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 2iqj_1_A DATA FIRST_RESID 11 DATA SEQUENCE RYQAVLANLL LEEDNKFCAD CQSKGPRWAS WNIGVFICIR CAGIHRNLGV DATA SEQUENCE HISRVKSVNL DQWTQEQIQC MQEMGNGKAN RLYEAYLPET FRRPQIDPAV DATA SEQUENCE EGFIRDKYEK KKYMDRSL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.039 176.300 -0.435 0.000 0.893 11 R CA 0.000 55.865 56.100 -0.391 0.000 0.921 11 R CB 0.000 29.917 30.300 -0.638 0.000 0.687 12 Y N 1.954 122.222 120.300 -0.053 0.000 2.531 12 Y HA 0.173 4.721 4.550 -0.003 0.000 0.249 12 Y C 2.360 178.166 175.900 -0.156 0.000 1.168 12 Y CA 0.442 58.483 58.100 -0.098 0.000 1.226 12 Y CB 0.808 39.207 38.460 -0.101 0.000 1.177 12 Y HN 0.281 nan 8.280 nan 0.000 0.527 13 Q N 0.078 119.863 119.800 -0.024 0.000 2.135 13 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 13 Q C 2.639 178.591 176.000 -0.080 0.000 0.981 13 Q CA 1.284 57.040 55.803 -0.078 0.000 0.856 13 Q CB -0.894 27.805 28.738 -0.067 0.000 0.902 13 Q HN 0.671 nan 8.270 nan 0.000 0.425 14 A N 0.403 123.193 122.820 -0.050 0.000 1.877 14 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 14 A C 2.447 180.003 177.584 -0.047 0.000 1.186 14 A CA 1.782 53.791 52.037 -0.046 0.000 0.620 14 A CB -0.843 18.140 19.000 -0.029 0.000 0.822 14 A HN 0.391 nan 8.150 nan 0.000 0.443 15 V N 0.109 120.009 119.914 -0.023 0.000 2.332 15 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 15 V C 2.576 178.620 176.094 -0.084 0.000 1.055 15 V CA 2.012 64.292 62.300 -0.033 0.000 1.038 15 V CB -0.808 31.015 31.823 -0.000 0.000 0.651 15 V HN 0.557 nan 8.190 nan 0.000 0.450 16 L N -0.097 121.042 121.223 -0.140 0.000 2.046 16 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 16 L C 2.747 179.504 176.870 -0.188 0.000 1.077 16 L CA 1.491 56.213 54.840 -0.196 0.000 0.747 16 L CB -0.782 41.080 42.059 -0.329 0.000 0.896 16 L HN 0.367 nan 8.230 nan 0.000 0.432 17 A N 0.395 123.122 122.820 -0.155 0.000 1.883 17 A HA -0.302 4.016 4.320 -0.003 0.000 0.217 17 A C 2.045 179.547 177.584 -0.135 0.000 1.186 17 A CA 2.413 54.362 52.037 -0.147 0.000 0.624 17 A CB -0.830 18.106 19.000 -0.106 0.000 0.822 17 A HN 0.489 nan 8.150 nan 0.000 0.444 18 N N -0.298 118.344 118.700 -0.098 0.000 2.223 18 N HA -0.055 4.683 4.740 -0.003 0.000 0.185 18 N C 1.510 176.974 175.510 -0.077 0.000 1.016 18 N CA 1.296 54.302 53.050 -0.074 0.000 0.863 18 N CB -0.338 38.122 38.487 -0.046 0.000 0.983 18 N HN 0.489 nan 8.380 nan 0.000 0.429 19 L N -0.165 121.007 121.223 -0.085 0.000 2.156 19 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 19 L C 1.762 178.503 176.870 -0.215 0.000 1.095 19 L CA 0.582 55.386 54.840 -0.060 0.000 0.770 19 L CB -0.253 41.849 42.059 0.072 0.000 0.914 19 L HN 0.254 nan 8.230 nan 0.000 0.439 20 L N -0.391 120.622 121.223 -0.351 0.000 2.551 20 L HA -0.109 4.229 4.340 -0.003 0.000 0.228 20 L C 2.067 178.788 176.870 -0.249 0.000 1.153 20 L CA 0.377 54.950 54.840 -0.445 0.000 0.851 20 L CB -0.111 41.674 42.059 -0.457 0.000 0.959 20 L HN 0.340 nan 8.230 nan 0.000 0.451 21 L N -0.810 120.316 121.223 -0.161 0.000 2.341 21 L HA 0.013 4.351 4.340 -0.003 0.000 0.214 21 L C 0.840 177.672 176.870 -0.063 0.000 1.115 21 L CA 0.136 54.915 54.840 -0.101 0.000 0.820 21 L CB -0.122 41.894 42.059 -0.072 0.000 0.944 21 L HN 0.227 nan 8.230 nan 0.000 0.452 22 E N 1.088 121.257 120.200 -0.051 0.000 2.465 22 E HA -0.096 4.252 4.350 -0.003 0.000 0.260 22 E C 0.632 177.244 176.600 0.021 0.000 0.980 22 E CA -0.331 56.069 56.400 0.001 0.000 0.927 22 E CB 0.713 30.431 29.700 0.030 0.000 0.934 22 E HN 0.138 nan 8.360 nan 0.000 0.459 23 E N 2.873 123.107 120.200 0.056 0.000 2.070 23 E HA -0.215 4.133 4.350 -0.003 0.000 0.197 23 E C 1.153 177.874 176.600 0.201 0.000 1.004 23 E CA 1.216 57.683 56.400 0.111 0.000 0.805 23 E CB -0.065 29.704 29.700 0.115 0.000 0.744 23 E HN 0.505 nan 8.360 nan 0.000 0.451 24 D N 0.711 121.217 120.400 0.175 0.000 2.221 24 D HA -0.114 4.524 4.640 -0.003 0.000 0.204 24 D C 1.091 177.537 176.300 0.244 0.000 0.982 24 D CA 0.651 54.783 54.000 0.220 0.000 0.857 24 D CB -0.250 40.648 40.800 0.163 0.000 0.934 24 D HN 0.114 nan 8.370 nan 0.000 0.475 25 N N 0.232 119.019 118.700 0.145 0.000 2.336 25 N HA 0.014 4.752 4.740 -0.003 0.000 0.189 25 N C 0.902 176.367 175.510 -0.075 0.000 1.113 25 N CA 0.140 53.231 53.050 0.068 0.000 0.858 25 N CB 0.355 38.814 38.487 -0.047 0.000 0.970 25 N HN 0.234 nan 8.380 nan 0.000 0.471 26 K N -0.295 120.053 120.400 -0.086 0.000 2.444 26 K HA 0.152 4.470 4.320 -0.003 0.000 0.193 26 K C -0.557 175.601 176.600 -0.736 0.000 1.024 26 K CA 0.387 56.431 56.287 -0.404 0.000 1.077 26 K CB 0.281 32.490 32.500 -0.485 0.000 0.833 26 K HN -0.011 nan 8.250 nan 0.000 0.517 27 F N -0.845 119.134 119.950 0.048 0.000 2.578 27 F HA 0.194 4.719 4.527 -0.004 0.000 0.311 27 F C 0.054 175.923 175.800 0.115 0.000 1.094 27 F CA -1.550 56.495 58.000 0.075 0.000 0.923 27 F CB 0.718 39.762 39.000 0.072 0.000 1.230 27 F HN -0.192 nan 8.300 nan 0.000 0.450 28 C N 2.575 122.050 119.300 0.290 0.000 2.596 28 C HA 0.389 4.847 4.460 -0.003 0.000 0.414 28 C C 1.786 176.939 174.990 0.272 0.000 1.396 28 C CA 0.369 59.540 59.018 0.254 0.000 1.698 28 C CB -0.671 27.200 27.740 0.218 0.000 2.572 28 C HN 1.010 nan 8.230 nan 0.000 0.604 29 A N 3.831 126.808 122.820 0.261 0.000 1.978 29 A HA -0.106 4.212 4.320 -0.003 0.000 0.220 29 A C 1.877 179.629 177.584 0.279 0.000 1.170 29 A CA 2.220 54.413 52.037 0.259 0.000 0.636 29 A CB -0.265 18.882 19.000 0.245 0.000 0.810 29 A HN 0.949 nan 8.150 nan 0.000 0.448 30 D N -1.421 119.161 120.400 0.303 0.000 2.369 30 D HA -0.015 4.623 4.640 -0.003 0.000 0.231 30 D C 1.916 178.453 176.300 0.395 0.000 0.967 30 D CA 1.474 55.696 54.000 0.371 0.000 0.905 30 D CB -0.394 40.623 40.800 0.362 0.000 1.044 30 D HN 0.627 nan 8.370 nan 0.000 0.487 31 C N -0.420 119.049 119.300 0.282 0.000 3.070 31 C HA 0.347 4.805 4.460 -0.003 0.000 0.280 31 C C 1.009 176.102 174.990 0.172 0.000 1.264 31 C CA -0.219 58.925 59.018 0.210 0.000 1.690 31 C CB -0.343 27.502 27.740 0.174 0.000 2.049 31 C HN 0.275 nan 8.230 nan 0.000 0.636 32 Q N 1.548 121.473 119.800 0.210 0.000 2.452 32 Q HA -0.196 4.142 4.340 -0.003 0.000 0.248 32 Q C 0.496 176.677 176.000 0.301 0.000 0.874 32 Q CA 0.803 56.750 55.803 0.239 0.000 1.208 32 Q CB -1.936 26.867 28.738 0.108 0.000 1.569 32 Q HN 1.005 nan 8.270 nan 0.000 0.579 33 S N 0.935 116.772 115.700 0.229 0.000 2.568 33 S HA 0.264 4.732 4.470 -0.003 0.000 0.282 33 S C 0.336 175.051 174.600 0.191 0.000 1.338 33 S CA -0.475 57.843 58.200 0.196 0.000 1.045 33 S CB 1.049 64.328 63.200 0.133 0.000 0.873 33 S HN 0.280 nan 8.310 nan 0.000 0.516 34 K N 0.843 121.314 120.400 0.118 0.000 2.185 34 K HA 0.466 4.784 4.320 -0.003 0.000 0.271 34 K C 0.679 177.223 176.600 -0.093 0.000 1.013 34 K CA -0.030 56.210 56.287 -0.079 0.000 0.943 34 K CB 0.082 32.505 32.500 -0.127 0.000 0.998 34 K HN 1.509 nan 8.250 nan 0.000 0.468 35 G N 2.876 111.556 108.800 -0.200 0.000 2.353 35 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.294 35 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.294 35 G C -2.152 172.729 174.900 -0.031 0.000 1.077 35 G CA -0.421 44.599 45.100 -0.133 0.000 1.098 35 G HN 0.614 nan 8.290 nan 0.000 0.511 36 P HA 0.250 nan 4.420 nan 0.000 0.268 36 P C 0.324 177.696 177.300 0.119 0.000 1.204 36 P CA -0.071 63.104 63.100 0.125 0.000 0.768 36 P CB 0.904 32.715 31.700 0.185 0.000 0.842 37 R N 1.435 122.071 120.500 0.227 0.000 2.629 37 R HA 0.225 4.563 4.340 -0.003 0.000 0.386 37 R C -0.605 175.711 176.300 0.026 0.000 1.071 37 R CA -0.027 56.136 56.100 0.106 0.000 1.104 37 R CB -0.026 30.292 30.300 0.030 0.000 1.370 37 R HN 0.528 nan 8.270 nan 0.000 0.574 38 W N -0.053 121.371 121.300 0.208 0.000 2.992 38 W HA 0.706 5.365 4.660 -0.003 0.000 0.342 38 W C -0.658 176.012 176.519 0.252 0.000 1.176 38 W CA -0.715 56.757 57.345 0.212 0.000 1.118 38 W CB 1.404 30.929 29.460 0.108 0.000 1.457 38 W HN -0.051 nan 8.180 nan 0.000 0.573 39 A N 0.771 123.846 122.820 0.424 0.000 2.574 39 A HA 0.595 4.913 4.320 -0.003 0.000 0.297 39 A C -1.416 176.186 177.584 0.030 0.000 1.062 39 A CA -0.637 51.511 52.037 0.186 0.000 0.686 39 A CB 1.634 20.783 19.000 0.248 0.000 1.285 39 A HN 0.395 nan 8.150 nan 0.000 0.403 40 S N 2.544 118.125 115.700 -0.199 0.000 2.404 40 S HA 0.382 4.850 4.470 -0.003 0.000 0.309 40 S C 0.815 175.290 174.600 -0.209 0.000 1.076 40 S CA -0.323 57.693 58.200 -0.307 0.000 1.095 40 S CB -0.094 62.808 63.200 -0.496 0.000 0.972 40 S HN 0.977 nan 8.310 nan 0.000 0.484 41 W N 6.659 127.859 121.300 -0.166 0.000 2.576 41 W HA -0.019 4.640 4.660 -0.002 0.000 0.270 41 W C 1.246 177.710 176.519 -0.091 0.000 1.255 41 W CA 0.733 58.013 57.345 -0.108 0.000 1.314 41 W CB -0.843 28.531 29.460 -0.143 0.000 1.101 41 W HN 0.768 nan 8.180 nan 0.000 0.595 42 N N 2.180 120.455 118.700 -0.708 0.000 2.300 42 N HA -0.156 4.583 4.740 -0.003 0.000 0.179 42 N C 1.589 176.964 175.510 -0.224 0.000 1.016 42 N CA 1.358 54.089 53.050 -0.532 0.000 0.876 42 N CB -1.071 36.904 38.487 -0.853 0.000 0.979 42 N HN 0.280 nan 8.380 nan 0.000 0.432 43 I N -0.033 120.379 120.570 -0.264 0.000 2.277 43 I HA 0.036 4.204 4.170 -0.003 0.000 0.243 43 I C 1.305 177.396 176.117 -0.043 0.000 1.094 43 I CA 1.247 62.447 61.300 -0.165 0.000 1.393 43 I CB -0.463 37.298 38.000 -0.397 0.000 1.078 43 I HN 0.401 nan 8.210 nan 0.000 0.417 44 G N 1.536 110.287 108.800 -0.082 0.000 2.173 44 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.174 44 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.174 44 G C -0.009 174.830 174.900 -0.102 0.000 1.025 44 G CA -0.041 45.032 45.100 -0.045 0.000 0.706 44 G HN 0.323 nan 8.290 nan 0.000 0.499 45 V N -2.510 117.305 119.914 -0.164 0.000 2.628 45 V HA 0.900 5.018 4.120 -0.003 0.000 0.306 45 V C 0.043 176.024 176.094 -0.188 0.000 1.045 45 V CA -1.939 60.298 62.300 -0.105 0.000 0.905 45 V CB 1.558 33.365 31.823 -0.026 0.000 0.997 45 V HN 0.234 nan 8.190 nan 0.000 0.436 46 F N 4.922 124.922 119.950 0.082 0.000 2.411 46 F HA 0.773 5.298 4.527 -0.003 0.000 0.350 46 F C 0.403 176.259 175.800 0.094 0.000 1.114 46 F CA -0.546 57.511 58.000 0.095 0.000 1.135 46 F CB 1.370 40.421 39.000 0.085 0.000 1.120 46 F HN 0.660 nan 8.300 nan 0.000 0.495 47 I N 0.745 121.486 120.570 0.284 0.000 2.969 47 I HA 0.658 4.826 4.170 -0.003 0.000 0.307 47 I C -0.295 175.972 176.117 0.251 0.000 1.149 47 I CA -1.223 60.195 61.300 0.197 0.000 1.008 47 I CB 1.600 39.613 38.000 0.022 0.000 1.232 47 I HN 0.635 nan 8.210 nan 0.000 0.435 48 C N 2.533 121.948 119.300 0.191 0.000 2.639 48 C HA 0.384 4.842 4.460 -0.003 0.000 0.360 48 C C 1.872 176.889 174.990 0.046 0.000 1.351 48 C CA -0.445 58.678 59.018 0.174 0.000 2.408 48 C CB 0.732 28.550 27.740 0.129 0.000 2.517 48 C HN 1.021 nan 8.230 nan 0.000 0.696 49 I N 0.704 121.249 120.570 -0.041 0.000 2.286 49 I HA -0.131 4.037 4.170 -0.003 0.000 0.248 49 I C 2.801 178.722 176.117 -0.328 0.000 1.115 49 I CA 1.336 62.355 61.300 -0.469 0.000 1.392 49 I CB -0.503 37.324 38.000 -0.290 0.000 1.065 49 I HN 0.848 nan 8.210 nan 0.000 0.418 50 R N 0.644 121.071 120.500 -0.123 0.000 2.066 50 R HA -0.175 4.163 4.340 -0.003 0.000 0.232 50 R C 2.214 178.493 176.300 -0.035 0.000 1.131 50 R CA 2.336 58.395 56.100 -0.068 0.000 0.955 50 R CB -1.066 29.231 30.300 -0.005 0.000 0.851 50 R HN 0.458 nan 8.270 nan 0.000 0.432 51 C N 0.453 119.766 119.300 0.022 0.000 2.446 51 C HA 0.142 4.600 4.460 -0.003 0.000 0.279 51 C C 2.887 177.949 174.990 0.119 0.000 1.366 51 C CA 0.477 59.564 59.018 0.115 0.000 1.763 51 C CB -0.948 26.906 27.740 0.190 0.000 1.929 51 C HN 0.611 nan 8.230 nan 0.000 0.509 52 A N 1.204 123.989 122.820 -0.057 0.000 1.933 52 A HA 0.036 4.354 4.320 -0.003 0.000 0.218 52 A C 2.399 179.904 177.584 -0.132 0.000 1.175 52 A CA 2.066 54.018 52.037 -0.142 0.000 0.628 52 A CB -1.188 17.591 19.000 -0.367 0.000 0.814 52 A HN 0.533 nan 8.150 nan 0.000 0.444 53 G N 0.086 108.777 108.800 -0.183 0.000 2.440 53 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.218 53 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.218 53 G C 1.524 176.394 174.900 -0.050 0.000 1.154 53 G CA 1.183 46.204 45.100 -0.132 0.000 0.767 53 G HN 0.491 nan 8.290 nan 0.000 0.552 54 I N -0.283 120.281 120.570 -0.010 0.000 2.179 54 I HA -0.170 3.998 4.170 -0.003 0.000 0.242 54 I C 2.585 178.682 176.117 -0.034 0.000 1.088 54 I CA 1.050 62.346 61.300 -0.007 0.000 1.357 54 I CB -0.400 37.609 38.000 0.015 0.000 1.051 54 I HN 0.197 nan 8.210 nan 0.000 0.409 55 H N 0.467 119.486 119.070 -0.084 0.000 2.319 55 H HA -0.225 4.329 4.556 -0.002 0.000 0.297 55 H C 2.432 177.688 175.328 -0.121 0.000 1.097 55 H CA 1.905 57.875 56.048 -0.130 0.000 1.285 55 H CB -0.189 29.472 29.762 -0.169 0.000 1.368 55 H HN 0.266 nan 8.280 nan 0.000 0.495 56 R N 0.759 121.274 120.500 0.025 0.000 2.103 56 R HA -0.144 4.194 4.340 -0.003 0.000 0.242 56 R C 1.714 178.001 176.300 -0.022 0.000 1.142 56 R CA 1.724 57.816 56.100 -0.013 0.000 0.960 56 R CB 0.047 30.330 30.300 -0.027 0.000 0.858 56 R HN 0.270 nan 8.270 nan 0.000 0.439 57 N N 0.441 119.124 118.700 -0.027 0.000 2.494 57 N HA -0.067 4.671 4.740 -0.003 0.000 0.182 57 N C 1.574 177.068 175.510 -0.027 0.000 1.076 57 N CA 0.643 53.680 53.050 -0.022 0.000 0.908 57 N CB 0.014 38.488 38.487 -0.021 0.000 0.967 57 N HN 0.311 nan 8.380 nan 0.000 0.449 58 L N -0.268 120.915 121.223 -0.067 0.000 2.141 58 L HA 0.050 4.388 4.340 -0.003 0.000 0.209 58 L C 1.040 177.877 176.870 -0.055 0.000 1.094 58 L CA 0.570 55.351 54.840 -0.098 0.000 0.763 58 L CB -0.652 41.285 42.059 -0.203 0.000 0.908 58 L HN 0.171 nan 8.230 nan 0.000 0.437 59 G N -1.098 107.686 108.800 -0.027 0.000 2.617 59 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.686 59 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.686 59 G C 0.115 175.019 174.900 0.007 0.000 1.214 59 G CA -0.431 44.723 45.100 0.089 0.000 0.796 59 G HN 0.012 nan 8.290 nan 0.000 0.654 60 V N -0.899 119.059 119.914 0.073 0.000 3.141 60 V HA -0.003 4.115 4.120 -0.003 0.000 0.265 60 V C 2.295 178.381 176.094 -0.013 0.000 1.126 60 V CA 2.290 64.579 62.300 -0.018 0.000 1.141 60 V CB -0.909 30.912 31.823 -0.004 0.000 0.743 60 V HN 1.252 nan 8.190 nan 0.000 0.492 61 H N 0.371 119.390 119.070 -0.085 0.000 2.491 61 H HA 0.064 4.619 4.556 -0.003 0.000 0.290 61 H C 1.821 177.092 175.328 -0.095 0.000 1.050 61 H CA 1.869 57.870 56.048 -0.079 0.000 1.309 61 H CB -0.250 29.481 29.762 -0.052 0.000 1.392 61 H HN 0.522 nan 8.280 nan 0.000 0.554 62 I N -0.384 119.869 120.570 -0.528 0.000 2.947 62 I HA 0.061 4.229 4.170 -0.003 0.000 0.263 62 I C 0.519 176.435 176.117 -0.334 0.000 1.130 62 I CA 0.270 61.304 61.300 -0.442 0.000 1.448 62 I CB 0.473 38.162 38.000 -0.518 0.000 1.222 62 I HN 0.094 nan 8.210 nan 0.000 0.453 63 S N 0.553 116.067 115.700 -0.309 0.000 2.548 63 S HA 0.550 5.018 4.470 -0.003 0.000 0.276 63 S C -0.977 173.444 174.600 -0.298 0.000 1.129 63 S CA -0.657 57.366 58.200 -0.295 0.000 0.931 63 S CB 1.253 64.369 63.200 -0.140 0.000 1.068 63 S HN 0.103 nan 8.310 nan 0.000 0.480 64 R N 2.845 123.063 120.500 -0.471 0.000 2.388 64 R HA 0.553 4.891 4.340 -0.003 0.000 0.314 64 R C -1.379 174.688 176.300 -0.389 0.000 0.959 64 R CA -0.597 55.219 56.100 -0.474 0.000 0.851 64 R CB 1.839 31.646 30.300 -0.820 0.000 1.168 64 R HN 0.403 nan 8.270 nan 0.000 0.472 65 V N 3.987 123.836 119.914 -0.108 0.000 2.394 65 V HA 0.373 4.491 4.120 -0.003 0.000 0.282 65 V C 0.009 176.189 176.094 0.143 0.000 1.031 65 V CA -0.477 61.837 62.300 0.023 0.000 0.881 65 V CB 1.548 33.407 31.823 0.058 0.000 0.982 65 V HN 0.639 nan 8.190 nan 0.000 0.451 66 K N 2.032 122.523 120.400 0.152 0.000 2.385 66 K HA 0.555 4.874 4.320 -0.003 0.000 0.248 66 K C -0.475 176.199 176.600 0.124 0.000 0.955 66 K CA -0.580 55.731 56.287 0.040 0.000 0.816 66 K CB 2.209 34.412 32.500 -0.496 0.000 1.250 66 K HN 0.628 nan 8.250 nan 0.000 0.434 67 S N 0.864 116.397 115.700 -0.278 0.000 2.523 67 S HA 0.066 4.534 4.470 -0.003 0.000 0.275 67 S C 1.257 175.847 174.600 -0.017 0.000 1.281 67 S CA -0.626 57.091 58.200 -0.804 0.000 1.050 67 S CB 0.844 63.308 63.200 -1.226 0.000 0.937 67 S HN 0.407 nan 8.310 nan 0.000 0.492 68 V N 4.560 124.471 119.914 -0.006 0.000 2.490 68 V HA -0.170 3.948 4.120 -0.003 0.000 0.250 68 V C 1.823 177.915 176.094 -0.004 0.000 1.061 68 V CA 2.354 64.710 62.300 0.093 0.000 1.064 68 V CB -0.985 30.838 31.823 -0.000 0.000 0.670 68 V HN 1.003 nan 8.190 nan 0.000 0.461 69 N N -1.402 117.240 118.700 -0.097 0.000 2.257 69 N HA 0.106 4.844 4.740 -0.003 0.000 0.200 69 N C 1.248 176.727 175.510 -0.050 0.000 1.163 69 N CA 0.299 53.306 53.050 -0.071 0.000 0.891 69 N CB -0.003 38.432 38.487 -0.087 0.000 1.067 69 N HN 0.369 nan 8.380 nan 0.000 0.497 70 L N -0.542 120.624 121.223 -0.095 0.000 2.470 70 L HA 0.271 4.609 4.340 -0.003 0.000 0.219 70 L C -0.065 176.797 176.870 -0.013 0.000 1.071 70 L CA 0.275 55.079 54.840 -0.060 0.000 0.850 70 L CB 0.017 42.020 42.059 -0.094 0.000 1.040 70 L HN 0.094 nan 8.230 nan 0.000 0.475 71 D N 0.785 121.189 120.400 0.008 0.000 2.283 71 D HA 0.175 4.813 4.640 -0.003 0.000 0.248 71 D C -0.166 176.223 176.300 0.148 0.000 1.072 71 D CA -0.070 53.940 54.000 0.016 0.000 0.929 71 D CB 1.226 41.951 40.800 -0.125 0.000 1.182 71 D HN 0.074 nan 8.370 nan 0.000 0.433 72 Q N 0.841 120.682 119.800 0.069 0.000 2.288 72 Q HA 0.229 4.567 4.340 -0.003 0.000 0.254 72 Q C -0.813 175.244 176.000 0.095 0.000 0.932 72 Q CA -0.277 55.610 55.803 0.140 0.000 0.902 72 Q CB 1.228 30.002 28.738 0.060 0.000 1.203 72 Q HN 0.295 nan 8.270 nan 0.000 0.415 73 W N 0.941 122.250 121.300 0.016 0.000 2.689 73 W HA 0.290 4.948 4.660 -0.003 0.000 0.340 73 W C 0.185 176.692 176.519 -0.021 0.000 1.060 73 W CA -0.608 56.698 57.345 -0.065 0.000 1.218 73 W CB 1.463 30.878 29.460 -0.074 0.000 1.410 73 W HN 0.507 nan 8.180 nan 0.000 0.528 74 T N -1.543 113.004 114.554 -0.011 0.000 2.899 74 T HA 0.109 4.457 4.350 -0.003 0.000 0.284 74 T C 1.000 175.579 174.700 -0.202 0.000 1.004 74 T CA -0.494 61.579 62.100 -0.044 0.000 1.043 74 T CB 1.597 70.368 68.868 -0.161 0.000 1.013 74 T HN 0.663 nan 8.240 nan 0.000 0.518 75 Q N 0.452 120.122 119.800 -0.217 0.000 2.152 75 Q HA -0.260 4.078 4.340 -0.003 0.000 0.206 75 Q C 1.571 177.429 176.000 -0.237 0.000 0.985 75 Q CA 2.186 57.770 55.803 -0.366 0.000 0.863 75 Q CB -0.199 28.467 28.738 -0.120 0.000 0.904 75 Q HN 0.832 nan 8.270 nan 0.000 0.422 76 E N 0.538 120.639 120.200 -0.166 0.000 2.106 76 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 76 E C 2.001 178.518 176.600 -0.138 0.000 0.984 76 E CA 1.442 57.770 56.400 -0.121 0.000 0.806 76 E CB -0.047 29.597 29.700 -0.094 0.000 0.750 76 E HN 0.494 nan 8.360 nan 0.000 0.458 77 Q N -0.102 119.531 119.800 -0.278 0.000 2.084 77 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 77 Q C 1.970 178.016 176.000 0.077 0.000 0.978 77 Q CA 0.890 56.504 55.803 -0.316 0.000 0.844 77 Q CB -0.065 28.181 28.738 -0.821 0.000 0.898 77 Q HN 0.246 nan 8.270 nan 0.000 0.426 78 I N 1.113 121.691 120.570 0.014 0.000 2.163 78 I HA -0.300 3.868 4.170 -0.003 0.000 0.243 78 I C 2.241 178.325 176.117 -0.056 0.000 1.085 78 I CA 1.663 62.910 61.300 -0.087 0.000 1.347 78 I CB -1.198 36.594 38.000 -0.347 0.000 1.044 78 I HN 0.354 nan 8.210 nan 0.000 0.408 79 Q N -0.302 119.456 119.800 -0.069 0.000 2.152 79 Q HA -0.238 4.100 4.340 -0.003 0.000 0.206 79 Q C 2.568 178.586 176.000 0.030 0.000 0.985 79 Q CA 2.007 57.795 55.803 -0.025 0.000 0.863 79 Q CB -0.271 28.450 28.738 -0.030 0.000 0.904 79 Q HN 0.526 nan 8.270 nan 0.000 0.422 80 C N 0.178 119.524 119.300 0.076 0.000 2.413 80 C HA -0.168 4.290 4.460 -0.003 0.000 0.276 80 C C 2.580 177.627 174.990 0.095 0.000 1.248 80 C CA 0.648 59.745 59.018 0.131 0.000 1.742 80 C CB -0.691 27.214 27.740 0.276 0.000 2.017 80 C HN 0.559 nan 8.230 nan 0.000 0.481 81 M N 0.136 119.782 119.600 0.076 0.000 2.200 81 M HA -0.109 4.369 4.480 -0.003 0.000 0.265 81 M C 2.130 178.453 176.300 0.038 0.000 1.066 81 M CA 1.399 56.696 55.300 -0.005 0.000 1.127 81 M CB -1.495 31.052 32.600 -0.088 0.000 1.379 81 M HN 0.527 nan 8.290 nan 0.000 0.420 82 Q N 0.258 120.081 119.800 0.037 0.000 2.119 82 Q HA -0.163 4.175 4.340 -0.003 0.000 0.201 82 Q C 1.486 177.513 176.000 0.046 0.000 0.972 82 Q CA 1.258 57.086 55.803 0.041 0.000 0.847 82 Q CB -0.132 28.615 28.738 0.015 0.000 0.903 82 Q HN 0.601 nan 8.270 nan 0.000 0.433 83 E N -0.793 119.433 120.200 0.044 0.000 2.502 83 E HA -0.045 4.303 4.350 -0.003 0.000 0.194 83 E C 0.836 177.468 176.600 0.053 0.000 1.062 83 E CA 0.288 56.715 56.400 0.044 0.000 0.867 83 E CB 0.343 30.067 29.700 0.041 0.000 0.888 83 E HN 0.178 nan 8.360 nan 0.000 0.510 84 M N -1.320 118.317 119.600 0.062 0.000 2.784 84 M HA 0.427 4.905 4.480 -0.003 0.000 0.189 84 M C -0.143 176.211 176.300 0.090 0.000 1.961 84 M CA 1.160 56.504 55.300 0.074 0.000 1.722 84 M CB 0.607 33.254 32.600 0.079 0.000 1.182 84 M HN 0.009 nan 8.290 nan 0.000 0.783 85 G N 1.106 109.959 108.800 0.090 0.000 2.795 85 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.664 85 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.664 85 G C -0.334 174.667 174.900 0.168 0.000 1.381 85 G CA -0.056 45.135 45.100 0.152 0.000 0.853 85 G HN 0.688 nan 8.290 nan 0.000 0.545 86 N N 0.469 119.302 118.700 0.221 0.000 2.270 86 N HA -0.028 4.710 4.740 -0.003 0.000 0.181 86 N C 2.486 178.098 175.510 0.170 0.000 1.016 86 N CA 2.139 55.315 53.050 0.211 0.000 0.870 86 N CB -0.558 38.079 38.487 0.250 0.000 0.979 86 N HN 0.958 nan 8.380 nan 0.000 0.431 87 G N 1.194 110.082 108.800 0.147 0.000 2.484 87 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.215 87 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.215 87 G C 1.469 176.425 174.900 0.094 0.000 1.219 87 G CA 0.838 46.003 45.100 0.109 0.000 0.791 87 G HN 0.301 nan 8.290 nan 0.000 0.550 88 K N 0.550 121.004 120.400 0.090 0.000 2.097 88 K HA 0.020 4.338 4.320 -0.003 0.000 0.206 88 K C 2.770 179.422 176.600 0.087 0.000 1.049 88 K CA 1.225 57.554 56.287 0.070 0.000 0.933 88 K CB -0.293 32.245 32.500 0.064 0.000 0.717 88 K HN 0.230 nan 8.250 nan 0.000 0.442 89 A N 1.283 124.192 122.820 0.149 0.000 1.902 89 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 89 A C 1.848 179.578 177.584 0.244 0.000 1.181 89 A CA 1.981 54.172 52.037 0.257 0.000 0.623 89 A CB -0.909 18.273 19.000 0.304 0.000 0.818 89 A HN 0.597 nan 8.150 nan 0.000 0.443 90 N N -0.560 118.239 118.700 0.165 0.000 2.069 90 N HA -0.207 4.531 4.740 -0.003 0.000 0.191 90 N C 1.933 177.468 175.510 0.042 0.000 1.031 90 N CA 1.758 54.873 53.050 0.109 0.000 0.852 90 N CB -0.195 38.348 38.487 0.093 0.000 1.018 90 N HN 0.482 nan 8.380 nan 0.000 0.423 91 R N -0.547 119.966 120.500 0.022 0.000 2.120 91 R HA -0.110 4.228 4.340 -0.003 0.000 0.234 91 R C 1.945 178.183 176.300 -0.102 0.000 1.123 91 R CA 1.070 57.152 56.100 -0.030 0.000 0.975 91 R CB -0.356 29.934 30.300 -0.017 0.000 0.866 91 R HN 0.327 nan 8.270 nan 0.000 0.446 92 L N -0.854 120.293 121.223 -0.127 0.000 2.062 92 L HA -0.052 4.286 4.340 -0.003 0.000 0.202 92 L C 1.625 178.270 176.870 -0.375 0.000 1.079 92 L CA 1.684 56.342 54.840 -0.303 0.000 0.755 92 L CB -0.529 41.273 42.059 -0.427 0.000 0.913 92 L HN -0.000 nan 8.230 nan 0.000 0.445 93 Y N -0.002 120.245 120.300 -0.089 0.000 2.475 93 Y HA 0.084 4.632 4.550 -0.004 0.000 0.289 93 Y C 1.668 177.484 175.900 -0.140 0.000 1.121 93 Y CA 0.806 58.825 58.100 -0.134 0.000 1.257 93 Y CB -0.015 38.341 38.460 -0.173 0.000 1.026 93 Y HN 0.354 nan 8.280 nan 0.000 0.555 94 E N -0.658 119.539 120.200 -0.004 0.000 2.651 94 E HA 0.262 4.610 4.350 -0.003 0.000 0.208 94 E C 1.681 178.226 176.600 -0.093 0.000 0.997 94 E CA 0.173 56.544 56.400 -0.049 0.000 1.020 94 E CB 0.408 30.092 29.700 -0.027 0.000 1.052 94 E HN 0.333 nan 8.360 nan 0.000 0.465 95 A N 0.689 123.400 122.820 -0.183 0.000 1.892 95 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 95 A C 1.123 178.679 177.584 -0.048 0.000 1.188 95 A CA 1.400 53.295 52.037 -0.237 0.000 0.631 95 A CB -0.412 18.258 19.000 -0.551 0.000 0.822 95 A HN 0.276 nan 8.150 nan 0.000 0.447 96 Y N -1.510 118.813 120.300 0.039 0.000 2.625 96 Y HA 0.449 4.997 4.550 -0.004 0.000 0.285 96 Y C 0.172 176.085 175.900 0.022 0.000 1.168 96 Y CA -1.831 56.305 58.100 0.059 0.000 1.250 96 Y CB -0.745 37.778 38.460 0.105 0.000 1.130 96 Y HN 0.174 nan 8.280 nan 0.000 0.526 97 L N 3.717 124.906 121.223 -0.057 0.000 2.418 97 L HA 0.357 4.695 4.340 -0.003 0.000 0.274 97 L C -2.211 174.564 176.870 -0.158 0.000 1.135 97 L CA -2.138 52.444 54.840 -0.429 0.000 0.870 97 L CB 0.161 41.880 42.059 -0.567 0.000 1.154 97 L HN -0.059 nan 8.230 nan 0.000 0.462 98 P HA 0.098 nan 4.420 nan 0.000 0.265 98 P C 0.499 177.826 177.300 0.045 0.000 1.187 98 P CA 0.560 63.678 63.100 0.030 0.000 0.766 98 P CB 0.414 32.172 31.700 0.097 0.000 0.820 99 E N 1.217 121.441 120.200 0.041 0.000 2.268 99 E HA -0.171 4.177 4.350 -0.003 0.000 0.195 99 E C 1.848 178.474 176.600 0.044 0.000 0.995 99 E CA 1.837 58.258 56.400 0.036 0.000 0.836 99 E CB -1.241 28.473 29.700 0.024 0.000 0.763 99 E HN 0.571 nan 8.360 nan 0.000 0.491 100 T N -1.013 113.572 114.554 0.053 0.000 2.904 100 T HA 0.003 4.351 4.350 -0.003 0.000 0.267 100 T C 0.673 175.400 174.700 0.044 0.000 1.059 100 T CA 0.202 62.325 62.100 0.038 0.000 1.137 100 T CB -0.795 68.091 68.868 0.031 0.000 0.879 100 T HN 0.412 nan 8.240 nan 0.000 0.467 101 F N 3.329 123.233 119.950 -0.077 0.000 2.537 101 F HA 0.262 4.787 4.527 -0.004 0.000 0.402 101 F C 0.750 176.469 175.800 -0.134 0.000 1.005 101 F CA 0.305 58.236 58.000 -0.115 0.000 1.203 101 F CB 0.117 39.014 39.000 -0.172 0.000 0.955 101 F HN 0.196 nan 8.300 nan 0.000 0.547 102 R N 7.090 127.148 120.500 -0.737 0.000 2.220 102 R HA 0.324 4.662 4.340 -0.003 0.000 0.340 102 R C 0.150 175.923 176.300 -0.877 0.000 1.076 102 R CA -0.541 55.208 56.100 -0.585 0.000 0.920 102 R CB 0.058 30.118 30.300 -0.400 0.000 1.062 102 R HN 0.853 nan 8.270 nan 0.000 0.469 103 R N 4.555 124.760 120.500 -0.493 0.000 2.484 103 R HA 0.078 4.416 4.340 -0.003 0.000 0.293 103 R C -1.826 174.265 176.300 -0.349 0.000 1.023 103 R CA -0.881 54.988 56.100 -0.386 0.000 1.037 103 R CB 0.545 30.767 30.300 -0.129 0.000 0.951 103 R HN 0.542 nan 8.270 nan 0.000 0.418 104 P HA 0.057 nan 4.420 nan 0.000 0.274 104 P C -0.763 176.497 177.300 -0.068 0.000 1.246 104 P CA -0.190 62.794 63.100 -0.194 0.000 0.795 104 P CB 1.213 32.837 31.700 -0.126 0.000 1.006 105 Q N 0.041 119.820 119.800 -0.034 0.000 2.279 105 Q HA 0.224 4.562 4.340 -0.003 0.000 0.261 105 Q C 0.510 176.523 176.000 0.020 0.000 0.796 105 Q CA 0.142 55.947 55.803 0.004 0.000 0.971 105 Q CB -0.118 28.613 28.738 -0.012 0.000 1.179 105 Q HN 0.600 nan 8.270 nan 0.000 0.505 106 I N -1.037 119.538 120.570 0.010 0.000 2.499 106 I HA 0.398 4.566 4.170 -0.003 0.000 0.296 106 I C 0.254 176.390 176.117 0.033 0.000 0.992 106 I CA -0.660 60.650 61.300 0.017 0.000 1.297 106 I CB 1.176 39.179 38.000 0.005 0.000 1.410 106 I HN -0.151 nan 8.210 nan 0.000 0.507 107 D N 4.725 125.143 120.400 0.031 0.000 2.177 107 D HA -0.175 4.463 4.640 -0.003 0.000 0.189 107 D C -0.537 175.789 176.300 0.043 0.000 1.002 107 D CA 2.298 56.319 54.000 0.036 0.000 0.845 107 D CB -1.560 39.253 40.800 0.023 0.000 0.960 107 D HN 0.600 nan 8.370 nan 0.000 0.447 108 P HA -0.048 nan 4.420 nan 0.000 0.219 108 P C 1.110 178.443 177.300 0.055 0.000 1.150 108 P CA 1.769 64.892 63.100 0.037 0.000 0.814 108 P CB 0.032 31.747 31.700 0.026 0.000 0.787 109 A N 0.200 123.052 122.820 0.054 0.000 1.873 109 A HA -0.091 4.227 4.320 -0.003 0.000 0.215 109 A C 2.467 180.132 177.584 0.135 0.000 1.186 109 A CA 1.698 53.778 52.037 0.072 0.000 0.616 109 A CB -1.617 17.397 19.000 0.024 0.000 0.823 109 A HN 0.045 nan 8.150 nan 0.000 0.442 110 V N 0.276 120.269 119.914 0.132 0.000 2.407 110 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 110 V C 3.087 179.298 176.094 0.195 0.000 1.055 110 V CA 2.656 65.082 62.300 0.210 0.000 1.049 110 V CB -1.444 30.477 31.823 0.164 0.000 0.662 110 V HN 0.792 nan 8.190 nan 0.000 0.455 111 E N 0.590 120.860 120.200 0.116 0.000 2.077 111 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 111 E C 2.349 178.995 176.600 0.076 0.000 0.989 111 E CA 1.596 58.039 56.400 0.072 0.000 0.800 111 E CB -1.391 28.334 29.700 0.041 0.000 0.746 111 E HN 0.650 nan 8.360 nan 0.000 0.452 112 G N -0.522 108.343 108.800 0.109 0.000 2.421 112 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.216 112 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.216 112 G C 1.583 176.591 174.900 0.180 0.000 1.171 112 G CA 1.097 46.269 45.100 0.121 0.000 0.775 112 G HN 0.479 nan 8.290 nan 0.000 0.543 113 F N 1.408 121.412 119.950 0.089 0.000 2.134 113 F HA 0.042 4.567 4.527 -0.003 0.000 0.299 113 F C 2.425 178.245 175.800 0.034 0.000 1.097 113 F CA 0.933 59.006 58.000 0.122 0.000 1.264 113 F CB -0.255 38.855 39.000 0.184 0.000 1.001 113 F HN 0.110 nan 8.300 nan 0.000 0.479 114 I N -0.168 120.343 120.570 -0.098 0.000 2.252 114 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 114 I C 2.645 178.646 176.117 -0.194 0.000 1.102 114 I CA 1.375 62.543 61.300 -0.220 0.000 1.385 114 I CB -0.426 37.532 38.000 -0.070 0.000 1.064 114 I HN 0.070 nan 8.210 nan 0.000 0.414 115 R N 1.033 121.466 120.500 -0.111 0.000 2.070 115 R HA -0.192 4.146 4.340 -0.003 0.000 0.233 115 R C 1.935 178.157 176.300 -0.130 0.000 1.137 115 R CA 1.912 57.954 56.100 -0.098 0.000 0.945 115 R CB -0.188 30.082 30.300 -0.051 0.000 0.845 115 R HN 0.219 nan 8.270 nan 0.000 0.430 116 D N 0.242 120.571 120.400 -0.120 0.000 2.149 116 D HA -0.198 4.441 4.640 -0.003 0.000 0.194 116 D C 1.641 177.778 176.300 -0.272 0.000 1.001 116 D CA 1.484 55.387 54.000 -0.162 0.000 0.849 116 D CB -0.007 40.763 40.800 -0.049 0.000 0.939 116 D HN 0.292 nan 8.370 nan 0.000 0.449 117 K N -1.133 119.011 120.400 -0.426 0.000 2.044 117 K HA -0.073 4.246 4.320 -0.003 0.000 0.204 117 K C 1.789 178.058 176.600 -0.551 0.000 1.049 117 K CA 0.856 56.772 56.287 -0.620 0.000 0.945 117 K CB 0.077 31.800 32.500 -1.294 0.000 0.724 117 K HN 0.234 nan 8.250 nan 0.000 0.440 118 Y N -0.759 119.384 120.300 -0.262 0.000 2.559 118 Y HA 0.084 4.631 4.550 -0.004 0.000 0.279 118 Y C 2.644 178.439 175.900 -0.176 0.000 1.117 118 Y CA 0.928 58.857 58.100 -0.284 0.000 1.263 118 Y CB -0.281 37.925 38.460 -0.423 0.000 1.230 118 Y HN 0.135 nan 8.280 nan 0.000 0.528 119 E N 1.322 121.499 120.200 -0.038 0.000 2.045 119 E HA -0.025 4.323 4.350 -0.003 0.000 0.190 119 E C 1.745 178.317 176.600 -0.046 0.000 0.968 119 E CA 1.211 57.576 56.400 -0.057 0.000 0.813 119 E CB -0.498 29.157 29.700 -0.075 0.000 0.780 119 E HN 0.455 nan 8.360 nan 0.000 0.455 120 K N -0.130 120.226 120.400 -0.073 0.000 2.228 120 K HA 0.033 4.352 4.320 -0.003 0.000 0.202 120 K C 0.249 176.794 176.600 -0.091 0.000 1.051 120 K CA 0.733 56.971 56.287 -0.081 0.000 0.960 120 K CB 0.194 32.630 32.500 -0.106 0.000 0.743 120 K HN 0.227 nan 8.250 nan 0.000 0.458 121 K N 0.428 120.767 120.400 -0.100 0.000 3.071 121 K HA -0.232 4.086 4.320 -0.003 0.000 0.265 121 K C 0.275 176.788 176.600 -0.145 0.000 1.060 121 K CA 0.516 56.760 56.287 -0.071 0.000 0.767 121 K CB -1.152 31.349 32.500 0.001 0.000 1.241 121 K HN 0.192 nan 8.250 nan 0.000 0.486 122 K N -0.207 120.003 120.400 -0.317 0.000 2.113 122 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 122 K C 0.966 177.318 176.600 -0.413 0.000 1.047 122 K CA 1.859 57.846 56.287 -0.501 0.000 0.928 122 K CB -0.162 31.751 32.500 -0.978 0.000 0.716 122 K HN 0.405 nan 8.250 nan 0.000 0.446 123 Y N -0.701 119.582 120.300 -0.028 0.000 2.584 123 Y HA 0.281 4.830 4.550 -0.002 0.000 0.254 123 Y C 0.638 176.413 175.900 -0.209 0.000 1.177 123 Y CA -0.492 57.592 58.100 -0.027 0.000 1.216 123 Y CB 0.055 38.458 38.460 -0.095 0.000 1.172 123 Y HN -0.032 nan 8.280 nan 0.000 0.529 124 M N 1.376 120.917 119.600 -0.098 0.000 2.211 124 M HA 0.124 4.602 4.480 -0.003 0.000 0.356 124 M C -0.519 175.486 176.300 -0.493 0.000 1.216 124 M CA -0.228 54.906 55.300 -0.277 0.000 1.134 124 M CB 0.635 33.128 32.600 -0.177 0.000 1.564 124 M HN 0.036 nan 8.290 nan 0.000 0.463 125 D N 3.899 123.925 120.400 -0.623 0.000 2.365 125 D HA 0.145 4.783 4.640 -0.003 0.000 0.237 125 D C 0.721 176.900 176.300 -0.202 0.000 1.190 125 D CA 0.177 53.881 54.000 -0.494 0.000 0.867 125 D CB 0.656 41.208 40.800 -0.413 0.000 1.050 125 D HN 0.633 nan 8.370 nan 0.000 0.491 126 R N 1.520 121.981 120.500 -0.065 0.000 2.115 126 R HA -0.105 4.233 4.340 -0.003 0.000 0.230 126 R C 2.252 178.529 176.300 -0.039 0.000 1.111 126 R CA 1.220 57.293 56.100 -0.045 0.000 0.976 126 R CB -0.096 30.209 30.300 0.008 0.000 0.870 126 R HN 0.496 nan 8.270 nan 0.000 0.445 127 S N 0.752 116.443 115.700 -0.015 0.000 2.402 127 S HA -0.122 4.346 4.470 -0.003 0.000 0.233 127 S C 1.101 175.679 174.600 -0.036 0.000 1.030 127 S CA 0.718 58.910 58.200 -0.013 0.000 1.003 127 S CB -0.363 62.841 63.200 0.008 0.000 0.813 127 S HN 0.100 nan 8.310 nan 0.000 0.477 128 L N 0.000 121.182 121.223 -0.069 0.000 2.949 128 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 128 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 128 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502