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 2c2m_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIETD 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 30 G N -0.158 108.640 108.800 -0.003 0.000 2.631 30 G HA2 0.503 4.463 3.960 0.000 0.000 0.271 30 G HA3 0.503 4.463 3.960 0.000 0.000 0.271 30 G C -0.311 174.587 174.900 -0.003 0.000 1.302 30 G CA -0.733 44.365 45.100 -0.003 0.000 1.002 30 G HN 0.669 nan 8.290 nan 0.000 0.519 31 I N -0.009 120.559 120.570 -0.003 0.000 2.683 31 I HA 0.136 4.307 4.170 0.000 0.000 0.286 31 I C 0.913 177.028 176.117 -0.004 0.000 1.175 31 I CA 0.865 62.163 61.300 -0.003 0.000 1.429 31 I CB 1.259 39.257 38.000 -0.003 0.000 1.371 31 I HN 0.211 nan 8.210 nan 0.000 0.569 32 S N 6.134 121.831 115.700 -0.004 0.000 2.456 32 S HA 0.549 5.019 4.470 0.000 0.000 0.316 32 S C 0.806 175.403 174.600 -0.006 0.000 1.089 32 S CA -0.725 57.472 58.200 -0.005 0.000 1.101 32 S CB 0.590 63.788 63.200 -0.004 0.000 0.995 32 S HN 0.577 nan 8.310 nan 0.000 0.468 33 L N 2.876 124.095 121.223 -0.007 0.000 2.286 33 L HA 0.332 4.672 4.340 0.000 0.000 0.203 33 L C 0.521 177.382 176.870 -0.016 0.000 1.068 33 L CA 0.213 55.047 54.840 -0.011 0.000 0.811 33 L CB -0.443 41.609 42.059 -0.011 0.000 0.989 33 L HN 0.723 nan 8.230 nan 0.000 0.467 34 D N 0.406 120.796 120.400 -0.016 0.000 2.716 34 D HA -0.171 4.470 4.640 0.000 0.000 0.239 34 D C 0.557 176.829 176.300 -0.048 0.000 1.125 34 D CA 0.272 54.258 54.000 -0.023 0.000 0.681 34 D CB -0.699 40.092 40.800 -0.016 0.000 1.070 34 D HN 0.209 nan 8.370 nan 0.000 0.432 35 N N -0.719 117.952 118.700 -0.048 0.000 2.299 35 N HA 0.061 4.801 4.740 0.000 0.000 0.187 35 N C -0.048 175.399 175.510 -0.104 0.000 1.099 35 N CA 0.687 53.695 53.050 -0.070 0.000 0.867 35 N CB 0.578 39.039 38.487 -0.043 0.000 0.974 35 N HN 0.449 nan 8.380 nan 0.000 0.477 36 S N -0.647 115.001 115.700 -0.086 0.000 2.548 36 S HA 0.460 4.930 4.470 0.000 0.000 0.286 36 S C -0.700 173.876 174.600 -0.040 0.000 1.098 36 S CA -0.821 57.331 58.200 -0.080 0.000 0.930 36 S CB 1.224 64.427 63.200 0.006 0.000 1.070 36 S HN -0.018 nan 8.310 nan 0.000 0.480 37 Y N 1.840 122.176 120.300 0.059 0.000 2.702 37 Y HA 0.168 4.718 4.550 0.000 0.000 0.336 37 Y C 1.201 177.157 175.900 0.092 0.000 1.235 37 Y CA 0.222 58.371 58.100 0.081 0.000 1.492 37 Y CB 0.554 39.067 38.460 0.088 0.000 1.308 37 Y HN 0.723 nan 8.280 nan 0.000 0.589 38 K N 3.861 124.446 120.400 0.309 0.000 2.363 38 K HA 0.075 4.395 4.320 0.000 0.000 0.289 38 K C -0.155 176.615 176.600 0.283 0.000 1.063 38 K CA -0.078 56.339 56.287 0.217 0.000 0.967 38 K CB 0.102 32.707 32.500 0.175 0.000 0.987 38 K HN 0.663 nan 8.250 nan 0.000 0.473 39 M N 3.655 123.368 119.600 0.189 0.000 2.576 39 M HA 0.032 4.512 4.480 0.000 0.000 0.322 39 M C -0.272 176.103 176.300 0.125 0.000 1.184 39 M CA 0.046 55.452 55.300 0.177 0.000 0.967 39 M CB 0.269 32.947 32.600 0.130 0.000 1.372 39 M HN 0.562 nan 8.290 nan 0.000 0.509 40 D N -0.893 119.556 120.400 0.082 0.000 2.525 40 D HA 0.055 4.695 4.640 0.000 0.000 0.229 40 D C -0.027 176.269 176.300 -0.007 0.000 1.202 40 D CA -0.313 53.697 54.000 0.016 0.000 0.828 40 D CB -0.473 40.310 40.800 -0.029 0.000 1.008 40 D HN 0.076 nan 8.370 nan 0.000 0.493 41 Y N 0.802 121.102 120.300 -0.000 0.000 2.296 41 Y HA 0.190 4.740 4.550 -0.000 0.000 0.343 41 Y C -0.795 175.097 175.900 -0.013 0.000 1.292 41 Y CA -1.608 56.493 58.100 0.001 0.000 1.490 41 Y CB 0.020 38.485 38.460 0.007 0.000 1.359 41 Y HN -0.140 nan 8.280 nan 0.000 0.599 42 P HA -0.160 nan 4.420 nan 0.000 0.216 42 P C -0.806 176.524 177.300 0.050 0.000 1.150 42 P CA 1.708 64.854 63.100 0.076 0.000 0.843 42 P CB 0.276 32.019 31.700 0.072 0.000 0.787 43 E N -2.097 118.138 120.200 0.058 0.000 2.238 43 E HA 0.251 4.601 4.350 0.000 0.000 0.267 43 E C 0.701 177.264 176.600 -0.062 0.000 0.887 43 E CA -0.715 55.678 56.400 -0.011 0.000 0.769 43 E CB 1.189 30.884 29.700 -0.010 0.000 1.187 43 E HN -0.173 nan 8.360 nan 0.000 0.416 44 M N 0.965 120.448 119.600 -0.195 0.000 2.229 44 M HA 0.076 4.556 4.480 0.000 0.000 0.264 44 M C 0.894 176.957 176.300 -0.395 0.000 1.063 44 M CA 1.353 56.408 55.300 -0.409 0.000 1.114 44 M CB -0.889 31.208 32.600 -0.838 0.000 1.387 44 M HN 0.839 nan 8.290 nan 0.000 0.420 45 G N -0.281 108.377 108.800 -0.236 0.000 2.343 45 G HA2 0.017 3.977 3.960 0.000 0.000 0.465 45 G HA3 0.017 3.977 3.960 0.000 0.000 0.465 45 G C -1.181 173.814 174.900 0.157 0.000 1.282 45 G CA -1.026 44.085 45.100 0.018 0.000 0.996 45 G HN 0.230 nan 8.290 nan 0.000 0.521 46 L N -0.780 120.592 121.223 0.248 0.000 2.399 46 L HA 0.628 4.968 4.340 0.000 0.000 0.266 46 L C 0.506 177.346 176.870 -0.049 0.000 1.114 46 L CA -0.704 54.240 54.840 0.174 0.000 0.804 46 L CB 1.669 43.902 42.059 0.290 0.000 1.146 46 L HN 0.754 nan 8.230 nan 0.000 0.451 47 C N 4.652 123.859 119.300 -0.155 0.000 2.534 47 C HA 0.501 4.961 4.460 0.000 0.000 0.309 47 C C -0.058 174.717 174.990 -0.360 0.000 1.072 47 C CA -0.578 58.148 59.018 -0.487 0.000 1.441 47 C CB -0.964 26.434 27.740 -0.569 0.000 1.906 47 C HN 0.650 nan 8.230 nan 0.000 0.429 48 I N 6.906 127.237 120.570 -0.399 0.000 2.337 48 I HA 0.353 4.524 4.170 0.000 0.000 0.291 48 I C -0.190 175.794 176.117 -0.222 0.000 1.046 48 I CA -0.001 61.178 61.300 -0.202 0.000 1.324 48 I CB 0.691 38.656 38.000 -0.058 0.000 1.409 48 I HN 0.400 nan 8.210 nan 0.000 0.494 49 I N 7.946 128.427 120.570 -0.148 0.000 2.330 49 I HA 0.364 4.534 4.170 0.000 0.000 0.289 49 I C 0.116 176.197 176.117 -0.060 0.000 1.001 49 I CA -0.625 60.602 61.300 -0.122 0.000 1.193 49 I CB 1.174 39.112 38.000 -0.103 0.000 1.345 49 I HN 0.424 nan 8.210 nan 0.000 0.461 50 I N 5.839 126.385 120.570 -0.041 0.000 2.330 50 I HA 0.202 4.372 4.170 0.000 0.000 0.286 50 I C 0.113 176.221 176.117 -0.016 0.000 1.025 50 I CA -0.407 60.885 61.300 -0.013 0.000 1.197 50 I CB 0.770 38.780 38.000 0.018 0.000 1.358 50 I HN 0.470 nan 8.210 nan 0.000 0.467 51 N N 5.780 124.463 118.700 -0.028 0.000 2.589 51 N HA 0.216 4.956 4.740 0.000 0.000 0.232 51 N C -0.909 174.563 175.510 -0.064 0.000 1.015 51 N CA -0.371 52.659 53.050 -0.033 0.000 0.931 51 N CB 0.452 38.921 38.487 -0.030 0.000 1.150 51 N HN 0.332 nan 8.380 nan 0.000 0.512 52 N N 2.514 121.171 118.700 -0.072 0.000 2.485 52 N HA 0.154 4.894 4.740 0.000 0.000 0.243 52 N C 0.448 175.841 175.510 -0.195 0.000 0.987 52 N CA -0.169 52.756 53.050 -0.209 0.000 0.940 52 N CB 1.646 39.995 38.487 -0.229 0.000 1.122 52 N HN 0.594 nan 8.380 nan 0.000 0.509 53 K N 1.643 121.915 120.400 -0.214 0.000 2.306 53 K HA 0.224 4.544 4.320 0.000 0.000 0.200 53 K C -0.379 176.198 176.600 -0.038 0.000 1.083 53 K CA 0.330 56.578 56.287 -0.064 0.000 0.959 53 K CB 0.436 32.917 32.500 -0.032 0.000 0.994 53 K HN 0.350 nan 8.250 nan 0.000 0.492 54 N N 0.770 119.355 118.700 -0.192 0.000 2.408 54 N HA 0.225 4.965 4.740 0.000 0.000 0.280 54 N C -1.296 174.058 175.510 -0.261 0.000 1.002 54 N CA -0.203 52.807 53.050 -0.068 0.000 0.907 54 N CB 1.198 39.675 38.487 -0.018 0.000 1.161 54 N HN -0.066 nan 8.380 nan 0.000 0.488 55 F N 0.060 120.067 119.950 0.096 0.000 2.507 55 F HA 0.313 4.840 4.527 0.000 0.000 0.327 55 F C 1.211 177.127 175.800 0.192 0.000 1.068 55 F CA -0.760 57.309 58.000 0.114 0.000 0.965 55 F CB 0.864 39.918 39.000 0.089 0.000 1.192 55 F HN 0.268 nan 8.300 nan 0.000 0.476 56 H N 1.903 121.087 119.070 0.189 0.000 2.964 56 H HA -0.014 4.542 4.556 -0.000 0.000 0.328 56 H C 1.216 176.610 175.328 0.110 0.000 1.030 56 H CA -0.034 56.083 56.048 0.115 0.000 1.445 56 H CB 1.106 30.924 29.762 0.094 0.000 1.449 56 H HN 0.662 nan 8.280 nan 0.000 0.581 57 K N 2.292 122.796 120.400 0.173 0.000 2.113 57 K HA -0.220 4.100 4.320 0.000 0.000 0.208 57 K C 2.015 178.670 176.600 0.092 0.000 1.047 57 K CA 1.782 58.130 56.287 0.103 0.000 0.928 57 K CB -0.047 32.486 32.500 0.055 0.000 0.716 57 K HN 0.670 nan 8.250 nan 0.000 0.446 58 S N -0.191 115.576 115.700 0.111 0.000 2.440 58 S HA -0.155 4.315 4.470 0.000 0.000 0.238 58 S C 1.913 176.562 174.600 0.081 0.000 1.010 58 S CA 1.666 59.921 58.200 0.091 0.000 0.972 58 S CB -0.821 62.443 63.200 0.107 0.000 0.774 58 S HN 0.586 nan 8.310 nan 0.000 0.501 59 T N -2.665 111.950 114.554 0.101 0.000 3.043 59 T HA 0.416 4.766 4.350 0.000 0.000 0.263 59 T C 1.791 176.476 174.700 -0.026 0.000 1.094 59 T CA 0.880 63.009 62.100 0.048 0.000 1.127 59 T CB -0.669 68.241 68.868 0.069 0.000 0.905 59 T HN 1.219 nan 8.240 nan 0.000 0.490 60 G N 1.604 110.399 108.800 -0.009 0.000 2.159 60 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 60 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 60 G C 0.094 174.921 174.900 -0.121 0.000 0.977 60 G CA 0.339 45.407 45.100 -0.053 0.000 0.652 60 G HN 0.594 nan 8.290 nan 0.000 0.531 61 M N 1.659 121.167 119.600 -0.152 0.000 2.250 61 M HA 0.435 4.915 4.480 0.000 0.000 0.344 61 M C 1.163 177.397 176.300 -0.110 0.000 1.150 61 M CA 0.347 55.458 55.300 -0.315 0.000 1.147 61 M CB 0.868 33.122 32.600 -0.576 0.000 1.498 61 M HN 0.395 nan 8.290 nan 0.000 0.461 62 T N -0.969 113.518 114.554 -0.113 0.000 2.912 62 T HA 0.476 4.826 4.350 0.000 0.000 0.280 62 T C 0.317 175.163 174.700 0.242 0.000 0.989 62 T CA -1.029 61.107 62.100 0.060 0.000 0.995 62 T CB 1.119 69.996 68.868 0.016 0.000 1.077 62 T HN 0.728 nan 8.240 nan 0.000 0.531 63 S N 0.516 116.349 115.700 0.220 0.000 2.585 63 S HA 0.323 4.794 4.470 0.000 0.000 0.273 63 S C -0.010 174.701 174.600 0.184 0.000 1.339 63 S CA -0.992 57.361 58.200 0.254 0.000 1.028 63 S CB 0.133 63.425 63.200 0.153 0.000 0.906 63 S HN 0.732 nan 8.310 nan 0.000 0.528 64 R N 1.530 122.122 120.500 0.153 0.000 3.070 64 R HA 0.275 4.615 4.340 0.000 0.000 0.252 64 R C -0.024 176.306 176.300 0.049 0.000 1.370 64 R CA -0.141 55.996 56.100 0.062 0.000 1.482 64 R CB 0.649 30.944 30.300 -0.009 0.000 1.220 64 R HN 0.694 nan 8.270 nan 0.000 0.622 65 S N 0.457 116.187 115.700 0.051 0.000 2.558 65 S HA 0.168 4.638 4.470 0.000 0.000 0.293 65 S C 1.467 176.082 174.600 0.026 0.000 1.292 65 S CA 1.422 59.644 58.200 0.036 0.000 1.063 65 S CB 0.450 63.671 63.200 0.034 0.000 0.831 65 S HN 0.903 nan 8.310 nan 0.000 0.499 66 G N 3.224 112.036 108.800 0.020 0.000 2.195 66 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 66 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 66 G C 0.965 175.872 174.900 0.013 0.000 0.984 66 G CA 0.849 45.958 45.100 0.015 0.000 0.633 66 G HN 0.887 nan 8.290 nan 0.000 0.525 67 T N 0.199 114.760 114.554 0.013 0.000 2.915 67 T HA -0.013 4.338 4.350 0.000 0.000 0.269 67 T C 1.978 176.680 174.700 0.004 0.000 1.071 67 T CA 2.058 64.163 62.100 0.008 0.000 1.132 67 T CB -0.322 68.550 68.868 0.006 0.000 0.878 67 T HN 0.355 nan 8.240 nan 0.000 0.479 68 D N 0.617 121.019 120.400 0.003 0.000 2.218 68 D HA -0.045 4.595 4.640 0.000 0.000 0.204 68 D C 2.136 178.439 176.300 0.004 0.000 0.976 68 D CA 0.653 54.654 54.000 0.001 0.000 0.853 68 D CB -0.301 40.500 40.800 0.001 0.000 0.939 68 D HN 0.326 nan 8.370 nan 0.000 0.481 69 V N 1.269 121.187 119.914 0.006 0.000 2.358 69 V HA -0.194 3.926 4.120 0.000 0.000 0.246 69 V C 1.878 177.977 176.094 0.008 0.000 1.047 69 V CA 1.551 63.855 62.300 0.007 0.000 1.035 69 V CB -0.326 31.501 31.823 0.007 0.000 0.658 69 V HN 0.033 nan 8.190 nan 0.000 0.452 70 D N 0.584 120.989 120.400 0.009 0.000 2.097 70 D HA -0.108 4.532 4.640 0.000 0.000 0.195 70 D C 2.268 178.575 176.300 0.013 0.000 0.989 70 D CA 1.697 55.704 54.000 0.012 0.000 0.827 70 D CB -0.435 40.372 40.800 0.012 0.000 0.966 70 D HN 0.395 nan 8.370 nan 0.000 0.456 71 A N 0.949 123.773 122.820 0.006 0.000 1.908 71 A HA -0.120 4.200 4.320 0.000 0.000 0.218 71 A C 2.292 179.882 177.584 0.010 0.000 1.181 71 A CA 2.551 54.590 52.037 0.002 0.000 0.627 71 A CB -0.816 18.180 19.000 -0.006 0.000 0.818 71 A HN 0.250 nan 8.150 nan 0.000 0.445 72 A N -0.223 122.603 122.820 0.010 0.000 1.930 72 A HA -0.173 4.147 4.320 0.000 0.000 0.217 72 A C 2.028 179.623 177.584 0.019 0.000 1.175 72 A CA 1.876 53.920 52.037 0.013 0.000 0.627 72 A CB -0.618 18.387 19.000 0.008 0.000 0.815 72 A HN 0.549 nan 8.150 nan 0.000 0.443 73 N N 0.278 118.988 118.700 0.017 0.000 2.120 73 N HA -0.081 4.659 4.740 0.000 0.000 0.188 73 N C 1.598 177.129 175.510 0.034 0.000 1.024 73 N CA 1.463 54.522 53.050 0.016 0.000 0.852 73 N CB -0.426 38.067 38.487 0.010 0.000 1.003 73 N HN 0.489 nan 8.380 nan 0.000 0.424 74 L N 0.336 121.595 121.223 0.061 0.000 2.017 74 L HA -0.092 4.248 4.340 0.000 0.000 0.208 74 L C 2.681 179.657 176.870 0.177 0.000 1.073 74 L CA 1.067 55.994 54.840 0.145 0.000 0.745 74 L CB -0.387 41.739 42.059 0.111 0.000 0.894 74 L HN 0.188 nan 8.230 nan 0.000 0.432 75 R N 0.268 120.822 120.500 0.090 0.000 2.083 75 R HA -0.259 4.081 4.340 0.000 0.000 0.237 75 R C 2.262 178.613 176.300 0.084 0.000 1.137 75 R CA 2.018 58.166 56.100 0.079 0.000 0.951 75 R CB -0.103 30.219 30.300 0.038 0.000 0.851 75 R HN 0.224 nan 8.270 nan 0.000 0.434 76 E N -0.395 119.836 120.200 0.052 0.000 2.072 76 E HA -0.115 4.235 4.350 0.000 0.000 0.191 76 E C 1.657 178.266 176.600 0.015 0.000 0.985 76 E CA 2.191 58.609 56.400 0.030 0.000 0.801 76 E CB -0.247 29.460 29.700 0.012 0.000 0.750 76 E HN 0.316 nan 8.360 nan 0.000 0.452 77 T N -0.146 114.402 114.554 -0.010 0.000 2.674 77 T HA -0.126 4.224 4.350 0.000 0.000 0.265 77 T C 1.393 175.984 174.700 -0.182 0.000 1.039 77 T CA 1.570 63.595 62.100 -0.126 0.000 1.150 77 T CB -0.499 68.239 68.868 -0.216 0.000 0.864 77 T HN 0.158 nan 8.240 nan 0.000 0.427 78 F N 1.039 120.969 119.950 -0.033 0.000 2.502 78 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 78 F C 2.450 178.301 175.800 0.086 0.000 1.111 78 F CA 0.282 58.275 58.000 -0.011 0.000 1.445 78 F CB -0.245 38.670 39.000 -0.142 0.000 1.081 78 F HN -0.018 nan 8.300 nan 0.000 0.558 79 R N 0.597 121.204 120.500 0.180 0.000 2.075 79 R HA -0.132 4.209 4.340 0.000 0.000 0.232 79 R C 1.717 178.072 176.300 0.092 0.000 1.126 79 R CA 1.544 57.721 56.100 0.128 0.000 0.963 79 R CB -0.252 30.094 30.300 0.077 0.000 0.858 79 R HN 0.143 nan 8.270 nan 0.000 0.435 80 N N 0.627 119.358 118.700 0.051 0.000 2.550 80 N HA -0.073 4.667 4.740 0.000 0.000 0.186 80 N C 1.112 176.642 175.510 0.033 0.000 1.110 80 N CA 0.694 53.758 53.050 0.023 0.000 0.912 80 N CB 0.192 38.673 38.487 -0.009 0.000 0.968 80 N HN 0.334 nan 8.380 nan 0.000 0.448 81 L N 0.508 121.781 121.223 0.083 0.000 2.607 81 L HA 0.146 4.486 4.340 0.000 0.000 0.228 81 L C 0.113 177.065 176.870 0.138 0.000 1.123 81 L CA 0.001 54.920 54.840 0.133 0.000 0.890 81 L CB 0.130 42.318 42.059 0.215 0.000 1.103 81 L HN -0.105 nan 8.230 nan 0.000 0.468 82 K N -1.806 118.657 120.400 0.105 0.000 3.291 82 K HA -0.206 4.114 4.320 0.000 0.000 0.290 82 K C -0.702 175.884 176.600 -0.024 0.000 1.235 82 K CA 0.807 57.108 56.287 0.024 0.000 0.848 82 K CB -2.673 29.804 32.500 -0.039 0.000 1.295 82 K HN 0.206 nan 8.250 nan 0.000 0.497 83 Y N 1.246 121.592 120.300 0.076 0.000 2.307 83 Y HA 0.214 4.764 4.550 -0.000 0.000 0.324 83 Y C 1.278 177.197 175.900 0.032 0.000 1.238 83 Y CA -0.414 57.722 58.100 0.060 0.000 1.280 83 Y CB 0.813 39.327 38.460 0.090 0.000 1.248 83 Y HN 0.040 nan 8.280 nan 0.000 0.508 84 E N 2.506 122.796 120.200 0.150 0.000 1.932 84 E HA 0.269 4.619 4.350 0.000 0.000 0.275 84 E C -1.381 175.268 176.600 0.081 0.000 1.159 84 E CA -0.322 56.131 56.400 0.089 0.000 0.905 84 E CB 0.261 29.997 29.700 0.060 0.000 1.059 84 E HN 0.388 nan 8.360 nan 0.000 0.400 85 V N 5.828 125.782 119.914 0.067 0.000 2.461 85 V HA 0.282 4.402 4.120 0.000 0.000 0.275 85 V C 0.322 176.417 176.094 0.003 0.000 1.047 85 V CA -0.175 62.135 62.300 0.016 0.000 0.955 85 V CB 0.999 32.842 31.823 0.032 0.000 0.988 85 V HN 0.611 nan 8.190 nan 0.000 0.471 86 R N 3.639 124.127 120.500 -0.021 0.000 2.476 86 R HA 0.424 4.764 4.340 0.000 0.000 0.305 86 R C -0.755 175.530 176.300 -0.026 0.000 0.965 86 R CA -0.639 55.455 56.100 -0.009 0.000 0.867 86 R CB 1.757 32.062 30.300 0.008 0.000 1.176 86 R HN 0.757 nan 8.270 nan 0.000 0.447 87 N N 1.406 120.095 118.700 -0.017 0.000 2.456 87 N HA 0.284 5.024 4.740 0.000 0.000 0.296 87 N C -1.184 174.317 175.510 -0.015 0.000 1.102 87 N CA -0.462 52.574 53.050 -0.023 0.000 0.924 87 N CB 0.968 39.444 38.487 -0.018 0.000 1.186 87 N HN 0.174 nan 8.380 nan 0.000 0.492 88 K N 2.004 122.393 120.400 -0.018 0.000 2.482 88 K HA 0.415 4.735 4.320 0.000 0.000 0.251 88 K C -1.404 175.181 176.600 -0.025 0.000 0.936 88 K CA -0.749 55.529 56.287 -0.015 0.000 0.791 88 K CB 1.486 33.983 32.500 -0.006 0.000 1.213 88 K HN 0.642 nan 8.250 nan 0.000 0.428 89 N N 1.759 120.441 118.700 -0.029 0.000 2.361 89 N HA 0.201 4.941 4.740 0.000 0.000 0.302 89 N C -1.126 174.346 175.510 -0.063 0.000 1.074 89 N CA -0.393 52.629 53.050 -0.046 0.000 0.850 89 N CB 1.116 39.580 38.487 -0.039 0.000 1.228 89 N HN 0.454 nan 8.380 nan 0.000 0.491 90 D N 0.920 121.254 120.400 -0.111 0.000 3.003 90 D HA -0.183 4.457 4.640 0.000 0.000 0.223 90 D C -0.492 175.745 176.300 -0.105 0.000 1.204 90 D CA 0.880 54.783 54.000 -0.160 0.000 0.828 90 D CB -0.745 39.977 40.800 -0.129 0.000 0.918 90 D HN 0.381 nan 8.370 nan 0.000 0.401 91 L N 0.574 121.740 121.223 -0.095 0.000 2.322 91 L HA 0.382 4.722 4.340 0.000 0.000 0.279 91 L C 1.614 178.449 176.870 -0.058 0.000 1.036 91 L CA -0.789 54.022 54.840 -0.048 0.000 0.807 91 L CB 1.514 43.564 42.059 -0.016 0.000 1.226 91 L HN 0.171 nan 8.230 nan 0.000 0.433 92 T N -1.393 113.138 114.554 -0.037 0.000 2.754 92 T HA 0.149 4.499 4.350 0.000 0.000 0.286 92 T C 1.275 175.974 174.700 -0.000 0.000 0.997 92 T CA -0.571 61.499 62.100 -0.050 0.000 0.982 92 T CB 0.729 69.586 68.868 -0.019 0.000 1.027 92 T HN 0.771 nan 8.240 nan 0.000 0.529 93 R N 0.581 121.090 120.500 0.015 0.000 2.096 93 R HA -0.125 4.215 4.340 0.000 0.000 0.235 93 R C 1.652 177.977 176.300 0.041 0.000 1.127 93 R CA 1.573 57.696 56.100 0.038 0.000 0.968 93 R CB -0.617 29.707 30.300 0.041 0.000 0.861 93 R HN 0.649 nan 8.270 nan 0.000 0.440 94 E N 1.406 121.627 120.200 0.035 0.000 2.072 94 E HA -0.133 4.217 4.350 0.000 0.000 0.191 94 E C 1.885 178.505 176.600 0.033 0.000 0.985 94 E CA 1.668 58.091 56.400 0.037 0.000 0.801 94 E CB -0.071 29.649 29.700 0.034 0.000 0.750 94 E HN 0.545 nan 8.360 nan 0.000 0.452 95 E N 0.179 120.394 120.200 0.026 0.000 2.106 95 E HA -0.130 4.220 4.350 0.000 0.000 0.192 95 E C 2.073 178.689 176.600 0.026 0.000 0.984 95 E CA 0.708 57.120 56.400 0.019 0.000 0.806 95 E CB -0.124 29.584 29.700 0.014 0.000 0.750 95 E HN 0.270 nan 8.360 nan 0.000 0.458 96 I N 0.617 121.212 120.570 0.041 0.000 2.179 96 I HA -0.258 3.912 4.170 0.000 0.000 0.242 96 I C 2.336 178.504 176.117 0.085 0.000 1.088 96 I CA 0.863 62.203 61.300 0.066 0.000 1.357 96 I CB -0.205 37.841 38.000 0.077 0.000 1.051 96 I HN -0.004 nan 8.210 nan 0.000 0.409 97 V N 0.621 120.591 119.914 0.093 0.000 2.343 97 V HA -0.297 3.823 4.120 0.000 0.000 0.247 97 V C 2.479 178.566 176.094 -0.011 0.000 1.051 97 V CA 2.047 64.427 62.300 0.134 0.000 1.036 97 V CB -0.648 31.272 31.823 0.162 0.000 0.654 97 V HN 0.483 nan 8.190 nan 0.000 0.451 98 E N -0.137 120.050 120.200 -0.021 0.000 2.077 98 E HA -0.253 4.097 4.350 0.000 0.000 0.193 98 E C 2.215 178.749 176.600 -0.109 0.000 0.989 98 E CA 1.497 57.850 56.400 -0.077 0.000 0.800 98 E CB -0.107 29.573 29.700 -0.033 0.000 0.746 98 E HN 0.441 nan 8.360 nan 0.000 0.452 99 L N 0.777 121.973 121.223 -0.045 0.000 1.989 99 L HA -0.217 4.123 4.340 0.000 0.000 0.211 99 L C 2.270 179.124 176.870 -0.027 0.000 1.071 99 L CA 1.809 56.639 54.840 -0.016 0.000 0.749 99 L CB -0.478 41.601 42.059 0.033 0.000 0.890 99 L HN 0.201 nan 8.230 nan 0.000 0.431 100 M N -0.723 118.867 119.600 -0.017 0.000 2.117 100 M HA -0.191 4.289 4.480 0.000 0.000 0.262 100 M C 2.485 178.505 176.300 -0.467 0.000 1.065 100 M CA 1.695 57.007 55.300 0.018 0.000 1.114 100 M CB -1.317 31.430 32.600 0.246 0.000 1.361 100 M HN 0.352 nan 8.290 nan 0.000 0.408 101 R N 0.540 120.495 120.500 -0.908 0.000 2.073 101 R HA -0.175 4.165 4.340 0.000 0.000 0.234 101 R C 1.692 177.671 176.300 -0.535 0.000 1.134 101 R CA 1.965 57.342 56.100 -1.205 0.000 0.952 101 R CB -0.103 29.615 30.300 -0.970 0.000 0.850 101 R HN 0.239 nan 8.270 nan 0.000 0.433 102 D N -0.183 120.031 120.400 -0.311 0.000 2.104 102 D HA -0.150 4.490 4.640 0.000 0.000 0.194 102 D C 1.937 178.167 176.300 -0.117 0.000 0.994 102 D CA 1.409 55.308 54.000 -0.168 0.000 0.830 102 D CB -0.282 40.458 40.800 -0.100 0.000 0.959 102 D HN 0.102 nan 8.370 nan 0.000 0.452 103 V N 1.247 121.125 119.914 -0.059 0.000 2.407 103 V HA -0.225 3.895 4.120 0.000 0.000 0.248 103 V C 2.522 178.667 176.094 0.086 0.000 1.055 103 V CA 1.981 64.323 62.300 0.071 0.000 1.049 103 V CB -0.662 31.305 31.823 0.239 0.000 0.662 103 V HN 0.286 nan 8.190 nan 0.000 0.455 104 S N -0.356 115.228 115.700 -0.193 0.000 2.447 104 S HA -0.142 4.328 4.470 0.000 0.000 0.233 104 S C 1.726 176.236 174.600 -0.151 0.000 1.006 104 S CA 0.986 58.944 58.200 -0.403 0.000 0.957 104 S CB -0.363 62.232 63.200 -1.008 0.000 0.773 104 S HN 0.641 nan 8.310 nan 0.000 0.507 105 K N 0.872 121.192 120.400 -0.134 0.000 2.444 105 K HA 0.234 4.554 4.320 0.000 0.000 0.193 105 K C 0.386 176.950 176.600 -0.061 0.000 1.024 105 K CA 0.054 56.288 56.287 -0.089 0.000 1.077 105 K CB 0.207 32.641 32.500 -0.109 0.000 0.833 105 K HN 0.561 nan 8.250 nan 0.000 0.517 106 E N 1.267 121.425 120.200 -0.069 0.000 2.371 106 E HA -0.017 4.333 4.350 0.000 0.000 0.257 106 E C -0.535 175.942 176.600 -0.204 0.000 1.134 106 E CA -0.226 56.067 56.400 -0.179 0.000 0.919 106 E CB 0.606 30.118 29.700 -0.314 0.000 1.025 106 E HN -0.032 nan 8.360 nan 0.000 0.438 107 D N 1.038 121.316 120.400 -0.204 0.000 2.365 107 D HA 0.026 4.666 4.640 0.000 0.000 0.237 107 D C -0.141 176.044 176.300 -0.192 0.000 1.190 107 D CA 0.021 53.950 54.000 -0.119 0.000 0.867 107 D CB 0.257 41.018 40.800 -0.066 0.000 1.050 107 D HN 0.456 nan 8.370 nan 0.000 0.491 108 H N 2.310 121.364 119.070 -0.027 0.000 2.519 108 H HA 0.084 4.640 4.556 0.000 0.000 0.289 108 H C 1.512 176.796 175.328 -0.072 0.000 1.040 108 H CA -0.134 55.892 56.048 -0.038 0.000 1.165 108 H CB 0.566 30.306 29.762 -0.037 0.000 1.462 108 H HN 0.311 nan 8.280 nan 0.000 0.555 109 S N 1.011 116.733 115.700 0.036 0.000 2.380 109 S HA -0.130 4.340 4.470 0.000 0.000 0.229 109 S C 1.854 176.469 174.600 0.024 0.000 1.043 109 S CA 1.315 59.531 58.200 0.026 0.000 1.038 109 S CB 0.092 63.319 63.200 0.046 0.000 0.872 109 S HN 0.396 nan 8.310 nan 0.000 0.456 110 K N 0.942 121.364 120.400 0.036 0.000 2.437 110 K HA 0.207 4.527 4.320 0.000 0.000 0.198 110 K C 0.072 176.697 176.600 0.042 0.000 1.024 110 K CA 0.123 56.471 56.287 0.102 0.000 1.148 110 K CB 0.179 32.726 32.500 0.079 0.000 0.860 110 K HN 0.319 nan 8.250 nan 0.000 0.515 111 R N 0.003 120.443 120.500 -0.101 0.000 2.460 111 R HA 0.252 4.592 4.340 0.000 0.000 0.303 111 R C 0.813 176.893 176.300 -0.365 0.000 0.968 111 R CA -0.252 55.779 56.100 -0.114 0.000 0.889 111 R CB 1.403 31.718 30.300 0.026 0.000 1.123 111 R HN -0.123 nan 8.270 nan 0.000 0.455 112 S N 0.412 115.983 115.700 -0.215 0.000 2.406 112 S HA -0.071 4.399 4.470 0.000 0.000 0.228 112 S C 0.696 175.210 174.600 -0.142 0.000 1.020 112 S CA 1.057 59.149 58.200 -0.180 0.000 0.965 112 S CB 0.059 63.312 63.200 0.089 0.000 0.798 112 S HN 0.803 nan 8.310 nan 0.000 0.488 113 S N -0.534 115.124 115.700 -0.069 0.000 2.757 113 S HA 0.721 5.191 4.470 0.000 0.000 0.285 113 S C -1.655 173.007 174.600 0.104 0.000 1.196 113 S CA -0.942 57.249 58.200 -0.014 0.000 0.856 113 S CB 1.310 64.525 63.200 0.025 0.000 1.212 113 S HN 0.141 nan 8.310 nan 0.000 0.516 114 F N 0.543 120.413 119.950 -0.134 0.000 2.574 114 F HA 0.771 5.298 4.527 -0.000 0.000 0.313 114 F C -1.758 173.813 175.800 -0.382 0.000 1.130 114 F CA -0.590 57.272 58.000 -0.231 0.000 0.936 114 F CB 1.874 40.635 39.000 -0.399 0.000 1.219 114 F HN 0.610 nan 8.300 nan 0.000 0.445 115 V N 4.946 124.036 119.914 -1.374 0.000 2.709 115 V HA 0.536 4.656 4.120 0.000 0.000 0.308 115 V C -1.169 173.976 176.094 -1.582 0.000 1.062 115 V CA -0.878 60.624 62.300 -1.330 0.000 0.901 115 V CB 1.743 32.878 31.823 -1.147 0.000 1.003 115 V HN 1.000 nan 8.190 nan 0.000 0.425 116 C N 5.648 124.173 119.300 -1.291 0.000 2.446 116 C HA 0.811 5.272 4.460 0.000 0.000 0.329 116 C C -0.748 173.947 174.990 -0.493 0.000 1.166 116 C CA -0.204 58.307 59.018 -0.845 0.000 1.341 116 C CB 0.627 27.942 27.740 -0.708 0.000 1.970 116 C HN 0.714 nan 8.230 nan 0.000 0.452 117 V N 7.415 127.117 119.914 -0.353 0.000 2.417 117 V HA 0.502 4.622 4.120 0.000 0.000 0.291 117 V C -0.219 175.825 176.094 -0.083 0.000 1.024 117 V CA -0.358 61.819 62.300 -0.205 0.000 0.861 117 V CB 1.520 33.210 31.823 -0.223 0.000 0.985 117 V HN 0.776 nan 8.190 nan 0.000 0.436 118 L N 6.293 127.509 121.223 -0.012 0.000 2.305 118 L HA 0.602 4.942 4.340 0.000 0.000 0.284 118 L C -0.812 176.078 176.870 0.034 0.000 1.013 118 L CA -0.371 54.488 54.840 0.032 0.000 0.819 118 L CB 1.467 43.572 42.059 0.076 0.000 1.227 118 L HN 0.445 nan 8.230 nan 0.000 0.417 119 L N 3.362 124.605 121.223 0.032 0.000 2.345 119 L HA 0.697 5.037 4.340 0.000 0.000 0.274 119 L C -0.112 176.797 176.870 0.064 0.000 0.999 119 L CA -0.029 54.833 54.840 0.036 0.000 0.849 119 L CB 1.554 43.621 42.059 0.013 0.000 1.220 119 L HN 0.674 nan 8.230 nan 0.000 0.422 120 S N 0.295 116.050 115.700 0.092 0.000 2.669 120 S HA 0.416 4.886 4.470 0.000 0.000 0.266 120 S C -1.243 173.432 174.600 0.125 0.000 1.149 120 S CA -0.742 57.554 58.200 0.161 0.000 0.842 120 S CB 1.049 64.416 63.200 0.279 0.000 1.160 120 S HN 0.591 nan 8.310 nan 0.000 0.487 121 H N 0.141 119.342 119.070 0.219 0.000 2.607 121 H HA 0.628 5.185 4.556 0.000 0.000 0.367 121 H C 0.675 176.215 175.328 0.352 0.000 1.181 121 H CA 0.810 56.906 56.048 0.079 0.000 1.402 121 H CB 0.893 30.467 29.762 -0.312 0.000 1.474 121 H HN 0.911 nan 8.280 nan 0.000 0.596 122 G N 0.048 109.127 108.800 0.465 0.000 2.550 122 G HA2 0.448 4.408 3.960 0.000 0.000 0.293 122 G HA3 0.448 4.408 3.960 0.000 0.000 0.293 122 G C -1.309 173.767 174.900 0.293 0.000 1.402 122 G CA -0.680 44.657 45.100 0.395 0.000 0.784 122 G HN 0.514 nan 8.290 nan 0.000 0.482 123 E N -0.884 119.406 120.200 0.150 0.000 2.458 123 E HA 0.360 4.710 4.350 0.000 0.000 0.278 123 E C -1.227 175.389 176.600 0.028 0.000 1.004 123 E CA -1.007 55.451 56.400 0.097 0.000 0.823 123 E CB 2.371 32.134 29.700 0.105 0.000 1.396 123 E HN 0.428 nan 8.360 nan 0.000 0.463 124 E N 0.075 120.286 120.200 0.018 0.000 2.558 124 E HA 0.112 4.463 4.350 0.000 0.000 0.255 124 E C 0.694 177.280 176.600 -0.024 0.000 0.968 124 E CA 1.696 58.096 56.400 -0.000 0.000 0.939 124 E CB -0.035 29.665 29.700 0.000 0.000 0.921 124 E HN 0.720 nan 8.360 nan 0.000 0.477 125 G N 3.934 112.716 108.800 -0.030 0.000 2.166 125 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 125 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 125 G C 0.213 175.066 174.900 -0.079 0.000 0.986 125 G CA 0.535 45.604 45.100 -0.051 0.000 0.683 125 G HN 0.492 nan 8.290 nan 0.000 0.527 126 I N -0.594 119.921 120.570 -0.091 0.000 2.647 126 I HA 0.683 4.853 4.170 0.000 0.000 0.295 126 I C -0.782 175.237 176.117 -0.163 0.000 1.078 126 I CA -1.291 59.904 61.300 -0.176 0.000 1.048 126 I CB 2.081 39.908 38.000 -0.288 0.000 1.239 126 I HN 0.025 nan 8.210 nan 0.000 0.421 127 I N 4.756 125.212 120.570 -0.189 0.000 2.498 127 I HA 0.468 4.638 4.170 0.000 0.000 0.290 127 I C -1.406 174.637 176.117 -0.123 0.000 1.032 127 I CA -0.218 61.046 61.300 -0.061 0.000 1.073 127 I CB 1.531 39.546 38.000 0.024 0.000 1.251 127 I HN 0.202 nan 8.210 nan 0.000 0.426 128 F N 5.744 125.776 119.950 0.137 0.000 2.411 128 F HA 0.634 5.161 4.527 -0.000 0.000 0.350 128 F C 1.173 177.118 175.800 0.240 0.000 1.114 128 F CA 0.112 58.223 58.000 0.186 0.000 1.135 128 F CB 1.217 40.345 39.000 0.213 0.000 1.120 128 F HN 0.560 nan 8.300 nan 0.000 0.495 129 G N 0.549 109.542 108.800 0.321 0.000 2.563 129 G HA2 0.300 4.260 3.960 0.000 0.000 0.283 129 G HA3 0.300 4.260 3.960 0.000 0.000 0.283 129 G C 0.867 175.897 174.900 0.217 0.000 1.309 129 G CA -0.032 45.175 45.100 0.178 0.000 1.022 129 G HN 0.673 nan 8.290 nan 0.000 0.501 130 T N -2.027 112.493 114.554 -0.056 0.000 3.035 130 T HA -0.102 4.248 4.350 0.000 0.000 0.268 130 T C 1.220 175.760 174.700 -0.267 0.000 1.109 130 T CA 1.357 63.331 62.100 -0.210 0.000 1.119 130 T CB -0.135 68.488 68.868 -0.407 0.000 0.900 130 T HN 0.577 nan 8.240 nan 0.000 0.503 131 N N 0.644 119.219 118.700 -0.207 0.000 2.194 131 N HA 0.397 5.137 4.740 0.000 0.000 0.231 131 N C 0.436 175.992 175.510 0.077 0.000 1.247 131 N CA 0.080 53.046 53.050 -0.139 0.000 0.884 131 N CB 0.872 39.244 38.487 -0.193 0.000 1.146 131 N HN 0.609 nan 8.380 nan 0.000 0.516 132 G N 0.517 109.431 108.800 0.191 0.000 2.336 132 G HA2 0.211 4.171 3.960 0.000 0.000 0.300 132 G HA3 0.211 4.171 3.960 0.000 0.000 0.300 132 G C -3.613 171.438 174.900 0.251 0.000 1.375 132 G CA -0.874 44.376 45.100 0.250 0.000 0.885 132 G HN -0.000 nan 8.290 nan 0.000 0.599 133 P HA 0.566 nan 4.420 nan 0.000 0.276 133 P C -0.708 176.491 177.300 -0.169 0.000 1.244 133 P CA -0.366 62.523 63.100 -0.351 0.000 0.801 133 P CB 1.994 33.355 31.700 -0.565 0.000 1.006 134 V N 1.890 121.687 119.914 -0.195 0.000 2.623 134 V HA 0.173 4.293 4.120 0.000 0.000 0.304 134 V C -0.313 175.714 176.094 -0.113 0.000 1.054 134 V CA -0.613 61.634 62.300 -0.089 0.000 0.882 134 V CB 1.669 33.482 31.823 -0.017 0.000 1.002 134 V HN 0.449 nan 8.190 nan 0.000 0.424 135 D N 3.499 123.844 120.400 -0.092 0.000 2.417 135 D HA 0.195 4.835 4.640 0.000 0.000 0.250 135 D C 1.261 177.513 176.300 -0.081 0.000 1.166 135 D CA 0.161 54.104 54.000 -0.095 0.000 0.881 135 D CB 1.550 42.297 40.800 -0.087 0.000 1.164 135 D HN 0.383 nan 8.370 nan 0.000 0.467 136 L N 2.501 123.673 121.223 -0.086 0.000 2.079 136 L HA -0.249 4.091 4.340 0.000 0.000 0.210 136 L C 2.230 179.024 176.870 -0.125 0.000 1.081 136 L CA 1.159 55.945 54.840 -0.090 0.000 0.752 136 L CB -0.269 41.734 42.059 -0.093 0.000 0.896 136 L HN 0.291 nan 8.230 nan 0.000 0.433 137 K N 0.809 121.135 120.400 -0.122 0.000 2.103 137 K HA -0.230 4.090 4.320 0.000 0.000 0.207 137 K C 2.069 178.570 176.600 -0.165 0.000 1.048 137 K CA 1.527 57.730 56.287 -0.139 0.000 0.930 137 K CB -0.140 32.291 32.500 -0.115 0.000 0.716 137 K HN 0.084 nan 8.250 nan 0.000 0.444 138 K N 0.004 120.314 120.400 -0.150 0.000 2.097 138 K HA -0.073 4.247 4.320 0.000 0.000 0.206 138 K C 1.918 178.389 176.600 -0.216 0.000 1.049 138 K CA 1.438 57.597 56.287 -0.213 0.000 0.933 138 K CB -0.085 32.340 32.500 -0.125 0.000 0.717 138 K HN 0.144 nan 8.250 nan 0.000 0.442 139 I N 0.783 121.342 120.570 -0.018 0.000 2.233 139 I HA -0.239 3.931 4.170 0.000 0.000 0.243 139 I C 2.380 178.637 176.117 0.235 0.000 1.093 139 I CA 1.653 63.079 61.300 0.210 0.000 1.380 139 I CB -0.488 37.620 38.000 0.181 0.000 1.067 139 I HN 0.360 nan 8.210 nan 0.000 0.413 140 T N -1.936 112.576 114.554 -0.071 0.000 2.951 140 T HA -0.051 4.299 4.350 0.000 0.000 0.268 140 T C 1.673 176.389 174.700 0.027 0.000 1.073 140 T CA 0.840 62.860 62.100 -0.133 0.000 1.134 140 T CB -0.419 68.165 68.868 -0.474 0.000 0.884 140 T HN 0.168 nan 8.240 nan 0.000 0.479 141 N N 1.156 119.772 118.700 -0.140 0.000 2.205 141 N HA -0.000 4.740 4.740 0.000 0.000 0.186 141 N C 1.230 176.622 175.510 -0.198 0.000 1.015 141 N CA 0.802 53.731 53.050 -0.201 0.000 0.862 141 N CB -0.660 37.631 38.487 -0.327 0.000 0.986 141 N HN 0.417 nan 8.380 nan 0.000 0.429 142 F N -0.276 119.591 119.950 -0.139 0.000 2.250 142 F HA -0.075 4.453 4.527 0.000 0.000 0.301 142 F C 1.285 176.739 175.800 -0.575 0.000 1.077 142 F CA 0.735 58.499 58.000 -0.394 0.000 1.348 142 F CB -0.523 38.119 39.000 -0.597 0.000 1.040 142 F HN -0.013 nan 8.300 nan 0.000 0.509 143 F N -0.658 119.360 119.950 0.113 0.000 2.641 143 F HA 0.231 4.758 4.527 -0.000 0.000 0.302 143 F C 1.075 176.883 175.800 0.014 0.000 1.098 143 F CA -0.604 57.414 58.000 0.030 0.000 1.318 143 F CB -0.510 38.542 39.000 0.087 0.000 1.035 143 F HN -0.383 nan 8.300 nan 0.000 0.551 144 R N 0.182 120.738 120.500 0.093 0.000 2.758 144 R HA 0.045 4.385 4.340 0.000 0.000 0.263 144 R C 1.811 178.139 176.300 0.046 0.000 1.010 144 R CA 0.516 56.648 56.100 0.053 0.000 1.114 144 R CB 0.160 30.459 30.300 -0.002 0.000 0.985 144 R HN 0.370 nan 8.270 nan 0.000 0.439 145 G N 1.662 110.490 108.800 0.047 0.000 2.475 145 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 145 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 145 G C 0.816 175.730 174.900 0.025 0.000 1.125 145 G CA 1.286 46.410 45.100 0.041 0.000 0.755 145 G HN 0.828 nan 8.290 nan 0.000 0.565 146 D N -0.516 119.892 120.400 0.013 0.000 2.354 146 D HA 0.035 4.675 4.640 0.000 0.000 0.209 146 D C 2.167 178.465 176.300 -0.004 0.000 1.015 146 D CA 0.030 54.033 54.000 0.005 0.000 0.867 146 D CB -0.280 40.520 40.800 0.000 0.000 0.933 146 D HN 0.336 nan 8.370 nan 0.000 0.520 147 R N -0.753 119.740 120.500 -0.011 0.000 2.282 147 R HA 0.228 4.568 4.340 0.000 0.000 0.195 147 R C 0.181 176.459 176.300 -0.037 0.000 0.909 147 R CA 0.130 56.215 56.100 -0.024 0.000 1.039 147 R CB 0.602 30.880 30.300 -0.037 0.000 1.015 147 R HN 0.103 nan 8.270 nan 0.000 0.513 148 C N 2.122 121.403 119.300 -0.031 0.000 3.002 148 C HA 0.372 4.832 4.460 0.000 0.000 0.248 148 C C 1.248 176.236 174.990 -0.002 0.000 1.153 148 C CA -0.856 58.139 59.018 -0.037 0.000 1.502 148 C CB 0.091 27.781 27.740 -0.083 0.000 1.805 148 C HN 0.335 nan 8.230 nan 0.000 0.450 149 R N 1.758 122.263 120.500 0.009 0.000 2.152 149 R HA -0.073 4.267 4.340 0.000 0.000 0.232 149 R C 2.139 178.456 176.300 0.027 0.000 1.117 149 R CA 1.628 57.739 56.100 0.019 0.000 0.981 149 R CB -0.715 29.597 30.300 0.020 0.000 0.870 149 R HN 0.845 nan 8.270 nan 0.000 0.451 150 S N -0.134 115.590 115.700 0.040 0.000 2.607 150 S HA 0.070 4.540 4.470 0.000 0.000 0.224 150 S C 1.678 176.288 174.600 0.015 0.000 0.969 150 S CA 0.408 58.638 58.200 0.051 0.000 0.927 150 S CB -0.086 63.175 63.200 0.103 0.000 0.772 150 S HN 0.226 nan 8.310 nan 0.000 0.533 151 L N 0.833 122.045 121.223 -0.018 0.000 2.858 151 L HA 0.218 4.558 4.340 0.000 0.000 0.251 151 L C 0.031 176.893 176.870 -0.013 0.000 1.149 151 L CA -0.161 54.642 54.840 -0.061 0.000 0.955 151 L CB 0.147 42.129 42.059 -0.128 0.000 1.289 151 L HN 0.147 nan 8.230 nan 0.000 0.542 152 T N 0.778 115.341 114.554 0.015 0.000 2.871 152 T HA 0.234 4.584 4.350 0.000 0.000 0.296 152 T C 1.242 175.977 174.700 0.058 0.000 0.998 152 T CA 1.115 63.239 62.100 0.040 0.000 1.162 152 T CB 0.808 69.702 68.868 0.042 0.000 0.947 152 T HN 0.571 nan 8.240 nan 0.000 0.536 153 G N 2.932 111.783 108.800 0.084 0.000 2.179 153 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 153 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 153 G C 0.038 175.031 174.900 0.156 0.000 0.977 153 G CA 0.144 45.327 45.100 0.139 0.000 0.641 153 G HN 0.668 nan 8.290 nan 0.000 0.533 154 K N 1.274 121.690 120.400 0.027 0.000 2.203 154 K HA 0.533 4.853 4.320 0.000 0.000 0.251 154 K C -2.519 173.924 176.600 -0.261 0.000 0.944 154 K CA -2.064 54.152 56.287 -0.119 0.000 0.829 154 K CB 2.361 34.786 32.500 -0.125 0.000 1.125 154 K HN 0.014 nan 8.250 nan 0.000 0.430 155 P HA 0.060 nan 4.420 nan 0.000 0.271 155 P C -1.323 175.865 177.300 -0.186 0.000 1.226 155 P CA -0.093 62.722 63.100 -0.474 0.000 0.765 155 P CB 0.514 31.796 31.700 -0.696 0.000 0.835 156 K N 3.931 124.286 120.400 -0.075 0.000 2.449 156 K HA 0.440 4.760 4.320 0.000 0.000 0.257 156 K C -0.326 176.237 176.600 -0.062 0.000 0.989 156 K CA -0.521 55.755 56.287 -0.019 0.000 0.916 156 K CB 1.101 33.695 32.500 0.157 0.000 1.136 156 K HN 0.430 nan 8.250 nan 0.000 0.439 157 L N 3.712 124.747 121.223 -0.312 0.000 2.282 157 L HA 0.522 4.862 4.340 0.000 0.000 0.288 157 L C -0.700 175.819 176.870 -0.585 0.000 1.033 157 L CA -0.792 53.873 54.840 -0.292 0.000 0.807 157 L CB 0.367 42.272 42.059 -0.257 0.000 1.209 157 L HN 0.394 nan 8.230 nan 0.000 0.423 158 F N 3.913 123.779 119.950 -0.141 0.000 2.427 158 F HA 0.466 4.993 4.527 0.000 0.000 0.348 158 F C 0.050 175.790 175.800 -0.101 0.000 1.125 158 F CA -0.641 57.277 58.000 -0.136 0.000 0.989 158 F CB 1.583 40.540 39.000 -0.072 0.000 1.165 158 F HN 0.212 nan 8.300 nan 0.000 0.442 159 I N 5.710 126.261 120.570 -0.030 0.000 2.312 159 I HA 0.328 4.498 4.170 0.000 0.000 0.290 159 I C -0.451 175.678 176.117 0.021 0.000 1.008 159 I CA -0.752 60.540 61.300 -0.013 0.000 1.226 159 I CB 1.007 38.969 38.000 -0.063 0.000 1.371 159 I HN 0.353 nan 8.210 nan 0.000 0.468 160 I N 6.014 126.611 120.570 0.045 0.000 2.382 160 I HA 0.221 4.391 4.170 0.000 0.000 0.285 160 I C 0.119 176.262 176.117 0.043 0.000 1.007 160 I CA -0.595 60.736 61.300 0.051 0.000 1.142 160 I CB 1.419 39.455 38.000 0.060 0.000 1.289 160 I HN 0.414 nan 8.210 nan 0.000 0.453 161 Q N 6.195 126.020 119.800 0.042 0.000 2.430 161 Q HA 0.849 5.189 4.340 0.000 0.000 0.245 161 Q C -1.142 174.893 176.000 0.058 0.000 1.021 161 Q CA -0.316 55.513 55.803 0.042 0.000 0.867 161 Q CB 1.056 29.814 28.738 0.032 0.000 1.210 161 Q HN 0.793 nan 8.270 nan 0.000 0.487 162 A N 2.237 125.096 122.820 0.066 0.000 2.583 162 A HA 0.498 4.818 4.320 0.000 0.000 0.292 162 A C -0.851 176.784 177.584 0.085 0.000 1.045 162 A CA -0.761 51.331 52.037 0.092 0.000 0.672 162 A CB 0.387 19.455 19.000 0.114 0.000 1.283 162 A HN 0.657 nan 8.150 nan 0.000 0.419 163 C N 0.284 119.646 119.300 0.103 0.000 2.700 163 C HA 0.451 4.911 4.460 0.000 0.000 0.397 163 C C 1.579 176.613 174.990 0.073 0.000 1.301 163 C CA 0.086 59.152 59.018 0.080 0.000 2.219 163 C CB -0.137 27.652 27.740 0.081 0.000 2.699 163 C HN 0.809 nan 8.230 nan 0.000 0.669 164 R N 0.861 121.391 120.500 0.050 0.000 2.629 164 R HA 0.414 4.754 4.340 0.000 0.000 0.408 164 R C 0.433 176.751 176.300 0.031 0.000 1.057 164 R CA 0.302 56.424 56.100 0.037 0.000 1.119 164 R CB 0.633 30.949 30.300 0.027 0.000 1.403 164 R HN 1.015 nan 8.270 nan 0.000 0.576 165 G N -0.190 108.632 108.800 0.036 0.000 2.345 165 G HA2 -0.089 3.871 3.960 0.000 0.000 0.285 165 G HA3 -0.089 3.871 3.960 0.000 0.000 0.285 165 G C -0.137 174.776 174.900 0.022 0.000 1.297 165 G CA -0.129 44.987 45.100 0.027 0.000 0.875 165 G HN -0.028 nan 8.290 nan 0.000 0.506 166 T N -1.755 112.807 114.554 0.013 0.000 3.252 166 T HA 0.471 4.821 4.350 0.000 0.000 0.286 166 T C 0.201 174.904 174.700 0.004 0.000 1.013 166 T CA 0.172 62.275 62.100 0.006 0.000 0.914 166 T CB 0.260 69.128 68.868 -0.001 0.000 1.131 166 T HN 0.484 nan 8.240 nan 0.000 0.529 167 E N 1.229 121.433 120.200 0.007 0.000 2.343 167 E HA 0.558 4.908 4.350 0.000 0.000 0.269 167 E C -0.773 175.831 176.600 0.006 0.000 1.047 167 E CA -0.534 55.870 56.400 0.006 0.000 0.874 167 E CB 1.301 31.005 29.700 0.007 0.000 1.033 167 E HN 0.370 nan 8.360 nan 0.000 0.409 168 L N 1.741 122.967 121.223 0.005 0.000 2.365 168 L HA 0.308 4.648 4.340 0.000 0.000 0.273 168 L C -0.348 176.525 176.870 0.005 0.000 1.000 168 L CA -0.830 54.013 54.840 0.005 0.000 0.819 168 L CB 1.783 43.844 42.059 0.003 0.000 1.284 168 L HN 0.441 nan 8.230 nan 0.000 0.418 169 D N 1.542 121.945 120.400 0.006 0.000 2.359 169 D HA 0.121 4.761 4.640 0.000 0.000 0.230 169 D C 0.863 177.166 176.300 0.005 0.000 1.118 169 D CA -0.446 53.557 54.000 0.006 0.000 0.844 169 D CB 1.593 42.397 40.800 0.007 0.000 1.059 169 D HN 0.745 nan 8.370 nan 0.000 0.493 170 C N 2.638 121.940 119.300 0.004 0.000 2.472 170 C HA 0.429 4.889 4.460 0.000 0.000 0.278 170 C C 1.341 176.333 174.990 0.003 0.000 1.447 170 C CA 0.167 59.186 59.018 0.003 0.000 1.773 170 C CB -1.377 26.364 27.740 0.002 0.000 1.793 170 C HN 0.749 nan 8.230 nan 0.000 0.544 171 G N 0.597 109.399 108.800 0.004 0.000 2.888 171 G HA2 -0.146 3.814 3.960 0.000 0.000 0.441 171 G HA3 -0.146 3.814 3.960 0.000 0.000 0.441 171 G C -0.897 174.005 174.900 0.003 0.000 1.461 171 G CA 0.065 45.168 45.100 0.004 0.000 0.897 171 G HN 1.372 nan 8.290 nan 0.000 0.547 172 I N -0.946 119.626 120.570 0.003 0.000 2.722 172 I HA 0.596 4.766 4.170 0.000 0.000 0.295 172 I C -0.141 175.977 176.117 0.003 0.000 1.161 172 I CA -0.988 60.313 61.300 0.003 0.000 1.032 172 I CB 1.912 39.913 38.000 0.003 0.000 1.244 172 I HN 0.746 nan 8.210 nan 0.000 0.421 173 E N 4.311 124.512 120.200 0.002 0.000 2.415 173 E HA 0.177 4.527 4.350 0.000 0.000 0.263 173 E C -0.295 176.306 176.600 0.002 0.000 0.995 173 E CA 0.301 56.703 56.400 0.002 0.000 0.915 173 E CB 0.721 30.422 29.700 0.002 0.000 0.951 173 E HN 0.619 nan 8.360 nan 0.000 0.449 174 T N 0.518 115.073 114.554 0.002 0.000 2.888 174 T HA 0.832 5.182 4.350 0.000 0.000 0.283 174 T C 0.228 174.929 174.700 0.002 0.000 1.013 174 T CA -0.130 61.971 62.100 0.002 0.000 0.938 174 T CB 1.238 70.107 68.868 0.002 0.000 1.298 174 T HN 0.492 nan 8.240 nan 0.000 0.580 175 D N 0.000 120.401 120.400 0.002 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683