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 1nbu_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGRHGVYAH ERVAGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.714 177.584 0.217 0.000 1.274 2 A CA 0.000 52.220 52.037 0.304 0.000 0.836 2 A CB 0.000 19.108 19.000 0.180 0.000 0.831 3 D N 2.377 122.878 120.400 0.168 0.000 2.586 3 D HA 0.344 4.988 4.640 0.006 0.000 0.234 3 D C 0.632 176.969 176.300 0.061 0.000 1.132 3 D CA 1.139 55.203 54.000 0.106 0.000 0.860 3 D CB 0.232 41.097 40.800 0.109 0.000 1.159 3 D HN 0.701 nan 8.370 nan 0.000 0.490 4 R N 1.109 121.567 120.500 -0.070 0.000 2.716 4 R HA 0.597 4.941 4.340 0.006 0.000 0.271 4 R C -1.204 174.976 176.300 -0.200 0.000 1.028 4 R CA -0.890 55.056 56.100 -0.257 0.000 0.883 4 R CB 0.870 30.785 30.300 -0.642 0.000 1.250 4 R HN 0.220 nan 8.270 nan 0.000 0.465 5 I N 1.148 121.573 120.570 -0.241 0.000 2.377 5 I HA 0.341 4.514 4.170 0.006 0.000 0.293 5 I C -0.392 175.594 176.117 -0.217 0.000 0.987 5 I CA -0.718 60.484 61.300 -0.163 0.000 1.185 5 I CB 1.974 39.919 38.000 -0.092 0.000 1.341 5 I HN 0.527 nan 8.210 nan 0.000 0.455 6 E N 5.923 126.030 120.200 -0.155 0.000 2.191 6 E HA 0.450 4.803 4.350 0.006 0.000 0.263 6 E C -1.361 175.176 176.600 -0.104 0.000 0.881 6 E CA -0.846 55.462 56.400 -0.153 0.000 0.757 6 E CB 2.993 32.607 29.700 -0.142 0.000 1.147 6 E HN 0.288 nan 8.360 nan 0.000 0.414 7 L N 3.346 124.520 121.223 -0.083 0.000 2.307 7 L HA 0.503 4.846 4.340 0.006 0.000 0.284 7 L C -1.138 175.709 176.870 -0.039 0.000 1.023 7 L CA -0.346 54.459 54.840 -0.058 0.000 0.810 7 L CB 0.829 42.874 42.059 -0.023 0.000 1.231 7 L HN 0.388 nan 8.230 nan 0.000 0.423 8 R N 3.798 124.274 120.500 -0.041 0.000 2.621 8 R HA 0.574 4.917 4.340 0.006 0.000 0.284 8 R C 0.227 176.510 176.300 -0.029 0.000 0.998 8 R CA -0.253 55.831 56.100 -0.026 0.000 0.895 8 R CB 1.665 31.943 30.300 -0.036 0.000 1.195 8 R HN 0.898 nan 8.270 nan 0.000 0.450 9 G N 1.582 110.367 108.800 -0.025 0.000 2.176 9 G HA2 -0.279 3.685 3.960 0.006 0.000 0.252 9 G HA3 -0.279 3.685 3.960 0.006 0.000 0.252 9 G C -0.126 174.770 174.900 -0.007 0.000 1.024 9 G CA 0.231 45.305 45.100 -0.043 0.000 0.755 9 G HN 0.450 nan 8.290 nan 0.000 0.507 10 L N 1.894 123.129 121.223 0.021 0.000 2.500 10 L HA 0.552 4.895 4.340 0.006 0.000 0.272 10 L C 0.450 177.358 176.870 0.064 0.000 1.149 10 L CA 0.658 55.522 54.840 0.039 0.000 0.897 10 L CB 0.537 42.624 42.059 0.047 0.000 1.178 10 L HN 0.132 nan 8.230 nan 0.000 0.473 11 T N 5.134 119.724 114.554 0.059 0.000 2.758 11 T HA 0.651 5.004 4.350 0.006 0.000 0.285 11 T C -0.750 174.013 174.700 0.105 0.000 0.981 11 T CA -0.408 61.739 62.100 0.079 0.000 0.965 11 T CB 1.058 69.954 68.868 0.046 0.000 0.927 11 T HN 0.363 nan 8.240 nan 0.000 0.448 12 V N 3.764 123.773 119.914 0.159 0.000 2.711 12 V HA 0.290 4.413 4.120 0.006 0.000 0.304 12 V C -0.295 175.958 176.094 0.265 0.000 1.097 12 V CA -1.092 61.315 62.300 0.179 0.000 0.906 12 V CB 1.825 33.736 31.823 0.147 0.000 1.015 12 V HN 0.882 nan 8.190 nan 0.000 0.427 13 H N 2.747 121.902 119.070 0.141 0.000 2.683 13 H HA 0.644 5.203 4.556 0.005 0.000 0.339 13 H C 0.044 175.486 175.328 0.191 0.000 1.081 13 H CA 0.924 57.072 56.048 0.167 0.000 1.432 13 H CB 1.685 31.500 29.762 0.088 0.000 1.462 13 H HN 0.882 nan 8.280 nan 0.000 0.557 14 G N 3.069 111.803 108.800 -0.110 0.000 2.788 14 G HA2 0.384 4.348 3.960 0.006 0.000 0.293 14 G HA3 0.384 4.348 3.960 0.006 0.000 0.293 14 G C -0.636 174.127 174.900 -0.228 0.000 1.392 14 G CA -0.790 44.208 45.100 -0.170 0.000 0.810 14 G HN 0.619 nan 8.290 nan 0.000 0.508 15 R N -0.342 119.876 120.500 -0.471 0.000 2.698 15 R HA 0.236 4.580 4.340 0.006 0.000 0.422 15 R C -0.595 175.513 176.300 -0.319 0.000 1.073 15 R CA -0.376 55.553 56.100 -0.284 0.000 1.054 15 R CB 0.311 30.487 30.300 -0.207 0.000 1.373 15 R HN 0.623 nan 8.270 nan 0.000 0.593 16 H N -0.346 118.733 119.070 0.015 0.000 2.615 16 H HA 0.623 5.182 4.556 0.005 0.000 0.363 16 H C 0.803 176.207 175.328 0.127 0.000 1.148 16 H CA 0.483 56.527 56.048 -0.007 0.000 1.401 16 H CB 1.400 31.035 29.762 -0.211 0.000 1.461 16 H HN 0.349 nan 8.280 nan 0.000 0.588 17 G N -0.416 108.475 108.800 0.152 0.000 2.368 17 G HA2 0.135 4.098 3.960 0.006 0.000 0.301 17 G HA3 0.135 4.098 3.960 0.006 0.000 0.301 17 G C 0.343 175.235 174.900 -0.014 0.000 1.640 17 G CA -0.246 44.897 45.100 0.072 0.000 0.941 17 G HN 0.796 nan 8.290 nan 0.000 0.695 18 V N -0.859 119.000 119.914 -0.091 0.000 2.871 18 V HA 0.336 4.459 4.120 0.006 0.000 0.256 18 V C 0.707 176.634 176.094 -0.279 0.000 1.082 18 V CA 0.823 62.988 62.300 -0.224 0.000 1.105 18 V CB -0.912 30.681 31.823 -0.384 0.000 0.713 18 V HN 0.557 nan 8.190 nan 0.000 0.473 19 Y N -0.591 119.698 120.300 -0.018 0.000 2.387 19 Y HA 0.725 5.278 4.550 0.005 0.000 0.330 19 Y C 1.599 177.472 175.900 -0.045 0.000 1.133 19 Y CA -0.349 57.755 58.100 0.005 0.000 1.152 19 Y CB 1.851 40.374 38.460 0.106 0.000 1.215 19 Y HN 0.047 nan 8.280 nan 0.000 0.466 20 A N 1.804 124.754 122.820 0.216 0.000 1.917 20 A HA -0.265 4.058 4.320 0.006 0.000 0.219 20 A C 2.041 179.681 177.584 0.094 0.000 1.182 20 A CA 2.201 54.309 52.037 0.118 0.000 0.633 20 A CB -1.177 17.896 19.000 0.123 0.000 0.819 20 A HN 1.004 nan 8.150 nan 0.000 0.448 21 H N -0.764 118.367 119.070 0.103 0.000 2.492 21 H HA -0.090 4.469 4.556 0.006 0.000 0.296 21 H C 1.490 176.863 175.328 0.074 0.000 1.095 21 H CA 1.643 57.730 56.048 0.066 0.000 1.281 21 H CB -0.285 29.496 29.762 0.031 0.000 1.374 21 H HN 0.641 nan 8.280 nan 0.000 0.545 22 E N 0.533 120.458 120.200 -0.458 0.000 2.299 22 E HA 0.009 4.362 4.350 0.006 0.000 0.193 22 E C 1.945 178.487 176.600 -0.097 0.000 0.998 22 E CA 0.040 56.247 56.400 -0.321 0.000 0.851 22 E CB 0.280 29.809 29.700 -0.285 0.000 0.795 22 E HN 0.548 nan 8.360 nan 0.000 0.492 23 R N -0.394 120.074 120.500 -0.055 0.000 2.312 23 R HA 0.073 4.417 4.340 0.006 0.000 0.205 23 R C 2.004 178.304 176.300 0.001 0.000 0.904 23 R CA -0.035 56.047 56.100 -0.031 0.000 1.052 23 R CB 0.390 30.672 30.300 -0.030 0.000 1.014 23 R HN -0.011 nan 8.270 nan 0.000 0.503 24 V N 0.949 120.877 119.914 0.023 0.000 2.233 24 V HA -0.247 3.876 4.120 0.006 0.000 0.247 24 V C 2.052 178.181 176.094 0.058 0.000 1.050 24 V CA 2.449 64.776 62.300 0.045 0.000 1.010 24 V CB -0.310 31.552 31.823 0.066 0.000 0.637 24 V HN 0.439 nan 8.190 nan 0.000 0.444 25 A N -2.180 120.683 122.820 0.072 0.000 2.358 25 A HA 0.578 4.902 4.320 0.006 0.000 0.223 25 A C 1.233 178.918 177.584 0.168 0.000 1.218 25 A CA 0.977 53.083 52.037 0.115 0.000 0.942 25 A CB 0.144 19.208 19.000 0.107 0.000 1.005 25 A HN 1.216 nan 8.150 nan 0.000 0.514 26 G N -0.093 108.740 108.800 0.055 0.000 2.698 26 G HA2 0.047 4.010 3.960 0.006 0.000 0.233 26 G HA3 0.047 4.010 3.960 0.006 0.000 0.233 26 G C -0.386 174.473 174.900 -0.069 0.000 1.352 26 G CA 0.203 45.255 45.100 -0.080 0.000 0.879 26 G HN 1.609 nan 8.290 nan 0.000 0.567 27 Q N -2.114 117.533 119.800 -0.256 0.000 2.804 27 Q HA 0.612 4.956 4.340 0.006 0.000 0.302 27 Q C -0.332 175.542 176.000 -0.210 0.000 0.885 27 Q CA -0.830 54.877 55.803 -0.160 0.000 0.759 27 Q CB 1.114 29.719 28.738 -0.221 0.000 1.465 27 Q HN 1.057 nan 8.270 nan 0.000 0.432 28 R N 0.849 121.263 120.500 -0.143 0.000 2.389 28 R HA 0.463 4.807 4.340 0.006 0.000 0.295 28 R C -1.513 174.611 176.300 -0.292 0.000 1.075 28 R CA 0.027 56.090 56.100 -0.062 0.000 1.005 28 R CB 0.398 30.690 30.300 -0.013 0.000 0.987 28 R HN 0.457 nan 8.270 nan 0.000 0.452 29 F N 3.193 123.180 119.950 0.061 0.000 2.522 29 F HA 0.464 4.994 4.527 0.004 0.000 0.324 29 F C -0.328 175.521 175.800 0.081 0.000 1.077 29 F CA -0.865 57.185 58.000 0.083 0.000 0.944 29 F CB 2.154 41.212 39.000 0.097 0.000 1.175 29 F HN 0.106 nan 8.300 nan 0.000 0.468 30 V N 4.473 124.548 119.914 0.268 0.000 2.540 30 V HA 0.498 4.621 4.120 0.006 0.000 0.302 30 V C -0.783 175.479 176.094 0.280 0.000 1.035 30 V CA -0.637 61.769 62.300 0.178 0.000 0.873 30 V CB 1.794 33.628 31.823 0.018 0.000 0.992 30 V HN 0.398 nan 8.190 nan 0.000 0.428 31 I N 3.734 124.421 120.570 0.195 0.000 2.465 31 I HA 0.588 4.762 4.170 0.006 0.000 0.291 31 I C -0.470 175.734 176.117 0.144 0.000 1.014 31 I CA -1.129 60.283 61.300 0.187 0.000 1.093 31 I CB 1.934 40.000 38.000 0.109 0.000 1.267 31 I HN 0.553 nan 8.210 nan 0.000 0.431 32 D N 5.448 125.946 120.400 0.163 0.000 2.350 32 D HA 0.621 5.264 4.640 0.006 0.000 0.245 32 D C -0.682 175.644 176.300 0.044 0.000 1.036 32 D CA -0.244 53.814 54.000 0.097 0.000 0.848 32 D CB 2.885 43.766 40.800 0.134 0.000 1.307 32 D HN 0.066 nan 8.370 nan 0.000 0.469 33 V N 1.331 121.244 119.914 -0.001 0.000 2.577 33 V HA 0.455 4.578 4.120 0.006 0.000 0.303 33 V C -0.165 175.860 176.094 -0.115 0.000 1.042 33 V CA -0.580 61.697 62.300 -0.038 0.000 0.872 33 V CB 2.161 33.965 31.823 -0.031 0.000 0.998 33 V HN 0.522 nan 8.190 nan 0.000 0.423 34 T N 3.981 118.430 114.554 -0.175 0.000 2.786 34 T HA 0.565 4.918 4.350 0.006 0.000 0.283 34 T C -0.459 173.958 174.700 -0.471 0.000 0.992 34 T CA -0.411 61.444 62.100 -0.409 0.000 0.954 34 T CB 1.548 70.072 68.868 -0.575 0.000 0.934 34 T HN 0.367 nan 8.240 nan 0.000 0.440 35 V N 4.051 123.669 119.914 -0.493 0.000 2.334 35 V HA 0.347 4.470 4.120 0.006 0.000 0.281 35 V C -0.364 175.527 176.094 -0.338 0.000 1.016 35 V CA -1.127 60.972 62.300 -0.334 0.000 0.832 35 V CB 0.860 32.460 31.823 -0.372 0.000 0.999 35 V HN 0.810 nan 8.190 nan 0.000 0.439 36 W N 6.211 127.493 121.300 -0.030 0.000 2.335 36 W HA 0.697 5.363 4.660 0.011 0.000 0.306 36 W C -0.166 176.368 176.519 0.024 0.000 1.216 36 W CA -0.325 57.041 57.345 0.035 0.000 1.237 36 W CB 1.449 30.958 29.460 0.083 0.000 1.243 36 W HN 0.479 nan 8.180 nan 0.000 0.493 37 I N 2.575 123.264 120.570 0.199 0.000 2.842 37 I HA 0.116 4.289 4.170 0.006 0.000 0.297 37 I C -0.964 175.222 176.117 0.116 0.000 1.380 37 I CA -0.622 60.691 61.300 0.022 0.000 1.018 37 I CB 2.201 40.178 38.000 -0.037 0.000 1.311 37 I HN 0.064 nan 8.210 nan 0.000 0.439 38 D N 6.050 126.513 120.400 0.104 0.000 2.348 38 D HA 0.285 4.928 4.640 0.006 0.000 0.253 38 D C 0.217 176.563 176.300 0.078 0.000 1.161 38 D CA 0.311 54.399 54.000 0.148 0.000 0.876 38 D CB 1.183 42.091 40.800 0.179 0.000 1.160 38 D HN 0.509 nan 8.370 nan 0.000 0.459 39 L N 3.012 124.278 121.223 0.072 0.000 2.857 39 L HA 0.245 4.589 4.340 0.006 0.000 0.249 39 L C 1.942 178.838 176.870 0.043 0.000 1.172 39 L CA -0.219 54.651 54.840 0.050 0.000 0.980 39 L CB 0.345 42.431 42.059 0.045 0.000 1.299 39 L HN 0.403 nan 8.230 nan 0.000 0.535 40 A N 0.264 123.112 122.820 0.047 0.000 1.929 40 A HA -0.182 4.142 4.320 0.006 0.000 0.216 40 A C 2.164 179.766 177.584 0.030 0.000 1.176 40 A CA 1.501 53.561 52.037 0.038 0.000 0.628 40 A CB -0.097 18.928 19.000 0.041 0.000 0.816 40 A HN 0.323 nan 8.150 nan 0.000 0.444 41 E N 0.451 120.669 120.200 0.030 0.000 2.077 41 E HA -0.056 4.297 4.350 0.006 0.000 0.193 41 E C 2.023 178.633 176.600 0.017 0.000 0.989 41 E CA 1.537 57.950 56.400 0.022 0.000 0.800 41 E CB -0.479 29.233 29.700 0.020 0.000 0.746 41 E HN 0.455 nan 8.360 nan 0.000 0.452 42 A N 0.521 123.352 122.820 0.019 0.000 1.933 42 A HA -0.013 4.311 4.320 0.006 0.000 0.218 42 A C 2.378 179.971 177.584 0.015 0.000 1.175 42 A CA 1.925 53.971 52.037 0.015 0.000 0.628 42 A CB -0.808 18.203 19.000 0.019 0.000 0.814 42 A HN 0.350 nan 8.150 nan 0.000 0.444 43 A N 0.060 122.892 122.820 0.020 0.000 1.968 43 A HA -0.154 4.169 4.320 0.006 0.000 0.217 43 A C 1.884 179.477 177.584 0.015 0.000 1.169 43 A CA 1.473 53.521 52.037 0.018 0.000 0.638 43 A CB -0.749 18.264 19.000 0.021 0.000 0.812 43 A HN 0.708 nan 8.150 nan 0.000 0.446 44 N N 0.154 118.863 118.700 0.015 0.000 2.043 44 N HA -0.170 4.574 4.740 0.006 0.000 0.193 44 N C 1.948 177.463 175.510 0.009 0.000 1.037 44 N CA 1.824 54.881 53.050 0.012 0.000 0.851 44 N CB -0.102 38.393 38.487 0.013 0.000 1.027 44 N HN 0.628 nan 8.380 nan 0.000 0.422 45 S N -0.514 115.190 115.700 0.007 0.000 2.503 45 S HA 0.018 4.492 4.470 0.006 0.000 0.217 45 S C 0.548 175.149 174.600 0.001 0.000 0.999 45 S CA 0.335 58.537 58.200 0.003 0.000 0.914 45 S CB 0.443 63.644 63.200 0.001 0.000 0.782 45 S HN 0.222 nan 8.310 nan 0.000 0.520 46 D N 1.217 121.619 120.400 0.003 0.000 2.811 46 D HA -0.160 4.483 4.640 0.006 0.000 0.231 46 D C -0.929 175.367 176.300 -0.006 0.000 1.157 46 D CA 1.162 55.162 54.000 0.001 0.000 0.716 46 D CB -1.448 39.353 40.800 0.002 0.000 1.077 46 D HN 0.597 nan 8.370 nan 0.000 0.428 47 D N -0.275 120.120 120.400 -0.008 0.000 2.344 47 D HA 0.204 4.847 4.640 0.006 0.000 0.239 47 D C 1.159 177.445 176.300 -0.024 0.000 1.064 47 D CA -0.716 53.274 54.000 -0.016 0.000 0.829 47 D CB 1.027 41.819 40.800 -0.014 0.000 1.129 47 D HN 0.057 nan 8.370 nan 0.000 0.506 48 L N 4.609 125.809 121.223 -0.037 0.000 2.189 48 L HA -0.082 4.262 4.340 0.006 0.000 0.214 48 L C 1.917 178.754 176.870 -0.055 0.000 1.097 48 L CA 2.273 57.081 54.840 -0.054 0.000 0.764 48 L CB -0.480 41.532 42.059 -0.078 0.000 0.900 48 L HN 0.565 nan 8.230 nan 0.000 0.436 49 A N -1.411 121.381 122.820 -0.047 0.000 2.121 49 A HA -0.143 4.180 4.320 0.006 0.000 0.218 49 A C 1.681 179.242 177.584 -0.038 0.000 1.154 49 A CA 1.529 53.536 52.037 -0.050 0.000 0.679 49 A CB -0.532 18.443 19.000 -0.042 0.000 0.795 49 A HN 0.524 nan 8.150 nan 0.000 0.458 50 D N -0.935 119.451 120.400 -0.023 0.000 2.328 50 D HA 0.094 4.737 4.640 0.006 0.000 0.226 50 D C 0.634 176.935 176.300 0.002 0.000 1.066 50 D CA 0.632 54.626 54.000 -0.010 0.000 0.861 50 D CB 0.345 41.144 40.800 -0.003 0.000 0.912 50 D HN 0.358 nan 8.370 nan 0.000 0.521 51 T N -1.336 113.217 114.554 -0.002 0.000 2.773 51 T HA 0.278 4.631 4.350 0.006 0.000 0.278 51 T C -1.558 173.167 174.700 0.041 0.000 1.011 51 T CA -0.640 61.479 62.100 0.032 0.000 1.014 51 T CB 1.062 69.953 68.868 0.037 0.000 1.293 51 T HN -0.164 nan 8.240 nan 0.000 0.554 52 Y N 2.207 122.489 120.300 -0.030 0.000 2.383 52 Y HA 0.378 4.930 4.550 0.003 0.000 0.344 52 Y C 0.124 176.008 175.900 -0.027 0.000 0.986 52 Y CA -1.044 57.038 58.100 -0.030 0.000 1.175 52 Y CB 0.544 38.988 38.460 -0.027 0.000 1.152 52 Y HN 0.576 nan 8.280 nan 0.000 0.511 53 D N 4.871 125.217 120.400 -0.090 0.000 2.412 53 D HA -0.113 4.530 4.640 0.006 0.000 0.257 53 D C 0.724 177.073 176.300 0.083 0.000 1.217 53 D CA 0.218 54.167 54.000 -0.085 0.000 0.897 53 D CB 0.328 41.023 40.800 -0.176 0.000 1.132 53 D HN 0.586 nan 8.370 nan 0.000 0.493 54 Y N 2.964 123.334 120.300 0.116 0.000 2.274 54 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 54 Y C 1.736 177.689 175.900 0.088 0.000 1.145 54 Y CA 0.677 58.844 58.100 0.111 0.000 1.203 54 Y CB -1.146 37.349 38.460 0.057 0.000 0.984 54 Y HN 0.216 nan 8.280 nan 0.000 0.533 55 V N 1.403 121.368 119.914 0.085 0.000 2.343 55 V HA -0.273 3.850 4.120 0.006 0.000 0.247 55 V C 2.531 178.691 176.094 0.110 0.000 1.051 55 V CA 2.394 64.774 62.300 0.132 0.000 1.036 55 V CB -0.642 31.155 31.823 -0.042 0.000 0.654 55 V HN 0.392 nan 8.190 nan 0.000 0.451 56 R N -0.835 119.705 120.500 0.066 0.000 2.200 56 R HA 0.113 4.457 4.340 0.006 0.000 0.208 56 R C 2.273 178.679 176.300 0.176 0.000 1.033 56 R CA 0.427 56.575 56.100 0.079 0.000 1.000 56 R CB -0.236 30.075 30.300 0.018 0.000 0.906 56 R HN 0.413 nan 8.270 nan 0.000 0.462 57 L N 0.656 122.043 121.223 0.274 0.000 1.990 57 L HA -0.267 4.077 4.340 0.006 0.000 0.213 57 L C 2.343 179.328 176.870 0.192 0.000 1.072 57 L CA 1.958 56.996 54.840 0.330 0.000 0.755 57 L CB -0.475 41.781 42.059 0.328 0.000 0.889 57 L HN 0.242 nan 8.230 nan 0.000 0.432 58 A N -1.647 121.272 122.820 0.165 0.000 1.898 58 A HA -0.210 4.113 4.320 0.006 0.000 0.216 58 A C 2.426 180.057 177.584 0.079 0.000 1.181 58 A CA 1.829 53.932 52.037 0.110 0.000 0.620 58 A CB -0.730 18.338 19.000 0.113 0.000 0.819 58 A HN 0.478 nan 8.150 nan 0.000 0.442 59 S N -0.845 114.902 115.700 0.077 0.000 2.359 59 S HA -0.241 4.233 4.470 0.006 0.000 0.222 59 S C 2.273 176.879 174.600 0.011 0.000 1.038 59 S CA 2.053 60.279 58.200 0.043 0.000 1.051 59 S CB -0.317 62.907 63.200 0.040 0.000 0.944 59 S HN 0.570 nan 8.310 nan 0.000 0.433 60 R N 1.201 121.699 120.500 -0.003 0.000 2.075 60 R HA 0.122 4.465 4.340 0.006 0.000 0.232 60 R C 2.222 178.466 176.300 -0.094 0.000 1.126 60 R CA 1.673 57.703 56.100 -0.116 0.000 0.963 60 R CB -1.026 29.090 30.300 -0.308 0.000 0.858 60 R HN 0.371 nan 8.270 nan 0.000 0.435 61 A N 0.145 122.955 122.820 -0.016 0.000 1.883 61 A HA -0.105 4.219 4.320 0.006 0.000 0.217 61 A C 2.354 179.937 177.584 -0.002 0.000 1.186 61 A CA 1.947 53.983 52.037 -0.001 0.000 0.624 61 A CB -1.108 17.915 19.000 0.039 0.000 0.822 61 A HN 0.465 nan 8.150 nan 0.000 0.444 62 A N -0.326 122.503 122.820 0.016 0.000 1.930 62 A HA -0.139 4.185 4.320 0.006 0.000 0.217 62 A C 1.883 179.475 177.584 0.014 0.000 1.175 62 A CA 1.637 53.691 52.037 0.027 0.000 0.627 62 A CB -0.512 18.512 19.000 0.039 0.000 0.815 62 A HN 0.640 nan 8.150 nan 0.000 0.443 63 E N -0.184 120.012 120.200 -0.006 0.000 2.077 63 E HA -0.153 4.200 4.350 0.006 0.000 0.193 63 E C 1.817 178.406 176.600 -0.019 0.000 0.989 63 E CA 1.317 57.709 56.400 -0.014 0.000 0.800 63 E CB -0.297 29.383 29.700 -0.034 0.000 0.746 63 E HN 0.704 nan 8.360 nan 0.000 0.452 64 I N 0.545 121.092 120.570 -0.039 0.000 2.252 64 I HA -0.238 3.935 4.170 0.006 0.000 0.245 64 I C 2.229 178.334 176.117 -0.019 0.000 1.102 64 I CA 0.759 62.034 61.300 -0.043 0.000 1.385 64 I CB -0.134 37.824 38.000 -0.071 0.000 1.064 64 I HN 0.003 nan 8.210 nan 0.000 0.414 65 V N 0.936 120.839 119.914 -0.017 0.000 2.427 65 V HA -0.198 3.925 4.120 0.006 0.000 0.248 65 V C 2.397 178.537 176.094 0.077 0.000 1.051 65 V CA 1.816 64.122 62.300 0.010 0.000 1.048 65 V CB -0.918 30.902 31.823 -0.005 0.000 0.666 65 V HN 0.495 nan 8.190 nan 0.000 0.456 66 A N 0.041 122.882 122.820 0.035 0.000 2.238 66 A HA 0.409 4.733 4.320 0.006 0.000 0.208 66 A C 1.471 179.050 177.584 -0.008 0.000 1.177 66 A CA 0.775 52.823 52.037 0.018 0.000 0.804 66 A CB -0.647 18.378 19.000 0.043 0.000 0.823 66 A HN 0.504 nan 8.150 nan 0.000 0.482 67 G N -0.087 108.717 108.800 0.007 0.000 2.504 67 G HA2 0.441 4.404 3.960 0.006 0.000 0.257 67 G HA3 0.441 4.404 3.960 0.006 0.000 0.257 67 G C -2.547 172.349 174.900 -0.005 0.000 1.451 67 G CA -1.334 43.768 45.100 0.004 0.000 1.059 67 G HN 0.152 nan 8.290 nan 0.000 0.550 68 P HA 0.145 nan 4.420 nan 0.000 0.258 68 P C -2.237 175.076 177.300 0.022 0.000 1.172 68 P CA -0.370 62.730 63.100 0.000 0.000 0.762 68 P CB 0.320 32.025 31.700 0.008 0.000 0.764 69 P HA 0.131 nan 4.420 nan 0.000 0.271 69 P C -0.248 177.115 177.300 0.106 0.000 1.216 69 P CA 0.207 63.268 63.100 -0.066 0.000 0.776 69 P CB 0.703 32.318 31.700 -0.142 0.000 0.881 70 R N 2.178 122.858 120.500 0.300 0.000 2.828 70 R HA 0.365 4.708 4.340 0.006 0.000 0.264 70 R C 1.192 177.543 176.300 0.085 0.000 1.022 70 R CA -0.911 55.258 56.100 0.116 0.000 1.021 70 R CB 0.858 31.166 30.300 0.013 0.000 1.163 70 R HN 0.377 nan 8.270 nan 0.000 0.494 71 K N 0.485 120.896 120.400 0.019 0.000 2.007 71 K HA 0.108 4.431 4.320 0.006 0.000 0.206 71 K C 0.481 177.083 176.600 0.004 0.000 1.047 71 K CA 1.103 57.387 56.287 -0.005 0.000 0.937 71 K CB 0.049 32.525 32.500 -0.040 0.000 0.718 71 K HN 0.270 nan 8.250 nan 0.000 0.438 72 L N 1.675 122.888 121.223 -0.016 0.000 2.322 72 L HA 0.271 4.614 4.340 0.006 0.000 0.279 72 L C 1.370 178.204 176.870 -0.060 0.000 1.036 72 L CA -0.472 54.354 54.840 -0.024 0.000 0.807 72 L CB 1.396 43.434 42.059 -0.036 0.000 1.226 72 L HN 0.151 nan 8.230 nan 0.000 0.433 73 I N -1.867 118.685 120.570 -0.030 0.000 2.614 73 I HA -0.131 4.042 4.170 0.006 0.000 0.258 73 I C 1.621 177.683 176.117 -0.093 0.000 1.189 73 I CA 0.858 62.111 61.300 -0.079 0.000 1.462 73 I CB -0.229 37.793 38.000 0.036 0.000 1.092 73 I HN 0.652 nan 8.210 nan 0.000 0.442 74 E N 1.816 121.979 120.200 -0.060 0.000 2.086 74 E HA -0.189 4.165 4.350 0.006 0.000 0.200 74 E C 2.201 178.759 176.600 -0.071 0.000 1.012 74 E CA 2.529 58.896 56.400 -0.055 0.000 0.812 74 E CB -0.520 29.156 29.700 -0.040 0.000 0.743 74 E HN 0.557 nan 8.360 nan 0.000 0.453 75 T N -0.141 114.362 114.554 -0.085 0.000 2.821 75 T HA -0.089 4.264 4.350 0.006 0.000 0.267 75 T C 2.015 176.643 174.700 -0.120 0.000 1.046 75 T CA 1.058 63.106 62.100 -0.085 0.000 1.139 75 T CB -0.278 68.544 68.868 -0.077 0.000 0.871 75 T HN -0.033 nan 8.240 nan 0.000 0.454 76 V N 1.690 121.482 119.914 -0.203 0.000 2.295 76 V HA -0.119 4.005 4.120 0.006 0.000 0.246 76 V C 2.910 178.912 176.094 -0.153 0.000 1.049 76 V CA 2.082 64.221 62.300 -0.267 0.000 1.024 76 V CB -1.381 30.129 31.823 -0.521 0.000 0.648 76 V HN 0.597 nan 8.190 nan 0.000 0.447 77 G N -0.635 108.095 108.800 -0.117 0.000 2.408 77 G HA2 -0.166 3.797 3.960 0.006 0.000 0.217 77 G HA3 -0.166 3.797 3.960 0.006 0.000 0.217 77 G C 1.761 176.639 174.900 -0.036 0.000 1.150 77 G CA 0.982 46.044 45.100 -0.063 0.000 0.776 77 G HN 0.610 nan 8.290 nan 0.000 0.542 78 A N 0.715 123.511 122.820 -0.040 0.000 1.902 78 A HA -0.060 4.264 4.320 0.006 0.000 0.217 78 A C 2.132 179.713 177.584 -0.004 0.000 1.181 78 A CA 2.057 54.083 52.037 -0.018 0.000 0.623 78 A CB -0.443 18.543 19.000 -0.024 0.000 0.818 78 A HN 0.478 nan 8.150 nan 0.000 0.443 79 E N -0.263 119.926 120.200 -0.018 0.000 2.047 79 E HA -0.154 4.199 4.350 0.006 0.000 0.191 79 E C 1.868 178.488 176.600 0.033 0.000 0.987 79 E CA 1.283 57.683 56.400 -0.001 0.000 0.799 79 E CB -0.216 29.465 29.700 -0.031 0.000 0.752 79 E HN 0.677 nan 8.360 nan 0.000 0.449 80 I N 0.899 121.479 120.570 0.016 0.000 2.226 80 I HA -0.245 3.928 4.170 0.006 0.000 0.245 80 I C 2.586 178.764 176.117 0.101 0.000 1.100 80 I CA 0.997 62.333 61.300 0.060 0.000 1.374 80 I CB -0.360 37.654 38.000 0.024 0.000 1.057 80 I HN 0.164 nan 8.210 nan 0.000 0.413 81 A N 0.588 123.441 122.820 0.055 0.000 1.902 81 A HA -0.245 4.078 4.320 0.006 0.000 0.217 81 A C 1.960 179.576 177.584 0.054 0.000 1.181 81 A CA 2.158 54.224 52.037 0.048 0.000 0.623 81 A CB -0.611 18.408 19.000 0.032 0.000 0.818 81 A HN 0.341 nan 8.150 nan 0.000 0.443 82 D N -1.589 118.847 120.400 0.059 0.000 2.178 82 D HA -0.120 4.523 4.640 0.006 0.000 0.202 82 D C 1.685 178.033 176.300 0.079 0.000 0.974 82 D CA 1.623 55.656 54.000 0.056 0.000 0.841 82 D CB -0.460 40.369 40.800 0.048 0.000 0.953 82 D HN 0.783 nan 8.370 nan 0.000 0.478 83 H N 0.440 119.529 119.070 0.031 0.000 2.353 83 H HA -0.048 4.511 4.556 0.005 0.000 0.300 83 H C 1.876 177.257 175.328 0.089 0.000 1.090 83 H CA 1.451 57.530 56.048 0.052 0.000 1.327 83 H CB -0.275 29.518 29.762 0.051 0.000 1.383 83 H HN -0.098 nan 8.280 nan 0.000 0.508 84 V N 0.629 120.506 119.914 -0.061 0.000 2.407 84 V HA -0.243 3.880 4.120 0.006 0.000 0.248 84 V C 2.252 178.310 176.094 -0.061 0.000 1.055 84 V CA 1.772 64.009 62.300 -0.104 0.000 1.049 84 V CB -0.461 31.306 31.823 -0.094 0.000 0.662 84 V HN 0.522 nan 8.190 nan 0.000 0.455 85 M N -0.640 118.942 119.600 -0.030 0.000 2.557 85 M HA -0.076 4.407 4.480 0.006 0.000 0.259 85 M C 1.639 177.933 176.300 -0.010 0.000 1.086 85 M CA 0.902 56.198 55.300 -0.007 0.000 1.096 85 M CB -1.236 31.370 32.600 0.010 0.000 1.424 85 M HN 0.327 nan 8.290 nan 0.000 0.488 86 D N 0.931 121.308 120.400 -0.039 0.000 2.221 86 D HA -0.113 4.530 4.640 0.006 0.000 0.204 86 D C 0.605 176.890 176.300 -0.024 0.000 0.982 86 D CA 1.011 54.987 54.000 -0.039 0.000 0.857 86 D CB -0.109 40.644 40.800 -0.080 0.000 0.934 86 D HN 0.296 nan 8.370 nan 0.000 0.475 87 D N 0.812 121.214 120.400 0.003 0.000 2.336 87 D HA -0.010 4.634 4.640 0.006 0.000 0.249 87 D C 0.916 177.227 176.300 0.019 0.000 1.213 87 D CA -0.147 53.871 54.000 0.030 0.000 0.870 87 D CB 0.813 41.699 40.800 0.142 0.000 1.076 87 D HN -0.116 nan 8.370 nan 0.000 0.483 88 Q N 3.203 123.003 119.800 0.001 0.000 2.439 88 Q HA -0.091 4.252 4.340 0.006 0.000 0.211 88 Q C 1.440 177.427 176.000 -0.022 0.000 0.978 88 Q CA 0.725 56.525 55.803 -0.004 0.000 0.897 88 Q CB 0.017 28.753 28.738 -0.002 0.000 0.956 88 Q HN 0.560 nan 8.270 nan 0.000 0.483 89 R N -0.206 120.276 120.500 -0.030 0.000 2.236 89 R HA 0.060 4.404 4.340 0.006 0.000 0.208 89 R C 0.462 176.640 176.300 -0.204 0.000 1.036 89 R CA 0.017 56.064 56.100 -0.089 0.000 1.001 89 R CB 0.238 30.508 30.300 -0.050 0.000 0.896 89 R HN -0.048 nan 8.270 nan 0.000 0.464 90 V N 1.467 121.314 119.914 -0.110 0.000 2.521 90 V HA -0.045 4.078 4.120 0.006 0.000 0.286 90 V C 0.927 176.958 176.094 -0.106 0.000 1.034 90 V CA 0.247 62.477 62.300 -0.117 0.000 1.045 90 V CB 1.070 32.870 31.823 -0.037 0.000 0.974 90 V HN 0.307 nan 8.190 nan 0.000 0.480 91 H N 2.926 122.056 119.070 0.099 0.000 2.403 91 H HA 0.477 5.037 4.556 0.006 0.000 0.298 91 H C 0.757 176.124 175.328 0.065 0.000 1.059 91 H CA 0.829 56.922 56.048 0.075 0.000 1.363 91 H CB 0.414 30.224 29.762 0.081 0.000 1.410 91 H HN 0.760 nan 8.280 nan 0.000 0.528 92 A N 0.062 123.032 122.820 0.250 0.000 2.597 92 A HA 0.542 4.865 4.320 0.006 0.000 0.292 92 A C -1.805 176.005 177.584 0.377 0.000 1.057 92 A CA -0.447 51.715 52.037 0.208 0.000 0.674 92 A CB 1.234 20.253 19.000 0.032 0.000 1.278 92 A HN 0.057 nan 8.150 nan 0.000 0.416 93 V N 0.119 120.208 119.914 0.292 0.000 3.049 93 V HA 0.790 4.913 4.120 0.006 0.000 0.309 93 V C -1.381 174.894 176.094 0.302 0.000 1.148 93 V CA -0.400 62.070 62.300 0.284 0.000 0.990 93 V CB 2.120 33.991 31.823 0.080 0.000 1.039 93 V HN 0.969 nan 8.190 nan 0.000 0.430 94 E N 3.380 123.754 120.200 0.289 0.000 2.256 94 E HA 0.606 4.959 4.350 0.006 0.000 0.268 94 E C -1.691 174.958 176.600 0.080 0.000 0.877 94 E CA -0.663 55.852 56.400 0.192 0.000 0.757 94 E CB 2.589 32.447 29.700 0.264 0.000 1.183 94 E HN 0.502 nan 8.360 nan 0.000 0.418 95 V N 1.870 121.814 119.914 0.050 0.000 2.409 95 V HA 0.541 4.664 4.120 0.006 0.000 0.291 95 V C -0.291 175.806 176.094 0.005 0.000 1.020 95 V CA -0.701 61.613 62.300 0.023 0.000 0.848 95 V CB 1.426 33.258 31.823 0.015 0.000 0.990 95 V HN 0.761 nan 8.190 nan 0.000 0.430 96 A N 5.019 127.841 122.820 0.004 0.000 2.260 96 A HA 0.764 5.088 4.320 0.006 0.000 0.314 96 A C -0.558 176.985 177.584 -0.068 0.000 1.257 96 A CA -0.449 51.542 52.037 -0.076 0.000 0.871 96 A CB 0.968 19.918 19.000 -0.084 0.000 1.166 96 A HN 0.680 nan 8.150 nan 0.000 0.522 97 V N 5.438 125.288 119.914 -0.107 0.000 2.328 97 V HA 0.278 4.401 4.120 0.006 0.000 0.278 97 V C -0.177 175.909 176.094 -0.013 0.000 1.021 97 V CA -0.475 61.827 62.300 0.002 0.000 0.838 97 V CB 0.454 32.276 31.823 0.000 0.000 0.999 97 V HN 0.883 nan 8.190 nan 0.000 0.447 98 H N 4.113 123.267 119.070 0.139 0.000 2.463 98 H HA 0.447 5.007 4.556 0.007 0.000 0.332 98 H C -0.372 175.037 175.328 0.135 0.000 1.127 98 H CA -0.683 55.438 56.048 0.122 0.000 1.238 98 H CB 2.378 32.191 29.762 0.084 0.000 1.478 98 H HN 0.454 nan 8.280 nan 0.000 0.499 99 K N 3.694 124.212 120.400 0.196 0.000 2.762 99 K HA 0.175 4.498 4.320 0.006 0.000 0.180 99 K C -1.980 174.662 176.600 0.071 0.000 1.067 99 K CA -1.781 54.515 56.287 0.015 0.000 0.973 99 K CB 0.796 33.324 32.500 0.046 0.000 1.290 99 K HN 0.417 nan 8.250 nan 0.000 0.604 100 P HA -0.125 nan 4.420 nan 0.000 0.230 100 P C 0.036 177.293 177.300 -0.072 0.000 1.158 100 P CA 0.866 63.973 63.100 0.011 0.000 0.769 100 P CB 0.352 32.024 31.700 -0.047 0.000 0.807 101 Q N -0.513 119.252 119.800 -0.058 0.000 2.175 101 Q HA 0.378 4.721 4.340 0.006 0.000 0.225 101 Q C 0.333 176.365 176.000 0.053 0.000 0.837 101 Q CA -0.576 55.200 55.803 -0.045 0.000 1.032 101 Q CB 0.552 29.243 28.738 -0.078 0.000 1.137 101 Q HN 0.085 nan 8.270 nan 0.000 0.483 102 A N 3.415 126.337 122.820 0.170 0.000 2.580 102 A HA 0.076 4.400 4.320 0.006 0.000 0.244 102 A C -1.972 175.746 177.584 0.222 0.000 1.045 102 A CA -0.589 51.557 52.037 0.182 0.000 0.761 102 A CB -0.243 18.873 19.000 0.193 0.000 0.962 102 A HN 0.082 nan 8.150 nan 0.000 0.512 103 P HA 0.349 nan 4.420 nan 0.000 0.247 103 P C -0.793 176.596 177.300 0.149 0.000 1.756 103 P CA 0.230 63.429 63.100 0.165 0.000 1.117 103 P CB -0.547 31.273 31.700 0.201 0.000 1.869 104 I N 0.867 121.531 120.570 0.157 0.000 2.785 104 I HA 0.566 4.739 4.170 0.006 0.000 0.302 104 I C -1.656 174.532 176.117 0.118 0.000 1.069 104 I CA -3.007 58.347 61.300 0.091 0.000 1.045 104 I CB 2.066 40.052 38.000 -0.023 0.000 1.236 104 I HN -0.184 nan 8.210 nan 0.000 0.429 105 P HA 0.068 nan 4.420 nan 0.000 0.231 105 P C 0.150 177.504 177.300 0.090 0.000 1.168 105 P CA 0.683 63.824 63.100 0.069 0.000 0.779 105 P CB 0.228 31.949 31.700 0.035 0.000 0.844 106 Q N 0.057 119.917 119.800 0.100 0.000 2.471 106 Q HA 0.263 4.607 4.340 0.006 0.000 0.223 106 Q C 0.065 176.223 176.000 0.262 0.000 1.045 106 Q CA 0.682 56.564 55.803 0.131 0.000 0.956 106 Q CB -0.133 28.650 28.738 0.076 0.000 1.249 106 Q HN -0.091 nan 8.270 nan 0.000 0.549 107 T N 2.688 117.374 114.554 0.219 0.000 2.743 107 T HA 0.617 4.970 4.350 0.006 0.000 0.292 107 T C -0.950 173.906 174.700 0.259 0.000 0.972 107 T CA -0.387 61.821 62.100 0.180 0.000 0.967 107 T CB -0.368 68.545 68.868 0.075 0.000 0.926 107 T HN 0.436 nan 8.240 nan 0.000 0.459 108 F N 0.267 120.222 119.950 0.008 0.000 2.686 108 F HA 0.608 5.139 4.527 0.006 0.000 0.311 108 F C -0.025 175.781 175.800 0.010 0.000 1.128 108 F CA -1.198 56.808 58.000 0.011 0.000 0.946 108 F CB 1.083 40.093 39.000 0.015 0.000 1.336 108 F HN 0.169 nan 8.300 nan 0.000 0.457 109 D N 0.037 120.420 120.400 -0.028 0.000 2.216 109 D HA 0.090 4.733 4.640 0.006 0.000 0.208 109 D C -0.449 175.785 176.300 -0.111 0.000 0.960 109 D CA 1.635 55.557 54.000 -0.129 0.000 0.861 109 D CB 0.251 41.041 40.800 -0.015 0.000 0.985 109 D HN 0.674 nan 8.370 nan 0.000 0.493 110 D N -1.286 119.233 120.400 0.198 0.000 2.648 110 D HA 0.339 4.983 4.640 0.006 0.000 0.244 110 D C -1.901 174.677 176.300 0.462 0.000 1.244 110 D CA -0.603 53.580 54.000 0.304 0.000 0.772 110 D CB 2.265 43.187 40.800 0.204 0.000 1.379 110 D HN -0.220 nan 8.370 nan 0.000 0.428 111 V N 0.985 121.128 119.914 0.382 0.000 2.841 111 V HA 0.996 5.120 4.120 0.006 0.000 0.310 111 V C -1.432 174.741 176.094 0.131 0.000 1.090 111 V CA 0.167 62.577 62.300 0.184 0.000 0.930 111 V CB 1.355 33.200 31.823 0.037 0.000 1.014 111 V HN 0.944 nan 8.190 nan 0.000 0.425 112 A N 4.417 127.256 122.820 0.032 0.000 2.610 112 A HA 0.916 5.240 4.320 0.006 0.000 0.291 112 A C -1.124 176.413 177.584 -0.078 0.000 1.086 112 A CA 0.011 52.002 52.037 -0.077 0.000 0.677 112 A CB 1.919 20.714 19.000 -0.342 0.000 1.278 112 A HN 2.076 nan 8.150 nan 0.000 0.414 113 V N -1.298 118.559 119.914 -0.095 0.000 2.769 113 V HA 0.922 5.046 4.120 0.006 0.000 0.312 113 V C -0.967 175.076 176.094 -0.084 0.000 1.061 113 V CA -0.730 61.529 62.300 -0.068 0.000 0.931 113 V CB 1.535 33.333 31.823 -0.041 0.000 1.010 113 V HN 1.018 nan 8.190 nan 0.000 0.433 114 V N 5.370 125.253 119.914 -0.053 0.000 2.483 114 V HA 0.540 4.663 4.120 0.006 0.000 0.297 114 V C -0.579 175.509 176.094 -0.010 0.000 1.027 114 V CA -0.427 61.854 62.300 -0.032 0.000 0.855 114 V CB 1.371 33.185 31.823 -0.014 0.000 0.995 114 V HN 0.770 nan 8.190 nan 0.000 0.424 115 I N 4.821 125.390 120.570 -0.002 0.000 2.336 115 I HA 0.542 4.716 4.170 0.006 0.000 0.292 115 I C 0.171 176.305 176.117 0.029 0.000 0.991 115 I CA -0.419 60.884 61.300 0.005 0.000 1.227 115 I CB 1.521 39.519 38.000 -0.003 0.000 1.366 115 I HN 0.694 nan 8.210 nan 0.000 0.466 116 R N 6.338 126.853 120.500 0.024 0.000 2.562 116 R HA 0.660 5.003 4.340 0.006 0.000 0.298 116 R C -0.991 175.322 176.300 0.022 0.000 0.961 116 R CA -0.641 55.481 56.100 0.037 0.000 0.881 116 R CB 1.500 31.810 30.300 0.017 0.000 1.159 116 R HN 0.466 nan 8.270 nan 0.000 0.450 117 R N 1.670 122.192 120.500 0.036 0.000 2.686 117 R HA 0.494 4.837 4.340 0.006 0.000 0.286 117 R C -0.998 175.317 176.300 0.026 0.000 0.969 117 R CA -0.659 55.456 56.100 0.025 0.000 0.898 117 R CB 1.976 32.294 30.300 0.029 0.000 1.183 117 R HN 0.983 nan 8.270 nan 0.000 0.456 118 S N 0.644 116.350 115.700 0.011 0.000 2.724 118 S HA 0.552 5.026 4.470 0.006 0.000 0.278 118 S C -0.633 173.975 174.600 0.014 0.000 1.190 118 S CA -0.945 57.264 58.200 0.014 0.000 0.860 118 S CB 1.179 64.362 63.200 -0.028 0.000 1.206 118 S HN 0.355 nan 8.310 nan 0.000 0.507 119 R N 0.000 120.514 120.500 0.023 0.000 2.786 119 R HA 0.000 4.343 4.340 0.006 0.000 0.208 119 R CA 0.000 56.110 56.100 0.017 0.000 0.921 119 R CB 0.000 30.314 30.300 0.024 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535