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 1agr_1_H DATA FIRST_RESID 60 DATA SEQUENCE AESLENLINH ECGLAAFKAF LKSEYSEENI DFWISCEEYK KIKSPSKLSP DATA SEQUENCE KAKKIYNEFI SVQATKEVNL DSCTREETSR NMLEPTITCF DEAQKKIFNL DATA SEQUENCE MEKDSYRRFL KSRFYL 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 60 A HA 0.000 nan 4.320 nan 0.000 0.244 60 A C 0.000 177.598 177.584 0.024 0.000 1.274 60 A CA 0.000 51.969 52.037 -0.112 0.000 0.836 60 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 61 E N -0.336 119.918 120.200 0.091 0.000 2.526 61 E HA 0.521 4.870 4.350 -0.001 0.000 0.208 61 E C 0.184 176.838 176.600 0.089 0.000 0.997 61 E CA 0.643 57.091 56.400 0.080 0.000 0.961 61 E CB 0.662 30.395 29.700 0.056 0.000 1.030 61 E HN 0.589 nan 8.360 nan 0.000 0.483 62 S N -0.186 115.567 115.700 0.088 0.000 2.579 62 S HA 0.123 4.592 4.470 -0.001 0.000 0.290 62 S C -0.150 174.243 174.600 -0.346 0.000 1.123 62 S CA -0.820 57.347 58.200 -0.054 0.000 0.894 62 S CB 1.221 64.403 63.200 -0.029 0.000 1.095 62 S HN 0.181 nan 8.310 nan 0.000 0.450 63 L N 4.582 125.339 121.223 -0.776 0.000 2.141 63 L HA 0.150 4.489 4.340 -0.001 0.000 0.209 63 L C 2.062 178.656 176.870 -0.460 0.000 1.094 63 L CA 2.145 56.302 54.840 -1.137 0.000 0.763 63 L CB -0.728 40.515 42.059 -1.359 0.000 0.908 63 L HN 0.897 nan 8.230 nan 0.000 0.437 64 E N -0.320 119.795 120.200 -0.142 0.000 2.033 64 E HA -0.271 4.078 4.350 -0.001 0.000 0.199 64 E C 1.851 178.392 176.600 -0.099 0.000 1.011 64 E CA 1.692 58.041 56.400 -0.085 0.000 0.815 64 E CB -0.363 29.304 29.700 -0.055 0.000 0.755 64 E HN 0.549 nan 8.360 nan 0.000 0.451 65 N N 0.998 119.652 118.700 -0.077 0.000 2.036 65 N HA -0.194 4.545 4.740 -0.001 0.000 0.195 65 N C 1.849 177.350 175.510 -0.014 0.000 1.037 65 N CA 0.838 53.880 53.050 -0.014 0.000 0.855 65 N CB -0.645 37.855 38.487 0.021 0.000 1.033 65 N HN 0.051 nan 8.380 nan 0.000 0.423 66 L N 1.344 122.501 121.223 -0.111 0.000 1.971 66 L HA -0.117 4.223 4.340 -0.001 0.000 0.215 66 L C 2.014 178.794 176.870 -0.151 0.000 1.072 66 L CA 1.518 56.280 54.840 -0.130 0.000 0.758 66 L CB -0.531 41.344 42.059 -0.308 0.000 0.889 66 L HN 0.349 nan 8.230 nan 0.000 0.433 67 I N -3.770 116.619 120.570 -0.301 0.000 2.676 67 I HA -0.093 4.076 4.170 -0.001 0.000 0.259 67 I C 1.666 177.778 176.117 -0.008 0.000 1.194 67 I CA 1.095 62.239 61.300 -0.259 0.000 1.473 67 I CB -0.650 36.966 38.000 -0.639 0.000 1.096 67 I HN 0.258 nan 8.210 nan 0.000 0.443 68 N N 0.388 119.111 118.700 0.037 0.000 2.446 68 N HA -0.086 4.653 4.740 -0.001 0.000 0.179 68 N C 0.494 176.089 175.510 0.143 0.000 1.054 68 N CA 0.624 53.753 53.050 0.132 0.000 0.905 68 N CB -0.338 38.207 38.487 0.096 0.000 0.973 68 N HN 0.435 nan 8.380 nan 0.000 0.448 69 H N 2.244 121.337 119.070 0.037 0.000 2.652 69 H HA 0.060 4.615 4.556 -0.001 0.000 0.298 69 H C 1.083 176.450 175.328 0.065 0.000 1.076 69 H CA -0.119 55.959 56.048 0.051 0.000 1.360 69 H CB 0.694 30.488 29.762 0.053 0.000 1.421 69 H HN 0.264 nan 8.280 nan 0.000 0.464 70 E N 2.573 123.045 120.200 0.454 0.000 2.147 70 E HA -0.236 4.114 4.350 -0.001 0.000 0.199 70 E C 1.423 178.148 176.600 0.209 0.000 1.005 70 E CA 1.688 58.258 56.400 0.283 0.000 0.810 70 E CB -0.437 29.393 29.700 0.216 0.000 0.736 70 E HN 0.509 nan 8.360 nan 0.000 0.460 71 C N 1.226 120.619 119.300 0.155 0.000 2.473 71 C HA 0.003 4.463 4.460 -0.001 0.000 0.279 71 C C 2.918 177.874 174.990 -0.057 0.000 1.250 71 C CA 0.886 59.849 59.018 -0.092 0.000 1.713 71 C CB -1.526 25.965 27.740 -0.415 0.000 2.066 71 C HN 0.722 nan 8.230 nan 0.000 0.474 72 G N 0.796 109.511 108.800 -0.141 0.000 2.545 72 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 72 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 72 G C 1.522 176.453 174.900 0.053 0.000 1.218 72 G CA 1.272 46.380 45.100 0.014 0.000 0.787 72 G HN 0.459 nan 8.290 nan 0.000 0.571 73 L N 1.497 122.751 121.223 0.052 0.000 2.137 73 L HA -0.099 4.241 4.340 -0.001 0.000 0.213 73 L C 3.022 179.971 176.870 0.131 0.000 1.085 73 L CA 2.346 57.234 54.840 0.081 0.000 0.760 73 L CB -0.627 41.506 42.059 0.123 0.000 0.893 73 L HN 0.288 nan 8.230 nan 0.000 0.434 74 A N -0.715 122.181 122.820 0.127 0.000 1.855 74 A HA -0.062 4.257 4.320 -0.001 0.000 0.215 74 A C 2.466 180.159 177.584 0.182 0.000 1.191 74 A CA 1.864 53.983 52.037 0.138 0.000 0.613 74 A CB -1.221 17.850 19.000 0.119 0.000 0.829 74 A HN 0.578 nan 8.150 nan 0.000 0.442 75 A N -1.295 121.663 122.820 0.230 0.000 1.877 75 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 75 A C 2.058 179.875 177.584 0.388 0.000 1.186 75 A CA 1.685 53.961 52.037 0.397 0.000 0.620 75 A CB -0.768 18.546 19.000 0.524 0.000 0.822 75 A HN 0.582 nan 8.150 nan 0.000 0.443 76 F N 0.748 120.629 119.950 -0.116 0.000 2.095 76 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 76 F C 2.215 177.947 175.800 -0.113 0.000 1.104 76 F CA 2.183 59.921 58.000 -0.438 0.000 1.232 76 F CB -0.286 38.369 39.000 -0.575 0.000 0.987 76 F HN 0.249 nan 8.300 nan 0.000 0.475 77 K N 0.006 120.413 120.400 0.012 0.000 2.147 77 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 77 K C 2.135 178.685 176.600 -0.084 0.000 1.049 77 K CA 1.118 57.370 56.287 -0.059 0.000 0.936 77 K CB -0.318 32.211 32.500 0.048 0.000 0.722 77 K HN 0.296 nan 8.250 nan 0.000 0.446 78 A N 0.608 123.445 122.820 0.028 0.000 1.898 78 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 78 A C 1.966 179.376 177.584 -0.291 0.000 1.181 78 A CA 1.237 53.330 52.037 0.093 0.000 0.620 78 A CB -0.761 18.499 19.000 0.434 0.000 0.819 78 A HN 0.512 nan 8.150 nan 0.000 0.442 79 F N 0.995 120.448 119.950 -0.828 0.000 2.075 79 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 79 F C 1.904 177.279 175.800 -0.708 0.000 1.113 79 F CA 1.753 58.984 58.000 -1.280 0.000 1.218 79 F CB -0.375 38.259 39.000 -0.611 0.000 0.984 79 F HN 0.121 nan 8.300 nan 0.000 0.472 80 L N 0.332 121.170 121.223 -0.643 0.000 2.189 80 L HA -0.262 4.077 4.340 -0.001 0.000 0.214 80 L C 2.471 179.059 176.870 -0.470 0.000 1.097 80 L CA 1.771 56.237 54.840 -0.624 0.000 0.764 80 L CB -0.935 40.810 42.059 -0.523 0.000 0.900 80 L HN 0.248 nan 8.230 nan 0.000 0.436 81 K N 0.339 120.499 120.400 -0.400 0.000 2.097 81 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 81 K C 2.406 178.720 176.600 -0.475 0.000 1.050 81 K CA 1.455 57.537 56.287 -0.342 0.000 0.938 81 K CB 0.092 32.466 32.500 -0.209 0.000 0.718 81 K HN 0.342 nan 8.250 nan 0.000 0.442 82 S N 0.314 115.751 115.700 -0.439 0.000 2.387 82 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 82 S C 1.399 175.833 174.600 -0.277 0.000 1.026 82 S CA 0.785 58.782 58.200 -0.339 0.000 0.972 82 S CB -0.102 63.001 63.200 -0.162 0.000 0.814 82 S HN 0.318 nan 8.310 nan 0.000 0.477 83 E N 0.181 120.132 120.200 -0.415 0.000 2.494 83 E HA 0.074 4.424 4.350 -0.001 0.000 0.193 83 E C -0.731 175.903 176.600 0.055 0.000 1.074 83 E CA -0.198 56.070 56.400 -0.220 0.000 0.867 83 E CB -0.290 29.117 29.700 -0.488 0.000 0.924 83 E HN 0.650 nan 8.360 nan 0.000 0.502 84 Y N 0.091 120.261 120.300 -0.218 0.000 3.721 84 Y HA -0.265 4.284 4.550 -0.001 0.000 0.218 84 Y C 0.842 176.659 175.900 -0.140 0.000 1.188 84 Y CA 0.939 58.951 58.100 -0.146 0.000 1.607 84 Y CB -2.777 35.621 38.460 -0.103 0.000 1.496 84 Y HN 0.091 nan 8.280 nan 0.000 0.626 85 S N -1.671 113.978 115.700 -0.085 0.000 2.843 85 S HA 0.161 4.631 4.470 -0.001 0.000 0.249 85 S C 1.235 175.764 174.600 -0.118 0.000 1.047 85 S CA -0.044 58.102 58.200 -0.091 0.000 1.042 85 S CB 0.322 63.450 63.200 -0.119 0.000 0.936 85 S HN 0.457 nan 8.310 nan 0.000 0.531 86 E N 2.764 122.894 120.200 -0.117 0.000 2.204 86 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 86 E C 1.540 178.132 176.600 -0.013 0.000 0.990 86 E CA 1.399 57.740 56.400 -0.098 0.000 0.821 86 E CB -0.541 29.106 29.700 -0.088 0.000 0.750 86 E HN 0.805 nan 8.360 nan 0.000 0.477 87 E N 1.665 121.884 120.200 0.032 0.000 2.396 87 E HA -0.197 4.153 4.350 -0.001 0.000 0.200 87 E C 1.124 177.689 176.600 -0.059 0.000 1.023 87 E CA 0.778 57.237 56.400 0.099 0.000 0.857 87 E CB -0.465 29.341 29.700 0.176 0.000 0.775 87 E HN 0.264 nan 8.360 nan 0.000 0.525 88 N N 0.623 119.293 118.700 -0.049 0.000 2.135 88 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 88 N C 1.918 177.485 175.510 0.095 0.000 1.027 88 N CA 1.019 54.052 53.050 -0.028 0.000 0.849 88 N CB -0.261 38.210 38.487 -0.027 0.000 1.002 88 N HN 0.209 nan 8.380 nan 0.000 0.425 89 I N 1.946 122.565 120.570 0.083 0.000 2.406 89 I HA -0.143 4.027 4.170 -0.001 0.000 0.249 89 I C 1.183 177.410 176.117 0.183 0.000 1.122 89 I CA 1.151 62.558 61.300 0.179 0.000 1.431 89 I CB -0.268 37.828 38.000 0.159 0.000 1.087 89 I HN -0.066 nan 8.210 nan 0.000 0.424 90 D N -0.026 120.420 120.400 0.078 0.000 2.123 90 D HA -0.269 4.370 4.640 -0.001 0.000 0.196 90 D C 1.992 178.165 176.300 -0.212 0.000 0.992 90 D CA 1.589 55.636 54.000 0.078 0.000 0.833 90 D CB -0.452 40.510 40.800 0.270 0.000 0.954 90 D HN 0.446 nan 8.370 nan 0.000 0.455 91 F N -0.583 118.818 119.950 -0.916 0.000 2.206 91 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 91 F C 2.204 177.799 175.800 -0.343 0.000 1.090 91 F CA 0.883 58.165 58.000 -1.197 0.000 1.323 91 F CB -0.526 37.688 39.000 -1.311 0.000 1.028 91 F HN 0.027 nan 8.300 nan 0.000 0.492 92 W N 1.245 122.423 121.300 -0.203 0.000 2.381 92 W HA -0.139 4.521 4.660 -0.000 0.000 0.301 92 W C 2.026 178.428 176.519 -0.195 0.000 1.205 92 W CA 2.348 59.581 57.345 -0.186 0.000 1.285 92 W CB -0.373 29.144 29.460 0.096 0.000 1.133 92 W HN 0.096 nan 8.180 nan 0.000 0.521 93 I N 0.048 120.718 120.570 0.166 0.000 2.113 93 I HA -0.364 3.806 4.170 -0.001 0.000 0.238 93 I C 2.728 178.731 176.117 -0.190 0.000 1.070 93 I CA 1.948 63.248 61.300 0.001 0.000 1.332 93 I CB -0.970 37.154 38.000 0.206 0.000 1.044 93 I HN -0.052 nan 8.210 nan 0.000 0.402 94 S N -0.692 114.931 115.700 -0.129 0.000 2.493 94 S HA -0.211 4.259 4.470 -0.001 0.000 0.243 94 S C 1.985 176.416 174.600 -0.282 0.000 0.991 94 S CA 1.227 59.362 58.200 -0.109 0.000 0.957 94 S CB -0.416 62.840 63.200 0.094 0.000 0.756 94 S HN 0.519 nan 8.310 nan 0.000 0.521 95 C N 0.995 119.985 119.300 -0.516 0.000 2.504 95 C HA 0.216 4.675 4.460 -0.001 0.000 0.279 95 C C 2.556 177.298 174.990 -0.412 0.000 1.358 95 C CA -0.019 58.666 59.018 -0.556 0.000 1.747 95 C CB -0.718 26.534 27.740 -0.814 0.000 2.037 95 C HN 0.574 nan 8.230 nan 0.000 0.503 96 E N 1.167 121.035 120.200 -0.555 0.000 2.072 96 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 96 E C 1.897 178.377 176.600 -0.200 0.000 0.985 96 E CA 1.040 57.175 56.400 -0.442 0.000 0.801 96 E CB -0.465 28.882 29.700 -0.588 0.000 0.750 96 E HN 0.681 nan 8.360 nan 0.000 0.452 97 E N 0.355 120.467 120.200 -0.146 0.000 2.021 97 E HA -0.237 4.113 4.350 -0.001 0.000 0.200 97 E C 2.064 178.672 176.600 0.014 0.000 1.015 97 E CA 1.374 57.745 56.400 -0.049 0.000 0.824 97 E CB -0.484 29.207 29.700 -0.015 0.000 0.762 97 E HN 0.233 nan 8.360 nan 0.000 0.454 98 Y N 1.922 122.170 120.300 -0.087 0.000 2.173 98 Y HA -0.308 4.242 4.550 -0.001 0.000 0.282 98 Y C 1.939 177.817 175.900 -0.035 0.000 1.192 98 Y CA 1.910 59.994 58.100 -0.026 0.000 1.176 98 Y CB 0.002 38.481 38.460 0.032 0.000 0.969 98 Y HN -0.089 nan 8.280 nan 0.000 0.519 99 K N -0.044 120.406 120.400 0.084 0.000 2.360 99 K HA -0.144 4.176 4.320 -0.001 0.000 0.201 99 K C 1.277 177.826 176.600 -0.085 0.000 1.046 99 K CA 1.456 57.738 56.287 -0.009 0.000 0.945 99 K CB -0.095 32.382 32.500 -0.040 0.000 0.750 99 K HN 0.387 nan 8.250 nan 0.000 0.464 100 K N 0.458 120.804 120.400 -0.091 0.000 2.397 100 K HA 0.190 4.510 4.320 -0.001 0.000 0.202 100 K C 0.042 176.580 176.600 -0.103 0.000 1.022 100 K CA -0.089 56.147 56.287 -0.086 0.000 1.141 100 K CB 0.402 32.863 32.500 -0.066 0.000 0.857 100 K HN 0.055 nan 8.250 nan 0.000 0.514 101 I N 1.649 122.123 120.570 -0.160 0.000 2.529 101 I HA -0.040 4.130 4.170 -0.001 0.000 0.284 101 I C 1.193 177.226 176.117 -0.140 0.000 1.082 101 I CA 0.342 61.543 61.300 -0.165 0.000 1.406 101 I CB 0.894 38.739 38.000 -0.259 0.000 1.405 101 I HN 0.059 nan 8.210 nan 0.000 0.548 102 K N 2.466 122.807 120.400 -0.099 0.000 2.424 102 K HA 0.130 4.449 4.320 -0.001 0.000 0.198 102 K C 0.665 177.224 176.600 -0.068 0.000 1.190 102 K CA 0.102 56.343 56.287 -0.078 0.000 0.935 102 K CB 0.693 33.159 32.500 -0.057 0.000 1.087 102 K HN 0.582 nan 8.250 nan 0.000 0.524 103 S N 1.351 117.013 115.700 -0.063 0.000 2.646 103 S HA 0.206 4.676 4.470 -0.001 0.000 0.276 103 S C -1.839 172.727 174.600 -0.056 0.000 1.222 103 S CA -1.950 56.220 58.200 -0.049 0.000 1.014 103 S CB 0.973 64.151 63.200 -0.036 0.000 0.991 103 S HN -0.100 nan 8.310 nan 0.000 0.533 104 P HA -0.062 nan 4.420 nan 0.000 0.215 104 P C 1.118 178.402 177.300 -0.027 0.000 1.157 104 P CA 1.146 64.224 63.100 -0.038 0.000 0.859 104 P CB -0.384 31.300 31.700 -0.026 0.000 0.786 105 S N -0.955 114.733 115.700 -0.019 0.000 2.653 105 S HA -0.034 4.436 4.470 -0.001 0.000 0.233 105 S C 1.748 176.342 174.600 -0.009 0.000 0.970 105 S CA 0.574 58.769 58.200 -0.009 0.000 0.947 105 S CB -0.690 62.506 63.200 -0.007 0.000 0.771 105 S HN 0.255 nan 8.310 nan 0.000 0.538 106 K N -0.223 120.162 120.400 -0.025 0.000 2.424 106 K HA 0.340 4.660 4.320 -0.001 0.000 0.198 106 K C 1.620 178.192 176.600 -0.047 0.000 1.190 106 K CA -0.004 56.264 56.287 -0.030 0.000 0.935 106 K CB -0.008 32.466 32.500 -0.044 0.000 1.087 106 K HN 0.291 nan 8.250 nan 0.000 0.524 107 L N 0.819 121.987 121.223 -0.091 0.000 2.102 107 L HA 0.071 4.410 4.340 -0.001 0.000 0.202 107 L C 2.153 179.046 176.870 0.039 0.000 1.076 107 L CA 1.419 56.148 54.840 -0.186 0.000 0.761 107 L CB -0.355 41.537 42.059 -0.278 0.000 0.921 107 L HN 0.047 nan 8.230 nan 0.000 0.444 108 S N -0.695 115.040 115.700 0.059 0.000 2.419 108 S HA -0.060 4.409 4.470 -0.001 0.000 0.233 108 S C -0.676 174.006 174.600 0.136 0.000 1.016 108 S CA 1.198 59.468 58.200 0.117 0.000 0.974 108 S CB -0.774 62.461 63.200 0.058 0.000 0.786 108 S HN 0.273 nan 8.310 nan 0.000 0.492 109 P HA -0.051 nan 4.420 nan 0.000 0.213 109 P C 1.249 178.638 177.300 0.148 0.000 1.170 109 P CA 1.151 64.308 63.100 0.096 0.000 0.893 109 P CB 0.025 31.762 31.700 0.062 0.000 0.784 110 K N -0.779 119.743 120.400 0.203 0.000 2.362 110 K HA -0.041 4.279 4.320 -0.001 0.000 0.200 110 K C 1.836 178.663 176.600 0.379 0.000 1.046 110 K CA 0.879 57.335 56.287 0.283 0.000 0.952 110 K CB -0.387 32.333 32.500 0.368 0.000 0.753 110 K HN 0.017 nan 8.250 nan 0.000 0.466 111 A N 1.985 125.094 122.820 0.483 0.000 1.824 111 A HA -0.183 4.136 4.320 -0.001 0.000 0.215 111 A C 1.800 179.580 177.584 0.327 0.000 1.209 111 A CA 1.449 53.763 52.037 0.461 0.000 0.614 111 A CB -0.361 18.863 19.000 0.374 0.000 0.852 111 A HN 0.167 nan 8.150 nan 0.000 0.447 112 K N -0.109 120.415 120.400 0.207 0.000 2.211 112 K HA -0.167 4.153 4.320 -0.001 0.000 0.204 112 K C 2.099 178.791 176.600 0.153 0.000 1.047 112 K CA 1.392 57.768 56.287 0.149 0.000 0.935 112 K CB -0.155 32.395 32.500 0.082 0.000 0.728 112 K HN 0.535 nan 8.250 nan 0.000 0.452 113 K N 1.722 122.198 120.400 0.127 0.000 1.968 113 K HA -0.125 4.194 4.320 -0.001 0.000 0.215 113 K C 2.080 178.708 176.600 0.046 0.000 1.040 113 K CA 1.182 57.509 56.287 0.066 0.000 0.959 113 K CB -0.254 32.277 32.500 0.052 0.000 0.740 113 K HN -0.050 nan 8.250 nan 0.000 0.443 114 I N 0.624 121.205 120.570 0.017 0.000 2.121 114 I HA -0.394 3.775 4.170 -0.001 0.000 0.243 114 I C 2.519 178.629 176.117 -0.010 0.000 1.047 114 I CA 2.018 63.281 61.300 -0.061 0.000 1.308 114 I CB -0.516 37.286 38.000 -0.330 0.000 1.015 114 I HN 0.412 nan 8.210 nan 0.000 0.410 115 Y N 2.137 122.419 120.300 -0.030 0.000 2.081 115 Y HA -0.342 4.207 4.550 -0.001 0.000 0.280 115 Y C 2.366 178.296 175.900 0.051 0.000 1.163 115 Y CA 2.234 60.393 58.100 0.099 0.000 1.135 115 Y CB -0.487 38.108 38.460 0.225 0.000 0.970 115 Y HN 0.193 nan 8.280 nan 0.000 0.498 116 N N 0.239 119.105 118.700 0.278 0.000 2.272 116 N HA -0.183 4.557 4.740 -0.001 0.000 0.185 116 N C 1.753 177.240 175.510 -0.039 0.000 1.014 116 N CA 1.620 54.753 53.050 0.139 0.000 0.870 116 N CB -0.218 38.340 38.487 0.117 0.000 0.975 116 N HN 0.658 nan 8.380 nan 0.000 0.433 117 E N -1.640 118.477 120.200 -0.138 0.000 2.206 117 E HA 0.055 4.404 4.350 -0.001 0.000 0.195 117 E C 0.371 176.784 176.600 -0.312 0.000 0.935 117 E CA 0.389 56.596 56.400 -0.321 0.000 0.875 117 E CB 0.173 29.520 29.700 -0.588 0.000 0.841 117 E HN 0.206 nan 8.360 nan 0.000 0.477 118 F N -0.214 119.700 119.950 -0.059 0.000 2.724 118 F HA 0.300 4.827 4.527 -0.001 0.000 0.306 118 F C 1.718 177.409 175.800 -0.182 0.000 1.100 118 F CA -0.035 57.926 58.000 -0.065 0.000 1.255 118 F CB 0.719 39.794 39.000 0.125 0.000 1.072 118 F HN 0.025 nan 8.300 nan 0.000 0.589 119 I N -2.381 118.122 120.570 -0.111 0.000 4.338 119 I HA 0.071 4.241 4.170 -0.001 0.000 0.315 119 I C 0.987 176.799 176.117 -0.508 0.000 1.262 119 I CA 0.370 61.482 61.300 -0.315 0.000 1.298 119 I CB -0.318 37.485 38.000 -0.329 0.000 1.257 119 I HN -0.121 nan 8.210 nan 0.000 0.444 120 S N 1.576 116.927 115.700 -0.582 0.000 2.552 120 S HA 0.062 4.531 4.470 -0.001 0.000 0.289 120 S C 1.452 175.956 174.600 -0.160 0.000 1.304 120 S CA -0.148 57.831 58.200 -0.369 0.000 1.063 120 S CB 1.327 64.451 63.200 -0.127 0.000 0.848 120 S HN 0.083 nan 8.310 nan 0.000 0.499 121 V N 4.692 124.555 119.914 -0.086 0.000 2.546 121 V HA -0.185 3.935 4.120 -0.001 0.000 0.254 121 V C 2.134 178.211 176.094 -0.028 0.000 1.076 121 V CA 2.136 64.411 62.300 -0.041 0.000 1.087 121 V CB -0.606 31.213 31.823 -0.007 0.000 0.674 121 V HN 0.891 nan 8.190 nan 0.000 0.470 122 Q N -0.690 119.099 119.800 -0.019 0.000 2.280 122 Q HA 0.347 4.686 4.340 -0.001 0.000 0.201 122 Q C 0.842 176.827 176.000 -0.025 0.000 0.890 122 Q CA 0.142 55.938 55.803 -0.011 0.000 0.947 122 Q CB 0.335 29.078 28.738 0.008 0.000 1.081 122 Q HN 0.590 nan 8.270 nan 0.000 0.502 123 A N 0.906 123.696 122.820 -0.049 0.000 2.496 123 A HA 0.026 4.345 4.320 -0.001 0.000 0.278 123 A C 1.136 178.693 177.584 -0.045 0.000 1.137 123 A CA 0.096 52.096 52.037 -0.062 0.000 0.805 123 A CB 0.012 18.961 19.000 -0.084 0.000 1.077 123 A HN 0.238 nan 8.150 nan 0.000 0.513 124 T N 1.944 116.470 114.554 -0.047 0.000 2.792 124 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 124 T C 1.110 175.800 174.700 -0.016 0.000 1.059 124 T CA 2.223 64.303 62.100 -0.033 0.000 1.136 124 T CB -0.190 68.654 68.868 -0.040 0.000 0.846 124 T HN 0.742 nan 8.240 nan 0.000 0.489 125 K N 0.978 121.368 120.400 -0.016 0.000 2.758 125 K HA 0.208 4.527 4.320 -0.001 0.000 0.208 125 K C -0.141 176.542 176.600 0.138 0.000 1.091 125 K CA -0.212 56.120 56.287 0.075 0.000 1.059 125 K CB 0.738 33.310 32.500 0.120 0.000 0.801 125 K HN 0.377 nan 8.250 nan 0.000 0.470 126 E N 2.279 122.503 120.200 0.040 0.000 2.652 126 E HA -0.057 4.292 4.350 -0.001 0.000 0.255 126 E C 0.107 176.693 176.600 -0.024 0.000 0.952 126 E CA -0.320 56.080 56.400 -0.001 0.000 0.947 126 E CB 0.531 30.206 29.700 -0.041 0.000 0.912 126 E HN 0.109 nan 8.360 nan 0.000 0.489 127 V N 2.689 122.545 119.914 -0.096 0.000 2.953 127 V HA 0.238 4.357 4.120 -0.001 0.000 0.304 127 V C 0.277 176.263 176.094 -0.180 0.000 1.073 127 V CA -0.990 61.183 62.300 -0.211 0.000 1.064 127 V CB 1.522 33.031 31.823 -0.524 0.000 1.047 127 V HN 0.689 nan 8.190 nan 0.000 0.478 128 N N 2.830 121.435 118.700 -0.158 0.000 2.439 128 N HA 0.446 5.186 4.740 -0.001 0.000 0.243 128 N C -1.112 174.335 175.510 -0.105 0.000 1.088 128 N CA -0.033 52.954 53.050 -0.105 0.000 0.940 128 N CB -0.263 38.177 38.487 -0.079 0.000 1.180 128 N HN 0.790 nan 8.380 nan 0.000 0.505 129 L N 2.119 123.290 121.223 -0.087 0.000 2.422 129 L HA 0.334 4.673 4.340 -0.001 0.000 0.264 129 L C -0.478 176.373 176.870 -0.032 0.000 0.984 129 L CA -1.243 53.559 54.840 -0.063 0.000 0.819 129 L CB 2.188 44.202 42.059 -0.075 0.000 1.330 129 L HN 0.422 nan 8.230 nan 0.000 0.410 130 D N 0.990 121.383 120.400 -0.013 0.000 2.425 130 D HA -0.036 4.604 4.640 -0.001 0.000 0.247 130 D C 1.003 177.307 176.300 0.007 0.000 1.147 130 D CA -0.043 53.956 54.000 -0.002 0.000 0.879 130 D CB 1.679 42.482 40.800 0.005 0.000 1.179 130 D HN 0.463 nan 8.370 nan 0.000 0.456 131 S N 1.653 117.357 115.700 0.007 0.000 2.429 131 S HA -0.350 4.120 4.470 -0.001 0.000 0.251 131 S C 2.077 176.694 174.600 0.028 0.000 1.104 131 S CA 2.285 60.495 58.200 0.017 0.000 1.130 131 S CB -0.586 62.623 63.200 0.015 0.000 1.000 131 S HN 0.799 nan 8.310 nan 0.000 0.449 132 C N -0.300 119.016 119.300 0.025 0.000 2.429 132 C HA 0.006 4.466 4.460 -0.001 0.000 0.277 132 C C 2.676 177.690 174.990 0.040 0.000 1.262 132 C CA 1.297 60.334 59.018 0.030 0.000 1.733 132 C CB -1.935 25.820 27.740 0.026 0.000 2.010 132 C HN 0.572 nan 8.230 nan 0.000 0.483 133 T N 0.589 115.168 114.554 0.041 0.000 2.777 133 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 133 T C 2.125 176.870 174.700 0.075 0.000 1.040 133 T CA 1.730 63.864 62.100 0.057 0.000 1.141 133 T CB -0.470 68.429 68.868 0.053 0.000 0.868 133 T HN 0.682 nan 8.240 nan 0.000 0.444 134 R N 1.077 121.613 120.500 0.060 0.000 2.120 134 R HA -0.089 4.251 4.340 -0.001 0.000 0.234 134 R C 2.032 178.405 176.300 0.123 0.000 1.123 134 R CA 1.469 57.614 56.100 0.075 0.000 0.975 134 R CB -0.028 30.289 30.300 0.028 0.000 0.866 134 R HN 0.491 nan 8.270 nan 0.000 0.446 135 E N -0.240 120.015 120.200 0.091 0.000 2.170 135 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 135 E C 1.731 178.379 176.600 0.080 0.000 0.981 135 E CA 0.720 57.174 56.400 0.090 0.000 0.830 135 E CB 0.084 29.820 29.700 0.061 0.000 0.775 135 E HN 0.433 nan 8.360 nan 0.000 0.470 136 E N 0.771 121.013 120.200 0.070 0.000 2.031 136 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 136 E C 1.817 178.451 176.600 0.056 0.000 0.994 136 E CA 1.704 58.135 56.400 0.051 0.000 0.800 136 E CB 0.068 29.797 29.700 0.048 0.000 0.752 136 E HN 0.052 nan 8.360 nan 0.000 0.447 137 T N 0.296 114.911 114.554 0.103 0.000 2.699 137 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 137 T C 2.017 176.814 174.700 0.161 0.000 1.036 137 T CA 1.477 63.659 62.100 0.137 0.000 1.147 137 T CB -0.282 68.765 68.868 0.298 0.000 0.862 137 T HN 0.123 nan 8.240 nan 0.000 0.446 138 S N 0.631 116.462 115.700 0.218 0.000 2.382 138 S HA -0.060 4.410 4.470 -0.001 0.000 0.228 138 S C 2.125 176.723 174.600 -0.004 0.000 1.027 138 S CA 0.933 59.208 58.200 0.126 0.000 0.991 138 S CB -0.162 63.131 63.200 0.155 0.000 0.823 138 S HN 0.455 nan 8.310 nan 0.000 0.469 139 R N 1.279 121.786 120.500 0.012 0.000 2.073 139 R HA 0.084 4.424 4.340 -0.001 0.000 0.229 139 R C 1.356 177.628 176.300 -0.046 0.000 1.120 139 R CA 1.139 57.230 56.100 -0.016 0.000 0.967 139 R CB -0.274 30.025 30.300 -0.001 0.000 0.862 139 R HN 0.287 nan 8.270 nan 0.000 0.436 140 N N 0.021 118.683 118.700 -0.064 0.000 2.609 140 N HA -0.077 4.663 4.740 -0.001 0.000 0.190 140 N C 1.097 176.515 175.510 -0.153 0.000 1.157 140 N CA 0.854 53.835 53.050 -0.115 0.000 0.918 140 N CB 0.131 38.516 38.487 -0.170 0.000 0.978 140 N HN 0.181 nan 8.380 nan 0.000 0.448 141 M N -0.522 118.998 119.600 -0.133 0.000 2.516 141 M HA 0.189 4.669 4.480 -0.001 0.000 0.259 141 M C 1.557 177.801 176.300 -0.094 0.000 1.146 141 M CA 0.248 55.466 55.300 -0.136 0.000 1.122 141 M CB -0.339 32.145 32.600 -0.192 0.000 1.341 141 M HN 0.081 nan 8.290 nan 0.000 0.478 142 L N -0.007 121.168 121.223 -0.079 0.000 2.189 142 L HA -0.167 4.173 4.340 -0.001 0.000 0.214 142 L C 0.391 177.238 176.870 -0.040 0.000 1.097 142 L CA 1.179 55.985 54.840 -0.055 0.000 0.764 142 L CB -0.269 41.764 42.059 -0.043 0.000 0.900 142 L HN 0.227 nan 8.230 nan 0.000 0.436 143 E N -1.619 118.557 120.200 -0.039 0.000 3.124 143 E HA 0.225 4.574 4.350 -0.001 0.000 0.331 143 E C -2.439 174.149 176.600 -0.020 0.000 1.139 143 E CA -1.430 54.956 56.400 -0.023 0.000 0.949 143 E CB 0.500 30.186 29.700 -0.022 0.000 1.423 143 E HN -0.137 nan 8.360 nan 0.000 0.388 144 P HA -0.042 nan 4.420 nan 0.000 0.266 144 P C -0.310 177.023 177.300 0.054 0.000 1.180 144 P CA 0.536 63.657 63.100 0.034 0.000 0.765 144 P CB 0.702 32.485 31.700 0.138 0.000 0.806 145 T N -1.336 113.266 114.554 0.081 0.000 2.618 145 T HA 0.446 4.796 4.350 -0.001 0.000 0.286 145 T C 0.821 175.611 174.700 0.151 0.000 1.027 145 T CA -0.763 61.370 62.100 0.055 0.000 1.063 145 T CB 0.501 69.375 68.868 0.009 0.000 1.440 145 T HN 0.309 nan 8.240 nan 0.000 0.505 146 I N -0.699 119.911 120.570 0.065 0.000 3.749 146 I HA 0.290 4.459 4.170 -0.001 0.000 0.314 146 I C 1.194 177.379 176.117 0.113 0.000 1.267 146 I CA 0.228 61.592 61.300 0.106 0.000 1.169 146 I CB -0.634 37.364 38.000 -0.004 0.000 1.009 146 I HN 0.756 nan 8.210 nan 0.000 0.444 147 T N -4.615 109.982 114.554 0.071 0.000 3.043 147 T HA 0.117 4.467 4.350 -0.001 0.000 0.272 147 T C 1.551 176.225 174.700 -0.042 0.000 0.990 147 T CA 0.202 62.314 62.100 0.021 0.000 0.897 147 T CB -0.562 68.307 68.868 0.002 0.000 1.111 147 T HN 0.467 nan 8.240 nan 0.000 0.529 148 C N 1.621 120.856 119.300 -0.110 0.000 2.336 148 C HA -0.094 4.365 4.460 -0.001 0.000 0.275 148 C C 1.228 175.894 174.990 -0.540 0.000 1.175 148 C CA 0.885 59.649 59.018 -0.423 0.000 1.771 148 C CB -1.333 25.963 27.740 -0.738 0.000 2.030 148 C HN 0.656 nan 8.230 nan 0.000 0.442 149 F N 1.016 120.917 119.950 -0.081 0.000 2.898 149 F HA 0.229 4.755 4.527 -0.001 0.000 0.290 149 F C 1.201 177.008 175.800 0.011 0.000 1.195 149 F CA -0.090 57.892 58.000 -0.030 0.000 1.387 149 F CB -0.697 38.226 39.000 -0.128 0.000 0.976 149 F HN 0.223 nan 8.300 nan 0.000 0.510 150 D N 0.601 121.051 120.400 0.082 0.000 2.077 150 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 150 D C 2.265 178.635 176.300 0.116 0.000 0.986 150 D CA 1.350 55.397 54.000 0.078 0.000 0.829 150 D CB 0.155 40.977 40.800 0.036 0.000 0.983 150 D HN 0.146 nan 8.370 nan 0.000 0.453 151 E N 0.285 120.552 120.200 0.112 0.000 2.106 151 E HA -0.011 4.338 4.350 -0.001 0.000 0.192 151 E C 1.792 178.494 176.600 0.171 0.000 0.984 151 E CA 1.137 57.609 56.400 0.119 0.000 0.806 151 E CB -0.441 29.311 29.700 0.086 0.000 0.750 151 E HN 0.185 nan 8.360 nan 0.000 0.458 152 A N 0.825 123.786 122.820 0.234 0.000 1.849 152 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 152 A C 2.240 180.088 177.584 0.440 0.000 1.202 152 A CA 2.112 54.336 52.037 0.312 0.000 0.629 152 A CB -0.958 18.319 19.000 0.461 0.000 0.834 152 A HN 0.432 nan 8.150 nan 0.000 0.447 153 Q N -0.444 119.698 119.800 0.569 0.000 2.364 153 Q HA -0.189 4.150 4.340 -0.001 0.000 0.209 153 Q C 1.989 178.254 176.000 0.442 0.000 0.977 153 Q CA 1.731 57.880 55.803 0.577 0.000 0.885 153 Q CB -0.097 28.728 28.738 0.145 0.000 0.941 153 Q HN 0.724 nan 8.270 nan 0.000 0.464 154 K N 0.040 120.621 120.400 0.300 0.000 2.031 154 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 154 K C 1.907 178.666 176.600 0.266 0.000 1.049 154 K CA 0.908 57.345 56.287 0.250 0.000 0.939 154 K CB 0.175 32.771 32.500 0.160 0.000 0.717 154 K HN -0.042 nan 8.250 nan 0.000 0.438 155 K N 0.971 121.494 120.400 0.204 0.000 1.969 155 K HA -0.147 4.172 4.320 -0.001 0.000 0.216 155 K C 2.166 178.847 176.600 0.135 0.000 1.048 155 K CA 1.526 57.895 56.287 0.135 0.000 0.948 155 K CB -0.667 31.881 32.500 0.079 0.000 0.726 155 K HN 0.169 nan 8.250 nan 0.000 0.442 156 I N 0.678 121.334 120.570 0.142 0.000 2.423 156 I HA -0.243 3.927 4.170 -0.001 0.000 0.254 156 I C 2.250 178.465 176.117 0.164 0.000 1.151 156 I CA 0.863 62.221 61.300 0.095 0.000 1.421 156 I CB -0.355 37.638 38.000 -0.012 0.000 1.079 156 I HN 0.056 nan 8.210 nan 0.000 0.431 157 F N 1.598 121.647 119.950 0.165 0.000 2.146 157 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 157 F C 2.360 178.157 175.800 -0.005 0.000 1.096 157 F CA 1.811 59.846 58.000 0.058 0.000 1.275 157 F CB -0.419 38.652 39.000 0.118 0.000 1.008 157 F HN 0.098 nan 8.300 nan 0.000 0.480 158 N N 0.775 119.503 118.700 0.047 0.000 2.120 158 N HA -0.192 4.548 4.740 -0.001 0.000 0.188 158 N C 1.865 177.318 175.510 -0.094 0.000 1.024 158 N CA 1.562 54.591 53.050 -0.035 0.000 0.852 158 N CB -0.599 37.940 38.487 0.087 0.000 1.003 158 N HN 0.393 nan 8.380 nan 0.000 0.424 159 L N 0.672 121.867 121.223 -0.048 0.000 1.990 159 L HA -0.073 4.266 4.340 -0.001 0.000 0.213 159 L C 2.124 178.956 176.870 -0.065 0.000 1.072 159 L CA 1.806 56.620 54.840 -0.044 0.000 0.755 159 L CB -0.802 41.238 42.059 -0.033 0.000 0.889 159 L HN 0.287 nan 8.230 nan 0.000 0.432 160 M N -1.070 118.462 119.600 -0.113 0.000 2.213 160 M HA -0.196 4.284 4.480 -0.001 0.000 0.263 160 M C 2.196 178.444 176.300 -0.086 0.000 1.062 160 M CA 1.898 57.163 55.300 -0.059 0.000 1.105 160 M CB -0.386 32.180 32.600 -0.058 0.000 1.385 160 M HN 0.443 nan 8.290 nan 0.000 0.417 161 E N 0.752 120.762 120.200 -0.316 0.000 2.086 161 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 161 E C 1.808 178.416 176.600 0.013 0.000 0.975 161 E CA 0.814 57.057 56.400 -0.263 0.000 0.813 161 E CB 0.280 29.668 29.700 -0.520 0.000 0.768 161 E HN 0.427 nan 8.360 nan 0.000 0.457 162 K N 0.305 120.689 120.400 -0.027 0.000 2.076 162 K HA -0.083 4.237 4.320 -0.001 0.000 0.204 162 K C 1.570 178.193 176.600 0.038 0.000 1.051 162 K CA 1.306 57.602 56.287 0.015 0.000 0.949 162 K CB -0.036 32.464 32.500 -0.000 0.000 0.726 162 K HN 0.094 nan 8.250 nan 0.000 0.443 163 D N 0.162 120.588 120.400 0.043 0.000 2.237 163 D HA 0.016 4.655 4.640 -0.001 0.000 0.267 163 D C 1.738 178.113 176.300 0.125 0.000 1.226 163 D CA 0.950 54.986 54.000 0.060 0.000 0.947 163 D CB -0.156 40.664 40.800 0.034 0.000 0.941 163 D HN -0.178 nan 8.370 nan 0.000 0.333 164 S N -0.703 115.094 115.700 0.162 0.000 2.393 164 S HA -0.288 4.181 4.470 -0.001 0.000 0.235 164 S C 1.920 176.802 174.600 0.471 0.000 1.061 164 S CA 1.829 60.216 58.200 0.312 0.000 1.129 164 S CB -0.938 62.398 63.200 0.226 0.000 1.011 164 S HN 0.435 nan 8.310 nan 0.000 0.436 165 Y N 3.195 123.675 120.300 0.299 0.000 2.069 165 Y HA -0.251 4.299 4.550 -0.000 0.000 0.278 165 Y C 2.356 178.327 175.900 0.120 0.000 1.175 165 Y CA 1.744 59.972 58.100 0.214 0.000 1.134 165 Y CB -0.442 37.954 38.460 -0.108 0.000 0.965 165 Y HN 0.064 nan 8.280 nan 0.000 0.498 166 R N 0.137 120.557 120.500 -0.133 0.000 2.105 166 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 166 R C 2.413 178.609 176.300 -0.173 0.000 1.135 166 R CA 1.696 57.646 56.100 -0.250 0.000 0.967 166 R CB -0.827 29.419 30.300 -0.089 0.000 0.861 166 R HN 0.374 nan 8.270 nan 0.000 0.442 167 R N -0.172 120.324 120.500 -0.007 0.000 2.115 167 R HA -0.054 4.285 4.340 -0.001 0.000 0.226 167 R C 2.076 178.294 176.300 -0.138 0.000 1.100 167 R CA 0.771 56.918 56.100 0.078 0.000 0.980 167 R CB -0.303 30.194 30.300 0.329 0.000 0.875 167 R HN 0.162 nan 8.270 nan 0.000 0.445 168 F N 0.868 120.441 119.950 -0.629 0.000 2.102 168 F HA -0.107 4.419 4.527 -0.000 0.000 0.298 168 F C 1.314 176.769 175.800 -0.575 0.000 1.105 168 F CA 1.414 58.677 58.000 -1.229 0.000 1.239 168 F CB -0.149 38.373 39.000 -0.796 0.000 0.991 168 F HN -0.055 nan 8.300 nan 0.000 0.474 169 L N 0.179 121.021 121.223 -0.635 0.000 2.633 169 L HA -0.120 4.219 4.340 -0.001 0.000 0.235 169 L C 1.602 178.244 176.870 -0.380 0.000 1.163 169 L CA 1.009 55.412 54.840 -0.728 0.000 0.859 169 L CB -0.634 40.983 42.059 -0.737 0.000 0.973 169 L HN 0.220 nan 8.230 nan 0.000 0.451 170 K N -0.913 119.308 120.400 -0.299 0.000 2.412 170 K HA 0.099 4.419 4.320 -0.001 0.000 0.202 170 K C 1.147 177.692 176.600 -0.092 0.000 1.102 170 K CA 0.016 56.221 56.287 -0.137 0.000 1.027 170 K CB 0.743 33.189 32.500 -0.090 0.000 0.931 170 K HN 0.252 nan 8.250 nan 0.000 0.557 171 S N 1.035 116.644 115.700 -0.152 0.000 2.641 171 S HA 0.077 4.546 4.470 -0.001 0.000 0.261 171 S C 1.257 175.843 174.600 -0.023 0.000 1.257 171 S CA -0.575 57.630 58.200 0.010 0.000 0.983 171 S CB 1.134 64.444 63.200 0.184 0.000 0.990 171 S HN 0.311 nan 8.310 nan 0.000 0.572 172 R N -0.536 119.983 120.500 0.033 0.000 2.093 172 R HA 0.052 4.391 4.340 -0.001 0.000 0.224 172 R C 1.681 177.916 176.300 -0.109 0.000 1.101 172 R CA 1.095 57.143 56.100 -0.086 0.000 0.979 172 R CB -1.070 29.142 30.300 -0.146 0.000 0.877 172 R HN 0.550 nan 8.270 nan 0.000 0.441 173 F N 0.655 120.570 119.950 -0.058 0.000 2.135 173 F HA -0.289 4.237 4.527 -0.001 0.000 0.300 173 F C 2.338 178.076 175.800 -0.103 0.000 1.074 173 F CA 1.989 59.997 58.000 0.014 0.000 1.262 173 F CB -0.541 38.595 39.000 0.226 0.000 1.013 173 F HN 0.087 nan 8.300 nan 0.000 0.489 174 Y N -0.243 119.809 120.300 -0.414 0.000 2.314 174 Y HA 0.252 4.802 4.550 -0.001 0.000 0.294 174 Y C 1.181 176.942 175.900 -0.231 0.000 1.139 174 Y CA 0.111 57.928 58.100 -0.471 0.000 1.162 174 Y CB -0.346 37.519 38.460 -0.992 0.000 1.121 174 Y HN -0.224 nan 8.280 nan 0.000 0.529 175 L N 0.000 121.065 121.223 -0.264 0.000 2.949 175 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 175 L CA 0.000 54.684 54.840 -0.259 0.000 0.813 175 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502