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 3b6b_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.930 174.900 0.050 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 1 L N 1.992 123.244 121.223 0.049 0.000 2.490 1 L HA 0.348 4.686 4.340 -0.003 0.000 0.274 1 L C 0.228 177.138 176.870 0.065 0.000 1.201 1 L CA 0.590 55.469 54.840 0.065 0.000 0.869 1 L CB 0.758 42.850 42.059 0.054 0.000 1.123 1 L HN 0.482 nan 8.230 nan 0.000 0.484 2 Q N 3.577 123.428 119.800 0.085 0.000 2.484 2 Q HA 0.557 4.895 4.340 -0.003 0.000 0.285 2 Q C -1.196 174.847 176.000 0.071 0.000 1.097 2 Q CA -1.065 54.778 55.803 0.066 0.000 0.802 2 Q CB 3.017 31.789 28.738 0.056 0.000 1.444 2 Q HN 0.511 nan 8.270 nan 0.000 0.429 3 R N 0.490 121.020 120.500 0.050 0.000 2.637 3 R HA 0.637 4.975 4.340 -0.003 0.000 0.291 3 R C -0.666 175.658 176.300 0.040 0.000 0.963 3 R CA -0.615 55.513 56.100 0.047 0.000 0.901 3 R CB 2.111 32.428 30.300 0.028 0.000 1.160 3 R HN 0.539 nan 8.270 nan 0.000 0.457 4 T N 1.348 115.929 114.554 0.044 0.000 2.906 4 T HA 0.491 4.839 4.350 -0.003 0.000 0.295 4 T C -1.358 173.399 174.700 0.096 0.000 1.075 4 T CA -0.707 61.422 62.100 0.048 0.000 1.005 4 T CB 1.561 70.419 68.868 -0.016 0.000 1.136 4 T HN 0.418 nan 8.240 nan 0.000 0.498 5 L N 4.153 125.459 121.223 0.138 0.000 2.282 5 L HA 0.803 5.141 4.340 -0.003 0.000 0.288 5 L C -1.118 175.874 176.870 0.204 0.000 1.033 5 L CA -0.382 54.578 54.840 0.199 0.000 0.807 5 L CB 1.170 43.411 42.059 0.303 0.000 1.209 5 L HN 0.438 nan 8.230 nan 0.000 0.423 6 V N 6.326 126.348 119.914 0.180 0.000 2.495 6 V HA 0.449 4.567 4.120 -0.003 0.000 0.298 6 V C -0.156 175.983 176.094 0.074 0.000 1.031 6 V CA -0.564 61.839 62.300 0.173 0.000 0.871 6 V CB 1.824 33.814 31.823 0.278 0.000 0.988 6 V HN 0.593 nan 8.190 nan 0.000 0.432 7 L N 5.601 126.860 121.223 0.061 0.000 2.307 7 L HA 0.593 4.931 4.340 -0.003 0.000 0.284 7 L C -0.474 176.407 176.870 0.018 0.000 1.023 7 L CA -0.475 54.299 54.840 -0.110 0.000 0.810 7 L CB 1.784 43.653 42.059 -0.317 0.000 1.231 7 L HN 0.437 nan 8.230 nan 0.000 0.423 8 I N 3.414 124.006 120.570 0.038 0.000 2.315 8 I HA 0.263 4.431 4.170 -0.003 0.000 0.291 8 I C 0.197 176.400 176.117 0.143 0.000 1.006 8 I CA -0.558 60.800 61.300 0.097 0.000 1.265 8 I CB 1.206 39.265 38.000 0.098 0.000 1.387 8 I HN 0.594 nan 8.210 nan 0.000 0.475 9 K N 6.989 127.464 120.400 0.125 0.000 2.090 9 K HA 0.295 4.613 4.320 -0.003 0.000 0.250 9 K C -1.703 174.990 176.600 0.155 0.000 1.004 9 K CA -1.426 54.907 56.287 0.075 0.000 0.919 9 K CB 0.727 33.301 32.500 0.124 0.000 1.045 9 K HN 0.199 nan 8.250 nan 0.000 0.471 10 P HA -0.212 nan 4.420 nan 0.000 0.218 10 P C 0.479 177.910 177.300 0.218 0.000 1.148 10 P CA 1.344 64.453 63.100 0.015 0.000 0.822 10 P CB 0.093 31.603 31.700 -0.318 0.000 0.784 11 D N -0.261 120.318 120.400 0.299 0.000 2.178 11 D HA -0.132 4.506 4.640 -0.003 0.000 0.201 11 D C 1.753 178.168 176.300 0.191 0.000 0.980 11 D CA 1.420 55.603 54.000 0.304 0.000 0.842 11 D CB -1.047 39.965 40.800 0.355 0.000 0.948 11 D HN 0.110 nan 8.370 nan 0.000 0.472 12 A N 0.198 123.114 122.820 0.160 0.000 1.902 12 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 12 A C 2.077 179.624 177.584 -0.061 0.000 1.181 12 A CA 0.966 53.011 52.037 0.014 0.000 0.623 12 A CB -1.038 17.920 19.000 -0.071 0.000 0.818 12 A HN 0.192 nan 8.150 nan 0.000 0.443 13 F N -0.234 119.757 119.950 0.067 0.000 2.084 13 F HA -0.109 4.421 4.527 0.005 0.000 0.296 13 F C 2.393 178.231 175.800 0.063 0.000 1.111 13 F CA 1.682 59.725 58.000 0.072 0.000 1.224 13 F CB -0.544 38.506 39.000 0.083 0.000 0.991 13 F HN 0.265 nan 8.300 nan 0.000 0.471 14 E N 0.749 121.099 120.200 0.249 0.000 2.097 14 E HA -0.205 4.143 4.350 -0.003 0.000 0.196 14 E C 1.781 178.443 176.600 0.103 0.000 1.000 14 E CA 1.556 58.051 56.400 0.157 0.000 0.804 14 E CB -0.138 29.650 29.700 0.147 0.000 0.740 14 E HN 0.268 nan 8.360 nan 0.000 0.454 15 R N -0.692 119.858 120.500 0.083 0.000 2.359 15 R HA 0.238 4.576 4.340 -0.003 0.000 0.231 15 R C -0.110 176.203 176.300 0.022 0.000 0.913 15 R CA 0.633 56.761 56.100 0.047 0.000 1.075 15 R CB 0.347 30.672 30.300 0.042 0.000 1.087 15 R HN -0.040 nan 8.270 nan 0.000 0.515 16 S N 0.656 116.365 115.700 0.014 0.000 3.706 16 S HA -0.129 4.339 4.470 -0.003 0.000 0.363 16 S C 0.361 174.934 174.600 -0.045 0.000 0.999 16 S CA 0.443 58.633 58.200 -0.016 0.000 1.143 16 S CB -1.334 61.869 63.200 0.005 0.000 0.902 16 S HN 0.399 nan 8.310 nan 0.000 0.476 17 L N -0.625 120.554 121.223 -0.074 0.000 2.959 17 L HA 0.189 4.527 4.340 -0.003 0.000 0.259 17 L C 1.848 178.648 176.870 -0.116 0.000 1.185 17 L CA -0.091 54.707 54.840 -0.069 0.000 0.998 17 L CB 0.287 42.324 42.059 -0.036 0.000 1.337 17 L HN 0.316 nan 8.230 nan 0.000 0.555 18 V N 0.764 120.550 119.914 -0.213 0.000 2.255 18 V HA -0.345 3.773 4.120 -0.003 0.000 0.247 18 V C 2.714 178.735 176.094 -0.122 0.000 1.051 18 V CA 2.370 64.507 62.300 -0.272 0.000 1.018 18 V CB -0.655 30.872 31.823 -0.494 0.000 0.641 18 V HN 0.568 nan 8.190 nan 0.000 0.445 19 A N -0.235 122.533 122.820 -0.087 0.000 1.930 19 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 19 A C 2.173 179.745 177.584 -0.020 0.000 1.175 19 A CA 1.822 53.838 52.037 -0.035 0.000 0.627 19 A CB -0.503 18.481 19.000 -0.027 0.000 0.815 19 A HN 0.603 nan 8.150 nan 0.000 0.443 20 E N 0.556 120.738 120.200 -0.029 0.000 2.058 20 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 20 E C 1.617 178.210 176.600 -0.012 0.000 0.997 20 E CA 1.861 58.250 56.400 -0.018 0.000 0.801 20 E CB -0.436 29.252 29.700 -0.020 0.000 0.746 20 E HN 0.636 nan 8.360 nan 0.000 0.450 21 I N -0.178 120.381 120.570 -0.018 0.000 2.202 21 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 21 I C 2.598 178.723 176.117 0.012 0.000 1.091 21 I CA 1.305 62.601 61.300 -0.006 0.000 1.368 21 I CB -0.279 37.717 38.000 -0.006 0.000 1.058 21 I HN 0.190 nan 8.210 nan 0.000 0.410 22 M N 0.255 119.876 119.600 0.036 0.000 2.159 22 M HA -0.134 4.344 4.480 -0.003 0.000 0.263 22 M C 2.351 178.689 176.300 0.063 0.000 1.063 22 M CA 1.934 57.291 55.300 0.095 0.000 1.110 22 M CB -0.821 31.847 32.600 0.114 0.000 1.374 22 M HN 0.408 nan 8.290 nan 0.000 0.411 23 G N 0.113 108.932 108.800 0.032 0.000 2.422 23 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.218 23 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.218 23 G C 1.632 176.538 174.900 0.010 0.000 1.146 23 G CA 0.558 45.671 45.100 0.022 0.000 0.769 23 G HN 0.384 nan 8.290 nan 0.000 0.547 24 R N -0.271 120.229 120.500 -0.001 0.000 2.096 24 R HA 0.068 4.406 4.340 -0.003 0.000 0.235 24 R C 2.518 178.810 176.300 -0.013 0.000 1.127 24 R CA 1.023 57.118 56.100 -0.008 0.000 0.968 24 R CB -0.288 30.004 30.300 -0.013 0.000 0.861 24 R HN 0.407 nan 8.270 nan 0.000 0.440 25 I N 0.087 120.627 120.570 -0.051 0.000 2.333 25 I HA -0.193 3.975 4.170 -0.003 0.000 0.246 25 I C 2.482 178.591 176.117 -0.012 0.000 1.106 25 I CA 1.039 62.270 61.300 -0.115 0.000 1.411 25 I CB -0.249 37.471 38.000 -0.467 0.000 1.082 25 I HN 0.215 nan 8.210 nan 0.000 0.420 26 E N 1.689 121.897 120.200 0.012 0.000 2.110 26 E HA -0.252 4.096 4.350 -0.003 0.000 0.193 26 E C 2.049 178.658 176.600 0.016 0.000 0.988 26 E CA 1.335 57.769 56.400 0.055 0.000 0.804 26 E CB 0.120 29.865 29.700 0.075 0.000 0.745 26 E HN 0.370 nan 8.360 nan 0.000 0.458 27 K N 0.200 120.603 120.400 0.005 0.000 2.283 27 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 27 K C 1.855 178.432 176.600 -0.038 0.000 1.048 27 K CA 0.738 57.017 56.287 -0.013 0.000 0.948 27 K CB 0.047 32.542 32.500 -0.008 0.000 0.742 27 K HN -0.062 nan 8.250 nan 0.000 0.458 28 K N 0.831 121.213 120.400 -0.030 0.000 2.505 28 K HA -0.007 4.311 4.320 -0.003 0.000 0.192 28 K C -0.110 176.294 176.600 -0.327 0.000 1.025 28 K CA 0.178 56.410 56.287 -0.093 0.000 1.086 28 K CB -0.078 32.457 32.500 0.057 0.000 0.840 28 K HN 0.172 nan 8.250 nan 0.000 0.514 29 N N -0.729 117.831 118.700 -0.233 0.000 2.882 29 N HA -0.171 4.567 4.740 -0.003 0.000 0.249 29 N C -1.107 174.191 175.510 -0.354 0.000 1.079 29 N CA -0.100 52.786 53.050 -0.273 0.000 0.800 29 N CB -0.925 37.387 38.487 -0.292 0.000 1.124 29 N HN 0.021 nan 8.380 nan 0.000 0.557 30 F N 1.449 121.378 119.950 -0.035 0.000 2.384 30 F HA 0.399 4.922 4.527 -0.007 0.000 0.338 30 F C 0.959 176.828 175.800 0.115 0.000 1.103 30 F CA -0.119 57.882 58.000 0.001 0.000 1.157 30 F CB 0.821 39.751 39.000 -0.118 0.000 1.167 30 F HN -0.258 nan 8.300 nan 0.000 0.529 31 K N 3.708 124.322 120.400 0.356 0.000 2.164 31 K HA 0.467 4.785 4.320 -0.003 0.000 0.258 31 K C -0.516 176.248 176.600 0.273 0.000 0.951 31 K CA -0.564 55.877 56.287 0.258 0.000 0.844 31 K CB 2.090 34.670 32.500 0.134 0.000 1.099 31 K HN 0.558 nan 8.250 nan 0.000 0.435 32 I N 2.416 123.071 120.570 0.142 0.000 2.452 32 I HA -0.048 4.120 4.170 -0.003 0.000 0.287 32 I C 1.338 177.415 176.117 -0.067 0.000 1.079 32 I CA -0.101 61.156 61.300 -0.072 0.000 1.387 32 I CB 0.689 38.625 38.000 -0.106 0.000 1.404 32 I HN 0.274 nan 8.210 nan 0.000 0.522 33 V N 4.367 124.204 119.914 -0.128 0.000 2.922 33 V HA 0.105 4.223 4.120 -0.003 0.000 0.242 33 V C 0.610 176.594 176.094 -0.183 0.000 1.094 33 V CA 0.988 63.218 62.300 -0.116 0.000 1.106 33 V CB 0.668 32.434 31.823 -0.095 0.000 0.799 33 V HN 0.762 nan 8.190 nan 0.000 0.474 34 S N -0.026 115.485 115.700 -0.315 0.000 2.564 34 S HA 0.794 5.262 4.470 -0.003 0.000 0.274 34 S C -0.801 173.647 174.600 -0.254 0.000 1.124 34 S CA -0.386 57.584 58.200 -0.383 0.000 0.869 34 S CB 2.640 65.282 63.200 -0.929 0.000 1.105 34 S HN 0.283 nan 8.310 nan 0.000 0.472 35 M N 2.091 121.738 119.600 0.078 0.000 2.325 35 M HA 0.488 4.966 4.480 -0.003 0.000 0.285 35 M C -2.489 173.992 176.300 0.301 0.000 1.119 35 M CA -0.281 55.159 55.300 0.234 0.000 0.959 35 M CB 1.567 34.205 32.600 0.062 0.000 1.737 35 M HN 0.606 nan 8.290 nan 0.000 0.486 36 K N 3.443 124.008 120.400 0.275 0.000 2.427 36 K HA 0.519 4.837 4.320 -0.003 0.000 0.252 36 K C -1.833 174.738 176.600 -0.048 0.000 0.931 36 K CA -0.576 55.691 56.287 -0.033 0.000 0.793 36 K CB 2.762 35.056 32.500 -0.343 0.000 1.211 36 K HN 0.581 nan 8.250 nan 0.000 0.426 37 F N 2.460 122.257 119.950 -0.254 0.000 2.420 37 F HA 0.467 4.992 4.527 -0.004 0.000 0.342 37 F C -1.380 174.232 175.800 -0.313 0.000 1.113 37 F CA -0.518 57.396 58.000 -0.144 0.000 1.059 37 F CB 0.674 39.644 39.000 -0.049 0.000 1.128 37 F HN 0.461 nan 8.300 nan 0.000 0.475 38 W N 5.594 126.373 121.300 -0.868 0.000 2.362 38 W HA 0.332 4.989 4.660 -0.005 0.000 0.316 38 W C 1.083 176.969 176.519 -1.054 0.000 1.024 38 W CA -0.569 56.365 57.345 -0.684 0.000 1.270 38 W CB 1.451 30.706 29.460 -0.343 0.000 1.273 38 W HN 0.651 nan 8.180 nan 0.000 0.424 39 S N 1.397 116.733 115.700 -0.608 0.000 2.383 39 S HA -0.165 4.303 4.470 -0.003 0.000 0.229 39 S C 0.617 175.057 174.600 -0.266 0.000 1.030 39 S CA 1.060 59.027 58.200 -0.388 0.000 1.002 39 S CB 0.073 63.246 63.200 -0.044 0.000 0.829 39 S HN 0.479 nan 8.310 nan 0.000 0.467 40 K N 0.527 120.841 120.400 -0.143 0.000 2.619 40 K HA 0.579 4.897 4.320 -0.003 0.000 0.251 40 K C -1.245 175.333 176.600 -0.037 0.000 0.987 40 K CA -0.424 55.795 56.287 -0.113 0.000 0.844 40 K CB 1.739 34.191 32.500 -0.080 0.000 1.237 40 K HN 0.266 nan 8.250 nan 0.000 0.447 41 A N 4.900 127.655 122.820 -0.108 0.000 2.477 41 A HA 0.363 4.681 4.320 -0.003 0.000 0.246 41 A C -2.319 175.156 177.584 -0.181 0.000 1.078 41 A CA -0.971 50.942 52.037 -0.206 0.000 0.770 41 A CB -0.317 18.490 19.000 -0.322 0.000 1.011 41 A HN 0.470 nan 8.150 nan 0.000 0.494 42 P HA 0.101 nan 4.420 nan 0.000 0.268 42 P C 0.834 178.018 177.300 -0.194 0.000 1.204 42 P CA -0.210 62.796 63.100 -0.157 0.000 0.768 42 P CB 0.510 32.121 31.700 -0.148 0.000 0.842 43 R N 3.560 123.981 120.500 -0.131 0.000 2.105 43 R HA -0.193 4.145 4.340 -0.003 0.000 0.239 43 R C 1.905 178.135 176.300 -0.117 0.000 1.135 43 R CA 1.792 57.823 56.100 -0.115 0.000 0.967 43 R CB -0.378 29.872 30.300 -0.082 0.000 0.861 43 R HN 0.600 nan 8.270 nan 0.000 0.442 44 N N 0.711 119.338 118.700 -0.122 0.000 2.149 44 N HA -0.210 4.527 4.740 -0.003 0.000 0.188 44 N C 1.681 177.074 175.510 -0.194 0.000 1.019 44 N CA 1.239 54.219 53.050 -0.117 0.000 0.857 44 N CB -0.452 37.972 38.487 -0.105 0.000 0.997 44 N HN 0.133 nan 8.380 nan 0.000 0.426 45 L N 1.090 122.107 121.223 -0.342 0.000 2.017 45 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 45 L C 2.540 179.134 176.870 -0.460 0.000 1.073 45 L CA 0.997 55.465 54.840 -0.621 0.000 0.745 45 L CB -0.762 40.650 42.059 -1.078 0.000 0.894 45 L HN 0.156 nan 8.230 nan 0.000 0.432 46 I N -0.541 119.894 120.570 -0.225 0.000 2.226 46 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 46 I C 2.410 178.626 176.117 0.166 0.000 1.100 46 I CA 1.256 62.584 61.300 0.048 0.000 1.374 46 I CB -1.010 37.004 38.000 0.023 0.000 1.057 46 I HN 0.409 nan 8.210 nan 0.000 0.413 47 E N 0.186 120.435 120.200 0.082 0.000 2.106 47 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 47 E C 2.182 178.927 176.600 0.242 0.000 0.984 47 E CA 0.770 57.315 56.400 0.243 0.000 0.806 47 E CB -0.055 29.782 29.700 0.227 0.000 0.750 47 E HN 0.548 nan 8.360 nan 0.000 0.458 48 Q N -0.152 119.683 119.800 0.058 0.000 2.020 48 Q HA -0.231 4.107 4.340 -0.003 0.000 0.202 48 Q C 2.124 178.132 176.000 0.013 0.000 0.982 48 Q CA 1.642 57.441 55.803 -0.008 0.000 0.838 48 Q CB -0.261 28.395 28.738 -0.137 0.000 0.899 48 Q HN 0.395 nan 8.270 nan 0.000 0.423 49 H N -0.684 118.323 119.070 -0.104 0.000 2.319 49 H HA -0.190 4.364 4.556 -0.003 0.000 0.297 49 H C 0.648 175.864 175.328 -0.185 0.000 1.097 49 H CA 1.866 57.826 56.048 -0.146 0.000 1.285 49 H CB 0.009 29.707 29.762 -0.107 0.000 1.368 49 H HN 0.255 nan 8.280 nan 0.000 0.495 50 Y N 0.861 121.348 120.300 0.311 0.000 2.532 50 Y HA 0.074 4.621 4.550 -0.004 0.000 0.283 50 Y C 1.862 178.035 175.900 0.456 0.000 1.181 50 Y CA -0.152 58.213 58.100 0.441 0.000 1.256 50 Y CB 0.162 38.880 38.460 0.430 0.000 1.112 50 Y HN 0.330 nan 8.280 nan 0.000 0.521 51 K N 0.200 120.782 120.400 0.303 0.000 2.160 51 K HA -0.256 4.062 4.320 -0.003 0.000 0.206 51 K C 0.990 177.590 176.600 -0.000 0.000 1.047 51 K CA 2.124 58.476 56.287 0.108 0.000 0.930 51 K CB -0.293 32.222 32.500 0.024 0.000 0.720 51 K HN 0.398 nan 8.250 nan 0.000 0.450 52 E N 0.338 120.544 120.200 0.010 0.000 2.333 52 E HA -0.132 4.216 4.350 -0.003 0.000 0.198 52 E C 1.334 177.799 176.600 -0.224 0.000 1.007 52 E CA 0.810 57.128 56.400 -0.137 0.000 0.845 52 E CB -0.049 29.530 29.700 -0.201 0.000 0.766 52 E HN 0.558 nan 8.360 nan 0.000 0.507 53 H N -0.829 118.292 119.070 0.085 0.000 2.586 53 H HA 0.117 4.671 4.556 -0.003 0.000 0.273 53 H C 2.052 177.230 175.328 -0.251 0.000 0.997 53 H CA 0.746 56.827 56.048 0.055 0.000 1.177 53 H CB 0.483 30.450 29.762 0.341 0.000 1.471 53 H HN 0.144 nan 8.280 nan 0.000 0.538 54 S N 0.917 116.320 115.700 -0.495 0.000 2.440 54 S HA -0.157 4.311 4.470 -0.003 0.000 0.240 54 S C 1.460 175.653 174.600 -0.679 0.000 1.014 54 S CA 1.156 58.615 58.200 -1.234 0.000 0.980 54 S CB 0.051 62.726 63.200 -0.874 0.000 0.775 54 S HN 0.285 nan 8.310 nan 0.000 0.499 55 E N 0.660 120.648 120.200 -0.354 0.000 2.452 55 E HA 0.193 4.541 4.350 -0.003 0.000 0.197 55 E C 0.342 176.838 176.600 -0.173 0.000 1.022 55 E CA 0.187 56.458 56.400 -0.215 0.000 0.890 55 E CB -0.122 29.488 29.700 -0.150 0.000 0.918 55 E HN 0.629 nan 8.360 nan 0.000 0.496 56 Q N 0.572 120.230 119.800 -0.237 0.000 2.354 56 Q HA 0.108 4.446 4.340 -0.003 0.000 0.244 56 Q C 1.408 177.249 176.000 -0.266 0.000 0.969 56 Q CA 0.087 55.697 55.803 -0.322 0.000 0.885 56 Q CB 1.025 29.315 28.738 -0.748 0.000 1.241 56 Q HN 0.092 nan 8.270 nan 0.000 0.461 57 S N 0.669 116.286 115.700 -0.138 0.000 2.419 57 S HA -0.198 4.270 4.470 -0.003 0.000 0.233 57 S C 1.464 176.084 174.600 0.033 0.000 1.016 57 S CA 1.561 59.754 58.200 -0.011 0.000 0.974 57 S CB -0.500 62.735 63.200 0.059 0.000 0.786 57 S HN 0.702 nan 8.310 nan 0.000 0.492 58 Y N -0.937 119.417 120.300 0.089 0.000 2.466 58 Y HA 0.446 4.994 4.550 -0.003 0.000 0.272 58 Y C 1.609 177.546 175.900 0.061 0.000 1.169 58 Y CA -1.338 56.791 58.100 0.049 0.000 1.285 58 Y CB -0.849 37.619 38.460 0.012 0.000 1.078 58 Y HN 0.176 nan 8.280 nan 0.000 0.523 59 F N 2.431 122.228 119.950 -0.256 0.000 2.043 59 F HA -0.318 4.207 4.527 -0.003 0.000 0.297 59 F C 1.938 177.722 175.800 -0.026 0.000 1.118 59 F CA 2.297 60.215 58.000 -0.137 0.000 1.202 59 F CB -0.293 38.624 39.000 -0.139 0.000 0.965 59 F HN 0.058 nan 8.300 nan 0.000 0.482 60 N N 0.588 119.229 118.700 -0.099 0.000 2.120 60 N HA -0.179 4.559 4.740 -0.003 0.000 0.188 60 N C 1.400 176.817 175.510 -0.154 0.000 1.024 60 N CA 1.661 54.594 53.050 -0.194 0.000 0.852 60 N CB -0.714 37.764 38.487 -0.015 0.000 1.003 60 N HN 0.394 nan 8.380 nan 0.000 0.424 61 D N 0.498 120.866 120.400 -0.053 0.000 2.144 61 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 61 D C 1.622 177.908 176.300 -0.024 0.000 0.978 61 D CA 0.534 54.522 54.000 -0.019 0.000 0.833 61 D CB -0.387 40.425 40.800 0.020 0.000 0.961 61 D HN 0.363 nan 8.370 nan 0.000 0.470 62 N N 0.286 118.952 118.700 -0.057 0.000 2.171 62 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 62 N C 1.660 177.073 175.510 -0.163 0.000 1.021 62 N CA 0.774 53.772 53.050 -0.087 0.000 0.854 62 N CB -0.058 38.334 38.487 -0.157 0.000 0.994 62 N HN 0.116 nan 8.380 nan 0.000 0.426 63 C N 1.071 120.186 119.300 -0.308 0.000 2.429 63 C HA -0.064 4.394 4.460 -0.003 0.000 0.277 63 C C 2.251 177.142 174.990 -0.164 0.000 1.262 63 C CA 0.403 59.246 59.018 -0.292 0.000 1.733 63 C CB -1.039 26.430 27.740 -0.451 0.000 2.010 63 C HN 0.496 nan 8.230 nan 0.000 0.483 64 D N 0.016 120.347 120.400 -0.115 0.000 2.123 64 D HA -0.146 4.492 4.640 -0.003 0.000 0.196 64 D C 1.751 178.047 176.300 -0.006 0.000 0.992 64 D CA 1.133 55.099 54.000 -0.056 0.000 0.833 64 D CB -0.614 40.169 40.800 -0.027 0.000 0.954 64 D HN 0.589 nan 8.370 nan 0.000 0.455 65 F N 0.969 120.856 119.950 -0.105 0.000 2.095 65 F HA -0.234 4.289 4.527 -0.005 0.000 0.298 65 F C 2.132 177.886 175.800 -0.078 0.000 1.104 65 F CA 1.240 59.190 58.000 -0.084 0.000 1.232 65 F CB -0.047 38.899 39.000 -0.091 0.000 0.987 65 F HN -0.172 nan 8.300 nan 0.000 0.475 66 M N -0.175 119.184 119.600 -0.401 0.000 2.549 66 M HA -0.059 4.419 4.480 -0.003 0.000 0.260 66 M C 1.523 177.616 176.300 -0.345 0.000 1.076 66 M CA 0.671 55.681 55.300 -0.483 0.000 1.090 66 M CB -0.646 31.830 32.600 -0.207 0.000 1.418 66 M HN 0.154 nan 8.290 nan 0.000 0.486 67 V N -0.176 119.585 119.914 -0.256 0.000 3.528 67 V HA 0.009 4.127 4.120 -0.003 0.000 0.294 67 V C 1.820 177.817 176.094 -0.162 0.000 1.404 67 V CA 0.831 63.020 62.300 -0.185 0.000 1.065 67 V CB 0.099 31.842 31.823 -0.134 0.000 0.904 67 V HN 0.495 nan 8.190 nan 0.000 0.435 68 S N -0.516 115.074 115.700 -0.183 0.000 2.603 68 S HA 0.402 4.870 4.470 -0.003 0.000 0.220 68 S C 0.803 175.341 174.600 -0.104 0.000 0.967 68 S CA 0.479 58.617 58.200 -0.102 0.000 0.920 68 S CB 0.504 63.690 63.200 -0.025 0.000 0.773 68 S HN 0.623 nan 8.310 nan 0.000 0.529 69 G N 0.543 109.239 108.800 -0.173 0.000 2.488 69 G HA2 0.552 4.510 3.960 -0.003 0.000 0.301 69 G HA3 0.552 4.510 3.960 -0.003 0.000 0.301 69 G C -3.607 171.111 174.900 -0.304 0.000 1.339 69 G CA -1.193 43.802 45.100 -0.176 0.000 0.803 69 G HN 0.063 nan 8.290 nan 0.000 0.482 70 P HA 0.546 nan 4.420 nan 0.000 0.272 70 P C -0.528 176.332 177.300 -0.735 0.000 1.230 70 P CA -0.191 62.427 63.100 -0.804 0.000 0.788 70 P CB 0.977 31.920 31.700 -1.262 0.000 0.949 71 I N 0.971 121.216 120.570 -0.542 0.000 2.730 71 I HA 0.403 4.571 4.170 -0.003 0.000 0.298 71 I C -0.375 175.758 176.117 0.028 0.000 1.089 71 I CA -0.893 60.307 61.300 -0.167 0.000 1.041 71 I CB 2.008 39.850 38.000 -0.263 0.000 1.235 71 I HN 0.109 nan 8.210 nan 0.000 0.423 72 I N 3.714 124.433 120.570 0.248 0.000 2.404 72 I HA 0.296 4.464 4.170 -0.003 0.000 0.293 72 I C -0.172 175.994 176.117 0.083 0.000 0.992 72 I CA -0.377 61.082 61.300 0.265 0.000 1.149 72 I CB 1.959 40.171 38.000 0.353 0.000 1.315 72 I HN 0.513 nan 8.210 nan 0.000 0.446 73 S N 7.085 122.857 115.700 0.119 0.000 2.462 73 S HA 0.803 5.271 4.470 -0.003 0.000 0.294 73 S C -0.662 174.105 174.600 0.277 0.000 1.144 73 S CA -0.656 57.547 58.200 0.005 0.000 1.088 73 S CB 1.258 64.368 63.200 -0.150 0.000 1.009 73 S HN 0.461 nan 8.310 nan 0.000 0.484 74 I N 2.292 122.960 120.570 0.164 0.000 2.533 74 I HA 0.356 4.524 4.170 -0.003 0.000 0.290 74 I C -1.027 175.014 176.117 -0.128 0.000 1.056 74 I CA -1.183 60.092 61.300 -0.042 0.000 1.057 74 I CB 2.366 40.153 38.000 -0.354 0.000 1.240 74 I HN 0.387 nan 8.210 nan 0.000 0.423 75 V N 6.366 126.081 119.914 -0.332 0.000 2.364 75 V HA 0.304 4.422 4.120 -0.003 0.000 0.272 75 V C -0.694 175.231 176.094 -0.282 0.000 1.036 75 V CA -0.334 61.796 62.300 -0.284 0.000 0.880 75 V CB 0.613 32.187 31.823 -0.415 0.000 0.991 75 V HN 0.435 nan 8.190 nan 0.000 0.460 76 Y N 3.074 123.349 120.300 -0.043 0.000 2.361 76 Y HA 0.539 5.087 4.550 -0.003 0.000 0.332 76 Y C 0.420 176.326 175.900 0.010 0.000 1.101 76 Y CA -0.395 57.697 58.100 -0.012 0.000 1.137 76 Y CB 1.727 40.154 38.460 -0.055 0.000 1.207 76 Y HN 0.601 nan 8.280 nan 0.000 0.463 77 E N 1.633 121.999 120.200 0.276 0.000 2.248 77 E HA 0.720 5.068 4.350 -0.003 0.000 0.267 77 E C -0.807 176.004 176.600 0.353 0.000 0.877 77 E CA -0.647 55.886 56.400 0.222 0.000 0.759 77 E CB 1.836 31.610 29.700 0.124 0.000 1.182 77 E HN 0.866 nan 8.360 nan 0.000 0.418 78 G N 1.355 110.370 108.800 0.359 0.000 2.322 78 G HA2 0.133 4.091 3.960 -0.003 0.000 0.295 78 G HA3 0.133 4.091 3.960 -0.003 0.000 0.295 78 G C -1.064 174.015 174.900 0.298 0.000 1.369 78 G CA -0.783 44.519 45.100 0.336 0.000 0.821 78 G HN 0.394 nan 8.290 nan 0.000 0.536 79 T N 0.980 115.628 114.554 0.158 0.000 2.867 79 T HA 0.339 4.687 4.350 -0.003 0.000 0.297 79 T C 0.627 175.463 174.700 0.226 0.000 0.989 79 T CA 1.739 63.917 62.100 0.130 0.000 1.159 79 T CB 0.639 69.530 68.868 0.039 0.000 0.928 79 T HN 1.114 nan 8.240 nan 0.000 0.538 80 D N 1.484 121.977 120.400 0.156 0.000 2.837 80 D HA -0.243 4.395 4.640 -0.003 0.000 0.230 80 D C 1.184 177.562 176.300 0.131 0.000 1.152 80 D CA 0.829 54.904 54.000 0.125 0.000 0.736 80 D CB -1.085 39.779 40.800 0.106 0.000 1.084 80 D HN 0.690 nan 8.370 nan 0.000 0.429 81 A N -0.280 122.616 122.820 0.126 0.000 1.908 81 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 81 A C 2.412 179.860 177.584 -0.226 0.000 1.181 81 A CA 1.621 53.579 52.037 -0.131 0.000 0.627 81 A CB -0.456 18.486 19.000 -0.096 0.000 0.818 81 A HN 0.540 nan 8.150 nan 0.000 0.445 82 I N -0.833 119.686 120.570 -0.086 0.000 2.099 82 I HA -0.247 3.921 4.170 -0.003 0.000 0.239 82 I C 2.883 178.950 176.117 -0.083 0.000 1.066 82 I CA 1.767 63.021 61.300 -0.077 0.000 1.324 82 I CB -0.360 37.626 38.000 -0.024 0.000 1.037 82 I HN 0.420 nan 8.210 nan 0.000 0.401 83 S N 0.385 116.059 115.700 -0.043 0.000 2.368 83 S HA -0.148 4.320 4.470 -0.003 0.000 0.224 83 S C 2.148 176.725 174.600 -0.038 0.000 1.029 83 S CA 1.161 59.344 58.200 -0.028 0.000 0.988 83 S CB -0.064 63.137 63.200 0.001 0.000 0.838 83 S HN 0.194 nan 8.310 nan 0.000 0.462 84 K N 1.133 121.515 120.400 -0.030 0.000 2.057 84 K HA 0.100 4.418 4.320 -0.003 0.000 0.206 84 K C 2.038 178.579 176.600 -0.098 0.000 1.050 84 K CA 1.191 57.486 56.287 0.013 0.000 0.935 84 K CB -0.714 31.925 32.500 0.232 0.000 0.715 84 K HN 0.495 nan 8.250 nan 0.000 0.439 85 I N 0.590 120.982 120.570 -0.298 0.000 2.439 85 I HA -0.187 3.981 4.170 -0.003 0.000 0.251 85 I C 2.574 178.586 176.117 -0.176 0.000 1.139 85 I CA 0.614 61.719 61.300 -0.326 0.000 1.438 85 I CB -0.132 37.563 38.000 -0.508 0.000 1.085 85 I HN 0.098 nan 8.210 nan 0.000 0.427 86 R N 0.824 121.241 120.500 -0.138 0.000 2.091 86 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 86 R C 2.378 178.643 176.300 -0.059 0.000 1.136 86 R CA 1.332 57.377 56.100 -0.091 0.000 0.959 86 R CB -0.316 29.943 30.300 -0.069 0.000 0.856 86 R HN 0.278 nan 8.270 nan 0.000 0.437 87 R N 0.396 120.869 120.500 -0.045 0.000 2.092 87 R HA -0.084 4.254 4.340 -0.003 0.000 0.231 87 R C 2.211 178.498 176.300 -0.022 0.000 1.119 87 R CA 0.701 56.787 56.100 -0.022 0.000 0.970 87 R CB -0.852 29.445 30.300 -0.005 0.000 0.864 87 R HN 0.137 nan 8.270 nan 0.000 0.440 88 L N 1.614 122.817 121.223 -0.034 0.000 2.046 88 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 88 L C 2.622 179.471 176.870 -0.035 0.000 1.077 88 L CA 1.695 56.516 54.840 -0.031 0.000 0.747 88 L CB -0.898 41.133 42.059 -0.046 0.000 0.896 88 L HN 0.253 nan 8.230 nan 0.000 0.432 89 Q N -0.684 119.086 119.800 -0.049 0.000 2.045 89 Q HA -0.094 4.244 4.340 -0.003 0.000 0.206 89 Q C 1.349 177.337 176.000 -0.019 0.000 0.991 89 Q CA 1.449 57.231 55.803 -0.035 0.000 0.851 89 Q CB -0.239 28.470 28.738 -0.048 0.000 0.911 89 Q HN 0.567 nan 8.270 nan 0.000 0.418 90 G N 1.045 109.834 108.800 -0.019 0.000 2.574 90 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.282 90 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.282 90 G C -0.322 174.575 174.900 -0.004 0.000 1.257 90 G CA 0.331 45.425 45.100 -0.010 0.000 0.956 90 G HN 0.844 nan 8.290 nan 0.000 0.560 91 N N -1.720 116.978 118.700 -0.003 0.000 2.853 91 N HA 0.542 5.280 4.740 -0.003 0.000 0.258 91 N C 1.013 176.520 175.510 -0.005 0.000 1.444 91 N CA -0.242 52.807 53.050 -0.002 0.000 0.837 91 N CB 0.407 38.894 38.487 -0.001 0.000 1.489 91 N HN 1.368 nan 8.380 nan 0.000 0.529 92 I N -2.401 118.163 120.570 -0.009 0.000 3.001 92 I HA 0.119 4.287 4.170 -0.003 0.000 0.268 92 I C 0.517 176.628 176.117 -0.011 0.000 1.267 92 I CA 0.764 62.056 61.300 -0.012 0.000 1.472 92 I CB -0.332 37.656 38.000 -0.020 0.000 1.089 92 I HN 0.361 nan 8.210 nan 0.000 0.468 93 L N 0.786 122.004 121.223 -0.008 0.000 2.509 93 L HA 0.159 4.497 4.340 -0.003 0.000 0.222 93 L C 0.275 177.142 176.870 -0.005 0.000 1.123 93 L CA 0.363 55.199 54.840 -0.007 0.000 0.856 93 L CB -0.126 41.930 42.059 -0.006 0.000 0.985 93 L HN 0.184 nan 8.230 nan 0.000 0.456 94 T N 1.065 115.617 114.554 -0.004 0.000 3.053 94 T HA 0.322 4.670 4.350 -0.003 0.000 0.363 94 T C -2.423 172.274 174.700 -0.004 0.000 1.239 94 T CA -1.329 60.769 62.100 -0.003 0.000 1.071 94 T CB 1.126 69.993 68.868 -0.003 0.000 1.089 94 T HN -0.188 nan 8.240 nan 0.000 0.527 95 P HA 0.301 nan 4.420 nan 0.000 0.267 95 P C 1.199 178.497 177.300 -0.003 0.000 1.200 95 P CA 0.879 63.977 63.100 -0.004 0.000 0.772 95 P CB 0.479 32.177 31.700 -0.003 0.000 0.855 96 G N 0.582 109.380 108.800 -0.003 0.000 2.279 96 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.223 96 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.223 96 G C 0.358 175.256 174.900 -0.003 0.000 1.015 96 G CA 0.294 45.393 45.100 -0.003 0.000 0.621 96 G HN 0.843 nan 8.290 nan 0.000 0.506 97 T N -0.828 113.723 114.554 -0.004 0.000 2.927 97 T HA 0.731 5.079 4.350 -0.003 0.000 0.281 97 T C 1.706 176.402 174.700 -0.007 0.000 0.998 97 T CA -0.113 61.984 62.100 -0.006 0.000 1.019 97 T CB 1.754 70.618 68.868 -0.007 0.000 1.061 97 T HN 0.243 nan 8.240 nan 0.000 0.518 98 I N 0.537 121.102 120.570 -0.009 0.000 2.118 98 I HA -0.196 3.972 4.170 -0.003 0.000 0.241 98 I C 3.091 179.207 176.117 -0.002 0.000 1.070 98 I CA 1.530 62.826 61.300 -0.006 0.000 1.327 98 I CB -0.327 37.668 38.000 -0.008 0.000 1.034 98 I HN 0.674 nan 8.210 nan 0.000 0.405 99 R N 0.412 120.911 120.500 -0.001 0.000 2.092 99 R HA -0.063 4.275 4.340 -0.003 0.000 0.231 99 R C 2.423 178.721 176.300 -0.003 0.000 1.119 99 R CA 1.242 57.343 56.100 0.001 0.000 0.970 99 R CB -0.657 29.645 30.300 0.003 0.000 0.864 99 R HN 0.472 nan 8.270 nan 0.000 0.440 100 G N 1.071 109.868 108.800 -0.004 0.000 2.422 100 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.218 100 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.218 100 G C 0.823 175.720 174.900 -0.005 0.000 1.146 100 G CA 0.931 46.028 45.100 -0.005 0.000 0.769 100 G HN 0.212 nan 8.290 nan 0.000 0.547 101 D N -0.202 120.195 120.400 -0.004 0.000 2.240 101 D HA 0.092 4.730 4.640 -0.003 0.000 0.206 101 D C 2.325 178.622 176.300 -0.004 0.000 0.963 101 D CA 0.522 54.520 54.000 -0.004 0.000 0.863 101 D CB 0.268 41.066 40.800 -0.004 0.000 0.973 101 D HN 0.364 nan 8.370 nan 0.000 0.501 102 L N -0.851 120.371 121.223 -0.003 0.000 2.840 102 L HA 0.412 4.750 4.340 -0.003 0.000 0.249 102 L C 0.628 177.498 176.870 -0.000 0.000 1.119 102 L CA -0.157 54.683 54.840 -0.001 0.000 0.930 102 L CB 0.660 42.719 42.059 0.000 0.000 1.295 102 L HN -0.178 nan 8.230 nan 0.000 0.534 103 A N 0.213 123.031 122.820 -0.003 0.000 2.337 103 A HA 0.661 4.979 4.320 -0.003 0.000 0.331 103 A C -0.356 177.218 177.584 -0.017 0.000 1.137 103 A CA -0.223 51.810 52.037 -0.008 0.000 0.807 103 A CB 1.124 20.122 19.000 -0.003 0.000 1.250 103 A HN 0.097 nan 8.150 nan 0.000 0.468 104 N N 0.193 118.876 118.700 -0.028 0.000 2.545 104 N HA 0.227 4.965 4.740 -0.003 0.000 0.283 104 N C -1.624 173.856 175.510 -0.051 0.000 1.596 104 N CA -0.058 52.972 53.050 -0.033 0.000 0.862 104 N CB 0.450 38.921 38.487 -0.026 0.000 1.422 104 N HN 0.737 nan 8.380 nan 0.000 0.489 105 D N -0.847 119.512 120.400 -0.067 0.000 2.661 105 D HA 0.287 4.925 4.640 -0.003 0.000 0.228 105 D C 0.480 176.714 176.300 -0.111 0.000 1.210 105 D CA -0.600 53.341 54.000 -0.099 0.000 0.826 105 D CB 1.565 42.282 40.800 -0.139 0.000 1.542 105 D HN 0.003 nan 8.370 nan 0.000 0.447 106 I N 1.897 122.391 120.570 -0.128 0.000 2.676 106 I HA 0.012 4.180 4.170 -0.003 0.000 0.259 106 I C 1.787 177.792 176.117 -0.187 0.000 1.194 106 I CA 0.895 62.111 61.300 -0.141 0.000 1.473 106 I CB 0.125 38.039 38.000 -0.144 0.000 1.096 106 I HN 0.373 nan 8.210 nan 0.000 0.443 107 R N 0.422 120.777 120.500 -0.242 0.000 2.215 107 R HA 0.132 4.470 4.340 -0.003 0.000 0.190 107 R C 0.234 176.270 176.300 -0.441 0.000 0.968 107 R CA -0.080 55.826 56.100 -0.323 0.000 1.122 107 R CB 0.265 30.336 30.300 -0.381 0.000 1.151 107 R HN 0.211 nan 8.270 nan 0.000 0.582 108 E N 2.597 122.472 120.200 -0.541 0.000 1.856 108 E HA 0.032 4.380 4.350 -0.003 0.000 0.263 108 E C -0.809 175.715 176.600 -0.127 0.000 1.137 108 E CA -0.154 55.939 56.400 -0.511 0.000 1.007 108 E CB 0.478 29.880 29.700 -0.497 0.000 1.117 108 E HN 0.394 nan 8.360 nan 0.000 0.438 109 N N 3.319 122.021 118.700 0.003 0.000 2.299 109 N HA 0.108 4.846 4.740 -0.003 0.000 0.246 109 N C 0.633 176.199 175.510 0.093 0.000 1.254 109 N CA -0.356 52.715 53.050 0.035 0.000 0.879 109 N CB 0.122 38.618 38.487 0.015 0.000 1.214 109 N HN 0.435 nan 8.380 nan 0.000 0.510 110 L N -1.728 119.586 121.223 0.151 0.000 3.570 110 L HA -0.261 4.077 4.340 -0.003 0.000 0.382 110 L C -0.037 176.905 176.870 0.120 0.000 0.698 110 L CA 1.648 56.566 54.840 0.129 0.000 2.990 110 L CB -1.034 41.066 42.059 0.069 0.000 0.731 110 L HN 0.456 nan 8.230 nan 0.000 0.725 111 I N -1.176 119.466 120.570 0.121 0.000 2.722 111 I HA 0.427 4.595 4.170 -0.003 0.000 0.292 111 I C -0.787 175.423 176.117 0.155 0.000 1.267 111 I CA -0.649 60.717 61.300 0.111 0.000 1.036 111 I CB 1.963 39.999 38.000 0.060 0.000 1.281 111 I HN 0.165 nan 8.210 nan 0.000 0.423 112 H N 6.524 125.638 119.070 0.075 0.000 2.469 112 H HA 0.861 5.415 4.556 -0.003 0.000 0.342 112 H C -1.317 174.059 175.328 0.081 0.000 1.115 112 H CA -0.209 55.903 56.048 0.107 0.000 1.204 112 H CB 1.821 31.666 29.762 0.140 0.000 1.492 112 H HN 0.717 nan 8.280 nan 0.000 0.499 113 A N 3.523 125.980 122.820 -0.605 0.000 2.393 113 A HA 0.476 4.794 4.320 -0.003 0.000 0.306 113 A C -0.503 176.732 177.584 -0.582 0.000 1.050 113 A CA -0.809 50.970 52.037 -0.430 0.000 0.724 113 A CB 1.188 20.068 19.000 -0.200 0.000 1.248 113 A HN 0.783 nan 8.150 nan 0.000 0.424 114 S N 1.221 116.781 115.700 -0.232 0.000 2.573 114 S HA 0.078 4.546 4.470 -0.003 0.000 0.297 114 S C 0.756 175.317 174.600 -0.064 0.000 1.280 114 S CA 0.805 58.982 58.200 -0.038 0.000 1.061 114 S CB 0.426 63.665 63.200 0.065 0.000 0.812 114 S HN 0.819 nan 8.310 nan 0.000 0.500 115 D N -0.062 120.332 120.400 -0.010 0.000 2.360 115 D HA 0.087 4.725 4.640 -0.003 0.000 0.210 115 D C 0.512 176.816 176.300 0.007 0.000 1.047 115 D CA 0.073 54.070 54.000 -0.004 0.000 0.854 115 D CB 0.040 40.856 40.800 0.027 0.000 0.936 115 D HN 0.431 nan 8.370 nan 0.000 0.514 116 S N -1.757 113.952 115.700 0.014 0.000 2.615 116 S HA 0.309 4.777 4.470 -0.003 0.000 0.269 116 S C 0.451 175.063 174.600 0.020 0.000 1.161 116 S CA -0.838 57.371 58.200 0.015 0.000 0.817 116 S CB 1.504 64.714 63.200 0.017 0.000 1.131 116 S HN -0.139 nan 8.310 nan 0.000 0.467 117 E N 0.537 120.748 120.200 0.019 0.000 2.058 117 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 117 E C 0.753 177.369 176.600 0.026 0.000 0.997 117 E CA 1.875 58.289 56.400 0.023 0.000 0.801 117 E CB -0.210 29.502 29.700 0.020 0.000 0.746 117 E HN 0.638 nan 8.360 nan 0.000 0.450 118 D N -0.140 120.273 120.400 0.022 0.000 2.084 118 D HA -0.141 4.497 4.640 -0.003 0.000 0.194 118 D C 2.226 178.541 176.300 0.024 0.000 0.990 118 D CA 1.710 55.722 54.000 0.020 0.000 0.826 118 D CB -0.374 40.434 40.800 0.012 0.000 0.971 118 D HN 0.119 nan 8.370 nan 0.000 0.453 119 S N 0.489 116.205 115.700 0.026 0.000 2.382 119 S HA -0.123 4.345 4.470 -0.003 0.000 0.228 119 S C 2.177 176.813 174.600 0.061 0.000 1.027 119 S CA 1.308 59.527 58.200 0.032 0.000 0.991 119 S CB -0.515 62.709 63.200 0.038 0.000 0.823 119 S HN 0.241 nan 8.310 nan 0.000 0.469 120 A N 1.813 124.673 122.820 0.067 0.000 1.865 120 A HA -0.008 4.310 4.320 -0.003 0.000 0.217 120 A C 2.480 180.121 177.584 0.096 0.000 1.191 120 A CA 1.909 53.999 52.037 0.089 0.000 0.623 120 A CB -1.398 17.639 19.000 0.063 0.000 0.826 120 A HN 0.471 nan 8.150 nan 0.000 0.444 121 V N 0.576 120.531 119.914 0.069 0.000 2.282 121 V HA -0.284 3.834 4.120 -0.003 0.000 0.249 121 V C 2.439 178.579 176.094 0.077 0.000 1.057 121 V CA 2.636 64.976 62.300 0.066 0.000 1.032 121 V CB -0.766 31.084 31.823 0.045 0.000 0.645 121 V HN 0.701 nan 8.190 nan 0.000 0.447 122 D N -0.385 120.051 120.400 0.060 0.000 2.123 122 D HA -0.145 4.493 4.640 -0.003 0.000 0.200 122 D C 2.195 178.541 176.300 0.077 0.000 0.976 122 D CA 1.380 55.407 54.000 0.046 0.000 0.831 122 D CB -0.043 40.763 40.800 0.010 0.000 0.974 122 D HN 0.567 nan 8.370 nan 0.000 0.469 123 E N -0.286 119.988 120.200 0.122 0.000 2.072 123 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 123 E C 2.369 179.214 176.600 0.409 0.000 0.985 123 E CA 0.531 57.086 56.400 0.257 0.000 0.801 123 E CB 0.016 29.886 29.700 0.283 0.000 0.750 123 E HN 0.371 nan 8.360 nan 0.000 0.452 124 I N 1.331 122.096 120.570 0.324 0.000 2.208 124 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 124 I C 2.596 178.926 176.117 0.355 0.000 1.097 124 I CA 1.409 62.939 61.300 0.383 0.000 1.363 124 I CB -0.342 37.795 38.000 0.228 0.000 1.051 124 I HN 0.139 nan 8.210 nan 0.000 0.413 125 S N 0.684 116.508 115.700 0.206 0.000 2.428 125 S HA -0.050 4.418 4.470 -0.003 0.000 0.230 125 S C 1.933 176.575 174.600 0.070 0.000 1.014 125 S CA 0.588 58.869 58.200 0.136 0.000 0.957 125 S CB -0.638 62.608 63.200 0.077 0.000 0.784 125 S HN 0.404 nan 8.310 nan 0.000 0.499 126 I N -0.334 120.247 120.570 0.017 0.000 2.163 126 I HA -0.082 4.086 4.170 -0.003 0.000 0.240 126 I C 2.209 178.116 176.117 -0.350 0.000 1.081 126 I CA 1.446 62.606 61.300 -0.233 0.000 1.353 126 I CB -0.288 37.478 38.000 -0.389 0.000 1.054 126 I HN 0.350 nan 8.210 nan 0.000 0.407 127 W N -0.569 120.734 121.300 0.005 0.000 2.737 127 W HA 0.093 4.753 4.660 0.001 0.000 0.262 127 W C 0.493 176.752 176.519 -0.434 0.000 1.282 127 W CA -0.058 57.176 57.345 -0.185 0.000 1.386 127 W CB 0.101 29.451 29.460 -0.183 0.000 1.099 127 W HN -0.117 nan 8.180 nan 0.000 0.621 128 F N 0.849 120.977 119.950 0.297 0.000 2.584 128 F HA 0.297 4.821 4.527 -0.004 0.000 0.328 128 F C -1.646 174.226 175.800 0.120 0.000 1.407 128 F CA -2.150 55.972 58.000 0.203 0.000 1.145 128 F CB 0.539 39.647 39.000 0.179 0.000 1.440 128 F HN -0.274 nan 8.300 nan 0.000 0.580 129 P HA -0.151 nan 4.420 nan 0.000 0.219 129 P C 0.284 177.649 177.300 0.109 0.000 1.150 129 P CA 1.086 64.251 63.100 0.109 0.000 0.814 129 P CB 0.065 31.792 31.700 0.046 0.000 0.787 130 E N 0.665 120.939 120.200 0.123 0.000 3.187 130 E HA 0.185 4.533 4.350 -0.003 0.000 0.297 130 E C -0.043 176.627 176.600 0.117 0.000 1.515 130 E CA 0.089 56.552 56.400 0.105 0.000 1.641 130 E CB -1.370 28.388 29.700 0.095 0.000 1.314 130 E HN 0.097 nan 8.360 nan 0.000 0.462 131 T N 0.000 114.620 114.554 0.110 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.157 62.100 0.095 0.000 1.349 131 T CB 0.000 68.942 68.868 0.123 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658