000 0.855 13 Q CB -0.071 27.976 28.738 -1.151 0.000 0.918 13 Q HN 0.242 nan 8.270 nan 0.000 0.444 14 V N 1.106 120.818 119.914 -0.336 0.000 2.379 14 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 14 V C 1.486 177.424 176.094 -0.261 0.000 1.044 14 V CA 1.754 63.870 62.300 -0.307 0.000 1.036 14 V CB -0.472 31.243 31.823 -0.180 0.000 0.664 14 V HN 0.296 nan 8.190 nan 0.000 0.453 15 D N -0.191 120.174 120.400 -0.058 0.000 2.133 15 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 15 D C 2.164 178.403 176.300 -0.101 0.000 0.997 15 D CA 1.633 55.613 54.000 -0.033 0.000 0.840 15 D CB -0.220 40.627 40.800 0.079 0.000 0.947 15 D HN 0.521 nan 8.370 nan 0.000 0.452 16 Q N -0.022 119.708 119.800 -0.118 0.000 2.079 16 Q HA -0.097 4.242 4.340 -0.000 0.000 0.200 16 Q C 2.069 177.955 176.000 -0.190 0.000 0.974 16 Q CA 1.412 57.151 55.803 -0.108 0.000 0.840 16 Q CB -0.028 28.669 28.738 -0.069 0.000 0.898 16 Q HN 0.225 nan 8.270 nan 0.000 0.430 17 A N 0.644 123.261 122.820 -0.339 0.000 1.902 17 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 17 A C 1.948 179.350 177.584 -0.303 0.000 1.181 17 A CA 1.266 53.026 52.037 -0.462 0.000 0.623 17 A CB -0.624 17.814 19.000 -0.937 0.000 0.818 17 A HN 0.458 nan 8.150 nan 0.000 0.443 18 I N -0.995 119.386 120.570 -0.316 0.000 2.394 18 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 18 I C 2.039 178.075 176.117 -0.135 0.000 1.136 18 I CA 0.674 61.818 61.300 -0.260 0.000 1.425 18 I CB -0.095 37.621 38.000 -0.474 0.000 1.079 18 I HN 0.242 nan 8.210 nan 0.000 0.425 19 L N 0.300 121.451 121.223 -0.119 0.000 2.554 19 L HA 0.002 4.342 4.340 -0.000 0.000 0.226 19 L C 2.338 179.174 176.870 -0.056 0.000 1.137 19 L CA 1.370 56.171 54.840 -0.066 0.000 0.863 19 L CB -0.628 41.406 42.059 -0.041 0.000 0.985 19 L HN 0.235 nan 8.230 nan 0.000 0.451 20 S N -2.508 113.152 115.700 -0.066 0.000 2.556 20 S HA 0.172 4.642 4.470 -0.000 0.000 0.216 20 S C 0.499 175.082 174.600 -0.028 0.000 0.970 20 S CA -0.348 57.827 58.200 -0.040 0.000 0.912 20 S CB 0.043 63.218 63.200 -0.041 0.000 0.790 20 S HN 0.272 nan 8.310 nan 0.000 0.504 21 E N 1.228 121.403 120.200 -0.041 0.000 2.171 21 E HA 0.352 4.702 4.350 -0.000 0.000 0.271 21 E C -0.091 176.428 176.600 -0.135 0.000 0.916 21 E CA -0.122 56.250 56.400 -0.047 0.000 0.774 21 E CB 1.971 31.670 29.700 -0.002 0.000 1.128 21 E HN 0.453 nan 8.360 nan 0.000 0.403 22 E N 1.642 121.761 120.200 -0.136 0.000 2.453 22 E HA 0.018 4.368 4.350 -0.000 0.000 0.211 22 E C 0.155 176.607 176.600 -0.247 0.000 0.897 22 E CA 0.437 56.707 56.400 -0.217 0.000 1.063 22 E CB 0.535 30.176 29.700 -0.098 0.000 1.080 22 E HN 0.249 nan 8.360 nan 0.000 0.512 23 D N -0.086 120.284 120.400 -0.049 0.000 2.469 23 D HA 0.199 4.839 4.640 -0.000 0.000 0.213 23 D C -0.137 176.417 176.300 0.423 0.000 1.135 23 D CA 0.088 54.203 54.000 0.192 0.000 0.834 23 D CB 0.695 41.597 40.800 0.171 0.000 1.009 23 D HN 0.050 nan 8.370 nan 0.000 0.507 24 R N 0.076 120.745 120.500 0.282 0.000 2.837 24 R HA 0.532 4.872 4.340 -0.000 0.000 0.271 24 R C -0.601 175.988 176.300 0.481 0.000 0.993 24 R CA -0.881 55.447 56.100 0.380 0.000 0.931 24 R CB 2.532 32.913 30.300 0.135 0.000 1.206 24 R HN -0.240 nan 8.270 nan 0.000 0.474 25 V N 2.117 122.372 119.914 0.569 0.000 2.614 25 V HA 0.099 4.218 4.120 -0.000 0.000 0.291 25 V C 0.184 176.477 176.094 0.332 0.000 1.049 25 V CA -0.391 62.228 62.300 0.533 0.000 1.038 25 V CB 1.380 33.472 31.823 0.449 0.000 0.980 25 V HN 0.412 nan 8.190 nan 0.000 0.481 26 V N 5.982 126.104 119.914 0.348 0.000 2.348 26 V HA 0.226 4.346 4.120 -0.000 0.000 0.270 26 V C 0.068 176.352 176.094 0.317 0.000 1.037 26 V CA -0.374 62.101 62.300 0.292 0.000 0.872 26 V CB 1.295 33.259 31.823 0.234 0.000 1.002 26 V HN 0.621 nan 8.190 nan 0.000 0.464 27 V N 7.247 127.273 119.914 0.185 0.000 2.364 27 V HA 0.441 4.561 4.120 -0.000 0.000 0.272 27 V C 0.069 176.111 176.094 -0.087 0.000 1.036 27 V CA -0.225 62.101 62.300 0.042 0.000 0.880 27 V CB 1.198 33.048 31.823 0.045 0.000 0.991 27 V HN 0.641 nan 8.190 nan 0.000 0.460 28 I N 5.522 125.971 120.570 -0.201 0.000 2.378 28 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 28 I C 0.176 175.986 176.117 -0.510 0.000 0.992 28 I CA -0.667 60.391 61.300 -0.403 0.000 1.154 28 I CB 1.632 39.265 38.000 -0.611 0.000 1.315 28 I HN 0.442 nan 8.210 nan 0.000 0.448 29 R N 7.077 127.295 120.500 -0.470 0.000 2.204 29 R HA 0.366 4.706 4.340 -0.000 0.000 0.341 29 R C -1.578 174.475 176.300 -0.412 0.000 1.035 29 R CA -0.452 55.422 56.100 -0.376 0.000 0.887 29 R CB 0.301 30.429 30.300 -0.287 0.000 1.114 29 R HN 0.394 nan 8.270 nan 0.000 0.473 30 F N 3.270 123.094 119.950 -0.211 0.000 2.411 30 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 30 F C 1.342 176.998 175.800 -0.239 0.000 1.117 30 F CA 0.644 58.524 58.000 -0.201 0.000 1.139 30 F CB 1.798 40.703 39.000 -0.158 0.000 1.120 30 F HN 0.752 nan 8.300 nan 0.000 0.493 31 G N 2.462 111.165 108.800 -0.163 0.000 2.552 31 G HA2 0.215 4.174 3.960 -0.000 0.000 0.137 31 G HA3 0.215 4.174 3.960 -0.000 0.000 0.137 31 G C -1.641 172.797 174.900 -0.770 0.000 1.135 31 G CA -0.763 44.109 45.100 -0.380 0.000 1.047 31 G HN 0.507 nan 8.290 nan 0.000 0.501 32 H N -0.084 118.754 119.070 -0.387 0.000 2.894 32 H HA 0.363 4.919 4.556 -0.000 0.000 0.367 32 H C -0.208 174.807 175.328 -0.521 0.000 1.144 32 H CA -0.552 55.153 56.048 -0.572 0.000 1.180 32 H CB 2.463 31.441 29.762 -1.306 0.000 1.758 32 H HN 0.394 nan 8.280 nan 0.000 0.541 33 D N 1.429 121.743 120.400 -0.144 0.000 2.158 33 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 33 D C 1.965 178.269 176.300 0.008 0.000 0.995 33 D CA 1.455 55.451 54.000 -0.007 0.000 0.846 33 D CB 0.056 40.936 40.800 0.134 0.000 0.941 33 D HN 0.673 nan 8.370 nan 0.000 0.456 34 W N 1.031 122.409 121.300 0.130 0.000 2.678 34 W HA 0.071 4.730 4.660 -0.000 0.000 0.256 34 W C 0.056 176.623 176.519 0.079 0.000 1.280 34 W CA -0.370 57.023 57.345 0.080 0.000 1.345 34 W CB -0.936 28.552 29.460 0.047 0.000 1.118 34 W HN -0.096 nan 8.180 nan 0.000 0.629 35 D N 2.140 122.442 120.400 -0.163 0.000 2.351 35 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 35 D C -1.568 174.758 176.300 0.043 0.000 1.137 35 D CA -1.511 52.448 54.000 -0.068 0.000 0.879 35 D CB 1.945 42.506 40.800 -0.398 0.000 1.181 35 D HN -0.330 nan 8.370 nan 0.000 0.448 36 P HA -0.159 nan 4.420 nan 0.000 0.216 36 P C 1.073 178.407 177.300 0.056 0.000 1.153 36 P CA 1.336 64.491 63.100 0.092 0.000 0.858 36 P CB 0.101 31.864 31.700 0.105 0.000 0.789 37 T N -1.380 113.199 114.554 0.043 0.000 2.746 37 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 37 T C 1.867 176.557 174.700 -0.017 0.000 1.039 37 T CA 1.467 63.580 62.100 0.022 0.000 1.142 37 T CB -1.396 67.491 68.868 0.031 0.000 0.866 37 T HN 0.159 nan 8.240 nan 0.000 0.444 38 C N 1.262 120.536 119.300 -0.044 0.000 2.446 38 C HA 0.035 4.495 4.460 -0.000 0.000 0.277 38 C C 2.814 177.793 174.990 -0.019 0.000 1.275 38 C CA 0.437 59.414 59.018 -0.069 0.000 1.727 38 C CB -1.210 26.458 27.740 -0.120 0.000 2.010 38 C HN 0.545 nan 8.230 nan 0.000 0.486 39 M N 0.765 120.382 119.600 0.027 0.000 2.108 39 M HA -0.240 4.240 4.480 -0.000 0.000 0.257 39 M C 2.268 178.618 176.300 0.084 0.000 1.071 39 M CA 1.917 57.276 55.300 0.099 0.000 1.093 39 M CB -0.488 32.177 32.600 0.109 0.000 1.345 39 M HN 0.429 nan 8.290 nan 0.000 0.403 40 K N -0.565 119.854 120.400 0.032 0.000 2.062 40 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 40 K C 1.941 178.502 176.600 -0.066 0.000 1.051 40 K CA 1.277 57.564 56.287 -0.001 0.000 0.941 40 K CB -0.273 32.236 32.500 0.014 0.000 0.719 40 K HN 0.197 nan 8.250 nan 0.000 0.440 41 M N 1.963 121.514 119.600 -0.081 0.000 2.175 41 M HA -0.124 4.355 4.480 -0.000 0.000 0.264 41 M C 0.886 177.093 176.300 -0.155 0.000 1.063 41 M CA 1.775 56.997 55.300 -0.131 0.000 1.119 41 M CB -0.190 32.319 32.600 -0.153 0.000 1.377 41 M HN -0.021 nan 8.290 nan 0.000 0.415 42 D N 0.024 120.344 120.400 -0.133 0.000 2.144 42 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 42 D C 1.950 178.001 176.300 -0.415 0.000 0.984 42 D CA 1.100 55.010 54.000 -0.151 0.000 0.834 42 D CB -0.418 40.395 40.800 0.022 0.000 0.955 42 D HN 0.500 nan 8.370 nan 0.000 0.465 43 E N 0.797 120.652 120.200 -0.574 0.000 2.077 43 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 43 E C 2.116 178.481 176.600 -0.392 0.000 0.989 43 E CA 0.623 56.479 56.400 -0.907 0.000 0.800 43 E CB 0.065 29.492 29.700 -0.456 0.000 0.746 43 E HN 0.089 nan 8.360 nan 0.000 0.452 44 V N 1.458 121.233 119.914 -0.232 0.000 2.270 44 V HA -0.259 3.860 4.120 -0.000 0.000 0.245 44 V C 2.703 178.708 176.094 -0.148 0.000 1.043 44 V CA 1.502 63.713 62.300 -0.148 0.000 1.014 44 V CB -0.546 31.206 31.823 -0.118 0.000 0.645 44 V HN 0.252 nan 8.190 nan 0.000 0.447 45 L N -1.059 120.069 121.223 -0.158 0.000 2.083 45 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 45 L C 2.525 179.309 176.870 -0.143 0.000 1.083 45 L CA 2.124 56.876 54.840 -0.146 0.000 0.752 45 L CB -0.778 41.190 42.059 -0.153 0.000 0.899 45 L HN 0.470 nan 8.230 nan 0.000 0.433 46 Y N 1.149 121.299 120.300 -0.250 0.000 2.128 46 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 46 Y C 2.791 178.596 175.900 -0.159 0.000 1.154 46 Y CA 1.783 59.763 58.100 -0.200 0.000 1.149 46 Y CB -0.364 37.943 38.460 -0.255 0.000 0.976 46 Y HN 0.216 nan 8.280 nan 0.000 0.505 47 S N -0.099 115.416 115.700 -0.309 0.000 2.603 47 S HA -0.004 4.466 4.470 -0.000 0.000 0.220 47 S C 1.343 175.779 174.600 -0.273 0.000 0.967 47 S CA 0.576 58.567 58.200 -0.348 0.000 0.920 47 S CB -1.181 61.972 63.200 -0.077 0.000 0.773 47 S HN 0.692 nan 8.310 nan 0.000 0.529 48 I N -3.432 116.989 120.570 -0.250 0.000 4.327 48 I HA 0.588 4.758 4.170 -0.000 0.000 0.331 48 I C 2.002 177.979 176.117 -0.234 0.000 1.348 48 I CA 0.026 61.209 61.300 -0.195 0.000 1.152 48 I CB -0.180 37.742 38.000 -0.130 0.000 1.151 48 I HN 0.132 nan 8.210 nan 0.000 0.410 49 A N 1.799 124.452 122.820 -0.279 0.000 1.958 49 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 49 A C 2.250 179.670 177.584 -0.273 0.000 1.178 49 A CA 2.093 53.965 52.037 -0.275 0.000 0.642 49 A CB -0.505 18.332 19.000 -0.271 0.000 0.816 49 A HN 0.547 nan 8.150 nan 0.000 0.453 50 E N -0.542 119.501 120.200 -0.262 0.000 2.112 50 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 50 E C 2.005 178.481 176.600 -0.206 0.000 0.979 50 E CA 1.050 57.321 56.400 -0.216 0.000 0.814 50 E CB -0.215 29.373 29.700 -0.187 0.000 0.762 50 E HN 0.640 nan 8.360 nan 0.000 0.460 51 K N 0.580 120.863 120.400 -0.195 0.000 2.063 51 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 51 K C 1.997 178.450 176.600 -0.245 0.000 1.048 51 K CA 1.540 57.735 56.287 -0.153 0.000 0.928 51 K CB 0.036 32.473 32.500 -0.104 0.000 0.713 51 K HN 0.097 nan 8.250 nan 0.000 0.442 52 V N -0.997 118.660 119.914 -0.428 0.000 3.596 52 V HA 0.093 4.213 4.120 -0.000 0.000 0.289 52 V C 1.399 176.883 176.094 -1.016 0.000 1.336 52 V CA 0.459 62.157 62.300 -1.002 0.000 1.137 52 V CB -0.184 31.182 31.823 -0.761 0.000 0.966 52 V HN 0.241 nan 8.190 nan 0.000 0.428 53 K N 0.392 120.466 120.400 -0.544 0.000 2.362 53 K HA -0.078 4.242 4.320 -0.000 0.000 0.200 53 K C 1.480 177.887 176.600 -0.321 0.000 1.046 53 K CA 1.712 57.773 56.287 -0.376 0.000 0.952 53 K CB -0.382 31.972 32.500 -0.244 0.000 0.753 53 K HN 0.409 nan 8.250 nan 0.000 0.466 54 N N 0.297 118.798 118.700 -0.332 0.000 2.409 54 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 54 N C 0.577 176.005 175.510 -0.136 0.000 1.032 54 N CA 0.837 53.798 53.050 -0.149 0.000 0.898 54 N CB 0.121 38.602 38.487 -0.011 0.000 0.971 54 N HN 0.568 nan 8.380 nan 0.000 0.441 55 F N -2.831 116.932 119.950 -0.310 0.000 2.838 55 F HA 0.733 5.260 4.527 -0.000 0.000 0.329 55 F C -0.063 175.587 175.800 -0.250 0.000 1.116 55 F CA -0.933 56.731 58.000 -0.559 0.000 1.155 55 F CB 0.163 38.383 39.000 -1.301 0.000 1.106 55 F HN -0.119 nan 8.300 nan 0.000 0.538 56 A N 0.503 123.114 122.820 -0.348 0.000 2.605 56 A HA 0.722 5.042 4.320 -0.000 0.000 0.294 56 A C -2.014 175.453 177.584 -0.195 0.000 1.062 56 A CA -0.572 51.365 52.037 -0.166 0.000 0.682 56 A CB 1.583 20.479 19.000 -0.173 0.000 1.278 56 A HN 0.440 nan 8.150 nan 0.000 0.410 57 V N 2.334 122.182 119.914 -0.109 0.000 2.789 57 V HA 0.778 4.897 4.120 -0.000 0.000 0.311 57 V C -1.440 174.500 176.094 -0.257 0.000 1.073 57 V CA -0.705 61.467 62.300 -0.214 0.000 0.921 57 V CB 1.683 33.399 31.823 -0.178 0.000 1.009 57 V HN 0.761 nan 8.190 nan 0.000 0.426 58 I N 6.854 127.165 120.570 -0.431 0.000 2.406 58 I HA 0.530 4.700 4.170 -0.000 0.000 0.290 58 I C -1.273 174.476 176.117 -0.613 0.000 0.999 58 I CA -0.424 60.649 61.300 -0.379 0.000 1.124 58 I CB 1.686 39.526 38.000 -0.267 0.000 1.289 58 I HN 0.554 nan 8.210 nan 0.000 0.441 59 Y N 5.505 125.662 120.300 -0.238 0.000 2.524 59 Y HA 0.669 5.219 4.550 -0.000 0.000 0.344 59 Y C -0.341 175.324 175.900 -0.391 0.000 1.012 59 Y CA -0.922 56.997 58.100 -0.300 0.000 1.068 59 Y CB 1.793 40.070 38.460 -0.305 0.000 1.249 59 Y HN 0.267 nan 8.280 nan 0.000 0.468 60 L N 2.646 123.690 121.223 -0.297 0.000 2.334 60 L HA 0.774 5.114 4.340 -0.000 0.000 0.276 60 L C -1.082 175.579 176.870 -0.349 0.000 1.014 60 L CA -1.157 53.437 54.840 -0.409 0.000 0.815 60 L CB 1.665 43.360 42.059 -0.605 0.000 1.268 60 L HN 0.298 nan 8.230 nan 0.000 0.428 61 V N 1.319 121.037 119.914 -0.327 0.000 2.482 61 V HA 0.194 4.313 4.120 -0.000 0.000 0.295 61 V C -0.573 175.465 176.094 -0.094 0.000 1.026 61 V CA -0.627 61.547 62.300 -0.209 0.000 0.856 61 V CB 1.944 33.584 31.823 -0.304 0.000 1.001 61 V HN 0.701 nan 8.190 nan 0.000 0.424 62 D N 4.882 125.277 120.400 -0.009 0.000 2.336 62 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 62 D C 1.077 177.394 176.300 0.029 0.000 1.213 62 D CA -0.287 53.708 54.000 -0.010 0.000 0.870 62 D CB 1.393 42.283 40.800 0.150 0.000 1.076 62 D HN 0.670 nan 8.370 nan 0.000 0.483 63 I N 0.991 121.489 120.570 -0.121 0.000 3.646 63 I HA 0.015 4.185 4.170 -0.000 0.000 0.301 63 I C 0.992 177.212 176.117 0.171 0.000 1.276 63 I CA -0.161 61.160 61.300 0.036 0.000 1.254 63 I CB 0.090 38.080 38.000 -0.016 0.000 1.020 63 I HN 0.070 nan 8.210 nan 0.000 0.473 64 T N 0.523 115.266 114.554 0.315 0.000 2.901 64 T HA -0.071 4.279 4.350 -0.000 0.000 0.252 64 T C 1.686 176.517 174.700 0.219 0.000 1.035 64 T CA 1.257 63.553 62.100 0.327 0.000 1.142 64 T CB 0.016 69.133 68.868 0.416 0.000 0.869 64 T HN 0.490 nan 8.240 nan 0.000 0.442 65 E N 0.898 121.230 120.200 0.220 0.000 2.051 65 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 65 E C -0.019 176.677 176.600 0.161 0.000 0.991 65 E CA 0.877 57.387 56.400 0.184 0.000 0.799 65 E CB 0.245 30.069 29.700 0.208 0.000 0.748 65 E HN 0.183 nan 8.360 nan 0.000 0.449 66 V N 2.967 122.979 119.914 0.162 0.000 2.235 66 V HA 0.193 4.313 4.120 -0.000 0.000 0.266 66 V C -2.083 174.103 176.094 0.153 0.000 1.055 66 V CA -0.885 61.511 62.300 0.161 0.000 0.844 66 V CB 1.070 33.015 31.823 0.202 0.000 1.097 66 V HN 0.213 nan 8.190 nan 0.000 0.453 67 P HA 0.104 nan 4.420 nan 0.000 0.253 67 P C 0.407 177.684 177.300 -0.039 0.000 1.260 67 P CA 0.198 63.331 63.100 0.056 0.000 0.800 67 P CB 0.463 32.199 31.700 0.060 0.000 1.162 68 D N -0.244 120.078 120.400 -0.129 0.000 2.218 68 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 68 D C 0.861 176.787 176.300 -0.623 0.000 0.976 68 D CA 1.256 54.998 54.000 -0.430 0.000 0.853 68 D CB -0.684 39.702 40.800 -0.690 0.000 0.939 68 D HN 0.308 nan 8.370 nan 0.000 0.481 69 F N -0.159 119.698 119.950 -0.156 0.000 2.678 69 F HA 0.237 4.764 4.527 -0.000 0.000 0.305 69 F C 1.598 177.175 175.800 -0.372 0.000 1.090 69 F CA -0.427 57.387 58.000 -0.309 0.000 1.272 69 F CB -0.030 38.794 39.000 -0.294 0.000 1.060 69 F HN -0.217 nan 8.300 nan 0.000 0.576 70 N N 1.213 119.815 118.700 -0.164 0.000 2.069 70 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 70 N C 1.893 177.225 175.510 -0.295 0.000 1.031 70 N CA 1.289 54.193 53.050 -0.243 0.000 0.852 70 N CB -0.282 38.134 38.487 -0.118 0.000 1.018 70 N HN 0.258 nan 8.380 nan 0.000 0.423 71 K N 0.357 120.671 120.400 -0.144 0.000 2.103 71 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 71 K C 2.064 178.592 176.600 -0.119 0.000 1.052 71 K CA 0.626 56.879 56.287 -0.056 0.000 0.945 71 K CB -0.037 32.456 32.500 -0.011 0.000 0.722 71 K HN 0.113 nan 8.250 nan 0.000 0.443 72 M N -0.492 118.969 119.600 -0.230 0.000 2.132 72 M HA -0.178 4.301 4.480 -0.000 0.000 0.263 72 M C 0.695 176.796 176.300 -0.331 0.000 1.065 72 M CA 1.759 56.852 55.300 -0.344 0.000 1.122 72 M CB 0.131 32.392 32.600 -0.565 0.000 1.365 72 M HN 0.186 nan 8.290 nan 0.000 0.411 73 Y N -0.077 120.130 120.300 -0.155 0.000 2.507 73 Y HA 0.234 4.784 4.550 -0.000 0.000 0.254 73 Y C -0.110 175.643 175.900 -0.246 0.000 1.171 73 Y CA -0.584 57.394 58.100 -0.204 0.000 1.238 73 Y CB 0.426 38.705 38.460 -0.302 0.000 1.148 73 Y HN 0.272 nan 8.280 nan 0.000 0.525 74 E N 0.990 121.063 120.200 -0.211 0.000 2.271 74 E HA -0.221 4.129 4.350 -0.000 0.000 0.223 74 E C -0.893 175.331 176.600 -0.626 0.000 1.223 74 E CA 0.116 56.264 56.400 -0.421 0.000 0.704 74 E CB -1.678 28.035 29.700 0.021 0.000 1.194 74 E HN 0.492 nan 8.360 nan 0.000 0.375 75 L N 1.117 121.893 121.223 -0.746 0.000 2.387 75 L HA 0.166 4.506 4.340 -0.000 0.000 0.267 75 L C 0.588 177.198 176.870 -0.434 0.000 1.197 75 L CA 0.188 54.756 54.840 -0.454 0.000 1.070 75 L CB -0.386 41.449 42.059 -0.374 0.000 1.349 75 L HN 0.256 nan 8.230 nan 0.000 0.422 76 Y N -1.591 118.729 120.300 0.033 0.000 2.500 76 Y HA 0.183 4.733 4.550 -0.000 0.000 0.246 76 Y C 0.703 176.642 175.900 0.065 0.000 1.146 76 Y CA -0.994 57.138 58.100 0.054 0.000 1.230 76 Y CB 0.839 39.328 38.460 0.048 0.000 1.214 76 Y HN 0.441 nan 8.280 nan 0.000 0.526 77 D N 1.266 121.756 120.400 0.150 0.000 2.283 77 D HA 0.096 4.736 4.640 -0.000 0.000 0.248 77 D C -1.545 174.813 176.300 0.097 0.000 1.072 77 D CA -1.336 52.736 54.000 0.121 0.000 0.929 77 D CB 1.279 42.137 40.800 0.096 0.000 1.182 77 D HN -0.022 nan 8.370 nan 0.000 0.433 78 P HA -0.096 nan 4.420 nan 0.000 0.216 78 P C 0.447 177.747 177.300 -0.000 0.000 1.153 78 P CA 0.866 64.007 63.100 0.068 0.000 0.858 78 P CB 0.347 32.089 31.700 0.069 0.000 0.789 79 C N -0.991 118.307 119.300 -0.003 0.000 2.481 79 C HA 0.591 5.051 4.460 -0.000 0.000 0.324 79 C C -1.008 173.950 174.990 -0.053 0.000 1.170 79 C CA -0.119 58.868 59.018 -0.052 0.000 1.361 79 C CB 0.489 28.188 27.740 -0.069 0.000 1.977 79 C HN 0.094 nan 8.230 nan 0.000 0.459 80 T N 5.073 119.591 114.554 -0.059 0.000 2.937 80 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 80 T C -0.824 173.806 174.700 -0.117 0.000 0.991 80 T CA -0.374 61.688 62.100 -0.063 0.000 0.990 80 T CB 1.466 70.334 68.868 0.001 0.000 0.991 80 T HN 0.549 nan 8.240 nan 0.000 0.440 81 V N 4.993 124.754 119.914 -0.254 0.000 2.398 81 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 81 V C -0.172 175.589 176.094 -0.556 0.000 1.026 81 V CA -0.540 61.512 62.300 -0.412 0.000 0.868 81 V CB 1.307 32.837 31.823 -0.487 0.000 0.982 81 V HN 0.850 nan 8.190 nan 0.000 0.443 82 M N 4.593 123.841 119.600 -0.587 0.000 2.591 82 M HA 0.651 5.131 4.480 -0.000 0.000 0.306 82 M C -1.459 174.333 176.300 -0.846 0.000 1.190 82 M CA -0.277 54.637 55.300 -0.644 0.000 0.889 82 M CB 2.696 35.058 32.600 -0.396 0.000 1.728 82 M HN 0.451 nan 8.290 nan 0.000 0.458 83 F N 1.161 120.868 119.950 -0.406 0.000 2.508 83 F HA 0.703 5.230 4.527 -0.000 0.000 0.325 83 F C -0.922 174.547 175.800 -0.552 0.000 1.090 83 F CA -0.562 57.267 58.000 -0.284 0.000 0.945 83 F CB 1.435 40.356 39.000 -0.131 0.000 1.156 83 F HN 0.306 nan 8.300 nan 0.000 0.463 84 F N 2.328 122.456 119.950 0.296 0.000 2.578 84 F HA 0.556 5.083 4.527 -0.000 0.000 0.311 84 F C -1.121 174.865 175.800 0.309 0.000 1.094 84 F CA -1.142 57.002 58.000 0.240 0.000 0.923 84 F CB 2.154 41.226 39.000 0.121 0.000 1.230 84 F HN 0.294 nan 8.300 nan 0.000 0.450 85 F N 2.655 122.769 119.950 0.274 0.000 2.573 85 F HA 0.526 5.053 4.527 -0.000 0.000 0.316 85 F C 0.192 176.082 175.800 0.150 0.000 1.148 85 F CA -0.924 57.188 58.000 0.187 0.000 0.940 85 F CB 1.317 40.392 39.000 0.124 0.000 1.214 85 F HN 0.568 nan 8.300 nan 0.000 0.448 86 R N 5.005 125.290 120.500 -0.358 0.000 3.322 86 R HA -0.353 3.987 4.340 -0.000 0.000 0.253 86 R C 0.595 176.899 176.300 0.006 0.000 0.987 86 R CA 1.087 57.062 56.100 -0.209 0.000 0.666 86 R CB -1.729 28.450 30.300 -0.202 0.000 1.072 86 R HN 0.946 nan 8.270 nan 0.000 0.447 87 N N -0.852 117.881 118.700 0.056 0.000 2.828 87 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 87 N C -0.905 174.732 175.510 0.212 0.000 1.044 87 N CA 1.410 54.521 53.050 0.102 0.000 0.851 87 N CB -0.061 38.455 38.487 0.049 0.000 1.136 87 N HN 0.410 nan 8.380 nan 0.000 0.572 88 K N 0.810 121.374 120.400 0.272 0.000 2.206 88 K HA 0.129 4.448 4.320 -0.000 0.000 0.264 88 K C -0.477 176.358 176.600 0.391 0.000 0.967 88 K CA -0.621 55.845 56.287 0.298 0.000 0.844 88 K CB 1.091 33.716 32.500 0.208 0.000 1.099 88 K HN 0.158 nan 8.250 nan 0.000 0.441 89 H N 4.093 123.316 119.070 0.255 0.000 3.082 89 H HA 0.038 4.594 4.556 -0.000 0.000 0.275 89 H C -0.422 174.870 175.328 -0.060 0.000 1.032 89 H CA -0.201 55.838 56.048 -0.015 0.000 1.477 89 H CB 0.067 29.845 29.762 0.028 0.000 1.520 89 H HN 0.307 nan 8.280 nan 0.000 0.521 90 I N 7.394 127.835 120.570 -0.215 0.000 2.312 90 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 90 I C 0.615 176.512 176.117 -0.366 0.000 1.031 90 I CA -0.167 61.004 61.300 -0.215 0.000 1.293 90 I CB 0.124 38.099 38.000 -0.042 0.000 1.403 90 I HN 0.633 nan 8.210 nan 0.000 0.484 91 M N 6.829 126.205 119.600 -0.373 0.000 2.288 91 M HA 0.486 4.965 4.480 -0.000 0.000 0.334 91 M C -0.303 175.929 176.300 -0.113 0.000 1.150 91 M CA -0.318 54.817 55.300 -0.276 0.000 1.118 91 M CB 2.252 34.715 32.600 -0.228 0.000 1.501 91 M HN 0.466 nan 8.290 nan 0.000 0.462 92 I N 1.385 121.936 120.570 -0.033 0.000 2.534 92 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 92 I C -1.177 174.970 176.117 0.050 0.000 1.077 92 I CA -0.569 60.733 61.300 0.003 0.000 1.051 92 I CB 1.786 39.795 38.000 0.014 0.000 1.234 92 I HN 0.554 nan 8.210 nan 0.000 0.425 93 D N 7.522 127.945 120.400 0.038 0.000 2.359 93 D HA 0.204 4.844 4.640 -0.000 0.000 0.250 93 D C 0.419 176.785 176.300 0.110 0.000 1.264 93 D CA 0.208 54.244 54.000 0.061 0.000 0.911 93 D CB 0.853 41.671 40.800 0.029 0.000 1.056 93 D HN 0.550 nan 8.370 nan 0.000 0.499 94 L N 2.448 123.776 121.223 0.175 0.000 2.640 94 L HA 0.268 4.608 4.340 -0.000 0.000 0.230 94 L C 1.848 178.869 176.870 0.252 0.000 1.123 94 L CA 0.189 55.215 54.840 0.310 0.000 0.900 94 L CB 0.265 42.591 42.059 0.446 0.000 1.146 94 L HN 0.654 nan 8.230 nan 0.000 0.484 95 G N 0.235 109.114 108.800 0.132 0.000 2.179 95 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 95 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 95 G C 0.943 175.875 174.900 0.053 0.000 0.977 95 G CA 0.756 45.899 45.100 0.071 0.000 0.641 95 G HN 0.375 nan 8.290 nan 0.000 0.533 96 T N -2.491 112.108 114.554 0.074 0.000 3.081 96 T HA 0.446 4.796 4.350 -0.000 0.000 0.250 96 T C 2.440 177.163 174.700 0.038 0.000 1.100 96 T CA 1.633 63.749 62.100 0.027 0.000 1.038 96 T CB 0.435 69.309 68.868 0.010 0.000 0.962 96 T HN 2.163 nan 8.240 nan 0.000 0.516 97 G N 1.483 110.314 108.800 0.053 0.000 2.253 97 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 97 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 97 G C 0.029 174.967 174.900 0.064 0.000 0.998 97 G CA -0.001 45.128 45.100 0.049 0.000 0.621 97 G HN 0.724 nan 8.290 nan 0.000 0.524 98 N N 1.006 119.757 118.700 0.086 0.000 2.511 98 N HA 0.403 5.143 4.740 -0.000 0.000 0.249 98 N C 0.530 176.108 175.510 0.113 0.000 0.971 98 N CA -0.600 52.510 53.050 0.100 0.000 0.938 98 N CB 0.582 39.138 38.487 0.115 0.000 1.131 98 N HN 0.119 nan 8.380 nan 0.000 0.505 99 N N 2.220 120.973 118.700 0.088 0.000 2.322 99 N HA 0.082 4.822 4.740 -0.000 0.000 0.194 99 N C 0.354 175.901 175.510 0.062 0.000 1.126 99 N CA 0.039 53.132 53.050 0.072 0.000 0.845 99 N CB 0.273 38.782 38.487 0.037 0.000 0.976 99 N HN 0.520 nan 8.380 nan 0.000 0.475 100 N N 1.053 119.813 118.700 0.101 0.000 2.415 100 N HA -0.005 4.735 4.740 -0.000 0.000 0.176 100 N C 0.144 175.723 175.510 0.114 0.000 1.042 100 N CA 0.679 53.827 53.050 0.162 0.000 0.902 100 N CB 0.728 39.332 38.487 0.194 0.000 0.986 100 N HN 0.426 nan 8.380 nan 0.000 0.447 101 K N -0.224 120.216 120.400 0.067 0.000 2.625 101 K HA 0.334 4.654 4.320 -0.000 0.000 0.284 101 K C -1.546 175.043 176.600 -0.018 0.000 0.984 101 K CA -0.600 55.675 56.287 -0.021 0.000 0.865 101 K CB 0.998 33.462 32.500 -0.060 0.000 1.468 101 K HN -0.212 nan 8.250 nan 0.000 0.407 102 I N 2.125 122.578 120.570 -0.194 0.000 2.297 102 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 102 I C 0.484 176.381 176.117 -0.367 0.000 1.033 102 I CA -0.471 60.540 61.300 -0.482 0.000 1.253 102 I CB 0.599 38.165 38.000 -0.723 0.000 1.396 102 I HN 0.763 nan 8.210 nan 0.000 0.476 103 N N 5.614 124.260 118.700 -0.091 0.000 2.338 103 N HA 0.191 4.931 4.740 -0.000 0.000 0.251 103 N C -0.767 174.877 175.510 0.223 0.000 1.199 103 N CA -0.786 52.304 53.050 0.068 0.000 0.879 103 N CB 0.480 39.047 38.487 0.134 0.000 1.159 103 N HN 0.630 nan 8.380 nan 0.000 0.514 104 W N -0.888 120.373 121.300 -0.065 0.000 3.031 104 W HA 0.785 5.444 4.660 -0.000 0.000 0.337 104 W C -1.360 175.115 176.519 -0.073 0.000 1.187 104 W CA -1.562 55.749 57.345 -0.057 0.000 1.166 104 W CB 0.904 30.331 29.460 -0.056 0.000 1.437 104 W HN -0.093 nan 8.180 nan 0.000 0.551 105 A N 4.769 127.596 122.820 0.012 0.000 2.376 105 A HA 0.507 4.827 4.320 -0.000 0.000 0.298 105 A C -0.140 177.431 177.584 -0.021 0.000 1.271 105 A CA -0.624 51.361 52.037 -0.088 0.000 0.926 105 A CB -0.531 18.464 19.000 -0.007 0.000 1.141 105 A HN 0.835 nan 8.150 nan 0.000 0.539 106 M N 1.667 121.136 119.600 -0.217 0.000 2.157 106 M HA 0.493 4.973 4.480 -0.000 0.000 0.354 106 M C -0.414 175.873 176.300 -0.021 0.000 1.170 106 M CA 0.167 55.447 55.300 -0.032 0.000 1.060 106 M CB 1.061 33.579 32.600 -0.137 0.000 1.615 106 M HN 0.545 nan 8.290 nan 0.000 0.460 107 E N 1.172 121.401 120.200 0.048 0.000 2.499 107 E HA 0.106 4.456 4.350 -0.000 0.000 0.199 107 E C -0.746 175.875 176.600 0.035 0.000 1.016 107 E CA -0.115 56.300 56.400 0.024 0.000 0.933 107 E CB 0.479 30.201 29.700 0.037 0.000 1.050 107 E HN 0.701 nan 8.360 nan 0.000 0.462 108 D N 1.158 121.593 120.400 0.059 0.000 2.347 108 D HA 0.067 4.707 4.640 -0.000 0.000 0.235 108 D C 0.586 176.907 176.300 0.035 0.000 1.149 108 D CA 0.049 54.085 54.000 0.060 0.000 0.850 108 D CB 1.007 41.868 40.800 0.101 0.000 1.061 108 D HN -0.074 nan 8.370 nan 0.000 0.487 109 K N 2.288 122.696 120.400 0.013 0.000 2.025 109 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 109 K C 1.723 178.324 176.600 0.001 0.000 1.049 109 K CA 1.075 57.357 56.287 -0.009 0.000 0.933 109 K CB 0.123 32.609 32.500 -0.023 0.000 0.714 109 K HN 0.225 nan 8.250 nan 0.000 0.438 110 Q N 1.316 121.123 119.800 0.012 0.000 2.124 110 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 110 Q C 1.575 177.595 176.000 0.033 0.000 0.977 110 Q CA 1.610 57.423 55.803 0.017 0.000 0.850 110 Q CB 0.003 28.750 28.738 0.015 0.000 0.901 110 Q HN 0.271 nan 8.270 nan 0.000 0.429 111 E N -1.047 119.185 120.200 0.053 0.000 2.085 111 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 111 E C 1.653 178.302 176.600 0.082 0.000 0.994 111 E CA 1.425 57.879 56.400 0.090 0.000 0.801 111 E CB -0.070 29.723 29.700 0.155 0.000 0.743 111 E HN 0.313 nan 8.360 nan 0.000 0.453 112 M N -0.132 119.497 119.600 0.049 0.000 2.200 112 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 112 M C 1.902 178.222 176.300 0.033 0.000 1.066 112 M CA 1.071 56.388 55.300 0.028 0.000 1.127 112 M CB 0.041 32.634 32.600 -0.011 0.000 1.379 112 M HN -0.042 nan 8.290 nan 0.000 0.420 113 V N 0.620 120.554 119.914 0.032 0.000 2.295 113 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 113 V C 1.870 178.005 176.094 0.069 0.000 1.049 113 V CA 2.110 64.448 62.300 0.063 0.000 1.024 113 V CB -0.953 30.903 31.823 0.055 0.000 0.648 113 V HN 0.396 nan 8.190 nan 0.000 0.447 114 D N -0.194 120.225 120.400 0.031 0.000 2.144 114 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 114 D C 2.055 178.336 176.300 -0.032 0.000 0.978 114 D CA 1.143 55.141 54.000 -0.003 0.000 0.833 114 D CB -0.161 40.640 40.800 0.001 0.000 0.961 114 D HN 0.397 nan 8.370 nan 0.000 0.470 115 I N 0.692 121.250 120.570 -0.021 0.000 2.179 115 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 115 I C 2.315 178.298 176.117 -0.223 0.000 1.088 115 I CA 0.842 62.088 61.300 -0.091 0.000 1.357 115 I CB -0.067 37.910 38.000 -0.038 0.000 1.051 115 I HN -0.062 nan 8.210 nan 0.000 0.409 116 I N 0.194 120.679 120.570 -0.143 0.000 2.252 116 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 116 I C 2.568 178.690 176.117 0.008 0.000 1.102 116 I CA 1.342 62.570 61.300 -0.119 0.000 1.385 116 I CB -0.413 37.646 38.000 0.099 0.000 1.064 116 I HN 0.280 nan 8.210 nan 0.000 0.414 117 E N 0.679 120.873 120.200 -0.011 0.000 2.110 117 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 117 E C 2.046 178.527 176.600 -0.198 0.000 0.988 117 E CA 1.797 58.022 56.400 -0.292 0.000 0.804 117 E CB 0.093 29.570 29.700 -0.371 0.000 0.745 117 E HN 0.419 nan 8.360 nan 0.000 0.458 118 T N 0.438 114.893 114.554 -0.164 0.000 2.708 118 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 118 T C 1.949 176.529 174.700 -0.200 0.000 1.037 118 T CA 1.274 63.275 62.100 -0.164 0.000 1.146 118 T CB -0.253 68.534 68.868 -0.135 0.000 0.865 118 T HN 0.023 nan 8.240 nan 0.000 0.435 119 V N 0.679 120.444 119.914 -0.249 0.000 2.332 119 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 119 V C 2.053 177.998 176.094 -0.248 0.000 1.055 119 V CA 1.791 63.917 62.300 -0.291 0.000 1.038 119 V CB -0.713 30.810 31.823 -0.501 0.000 0.651 119 V HN 0.518 nan 8.190 nan 0.000 0.450 120 Y N 1.277 121.394 120.300 -0.304 0.000 2.114 120 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 120 Y C 2.707 178.350 175.900 -0.428 0.000 1.143 120 Y CA 1.899 59.789 58.100 -0.351 0.000 1.135 120 Y CB -0.287 38.051 38.460 -0.202 0.000 0.980 120 Y HN 0.095 nan 8.280 nan 0.000 0.499 121 R N -0.486 119.779 120.500 -0.392 0.000 2.092 121 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 121 R C 2.583 178.653 176.300 -0.383 0.000 1.119 121 R CA 1.134 56.987 56.100 -0.411 0.000 0.970 121 R CB -0.867 29.295 30.300 -0.231 0.000 0.864 121 R HN 0.526 nan 8.270 nan 0.000 0.440 122 G N 0.577 109.186 108.800 -0.318 0.000 2.402 122 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 122 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 122 G C 1.528 176.247 174.900 -0.302 0.000 1.162 122 G CA 0.689 45.634 45.100 -0.259 0.000 0.777 122 G HN 0.396 nan 8.290 nan 0.000 0.539 123 A N 0.383 122.946 122.820 -0.428 0.000 1.969 123 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 123 A C 2.311 179.568 177.584 -0.544 0.000 1.169 123 A CA 1.661 53.413 52.037 -0.474 0.000 0.635 123 A CB -0.352 18.256 19.000 -0.653 0.000 0.810 123 A HN 0.336 nan 8.150 nan 0.000 0.445 124 R N -0.411 119.633 120.500 -0.760 0.000 2.189 124 R HA 0.035 4.374 4.340 -0.000 0.000 0.218 124 R C 1.214 177.372 176.300 -0.236 0.000 1.074 124 R CA 0.873 56.685 56.100 -0.480 0.000 0.991 124 R CB -0.033 29.883 30.300 -0.641 0.000 0.883 124 R HN 0.336 nan 8.270 nan 0.000 0.457 125 K N -0.908 119.350 120.400 -0.237 0.000 2.417 125 K HA 0.109 4.428 4.320 -0.000 0.000 0.196 125 K C 0.531 177.073 176.600 -0.097 0.000 1.023 125 K CA 0.637 56.839 56.287 -0.143 0.000 1.122 125 K CB 1.028 33.442 32.500 -0.143 0.000 0.850 125 K HN 0.404 nan 8.250 nan 0.000 0.521 126 G N 2.161 110.907 108.800 -0.090 0.000 2.176 126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 126 G C -0.038 174.836 174.900 -0.043 0.000 0.979 126 G CA -0.265 44.813 45.100 -0.037 0.000 0.641 126 G HN 0.237 nan 8.290 nan 0.000 0.530 127 R N 0.595 121.048 120.500 -0.080 0.000 2.489 127 R HA 0.379 4.719 4.340 -0.000 0.000 0.287 127 R C 1.476 177.733 176.300 -0.070 0.000 1.053 127 R CA 0.480 56.535 56.100 -0.075 0.000 1.036 127 R CB 0.789 31.031 30.300 -0.097 0.000 0.966 127 R HN 0.329 nan 8.270 nan 0.000 0.432 128 G N 2.101 110.870 108.800 -0.052 0.000 2.939 128 G HA2 0.077 4.037 3.960 -0.000 0.000 0.210 128 G HA3 0.077 4.037 3.960 -0.000 0.000 0.210 128 G C -0.065 174.780 174.900 -0.091 0.000 1.160 128 G CA 0.081 45.146 45.100 -0.057 0.000 0.770 128 G HN 0.361 nan 8.290 nan 0.000 0.543 129 L N 0.313 121.488 121.223 -0.081 0.000 2.401 129 L HA 0.839 5.179 4.340 -0.000 0.000 0.266 129 L C -1.253 175.567 176.870 -0.082 0.000 0.991 129 L CA -1.105 53.687 54.840 -0.080 0.000 0.818 129 L CB 2.513 44.539 42.059 -0.055 0.000 1.321 129 L HN -0.147 nan 8.230 nan 0.000 0.413 130 V N 4.206 124.071 119.914 -0.081 0.000 3.087 130 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 130 V C -1.096 174.967 176.094 -0.053 0.000 1.187 130 V CA -0.627 61.623 62.300 -0.083 0.000 0.999 130 V CB 2.874 34.623 31.823 -0.123 0.000 1.049 130 V HN 0.529 nan 8.190 nan 0.000 0.431 131 V N 3.679 123.567 119.914 -0.044 0.000 2.439 131 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 131 V C 0.444 176.532 176.094 -0.011 0.000 1.039 131 V CA -0.403 61.886 62.300 -0.017 0.000 0.913 131 V CB 1.862 33.673 31.823 -0.020 0.000 0.983 131 V HN 1.037 nan 8.190 nan 0.000 0.460 132 S N 4.996 120.717 115.700 0.035 0.000 2.549 132 S HA 0.202 4.672 4.470 -0.000 0.000 0.283 132 S C -1.569 173.040 174.600 0.016 0.000 1.320 132 S CA -0.732 57.507 58.200 0.065 0.000 1.058 132 S CB 0.846 64.177 63.200 0.218 0.000 0.882 132 S HN 0.599 nan 8.310 nan 0.000 0.498 133 P HA -0.043 nan 4.420 nan 0.000 0.218 133 P C 0.214 177.468 177.300 -0.077 0.000 1.148 133 P CA 1.205 64.284 63.100 -0.035 0.000 0.822 133 P CB 0.184 31.869 31.700 -0.025 0.000 0.784 134 K N 0.384 120.704 120.400 -0.133 0.000 2.164 134 K HA 0.153 4.473 4.320 -0.000 0.000 0.258 134 K C -0.688 175.637 176.600 -0.457 0.000 0.951 134 K CA -0.740 55.358 56.287 -0.316 0.000 0.844 134 K CB 0.823 33.057 32.500 -0.443 0.000 1.099 134 K HN -0.234 nan 8.250 nan 0.000 0.435 135 D N 3.095 123.286 120.400 -0.348 0.000 2.339 135 D HA 0.011 4.651 4.640 -0.000 0.000 0.256 135 D C -0.266 175.821 176.300 -0.356 0.000 1.214 135 D CA 0.196 54.046 54.000 -0.250 0.000 0.877 135 D CB 0.395 41.116 40.800 -0.131 0.000 1.111 135 D HN 0.469 nan 8.370 nan 0.000 0.478 136 Y N 2.502 122.803 120.300 0.001 0.000 2.495 136 Y HA 0.099 4.649 4.550 -0.000 0.000 0.293 136 Y C 1.198 177.001 175.900 -0.161 0.000 1.186 136 Y CA 0.217 58.270 58.100 -0.077 0.000 1.266 136 Y CB -0.125 38.287 38.460 -0.080 0.000 1.101 136 Y HN 0.543 nan 8.280 nan 0.000 0.517 137 S N 0.000 115.686 115.700 -0.023 0.000 2.498 137 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 137 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 137 S CB 0.000 63.163 63.200 -0.063 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517