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 1ewj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 D N 1.558 121.958 120.400 -0.000 0.000 2.399 3 D HA 0.497 5.134 4.640 -0.006 0.000 0.241 3 D C 0.274 176.575 176.300 0.002 0.000 1.133 3 D CA 0.779 54.779 54.000 -0.001 0.000 0.890 3 D CB 0.503 41.301 40.800 -0.002 0.000 1.201 3 D HN 0.854 nan 8.370 nan 0.000 0.432 4 Q N -0.332 119.471 119.800 0.004 0.000 2.766 4 Q HA 0.507 4.844 4.340 -0.006 0.000 0.240 4 Q C -2.308 173.699 176.000 0.011 0.000 0.993 4 Q CA -1.022 54.786 55.803 0.008 0.000 1.006 4 Q CB 0.362 29.107 28.738 0.011 0.000 1.804 4 Q HN 0.388 nan 8.270 nan 0.000 0.464 5 A N 2.119 124.947 122.820 0.012 0.000 2.276 5 A HA 0.796 5.112 4.320 -0.006 0.000 0.316 5 A C -0.057 177.541 177.584 0.023 0.000 1.229 5 A CA 0.178 52.225 52.037 0.017 0.000 0.851 5 A CB 1.136 20.144 19.000 0.014 0.000 1.165 5 A HN 0.814 nan 8.150 nan 0.000 0.513 6 T N 0.838 115.411 114.554 0.032 0.000 2.918 6 T HA 0.812 5.158 4.350 -0.006 0.000 0.286 6 T C -2.576 172.142 174.700 0.030 0.000 1.026 6 T CA -1.677 60.442 62.100 0.031 0.000 1.031 6 T CB 1.332 70.226 68.868 0.043 0.000 1.046 6 T HN 0.431 nan 8.240 nan 0.000 0.479 7 P HA 0.434 nan 4.420 nan 0.000 0.278 7 P C -1.112 176.164 177.300 -0.039 0.000 1.266 7 P CA -0.822 62.271 63.100 -0.011 0.000 0.807 7 P CB 0.385 32.056 31.700 -0.048 0.000 1.094 8 N N -0.149 118.558 118.700 0.012 0.000 2.491 8 N HA 0.429 5.165 4.740 -0.006 0.000 0.274 8 N C -1.026 174.459 175.510 -0.041 0.000 1.023 8 N CA -0.515 52.560 53.050 0.042 0.000 0.902 8 N CB 1.005 39.681 38.487 0.315 0.000 1.267 8 N HN 0.217 nan 8.380 nan 0.000 0.503 9 L N 2.698 123.614 121.223 -0.511 0.000 2.342 9 L HA 0.679 5.015 4.340 -0.006 0.000 0.271 9 L C -2.260 173.913 176.870 -1.161 0.000 1.008 9 L CA -2.168 52.250 54.840 -0.703 0.000 0.818 9 L CB 2.015 43.662 42.059 -0.687 0.000 1.296 9 L HN 0.267 nan 8.230 nan 0.000 0.427 10 P HA 0.119 nan 4.420 nan 0.000 0.278 10 P C -1.006 176.055 177.300 -0.397 0.000 1.238 10 P CA -0.356 61.986 63.100 -1.263 0.000 0.794 10 P CB 1.819 33.044 31.700 -0.793 0.000 0.955 11 S N 2.043 117.612 115.700 -0.219 0.000 2.614 11 S HA 0.332 4.799 4.470 -0.006 0.000 0.288 11 S C 0.694 175.265 174.600 -0.049 0.000 1.137 11 S CA -0.722 57.462 58.200 -0.026 0.000 0.992 11 S CB 0.923 64.205 63.200 0.136 0.000 1.026 11 S HN 0.306 nan 8.310 nan 0.000 0.486 12 R N 1.820 122.283 120.500 -0.061 0.000 2.299 12 R HA 0.179 4.515 4.340 -0.006 0.000 0.197 12 R C -0.628 175.613 176.300 -0.097 0.000 0.971 12 R CA 0.514 56.568 56.100 -0.076 0.000 1.030 12 R CB 0.202 30.469 30.300 -0.055 0.000 0.932 12 R HN 0.641 nan 8.270 nan 0.000 0.477 13 D N -1.245 119.106 120.400 -0.082 0.000 2.369 13 D HA -0.014 4.623 4.640 -0.006 0.000 0.212 13 D C 0.262 176.587 176.300 0.042 0.000 1.326 13 D CA -0.457 53.497 54.000 -0.077 0.000 0.933 13 D CB -0.082 40.693 40.800 -0.042 0.000 1.516 13 D HN -0.125 nan 8.370 nan 0.000 0.557 14 F N 1.056 120.946 119.950 -0.100 0.000 2.192 14 F HA -0.213 4.310 4.527 -0.007 0.000 0.301 14 F C 1.754 177.483 175.800 -0.118 0.000 1.079 14 F CA 0.608 58.523 58.000 -0.141 0.000 1.303 14 F CB 0.250 39.190 39.000 -0.101 0.000 1.024 14 F HN 0.363 nan 8.300 nan 0.000 0.494 15 D N 0.301 120.772 120.400 0.118 0.000 2.077 15 D HA -0.142 4.494 4.640 -0.006 0.000 0.193 15 D C 2.265 178.587 176.300 0.036 0.000 0.989 15 D CA 1.763 55.796 54.000 0.055 0.000 0.831 15 D CB -0.576 40.245 40.800 0.034 0.000 0.979 15 D HN 0.145 nan 8.370 nan 0.000 0.449 16 S N 0.612 116.329 115.700 0.028 0.000 2.359 16 S HA -0.181 4.286 4.470 -0.006 0.000 0.222 16 S C 2.199 176.829 174.600 0.050 0.000 1.038 16 S CA 1.834 60.052 58.200 0.030 0.000 1.051 16 S CB -0.919 62.284 63.200 0.006 0.000 0.944 16 S HN 0.278 nan 8.310 nan 0.000 0.433 17 T N 2.792 117.350 114.554 0.007 0.000 2.597 17 T HA -0.223 4.124 4.350 -0.006 0.000 0.267 17 T C 2.172 176.917 174.700 0.076 0.000 1.053 17 T CA 1.724 63.813 62.100 -0.018 0.000 1.165 17 T CB -0.889 67.784 68.868 -0.325 0.000 0.863 17 T HN 0.535 nan 8.240 nan 0.000 0.427 18 A N 1.392 124.182 122.820 -0.049 0.000 1.917 18 A HA 0.032 4.349 4.320 -0.006 0.000 0.219 18 A C 2.652 180.280 177.584 0.073 0.000 1.182 18 A CA 2.227 54.254 52.037 -0.016 0.000 0.633 18 A CB -1.206 17.766 19.000 -0.047 0.000 0.819 18 A HN 0.569 nan 8.150 nan 0.000 0.448 19 A N -1.204 121.657 122.820 0.068 0.000 1.858 19 A HA -0.069 4.247 4.320 -0.006 0.000 0.216 19 A C 2.090 179.706 177.584 0.053 0.000 1.190 19 A CA 1.626 53.696 52.037 0.055 0.000 0.617 19 A CB -0.798 18.229 19.000 0.046 0.000 0.827 19 A HN 0.778 nan 8.150 nan 0.000 0.443 20 F N -0.932 118.976 119.950 -0.070 0.000 2.216 20 F HA -0.180 4.343 4.527 -0.006 0.000 0.300 20 F C 1.846 177.493 175.800 -0.254 0.000 1.085 20 F CA 1.634 59.525 58.000 -0.182 0.000 1.326 20 F CB -0.165 38.668 39.000 -0.279 0.000 1.027 20 F HN 0.308 nan 8.300 nan 0.000 0.497 21 Y N -0.326 119.956 120.300 -0.030 0.000 2.510 21 Y HA 0.058 4.605 4.550 -0.005 0.000 0.273 21 Y C 2.204 178.110 175.900 0.011 0.000 1.119 21 Y CA 0.635 58.678 58.100 -0.095 0.000 1.286 21 Y CB -0.305 38.103 38.460 -0.088 0.000 1.061 21 Y HN 0.074 nan 8.280 nan 0.000 0.542 22 E N 0.268 120.542 120.200 0.123 0.000 2.208 22 E HA -0.140 4.206 4.350 -0.006 0.000 0.193 22 E C 1.864 178.480 176.600 0.027 0.000 0.988 22 E CA 0.589 57.053 56.400 0.107 0.000 0.828 22 E CB 0.067 29.803 29.700 0.060 0.000 0.763 22 E HN 0.299 nan 8.360 nan 0.000 0.478 23 R N -0.300 120.148 120.500 -0.086 0.000 2.280 23 R HA 0.042 4.378 4.340 -0.006 0.000 0.207 23 R C 1.483 177.690 176.300 -0.155 0.000 1.043 23 R CA 0.465 56.477 56.100 -0.146 0.000 1.006 23 R CB 0.217 30.370 30.300 -0.245 0.000 0.885 23 R HN 0.181 nan 8.270 nan 0.000 0.467 24 L N -1.934 119.235 121.223 -0.089 0.000 2.616 24 L HA 0.290 4.627 4.340 -0.006 0.000 0.229 24 L C 1.132 178.074 176.870 0.120 0.000 1.110 24 L CA 0.446 55.259 54.840 -0.044 0.000 0.884 24 L CB 0.787 42.837 42.059 -0.015 0.000 1.115 24 L HN 0.423 nan 8.230 nan 0.000 0.481 25 G N -0.729 108.161 108.800 0.149 0.000 2.296 25 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.188 25 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.188 25 G C 0.073 175.010 174.900 0.063 0.000 1.000 25 G CA -0.689 44.454 45.100 0.072 0.000 0.672 25 G HN 0.042 nan 8.290 nan 0.000 0.483 26 F N 1.328 121.335 119.950 0.095 0.000 2.406 26 F HA 0.623 5.146 4.527 -0.006 0.000 0.327 26 F C 1.234 177.079 175.800 0.075 0.000 1.153 26 F CA 0.897 58.965 58.000 0.112 0.000 1.218 26 F CB 1.366 40.474 39.000 0.181 0.000 1.215 26 F HN 0.274 nan 8.300 nan 0.000 0.570 27 G N 0.628 109.569 108.800 0.234 0.000 2.766 27 G HA2 0.606 4.563 3.960 -0.006 0.000 0.288 27 G HA3 0.606 4.563 3.960 -0.006 0.000 0.288 27 G C -1.633 173.346 174.900 0.132 0.000 1.408 27 G CA -0.876 44.308 45.100 0.139 0.000 0.852 27 G HN 0.483 nan 8.290 nan 0.000 0.487 28 I N 1.582 122.201 120.570 0.083 0.000 2.304 28 I HA 0.158 4.324 4.170 -0.006 0.000 0.291 28 I C 0.815 176.983 176.117 0.086 0.000 1.018 28 I CA -0.373 60.968 61.300 0.068 0.000 1.260 28 I CB 1.782 39.793 38.000 0.018 0.000 1.390 28 I HN 0.154 nan 8.210 nan 0.000 0.475 29 V N 7.470 127.462 119.914 0.129 0.000 2.878 29 V HA 0.070 4.187 4.120 -0.006 0.000 0.250 29 V C 0.102 176.346 176.094 0.250 0.000 1.075 29 V CA 0.903 63.298 62.300 0.159 0.000 1.096 29 V CB -0.030 31.891 31.823 0.163 0.000 0.724 29 V HN 0.642 nan 8.190 nan 0.000 0.467 30 F N -0.311 119.676 119.950 0.062 0.000 2.703 30 F HA 0.641 5.164 4.527 -0.005 0.000 0.308 30 F C -0.882 174.949 175.800 0.053 0.000 1.126 30 F CA -1.090 56.955 58.000 0.074 0.000 0.959 30 F CB 1.262 40.331 39.000 0.115 0.000 1.297 30 F HN -0.173 nan 8.300 nan 0.000 0.441 31 R N 4.429 124.306 120.500 -1.039 0.000 2.659 31 R HA 0.260 4.596 4.340 -0.006 0.000 0.290 31 R C -1.982 173.915 176.300 -0.673 0.000 1.253 31 R CA -0.454 55.262 56.100 -0.640 0.000 1.010 31 R CB 0.990 31.119 30.300 -0.286 0.000 1.236 31 R HN 0.811 nan 8.270 nan 0.000 0.413 32 D N 1.799 121.988 120.400 -0.352 0.000 2.530 32 D HA 0.411 5.048 4.640 -0.006 0.000 0.282 32 D C 0.748 177.181 176.300 0.222 0.000 1.204 32 D CA 0.186 54.195 54.000 0.015 0.000 1.093 32 D CB 1.629 42.672 40.800 0.406 0.000 1.154 32 D HN 0.547 nan 8.370 nan 0.000 0.593 33 A N -1.081 121.895 122.820 0.261 0.000 2.132 33 A HA 0.257 4.574 4.320 -0.006 0.000 0.213 33 A C 1.344 179.126 177.584 0.329 0.000 1.154 33 A CA 1.293 53.475 52.037 0.241 0.000 0.753 33 A CB 0.133 19.217 19.000 0.141 0.000 0.826 33 A HN 0.473 nan 8.150 nan 0.000 0.469 34 G N -3.004 106.083 108.800 0.478 0.000 3.342 34 G HA2 0.340 4.296 3.960 -0.006 0.000 0.252 34 G HA3 0.340 4.296 3.960 -0.006 0.000 0.252 34 G C -0.332 175.072 174.900 0.841 0.000 1.011 34 G CA -0.175 45.254 45.100 0.548 0.000 0.869 34 G HN 0.288 nan 8.290 nan 0.000 0.514 35 W N 0.905 122.519 121.300 0.522 0.000 3.211 35 W HA 0.688 5.348 4.660 -0.000 0.000 0.335 35 W C -1.863 174.722 176.519 0.111 0.000 1.113 35 W CA -0.899 56.646 57.345 0.334 0.000 1.235 35 W CB 1.808 31.478 29.460 0.351 0.000 1.365 35 W HN -0.083 nan 8.180 nan 0.000 0.476 36 M N 7.010 126.301 119.600 -0.514 0.000 2.457 36 M HA 0.582 5.059 4.480 -0.006 0.000 0.300 36 M C -1.921 174.290 176.300 -0.149 0.000 1.141 36 M CA -0.480 54.598 55.300 -0.370 0.000 0.901 36 M CB 2.269 34.327 32.600 -0.903 0.000 1.687 36 M HN 0.326 nan 8.290 nan 0.000 0.449 37 I N 5.439 126.076 120.570 0.112 0.000 2.436 37 I HA 0.444 4.611 4.170 -0.006 0.000 0.289 37 I C -0.977 175.231 176.117 0.151 0.000 1.010 37 I CA -0.697 60.702 61.300 0.164 0.000 1.098 37 I CB 1.848 40.010 38.000 0.269 0.000 1.266 37 I HN 0.677 nan 8.210 nan 0.000 0.434 38 L N 5.159 126.494 121.223 0.186 0.000 2.298 38 L HA 0.727 5.064 4.340 -0.006 0.000 0.268 38 L C -0.569 176.518 176.870 0.362 0.000 1.010 38 L CA -0.741 54.252 54.840 0.255 0.000 0.812 38 L CB 1.848 44.046 42.059 0.232 0.000 1.331 38 L HN 0.585 nan 8.230 nan 0.000 0.450 39 Q N 1.305 121.377 119.800 0.454 0.000 2.518 39 Q HA 0.317 4.654 4.340 -0.006 0.000 0.254 39 Q C -1.722 174.097 176.000 -0.301 0.000 0.962 39 Q CA -0.768 55.143 55.803 0.181 0.000 0.982 39 Q CB 2.066 30.858 28.738 0.090 0.000 1.516 39 Q HN 0.606 nan 8.270 nan 0.000 0.426 40 R N 3.049 123.024 120.500 -0.875 0.000 2.521 40 R HA 0.552 4.888 4.340 -0.006 0.000 0.295 40 R C 0.150 176.193 176.300 -0.428 0.000 1.183 40 R CA 0.720 56.286 56.100 -0.890 0.000 0.957 40 R CB 0.795 30.084 30.300 -1.686 0.000 1.171 40 R HN 1.018 nan 8.270 nan 0.000 0.494 41 G N 3.789 112.461 108.800 -0.214 0.000 2.531 41 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.274 41 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.274 41 G C 0.144 174.998 174.900 -0.077 0.000 1.159 41 G CA 0.343 45.378 45.100 -0.109 0.000 0.969 41 G HN 0.667 nan 8.290 nan 0.000 0.554 42 D N 1.031 121.404 120.400 -0.045 0.000 2.340 42 D HA 0.115 4.752 4.640 -0.006 0.000 0.220 42 D C 1.086 177.388 176.300 0.003 0.000 1.039 42 D CA 0.279 54.270 54.000 -0.014 0.000 0.866 42 D CB 0.284 41.083 40.800 -0.002 0.000 0.913 42 D HN 0.350 nan 8.370 nan 0.000 0.523 43 L N 1.489 122.705 121.223 -0.012 0.000 2.315 43 L HA 0.307 4.644 4.340 -0.006 0.000 0.283 43 L C 0.120 177.077 176.870 0.145 0.000 1.089 43 L CA -0.166 54.721 54.840 0.078 0.000 0.833 43 L CB 0.606 42.746 42.059 0.136 0.000 1.170 43 L HN -0.129 nan 8.230 nan 0.000 0.442 44 M N 5.459 125.158 119.600 0.165 0.000 2.259 44 M HA 0.621 5.098 4.480 -0.006 0.000 0.304 44 M C -1.879 174.491 176.300 0.117 0.000 1.019 44 M CA -0.249 55.154 55.300 0.171 0.000 0.922 44 M CB 1.689 34.349 32.600 0.099 0.000 1.600 44 M HN 0.415 nan 8.290 nan 0.000 0.433 45 L N 3.813 125.086 121.223 0.084 0.000 2.381 45 L HA 0.641 4.977 4.340 -0.006 0.000 0.268 45 L C -0.763 175.946 176.870 -0.268 0.000 0.997 45 L CA -0.557 54.175 54.840 -0.180 0.000 0.818 45 L CB 2.339 44.171 42.059 -0.378 0.000 1.310 45 L HN 0.697 nan 8.230 nan 0.000 0.416 46 E N 2.145 122.082 120.200 -0.438 0.000 2.199 46 E HA 0.592 4.939 4.350 -0.006 0.000 0.269 46 E C -1.520 174.551 176.600 -0.883 0.000 0.899 46 E CA -0.565 55.588 56.400 -0.412 0.000 0.772 46 E CB 2.259 31.962 29.700 0.006 0.000 1.155 46 E HN 0.213 nan 8.360 nan 0.000 0.408 47 F N 1.947 121.404 119.950 -0.822 0.000 2.575 47 F HA 0.585 5.108 4.527 -0.006 0.000 0.330 47 F C -0.230 174.977 175.800 -0.988 0.000 1.056 47 F CA -1.027 56.471 58.000 -0.838 0.000 0.964 47 F CB 1.025 39.636 39.000 -0.649 0.000 1.258 47 F HN 0.352 nan 8.300 nan 0.000 0.484 48 F N -0.250 119.545 119.950 -0.259 0.000 2.599 48 F HA 0.884 5.407 4.527 -0.005 0.000 0.311 48 F C -0.782 175.185 175.800 0.278 0.000 1.076 48 F CA -2.141 55.858 58.000 -0.003 0.000 0.937 48 F CB 0.685 39.667 39.000 -0.030 0.000 1.282 48 F HN 0.602 nan 8.300 nan 0.000 0.460 49 A N 1.475 124.595 122.820 0.500 0.000 2.409 49 A HA 0.415 4.732 4.320 -0.006 0.000 0.267 49 A C -0.881 176.912 177.584 0.349 0.000 1.127 49 A CA -0.038 52.085 52.037 0.143 0.000 0.795 49 A CB -0.465 18.480 19.000 -0.092 0.000 1.061 49 A HN 0.907 nan 8.150 nan 0.000 0.502 50 H N 4.936 124.071 119.070 0.108 0.000 2.511 50 H HA 0.302 4.855 4.556 -0.005 0.000 0.228 50 H C -2.049 173.319 175.328 0.067 0.000 1.424 50 H CA -2.162 53.990 56.048 0.174 0.000 1.321 50 H CB 0.618 30.525 29.762 0.241 0.000 1.720 50 H HN 0.419 nan 8.280 nan 0.000 0.512 51 P HA -0.110 nan 4.420 nan 0.000 0.216 51 P C 1.317 178.604 177.300 -0.020 0.000 1.153 51 P CA 1.542 64.654 63.100 0.020 0.000 0.858 51 P CB -0.080 31.637 31.700 0.027 0.000 0.789 52 G N -0.035 108.788 108.800 0.039 0.000 3.340 52 G HA2 0.240 4.196 3.960 -0.006 0.000 0.240 52 G HA3 0.240 4.196 3.960 -0.006 0.000 0.240 52 G C 0.201 175.005 174.900 -0.161 0.000 1.327 52 G CA -0.238 44.862 45.100 0.000 0.000 1.170 52 G HN 0.269 nan 8.290 nan 0.000 0.520 53 L N -0.789 120.207 121.223 -0.378 0.000 2.325 53 L HA 0.616 4.953 4.340 -0.006 0.000 0.279 53 L C -1.079 175.692 176.870 -0.165 0.000 1.054 53 L CA -0.919 53.647 54.840 -0.456 0.000 0.804 53 L CB 1.953 43.594 42.059 -0.697 0.000 1.200 53 L HN -0.119 nan 8.230 nan 0.000 0.436 54 D N 5.131 125.482 120.400 -0.081 0.000 2.427 54 D HA 0.370 5.007 4.640 -0.006 0.000 0.226 54 D C -2.001 174.261 176.300 -0.063 0.000 1.076 54 D CA -2.099 51.878 54.000 -0.038 0.000 0.849 54 D CB 1.995 42.797 40.800 0.004 0.000 1.052 54 D HN 0.382 nan 8.370 nan 0.000 0.515 55 P HA -0.052 nan 4.420 nan 0.000 0.223 55 P C 1.231 178.322 177.300 -0.349 0.000 1.144 55 P CA 0.807 63.707 63.100 -0.334 0.000 0.783 55 P CB 0.318 31.659 31.700 -0.599 0.000 0.771 56 L N -2.365 118.762 121.223 -0.160 0.000 2.529 56 L HA 0.221 4.557 4.340 -0.006 0.000 0.223 56 L C 1.856 178.705 176.870 -0.034 0.000 1.113 56 L CA 0.491 55.279 54.840 -0.087 0.000 0.861 56 L CB -0.281 41.781 42.059 0.004 0.000 1.012 56 L HN -0.102 nan 8.230 nan 0.000 0.461 57 A N -0.993 121.831 122.820 0.006 0.000 2.470 57 A HA 0.175 4.491 4.320 -0.006 0.000 0.251 57 A C 0.929 178.618 177.584 0.174 0.000 1.245 57 A CA -0.099 51.990 52.037 0.088 0.000 0.932 57 A CB 0.136 19.197 19.000 0.103 0.000 1.037 57 A HN 0.191 nan 8.150 nan 0.000 0.522 58 S N -1.460 114.301 115.700 0.102 0.000 2.576 58 S HA 0.254 4.720 4.470 -0.006 0.000 0.276 58 S C 0.014 174.714 174.600 0.166 0.000 1.339 58 S CA -0.004 58.314 58.200 0.196 0.000 1.039 58 S CB 0.254 63.557 63.200 0.172 0.000 0.902 58 S HN 0.448 nan 8.310 nan 0.000 0.516 59 W N 2.797 124.053 121.300 -0.074 0.000 2.870 59 W HA 0.421 5.077 4.660 -0.006 0.000 0.358 59 W C -0.448 175.992 176.519 -0.133 0.000 1.043 59 W CA -0.870 56.398 57.345 -0.127 0.000 1.692 59 W CB -0.063 29.280 29.460 -0.196 0.000 1.100 59 W HN 0.540 nan 8.180 nan 0.000 0.557 60 F N 1.943 122.016 119.950 0.205 0.000 2.459 60 F HA 0.328 4.851 4.527 -0.006 0.000 0.346 60 F C 1.313 177.157 175.800 0.075 0.000 1.128 60 F CA 0.730 58.815 58.000 0.140 0.000 1.268 60 F CB 0.681 39.756 39.000 0.125 0.000 1.161 60 F HN -0.203 nan 8.300 nan 0.000 0.583 61 S N 1.135 116.999 115.700 0.274 0.000 2.683 61 S HA 0.770 5.236 4.470 -0.006 0.000 0.269 61 S C -0.926 173.743 174.600 0.114 0.000 1.165 61 S CA -0.605 57.685 58.200 0.149 0.000 0.840 61 S CB 1.472 64.728 63.200 0.094 0.000 1.169 61 S HN 1.438 nan 8.310 nan 0.000 0.490 62 C N -0.600 118.744 119.300 0.073 0.000 3.165 62 C HA 0.795 5.252 4.460 -0.006 0.000 0.345 62 C C -0.923 174.089 174.990 0.036 0.000 1.367 62 C CA -0.666 58.380 59.018 0.046 0.000 1.205 62 C CB 0.338 28.093 27.740 0.026 0.000 1.447 62 C HN 1.259 nan 8.230 nan 0.000 0.451 63 C N 1.250 120.562 119.300 0.020 0.000 2.435 63 C HA 0.806 5.263 4.460 -0.006 0.000 0.333 63 C C -0.307 174.690 174.990 0.011 0.000 1.202 63 C CA -0.418 58.610 59.018 0.016 0.000 1.830 63 C CB 0.912 28.650 27.740 -0.003 0.000 2.326 63 C HN 0.820 nan 8.230 nan 0.000 0.507 64 L N 3.789 125.012 121.223 0.000 0.000 2.433 64 L HA 0.394 4.731 4.340 -0.006 0.000 0.256 64 L C -0.097 176.746 176.870 -0.046 0.000 1.063 64 L CA -0.104 54.716 54.840 -0.034 0.000 0.922 64 L CB 0.285 42.286 42.059 -0.097 0.000 1.238 64 L HN 0.676 nan 8.230 nan 0.000 0.466 65 R N 3.848 124.338 120.500 -0.016 0.000 2.248 65 R HA 0.495 4.832 4.340 -0.006 0.000 0.337 65 R C -0.764 175.527 176.300 -0.015 0.000 1.085 65 R CA -0.249 55.850 56.100 -0.001 0.000 0.934 65 R CB 0.572 30.880 30.300 0.013 0.000 1.034 65 R HN 0.431 nan 8.270 nan 0.000 0.465 66 L N 1.279 122.487 121.223 -0.024 0.000 2.313 66 L HA 0.350 4.686 4.340 -0.006 0.000 0.268 66 L C 0.720 177.599 176.870 0.015 0.000 1.010 66 L CA -0.811 54.017 54.840 -0.021 0.000 0.814 66 L CB 1.301 43.321 42.059 -0.065 0.000 1.304 66 L HN 0.363 nan 8.230 nan 0.000 0.441 67 D N -0.639 119.776 120.400 0.025 0.000 2.305 67 D HA -0.007 4.629 4.640 -0.006 0.000 0.206 67 D C -0.141 176.187 176.300 0.047 0.000 0.974 67 D CA 1.064 55.084 54.000 0.034 0.000 0.871 67 D CB 0.341 41.159 40.800 0.030 0.000 0.947 67 D HN 0.413 nan 8.370 nan 0.000 0.516 68 D N 0.303 120.742 120.400 0.064 0.000 2.429 68 D HA 0.033 4.670 4.640 -0.006 0.000 0.255 68 D C 0.857 177.237 176.300 0.132 0.000 1.257 68 D CA -0.400 53.653 54.000 0.088 0.000 0.890 68 D CB 0.585 41.440 40.800 0.093 0.000 1.267 68 D HN -0.156 nan 8.370 nan 0.000 0.521 69 L N 3.154 124.444 121.223 0.113 0.000 2.083 69 L HA 0.086 4.422 4.340 -0.006 0.000 0.209 69 L C 1.924 178.933 176.870 0.233 0.000 1.083 69 L CA 2.409 57.341 54.840 0.154 0.000 0.752 69 L CB -0.510 41.602 42.059 0.088 0.000 0.899 69 L HN 0.304 nan 8.230 nan 0.000 0.433 70 A N 0.014 122.935 122.820 0.169 0.000 1.841 70 A HA -0.304 4.012 4.320 -0.006 0.000 0.216 70 A C 2.296 180.018 177.584 0.231 0.000 1.199 70 A CA 2.064 54.216 52.037 0.191 0.000 0.621 70 A CB -1.134 17.938 19.000 0.121 0.000 0.835 70 A HN 0.678 nan 8.150 nan 0.000 0.445 71 E N -0.955 119.350 120.200 0.176 0.000 2.065 71 E HA -0.291 4.055 4.350 -0.006 0.000 0.201 71 E C 1.948 178.651 176.600 0.172 0.000 1.016 71 E CA 1.969 58.456 56.400 0.144 0.000 0.818 71 E CB -0.506 29.267 29.700 0.121 0.000 0.749 71 E HN 0.576 nan 8.360 nan 0.000 0.453 72 F N 0.390 120.404 119.950 0.107 0.000 2.202 72 F HA -0.236 4.288 4.527 -0.006 0.000 0.301 72 F C 2.300 178.187 175.800 0.145 0.000 1.082 72 F CA 1.821 59.892 58.000 0.119 0.000 1.313 72 F CB -0.381 38.704 39.000 0.141 0.000 1.024 72 F HN 0.173 nan 8.300 nan 0.000 0.495 73 Y N 0.799 121.232 120.300 0.222 0.000 2.314 73 Y HA -0.034 4.512 4.550 -0.006 0.000 0.293 73 Y C 2.540 178.439 175.900 -0.001 0.000 1.129 73 Y CA 1.337 59.512 58.100 0.126 0.000 1.201 73 Y CB -0.554 37.997 38.460 0.152 0.000 0.999 73 Y HN -0.065 nan 8.280 nan 0.000 0.541 74 R N 0.019 120.502 120.500 -0.029 0.000 2.091 74 R HA -0.192 4.145 4.340 -0.006 0.000 0.238 74 R C 2.297 178.468 176.300 -0.216 0.000 1.136 74 R CA 2.031 58.053 56.100 -0.128 0.000 0.959 74 R CB -0.095 30.193 30.300 -0.021 0.000 0.856 74 R HN 0.538 nan 8.270 nan 0.000 0.437 75 Q N -0.457 119.209 119.800 -0.224 0.000 2.046 75 Q HA -0.176 4.161 4.340 -0.006 0.000 0.200 75 Q C 2.407 178.208 176.000 -0.332 0.000 0.975 75 Q CA 1.511 57.151 55.803 -0.272 0.000 0.836 75 Q CB -0.354 28.191 28.738 -0.322 0.000 0.896 75 Q HN 0.432 nan 8.270 nan 0.000 0.428 76 C N 1.330 120.384 119.300 -0.411 0.000 2.411 76 C HA -0.086 4.370 4.460 -0.006 0.000 0.279 76 C C 2.566 177.377 174.990 -0.298 0.000 1.288 76 C CA 0.446 59.259 59.018 -0.343 0.000 1.764 76 C CB -0.652 26.946 27.740 -0.237 0.000 1.974 76 C HN 0.379 nan 8.230 nan 0.000 0.498 77 K N 1.324 121.493 120.400 -0.385 0.000 2.031 77 K HA -0.080 4.237 4.320 -0.006 0.000 0.205 77 K C 2.430 178.903 176.600 -0.212 0.000 1.049 77 K CA 1.775 57.868 56.287 -0.323 0.000 0.939 77 K CB -0.756 31.494 32.500 -0.417 0.000 0.717 77 K HN 0.627 nan 8.250 nan 0.000 0.438 78 S N 1.276 116.853 115.700 -0.205 0.000 2.383 78 S HA -0.116 4.351 4.470 -0.006 0.000 0.229 78 S C 1.997 176.511 174.600 -0.144 0.000 1.030 78 S CA 1.551 59.661 58.200 -0.150 0.000 1.002 78 S CB -0.887 62.231 63.200 -0.136 0.000 0.829 78 S HN 0.109 nan 8.310 nan 0.000 0.467 79 V N -1.381 118.427 119.914 -0.177 0.000 3.541 79 V HA 0.503 4.619 4.120 -0.006 0.000 0.272 79 V C 1.608 177.619 176.094 -0.139 0.000 1.215 79 V CA 0.252 62.449 62.300 -0.172 0.000 1.176 79 V CB -1.552 30.126 31.823 -0.241 0.000 0.854 79 V HN 0.960 nan 8.190 nan 0.000 0.496 80 G N 0.487 109.213 108.800 -0.122 0.000 2.137 80 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.237 80 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.237 80 G C -0.045 174.819 174.900 -0.060 0.000 1.002 80 G CA 0.177 45.226 45.100 -0.085 0.000 0.702 80 G HN 0.608 nan 8.290 nan 0.000 0.515 81 I N 0.540 121.071 120.570 -0.065 0.000 2.556 81 I HA 0.147 4.313 4.170 -0.006 0.000 0.284 81 I C 1.019 177.132 176.117 -0.006 0.000 1.114 81 I CA -0.358 60.942 61.300 0.000 0.000 1.418 81 I CB 0.839 38.860 38.000 0.034 0.000 1.394 81 I HN 0.062 nan 8.210 nan 0.000 0.552 82 Q N 5.125 124.933 119.800 0.013 0.000 2.337 82 Q HA 0.026 4.363 4.340 -0.006 0.000 0.270 82 Q C 0.163 176.180 176.000 0.028 0.000 1.002 82 Q CA 0.604 56.412 55.803 0.008 0.000 0.888 82 Q CB 0.541 29.282 28.738 0.004 0.000 1.222 82 Q HN 0.412 nan 8.270 nan 0.000 0.400 83 E N 1.601 121.812 120.200 0.017 0.000 2.338 83 E HA 0.061 4.407 4.350 -0.006 0.000 0.231 83 E C -0.295 176.314 176.600 0.015 0.000 1.231 83 E CA -0.115 56.302 56.400 0.028 0.000 1.490 83 E CB 0.455 30.165 29.700 0.016 0.000 1.360 83 E HN 0.579 nan 8.360 nan 0.000 0.435 84 T N -1.673 112.899 114.554 0.029 0.000 2.814 84 T HA 0.154 4.501 4.350 -0.006 0.000 0.284 84 T C 0.940 175.675 174.700 0.058 0.000 0.998 84 T CA -0.171 61.946 62.100 0.029 0.000 0.935 84 T CB 1.492 70.372 68.868 0.021 0.000 1.167 84 T HN -0.028 nan 8.240 nan 0.000 0.545 85 S N 0.253 115.988 115.700 0.059 0.000 2.629 85 S HA 0.433 4.899 4.470 -0.006 0.000 0.236 85 S C -0.383 174.257 174.600 0.066 0.000 1.010 85 S CA -0.448 57.802 58.200 0.084 0.000 0.981 85 S CB 0.167 63.417 63.200 0.084 0.000 0.919 85 S HN 0.580 nan 8.310 nan 0.000 0.514 86 S N 0.487 116.219 115.700 0.054 0.000 2.536 86 S HA 0.755 5.221 4.470 -0.006 0.000 0.287 86 S C 0.030 174.663 174.600 0.054 0.000 1.101 86 S CA -0.078 58.152 58.200 0.051 0.000 0.950 86 S CB 1.632 64.852 63.200 0.033 0.000 1.056 86 S HN 0.740 nan 8.310 nan 0.000 0.481 87 G N 1.481 110.335 108.800 0.090 0.000 2.828 87 G HA2 -0.023 3.934 3.960 -0.006 0.000 0.463 87 G HA3 -0.023 3.934 3.960 -0.006 0.000 0.463 87 G C -1.323 173.678 174.900 0.168 0.000 1.394 87 G CA 0.029 45.188 45.100 0.100 0.000 0.862 87 G HN 1.468 nan 8.290 nan 0.000 0.540 88 Y N -2.382 117.903 120.300 -0.024 0.000 2.534 88 Y HA 0.800 5.347 4.550 -0.006 0.000 0.345 88 Y C -2.491 173.369 175.900 -0.067 0.000 1.031 88 Y CA -2.765 55.309 58.100 -0.044 0.000 1.022 88 Y CB 0.710 39.136 38.460 -0.057 0.000 1.292 88 Y HN 0.638 nan 8.280 nan 0.000 0.459 89 P HA 0.622 nan 4.420 nan 0.000 0.282 89 P C -1.260 176.076 177.300 0.060 0.000 1.249 89 P CA -0.660 62.452 63.100 0.021 0.000 0.806 89 P CB 1.580 33.192 31.700 -0.147 0.000 0.984 90 R N 0.993 121.553 120.500 0.101 0.000 2.795 90 R HA 0.872 5.208 4.340 -0.006 0.000 0.268 90 R C -0.828 175.562 176.300 0.150 0.000 1.041 90 R CA -1.115 55.050 56.100 0.108 0.000 0.927 90 R CB 1.111 31.470 30.300 0.099 0.000 1.235 90 R HN 0.460 nan 8.270 nan 0.000 0.463 91 I N -2.744 117.923 120.570 0.161 0.000 2.894 91 I HA 0.573 4.740 4.170 -0.006 0.000 0.302 91 I C -1.318 174.948 176.117 0.249 0.000 1.188 91 I CA -1.168 60.272 61.300 0.232 0.000 1.014 91 I CB 2.559 40.722 38.000 0.272 0.000 1.242 91 I HN 0.761 nan 8.210 nan 0.000 0.430 92 H N 2.758 121.935 119.070 0.179 0.000 2.609 92 H HA 0.770 5.322 4.556 -0.006 0.000 0.344 92 H C -0.207 175.156 175.328 0.059 0.000 1.040 92 H CA -0.338 55.779 56.048 0.114 0.000 1.216 92 H CB 1.837 31.637 29.762 0.063 0.000 1.529 92 H HN 1.032 nan 8.280 nan 0.000 0.519 93 A N 5.347 128.136 122.820 -0.051 0.000 2.547 93 A HA 0.182 4.498 4.320 -0.006 0.000 0.233 93 A C -2.214 175.262 177.584 -0.179 0.000 1.067 93 A CA -0.997 50.857 52.037 -0.306 0.000 0.763 93 A CB -0.400 18.482 19.000 -0.196 0.000 1.007 93 A HN 0.652 nan 8.150 nan 0.000 0.506 94 P HA 0.147 nan 4.420 nan 0.000 0.261 94 P C -0.501 176.740 177.300 -0.099 0.000 1.203 94 P CA 0.675 63.662 63.100 -0.188 0.000 0.767 94 P CB 0.278 31.845 31.700 -0.222 0.000 0.785 95 E N 1.865 122.028 120.200 -0.062 0.000 2.238 95 E HA 0.345 4.692 4.350 -0.006 0.000 0.267 95 E C -0.760 175.753 176.600 -0.146 0.000 0.887 95 E CA -1.247 55.112 56.400 -0.068 0.000 0.769 95 E CB 1.458 31.146 29.700 -0.020 0.000 1.187 95 E HN 0.224 nan 8.360 nan 0.000 0.416 96 L N 3.814 124.944 121.223 -0.155 0.000 2.500 96 L HA 0.024 4.361 4.340 -0.006 0.000 0.272 96 L C -0.421 176.264 176.870 -0.309 0.000 1.149 96 L CA 0.486 55.187 54.840 -0.231 0.000 0.897 96 L CB 0.239 42.197 42.059 -0.168 0.000 1.178 96 L HN 0.411 nan 8.230 nan 0.000 0.473 97 Q N 3.122 122.592 119.800 -0.550 0.000 2.306 97 Q HA 0.031 4.367 4.340 -0.006 0.000 0.241 97 Q C 0.840 176.476 176.000 -0.607 0.000 0.948 97 Q CA -0.136 55.253 55.803 -0.690 0.000 0.886 97 Q CB 1.223 29.176 28.738 -1.309 0.000 1.227 97 Q HN 0.681 nan 8.270 nan 0.000 0.457 98 E N 1.954 121.966 120.200 -0.312 0.000 2.284 98 E HA -0.184 4.163 4.350 -0.006 0.000 0.200 98 E C 0.781 177.361 176.600 -0.033 0.000 1.008 98 E CA 1.702 58.040 56.400 -0.104 0.000 0.829 98 E CB 0.123 29.845 29.700 0.037 0.000 0.744 98 E HN 0.671 nan 8.360 nan 0.000 0.491 99 W N -1.566 119.728 121.300 -0.010 0.000 3.388 99 W HA 0.474 5.131 4.660 -0.005 0.000 0.324 99 W C 0.793 177.308 176.519 -0.005 0.000 1.250 99 W CA 0.276 57.617 57.345 -0.007 0.000 1.809 99 W CB -0.566 28.890 29.460 -0.006 0.000 1.083 99 W HN 0.192 nan 8.180 nan 0.000 0.685 100 G N 0.838 109.503 108.800 -0.225 0.000 2.179 100 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.260 100 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.260 100 G C 0.390 175.121 174.900 -0.281 0.000 0.977 100 G CA -0.045 44.947 45.100 -0.181 0.000 0.641 100 G HN 0.704 nan 8.290 nan 0.000 0.533 101 G N -0.941 107.426 108.800 -0.721 0.000 2.441 101 G HA2 0.634 4.590 3.960 -0.006 0.000 0.334 101 G HA3 0.634 4.590 3.960 -0.006 0.000 0.334 101 G C -0.298 174.201 174.900 -0.670 0.000 1.161 101 G CA 0.290 45.024 45.100 -0.610 0.000 0.935 101 G HN 0.516 nan 8.290 nan 0.000 0.488 102 T N 2.158 116.535 114.554 -0.294 0.000 2.743 102 T HA 0.505 4.852 4.350 -0.006 0.000 0.293 102 T C 0.006 174.639 174.700 -0.112 0.000 0.945 102 T CA -0.078 61.897 62.100 -0.208 0.000 1.030 102 T CB 0.744 69.547 68.868 -0.110 0.000 0.912 102 T HN 0.504 nan 8.240 nan 0.000 0.483 103 M N 3.237 122.773 119.600 -0.106 0.000 2.271 103 M HA 0.705 5.181 4.480 -0.006 0.000 0.285 103 M C -1.705 174.603 176.300 0.014 0.000 1.059 103 M CA -0.843 54.473 55.300 0.027 0.000 0.940 103 M CB 1.679 34.388 32.600 0.181 0.000 1.636 103 M HN 0.640 nan 8.290 nan 0.000 0.460 104 A N 3.467 126.310 122.820 0.039 0.000 2.312 104 A HA 0.927 5.244 4.320 -0.006 0.000 0.328 104 A C -0.624 177.035 177.584 0.126 0.000 1.158 104 A CA -0.500 51.568 52.037 0.051 0.000 0.821 104 A CB 1.116 20.115 19.000 -0.001 0.000 1.170 104 A HN 1.038 nan 8.150 nan 0.000 0.490 105 A N 0.883 123.800 122.820 0.162 0.000 2.312 105 A HA 0.707 5.024 4.320 -0.006 0.000 0.326 105 A C -0.945 176.771 177.584 0.219 0.000 1.172 105 A CA -0.402 51.733 52.037 0.163 0.000 0.821 105 A CB 0.803 19.870 19.000 0.112 0.000 1.166 105 A HN 1.568 nan 8.150 nan 0.000 0.493 106 L N 2.665 124.010 121.223 0.202 0.000 2.438 106 L HA 0.655 4.992 4.340 -0.006 0.000 0.270 106 L C -1.359 175.614 176.870 0.171 0.000 0.972 106 L CA -0.278 54.700 54.840 0.229 0.000 0.831 106 L CB 2.179 44.421 42.059 0.305 0.000 1.273 106 L HN 0.378 nan 8.230 nan 0.000 0.405 107 V N 5.250 125.249 119.914 0.142 0.000 2.326 107 V HA 0.342 4.459 4.120 -0.006 0.000 0.281 107 V C -0.333 175.764 176.094 0.006 0.000 1.015 107 V CA -0.782 61.567 62.300 0.083 0.000 0.823 107 V CB 1.131 33.005 31.823 0.085 0.000 1.009 107 V HN 0.884 nan 8.190 nan 0.000 0.436 108 D N 6.825 127.194 120.400 -0.051 0.000 2.354 108 D HA 0.090 4.726 4.640 -0.006 0.000 0.238 108 D C -1.703 174.393 176.300 -0.340 0.000 1.250 108 D CA -1.596 52.192 54.000 -0.354 0.000 0.911 108 D CB 0.718 41.478 40.800 -0.068 0.000 1.163 108 D HN 0.222 nan 8.370 nan 0.000 0.456 109 P HA -0.110 nan 4.420 nan 0.000 0.219 109 P C 0.148 177.492 177.300 0.074 0.000 1.144 109 P CA 1.252 64.220 63.100 -0.219 0.000 0.806 109 P CB 0.120 31.633 31.700 -0.312 0.000 0.771 110 D N -1.904 118.466 120.400 -0.050 0.000 2.525 110 D HA 0.191 4.827 4.640 -0.006 0.000 0.229 110 D C 1.309 177.473 176.300 -0.227 0.000 1.202 110 D CA 0.255 54.200 54.000 -0.092 0.000 0.828 110 D CB -0.140 40.624 40.800 -0.060 0.000 1.008 110 D HN 0.087 nan 8.370 nan 0.000 0.493 111 G N 1.302 109.908 108.800 -0.324 0.000 2.175 111 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.265 111 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.265 111 G C 0.708 175.548 174.900 -0.100 0.000 0.979 111 G CA 0.471 45.366 45.100 -0.341 0.000 0.663 111 G HN 0.317 nan 8.290 nan 0.000 0.533 112 T N 0.480 115.023 114.554 -0.018 0.000 2.901 112 T HA 0.440 4.786 4.350 -0.006 0.000 0.301 112 T C 0.236 174.978 174.700 0.069 0.000 1.012 112 T CA 0.134 62.276 62.100 0.071 0.000 1.135 112 T CB 1.265 70.188 68.868 0.091 0.000 0.936 112 T HN 0.639 nan 8.240 nan 0.000 0.539 113 L N 5.419 126.689 121.223 0.079 0.000 2.264 113 L HA 0.561 4.898 4.340 -0.006 0.000 0.289 113 L C -1.241 175.685 176.870 0.094 0.000 1.044 113 L CA -0.242 54.641 54.840 0.071 0.000 0.807 113 L CB 0.537 42.616 42.059 0.034 0.000 1.192 113 L HN 0.508 nan 8.230 nan 0.000 0.425 114 L N 6.033 127.326 121.223 0.118 0.000 2.301 114 L HA 0.501 4.837 4.340 -0.006 0.000 0.278 114 L C 0.090 177.030 176.870 0.117 0.000 1.022 114 L CA -0.209 54.706 54.840 0.125 0.000 0.854 114 L CB 0.956 43.123 42.059 0.181 0.000 1.226 114 L HN 0.519 nan 8.230 nan 0.000 0.429 115 R N 4.386 124.939 120.500 0.088 0.000 2.288 115 R HA 0.323 4.659 4.340 -0.006 0.000 0.330 115 R C -0.815 175.536 176.300 0.086 0.000 1.069 115 R CA -0.215 55.941 56.100 0.093 0.000 0.941 115 R CB 0.287 30.636 30.300 0.081 0.000 0.998 115 R HN 0.508 nan 8.270 nan 0.000 0.452 116 L N 6.188 127.470 121.223 0.098 0.000 2.283 116 L HA 0.357 4.694 4.340 -0.006 0.000 0.287 116 L C 0.053 176.970 176.870 0.079 0.000 1.073 116 L CA -0.189 54.685 54.840 0.056 0.000 0.822 116 L CB 0.400 42.513 42.059 0.089 0.000 1.186 116 L HN 0.458 nan 8.230 nan 0.000 0.436 117 I N 2.713 123.325 120.570 0.070 0.000 2.562 117 I HA 0.237 4.403 4.170 -0.006 0.000 0.301 117 I C 0.019 176.179 176.117 0.073 0.000 1.003 117 I CA -0.778 60.594 61.300 0.121 0.000 1.127 117 I CB 1.954 40.059 38.000 0.174 0.000 1.304 117 I HN 0.453 nan 8.210 nan 0.000 0.446 118 Q N 5.336 125.183 119.800 0.079 0.000 2.377 118 Q HA 0.222 4.559 4.340 -0.006 0.000 0.249 118 Q C -0.621 175.416 176.000 0.061 0.000 1.005 118 Q CA -0.281 55.555 55.803 0.054 0.000 0.912 118 Q CB 0.154 28.913 28.738 0.036 0.000 1.223 118 Q HN 0.380 nan 8.270 nan 0.000 0.459 119 N N 2.836 121.565 118.700 0.048 0.000 2.294 119 N HA -0.112 4.624 4.740 -0.006 0.000 0.248 119 N C -0.128 175.409 175.510 0.045 0.000 1.242 119 N CA 0.439 53.516 53.050 0.045 0.000 0.848 119 N CB 0.499 39.004 38.487 0.031 0.000 1.084 119 N HN 0.697 nan 8.380 nan 0.000 0.457 120 E N 0.000 120.229 120.200 0.048 0.000 2.725 120 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 120 E CA 0.000 56.425 56.400 0.042 0.000 0.976 120 E CB 0.000 29.730 29.700 0.050 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440