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 1uzd_1_J DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFATDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCRDP MQVLREIVAC TKAFPDAYVR DATA SEQUENCE LVAFDNQKQV QIMGFLVQRP KXXXXXQPAN KRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 2.740 122.379 119.600 0.065 0.000 2.423 2 M HA 0.610 5.090 4.480 0.000 0.000 0.335 2 M C -0.467 175.898 176.300 0.108 0.000 1.177 2 M CA -0.895 54.452 55.300 0.079 0.000 1.038 2 M CB 1.997 34.651 32.600 0.091 0.000 1.641 2 M HN 0.427 nan 8.290 nan 0.000 0.455 3 V N 2.231 122.204 119.914 0.098 0.000 2.383 3 V HA 0.215 4.335 4.120 0.000 0.000 0.275 3 V C -0.326 175.867 176.094 0.166 0.000 1.036 3 V CA -0.773 61.600 62.300 0.122 0.000 0.889 3 V CB 1.363 33.228 31.823 0.070 0.000 0.985 3 V HN 0.802 nan 8.190 nan 0.000 0.459 4 W N 4.656 125.965 121.300 0.015 0.000 2.446 4 W HA 0.118 4.779 4.660 0.000 0.000 0.316 4 W C 0.576 177.101 176.519 0.009 0.000 1.376 4 W CA 0.050 57.407 57.345 0.019 0.000 1.300 4 W CB 1.074 30.553 29.460 0.031 0.000 1.351 4 W HN 0.623 nan 8.180 nan 0.000 0.530 5 T N 8.020 122.378 114.554 -0.326 0.000 2.901 5 T HA 0.084 4.434 4.350 0.000 0.000 0.301 5 T C -0.921 173.680 174.700 -0.166 0.000 1.012 5 T CA -1.174 60.798 62.100 -0.212 0.000 1.135 5 T CB 1.291 70.016 68.868 -0.238 0.000 0.936 5 T HN 0.402 nan 8.240 nan 0.000 0.539 6 P HA 0.140 nan 4.420 nan 0.000 0.240 6 P C -0.056 177.214 177.300 -0.050 0.000 1.190 6 P CA 0.116 63.207 63.100 -0.015 0.000 0.781 6 P CB 0.217 31.925 31.700 0.014 0.000 0.931 7 V N 0.659 120.530 119.914 -0.073 0.000 2.732 7 V HA 0.268 4.388 4.120 0.000 0.000 0.310 7 V C 0.310 176.351 176.094 -0.088 0.000 1.053 7 V CA -0.908 61.353 62.300 -0.065 0.000 0.957 7 V CB 1.320 33.111 31.823 -0.054 0.000 1.018 7 V HN -0.093 nan 8.190 nan 0.000 0.452 8 N N 2.388 121.049 118.700 -0.066 0.000 2.415 8 N HA 0.258 4.999 4.740 0.000 0.000 0.246 8 N C -0.002 175.471 175.510 -0.063 0.000 1.078 8 N CA -0.037 52.981 53.050 -0.052 0.000 0.942 8 N CB 0.148 38.626 38.487 -0.015 0.000 1.140 8 N HN 0.758 nan 8.380 nan 0.000 0.501 9 N N 2.260 120.905 118.700 -0.091 0.000 2.571 9 N HA 0.049 4.790 4.740 0.000 0.000 0.298 9 N C -0.805 174.646 175.510 -0.099 0.000 1.671 9 N CA -0.346 52.637 53.050 -0.112 0.000 0.900 9 N CB 0.234 38.617 38.487 -0.174 0.000 1.365 9 N HN 0.275 nan 8.380 nan 0.000 0.493 10 K N 0.928 121.261 120.400 -0.112 0.000 2.355 10 K HA 0.161 4.481 4.320 0.000 0.000 0.270 10 K C 0.153 176.635 176.600 -0.196 0.000 1.003 10 K CA 0.265 56.407 56.287 -0.241 0.000 0.957 10 K CB 0.946 33.208 32.500 -0.396 0.000 0.939 10 K HN 0.243 nan 8.250 nan 0.000 0.482 11 M N 1.603 121.023 119.600 -0.300 0.000 2.777 11 M HA 0.384 4.864 4.480 0.000 0.000 0.307 11 M C -0.200 175.855 176.300 -0.408 0.000 1.228 11 M CA -0.532 54.660 55.300 -0.179 0.000 0.871 11 M CB 0.904 33.520 32.600 0.027 0.000 1.721 11 M HN 0.437 nan 8.290 nan 0.000 0.487 12 F N 0.136 120.200 119.950 0.191 0.000 2.677 12 F HA 0.240 4.767 4.527 0.000 0.000 0.388 12 F C 0.549 176.399 175.800 0.084 0.000 1.400 12 F CA -0.250 57.838 58.000 0.148 0.000 1.162 12 F CB 0.512 39.612 39.000 0.167 0.000 1.135 12 F HN 0.514 nan 8.300 nan 0.000 0.516 13 E N -0.842 119.458 120.200 0.168 0.000 3.365 13 E HA -0.233 4.118 4.350 0.000 0.000 0.286 13 E C 0.016 176.668 176.600 0.086 0.000 1.466 13 E CA 1.130 57.578 56.400 0.080 0.000 1.995 13 E CB -1.117 28.572 29.700 -0.018 0.000 1.981 13 E HN 0.198 nan 8.360 nan 0.000 0.495 14 T N 1.071 115.588 114.554 -0.061 0.000 2.866 14 T HA 0.191 4.541 4.350 0.000 0.000 0.293 14 T C 0.974 175.574 174.700 -0.166 0.000 1.005 14 T CA 1.338 63.271 62.100 -0.278 0.000 1.162 14 T CB -0.582 67.938 68.868 -0.580 0.000 0.968 14 T HN 0.453 nan 8.240 nan 0.000 0.530 15 F N -0.081 119.949 119.950 0.135 0.000 2.411 15 F HA -0.315 4.212 4.527 0.000 0.000 0.393 15 F C 1.954 177.860 175.800 0.176 0.000 0.576 15 F CA 0.423 58.489 58.000 0.111 0.000 1.609 15 F CB -2.181 36.824 39.000 0.009 0.000 2.186 15 F HN 0.638 nan 8.300 nan 0.000 0.274 16 S N -0.968 114.969 115.700 0.395 0.000 2.515 16 S HA -0.086 4.384 4.470 0.000 0.000 0.231 16 S C 0.851 175.582 174.600 0.219 0.000 0.987 16 S CA 0.987 59.377 58.200 0.317 0.000 0.936 16 S CB -0.373 63.022 63.200 0.325 0.000 0.766 16 S HN 0.533 nan 8.310 nan 0.000 0.528 17 Y N 1.484 121.906 120.300 0.202 0.000 2.466 17 Y HA 0.447 4.997 4.550 0.000 0.000 0.272 17 Y C 0.865 176.862 175.900 0.161 0.000 1.169 17 Y CA -0.560 57.656 58.100 0.192 0.000 1.285 17 Y CB -0.198 38.355 38.460 0.153 0.000 1.078 17 Y HN 0.201 nan 8.280 nan 0.000 0.523 18 L N 1.084 122.462 121.223 0.258 0.000 2.431 18 L HA 0.357 4.698 4.340 0.000 0.000 0.260 18 L C -1.909 175.019 176.870 0.097 0.000 1.098 18 L CA -2.270 52.659 54.840 0.148 0.000 0.800 18 L CB 0.300 42.413 42.059 0.090 0.000 1.210 18 L HN -0.123 nan 8.230 nan 0.000 0.465 19 P HA 0.131 nan 4.420 nan 0.000 0.267 19 P C -2.517 174.796 177.300 0.023 0.000 1.200 19 P CA -0.957 62.161 63.100 0.030 0.000 0.772 19 P CB -0.617 31.088 31.700 0.008 0.000 0.855 20 P HA 0.050 nan 4.420 nan 0.000 0.265 20 P C -0.174 177.128 177.300 0.003 0.000 1.187 20 P CA 0.336 63.457 63.100 0.034 0.000 0.766 20 P CB 0.253 31.972 31.700 0.032 0.000 0.820 21 L N 2.441 123.665 121.223 0.002 0.000 2.410 21 L HA 0.144 4.484 4.340 0.000 0.000 0.273 21 L C 1.445 178.304 176.870 -0.018 0.000 1.144 21 L CA -0.355 54.457 54.840 -0.046 0.000 0.863 21 L CB -0.029 41.983 42.059 -0.080 0.000 1.140 21 L HN 0.485 nan 8.230 nan 0.000 0.463 22 T N -1.813 112.719 114.554 -0.036 0.000 2.802 22 T HA 0.012 4.362 4.350 0.000 0.000 0.305 22 T C 0.881 175.575 174.700 -0.010 0.000 1.053 22 T CA -0.744 61.343 62.100 -0.021 0.000 1.058 22 T CB 1.000 69.850 68.868 -0.029 0.000 0.988 22 T HN 0.499 nan 8.240 nan 0.000 0.539 23 D N 0.046 120.446 120.400 -0.001 0.000 2.149 23 D HA -0.122 4.518 4.640 0.000 0.000 0.198 23 D C 1.842 178.146 176.300 0.007 0.000 0.990 23 D CA 1.467 55.473 54.000 0.010 0.000 0.839 23 D CB -0.226 40.578 40.800 0.008 0.000 0.948 23 D HN 0.891 nan 8.370 nan 0.000 0.460 24 E N 0.347 120.542 120.200 -0.008 0.000 2.106 24 E HA -0.183 4.168 4.350 0.000 0.000 0.192 24 E C 1.927 178.510 176.600 -0.029 0.000 0.984 24 E CA 0.790 57.182 56.400 -0.014 0.000 0.806 24 E CB 0.145 29.833 29.700 -0.020 0.000 0.750 24 E HN 0.303 nan 8.360 nan 0.000 0.458 25 Q N 0.032 119.800 119.800 -0.053 0.000 2.083 25 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 25 Q C 2.271 178.213 176.000 -0.096 0.000 0.969 25 Q CA 1.203 56.943 55.803 -0.105 0.000 0.838 25 Q CB 0.036 28.682 28.738 -0.155 0.000 0.900 25 Q HN 0.373 nan 8.270 nan 0.000 0.436 26 I N 0.543 121.098 120.570 -0.025 0.000 2.226 26 I HA -0.277 3.893 4.170 0.000 0.000 0.245 26 I C 2.355 178.537 176.117 0.109 0.000 1.100 26 I CA 0.979 62.328 61.300 0.082 0.000 1.374 26 I CB -0.328 37.770 38.000 0.163 0.000 1.057 26 I HN 0.162 nan 8.210 nan 0.000 0.413 27 A N 0.580 123.438 122.820 0.064 0.000 1.972 27 A HA -0.165 4.155 4.320 0.000 0.000 0.219 27 A C 2.490 180.113 177.584 0.064 0.000 1.169 27 A CA 1.861 53.937 52.037 0.065 0.000 0.635 27 A CB -0.724 18.299 19.000 0.039 0.000 0.810 27 A HN 0.448 nan 8.150 nan 0.000 0.446 28 A N -1.298 121.541 122.820 0.030 0.000 1.929 28 A HA -0.102 4.218 4.320 0.000 0.000 0.216 28 A C 2.098 179.726 177.584 0.074 0.000 1.176 28 A CA 1.421 53.473 52.037 0.025 0.000 0.628 28 A CB -0.378 18.603 19.000 -0.032 0.000 0.816 28 A HN 0.457 nan 8.150 nan 0.000 0.444 29 Q N -0.046 119.795 119.800 0.068 0.000 2.096 29 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 29 Q C 2.329 178.515 176.000 0.310 0.000 0.982 29 Q CA 1.644 57.561 55.803 0.191 0.000 0.850 29 Q CB -0.950 27.873 28.738 0.142 0.000 0.901 29 Q HN 0.471 nan 8.270 nan 0.000 0.422 30 V N 2.053 122.116 119.914 0.247 0.000 2.295 30 V HA -0.254 3.866 4.120 0.000 0.000 0.246 30 V C 1.846 178.036 176.094 0.160 0.000 1.049 30 V CA 2.046 64.469 62.300 0.205 0.000 1.024 30 V CB -0.639 31.276 31.823 0.153 0.000 0.648 30 V HN 0.269 nan 8.190 nan 0.000 0.447 31 D N -0.899 119.581 120.400 0.133 0.000 2.116 31 D HA -0.246 4.394 4.640 0.000 0.000 0.193 31 D C 1.965 178.334 176.300 0.116 0.000 0.998 31 D CA 1.827 55.886 54.000 0.099 0.000 0.836 31 D CB -0.401 40.448 40.800 0.082 0.000 0.951 31 D HN 0.551 nan 8.370 nan 0.000 0.449 32 Y N 1.367 121.689 120.300 0.038 0.000 2.151 32 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 32 Y C 2.307 178.205 175.900 -0.004 0.000 1.166 32 Y CA 1.143 59.258 58.100 0.025 0.000 1.163 32 Y CB -0.496 38.026 38.460 0.103 0.000 0.974 32 Y HN -0.056 nan 8.280 nan 0.000 0.511 33 I N -1.452 119.188 120.570 0.116 0.000 2.179 33 I HA -0.331 3.839 4.170 0.000 0.000 0.242 33 I C 2.280 178.339 176.117 -0.098 0.000 1.088 33 I CA 1.413 62.776 61.300 0.105 0.000 1.357 33 I CB -0.607 37.539 38.000 0.243 0.000 1.051 33 I HN 0.039 nan 8.210 nan 0.000 0.409 34 V N 0.883 120.771 119.914 -0.043 0.000 2.358 34 V HA -0.269 3.851 4.120 0.000 0.000 0.246 34 V C 2.634 178.635 176.094 -0.156 0.000 1.047 34 V CA 1.929 64.192 62.300 -0.063 0.000 1.035 34 V CB -0.890 30.930 31.823 -0.006 0.000 0.658 34 V HN 0.505 nan 8.190 nan 0.000 0.452 35 A N -0.131 122.575 122.820 -0.191 0.000 2.019 35 A HA -0.172 4.148 4.320 0.000 0.000 0.219 35 A C 1.907 179.259 177.584 -0.387 0.000 1.164 35 A CA 1.683 53.588 52.037 -0.220 0.000 0.644 35 A CB -0.440 18.469 19.000 -0.152 0.000 0.805 35 A HN 0.615 nan 8.150 nan 0.000 0.449 36 N N -1.158 117.134 118.700 -0.681 0.000 2.280 36 N HA 0.129 4.869 4.740 0.000 0.000 0.192 36 N C 1.011 176.001 175.510 -0.867 0.000 1.109 36 N CA 0.864 53.287 53.050 -1.044 0.000 0.855 36 N CB 0.536 37.700 38.487 -2.205 0.000 0.974 36 N HN 0.575 nan 8.380 nan 0.000 0.482 37 G N 0.691 109.205 108.800 -0.475 0.000 2.160 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.251 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.251 37 G C -0.219 174.675 174.900 -0.010 0.000 1.008 37 G CA -0.157 44.827 45.100 -0.193 0.000 0.724 37 G HN 0.189 nan 8.290 nan 0.000 0.514 38 W N -0.506 120.790 121.300 -0.008 0.000 2.253 38 W HA 0.682 5.342 4.660 0.000 0.000 0.348 38 W C 0.774 177.318 176.519 0.041 0.000 1.229 38 W CA -1.631 55.726 57.345 0.020 0.000 1.335 38 W CB 0.213 29.664 29.460 -0.015 0.000 1.165 38 W HN 0.050 nan 8.180 nan 0.000 0.631 39 I N 4.439 125.206 120.570 0.328 0.000 2.297 39 I HA 0.131 4.301 4.170 0.000 0.000 0.291 39 I C -1.871 174.305 176.117 0.098 0.000 1.033 39 I CA -1.883 59.533 61.300 0.194 0.000 1.253 39 I CB 0.596 38.731 38.000 0.224 0.000 1.396 39 I HN -0.186 nan 8.210 nan 0.000 0.476 40 P HA 0.141 nan 4.420 nan 0.000 0.275 40 P C -0.751 176.533 177.300 -0.027 0.000 1.228 40 P CA -0.367 62.733 63.100 0.001 0.000 0.786 40 P CB 1.282 33.005 31.700 0.037 0.000 0.927 41 C N 3.525 122.790 119.300 -0.060 0.000 3.170 41 C HA 0.646 5.106 4.460 0.000 0.000 0.319 41 C C -1.474 173.535 174.990 0.031 0.000 1.260 41 C CA -0.554 58.477 59.018 0.021 0.000 1.374 41 C CB 0.517 28.322 27.740 0.108 0.000 1.739 41 C HN 0.471 nan 8.230 nan 0.000 0.479 42 L N 3.450 124.768 121.223 0.159 0.000 2.334 42 L HA 0.685 5.025 4.340 0.000 0.000 0.276 42 L C -0.236 176.813 176.870 0.299 0.000 1.014 42 L CA -0.095 54.852 54.840 0.178 0.000 0.815 42 L CB 1.723 43.887 42.059 0.175 0.000 1.268 42 L HN 0.673 nan 8.230 nan 0.000 0.428 43 E N 2.417 122.786 120.200 0.282 0.000 2.317 43 E HA 0.592 4.942 4.350 0.000 0.000 0.270 43 E C -1.566 175.345 176.600 0.518 0.000 0.885 43 E CA -0.661 55.965 56.400 0.377 0.000 0.760 43 E CB 2.823 32.704 29.700 0.301 0.000 1.227 43 E HN 0.373 nan 8.360 nan 0.000 0.434 44 F N -0.506 119.581 119.950 0.227 0.000 2.599 44 F HA 0.890 5.417 4.527 0.000 0.000 0.311 44 F C -1.310 174.288 175.800 -0.336 0.000 1.076 44 F CA -1.165 56.816 58.000 -0.032 0.000 0.937 44 F CB 1.472 40.374 39.000 -0.164 0.000 1.282 44 F HN 0.424 nan 8.300 nan 0.000 0.460 45 A N 1.040 123.473 122.820 -0.644 0.000 2.359 45 A HA 0.572 4.892 4.320 0.000 0.000 0.303 45 A C 0.121 177.507 177.584 -0.330 0.000 1.066 45 A CA -0.107 51.443 52.037 -0.813 0.000 0.730 45 A CB 1.154 19.137 19.000 -1.694 0.000 1.211 45 A HN 1.130 nan 8.150 nan 0.000 0.439 46 T N -1.319 113.115 114.554 -0.200 0.000 3.069 46 T HA 0.242 4.592 4.350 0.000 0.000 0.252 46 T C 0.227 174.915 174.700 -0.019 0.000 1.053 46 T CA 0.878 62.948 62.100 -0.050 0.000 0.964 46 T CB -0.027 68.857 68.868 0.027 0.000 1.005 46 T HN 0.474 nan 8.240 nan 0.000 0.532 47 D N 0.350 120.725 120.400 -0.042 0.000 3.443 47 D HA 0.273 4.913 4.640 0.000 0.000 0.199 47 D C -0.521 175.817 176.300 0.063 0.000 1.137 47 D CA -0.599 53.417 54.000 0.025 0.000 1.258 47 D CB -0.098 40.722 40.800 0.032 0.000 1.001 47 D HN 0.223 nan 8.370 nan 0.000 0.320 48 H N -0.461 118.578 119.070 -0.051 0.000 2.975 48 H HA 0.372 4.929 4.556 0.000 0.000 0.303 48 H C 1.069 176.280 175.328 -0.195 0.000 1.023 48 H CA 0.370 56.379 56.048 -0.064 0.000 1.473 48 H CB 0.865 30.552 29.762 -0.124 0.000 1.498 48 H HN 0.349 nan 8.280 nan 0.000 0.549 49 G N 4.389 112.697 108.800 -0.820 0.000 3.181 49 G HA2 0.078 4.038 3.960 0.000 0.000 0.219 49 G HA3 0.078 4.038 3.960 0.000 0.000 0.219 49 G C -0.556 173.758 174.900 -0.978 0.000 1.182 49 G CA -0.093 44.262 45.100 -1.242 0.000 0.791 49 G HN 0.343 nan 8.290 nan 0.000 0.537 50 F N -1.437 118.366 119.950 -0.246 0.000 2.593 50 F HA 0.511 5.038 4.527 0.000 0.000 0.320 50 F C 0.210 176.232 175.800 0.371 0.000 1.060 50 F CA -1.424 56.558 58.000 -0.031 0.000 0.940 50 F CB 1.418 40.301 39.000 -0.195 0.000 1.268 50 F HN -0.282 nan 8.300 nan 0.000 0.475 51 V N 2.446 122.617 119.914 0.430 0.000 2.763 51 V HA 0.135 4.256 4.120 0.000 0.000 0.306 51 V C -0.646 175.749 176.094 0.502 0.000 1.059 51 V CA 0.403 62.897 62.300 0.324 0.000 1.138 51 V CB 0.226 32.062 31.823 0.022 0.000 0.940 51 V HN 0.732 nan 8.190 nan 0.000 0.489 52 Y N 3.052 123.497 120.300 0.240 0.000 2.840 52 Y HA 0.779 5.329 4.550 0.000 0.000 0.324 52 Y C -0.715 175.300 175.900 0.191 0.000 1.378 52 Y CA -2.001 56.208 58.100 0.182 0.000 1.077 52 Y CB 1.477 39.970 38.460 0.054 0.000 1.361 52 Y HN 0.347 nan 8.280 nan 0.000 0.459 53 R N 1.054 121.664 120.500 0.184 0.000 2.545 53 R HA 0.250 4.590 4.340 0.000 0.000 0.289 53 R C -0.210 176.151 176.300 0.102 0.000 1.327 53 R CA -0.389 55.760 56.100 0.082 0.000 1.040 53 R CB 1.731 32.091 30.300 0.100 0.000 1.176 53 R HN 0.974 nan 8.270 nan 0.000 0.518 54 E N 0.833 121.048 120.200 0.024 0.000 2.175 54 E HA 0.004 4.354 4.350 0.000 0.000 0.195 54 E C 0.518 177.002 176.600 -0.193 0.000 0.934 54 E CA 0.604 56.940 56.400 -0.106 0.000 0.870 54 E CB 0.366 29.919 29.700 -0.244 0.000 0.838 54 E HN 0.651 nan 8.360 nan 0.000 0.474 55 H N -1.404 117.758 119.070 0.153 0.000 2.562 55 H HA 0.292 4.848 4.556 0.000 0.000 0.267 55 H C 0.250 175.593 175.328 0.025 0.000 0.959 55 H CA 0.674 56.782 56.048 0.100 0.000 1.204 55 H CB 0.560 30.399 29.762 0.128 0.000 1.430 55 H HN 0.034 nan 8.280 nan 0.000 0.545 56 H N -0.921 118.070 119.070 -0.132 0.000 3.037 56 H HA 0.196 4.752 4.556 0.000 0.000 0.336 56 H C -0.483 174.713 175.328 -0.220 0.000 1.323 56 H CA -0.510 55.301 56.048 -0.395 0.000 1.159 56 H CB 1.608 30.759 29.762 -1.020 0.000 1.882 56 H HN 0.073 nan 8.280 nan 0.000 0.535 57 N N 0.529 118.898 118.700 -0.552 0.000 2.143 57 N HA 0.004 4.744 4.740 0.000 0.000 0.222 57 N C -0.126 175.253 175.510 -0.219 0.000 1.264 57 N CA 0.163 53.045 53.050 -0.281 0.000 0.897 57 N CB 1.012 39.349 38.487 -0.250 0.000 1.092 57 N HN 0.511 nan 8.380 nan 0.000 0.516 58 S N 1.244 116.822 115.700 -0.203 0.000 2.600 58 S HA 0.408 4.878 4.470 0.000 0.000 0.265 58 S C -2.631 171.940 174.600 -0.048 0.000 1.325 58 S CA -0.955 57.198 58.200 -0.077 0.000 1.002 58 S CB 0.476 63.697 63.200 0.035 0.000 0.921 58 S HN -0.065 nan 8.310 nan 0.000 0.554 59 P HA 0.254 nan 4.420 nan 0.000 0.264 59 P C 1.038 178.326 177.300 -0.020 0.000 1.193 59 P CA 1.279 64.359 63.100 -0.033 0.000 0.763 59 P CB -0.011 31.688 31.700 -0.001 0.000 0.810 60 G N 1.513 110.281 108.800 -0.054 0.000 2.184 60 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 60 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 60 G C -0.193 174.682 174.900 -0.042 0.000 0.975 60 G CA -0.098 45.015 45.100 0.021 0.000 0.642 60 G HN 0.582 nan 8.290 nan 0.000 0.536 61 Y N 0.572 120.688 120.300 -0.307 0.000 2.320 61 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 61 Y C -0.351 175.177 175.900 -0.620 0.000 1.055 61 Y CA -1.125 56.815 58.100 -0.267 0.000 1.143 61 Y CB 0.777 39.182 38.460 -0.091 0.000 1.193 61 Y HN 0.158 nan 8.280 nan 0.000 0.477 62 Y N 3.409 123.313 120.300 -0.660 0.000 2.513 62 Y HA 0.270 4.820 4.550 0.000 0.000 0.340 62 Y C -0.592 174.894 175.900 -0.689 0.000 1.055 62 Y CA -1.425 56.402 58.100 -0.454 0.000 1.020 62 Y CB 1.469 39.781 38.460 -0.248 0.000 1.301 62 Y HN 0.539 nan 8.280 nan 0.000 0.453 63 D N 0.761 120.914 120.400 -0.411 0.000 2.312 63 D HA 0.422 5.062 4.640 0.000 0.000 0.248 63 D C 0.947 176.987 176.300 -0.435 0.000 1.086 63 D CA 0.944 54.631 54.000 -0.523 0.000 0.948 63 D CB 1.715 42.006 40.800 -0.849 0.000 1.162 63 D HN 0.913 nan 8.370 nan 0.000 0.446 64 G N 1.093 109.833 108.800 -0.100 0.000 2.176 64 G HA2 -0.335 3.625 3.960 0.000 0.000 0.253 64 G HA3 -0.335 3.625 3.960 0.000 0.000 0.253 64 G C 1.129 176.130 174.900 0.168 0.000 0.979 64 G CA 0.258 45.511 45.100 0.256 0.000 0.641 64 G HN 0.500 nan 8.290 nan 0.000 0.530 65 R N -1.143 119.325 120.500 -0.053 0.000 2.073 65 R HA 0.111 4.451 4.340 0.000 0.000 0.229 65 R C 0.516 176.698 176.300 -0.196 0.000 1.120 65 R CA 0.871 56.843 56.100 -0.214 0.000 0.967 65 R CB -0.049 30.022 30.300 -0.382 0.000 0.862 65 R HN 0.410 nan 8.270 nan 0.000 0.436 66 Y N -0.195 120.132 120.300 0.045 0.000 2.335 66 Y HA 0.007 4.557 4.550 0.000 0.000 0.331 66 Y C 0.284 176.363 175.900 0.299 0.000 1.094 66 Y CA -0.632 57.519 58.100 0.085 0.000 1.253 66 Y CB 0.318 38.813 38.460 0.058 0.000 1.203 66 Y HN -0.032 nan 8.280 nan 0.000 0.508 67 W N 0.700 122.062 121.300 0.103 0.000 2.492 67 W HA 0.444 5.104 4.660 0.000 0.000 0.373 67 W C -0.183 176.255 176.519 -0.135 0.000 1.323 67 W CA -1.497 55.823 57.345 -0.042 0.000 1.406 67 W CB 0.416 29.834 29.460 -0.071 0.000 1.398 67 W HN 0.186 nan 8.180 nan 0.000 0.671 68 T N 2.551 116.989 114.554 -0.194 0.000 2.869 68 T HA 0.250 4.600 4.350 0.000 0.000 0.295 68 T C 0.156 174.698 174.700 -0.263 0.000 0.987 68 T CA -0.449 61.400 62.100 -0.419 0.000 1.109 68 T CB 0.352 68.642 68.868 -0.963 0.000 0.932 68 T HN 0.228 nan 8.240 nan 0.000 0.518 69 M N 4.286 123.874 119.600 -0.020 0.000 2.217 69 M HA 0.210 4.691 4.480 0.000 0.000 0.354 69 M C -0.495 176.021 176.300 0.360 0.000 1.225 69 M CA -0.501 54.900 55.300 0.168 0.000 1.137 69 M CB 0.570 33.243 32.600 0.123 0.000 1.576 69 M HN 0.715 nan 8.290 nan 0.000 0.461 70 W N 8.797 130.281 121.300 0.308 0.000 2.416 70 W HA 0.213 4.873 4.660 0.000 0.000 0.318 70 W C -0.231 176.397 176.519 0.182 0.000 1.150 70 W CA -0.189 57.352 57.345 0.327 0.000 1.392 70 W CB 0.417 30.041 29.460 0.274 0.000 1.311 70 W HN 0.915 nan 8.180 nan 0.000 0.436 71 K N 1.722 121.927 120.400 -0.324 0.000 1.979 71 K HA -0.304 4.017 4.320 0.000 0.000 0.143 71 K C -0.411 176.143 176.600 -0.076 0.000 1.185 71 K CA 1.383 57.478 56.287 -0.319 0.000 0.336 71 K CB -1.385 30.818 32.500 -0.494 0.000 0.680 71 K HN 0.522 nan 8.250 nan 0.000 0.783 72 L N 1.119 122.319 121.223 -0.039 0.000 2.327 72 L HA 0.479 4.819 4.340 0.000 0.000 0.258 72 L C -2.410 174.430 176.870 -0.050 0.000 1.024 72 L CA -2.261 52.586 54.840 0.012 0.000 0.825 72 L CB 1.855 43.955 42.059 0.068 0.000 1.386 72 L HN 0.346 nan 8.230 nan 0.000 0.417 73 P HA 0.095 nan 4.420 nan 0.000 0.266 73 P C -0.754 176.186 177.300 -0.600 0.000 1.195 73 P CA 0.225 63.087 63.100 -0.398 0.000 0.768 73 P CB 0.307 31.600 31.700 -0.679 0.000 0.838 74 M N 2.786 122.193 119.600 -0.322 0.000 3.422 74 M HA 0.228 4.708 4.480 0.000 0.000 0.248 74 M C -0.482 175.745 176.300 -0.121 0.000 1.433 74 M CA -0.205 55.007 55.300 -0.148 0.000 1.592 74 M CB -0.843 31.749 32.600 -0.014 0.000 1.078 74 M HN 0.147 nan 8.290 nan 0.000 0.578 75 F N 1.176 121.181 119.950 0.093 0.000 2.578 75 F HA 0.292 4.819 4.527 0.000 0.000 0.376 75 F C 1.617 177.457 175.800 0.065 0.000 1.085 75 F CA 1.138 59.186 58.000 0.081 0.000 1.260 75 F CB 0.016 39.052 39.000 0.060 0.000 1.095 75 F HN 0.821 nan 8.300 nan 0.000 0.573 76 G N 0.931 109.882 108.800 0.251 0.000 2.212 76 G HA2 -0.344 3.616 3.960 0.000 0.000 0.266 76 G HA3 -0.344 3.616 3.960 0.000 0.000 0.266 76 G C 0.301 175.264 174.900 0.105 0.000 0.978 76 G CA -0.132 45.060 45.100 0.153 0.000 0.632 76 G HN 0.963 nan 8.290 nan 0.000 0.537 77 C N 1.183 120.542 119.300 0.099 0.000 2.629 77 C HA 0.707 5.167 4.460 0.000 0.000 0.410 77 C C 1.602 176.627 174.990 0.058 0.000 1.339 77 C CA 0.107 59.168 59.018 0.071 0.000 1.810 77 C CB -0.261 27.517 27.740 0.063 0.000 2.549 77 C HN 0.487 nan 8.230 nan 0.000 0.589 78 R N 2.267 122.794 120.500 0.045 0.000 2.596 78 R HA 0.220 4.560 4.340 0.000 0.000 0.369 78 R C -0.636 175.680 176.300 0.027 0.000 1.042 78 R CA -0.178 55.940 56.100 0.029 0.000 1.120 78 R CB 0.142 30.454 30.300 0.021 0.000 1.353 78 R HN 0.692 nan 8.270 nan 0.000 0.564 79 D N 1.040 121.462 120.400 0.036 0.000 2.441 79 D HA 0.161 4.801 4.640 0.000 0.000 0.231 79 D C -1.649 174.676 176.300 0.041 0.000 1.073 79 D CA -2.398 51.623 54.000 0.035 0.000 0.850 79 D CB 1.805 42.626 40.800 0.036 0.000 1.062 79 D HN -0.120 nan 8.370 nan 0.000 0.524 80 P HA -0.182 nan 4.420 nan 0.000 0.216 80 P C 1.738 179.067 177.300 0.048 0.000 1.150 80 P CA 0.915 64.044 63.100 0.049 0.000 0.843 80 P CB 0.250 31.978 31.700 0.046 0.000 0.787 81 M N -0.455 119.169 119.600 0.040 0.000 2.108 81 M HA -0.171 4.309 4.480 0.000 0.000 0.261 81 M C 2.344 178.669 176.300 0.042 0.000 1.066 81 M CA 1.648 56.970 55.300 0.037 0.000 1.107 81 M CB -1.854 30.764 32.600 0.030 0.000 1.356 81 M HN 0.073 nan 8.290 nan 0.000 0.406 82 Q N -0.329 119.499 119.800 0.046 0.000 2.061 82 Q HA -0.144 4.197 4.340 0.000 0.000 0.204 82 Q C 2.147 178.185 176.000 0.062 0.000 0.984 82 Q CA 1.711 57.546 55.803 0.054 0.000 0.846 82 Q CB -0.001 28.770 28.738 0.054 0.000 0.902 82 Q HN 0.355 nan 8.270 nan 0.000 0.421 83 V N 0.876 120.826 119.914 0.061 0.000 2.255 83 V HA -0.306 3.814 4.120 0.000 0.000 0.247 83 V C 2.248 178.374 176.094 0.053 0.000 1.051 83 V CA 1.758 64.096 62.300 0.063 0.000 1.018 83 V CB -0.662 31.201 31.823 0.066 0.000 0.641 83 V HN 0.379 nan 8.190 nan 0.000 0.445 84 L N -0.591 120.662 121.223 0.050 0.000 2.081 84 L HA -0.232 4.108 4.340 0.000 0.000 0.212 84 L C 2.815 179.700 176.870 0.025 0.000 1.080 84 L CA 1.785 56.648 54.840 0.039 0.000 0.754 84 L CB -0.615 41.468 42.059 0.039 0.000 0.893 84 L HN 0.244 nan 8.230 nan 0.000 0.433 85 R N -0.559 119.962 120.500 0.034 0.000 2.096 85 R HA -0.136 4.204 4.340 0.000 0.000 0.235 85 R C 2.224 178.549 176.300 0.042 0.000 1.127 85 R CA 0.971 57.091 56.100 0.034 0.000 0.968 85 R CB -0.177 30.150 30.300 0.045 0.000 0.861 85 R HN 0.315 nan 8.270 nan 0.000 0.440 86 E N 0.751 120.993 120.200 0.070 0.000 2.150 86 E HA -0.116 4.234 4.350 0.000 0.000 0.193 86 E C 2.001 178.571 176.600 -0.050 0.000 0.985 86 E CA 0.844 57.312 56.400 0.113 0.000 0.814 86 E CB -0.107 29.715 29.700 0.205 0.000 0.752 86 E HN 0.361 nan 8.360 nan 0.000 0.466 87 I N 0.353 120.888 120.570 -0.059 0.000 2.208 87 I HA -0.265 3.905 4.170 0.000 0.000 0.245 87 I C 2.334 178.353 176.117 -0.163 0.000 1.097 87 I CA 0.808 62.033 61.300 -0.125 0.000 1.363 87 I CB -0.292 37.673 38.000 -0.058 0.000 1.051 87 I HN -0.058 nan 8.210 nan 0.000 0.413 88 V N 0.903 120.758 119.914 -0.099 0.000 2.358 88 V HA -0.277 3.843 4.120 0.000 0.000 0.246 88 V C 2.695 178.704 176.094 -0.142 0.000 1.047 88 V CA 1.956 64.198 62.300 -0.097 0.000 1.035 88 V CB -1.032 30.764 31.823 -0.046 0.000 0.658 88 V HN 0.495 nan 8.190 nan 0.000 0.452 89 A N -0.947 121.801 122.820 -0.120 0.000 1.877 89 A HA -0.287 4.033 4.320 0.000 0.000 0.216 89 A C 2.441 179.780 177.584 -0.409 0.000 1.186 89 A CA 2.108 54.091 52.037 -0.090 0.000 0.620 89 A CB -1.255 17.840 19.000 0.158 0.000 0.822 89 A HN 0.595 nan 8.150 nan 0.000 0.443 90 C N 0.012 118.773 119.300 -0.898 0.000 2.413 90 C HA -0.130 4.331 4.460 0.000 0.000 0.277 90 C C 3.223 177.761 174.990 -0.753 0.000 1.228 90 C CA 2.425 60.477 59.018 -1.609 0.000 1.731 90 C CB -1.487 25.255 27.740 -1.662 0.000 2.042 90 C HN 0.746 nan 8.230 nan 0.000 0.468 91 T N -1.164 113.118 114.554 -0.453 0.000 2.881 91 T HA -0.214 4.136 4.350 0.000 0.000 0.270 91 T C 1.884 176.450 174.700 -0.223 0.000 1.068 91 T CA 1.818 63.758 62.100 -0.266 0.000 1.131 91 T CB -0.505 68.254 68.868 -0.182 0.000 0.871 91 T HN 0.730 nan 8.240 nan 0.000 0.479 92 K N 1.277 121.536 120.400 -0.234 0.000 2.103 92 K HA 0.168 4.489 4.320 0.000 0.000 0.204 92 K C 2.582 179.044 176.600 -0.231 0.000 1.052 92 K CA 0.952 57.129 56.287 -0.182 0.000 0.945 92 K CB -0.447 31.974 32.500 -0.133 0.000 0.722 92 K HN 0.405 nan 8.250 nan 0.000 0.443 93 A N 0.099 122.729 122.820 -0.317 0.000 1.968 93 A HA 0.011 4.331 4.320 0.000 0.000 0.217 93 A C 0.567 177.656 177.584 -0.825 0.000 1.169 93 A CA 0.777 52.525 52.037 -0.481 0.000 0.638 93 A CB -0.029 18.761 19.000 -0.351 0.000 0.812 93 A HN 0.279 nan 8.150 nan 0.000 0.446 94 F N -0.413 119.366 119.950 -0.285 0.000 2.523 94 F HA 0.295 4.822 4.527 0.000 0.000 0.322 94 F C -1.698 173.977 175.800 -0.209 0.000 1.361 94 F CA -1.650 56.198 58.000 -0.253 0.000 1.151 94 F CB 1.515 40.275 39.000 -0.400 0.000 1.391 94 F HN 0.087 nan 8.300 nan 0.000 0.566 95 P HA -0.142 nan 4.420 nan 0.000 0.225 95 P C 0.589 177.843 177.300 -0.077 0.000 1.148 95 P CA 1.377 64.425 63.100 -0.086 0.000 0.779 95 P CB 0.496 32.140 31.700 -0.092 0.000 0.780 96 D N -0.773 119.601 120.400 -0.044 0.000 2.395 96 D HA 0.232 4.872 4.640 0.000 0.000 0.213 96 D C 0.496 176.720 176.300 -0.127 0.000 1.110 96 D CA -0.071 53.881 54.000 -0.080 0.000 0.835 96 D CB 0.770 41.544 40.800 -0.044 0.000 0.965 96 D HN 0.089 nan 8.370 nan 0.000 0.505 97 A N 0.154 122.921 122.820 -0.088 0.000 2.279 97 A HA 0.444 4.764 4.320 0.000 0.000 0.303 97 A C -0.731 176.698 177.584 -0.259 0.000 1.108 97 A CA -0.413 51.551 52.037 -0.123 0.000 0.830 97 A CB 0.365 19.380 19.000 0.025 0.000 1.106 97 A HN 0.040 nan 8.150 nan 0.000 0.493 98 Y N 0.297 120.428 120.300 -0.283 0.000 2.442 98 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 98 Y C 0.319 176.097 175.900 -0.202 0.000 1.129 98 Y CA 0.456 58.355 58.100 -0.336 0.000 1.365 98 Y CB 0.706 38.810 38.460 -0.592 0.000 1.233 98 Y HN 0.294 nan 8.280 nan 0.000 0.529 99 V N 4.843 124.830 119.914 0.122 0.000 2.709 99 V HA 0.616 4.736 4.120 0.000 0.000 0.308 99 V C -0.598 175.629 176.094 0.223 0.000 1.062 99 V CA -1.197 61.215 62.300 0.188 0.000 0.901 99 V CB 2.016 33.853 31.823 0.023 0.000 1.003 99 V HN 0.799 nan 8.190 nan 0.000 0.425 100 R N 3.602 124.249 120.500 0.244 0.000 2.686 100 R HA 0.808 5.149 4.340 0.000 0.000 0.283 100 R C -1.835 174.393 176.300 -0.120 0.000 0.978 100 R CA -0.875 55.237 56.100 0.019 0.000 0.897 100 R CB 2.165 32.440 30.300 -0.043 0.000 1.192 100 R HN 0.541 nan 8.270 nan 0.000 0.457 101 L N 3.743 124.750 121.223 -0.360 0.000 2.275 101 L HA 0.470 4.810 4.340 0.000 0.000 0.288 101 L C -0.565 176.053 176.870 -0.420 0.000 1.046 101 L CA -0.346 54.255 54.840 -0.397 0.000 0.805 101 L CB 1.620 43.347 42.059 -0.553 0.000 1.193 101 L HN 0.646 nan 8.230 nan 0.000 0.426 102 V N 2.349 122.078 119.914 -0.308 0.000 3.074 102 V HA 1.064 5.184 4.120 0.000 0.000 0.314 102 V C -0.496 175.353 176.094 -0.408 0.000 1.117 102 V CA -0.287 61.783 62.300 -0.383 0.000 1.014 102 V CB 1.420 32.953 31.823 -0.483 0.000 1.057 102 V HN 1.087 nan 8.190 nan 0.000 0.438 103 A N 1.484 124.014 122.820 -0.483 0.000 2.475 103 A HA 0.927 5.247 4.320 0.000 0.000 0.301 103 A C -1.454 175.781 177.584 -0.581 0.000 1.059 103 A CA -0.463 51.340 52.037 -0.390 0.000 0.710 103 A CB 1.487 20.463 19.000 -0.040 0.000 1.288 103 A HN 0.814 nan 8.150 nan 0.000 0.408 104 F N 0.826 120.742 119.950 -0.057 0.000 2.480 104 F HA 0.491 5.018 4.527 0.000 0.000 0.329 104 F C 0.145 175.892 175.800 -0.088 0.000 1.091 104 F CA -0.592 57.355 58.000 -0.089 0.000 0.972 104 F CB 1.904 40.898 39.000 -0.009 0.000 1.150 104 F HN 0.541 nan 8.300 nan 0.000 0.467 105 D N 1.938 122.353 120.400 0.025 0.000 2.329 105 D HA 0.101 4.741 4.640 0.000 0.000 0.232 105 D C 0.635 177.016 176.300 0.134 0.000 1.088 105 D CA -0.351 53.685 54.000 0.059 0.000 0.835 105 D CB 0.687 41.416 40.800 -0.119 0.000 1.078 105 D HN 0.554 nan 8.370 nan 0.000 0.495 106 N N 3.551 122.357 118.700 0.176 0.000 2.463 106 N HA -0.138 4.603 4.740 0.000 0.000 0.181 106 N C 0.842 176.402 175.510 0.085 0.000 1.078 106 N CA 0.555 53.678 53.050 0.122 0.000 0.902 106 N CB 0.179 38.746 38.487 0.134 0.000 0.970 106 N HN 0.350 nan 8.380 nan 0.000 0.451 107 Q N 1.310 121.170 119.800 0.099 0.000 1.994 107 Q HA 0.035 4.375 4.340 0.000 0.000 0.198 107 Q C 1.502 177.535 176.000 0.055 0.000 0.976 107 Q CA 1.371 57.220 55.803 0.076 0.000 0.828 107 Q CB -0.267 28.527 28.738 0.093 0.000 0.894 107 Q HN 0.477 nan 8.270 nan 0.000 0.432 108 K N 0.737 121.170 120.400 0.055 0.000 2.432 108 K HA -0.024 4.296 4.320 0.000 0.000 0.196 108 K C 0.170 176.784 176.600 0.023 0.000 1.038 108 K CA -0.052 56.254 56.287 0.032 0.000 0.986 108 K CB 0.110 32.623 32.500 0.021 0.000 0.782 108 K HN 0.202 nan 8.250 nan 0.000 0.485 109 Q N 0.905 120.724 119.800 0.031 0.000 2.434 109 Q HA -0.207 4.133 4.340 0.000 0.000 0.366 109 Q C -1.618 174.395 176.000 0.022 0.000 1.398 109 Q CA 0.191 56.006 55.803 0.020 0.000 1.074 109 Q CB -0.861 27.878 28.738 0.002 0.000 1.236 109 Q HN 0.119 nan 8.270 nan 0.000 0.329 110 V N 1.659 121.604 119.914 0.051 0.000 3.167 110 V HA 0.254 4.375 4.120 0.000 0.000 0.293 110 V C -1.108 175.061 176.094 0.125 0.000 1.379 110 V CA -0.579 61.758 62.300 0.062 0.000 1.019 110 V CB 2.191 34.013 31.823 -0.002 0.000 1.115 110 V HN 0.533 nan 8.190 nan 0.000 0.442 111 Q N 2.778 122.677 119.800 0.166 0.000 2.289 111 Q HA 0.230 4.570 4.340 0.000 0.000 0.273 111 Q C 0.164 176.050 176.000 -0.190 0.000 1.029 111 Q CA 0.470 56.273 55.803 0.001 0.000 0.896 111 Q CB 0.976 29.682 28.738 -0.054 0.000 1.182 111 Q HN 0.744 nan 8.270 nan 0.000 0.385 112 I N 4.434 124.786 120.570 -0.363 0.000 4.057 112 I HA 0.156 4.326 4.170 0.000 0.000 0.334 112 I C -0.378 175.487 176.117 -0.421 0.000 1.308 112 I CA 0.167 61.162 61.300 -0.508 0.000 1.125 112 I CB 0.584 37.970 38.000 -1.022 0.000 1.034 112 I HN 0.790 nan 8.210 nan 0.000 0.401 113 M N -1.513 117.903 119.600 -0.307 0.000 2.833 113 M HA 0.761 5.241 4.480 0.000 0.000 0.270 113 M C -0.915 175.306 176.300 -0.131 0.000 1.209 113 M CA -0.417 54.809 55.300 -0.125 0.000 0.826 113 M CB 1.528 34.172 32.600 0.073 0.000 1.657 113 M HN -0.206 nan 8.290 nan 0.000 0.492 114 G N 1.239 110.026 108.800 -0.022 0.000 2.443 114 G HA2 0.592 4.553 3.960 0.000 0.000 0.303 114 G HA3 0.592 4.553 3.960 0.000 0.000 0.303 114 G C -2.025 172.919 174.900 0.074 0.000 1.613 114 G CA -0.482 44.559 45.100 -0.097 0.000 0.879 114 G HN 1.788 nan 8.290 nan 0.000 0.632 115 F N -0.087 119.847 119.950 -0.027 0.000 2.703 115 F HA 0.744 5.271 4.527 0.000 0.000 0.308 115 F C -1.266 174.575 175.800 0.068 0.000 1.126 115 F CA -1.600 56.427 58.000 0.045 0.000 0.959 115 F CB 1.192 40.317 39.000 0.208 0.000 1.297 115 F HN 0.551 nan 8.300 nan 0.000 0.441 116 L N 2.850 124.203 121.223 0.217 0.000 2.455 116 L HA 0.422 4.762 4.340 0.000 0.000 0.272 116 L C 0.798 177.761 176.870 0.156 0.000 1.174 116 L CA 0.262 55.172 54.840 0.118 0.000 0.869 116 L CB 1.509 43.607 42.059 0.065 0.000 1.130 116 L HN 0.797 nan 8.230 nan 0.000 0.474 117 V N 0.913 120.858 119.914 0.053 0.000 3.635 117 V HA 0.327 4.447 4.120 0.000 0.000 0.266 117 V C 0.206 176.310 176.094 0.016 0.000 1.316 117 V CA 0.166 62.505 62.300 0.065 0.000 1.060 117 V CB -0.324 31.506 31.823 0.011 0.000 0.820 117 V HN 0.849 nan 8.190 nan 0.000 0.447 118 Q N 1.562 121.351 119.800 -0.018 0.000 2.320 118 Q HA 0.522 4.862 4.340 0.000 0.000 0.272 118 Q C -1.100 174.818 176.000 -0.136 0.000 1.023 118 Q CA -0.771 54.989 55.803 -0.072 0.000 0.855 118 Q CB 2.615 31.301 28.738 -0.086 0.000 1.367 118 Q HN 0.678 nan 8.270 nan 0.000 0.406 119 R N 2.118 122.496 120.500 -0.203 0.000 2.832 119 R HA 0.750 5.090 4.340 0.000 0.000 0.271 119 R C -2.671 173.385 176.300 -0.406 0.000 0.996 119 R CA -1.809 54.056 56.100 -0.393 0.000 0.977 119 R CB 1.235 31.354 30.300 -0.302 0.000 1.168 119 R HN 0.317 nan 8.270 nan 0.000 0.482 120 P HA 0.056 nan 4.420 nan 0.000 0.270 120 P C -0.808 176.366 177.300 -0.209 0.000 1.223 120 P CA -0.188 62.685 63.100 -0.378 0.000 0.785 120 P CB 0.531 31.966 31.700 -0.441 0.000 0.923 128 P HA -0.022 nan 4.420 nan 0.000 0.266 128 P C 0.498 177.770 177.300 -0.046 0.000 1.180 128 P CA 0.518 63.600 63.100 -0.030 0.000 0.765 128 P CB 0.519 32.201 31.700 -0.030 0.000 0.806 129 A N 3.020 125.829 122.820 -0.018 0.000 2.139 129 A HA -0.213 4.107 4.320 0.000 0.000 0.221 129 A C 1.573 179.152 177.584 -0.010 0.000 1.159 129 A CA 1.882 53.916 52.037 -0.004 0.000 0.662 129 A CB -0.794 18.221 19.000 0.026 0.000 0.796 129 A HN 0.779 nan 8.150 nan 0.000 0.463 130 N N -2.008 116.676 118.700 -0.027 0.000 2.227 130 N HA 0.029 4.770 4.740 0.000 0.000 0.196 130 N C 0.760 176.233 175.510 -0.061 0.000 1.142 130 N CA 0.074 53.110 53.050 -0.023 0.000 0.887 130 N CB -0.037 38.447 38.487 -0.006 0.000 1.022 130 N HN 0.280 nan 8.380 nan 0.000 0.500 131 K N 0.966 121.311 120.400 -0.092 0.000 2.476 131 K HA 0.225 4.545 4.320 0.000 0.000 0.196 131 K C 1.085 177.558 176.600 -0.211 0.000 1.025 131 K CA -0.180 56.038 56.287 -0.116 0.000 1.138 131 K CB 0.409 32.855 32.500 -0.090 0.000 0.860 131 K HN 0.236 nan 8.250 nan 0.000 0.515 132 R N 0.540 120.854 120.500 -0.310 0.000 2.236 132 R HA -0.002 4.338 4.340 0.000 0.000 0.208 132 R C 0.680 176.564 176.300 -0.692 0.000 1.036 132 R CA 0.489 56.193 56.100 -0.660 0.000 1.001 132 R CB 0.228 29.951 30.300 -0.961 0.000 0.896 132 R HN 0.046 nan 8.270 nan 0.000 0.464 133 S N -0.166 115.356 115.700 -0.296 0.000 2.566 133 S HA 0.646 5.117 4.470 0.000 0.000 0.298 133 S C -0.175 174.391 174.600 -0.056 0.000 1.083 133 S CA -0.911 57.231 58.200 -0.096 0.000 0.978 133 S CB 2.345 65.600 63.200 0.090 0.000 1.073 133 S HN 0.014 nan 8.310 nan 0.000 0.491 134 V N 0.000 119.903 119.914 -0.018 0.000 2.409 134 V HA 0.000 4.120 4.120 0.000 0.000 0.244 134 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 134 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556