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 3nxz_1_D DATA FIRST_RESID 2 DATA SEQUENCE IIERLVGNLR DLNPLDFSVD HVDLEWFETR KKIARFKTRQ GKDIAIRLKD DATA SEQUENCE APKLGLSQGD ILFKEEKEII AVNILDSEVI HIQAKSVAEV AKICYEIGNR DATA SEQUENCE HAALYYGESQ FEFKTPFEKP TLALLEKLGV QNRVLSSKLD SKERLTVSM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.163 176.117 0.077 0.000 1.063 2 I CA 0.000 61.332 61.300 0.054 0.000 1.566 2 I CB 0.000 38.023 38.000 0.037 0.000 1.214 3 I N 5.631 126.254 120.570 0.088 0.000 2.472 3 I HA 0.315 4.483 4.170 -0.002 0.000 0.290 3 I C 1.402 177.561 176.117 0.069 0.000 1.016 3 I CA 0.582 61.943 61.300 0.101 0.000 1.348 3 I CB 0.814 38.893 38.000 0.133 0.000 1.417 3 I HN 0.525 nan 8.210 nan 0.000 0.521 4 E N 4.273 124.507 120.200 0.055 0.000 2.444 4 E HA 0.246 4.594 4.350 -0.002 0.000 0.203 4 E C -0.017 176.602 176.600 0.031 0.000 0.847 4 E CA 0.305 56.728 56.400 0.038 0.000 1.142 4 E CB 0.701 30.418 29.700 0.028 0.000 1.125 4 E HN 0.459 nan 8.360 nan 0.000 0.521 5 R N 1.006 121.521 120.500 0.025 0.000 2.740 5 R HA 0.484 4.823 4.340 -0.002 0.000 0.282 5 R C 0.035 176.344 176.300 0.015 0.000 0.969 5 R CA -0.791 55.318 56.100 0.016 0.000 0.918 5 R CB 1.625 31.927 30.300 0.004 0.000 1.175 5 R HN -0.041 nan 8.270 nan 0.000 0.464 6 L N 1.872 123.103 121.223 0.013 0.000 2.540 6 L HA -0.004 4.335 4.340 -0.002 0.000 0.276 6 L C 0.722 177.586 176.870 -0.010 0.000 1.212 6 L CA 0.007 54.850 54.840 0.005 0.000 0.893 6 L CB 0.357 42.420 42.059 0.007 0.000 1.138 6 L HN 0.421 nan 8.230 nan 0.000 0.491 7 V N 3.448 123.347 119.914 -0.025 0.000 3.095 7 V HA 0.303 4.421 4.120 -0.002 0.000 0.388 7 V C 1.046 177.114 176.094 -0.043 0.000 1.286 7 V CA 0.522 62.796 62.300 -0.044 0.000 1.406 7 V CB -0.995 30.784 31.823 -0.074 0.000 1.363 7 V HN 1.177 nan 8.190 nan 0.000 0.532 8 G N 1.121 109.906 108.800 -0.025 0.000 2.542 8 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.235 8 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.235 8 G C -0.396 174.491 174.900 -0.021 0.000 1.286 8 G CA 0.109 45.196 45.100 -0.021 0.000 0.904 8 G HN 0.597 nan 8.290 nan 0.000 0.577 9 N N -0.265 118.422 118.700 -0.022 0.000 2.287 9 N HA 0.420 5.159 4.740 -0.002 0.000 0.289 9 N C 1.444 176.941 175.510 -0.023 0.000 1.066 9 N CA -0.345 52.696 53.050 -0.015 0.000 0.841 9 N CB 1.766 40.254 38.487 0.002 0.000 1.599 9 N HN 0.552 nan 8.380 nan 0.000 0.476 10 L N 2.605 123.814 121.223 -0.023 0.000 2.351 10 L HA -0.173 4.165 4.340 -0.002 0.000 0.220 10 L C 2.444 179.317 176.870 0.004 0.000 1.127 10 L CA 1.026 55.852 54.840 -0.024 0.000 0.786 10 L CB -0.460 41.600 42.059 0.000 0.000 0.914 10 L HN 0.560 nan 8.230 nan 0.000 0.443 11 R N 1.696 122.202 120.500 0.010 0.000 2.105 11 R HA -0.185 4.154 4.340 -0.002 0.000 0.239 11 R C 0.328 176.636 176.300 0.014 0.000 1.135 11 R CA 1.640 57.749 56.100 0.015 0.000 0.967 11 R CB -1.249 29.059 30.300 0.014 0.000 0.861 11 R HN 0.497 nan 8.270 nan 0.000 0.442 12 D N 2.263 122.667 120.400 0.007 0.000 2.541 12 D HA 0.249 4.887 4.640 -0.002 0.000 0.231 12 D C 0.487 176.795 176.300 0.015 0.000 1.163 12 D CA 0.138 54.143 54.000 0.008 0.000 1.077 12 D CB 0.324 41.124 40.800 0.001 0.000 1.110 12 D HN 0.368 nan 8.370 nan 0.000 0.499 13 L N 1.641 122.882 121.223 0.030 0.000 2.593 13 L HA 0.085 4.424 4.340 -0.002 0.000 0.287 13 L C 1.051 177.970 176.870 0.081 0.000 1.243 13 L CA -0.006 54.868 54.840 0.056 0.000 0.890 13 L CB -1.454 40.639 42.059 0.057 0.000 1.134 13 L HN 0.757 nan 8.230 nan 0.000 0.502 14 N N -0.191 118.601 118.700 0.153 0.000 2.753 14 N HA -0.100 4.639 4.740 -0.002 0.000 0.252 14 N C -2.357 173.270 175.510 0.196 0.000 1.071 14 N CA 0.769 53.943 53.050 0.206 0.000 0.690 14 N CB -1.013 37.485 38.487 0.019 0.000 0.906 14 N HN 0.877 nan 8.380 nan 0.000 0.552 15 P HA 0.204 nan 4.420 nan 0.000 0.249 15 P C -0.554 176.825 177.300 0.132 0.000 1.583 15 P CA -0.422 62.753 63.100 0.124 0.000 0.988 15 P CB -0.175 31.567 31.700 0.069 0.000 1.530 16 L N -1.895 119.492 121.223 0.275 0.000 3.627 16 L HA -0.241 4.097 4.340 -0.002 0.000 0.535 16 L C 0.573 177.479 176.870 0.060 0.000 1.001 16 L CA 0.958 55.969 54.840 0.285 0.000 1.004 16 L CB -2.544 39.706 42.059 0.319 0.000 0.850 16 L HN 0.093 nan 8.230 nan 0.000 0.698 17 D N 0.382 120.731 120.400 -0.086 0.000 2.154 17 D HA -0.250 4.389 4.640 -0.002 0.000 0.165 17 D C -0.168 175.714 176.300 -0.697 0.000 1.405 17 D CA 2.376 56.146 54.000 -0.383 0.000 1.308 17 D CB -0.771 39.806 40.800 -0.371 0.000 1.265 17 D HN 0.560 nan 8.370 nan 0.000 0.498 18 F N 0.174 120.123 119.950 -0.001 0.000 2.591 18 F HA 0.399 4.925 4.527 -0.002 0.000 0.309 18 F C 0.225 176.020 175.800 -0.008 0.000 1.098 18 F CA -0.624 57.373 58.000 -0.004 0.000 0.937 18 F CB 1.829 40.824 39.000 -0.008 0.000 1.250 18 F HN -0.118 nan 8.300 nan 0.000 0.447 19 S N 1.638 117.436 115.700 0.163 0.000 2.488 19 S HA 0.542 5.010 4.470 -0.002 0.000 0.278 19 S C -0.719 173.928 174.600 0.079 0.000 1.259 19 S CA -0.565 57.691 58.200 0.094 0.000 1.061 19 S CB 0.435 63.672 63.200 0.063 0.000 0.910 19 S HN 0.425 nan 8.310 nan 0.000 0.491 20 V N 3.647 123.566 119.914 0.009 0.000 2.384 20 V HA 0.378 4.496 4.120 -0.002 0.000 0.287 20 V C -0.310 175.661 176.094 -0.206 0.000 1.020 20 V CA -0.726 61.495 62.300 -0.133 0.000 0.850 20 V CB 1.492 33.178 31.823 -0.229 0.000 0.987 20 V HN 0.942 nan 8.190 nan 0.000 0.436 21 D N 3.031 123.316 120.400 -0.191 0.000 2.454 21 D HA 0.311 4.949 4.640 -0.002 0.000 0.225 21 D C -0.083 176.114 176.300 -0.172 0.000 1.081 21 D CA -0.310 53.608 54.000 -0.135 0.000 0.864 21 D CB 0.355 41.114 40.800 -0.068 0.000 1.040 21 D HN 0.637 nan 8.370 nan 0.000 0.517 22 H N 0.716 119.775 119.070 -0.019 0.000 2.615 22 H HA 0.390 4.945 4.556 -0.002 0.000 0.363 22 H C 0.024 175.312 175.328 -0.068 0.000 1.148 22 H CA -0.499 55.525 56.048 -0.040 0.000 1.401 22 H CB 1.184 30.922 29.762 -0.041 0.000 1.461 22 H HN 0.046 nan 8.280 nan 0.000 0.588 23 V N 2.928 122.861 119.914 0.032 0.000 2.427 23 V HA 0.116 4.234 4.120 -0.002 0.000 0.286 23 V C -0.194 175.797 176.094 -0.171 0.000 1.034 23 V CA -0.650 61.581 62.300 -0.114 0.000 0.893 23 V CB 1.465 33.168 31.823 -0.200 0.000 0.982 23 V HN 0.781 nan 8.190 nan 0.000 0.452 24 D N 5.189 125.455 120.400 -0.224 0.000 2.349 24 D HA 0.549 5.188 4.640 -0.002 0.000 0.232 24 D C -0.634 175.494 176.300 -0.286 0.000 1.071 24 D CA -0.031 53.851 54.000 -0.197 0.000 0.832 24 D CB 1.994 42.727 40.800 -0.112 0.000 1.086 24 D HN 0.317 nan 8.370 nan 0.000 0.504 25 L N 2.096 123.164 121.223 -0.258 0.000 2.365 25 L HA 0.299 4.638 4.340 -0.002 0.000 0.273 25 L C 0.664 177.386 176.870 -0.246 0.000 1.000 25 L CA -0.992 53.682 54.840 -0.276 0.000 0.819 25 L CB 2.158 44.061 42.059 -0.261 0.000 1.284 25 L HN 0.086 nan 8.230 nan 0.000 0.418 26 E N 2.332 122.309 120.200 -0.373 0.000 2.408 26 E HA -0.049 4.299 4.350 -0.002 0.000 0.259 26 E C 0.662 176.903 176.600 -0.597 0.000 1.110 26 E CA -0.164 55.893 56.400 -0.571 0.000 0.929 26 E CB 0.922 29.921 29.700 -1.167 0.000 0.971 26 E HN 0.688 nan 8.360 nan 0.000 0.438 27 W N 2.530 123.580 121.300 -0.417 0.000 2.392 27 W HA -0.216 4.442 4.660 -0.002 0.000 0.279 27 W C 1.306 177.777 176.519 -0.080 0.000 1.225 27 W CA 0.661 57.897 57.345 -0.182 0.000 1.233 27 W CB -0.949 28.471 29.460 -0.067 0.000 1.122 27 W HN 0.493 nan 8.180 nan 0.000 0.561 28 F N 0.870 120.363 119.950 -0.762 0.000 2.615 28 F HA 0.243 4.768 4.527 -0.003 0.000 0.297 28 F C 1.812 177.476 175.800 -0.227 0.000 1.124 28 F CA 0.731 58.390 58.000 -0.569 0.000 1.451 28 F CB -1.216 37.263 39.000 -0.869 0.000 1.103 28 F HN -0.116 nan 8.300 nan 0.000 0.569 29 E N 0.787 120.761 120.200 -0.377 0.000 2.481 29 E HA -0.068 4.281 4.350 -0.002 0.000 0.195 29 E C 1.806 178.393 176.600 -0.022 0.000 1.047 29 E CA 0.953 57.286 56.400 -0.112 0.000 0.867 29 E CB -0.210 29.398 29.700 -0.154 0.000 0.858 29 E HN 0.553 nan 8.360 nan 0.000 0.513 30 T N -1.205 113.332 114.554 -0.028 0.000 3.155 30 T HA -0.036 4.312 4.350 -0.002 0.000 0.264 30 T C 1.563 176.295 174.700 0.053 0.000 1.160 30 T CA 0.482 62.593 62.100 0.019 0.000 1.075 30 T CB -0.021 68.879 68.868 0.054 0.000 0.921 30 T HN 0.046 nan 8.240 nan 0.000 0.533 31 R N 0.023 120.560 120.500 0.062 0.000 2.476 31 R HA 0.250 4.589 4.340 -0.002 0.000 0.276 31 R C -0.028 176.308 176.300 0.061 0.000 0.941 31 R CA -0.334 55.805 56.100 0.065 0.000 1.088 31 R CB 0.573 30.914 30.300 0.069 0.000 1.216 31 R HN 0.366 nan 8.270 nan 0.000 0.533 32 K N 1.194 121.636 120.400 0.070 0.000 2.448 32 K HA -0.009 4.309 4.320 -0.002 0.000 0.278 32 K C 0.692 177.329 176.600 0.063 0.000 1.009 32 K CA 0.452 56.777 56.287 0.064 0.000 0.995 32 K CB 0.778 33.325 32.500 0.079 0.000 0.917 32 K HN -0.066 nan 8.250 nan 0.000 0.481 33 K N 1.370 121.797 120.400 0.045 0.000 2.242 33 K HA 0.091 4.410 4.320 -0.002 0.000 0.200 33 K C 0.067 176.690 176.600 0.039 0.000 1.050 33 K CA 0.632 56.944 56.287 0.042 0.000 0.981 33 K CB 0.255 32.773 32.500 0.030 0.000 0.795 33 K HN 0.358 nan 8.250 nan 0.000 0.477 34 I N 0.365 120.950 120.570 0.025 0.000 2.436 34 I HA 0.449 4.618 4.170 -0.002 0.000 0.289 34 I C -0.910 175.196 176.117 -0.019 0.000 1.010 34 I CA -0.529 60.775 61.300 0.007 0.000 1.098 34 I CB 2.257 40.255 38.000 -0.004 0.000 1.266 34 I HN -0.025 nan 8.210 nan 0.000 0.434 35 A N 5.055 127.845 122.820 -0.050 0.000 2.567 35 A HA 0.808 5.126 4.320 -0.002 0.000 0.291 35 A C -1.409 176.016 177.584 -0.265 0.000 1.048 35 A CA -0.803 51.124 52.037 -0.183 0.000 0.661 35 A CB 1.429 20.294 19.000 -0.225 0.000 1.288 35 A HN 0.637 nan 8.150 nan 0.000 0.424 36 R N 0.034 120.262 120.500 -0.454 0.000 2.664 36 R HA 0.867 5.206 4.340 -0.002 0.000 0.286 36 R C -1.710 174.155 176.300 -0.726 0.000 0.967 36 R CA -0.360 55.518 56.100 -0.370 0.000 0.933 36 R CB 0.947 31.118 30.300 -0.215 0.000 1.146 36 R HN 0.606 nan 8.270 nan 0.000 0.468 37 F N 0.815 120.755 119.950 -0.017 0.000 2.613 37 F HA 0.421 4.947 4.527 -0.003 0.000 0.314 37 F C -0.350 175.435 175.800 -0.025 0.000 1.075 37 F CA -0.939 57.050 58.000 -0.019 0.000 0.945 37 F CB 2.257 41.247 39.000 -0.018 0.000 1.310 37 F HN 0.257 nan 8.300 nan 0.000 0.467 38 K N 1.548 122.087 120.400 0.233 0.000 2.339 38 K HA 0.371 4.690 4.320 -0.002 0.000 0.264 38 K C -0.080 176.577 176.600 0.095 0.000 0.986 38 K CA -0.446 55.907 56.287 0.111 0.000 0.866 38 K CB 1.275 33.818 32.500 0.072 0.000 1.103 38 K HN 0.819 nan 8.250 nan 0.000 0.441 39 T N 0.334 114.914 114.554 0.043 0.000 2.681 39 T HA 0.056 4.405 4.350 -0.002 0.000 0.333 39 T C 1.301 176.007 174.700 0.010 0.000 1.049 39 T CA -0.143 61.962 62.100 0.008 0.000 1.002 39 T CB 0.617 69.470 68.868 -0.025 0.000 1.161 39 T HN 0.685 nan 8.240 nan 0.000 0.519 40 R N 0.019 120.524 120.500 0.009 0.000 2.148 40 R HA 0.000 4.339 4.340 -0.002 0.000 0.223 40 R C 1.225 177.533 176.300 0.014 0.000 1.088 40 R CA 1.108 57.220 56.100 0.020 0.000 0.985 40 R CB -0.065 30.262 30.300 0.046 0.000 0.880 40 R HN 0.713 nan 8.270 nan 0.000 0.451 41 Q N -1.112 118.689 119.800 0.003 0.000 2.404 41 Q HA 0.260 4.599 4.340 -0.002 0.000 0.368 41 Q C 0.337 176.333 176.000 -0.008 0.000 0.939 41 Q CA 0.202 56.005 55.803 -0.001 0.000 1.099 41 Q CB 1.595 30.331 28.738 -0.004 0.000 1.284 41 Q HN 0.402 nan 8.270 nan 0.000 0.421 42 G N 0.809 109.608 108.800 -0.003 0.000 2.417 42 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.233 42 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.233 42 G C 0.431 175.323 174.900 -0.013 0.000 1.103 42 G CA 0.075 45.172 45.100 -0.005 0.000 0.647 42 G HN 0.337 nan 8.290 nan 0.000 0.512 43 K N 1.696 122.078 120.400 -0.030 0.000 2.455 43 K HA 0.379 4.698 4.320 -0.002 0.000 0.269 43 K C 0.011 176.588 176.600 -0.039 0.000 0.972 43 K CA 0.711 56.965 56.287 -0.055 0.000 0.938 43 K CB 0.294 32.733 32.500 -0.103 0.000 0.931 43 K HN 0.330 nan 8.250 nan 0.000 0.507 44 D N 0.740 121.108 120.400 -0.052 0.000 2.362 44 D HA 0.410 5.048 4.640 -0.002 0.000 0.247 44 D C -0.939 175.338 176.300 -0.039 0.000 1.050 44 D CA -0.424 53.561 54.000 -0.026 0.000 0.839 44 D CB 1.575 42.361 40.800 -0.023 0.000 1.283 44 D HN 0.112 nan 8.370 nan 0.000 0.477 45 I N 1.621 122.199 120.570 0.013 0.000 2.534 45 I HA 0.396 4.564 4.170 -0.002 0.000 0.288 45 I C -0.939 175.211 176.117 0.054 0.000 1.077 45 I CA -0.412 60.904 61.300 0.026 0.000 1.051 45 I CB 1.771 39.794 38.000 0.038 0.000 1.234 45 I HN 0.362 nan 8.210 nan 0.000 0.425 46 A N 7.244 130.084 122.820 0.033 0.000 2.312 46 A HA 0.901 5.220 4.320 -0.002 0.000 0.326 46 A C -0.787 176.830 177.584 0.055 0.000 1.172 46 A CA -0.405 51.647 52.037 0.025 0.000 0.821 46 A CB 0.627 19.631 19.000 0.006 0.000 1.166 46 A HN 0.663 nan 8.150 nan 0.000 0.493 47 I N -0.849 119.754 120.570 0.055 0.000 2.608 47 I HA 0.819 4.987 4.170 -0.002 0.000 0.295 47 I C -0.372 175.771 176.117 0.044 0.000 1.049 47 I CA -0.808 60.534 61.300 0.069 0.000 1.063 47 I CB 2.246 40.312 38.000 0.111 0.000 1.248 47 I HN 0.628 nan 8.210 nan 0.000 0.424 48 R N 5.824 126.350 120.500 0.043 0.000 2.533 48 R HA 0.653 4.992 4.340 -0.002 0.000 0.288 48 R C -1.736 174.585 176.300 0.035 0.000 1.039 48 R CA -0.828 55.291 56.100 0.032 0.000 0.909 48 R CB 2.018 32.332 30.300 0.023 0.000 1.195 48 R HN 0.615 nan 8.270 nan 0.000 0.438 49 L N 3.669 124.912 121.223 0.033 0.000 2.280 49 L HA 0.433 4.771 4.340 -0.002 0.000 0.287 49 L C -0.286 176.599 176.870 0.025 0.000 1.023 49 L CA -1.123 53.736 54.840 0.032 0.000 0.819 49 L CB 1.336 43.417 42.059 0.038 0.000 1.212 49 L HN 0.297 nan 8.230 nan 0.000 0.420 50 K N 3.122 123.536 120.400 0.023 0.000 2.227 50 K HA 0.205 4.524 4.320 -0.002 0.000 0.280 50 K C -0.327 176.285 176.600 0.019 0.000 1.041 50 K CA -0.530 55.768 56.287 0.019 0.000 0.905 50 K CB 0.740 33.249 32.500 0.015 0.000 1.068 50 K HN 0.500 nan 8.250 nan 0.000 0.470 51 D N 0.466 120.877 120.400 0.019 0.000 2.697 51 D HA -0.187 4.452 4.640 -0.002 0.000 0.238 51 D C -0.451 175.864 176.300 0.024 0.000 1.152 51 D CA 0.794 54.806 54.000 0.019 0.000 0.666 51 D CB -1.323 39.487 40.800 0.016 0.000 1.037 51 D HN 0.645 nan 8.370 nan 0.000 0.423 52 A N 1.194 124.031 122.820 0.027 0.000 2.496 52 A HA 0.358 4.677 4.320 -0.002 0.000 0.278 52 A C -1.483 176.121 177.584 0.033 0.000 1.137 52 A CA -0.828 51.228 52.037 0.033 0.000 0.805 52 A CB 0.108 19.129 19.000 0.036 0.000 1.077 52 A HN 0.034 nan 8.150 nan 0.000 0.513 53 P HA -0.047 nan 4.420 nan 0.000 0.258 53 P C 0.669 177.993 177.300 0.041 0.000 1.172 53 P CA 0.251 63.372 63.100 0.035 0.000 0.762 53 P CB 0.484 32.206 31.700 0.037 0.000 0.764 54 K N 2.007 122.429 120.400 0.037 0.000 2.163 54 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 54 K C 1.595 178.223 176.600 0.046 0.000 1.048 54 K CA 1.777 58.087 56.287 0.037 0.000 0.928 54 K CB -0.407 32.112 32.500 0.032 0.000 0.716 54 K HN 0.383 nan 8.250 nan 0.000 0.459 55 L N -1.363 119.891 121.223 0.053 0.000 2.395 55 L HA 0.173 4.512 4.340 -0.002 0.000 0.218 55 L C 1.088 178.009 176.870 0.085 0.000 1.130 55 L CA 0.650 55.529 54.840 0.065 0.000 0.826 55 L CB -0.315 41.786 42.059 0.069 0.000 0.941 55 L HN 0.297 nan 8.230 nan 0.000 0.451 56 G N -0.833 108.011 108.800 0.074 0.000 2.384 56 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.668 56 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.668 56 G C -0.991 173.948 174.900 0.066 0.000 1.280 56 G CA -0.984 44.161 45.100 0.075 0.000 0.992 56 G HN 0.000 nan 8.290 nan 0.000 0.512 57 L N 0.671 121.928 121.223 0.056 0.000 2.456 57 L HA 0.504 4.843 4.340 -0.002 0.000 0.272 57 L C 1.069 177.967 176.870 0.047 0.000 1.189 57 L CA 0.037 54.902 54.840 0.042 0.000 0.846 57 L CB 1.046 43.119 42.059 0.024 0.000 1.111 57 L HN 0.615 nan 8.230 nan 0.000 0.475 58 S N 0.110 115.834 115.700 0.040 0.000 2.766 58 S HA 0.310 4.778 4.470 -0.002 0.000 0.307 58 S C -0.646 173.968 174.600 0.023 0.000 1.121 58 S CA -0.667 57.558 58.200 0.042 0.000 0.980 58 S CB 1.565 64.794 63.200 0.048 0.000 1.159 58 S HN 0.508 nan 8.310 nan 0.000 0.546 59 Q N 0.909 120.721 119.800 0.020 0.000 2.244 59 Q HA 0.406 4.744 4.340 -0.002 0.000 0.278 59 Q C 0.860 176.870 176.000 0.017 0.000 1.093 59 Q CA 1.243 57.049 55.803 0.005 0.000 0.916 59 Q CB -0.489 28.245 28.738 -0.006 0.000 1.159 59 Q HN 0.996 nan 8.270 nan 0.000 0.384 60 G N 3.815 112.634 108.800 0.031 0.000 2.147 60 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 60 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 60 G C -0.562 174.358 174.900 0.033 0.000 1.005 60 G CA -0.048 45.090 45.100 0.063 0.000 0.713 60 G HN 0.686 nan 8.290 nan 0.000 0.515 61 D N 0.356 120.770 120.400 0.024 0.000 2.451 61 D HA 0.152 4.791 4.640 -0.002 0.000 0.254 61 D C 1.374 177.680 176.300 0.009 0.000 1.204 61 D CA 0.290 54.298 54.000 0.014 0.000 0.896 61 D CB 0.304 41.114 40.800 0.017 0.000 1.136 61 D HN 0.416 nan 8.370 nan 0.000 0.499 62 I N 4.718 125.283 120.570 -0.009 0.000 2.471 62 I HA -0.068 4.100 4.170 -0.002 0.000 0.294 62 I C 1.723 177.842 176.117 0.003 0.000 1.123 62 I CA -0.266 61.020 61.300 -0.023 0.000 1.336 62 I CB 0.416 38.374 38.000 -0.071 0.000 1.430 62 I HN 0.281 nan 8.210 nan 0.000 0.533 63 L N 6.199 127.445 121.223 0.039 0.000 2.027 63 L HA 0.014 4.352 4.340 -0.002 0.000 0.206 63 L C 0.476 177.429 176.870 0.139 0.000 1.074 63 L CA 1.445 56.334 54.840 0.082 0.000 0.745 63 L CB -0.094 42.023 42.059 0.096 0.000 0.898 63 L HN 0.463 nan 8.230 nan 0.000 0.433 64 F N -0.358 119.568 119.950 -0.040 0.000 2.581 64 F HA 0.467 4.992 4.527 -0.003 0.000 0.311 64 F C -0.567 175.197 175.800 -0.059 0.000 1.113 64 F CA -0.917 57.061 58.000 -0.037 0.000 0.935 64 F CB 1.355 40.341 39.000 -0.023 0.000 1.232 64 F HN -0.349 nan 8.300 nan 0.000 0.445 65 K N 4.800 124.860 120.400 -0.567 0.000 2.716 65 K HA 0.275 4.594 4.320 -0.002 0.000 0.249 65 K C -1.785 174.533 176.600 -0.470 0.000 1.004 65 K CA -0.388 55.685 56.287 -0.356 0.000 0.968 65 K CB 1.290 33.643 32.500 -0.245 0.000 1.214 65 K HN 0.655 nan 8.250 nan 0.000 0.476 66 E N 4.160 124.191 120.200 -0.282 0.000 2.267 66 E HA 0.170 4.519 4.350 -0.002 0.000 0.248 66 E C -0.583 176.036 176.600 0.032 0.000 0.899 66 E CA -0.077 56.239 56.400 -0.140 0.000 0.764 66 E CB 0.591 30.276 29.700 -0.024 0.000 1.227 66 E HN 0.652 nan 8.360 nan 0.000 0.421 67 E N 2.455 122.671 120.200 0.027 0.000 2.954 67 E HA -0.333 4.016 4.350 -0.002 0.000 0.337 67 E C 0.466 177.177 176.600 0.185 0.000 1.417 67 E CA 1.580 58.029 56.400 0.082 0.000 1.411 67 E CB -1.185 28.559 29.700 0.073 0.000 1.796 67 E HN 0.516 nan 8.360 nan 0.000 0.539 68 K N 2.134 122.662 120.400 0.214 0.000 2.372 68 K HA 0.328 4.647 4.320 -0.002 0.000 0.200 68 K C 0.538 177.361 176.600 0.371 0.000 1.022 68 K CA 0.527 57.067 56.287 0.421 0.000 1.125 68 K CB 0.378 32.923 32.500 0.075 0.000 0.855 68 K HN 0.249 nan 8.250 nan 0.000 0.524 69 E N 1.811 122.142 120.200 0.218 0.000 2.105 69 E HA 0.267 4.615 4.350 -0.002 0.000 0.285 69 E C -1.054 175.653 176.600 0.178 0.000 1.055 69 E CA -0.380 56.129 56.400 0.181 0.000 0.843 69 E CB 0.469 30.275 29.700 0.178 0.000 1.067 69 E HN 0.307 nan 8.360 nan 0.000 0.398 70 I N 5.146 125.783 120.570 0.112 0.000 2.603 70 I HA 0.411 4.580 4.170 -0.002 0.000 0.300 70 I C -0.400 175.739 176.117 0.037 0.000 1.017 70 I CA -0.953 60.374 61.300 0.046 0.000 1.098 70 I CB 1.728 39.644 38.000 -0.140 0.000 1.279 70 I HN 0.528 nan 8.210 nan 0.000 0.437 71 I N 4.480 125.105 120.570 0.091 0.000 2.436 71 I HA 0.654 4.822 4.170 -0.002 0.000 0.289 71 I C -0.188 175.925 176.117 -0.007 0.000 1.010 71 I CA -0.257 61.048 61.300 0.009 0.000 1.098 71 I CB 1.863 39.879 38.000 0.026 0.000 1.266 71 I HN 0.639 nan 8.210 nan 0.000 0.434 72 A N 5.665 128.450 122.820 -0.059 0.000 2.443 72 A HA 0.851 5.169 4.320 -0.002 0.000 0.278 72 A C -1.071 176.555 177.584 0.070 0.000 1.252 72 A CA -0.557 51.489 52.037 0.015 0.000 0.816 72 A CB 1.595 20.614 19.000 0.032 0.000 1.369 72 A HN 0.340 nan 8.150 nan 0.000 0.446 73 V N 1.921 121.876 119.914 0.068 0.000 2.364 73 V HA 0.306 4.424 4.120 -0.002 0.000 0.272 73 V C -0.079 176.033 176.094 0.029 0.000 1.036 73 V CA -0.510 61.799 62.300 0.016 0.000 0.880 73 V CB 0.613 32.425 31.823 -0.018 0.000 0.991 73 V HN 0.798 nan 8.190 nan 0.000 0.460 74 N N 4.034 122.720 118.700 -0.025 0.000 2.443 74 N HA 0.555 5.294 4.740 -0.002 0.000 0.295 74 N C -0.930 174.510 175.510 -0.117 0.000 1.076 74 N CA -0.447 52.528 53.050 -0.125 0.000 0.919 74 N CB 1.322 39.655 38.487 -0.255 0.000 1.176 74 N HN 0.617 nan 8.380 nan 0.000 0.487 75 I N 3.501 124.011 120.570 -0.101 0.000 2.354 75 I HA 0.231 4.400 4.170 -0.002 0.000 0.286 75 I C -0.156 175.921 176.117 -0.067 0.000 1.007 75 I CA -0.723 60.531 61.300 -0.077 0.000 1.167 75 I CB 0.883 38.859 38.000 -0.040 0.000 1.320 75 I HN 0.404 nan 8.210 nan 0.000 0.458 76 L N 6.361 127.542 121.223 -0.069 0.000 2.667 76 L HA -0.073 4.265 4.340 -0.002 0.000 0.278 76 L C 0.353 177.219 176.870 -0.006 0.000 1.217 76 L CA 0.245 55.059 54.840 -0.042 0.000 0.935 76 L CB -0.316 41.718 42.059 -0.041 0.000 1.193 76 L HN 0.518 nan 8.230 nan 0.000 0.493 77 D N 2.142 122.531 120.400 -0.017 0.000 2.472 77 D HA 0.139 4.778 4.640 -0.002 0.000 0.237 77 D C 0.132 176.448 176.300 0.026 0.000 1.141 77 D CA 0.409 54.403 54.000 -0.009 0.000 0.875 77 D CB 0.938 41.726 40.800 -0.019 0.000 1.192 77 D HN 0.614 nan 8.370 nan 0.000 0.450 78 S N 0.618 116.331 115.700 0.022 0.000 2.661 78 S HA 0.351 4.820 4.470 -0.002 0.000 0.285 78 S C -0.448 174.162 174.600 0.015 0.000 1.138 78 S CA -1.117 57.120 58.200 0.062 0.000 0.855 78 S CB 1.978 65.265 63.200 0.145 0.000 1.136 78 S HN 0.207 nan 8.310 nan 0.000 0.484 79 E N 0.779 121.002 120.200 0.040 0.000 2.415 79 E HA 0.337 4.685 4.350 -0.002 0.000 0.260 79 E C -0.963 175.661 176.600 0.040 0.000 1.016 79 E CA 0.121 56.528 56.400 0.011 0.000 0.924 79 E CB 0.921 30.603 29.700 -0.031 0.000 0.961 79 E HN 0.425 nan 8.360 nan 0.000 0.459 80 V N 5.391 125.326 119.914 0.034 0.000 2.623 80 V HA 0.306 4.424 4.120 -0.002 0.000 0.304 80 V C 0.098 176.239 176.094 0.078 0.000 1.054 80 V CA -0.716 61.573 62.300 -0.018 0.000 0.882 80 V CB 1.799 33.531 31.823 -0.153 0.000 1.002 80 V HN 0.492 nan 8.190 nan 0.000 0.424 81 I N 4.351 124.961 120.570 0.065 0.000 2.396 81 I HA 0.308 4.477 4.170 -0.002 0.000 0.289 81 I C -0.251 175.878 176.117 0.019 0.000 1.056 81 I CA -0.237 61.131 61.300 0.114 0.000 1.365 81 I CB 0.319 38.389 38.000 0.116 0.000 1.407 81 I HN 0.609 nan 8.210 nan 0.000 0.509 82 H N 6.480 125.584 119.070 0.056 0.000 2.552 82 H HA 0.519 5.074 4.556 -0.003 0.000 0.311 82 H C -0.389 174.989 175.328 0.082 0.000 1.071 82 H CA -0.204 55.879 56.048 0.058 0.000 1.307 82 H CB 0.979 30.762 29.762 0.034 0.000 1.416 82 H HN 0.436 nan 8.280 nan 0.000 0.464 83 I N 2.747 123.436 120.570 0.199 0.000 2.377 83 I HA 0.183 4.352 4.170 -0.002 0.000 0.293 83 I C -0.286 175.962 176.117 0.219 0.000 0.987 83 I CA -0.804 60.614 61.300 0.196 0.000 1.185 83 I CB 1.535 39.661 38.000 0.211 0.000 1.341 83 I HN 0.420 nan 8.210 nan 0.000 0.455 84 Q N 5.538 125.448 119.800 0.183 0.000 2.456 84 Q HA 0.555 4.894 4.340 -0.002 0.000 0.252 84 Q C -0.818 175.295 176.000 0.188 0.000 1.042 84 Q CA -0.514 55.397 55.803 0.179 0.000 0.766 84 Q CB 1.539 30.346 28.738 0.115 0.000 1.196 84 Q HN 0.726 nan 8.270 nan 0.000 0.504 85 A N 3.821 126.818 122.820 0.296 0.000 2.401 85 A HA 0.280 4.599 4.320 -0.002 0.000 0.259 85 A C 0.549 178.251 177.584 0.197 0.000 1.103 85 A CA -0.210 52.012 52.037 0.308 0.000 0.789 85 A CB 0.532 19.814 19.000 0.469 0.000 1.035 85 A HN 0.888 nan 8.150 nan 0.000 0.491 86 K N 0.909 121.362 120.400 0.087 0.000 1.985 86 K HA -0.053 4.266 4.320 -0.002 0.000 0.210 86 K C 0.879 177.377 176.600 -0.171 0.000 1.047 86 K CA 1.825 58.074 56.287 -0.063 0.000 0.932 86 K CB -0.129 32.363 32.500 -0.015 0.000 0.716 86 K HN 0.873 nan 8.250 nan 0.000 0.439 87 S N -1.551 114.211 115.700 0.103 0.000 2.627 87 S HA 0.228 4.697 4.470 -0.002 0.000 0.283 87 S C 1.037 175.929 174.600 0.487 0.000 1.127 87 S CA -0.981 57.355 58.200 0.227 0.000 0.863 87 S CB 1.798 65.063 63.200 0.110 0.000 1.121 87 S HN -0.121 nan 8.310 nan 0.000 0.479 88 V N 1.344 121.544 119.914 0.476 0.000 2.380 88 V HA -0.191 3.928 4.120 -0.002 0.000 0.251 88 V C 2.984 179.164 176.094 0.144 0.000 1.063 88 V CA 2.493 64.943 62.300 0.249 0.000 1.055 88 V CB -1.941 29.971 31.823 0.149 0.000 0.657 88 V HN 0.999 nan 8.190 nan 0.000 0.455 89 A N -0.268 122.627 122.820 0.124 0.000 1.883 89 A HA -0.294 4.024 4.320 -0.002 0.000 0.217 89 A C 2.326 179.953 177.584 0.071 0.000 1.186 89 A CA 2.102 54.181 52.037 0.070 0.000 0.624 89 A CB -0.548 18.485 19.000 0.054 0.000 0.822 89 A HN 0.606 nan 8.150 nan 0.000 0.444 90 E N -0.381 119.883 120.200 0.107 0.000 2.077 90 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 90 E C 1.947 178.601 176.600 0.091 0.000 0.989 90 E CA 1.251 57.711 56.400 0.100 0.000 0.800 90 E CB -0.154 29.619 29.700 0.123 0.000 0.746 90 E HN 0.323 nan 8.360 nan 0.000 0.452 91 V N 1.375 121.368 119.914 0.131 0.000 2.231 91 V HA -0.361 3.758 4.120 -0.002 0.000 0.248 91 V C 2.465 178.521 176.094 -0.064 0.000 1.054 91 V CA 2.143 64.462 62.300 0.032 0.000 1.015 91 V CB -0.972 30.878 31.823 0.045 0.000 0.638 91 V HN 0.472 nan 8.190 nan 0.000 0.444 92 A N -0.623 122.184 122.820 -0.021 0.000 1.948 92 A HA -0.329 3.990 4.320 -0.002 0.000 0.220 92 A C 2.298 179.879 177.584 -0.005 0.000 1.177 92 A CA 2.506 54.525 52.037 -0.029 0.000 0.636 92 A CB -0.533 18.454 19.000 -0.022 0.000 0.815 92 A HN 0.590 nan 8.150 nan 0.000 0.449 93 K N -0.408 119.998 120.400 0.010 0.000 2.001 93 K HA -0.049 4.270 4.320 -0.002 0.000 0.208 93 K C 1.791 178.412 176.600 0.036 0.000 1.048 93 K CA 1.482 57.794 56.287 0.041 0.000 0.932 93 K CB -0.354 32.167 32.500 0.034 0.000 0.715 93 K HN 0.436 nan 8.250 nan 0.000 0.437 94 I N 0.847 121.407 120.570 -0.017 0.000 2.118 94 I HA -0.453 3.715 4.170 -0.002 0.000 0.241 94 I C 2.428 178.472 176.117 -0.121 0.000 1.070 94 I CA 1.452 62.711 61.300 -0.067 0.000 1.327 94 I CB -0.306 37.637 38.000 -0.094 0.000 1.034 94 I HN 0.380 nan 8.210 nan 0.000 0.405 95 C N -0.719 118.479 119.300 -0.170 0.000 2.446 95 C HA -0.195 4.264 4.460 -0.002 0.000 0.277 95 C C 2.769 177.705 174.990 -0.090 0.000 1.275 95 C CA 0.429 59.327 59.018 -0.200 0.000 1.727 95 C CB -1.053 26.530 27.740 -0.261 0.000 2.010 95 C HN 0.542 nan 8.230 nan 0.000 0.486 96 Y N 1.845 122.062 120.300 -0.138 0.000 2.181 96 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 96 Y C 2.436 178.267 175.900 -0.115 0.000 1.146 96 Y CA 1.949 59.983 58.100 -0.111 0.000 1.164 96 Y CB -0.457 37.953 38.460 -0.084 0.000 0.982 96 Y HN 0.396 nan 8.280 nan 0.000 0.515 97 E N -0.141 119.983 120.200 -0.126 0.000 2.072 97 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 97 E C 2.240 178.696 176.600 -0.240 0.000 0.982 97 E CA 1.246 57.513 56.400 -0.222 0.000 0.803 97 E CB -0.172 29.479 29.700 -0.081 0.000 0.755 97 E HN 0.535 nan 8.360 nan 0.000 0.453 98 I N 0.639 121.099 120.570 -0.184 0.000 2.179 98 I HA -0.208 3.961 4.170 -0.002 0.000 0.242 98 I C 2.558 178.546 176.117 -0.216 0.000 1.088 98 I CA 1.225 62.421 61.300 -0.174 0.000 1.357 98 I CB -0.588 37.326 38.000 -0.143 0.000 1.051 98 I HN 0.177 nan 8.210 nan 0.000 0.409 99 G N 0.572 109.232 108.800 -0.234 0.000 2.503 99 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.221 99 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.221 99 G C 1.409 176.064 174.900 -0.407 0.000 1.131 99 G CA 1.490 46.441 45.100 -0.247 0.000 0.756 99 G HN 0.347 nan 8.290 nan 0.000 0.572 100 N N -0.269 118.134 118.700 -0.495 0.000 2.331 100 N HA -0.013 4.725 4.740 -0.002 0.000 0.180 100 N C 2.132 177.289 175.510 -0.589 0.000 1.019 100 N CA 0.525 53.222 53.050 -0.588 0.000 0.881 100 N CB -0.120 37.995 38.487 -0.620 0.000 0.972 100 N HN 0.138 nan 8.380 nan 0.000 0.435 101 R N -0.313 119.947 120.500 -0.399 0.000 2.276 101 R HA 0.054 4.393 4.340 -0.002 0.000 0.203 101 R C 0.035 176.236 176.300 -0.164 0.000 1.017 101 R CA 0.569 56.521 56.100 -0.247 0.000 1.010 101 R CB -0.272 29.936 30.300 -0.153 0.000 0.900 101 R HN 0.318 nan 8.270 nan 0.000 0.469 102 H N -3.520 115.497 119.070 -0.089 0.000 3.395 102 H HA -0.197 4.357 4.556 -0.002 0.000 0.222 102 H C 0.180 175.485 175.328 -0.037 0.000 1.099 102 H CA 0.697 56.708 56.048 -0.060 0.000 1.182 102 H CB -2.155 27.580 29.762 -0.046 0.000 1.188 102 H HN 0.394 nan 8.280 nan 0.000 0.317 103 A N 0.632 123.470 122.820 0.030 0.000 2.409 103 A HA 0.622 4.940 4.320 -0.002 0.000 0.246 103 A C 0.966 178.559 177.584 0.016 0.000 1.099 103 A CA 0.374 52.425 52.037 0.024 0.000 0.789 103 A CB 0.344 19.330 19.000 -0.024 0.000 1.053 103 A HN 0.619 nan 8.150 nan 0.000 0.503 104 A N -0.544 122.298 122.820 0.037 0.000 2.304 104 A HA 0.647 4.965 4.320 -0.002 0.000 0.301 104 A C -0.642 176.914 177.584 -0.047 0.000 1.132 104 A CA -0.287 51.759 52.037 0.016 0.000 0.819 104 A CB 0.547 19.628 19.000 0.135 0.000 1.094 104 A HN 1.420 nan 8.150 nan 0.000 0.492 105 L N 1.173 122.276 121.223 -0.200 0.000 2.445 105 L HA 0.698 5.037 4.340 -0.002 0.000 0.262 105 L C -1.795 174.838 176.870 -0.396 0.000 0.974 105 L CA -0.204 54.536 54.840 -0.166 0.000 0.822 105 L CB 1.770 43.717 42.059 -0.186 0.000 1.339 105 L HN 0.678 nan 8.230 nan 0.000 0.409 106 Y N 2.758 123.005 120.300 -0.089 0.000 2.477 106 Y HA 0.516 5.064 4.550 -0.002 0.000 0.347 106 Y C -0.873 175.021 175.900 -0.010 0.000 0.981 106 Y CA -0.602 57.443 58.100 -0.091 0.000 1.033 106 Y CB 1.693 40.104 38.460 -0.082 0.000 1.245 106 Y HN 0.387 nan 8.280 nan 0.000 0.455 107 Y N 1.569 121.981 120.300 0.186 0.000 2.610 107 Y HA 0.246 4.794 4.550 -0.003 0.000 0.332 107 Y C 1.076 176.921 175.900 -0.091 0.000 1.201 107 Y CA 0.322 58.408 58.100 -0.022 0.000 1.465 107 Y CB 0.177 38.617 38.460 -0.033 0.000 1.283 107 Y HN 0.755 nan 8.280 nan 0.000 0.563 108 G N 1.396 110.127 108.800 -0.115 0.000 2.494 108 G HA2 0.375 4.334 3.960 -0.002 0.000 0.270 108 G HA3 0.375 4.334 3.960 -0.002 0.000 0.270 108 G C 0.871 175.753 174.900 -0.030 0.000 1.423 108 G CA 0.215 45.277 45.100 -0.062 0.000 1.055 108 G HN 0.680 nan 8.290 nan 0.000 0.536 109 E N -1.026 119.172 120.200 -0.003 0.000 2.033 109 E HA 0.108 4.457 4.350 -0.002 0.000 0.189 109 E C 2.006 178.590 176.600 -0.027 0.000 0.979 109 E CA 1.397 57.796 56.400 -0.002 0.000 0.802 109 E CB -0.700 29.012 29.700 0.019 0.000 0.763 109 E HN 0.844 nan 8.360 nan 0.000 0.449 110 S N -1.154 114.534 115.700 -0.020 0.000 2.671 110 S HA 0.178 4.647 4.470 -0.002 0.000 0.272 110 S C 1.360 175.929 174.600 -0.052 0.000 1.174 110 S CA 0.442 58.638 58.200 -0.006 0.000 1.004 110 S CB 1.336 64.565 63.200 0.047 0.000 1.077 110 S HN 0.428 nan 8.310 nan 0.000 0.553 111 Q N -0.883 118.930 119.800 0.022 0.000 2.172 111 Q HA 0.041 4.380 4.340 -0.002 0.000 0.200 111 Q C 0.238 176.102 176.000 -0.227 0.000 0.964 111 Q CA 1.338 57.096 55.803 -0.076 0.000 0.855 111 Q CB -0.134 28.626 28.738 0.037 0.000 0.918 111 Q HN 0.796 nan 8.270 nan 0.000 0.444 112 F N 0.428 120.351 119.950 -0.045 0.000 2.708 112 F HA 0.354 4.878 4.527 -0.004 0.000 0.300 112 F C -0.037 175.770 175.800 0.011 0.000 1.118 112 F CA -0.246 57.790 58.000 0.059 0.000 1.307 112 F CB 0.706 39.763 39.000 0.096 0.000 0.986 112 F HN -0.058 nan 8.300 nan 0.000 0.522 113 E N 0.535 120.659 120.200 -0.126 0.000 2.179 113 E HA 0.530 4.879 4.350 -0.002 0.000 0.275 113 E C -1.360 174.919 176.600 -0.536 0.000 0.945 113 E CA -0.367 55.964 56.400 -0.117 0.000 0.792 113 E CB 1.308 30.993 29.700 -0.025 0.000 1.125 113 E HN 0.028 nan 8.360 nan 0.000 0.397 114 F N 1.739 121.748 119.950 0.099 0.000 2.613 114 F HA 0.441 4.967 4.527 -0.002 0.000 0.310 114 F C -0.291 175.503 175.800 -0.009 0.000 1.085 114 F CA -0.893 57.138 58.000 0.051 0.000 0.945 114 F CB 2.027 41.041 39.000 0.024 0.000 1.298 114 F HN 0.154 nan 8.300 nan 0.000 0.455 115 K N 1.022 121.503 120.400 0.134 0.000 2.397 115 K HA 0.666 4.984 4.320 -0.002 0.000 0.253 115 K C -1.046 175.571 176.600 0.029 0.000 0.932 115 K CA -0.804 55.438 56.287 -0.075 0.000 0.795 115 K CB 2.462 34.802 32.500 -0.267 0.000 1.159 115 K HN 0.631 nan 8.250 nan 0.000 0.424 116 T N 2.317 116.842 114.554 -0.049 0.000 2.909 116 T HA 0.450 4.799 4.350 -0.002 0.000 0.299 116 T C -2.808 171.817 174.700 -0.125 0.000 1.073 116 T CA -2.301 59.778 62.100 -0.034 0.000 0.999 116 T CB 1.488 70.346 68.868 -0.016 0.000 1.098 116 T HN 0.130 nan 8.240 nan 0.000 0.477 117 P HA 0.083 nan 4.420 nan 0.000 0.266 117 P C -0.958 176.334 177.300 -0.015 0.000 1.186 117 P CA 0.016 62.993 63.100 -0.205 0.000 0.767 117 P CB 0.080 31.646 31.700 -0.223 0.000 0.820 118 F N 3.063 122.976 119.950 -0.061 0.000 2.472 118 F HA 0.308 4.833 4.527 -0.002 0.000 0.364 118 F C 0.361 176.175 175.800 0.023 0.000 1.090 118 F CA 0.170 58.164 58.000 -0.010 0.000 1.188 118 F CB 0.417 39.421 39.000 0.007 0.000 1.105 118 F HN 0.244 nan 8.300 nan 0.000 0.536 119 E N 4.089 123.829 120.200 -0.767 0.000 2.367 119 E HA 0.247 4.595 4.350 -0.002 0.000 0.273 119 E C 0.145 176.181 176.600 -0.940 0.000 0.903 119 E CA -0.687 55.277 56.400 -0.726 0.000 0.764 119 E CB 1.806 31.341 29.700 -0.274 0.000 1.252 119 E HN 0.641 nan 8.360 nan 0.000 0.446 120 K N 1.656 121.668 120.400 -0.647 0.000 2.103 120 K HA 0.043 4.362 4.320 -0.002 0.000 0.204 120 K C -1.173 175.300 176.600 -0.212 0.000 1.052 120 K CA 0.752 56.804 56.287 -0.392 0.000 0.945 120 K CB -0.663 31.764 32.500 -0.122 0.000 0.722 120 K HN 0.271 nan 8.250 nan 0.000 0.443 121 P HA -0.108 nan 4.420 nan 0.000 0.217 121 P C 1.089 178.319 177.300 -0.117 0.000 1.150 121 P CA 1.363 64.397 63.100 -0.109 0.000 0.832 121 P CB -0.129 31.519 31.700 -0.086 0.000 0.787 122 T N 0.537 114.995 114.554 -0.159 0.000 2.746 122 T HA -0.115 4.233 4.350 -0.002 0.000 0.267 122 T C 1.807 176.445 174.700 -0.103 0.000 1.039 122 T CA 0.955 62.977 62.100 -0.130 0.000 1.142 122 T CB -0.807 67.977 68.868 -0.141 0.000 0.866 122 T HN -0.014 nan 8.240 nan 0.000 0.444 123 L N 1.649 122.789 121.223 -0.138 0.000 1.994 123 L HA 0.046 4.385 4.340 -0.002 0.000 0.208 123 L C 2.663 179.518 176.870 -0.025 0.000 1.071 123 L CA 2.086 56.895 54.840 -0.052 0.000 0.745 123 L CB -1.314 40.732 42.059 -0.022 0.000 0.892 123 L HN 0.227 nan 8.230 nan 0.000 0.431 124 A N -0.303 122.493 122.820 -0.041 0.000 1.881 124 A HA -0.323 3.995 4.320 -0.002 0.000 0.219 124 A C 2.315 179.888 177.584 -0.019 0.000 1.215 124 A CA 2.573 54.597 52.037 -0.022 0.000 0.648 124 A CB -1.439 17.542 19.000 -0.031 0.000 0.832 124 A HN 0.580 nan 8.150 nan 0.000 0.455 125 L N -0.355 120.848 121.223 -0.034 0.000 1.978 125 L HA -0.208 4.130 4.340 -0.002 0.000 0.218 125 L C 2.354 179.215 176.870 -0.015 0.000 1.075 125 L CA 2.326 57.148 54.840 -0.030 0.000 0.767 125 L CB -0.561 41.470 42.059 -0.048 0.000 0.890 125 L HN 0.429 nan 8.230 nan 0.000 0.434 126 L N -0.803 120.413 121.223 -0.012 0.000 2.187 126 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 126 L C 2.474 179.355 176.870 0.018 0.000 1.100 126 L CA 1.321 56.165 54.840 0.007 0.000 0.765 126 L CB -0.452 41.618 42.059 0.019 0.000 0.904 126 L HN 0.384 nan 8.230 nan 0.000 0.437 127 E N -0.278 119.932 120.200 0.017 0.000 2.076 127 E HA -0.175 4.174 4.350 -0.002 0.000 0.190 127 E C 2.139 178.748 176.600 0.014 0.000 0.979 127 E CA 0.598 57.010 56.400 0.020 0.000 0.807 127 E CB 0.049 29.762 29.700 0.022 0.000 0.761 127 E HN 0.192 nan 8.360 nan 0.000 0.454 128 K N 0.508 120.912 120.400 0.008 0.000 2.113 128 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 128 K C 1.507 178.112 176.600 0.008 0.000 1.047 128 K CA 1.234 57.524 56.287 0.005 0.000 0.928 128 K CB -0.095 32.404 32.500 -0.001 0.000 0.716 128 K HN 0.171 nan 8.250 nan 0.000 0.446 129 L N -0.589 120.640 121.223 0.010 0.000 2.591 129 L HA 0.201 4.539 4.340 -0.002 0.000 0.228 129 L C 1.011 177.893 176.870 0.020 0.000 1.133 129 L CA 0.240 55.088 54.840 0.015 0.000 0.880 129 L CB -0.209 41.860 42.059 0.016 0.000 1.033 129 L HN 0.277 nan 8.230 nan 0.000 0.450 130 G N 1.490 110.302 108.800 0.020 0.000 2.366 130 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.299 130 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.299 130 G C 0.116 175.035 174.900 0.031 0.000 1.020 130 G CA 0.294 45.408 45.100 0.024 0.000 1.026 130 G HN 0.167 nan 8.290 nan 0.000 0.512 131 V N -0.166 119.770 119.914 0.037 0.000 2.785 131 V HA 0.531 4.650 4.120 -0.002 0.000 0.300 131 V C 0.665 176.792 176.094 0.055 0.000 1.062 131 V CA -0.070 62.260 62.300 0.050 0.000 1.029 131 V CB 1.727 33.584 31.823 0.058 0.000 1.024 131 V HN 0.773 nan 8.190 nan 0.000 0.477 132 Q N 3.181 123.019 119.800 0.063 0.000 2.256 132 Q HA 0.587 4.925 4.340 -0.002 0.000 0.254 132 Q C -0.574 175.476 176.000 0.083 0.000 0.916 132 Q CA -0.416 55.425 55.803 0.062 0.000 0.932 132 Q CB 0.952 29.719 28.738 0.049 0.000 1.207 132 Q HN 0.962 nan 8.270 nan 0.000 0.426 133 N N 0.965 119.713 118.700 0.081 0.000 2.825 133 N HA 0.657 5.396 4.740 -0.002 0.000 0.253 133 N C -1.528 174.038 175.510 0.093 0.000 1.426 133 N CA -1.216 51.897 53.050 0.104 0.000 0.851 133 N CB 1.888 40.438 38.487 0.106 0.000 1.470 133 N HN 0.614 nan 8.380 nan 0.000 0.517 134 R N 0.043 120.613 120.500 0.118 0.000 2.604 134 R HA 0.443 4.782 4.340 -0.002 0.000 0.270 134 R C -1.666 174.713 176.300 0.131 0.000 1.052 134 R CA -0.946 55.207 56.100 0.088 0.000 0.902 134 R CB 2.422 32.741 30.300 0.033 0.000 1.233 134 R HN 0.436 nan 8.270 nan 0.000 0.455 135 V N 4.689 124.661 119.914 0.098 0.000 2.432 135 V HA 0.428 4.546 4.120 -0.002 0.000 0.271 135 V C 0.055 176.177 176.094 0.047 0.000 1.046 135 V CA -0.376 61.982 62.300 0.097 0.000 0.945 135 V CB 0.751 32.588 31.823 0.024 0.000 0.992 135 V HN 0.486 nan 8.190 nan 0.000 0.471 136 L N 2.933 124.217 121.223 0.102 0.000 2.354 136 L HA 0.551 4.889 4.340 -0.002 0.000 0.264 136 L C 0.147 177.043 176.870 0.044 0.000 1.008 136 L CA -0.530 54.330 54.840 0.033 0.000 0.819 136 L CB 2.272 44.309 42.059 -0.037 0.000 1.339 136 L HN 0.553 nan 8.230 nan 0.000 0.420 137 S N 1.002 116.702 115.700 -0.000 0.000 2.499 137 S HA 0.572 5.040 4.470 -0.002 0.000 0.275 137 S C -0.317 174.292 174.600 0.016 0.000 1.257 137 S CA -0.120 58.080 58.200 -0.000 0.000 1.050 137 S CB 0.408 63.597 63.200 -0.018 0.000 0.937 137 S HN 0.722 nan 8.310 nan 0.000 0.490 138 S N 4.166 119.876 115.700 0.017 0.000 2.636 138 S HA 0.495 4.964 4.470 -0.002 0.000 0.266 138 S C -1.654 172.924 174.600 -0.037 0.000 1.147 138 S CA -0.989 57.224 58.200 0.021 0.000 0.815 138 S CB 0.800 64.081 63.200 0.136 0.000 1.119 138 S HN 0.645 nan 8.310 nan 0.000 0.470 139 K N 0.533 120.903 120.400 -0.049 0.000 2.098 139 K HA 0.654 4.973 4.320 -0.002 0.000 0.261 139 K C -1.141 175.347 176.600 -0.186 0.000 0.987 139 K CA -0.616 55.617 56.287 -0.090 0.000 0.916 139 K CB 0.927 33.391 32.500 -0.059 0.000 1.039 139 K HN 0.581 nan 8.250 nan 0.000 0.455 140 L N 3.384 124.453 121.223 -0.256 0.000 2.408 140 L HA 0.201 4.540 4.340 -0.002 0.000 0.257 140 L C -0.833 175.866 176.870 -0.285 0.000 1.053 140 L CA -0.812 53.715 54.840 -0.521 0.000 0.922 140 L CB 1.277 42.799 42.059 -0.895 0.000 1.261 140 L HN 0.627 nan 8.230 nan 0.000 0.458 141 D N 0.642 120.979 120.400 -0.106 0.000 2.401 141 D HA 0.042 4.681 4.640 -0.002 0.000 0.254 141 D C 1.184 177.614 176.300 0.216 0.000 1.192 141 D CA 0.341 54.374 54.000 0.056 0.000 0.885 141 D CB 1.406 42.244 40.800 0.063 0.000 1.147 141 D HN 0.311 nan 8.370 nan 0.000 0.478 142 S N 3.298 119.128 115.700 0.215 0.000 2.440 142 S HA -0.220 4.249 4.470 -0.002 0.000 0.238 142 S C 1.663 176.385 174.600 0.203 0.000 1.010 142 S CA 0.923 59.283 58.200 0.267 0.000 0.972 142 S CB -0.145 63.164 63.200 0.181 0.000 0.774 142 S HN 0.683 nan 8.310 nan 0.000 0.501 143 K N 1.240 121.739 120.400 0.164 0.000 2.486 143 K HA 0.070 4.388 4.320 -0.002 0.000 0.194 143 K C 1.164 177.869 176.600 0.174 0.000 1.033 143 K CA 1.072 57.439 56.287 0.134 0.000 1.004 143 K CB 0.025 32.582 32.500 0.095 0.000 0.798 143 K HN 0.170 nan 8.250 nan 0.000 0.495 144 E N 0.999 121.347 120.200 0.247 0.000 2.501 144 E HA 0.126 4.475 4.350 -0.002 0.000 0.201 144 E C -0.340 176.374 176.600 0.190 0.000 1.016 144 E CA -0.306 56.282 56.400 0.312 0.000 0.920 144 E CB 0.494 30.398 29.700 0.340 0.000 1.023 144 E HN 0.177 nan 8.360 nan 0.000 0.474 145 R N 0.466 120.955 120.500 -0.018 0.000 2.582 145 R HA 0.250 4.588 4.340 -0.002 0.000 0.271 145 R C -0.490 175.617 176.300 -0.320 0.000 1.078 145 R CA -0.320 55.494 56.100 -0.476 0.000 1.127 145 R CB 0.517 30.595 30.300 -0.370 0.000 1.038 145 R HN 0.101 nan 8.270 nan 0.000 0.500 146 L N 4.276 125.233 121.223 -0.443 0.000 2.276 146 L HA 0.182 4.521 4.340 -0.002 0.000 0.286 146 L C 1.499 178.260 176.870 -0.182 0.000 1.061 146 L CA -0.521 54.141 54.840 -0.297 0.000 0.807 146 L CB 1.378 43.231 42.059 -0.344 0.000 1.177 146 L HN 0.962 nan 8.230 nan 0.000 0.429 147 T N 1.417 115.919 114.554 -0.087 0.000 6.226 147 T HA 0.228 4.576 4.350 -0.002 0.000 0.387 147 T C 0.475 175.151 174.700 -0.040 0.000 0.840 147 T CA -0.111 61.961 62.100 -0.046 0.000 0.988 147 T CB 0.303 69.166 68.868 -0.008 0.000 0.954 147 T HN 0.371 nan 8.240 nan 0.000 0.284 148 V N -0.964 118.941 119.914 -0.015 0.000 2.584 148 V HA 0.388 4.507 4.120 -0.002 0.000 0.280 148 V C -1.703 174.394 176.094 0.004 0.000 1.820 148 V CA -0.874 61.424 62.300 -0.005 0.000 0.823 148 V CB 1.597 33.420 31.823 0.000 0.000 1.346 148 V HN 1.217 nan 8.190 nan 0.000 0.378 149 S N 2.845 118.550 115.700 0.008 0.000 2.677 149 S HA 0.930 5.399 4.470 -0.002 0.000 0.283 149 S C -0.083 174.522 174.600 0.009 0.000 1.159 149 S CA 0.244 58.449 58.200 0.008 0.000 1.001 149 S CB 1.692 64.898 63.200 0.009 0.000 1.032 149 S HN 1.544 nan 8.310 nan 0.000 0.487 150 M N 0.000 119.602 119.600 0.003 0.000 2.572 150 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 150 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 150 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 150 M HN 0.000 nan 8.290 nan 0.000 0.411