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 3lyn_1_A DATA FIRST_RESID 11 DATA SEQUENCE INKAYEVTMK IQIISGFDRQ LTAWLRVHGR RLTNNQKKTL FFVNRRYMQT DATA SEQUENCE HWQNYMLWVK RKIKALGRPA AVGDYTRLGA EIGRRVDMVF FYNFLSGRKM DATA SEQUENCE IPPYSAYMAK LNALRPADVP VK 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 175.469 176.117 -1.079 0.000 1.063 11 I CA 0.000 60.840 61.300 -0.766 0.000 1.566 11 I CB 0.000 37.563 38.000 -0.728 0.000 1.214 12 N N 1.934 120.247 118.700 -0.645 0.000 1.987 12 N HA -0.312 4.428 4.740 0.000 0.000 0.147 12 N C 1.763 177.130 175.510 -0.238 0.000 0.635 12 N CA 2.623 55.493 53.050 -0.300 0.000 0.847 12 N CB 0.179 38.591 38.487 -0.126 0.000 0.879 12 N HN 0.275 nan 8.380 nan 0.000 1.211 13 K N -0.317 119.964 120.400 -0.200 0.000 2.243 13 K HA 0.145 4.465 4.320 0.000 0.000 0.201 13 K C 1.838 178.383 176.600 -0.091 0.000 1.051 13 K CA 0.804 57.033 56.287 -0.097 0.000 0.970 13 K CB -0.253 32.204 32.500 -0.072 0.000 0.755 13 K HN 0.340 nan 8.250 nan 0.000 0.465 14 A N 0.677 123.393 122.820 -0.172 0.000 1.940 14 A HA -0.188 4.132 4.320 0.000 0.000 0.219 14 A C 1.827 179.427 177.584 0.025 0.000 1.176 14 A CA 1.325 53.307 52.037 -0.092 0.000 0.631 14 A CB -0.563 18.361 19.000 -0.127 0.000 0.814 14 A HN 0.171 nan 8.150 nan 0.000 0.446 15 Y N -0.312 119.881 120.300 -0.178 0.000 2.153 15 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 15 Y C 2.421 178.273 175.900 -0.080 0.000 1.127 15 Y CA 0.706 58.603 58.100 -0.338 0.000 1.131 15 Y CB -1.149 36.771 38.460 -0.900 0.000 0.995 15 Y HN 0.595 nan 8.280 nan 0.000 0.505 16 E N 0.314 120.621 120.200 0.177 0.000 2.097 16 E HA -0.174 4.176 4.350 0.000 0.000 0.196 16 E C 2.149 178.882 176.600 0.221 0.000 1.000 16 E CA 1.905 58.483 56.400 0.297 0.000 0.804 16 E CB -0.144 29.692 29.700 0.228 0.000 0.740 16 E HN 0.216 nan 8.360 nan 0.000 0.454 17 V N 0.513 120.493 119.914 0.111 0.000 2.295 17 V HA -0.234 3.886 4.120 0.000 0.000 0.246 17 V C 2.616 178.774 176.094 0.108 0.000 1.049 17 V CA 2.150 64.495 62.300 0.076 0.000 1.024 17 V CB -0.816 31.028 31.823 0.035 0.000 0.648 17 V HN 0.453 nan 8.190 nan 0.000 0.447 18 T N -0.781 113.851 114.554 0.130 0.000 2.746 18 T HA -0.203 4.147 4.350 0.000 0.000 0.267 18 T C 1.886 176.676 174.700 0.151 0.000 1.039 18 T CA 1.806 63.984 62.100 0.131 0.000 1.142 18 T CB -0.213 68.745 68.868 0.150 0.000 0.866 18 T HN 0.321 nan 8.240 nan 0.000 0.444 19 M N 0.250 119.979 119.600 0.216 0.000 2.086 19 M HA -0.082 4.398 4.480 0.000 0.000 0.261 19 M C 2.456 178.896 176.300 0.233 0.000 1.067 19 M CA 1.821 57.261 55.300 0.233 0.000 1.116 19 M CB -0.331 32.460 32.600 0.318 0.000 1.348 19 M HN 0.206 nan 8.290 nan 0.000 0.407 20 K N 0.500 121.066 120.400 0.278 0.000 2.057 20 K HA -0.107 4.213 4.320 0.000 0.000 0.207 20 K C 1.807 178.446 176.600 0.064 0.000 1.049 20 K CA 1.256 57.646 56.287 0.171 0.000 0.931 20 K CB -0.287 32.235 32.500 0.037 0.000 0.714 20 K HN 0.337 nan 8.250 nan 0.000 0.440 21 I N 1.302 121.909 120.570 0.061 0.000 2.226 21 I HA -0.301 3.869 4.170 0.000 0.000 0.245 21 I C 2.482 178.607 176.117 0.014 0.000 1.100 21 I CA 1.191 62.511 61.300 0.033 0.000 1.374 21 I CB -0.206 37.819 38.000 0.041 0.000 1.057 21 I HN 0.220 nan 8.210 nan 0.000 0.413 22 Q N 0.311 120.124 119.800 0.021 0.000 2.123 22 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 22 Q C 2.305 178.255 176.000 -0.083 0.000 0.966 22 Q CA 1.440 57.239 55.803 -0.006 0.000 0.845 22 Q CB -0.126 28.621 28.738 0.015 0.000 0.907 22 Q HN 0.578 nan 8.270 nan 0.000 0.439 23 I N 0.324 120.810 120.570 -0.139 0.000 2.233 23 I HA -0.227 3.943 4.170 0.000 0.000 0.243 23 I C 2.042 177.829 176.117 -0.549 0.000 1.093 23 I CA 0.636 61.688 61.300 -0.414 0.000 1.380 23 I CB -0.223 37.536 38.000 -0.401 0.000 1.067 23 I HN 0.119 nan 8.210 nan 0.000 0.413 24 I N 0.318 120.725 120.570 -0.271 0.000 2.286 24 I HA -0.276 3.894 4.170 0.000 0.000 0.248 24 I C 2.802 178.912 176.117 -0.011 0.000 1.115 24 I CA 1.473 62.695 61.300 -0.130 0.000 1.392 24 I CB -1.302 36.691 38.000 -0.011 0.000 1.065 24 I HN 0.237 nan 8.210 nan 0.000 0.418 25 S N 0.902 116.597 115.700 -0.009 0.000 2.370 25 S HA -0.132 4.338 4.470 0.000 0.000 0.226 25 S C 2.153 176.797 174.600 0.073 0.000 1.033 25 S CA 1.711 59.938 58.200 0.046 0.000 1.011 25 S CB -0.539 62.679 63.200 0.030 0.000 0.852 25 S HN 0.514 nan 8.310 nan 0.000 0.457 26 G N 0.238 109.051 108.800 0.022 0.000 2.394 26 G HA2 -0.046 3.914 3.960 0.000 0.000 0.214 26 G HA3 -0.046 3.914 3.960 0.000 0.000 0.214 26 G C 1.176 176.220 174.900 0.240 0.000 1.176 26 G CA 0.636 45.788 45.100 0.087 0.000 0.786 26 G HN 0.525 nan 8.290 nan 0.000 0.533 27 F N 1.898 121.862 119.950 0.023 0.000 2.134 27 F HA 0.004 4.531 4.527 0.000 0.000 0.299 27 F C 2.332 178.175 175.800 0.073 0.000 1.097 27 F CA 0.624 58.634 58.000 0.017 0.000 1.264 27 F CB -0.844 38.154 39.000 -0.004 0.000 1.001 27 F HN 0.117 nan 8.300 nan 0.000 0.479 28 D N -0.270 120.314 120.400 0.307 0.000 2.144 28 D HA -0.152 4.488 4.640 0.000 0.000 0.199 28 D C 2.361 178.811 176.300 0.250 0.000 0.984 28 D CA 0.907 55.092 54.000 0.309 0.000 0.834 28 D CB -0.254 40.759 40.800 0.354 0.000 0.955 28 D HN 0.061 nan 8.370 nan 0.000 0.465 29 R N 1.129 121.750 120.500 0.201 0.000 2.081 29 R HA -0.085 4.255 4.340 0.000 0.000 0.235 29 R C 1.972 178.373 176.300 0.169 0.000 1.131 29 R CA 1.477 57.676 56.100 0.165 0.000 0.960 29 R CB -0.461 29.917 30.300 0.129 0.000 0.856 29 R HN 0.211 nan 8.270 nan 0.000 0.436 30 Q N -0.309 119.600 119.800 0.181 0.000 2.084 30 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 30 Q C 1.983 178.142 176.000 0.265 0.000 0.978 30 Q CA 1.609 57.533 55.803 0.202 0.000 0.844 30 Q CB -0.275 28.551 28.738 0.148 0.000 0.898 30 Q HN 0.278 nan 8.270 nan 0.000 0.426 31 L N 0.817 122.134 121.223 0.156 0.000 2.056 31 L HA -0.147 4.193 4.340 0.000 0.000 0.207 31 L C 2.497 179.364 176.870 -0.005 0.000 1.078 31 L CA 2.382 57.120 54.840 -0.169 0.000 0.749 31 L CB -0.949 40.679 42.059 -0.718 0.000 0.901 31 L HN 0.345 nan 8.230 nan 0.000 0.433 32 T N -2.888 111.732 114.554 0.109 0.000 2.746 32 T HA -0.129 4.221 4.350 0.000 0.000 0.267 32 T C 1.929 176.728 174.700 0.165 0.000 1.039 32 T CA 1.119 63.334 62.100 0.191 0.000 1.142 32 T CB -0.939 68.067 68.868 0.230 0.000 0.866 32 T HN 0.349 nan 8.240 nan 0.000 0.444 33 A N 0.548 123.473 122.820 0.175 0.000 1.902 33 A HA -0.016 4.304 4.320 0.000 0.000 0.217 33 A C 2.078 179.786 177.584 0.207 0.000 1.181 33 A CA 1.546 53.681 52.037 0.164 0.000 0.623 33 A CB -1.496 17.601 19.000 0.162 0.000 0.818 33 A HN 0.769 nan 8.150 nan 0.000 0.443 34 W N 0.585 121.939 121.300 0.089 0.000 2.358 34 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 34 W C 1.752 178.349 176.519 0.130 0.000 1.208 34 W CA 1.828 59.266 57.345 0.156 0.000 1.274 34 W CB -0.249 29.315 29.460 0.173 0.000 1.138 34 W HN 0.252 nan 8.180 nan 0.000 0.515 35 L N 0.434 121.808 121.223 0.252 0.000 2.131 35 L HA -0.192 4.148 4.340 0.000 0.000 0.210 35 L C 2.570 179.417 176.870 -0.040 0.000 1.092 35 L CA 1.348 56.233 54.840 0.075 0.000 0.759 35 L CB -0.785 41.354 42.059 0.132 0.000 0.903 35 L HN -0.027 nan 8.230 nan 0.000 0.435 36 R N -0.781 119.711 120.500 -0.013 0.000 2.120 36 R HA -0.109 4.231 4.340 0.000 0.000 0.234 36 R C 2.134 178.347 176.300 -0.145 0.000 1.123 36 R CA 1.027 57.096 56.100 -0.051 0.000 0.975 36 R CB -0.279 30.012 30.300 -0.015 0.000 0.866 36 R HN 0.232 nan 8.270 nan 0.000 0.446 37 V N -0.375 119.392 119.914 -0.245 0.000 2.374 37 V HA -0.118 4.002 4.120 0.000 0.000 0.241 37 V C 1.666 177.377 176.094 -0.639 0.000 1.034 37 V CA 1.344 63.376 62.300 -0.447 0.000 1.037 37 V CB -0.289 31.186 31.823 -0.580 0.000 0.682 37 V HN 0.357 nan 8.190 nan 0.000 0.463 38 H N -0.366 118.356 119.070 -0.580 0.000 2.586 38 H HA 0.238 4.794 4.556 0.000 0.000 0.273 38 H C 2.162 177.220 175.328 -0.450 0.000 0.997 38 H CA 0.773 56.418 56.048 -0.673 0.000 1.177 38 H CB 0.342 29.228 29.762 -1.459 0.000 1.471 38 H HN 0.464 nan 8.280 nan 0.000 0.538 39 G N 2.055 110.732 108.800 -0.204 0.000 2.534 39 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 39 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 39 G C 1.905 176.774 174.900 -0.051 0.000 1.128 39 G CA -0.114 44.941 45.100 -0.076 0.000 0.784 39 G HN 0.335 nan 8.290 nan 0.000 0.542 40 R N 1.030 121.485 120.500 -0.076 0.000 2.103 40 R HA -0.112 4.228 4.340 0.000 0.000 0.242 40 R C 2.057 178.337 176.300 -0.034 0.000 1.142 40 R CA 1.131 57.198 56.100 -0.054 0.000 0.960 40 R CB -0.716 29.540 30.300 -0.073 0.000 0.858 40 R HN 0.262 nan 8.270 nan 0.000 0.439 41 R N 1.176 121.657 120.500 -0.032 0.000 2.148 41 R HA 0.185 4.525 4.340 0.000 0.000 0.223 41 R C 1.157 177.460 176.300 0.006 0.000 1.088 41 R CA 0.416 56.508 56.100 -0.013 0.000 0.985 41 R CB -0.456 29.837 30.300 -0.011 0.000 0.880 41 R HN 0.266 nan 8.270 nan 0.000 0.451 42 L N 2.159 123.391 121.223 0.015 0.000 2.357 42 L HA 0.208 4.548 4.340 0.000 0.000 0.273 42 L C 0.834 177.717 176.870 0.021 0.000 1.080 42 L CA -0.627 54.234 54.840 0.034 0.000 0.803 42 L CB 1.353 43.452 42.059 0.066 0.000 1.174 42 L HN 0.061 nan 8.230 nan 0.000 0.443 43 T N -2.447 112.118 114.554 0.018 0.000 2.828 43 T HA 0.008 4.358 4.350 0.000 0.000 0.290 43 T C 1.032 175.729 174.700 -0.004 0.000 1.019 43 T CA -0.514 61.590 62.100 0.007 0.000 1.031 43 T CB 0.956 69.828 68.868 0.007 0.000 1.001 43 T HN 0.661 nan 8.240 nan 0.000 0.531 44 N N 0.867 119.558 118.700 -0.016 0.000 2.149 44 N HA -0.182 4.558 4.740 0.000 0.000 0.188 44 N C 1.315 176.766 175.510 -0.099 0.000 1.019 44 N CA 1.144 54.171 53.050 -0.038 0.000 0.857 44 N CB -0.220 38.245 38.487 -0.036 0.000 0.997 44 N HN 0.520 nan 8.380 nan 0.000 0.426 45 N N 1.117 119.760 118.700 -0.095 0.000 2.188 45 N HA -0.107 4.633 4.740 0.000 0.000 0.184 45 N C 1.642 177.057 175.510 -0.159 0.000 1.018 45 N CA 0.864 53.802 53.050 -0.186 0.000 0.858 45 N CB -0.304 38.167 38.487 -0.028 0.000 0.989 45 N HN 0.437 nan 8.380 nan 0.000 0.426 46 Q N 0.603 120.380 119.800 -0.039 0.000 2.124 46 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 46 Q C 1.772 177.778 176.000 0.010 0.000 0.977 46 Q CA 1.155 56.965 55.803 0.012 0.000 0.850 46 Q CB 0.016 28.779 28.738 0.041 0.000 0.901 46 Q HN 0.380 nan 8.270 nan 0.000 0.429 47 K N 0.833 121.238 120.400 0.009 0.000 2.026 47 K HA -0.151 4.169 4.320 0.000 0.000 0.208 47 K C 2.001 178.677 176.600 0.127 0.000 1.048 47 K CA 1.209 57.534 56.287 0.063 0.000 0.929 47 K CB -0.072 32.495 32.500 0.111 0.000 0.713 47 K HN 0.069 nan 8.250 nan 0.000 0.439 48 K N 0.330 120.698 120.400 -0.052 0.000 2.097 48 K HA -0.099 4.221 4.320 0.000 0.000 0.206 48 K C 2.190 178.810 176.600 0.034 0.000 1.049 48 K CA 1.604 57.810 56.287 -0.135 0.000 0.933 48 K CB -0.165 31.813 32.500 -0.870 0.000 0.717 48 K HN 0.121 nan 8.250 nan 0.000 0.442 49 T N 1.855 116.412 114.554 0.006 0.000 2.759 49 T HA -0.110 4.240 4.350 0.000 0.000 0.269 49 T C 1.737 176.618 174.700 0.302 0.000 1.042 49 T CA 1.031 63.305 62.100 0.289 0.000 1.140 49 T CB -0.115 68.885 68.868 0.221 0.000 0.864 49 T HN 0.138 nan 8.240 nan 0.000 0.455 50 L N -0.521 120.769 121.223 0.111 0.000 2.141 50 L HA 0.016 4.356 4.340 0.000 0.000 0.209 50 L C 2.165 178.986 176.870 -0.082 0.000 1.094 50 L CA 1.047 55.862 54.840 -0.042 0.000 0.763 50 L CB -0.503 41.353 42.059 -0.337 0.000 0.908 50 L HN 0.230 nan 8.230 nan 0.000 0.437 51 F N -0.628 119.360 119.950 0.064 0.000 2.186 51 F HA -0.237 4.290 4.527 0.000 0.000 0.299 51 F C 2.344 178.240 175.800 0.160 0.000 1.090 51 F CA 1.449 59.503 58.000 0.091 0.000 1.307 51 F CB -0.628 38.417 39.000 0.075 0.000 1.019 51 F HN -0.003 nan 8.300 nan 0.000 0.489 52 F N 0.416 120.535 119.950 0.282 0.000 2.095 52 F HA -0.224 4.303 4.527 0.000 0.000 0.298 52 F C 2.157 178.072 175.800 0.190 0.000 1.104 52 F CA 1.399 59.531 58.000 0.219 0.000 1.232 52 F CB -0.891 38.228 39.000 0.199 0.000 0.987 52 F HN -0.214 nan 8.300 nan 0.000 0.475 53 V N 1.373 121.296 119.914 0.014 0.000 2.324 53 V HA -0.380 3.740 4.120 0.000 0.000 0.250 53 V C 2.259 178.296 176.094 -0.096 0.000 1.060 53 V CA 2.268 64.514 62.300 -0.090 0.000 1.042 53 V CB -0.943 30.971 31.823 0.152 0.000 0.650 53 V HN 0.409 nan 8.190 nan 0.000 0.450 54 N N 0.286 119.000 118.700 0.023 0.000 2.069 54 N HA -0.160 4.580 4.740 0.000 0.000 0.191 54 N C 1.954 177.616 175.510 0.253 0.000 1.031 54 N CA 1.563 54.718 53.050 0.174 0.000 0.852 54 N CB -0.378 38.274 38.487 0.275 0.000 1.018 54 N HN 0.499 nan 8.380 nan 0.000 0.423 55 R N 0.283 120.843 120.500 0.100 0.000 2.092 55 R HA -0.028 4.312 4.340 0.000 0.000 0.231 55 R C 2.239 178.539 176.300 0.001 0.000 1.119 55 R CA 1.025 57.164 56.100 0.065 0.000 0.970 55 R CB -0.166 30.153 30.300 0.032 0.000 0.864 55 R HN 0.148 nan 8.270 nan 0.000 0.440 56 R N 0.169 120.539 120.500 -0.216 0.000 2.075 56 R HA -0.166 4.174 4.340 0.000 0.000 0.232 56 R C 1.938 178.250 176.300 0.020 0.000 1.126 56 R CA 1.353 57.334 56.100 -0.199 0.000 0.963 56 R CB -0.644 29.348 30.300 -0.514 0.000 0.858 56 R HN 0.212 nan 8.270 nan 0.000 0.435 57 Y N 0.465 120.739 120.300 -0.043 0.000 2.165 57 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 57 Y C 2.301 178.422 175.900 0.367 0.000 1.155 57 Y CA 2.360 60.517 58.100 0.095 0.000 1.164 57 Y CB -0.172 38.197 38.460 -0.152 0.000 0.978 57 Y HN 0.150 nan 8.280 nan 0.000 0.513 58 M N -0.290 119.679 119.600 0.615 0.000 2.086 58 M HA -0.317 4.163 4.480 0.000 0.000 0.261 58 M C 2.064 178.620 176.300 0.428 0.000 1.067 58 M CA 2.036 57.710 55.300 0.624 0.000 1.116 58 M CB -0.202 32.638 32.600 0.400 0.000 1.348 58 M HN 0.339 nan 8.290 nan 0.000 0.407 59 Q N -0.493 119.438 119.800 0.219 0.000 2.061 59 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 59 Q C 1.866 177.909 176.000 0.073 0.000 0.984 59 Q CA 2.391 58.259 55.803 0.110 0.000 0.846 59 Q CB -0.431 28.319 28.738 0.021 0.000 0.902 59 Q HN 0.725 nan 8.270 nan 0.000 0.421 60 T N -3.225 111.313 114.554 -0.028 0.000 3.085 60 T HA -0.061 4.289 4.350 0.000 0.000 0.263 60 T C 0.784 175.210 174.700 -0.458 0.000 1.127 60 T CA 0.944 62.906 62.100 -0.231 0.000 1.103 60 T CB -0.085 68.578 68.868 -0.342 0.000 0.921 60 T HN 0.318 nan 8.240 nan 0.000 0.510 61 H N -1.671 117.257 119.070 -0.235 0.000 2.755 61 H HA 0.332 4.888 4.556 0.000 0.000 0.273 61 H C 1.379 176.365 175.328 -0.569 0.000 1.055 61 H CA -0.805 54.938 56.048 -0.508 0.000 1.191 61 H CB -0.069 29.202 29.762 -0.818 0.000 1.536 61 H HN 0.328 nan 8.280 nan 0.000 0.529 62 W N 2.033 123.201 121.300 -0.221 0.000 2.318 62 W HA -0.255 4.405 4.660 0.000 0.000 0.313 62 W C 1.106 177.608 176.519 -0.029 0.000 1.221 62 W CA 1.859 59.183 57.345 -0.034 0.000 1.266 62 W CB 0.050 29.536 29.460 0.043 0.000 1.150 62 W HN 0.351 nan 8.180 nan 0.000 0.496 63 Q N -0.054 119.759 119.800 0.021 0.000 2.084 63 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 63 Q C 1.766 177.708 176.000 -0.098 0.000 0.978 63 Q CA 2.178 57.962 55.803 -0.032 0.000 0.844 63 Q CB -0.476 28.269 28.738 0.012 0.000 0.898 63 Q HN 0.486 nan 8.270 nan 0.000 0.426 64 N N -0.426 118.183 118.700 -0.151 0.000 2.120 64 N HA -0.177 4.563 4.740 0.000 0.000 0.188 64 N C 1.314 176.832 175.510 0.013 0.000 1.024 64 N CA 1.134 54.129 53.050 -0.092 0.000 0.852 64 N CB -0.194 38.213 38.487 -0.132 0.000 1.003 64 N HN 0.211 nan 8.380 nan 0.000 0.424 65 Y N 0.514 120.784 120.300 -0.049 0.000 2.274 65 Y HA 0.001 4.551 4.550 0.000 0.000 0.290 65 Y C 2.111 177.960 175.900 -0.084 0.000 1.145 65 Y CA 0.510 58.569 58.100 -0.068 0.000 1.203 65 Y CB -0.369 37.977 38.460 -0.190 0.000 0.984 65 Y HN 0.106 nan 8.280 nan 0.000 0.533 66 M N -1.249 118.271 119.600 -0.134 0.000 2.200 66 M HA -0.090 4.390 4.480 0.000 0.000 0.265 66 M C 2.205 178.507 176.300 0.004 0.000 1.066 66 M CA 0.806 56.022 55.300 -0.140 0.000 1.127 66 M CB -1.287 31.176 32.600 -0.228 0.000 1.379 66 M HN 0.289 nan 8.290 nan 0.000 0.420 67 L N -0.413 120.831 121.223 0.036 0.000 1.990 67 L HA -0.213 4.127 4.340 0.000 0.000 0.213 67 L C 2.273 179.202 176.870 0.099 0.000 1.072 67 L CA 2.104 56.981 54.840 0.062 0.000 0.755 67 L CB -1.297 40.803 42.059 0.068 0.000 0.889 67 L HN 0.502 nan 8.230 nan 0.000 0.432 68 W N -0.883 120.404 121.300 -0.022 0.000 2.381 68 W HA -0.156 4.504 4.660 0.000 0.000 0.301 68 W C 2.321 178.815 176.519 -0.043 0.000 1.205 68 W CA 2.109 59.444 57.345 -0.017 0.000 1.285 68 W CB -0.383 29.087 29.460 0.016 0.000 1.133 68 W HN -0.056 nan 8.180 nan 0.000 0.521 69 V N 1.498 121.418 119.914 0.009 0.000 2.343 69 V HA -0.303 3.817 4.120 0.000 0.000 0.247 69 V C 2.574 178.506 176.094 -0.270 0.000 1.051 69 V CA 2.174 64.321 62.300 -0.255 0.000 1.036 69 V CB -0.896 30.907 31.823 -0.032 0.000 0.654 69 V HN 0.126 nan 8.190 nan 0.000 0.451 70 K N -0.104 120.224 120.400 -0.120 0.000 2.152 70 K HA -0.203 4.117 4.320 0.000 0.000 0.206 70 K C 2.341 178.849 176.600 -0.154 0.000 1.048 70 K CA 1.603 57.837 56.287 -0.089 0.000 0.933 70 K CB -0.078 32.407 32.500 -0.025 0.000 0.721 70 K HN 0.378 nan 8.250 nan 0.000 0.447 71 R N 0.070 120.444 120.500 -0.211 0.000 2.161 71 R HA 0.014 4.354 4.340 0.000 0.000 0.213 71 R C 2.164 178.283 176.300 -0.301 0.000 1.055 71 R CA 0.711 56.685 56.100 -0.211 0.000 0.996 71 R CB 0.141 30.343 30.300 -0.163 0.000 0.901 71 R HN 0.023 nan 8.270 nan 0.000 0.456 72 K N 0.517 120.624 120.400 -0.489 0.000 2.103 72 K HA -0.037 4.283 4.320 0.000 0.000 0.204 72 K C 1.931 178.302 176.600 -0.382 0.000 1.052 72 K CA 0.922 56.898 56.287 -0.518 0.000 0.945 72 K CB -0.019 31.983 32.500 -0.830 0.000 0.722 72 K HN 0.162 nan 8.250 nan 0.000 0.443 73 I N 1.755 122.103 120.570 -0.370 0.000 2.163 73 I HA -0.214 3.956 4.170 0.000 0.000 0.240 73 I C 2.340 178.339 176.117 -0.197 0.000 1.081 73 I CA 1.148 62.260 61.300 -0.314 0.000 1.353 73 I CB -0.777 37.036 38.000 -0.312 0.000 1.054 73 I HN 0.192 nan 8.210 nan 0.000 0.407 74 K N 0.821 121.127 120.400 -0.155 0.000 2.107 74 K HA -0.210 4.110 4.320 0.000 0.000 0.211 74 K C 1.833 178.369 176.600 -0.107 0.000 1.049 74 K CA 1.944 58.168 56.287 -0.106 0.000 0.927 74 K CB -0.172 32.273 32.500 -0.091 0.000 0.714 74 K HN 0.335 nan 8.250 nan 0.000 0.452 75 A N 0.564 123.301 122.820 -0.138 0.000 2.235 75 A HA 0.033 4.353 4.320 0.000 0.000 0.208 75 A C 1.690 179.204 177.584 -0.117 0.000 1.172 75 A CA 0.445 52.410 52.037 -0.121 0.000 0.786 75 A CB -0.290 18.628 19.000 -0.137 0.000 0.804 75 A HN 0.193 nan 8.150 nan 0.000 0.479 76 L N -1.089 120.056 121.223 -0.129 0.000 2.240 76 L HA 0.047 4.387 4.340 0.000 0.000 0.211 76 L C 1.818 178.640 176.870 -0.080 0.000 1.106 76 L CA 0.667 55.437 54.840 -0.116 0.000 0.793 76 L CB -0.541 41.436 42.059 -0.137 0.000 0.927 76 L HN 0.565 nan 8.230 nan 0.000 0.446 77 G N 1.371 110.130 108.800 -0.068 0.000 2.356 77 G HA2 -0.306 3.654 3.960 0.000 0.000 0.296 77 G HA3 -0.306 3.654 3.960 0.000 0.000 0.296 77 G C 0.187 175.063 174.900 -0.041 0.000 1.022 77 G CA 0.505 45.577 45.100 -0.048 0.000 0.961 77 G HN 0.427 nan 8.290 nan 0.000 0.510 78 R N -0.794 119.679 120.500 -0.045 0.000 2.664 78 R HA 0.373 4.713 4.340 0.000 0.000 0.266 78 R C -2.726 173.554 176.300 -0.033 0.000 1.046 78 R CA -1.481 54.597 56.100 -0.038 0.000 0.885 78 R CB 1.842 32.112 30.300 -0.049 0.000 1.254 78 R HN 0.080 nan 8.270 nan 0.000 0.465 79 P HA 0.184 nan 4.420 nan 0.000 0.276 79 P C -0.919 176.382 177.300 0.001 0.000 1.253 79 P CA -0.261 62.844 63.100 0.008 0.000 0.766 79 P CB 1.133 32.848 31.700 0.024 0.000 0.845 80 A N 3.558 126.380 122.820 0.004 0.000 2.454 80 A HA 0.502 4.822 4.320 0.000 0.000 0.260 80 A C 0.636 178.257 177.584 0.060 0.000 1.106 80 A CA -0.197 51.815 52.037 -0.041 0.000 0.780 80 A CB -0.141 18.798 19.000 -0.102 0.000 1.044 80 A HN 0.691 nan 8.150 nan 0.000 0.498 81 A N 2.144 124.979 122.820 0.024 0.000 2.279 81 A HA 0.526 4.846 4.320 0.000 0.000 0.303 81 A C 1.295 178.963 177.584 0.139 0.000 1.108 81 A CA 0.114 52.212 52.037 0.102 0.000 0.830 81 A CB 0.649 19.683 19.000 0.058 0.000 1.106 81 A HN 1.765 nan 8.150 nan 0.000 0.493 82 V N 2.165 122.238 119.914 0.265 0.000 2.469 82 V HA -0.134 3.986 4.120 0.000 0.000 0.251 82 V C 2.126 178.339 176.094 0.198 0.000 1.064 82 V CA 3.020 65.509 62.300 0.314 0.000 1.066 82 V CB -0.931 31.095 31.823 0.339 0.000 0.667 82 V HN 1.109 nan 8.190 nan 0.000 0.461 83 G N -0.787 108.079 108.800 0.111 0.000 2.479 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 83 G C 1.216 176.114 174.900 -0.003 0.000 1.115 83 G CA 0.889 46.022 45.100 0.056 0.000 0.757 83 G HN 0.596 nan 8.290 nan 0.000 0.560 84 D N 0.185 120.542 120.400 -0.072 0.000 2.097 84 D HA -0.101 4.539 4.640 0.000 0.000 0.197 84 D C 2.066 178.197 176.300 -0.281 0.000 0.984 84 D CA 0.858 54.718 54.000 -0.234 0.000 0.826 84 D CB -0.319 40.235 40.800 -0.410 0.000 0.973 84 D HN 0.433 nan 8.370 nan 0.000 0.460 85 Y N 1.625 121.821 120.300 -0.174 0.000 2.165 85 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 85 Y C 2.800 178.682 175.900 -0.031 0.000 1.155 85 Y CA 1.269 59.295 58.100 -0.124 0.000 1.164 85 Y CB -0.921 37.443 38.460 -0.161 0.000 0.978 85 Y HN -0.070 nan 8.280 nan 0.000 0.513 86 T N -0.034 114.599 114.554 0.132 0.000 2.684 86 T HA -0.215 4.135 4.350 0.000 0.000 0.267 86 T C 1.959 176.686 174.700 0.046 0.000 1.036 86 T CA 1.704 63.857 62.100 0.089 0.000 1.148 86 T CB -0.231 68.681 68.868 0.073 0.000 0.863 86 T HN 0.310 nan 8.240 nan 0.000 0.436 87 R N 0.328 120.834 120.500 0.010 0.000 2.075 87 R HA 0.096 4.436 4.340 0.000 0.000 0.232 87 R C 2.534 178.843 176.300 0.015 0.000 1.126 87 R CA 0.933 57.033 56.100 0.000 0.000 0.963 87 R CB -0.506 29.779 30.300 -0.026 0.000 0.858 87 R HN 0.363 nan 8.270 nan 0.000 0.435 88 L N -0.464 120.754 121.223 -0.009 0.000 2.131 88 L HA -0.104 4.236 4.340 0.000 0.000 0.210 88 L C 2.494 179.441 176.870 0.129 0.000 1.092 88 L CA 1.347 56.232 54.840 0.075 0.000 0.759 88 L CB -0.654 41.370 42.059 -0.057 0.000 0.903 88 L HN 0.370 nan 8.230 nan 0.000 0.435 89 G N -0.584 108.258 108.800 0.070 0.000 2.403 89 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 89 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 89 G C 1.783 176.669 174.900 -0.023 0.000 1.154 89 G CA 0.674 45.789 45.100 0.026 0.000 0.784 89 G HN 0.443 nan 8.290 nan 0.000 0.538 90 A N 0.899 123.723 122.820 0.006 0.000 1.933 90 A HA -0.001 4.319 4.320 0.000 0.000 0.218 90 A C 2.141 179.721 177.584 -0.007 0.000 1.175 90 A CA 1.858 53.894 52.037 -0.001 0.000 0.628 90 A CB -0.320 18.689 19.000 0.015 0.000 0.814 90 A HN 0.457 nan 8.150 nan 0.000 0.444 91 E N -0.250 119.958 120.200 0.014 0.000 2.047 91 E HA -0.143 4.207 4.350 0.000 0.000 0.191 91 E C 1.903 178.448 176.600 -0.091 0.000 0.987 91 E CA 1.232 57.636 56.400 0.007 0.000 0.799 91 E CB -0.318 29.449 29.700 0.111 0.000 0.752 91 E HN 0.689 nan 8.360 nan 0.000 0.449 92 I N 1.112 121.581 120.570 -0.167 0.000 2.208 92 I HA -0.225 3.946 4.170 0.000 0.000 0.245 92 I C 2.561 178.593 176.117 -0.142 0.000 1.097 92 I CA 1.296 62.404 61.300 -0.321 0.000 1.363 92 I CB -0.598 37.072 38.000 -0.550 0.000 1.051 92 I HN 0.184 nan 8.210 nan 0.000 0.413 93 G N 1.293 110.024 108.800 -0.116 0.000 2.448 93 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 93 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 93 G C 1.699 176.675 174.900 0.128 0.000 1.127 93 G CA 0.871 45.960 45.100 -0.019 0.000 0.766 93 G HN 0.520 nan 8.290 nan 0.000 0.552 94 R N -0.860 119.662 120.500 0.037 0.000 2.307 94 R HA 0.336 4.676 4.340 0.000 0.000 0.200 94 R C 1.976 178.269 176.300 -0.012 0.000 0.893 94 R CA -0.171 55.947 56.100 0.030 0.000 1.042 94 R CB 0.020 30.331 30.300 0.020 0.000 1.059 94 R HN 0.157 nan 8.270 nan 0.000 0.530 95 R N 0.879 121.348 120.500 -0.051 0.000 2.312 95 R HA 0.244 4.585 4.340 0.000 0.000 0.205 95 R C -0.196 176.031 176.300 -0.121 0.000 0.904 95 R CA -0.085 55.958 56.100 -0.095 0.000 1.052 95 R CB 0.988 31.202 30.300 -0.143 0.000 1.014 95 R HN -0.059 nan 8.270 nan 0.000 0.503 96 V N 2.366 122.216 119.914 -0.106 0.000 2.488 96 V HA -0.008 4.112 4.120 0.000 0.000 0.277 96 V C 0.127 176.052 176.094 -0.281 0.000 1.046 96 V CA -0.305 61.881 62.300 -0.190 0.000 0.986 96 V CB 1.272 32.970 31.823 -0.208 0.000 0.989 96 V HN 0.037 nan 8.190 nan 0.000 0.475 97 D N 5.483 125.723 120.400 -0.267 0.000 2.517 97 D HA 0.137 4.777 4.640 0.000 0.000 0.220 97 D C 0.969 177.029 176.300 -0.399 0.000 1.158 97 D CA -0.248 53.606 54.000 -0.243 0.000 0.992 97 D CB 0.699 41.419 40.800 -0.132 0.000 1.058 97 D HN 0.332 nan 8.370 nan 0.000 0.516 98 M N 1.887 121.116 119.600 -0.617 0.000 2.394 98 M HA -0.074 4.406 4.480 0.000 0.000 0.264 98 M C 1.937 177.515 176.300 -1.204 0.000 1.073 98 M CA 0.411 55.105 55.300 -1.010 0.000 1.111 98 M CB -0.366 31.566 32.600 -1.114 0.000 1.401 98 M HN 0.196 nan 8.290 nan 0.000 0.448 99 V N 0.127 119.654 119.914 -0.646 0.000 2.343 99 V HA -0.268 3.852 4.120 0.000 0.000 0.247 99 V C 2.210 178.091 176.094 -0.355 0.000 1.051 99 V CA 1.581 63.608 62.300 -0.455 0.000 1.036 99 V CB -0.865 30.959 31.823 0.003 0.000 0.654 99 V HN 0.295 nan 8.190 nan 0.000 0.451 100 F N 0.340 120.118 119.950 -0.287 0.000 2.091 100 F HA -0.276 4.251 4.527 0.000 0.000 0.299 100 F C 2.079 177.757 175.800 -0.203 0.000 1.103 100 F CA 2.027 59.925 58.000 -0.171 0.000 1.228 100 F CB -0.546 38.373 39.000 -0.135 0.000 0.984 100 F HN 0.202 nan 8.300 nan 0.000 0.477 101 F N -0.273 119.371 119.950 -0.509 0.000 2.134 101 F HA -0.262 4.265 4.527 0.000 0.000 0.299 101 F C 2.025 177.504 175.800 -0.536 0.000 1.097 101 F CA 1.736 59.422 58.000 -0.523 0.000 1.264 101 F CB -0.756 37.888 39.000 -0.593 0.000 1.001 101 F HN 0.017 nan 8.300 nan 0.000 0.479 102 Y N -0.078 119.957 120.300 -0.443 0.000 2.200 102 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 102 Y C 2.424 177.915 175.900 -0.680 0.000 1.137 102 Y CA 1.084 58.684 58.100 -0.834 0.000 1.163 102 Y CB -1.614 35.698 38.460 -1.913 0.000 0.988 102 Y HN 0.074 nan 8.280 nan 0.000 0.518 103 N N -0.379 118.088 118.700 -0.389 0.000 2.142 103 N HA -0.172 4.568 4.740 0.000 0.000 0.186 103 N C 1.817 177.171 175.510 -0.260 0.000 1.023 103 N CA 1.057 54.024 53.050 -0.138 0.000 0.852 103 N CB -0.792 37.641 38.487 -0.090 0.000 0.998 103 N HN 0.328 nan 8.380 nan 0.000 0.424 104 F N 1.099 120.666 119.950 -0.638 0.000 2.084 104 F HA -0.099 4.428 4.527 -0.000 0.000 0.296 104 F C 2.155 177.713 175.800 -0.404 0.000 1.111 104 F CA 0.747 58.387 58.000 -0.601 0.000 1.224 104 F CB -0.419 38.051 39.000 -0.883 0.000 0.991 104 F HN -0.064 nan 8.300 nan 0.000 0.471 105 L N 0.367 121.417 121.223 -0.289 0.000 2.012 105 L HA -0.238 4.102 4.340 0.000 0.000 0.210 105 L C 2.728 179.497 176.870 -0.168 0.000 1.073 105 L CA 2.358 57.056 54.840 -0.237 0.000 0.748 105 L CB -1.050 40.861 42.059 -0.245 0.000 0.891 105 L HN 0.355 nan 8.230 nan 0.000 0.431 106 S N -1.710 113.923 115.700 -0.112 0.000 2.406 106 S HA -0.034 4.436 4.470 0.000 0.000 0.228 106 S C 2.065 176.622 174.600 -0.073 0.000 1.020 106 S CA 0.599 58.792 58.200 -0.012 0.000 0.965 106 S CB -1.306 62.001 63.200 0.177 0.000 0.798 106 S HN 0.450 nan 8.310 nan 0.000 0.488 107 G N 1.826 110.531 108.800 -0.158 0.000 2.443 107 G HA2 -0.085 3.875 3.960 0.000 0.000 0.219 107 G HA3 -0.085 3.875 3.960 0.000 0.000 0.219 107 G C 1.540 176.290 174.900 -0.251 0.000 1.131 107 G CA 0.059 45.043 45.100 -0.193 0.000 0.775 107 G HN 0.358 nan 8.290 nan 0.000 0.547 108 R N 0.233 120.530 120.500 -0.338 0.000 2.310 108 R HA 0.147 4.487 4.340 0.000 0.000 0.202 108 R C 0.553 176.763 176.300 -0.150 0.000 0.933 108 R CA -0.040 55.885 56.100 -0.292 0.000 1.054 108 R CB -0.155 29.907 30.300 -0.395 0.000 0.985 108 R HN 0.391 nan 8.270 nan 0.000 0.489 109 K N 0.184 120.520 120.400 -0.107 0.000 3.071 109 K HA -0.140 4.180 4.320 0.000 0.000 0.265 109 K C 0.143 176.725 176.600 -0.031 0.000 1.060 109 K CA 0.735 56.992 56.287 -0.050 0.000 0.767 109 K CB -0.625 31.850 32.500 -0.041 0.000 1.241 109 K HN 0.067 nan 8.250 nan 0.000 0.486 110 M N 0.392 119.971 119.600 -0.035 0.000 2.785 110 M HA 0.256 4.736 4.480 0.000 0.000 0.374 110 M C -0.125 176.195 176.300 0.033 0.000 1.221 110 M CA -0.181 55.119 55.300 -0.001 0.000 0.912 110 M CB 0.226 32.822 32.600 -0.008 0.000 1.355 110 M HN 0.111 nan 8.290 nan 0.000 0.513 111 I N 4.334 124.927 120.570 0.038 0.000 2.581 111 I HA 0.052 4.222 4.170 0.000 0.000 0.285 111 I C -1.443 174.728 176.117 0.089 0.000 1.129 111 I CA -1.110 60.236 61.300 0.077 0.000 1.397 111 I CB 0.135 38.180 38.000 0.074 0.000 1.399 111 I HN 0.046 nan 8.210 nan 0.000 0.537 112 P HA 0.157 nan 4.420 nan 0.000 0.271 112 P C -2.509 174.848 177.300 0.094 0.000 1.233 112 P CA -1.184 61.981 63.100 0.109 0.000 0.789 112 P CB -0.434 31.351 31.700 0.142 0.000 0.951 113 P HA 0.013 nan 4.420 nan 0.000 0.271 113 P C -0.668 176.673 177.300 0.068 0.000 1.218 113 P CA 0.027 63.170 63.100 0.072 0.000 0.780 113 P CB 0.200 31.931 31.700 0.052 0.000 0.901 114 Y N 2.197 122.458 120.300 -0.064 0.000 2.531 114 Y HA 0.148 4.698 4.550 0.000 0.000 0.347 114 Y C 0.154 175.964 175.900 -0.150 0.000 1.024 114 Y CA 0.408 58.432 58.100 -0.127 0.000 1.306 114 Y CB 0.039 38.456 38.460 -0.072 0.000 1.149 114 Y HN 0.250 nan 8.280 nan 0.000 0.527 115 S N 3.900 119.284 115.700 -0.527 0.000 2.621 115 S HA 0.602 5.072 4.470 0.000 0.000 0.302 115 S C 0.988 175.228 174.600 -0.601 0.000 1.093 115 S CA -0.367 57.580 58.200 -0.422 0.000 1.017 115 S CB 1.724 64.790 63.200 -0.223 0.000 1.077 115 S HN 0.844 nan 8.310 nan 0.000 0.517 116 A N 1.173 123.810 122.820 -0.306 0.000 1.948 116 A HA -0.167 4.153 4.320 0.000 0.000 0.220 116 A C 1.828 179.270 177.584 -0.238 0.000 1.177 116 A CA 2.158 54.045 52.037 -0.250 0.000 0.636 116 A CB -1.188 17.754 19.000 -0.096 0.000 0.815 116 A HN 0.991 nan 8.150 nan 0.000 0.449 117 Y N -1.438 118.724 120.300 -0.230 0.000 2.274 117 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 117 Y C 2.014 177.770 175.900 -0.240 0.000 1.145 117 Y CA 1.460 59.455 58.100 -0.176 0.000 1.203 117 Y CB -0.637 37.745 38.460 -0.130 0.000 0.984 117 Y HN 0.232 nan 8.280 nan 0.000 0.533 118 M N 0.872 119.775 119.600 -1.161 0.000 2.156 118 M HA -0.028 4.452 4.480 0.000 0.000 0.264 118 M C 2.630 178.683 176.300 -0.411 0.000 1.067 118 M CA 1.494 56.129 55.300 -1.108 0.000 1.131 118 M CB -0.466 31.212 32.600 -1.537 0.000 1.368 118 M HN 0.454 nan 8.290 nan 0.000 0.416 119 A N 0.753 123.225 122.820 -0.579 0.000 1.940 119 A HA -0.213 4.107 4.320 0.000 0.000 0.219 119 A C 2.181 179.741 177.584 -0.039 0.000 1.176 119 A CA 2.002 53.909 52.037 -0.217 0.000 0.631 119 A CB -0.701 18.138 19.000 -0.269 0.000 0.814 119 A HN 0.473 nan 8.150 nan 0.000 0.446 120 K N -0.821 119.543 120.400 -0.059 0.000 2.032 120 K HA -0.160 4.160 4.320 0.000 0.000 0.209 120 K C 1.890 178.535 176.600 0.075 0.000 1.048 120 K CA 1.652 57.950 56.287 0.020 0.000 0.927 120 K CB -0.287 32.235 32.500 0.036 0.000 0.712 120 K HN 0.339 nan 8.250 nan 0.000 0.441 121 L N 1.832 123.136 121.223 0.135 0.000 2.093 121 L HA -0.104 4.236 4.340 0.000 0.000 0.208 121 L C 1.589 178.563 176.870 0.173 0.000 1.085 121 L CA 1.699 56.653 54.840 0.190 0.000 0.755 121 L CB -0.679 41.587 42.059 0.345 0.000 0.904 121 L HN 0.217 nan 8.230 nan 0.000 0.435 122 N N -0.135 118.687 118.700 0.204 0.000 2.309 122 N HA -0.047 4.693 4.740 0.000 0.000 0.182 122 N C 1.658 177.232 175.510 0.106 0.000 1.018 122 N CA 1.159 54.320 53.050 0.185 0.000 0.876 122 N CB -0.147 38.489 38.487 0.248 0.000 0.972 122 N HN 0.499 nan 8.380 nan 0.000 0.434 123 A N 0.234 123.106 122.820 0.086 0.000 2.169 123 A HA 0.128 4.448 4.320 0.000 0.000 0.212 123 A C 0.967 178.574 177.584 0.039 0.000 1.153 123 A CA 0.022 52.091 52.037 0.052 0.000 0.756 123 A CB -0.140 18.885 19.000 0.042 0.000 0.813 123 A HN 0.145 nan 8.150 nan 0.000 0.471 124 L N 0.628 121.878 121.223 0.046 0.000 2.439 124 L HA 0.192 4.532 4.340 0.000 0.000 0.269 124 L C 0.541 177.425 176.870 0.024 0.000 1.179 124 L CA -0.576 54.282 54.840 0.030 0.000 0.828 124 L CB 0.467 42.544 42.059 0.030 0.000 1.106 124 L HN 0.308 nan 8.230 nan 0.000 0.467 125 R N 2.525 123.033 120.500 0.013 0.000 2.679 125 R HA 0.025 4.365 4.340 0.000 0.000 0.268 125 R C -1.532 174.774 176.300 0.010 0.000 1.044 125 R CA -1.221 54.885 56.100 0.010 0.000 1.105 125 R CB 0.021 30.324 30.300 0.005 0.000 0.989 125 R HN 0.380 nan 8.270 nan 0.000 0.447 126 P HA -0.226 nan 4.420 nan 0.000 0.216 126 P C 0.817 178.115 177.300 -0.003 0.000 1.150 126 P CA 1.594 64.701 63.100 0.012 0.000 0.843 126 P CB 0.111 31.823 31.700 0.019 0.000 0.787 127 A N -0.337 122.482 122.820 -0.001 0.000 2.024 127 A HA -0.191 4.129 4.320 0.000 0.000 0.220 127 A C 1.656 179.222 177.584 -0.029 0.000 1.164 127 A CA 1.897 53.930 52.037 -0.008 0.000 0.643 127 A CB -1.063 17.937 19.000 -0.000 0.000 0.806 127 A HN 0.119 nan 8.150 nan 0.000 0.451 128 D N -0.741 119.644 120.400 -0.026 0.000 2.349 128 D HA 0.159 4.799 4.640 0.000 0.000 0.214 128 D C 0.155 176.425 176.300 -0.050 0.000 1.063 128 D CA -0.010 53.968 54.000 -0.036 0.000 0.847 128 D CB 0.094 40.882 40.800 -0.019 0.000 0.933 128 D HN 0.127 nan 8.370 nan 0.000 0.513 129 V N 3.704 123.587 119.914 -0.053 0.000 2.509 129 V HA 0.008 4.128 4.120 0.000 0.000 0.297 129 V C -2.005 174.011 176.094 -0.129 0.000 1.014 129 V CA -0.689 61.574 62.300 -0.062 0.000 1.127 129 V CB 0.285 32.080 31.823 -0.047 0.000 0.925 129 V HN -0.014 nan 8.190 nan 0.000 0.480 130 P HA 0.324 nan 4.420 nan 0.000 0.276 130 P C -0.674 176.485 177.300 -0.235 0.000 1.235 130 P CA 0.041 63.054 63.100 -0.146 0.000 0.772 130 P CB 1.042 32.695 31.700 -0.079 0.000 0.871 131 V N 0.632 120.319 119.914 -0.378 0.000 3.001 131 V HA 0.727 4.847 4.120 0.000 0.000 0.314 131 V C -0.467 175.410 176.094 -0.362 0.000 1.099 131 V CA -0.950 61.012 62.300 -0.562 0.000 0.989 131 V CB 2.596 33.536 31.823 -1.471 0.000 1.040 131 V HN 0.244 nan 8.190 nan 0.000 0.434 132 K N 0.000 120.288 120.400 -0.187 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.289 56.287 0.004 0.000 0.838 132 K CB 0.000 32.514 32.500 0.024 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543