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 3ne1_1_B DATA FIRST_RESID 2 DATA SEQUENCE GIVGVGIDLV SIPDFAEQVD QPGTVFAETF TPGERRDASD KSSSAARHLA DATA SEQUENCE ARWAAKEAVI KAWSGSRFAQ RPVLPEDIHR DIEVVTDMWG RPRVRLTGAI DATA SEQUENCE AEYLADVTIH VSLTHEGDTA AAVAILEAP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.932 174.900 0.054 0.000 0.946 2 G CA 0.000 45.128 45.100 0.047 0.000 0.502 3 I N 0.321 120.931 120.570 0.067 0.000 3.017 3 I HA -0.254 3.916 4.170 -0.000 0.000 0.126 3 I C 1.827 177.986 176.117 0.070 0.000 0.915 3 I CA 1.130 62.473 61.300 0.071 0.000 2.774 3 I CB -1.533 36.496 38.000 0.049 0.000 0.800 3 I HN 1.486 nan 8.210 nan 0.000 0.349 4 V N 1.881 121.862 119.914 0.110 0.000 3.660 4 V HA 0.731 4.851 4.120 -0.000 0.000 0.276 4 V C 1.096 177.267 176.094 0.128 0.000 1.317 4 V CA 1.025 63.395 62.300 0.117 0.000 1.097 4 V CB 0.476 32.438 31.823 0.231 0.000 0.863 4 V HN 1.684 nan 8.190 nan 0.000 0.438 5 G N -0.901 107.973 108.800 0.123 0.000 2.702 5 G HA2 0.552 4.512 3.960 -0.000 0.000 0.296 5 G HA3 0.552 4.512 3.960 -0.000 0.000 0.296 5 G C -2.051 172.900 174.900 0.084 0.000 1.463 5 G CA -0.099 45.068 45.100 0.111 0.000 0.890 5 G HN 0.521 nan 8.290 nan 0.000 0.534 6 V N 0.450 120.401 119.914 0.061 0.000 2.888 6 V HA 0.971 5.091 4.120 -0.000 0.000 0.309 6 V C 0.002 176.122 176.094 0.042 0.000 1.114 6 V CA 0.337 62.667 62.300 0.050 0.000 0.940 6 V CB 2.067 33.911 31.823 0.036 0.000 1.021 6 V HN 1.617 nan 8.190 nan 0.000 0.426 7 G N 3.638 112.461 108.800 0.038 0.000 2.620 7 G HA2 0.743 4.703 3.960 -0.000 0.000 0.301 7 G HA3 0.743 4.703 3.960 -0.000 0.000 0.301 7 G C -1.763 173.150 174.900 0.021 0.000 1.347 7 G CA -0.345 44.772 45.100 0.028 0.000 0.971 7 G HN 1.249 nan 8.290 nan 0.000 0.488 8 I N 0.561 121.142 120.570 0.018 0.000 2.722 8 I HA 0.823 4.993 4.170 -0.000 0.000 0.295 8 I C -1.942 174.187 176.117 0.019 0.000 1.161 8 I CA -0.808 60.503 61.300 0.017 0.000 1.032 8 I CB 1.888 39.900 38.000 0.019 0.000 1.244 8 I HN 0.961 nan 8.210 nan 0.000 0.421 9 D N 4.342 124.755 120.400 0.021 0.000 2.736 9 D HA 0.662 5.302 4.640 -0.000 0.000 0.223 9 D C -1.967 174.363 176.300 0.050 0.000 1.231 9 D CA -0.273 53.747 54.000 0.034 0.000 0.818 9 D CB 2.024 42.833 40.800 0.015 0.000 1.587 9 D HN 0.580 nan 8.370 nan 0.000 0.463 10 L N 2.423 123.688 121.223 0.070 0.000 2.354 10 L HA 0.780 5.120 4.340 -0.000 0.000 0.269 10 L C -0.870 176.067 176.870 0.111 0.000 1.005 10 L CA -0.811 54.075 54.840 0.076 0.000 0.819 10 L CB 2.086 44.184 42.059 0.066 0.000 1.311 10 L HN 0.412 nan 8.230 nan 0.000 0.423 11 V N 0.349 120.331 119.914 0.113 0.000 3.078 11 V HA 0.528 4.647 4.120 -0.000 0.000 0.311 11 V C -0.569 175.591 176.094 0.111 0.000 1.138 11 V CA -0.838 61.553 62.300 0.152 0.000 1.007 11 V CB 2.344 34.266 31.823 0.164 0.000 1.045 11 V HN 0.693 nan 8.190 nan 0.000 0.432 12 S N 1.702 117.482 115.700 0.135 0.000 2.404 12 S HA 0.248 4.718 4.470 -0.000 0.000 0.309 12 S C 1.126 175.804 174.600 0.129 0.000 1.076 12 S CA -0.530 57.737 58.200 0.112 0.000 1.095 12 S CB 0.672 63.938 63.200 0.110 0.000 0.972 12 S HN 0.473 nan 8.310 nan 0.000 0.484 13 I N 6.649 127.275 120.570 0.093 0.000 2.264 13 I HA -0.029 4.141 4.170 -0.000 0.000 0.248 13 I C -0.747 175.448 176.117 0.129 0.000 1.111 13 I CA 1.051 62.413 61.300 0.102 0.000 1.382 13 I CB -2.251 35.784 38.000 0.058 0.000 1.060 13 I HN 0.613 nan 8.210 nan 0.000 0.418 14 P HA -0.095 nan 4.420 nan 0.000 0.213 14 P C 1.195 178.521 177.300 0.042 0.000 1.170 14 P CA 1.417 64.546 63.100 0.050 0.000 0.889 14 P CB -0.161 31.563 31.700 0.039 0.000 0.782 15 D N -1.141 119.296 120.400 0.061 0.000 2.190 15 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 15 D C 1.705 178.027 176.300 0.035 0.000 0.992 15 D CA 1.060 55.090 54.000 0.051 0.000 0.854 15 D CB -1.007 39.843 40.800 0.083 0.000 0.936 15 D HN 0.205 nan 8.370 nan 0.000 0.462 16 F N 1.216 121.123 119.950 -0.073 0.000 2.186 16 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 16 F C 2.133 177.768 175.800 -0.275 0.000 1.090 16 F CA 1.366 59.262 58.000 -0.173 0.000 1.307 16 F CB 0.041 38.955 39.000 -0.144 0.000 1.019 16 F HN -0.058 nan 8.300 nan 0.000 0.489 17 A N 0.455 123.138 122.820 -0.228 0.000 2.067 17 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 17 A C 1.995 179.368 177.584 -0.351 0.000 1.156 17 A CA 1.166 52.985 52.037 -0.363 0.000 0.683 17 A CB -0.941 17.994 19.000 -0.108 0.000 0.808 17 A HN 0.680 nan 8.150 nan 0.000 0.455 18 E N 0.085 120.144 120.200 -0.235 0.000 2.502 18 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 18 E C 1.181 177.666 176.600 -0.191 0.000 1.062 18 E CA 0.822 57.118 56.400 -0.173 0.000 0.867 18 E CB -0.166 29.479 29.700 -0.092 0.000 0.888 18 E HN 0.833 nan 8.360 nan 0.000 0.510 19 Q N -0.583 119.036 119.800 -0.302 0.000 2.113 19 Q HA 0.181 4.520 4.340 -0.000 0.000 0.225 19 Q C 1.702 177.456 176.000 -0.411 0.000 0.786 19 Q CA 0.107 55.773 55.803 -0.230 0.000 0.989 19 Q CB 0.496 29.192 28.738 -0.071 0.000 1.174 19 Q HN 0.113 nan 8.270 nan 0.000 0.470 20 V N 1.136 120.538 119.914 -0.854 0.000 2.548 20 V HA -0.109 4.011 4.120 -0.000 0.000 0.249 20 V C 0.775 176.583 176.094 -0.477 0.000 1.055 20 V CA 1.986 63.584 62.300 -1.170 0.000 1.065 20 V CB 0.280 31.194 31.823 -1.515 0.000 0.681 20 V HN 0.295 nan 8.190 nan 0.000 0.462 21 D N 0.018 120.229 120.400 -0.316 0.000 2.460 21 D HA 0.158 4.798 4.640 -0.000 0.000 0.229 21 D C 0.509 176.762 176.300 -0.078 0.000 1.170 21 D CA 0.045 53.955 54.000 -0.151 0.000 0.827 21 D CB 0.068 40.783 40.800 -0.142 0.000 0.973 21 D HN 0.563 nan 8.370 nan 0.000 0.496 22 Q N 0.803 120.576 119.800 -0.046 0.000 2.243 22 Q HA 0.377 4.716 4.340 -0.000 0.000 0.252 22 Q C -2.388 173.624 176.000 0.020 0.000 0.909 22 Q CA -1.694 54.103 55.803 -0.009 0.000 0.922 22 Q CB 1.665 30.406 28.738 0.005 0.000 1.215 22 Q HN -0.010 nan 8.270 nan 0.000 0.427 23 P HA 0.286 nan 4.420 nan 0.000 0.281 23 P C -0.039 177.267 177.300 0.010 0.000 1.249 23 P CA 0.131 63.238 63.100 0.011 0.000 0.810 23 P CB 1.222 32.923 31.700 0.002 0.000 1.008 24 G N 0.170 108.975 108.800 0.008 0.000 2.217 24 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.246 24 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.246 24 G C 0.395 175.287 174.900 -0.015 0.000 0.990 24 G CA 0.379 45.477 45.100 -0.003 0.000 0.627 24 G HN 0.843 nan 8.290 nan 0.000 0.522 25 T N -1.104 113.447 114.554 -0.005 0.000 2.849 25 T HA 0.550 4.900 4.350 -0.000 0.000 0.284 25 T C 1.886 176.526 174.700 -0.100 0.000 1.004 25 T CA 0.519 62.585 62.100 -0.057 0.000 1.021 25 T CB 1.692 70.555 68.868 -0.008 0.000 1.013 25 T HN 1.423 nan 8.240 nan 0.000 0.527 26 V N -1.424 118.352 119.914 -0.230 0.000 3.140 26 V HA -0.031 4.089 4.120 -0.000 0.000 0.269 26 V C 1.713 177.728 176.094 -0.131 0.000 1.149 26 V CA 1.081 63.261 62.300 -0.199 0.000 1.162 26 V CB -1.747 29.929 31.823 -0.245 0.000 0.756 26 V HN 0.770 nan 8.190 nan 0.000 0.523 27 F N 1.653 121.617 119.950 0.023 0.000 2.293 27 F HA 0.336 4.863 4.527 -0.000 0.000 0.297 27 F C 2.597 178.449 175.800 0.087 0.000 1.089 27 F CA 0.980 59.007 58.000 0.044 0.000 1.377 27 F CB -0.911 38.075 39.000 -0.024 0.000 1.051 27 F HN 0.243 nan 8.300 nan 0.000 0.511 28 A N -0.425 122.516 122.820 0.202 0.000 2.119 28 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 28 A C 1.851 179.490 177.584 0.091 0.000 1.153 28 A CA 0.992 53.114 52.037 0.141 0.000 0.692 28 A CB -0.395 18.661 19.000 0.094 0.000 0.799 28 A HN 0.205 nan 8.150 nan 0.000 0.458 29 E N -0.915 119.327 120.200 0.069 0.000 2.489 29 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 29 E C 1.389 177.997 176.600 0.013 0.000 1.057 29 E CA 1.127 57.549 56.400 0.037 0.000 0.866 29 E CB 0.100 29.818 29.700 0.030 0.000 0.916 29 E HN 0.600 nan 8.360 nan 0.000 0.500 30 T N -1.495 113.048 114.554 -0.019 0.000 2.980 30 T HA 0.166 4.515 4.350 -0.000 0.000 0.252 30 T C -0.189 174.282 174.700 -0.381 0.000 0.962 30 T CA -0.194 61.777 62.100 -0.214 0.000 0.932 30 T CB 0.188 68.918 68.868 -0.231 0.000 1.188 30 T HN -0.122 nan 8.240 nan 0.000 0.500 31 F N 1.750 121.814 119.950 0.190 0.000 2.561 31 F HA 0.628 5.155 4.527 -0.000 0.000 0.321 31 F C 0.578 176.430 175.800 0.085 0.000 1.065 31 F CA -1.083 57.000 58.000 0.138 0.000 0.934 31 F CB 1.449 40.531 39.000 0.136 0.000 1.215 31 F HN -0.237 nan 8.300 nan 0.000 0.471 32 T N 3.553 118.282 114.554 0.292 0.000 2.919 32 T HA 0.112 4.462 4.350 -0.000 0.000 0.302 32 T C -1.696 173.080 174.700 0.127 0.000 1.031 32 T CA -0.781 61.413 62.100 0.157 0.000 1.127 32 T CB 1.132 70.073 68.868 0.121 0.000 0.952 32 T HN 0.311 nan 8.240 nan 0.000 0.540 33 P HA -0.137 nan 4.420 nan 0.000 0.217 33 P C 1.602 178.912 177.300 0.017 0.000 1.151 33 P CA 1.023 64.148 63.100 0.042 0.000 0.849 33 P CB -0.071 31.646 31.700 0.029 0.000 0.787 34 G N 0.481 109.294 108.800 0.021 0.000 2.679 34 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.217 34 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.217 34 G C 1.385 176.277 174.900 -0.014 0.000 1.267 34 G CA 1.252 46.353 45.100 0.003 0.000 0.799 34 G HN 0.267 nan 8.290 nan 0.000 0.606 35 E N 0.341 120.545 120.200 0.006 0.000 2.070 35 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 35 E C 2.718 179.246 176.600 -0.120 0.000 1.004 35 E CA 1.168 57.539 56.400 -0.048 0.000 0.805 35 E CB -0.182 29.507 29.700 -0.019 0.000 0.744 35 E HN 0.391 nan 8.360 nan 0.000 0.451 36 R N 0.395 120.847 120.500 -0.078 0.000 2.127 36 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 36 R C 2.353 178.550 176.300 -0.172 0.000 1.134 36 R CA 1.161 57.168 56.100 -0.154 0.000 0.975 36 R CB -0.268 29.994 30.300 -0.062 0.000 0.865 36 R HN -0.020 nan 8.270 nan 0.000 0.447 37 R N 1.521 121.955 120.500 -0.110 0.000 2.100 37 R HA -0.037 4.303 4.340 -0.000 0.000 0.220 37 R C 1.036 177.272 176.300 -0.107 0.000 1.091 37 R CA 1.467 57.506 56.100 -0.102 0.000 0.986 37 R CB -0.368 29.892 30.300 -0.066 0.000 0.888 37 R HN 0.121 nan 8.270 nan 0.000 0.444 38 D N -0.039 120.300 120.400 -0.103 0.000 2.144 38 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 38 D C 1.234 177.461 176.300 -0.122 0.000 0.984 38 D CA 1.672 55.611 54.000 -0.101 0.000 0.834 38 D CB -0.104 40.639 40.800 -0.095 0.000 0.955 38 D HN 0.342 nan 8.370 nan 0.000 0.465 39 A N -0.024 122.699 122.820 -0.160 0.000 2.238 39 A HA 0.078 4.398 4.320 -0.000 0.000 0.208 39 A C 1.937 179.402 177.584 -0.200 0.000 1.177 39 A CA 0.280 52.219 52.037 -0.164 0.000 0.804 39 A CB -0.133 18.745 19.000 -0.203 0.000 0.823 39 A HN 0.050 nan 8.150 nan 0.000 0.482 40 S N 0.290 115.874 115.700 -0.192 0.000 2.428 40 S HA -0.082 4.387 4.470 -0.000 0.000 0.230 40 S C 0.764 175.292 174.600 -0.120 0.000 1.014 40 S CA 0.624 58.718 58.200 -0.177 0.000 0.957 40 S CB -0.234 62.878 63.200 -0.148 0.000 0.784 40 S HN 0.707 nan 8.310 nan 0.000 0.499 41 D N 1.997 122.341 120.400 -0.092 0.000 2.338 41 D HA 0.116 4.756 4.640 -0.000 0.000 0.255 41 D C 0.868 177.137 176.300 -0.051 0.000 1.237 41 D CA 0.014 53.974 54.000 -0.066 0.000 0.883 41 D CB 0.422 41.187 40.800 -0.059 0.000 1.087 41 D HN -0.040 nan 8.370 nan 0.000 0.485 42 K N 1.719 122.096 120.400 -0.039 0.000 2.370 42 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 42 K C 0.240 176.839 176.600 -0.002 0.000 1.038 42 K CA 1.374 57.652 56.287 -0.015 0.000 0.936 42 K CB -0.441 32.053 32.500 -0.011 0.000 0.737 42 K HN 0.530 nan 8.250 nan 0.000 0.493 43 S N -0.982 114.711 115.700 -0.013 0.000 2.413 43 S HA 0.237 4.706 4.470 -0.000 0.000 0.170 43 S C -0.235 174.350 174.600 -0.025 0.000 1.294 43 S CA -0.611 57.585 58.200 -0.007 0.000 1.201 43 S CB 1.111 64.312 63.200 0.002 0.000 1.328 43 S HN 0.106 nan 8.310 nan 0.000 0.418 44 S N 0.545 116.218 115.700 -0.044 0.000 3.073 44 S HA 0.510 4.980 4.470 -0.000 0.000 0.252 44 S C 0.706 175.236 174.600 -0.117 0.000 0.953 44 S CA 0.473 58.631 58.200 -0.069 0.000 1.105 44 S CB 0.076 63.232 63.200 -0.072 0.000 1.070 44 S HN 1.798 nan 8.310 nan 0.000 0.574 45 S N 1.290 116.918 115.700 -0.119 0.000 1.552 45 S HA -0.390 4.080 4.470 -0.000 0.000 0.237 45 S C 1.868 176.174 174.600 -0.490 0.000 0.756 45 S CA 2.053 60.096 58.200 -0.262 0.000 1.349 45 S CB -2.091 60.954 63.200 -0.260 0.000 1.675 45 S HN 1.945 nan 8.310 nan 0.000 0.517 46 A N 2.199 124.814 122.820 -0.341 0.000 1.933 46 A HA 0.379 4.699 4.320 -0.000 0.000 0.218 46 A C 2.682 180.176 177.584 -0.149 0.000 1.175 46 A CA 2.622 54.509 52.037 -0.251 0.000 0.628 46 A CB -1.511 17.385 19.000 -0.174 0.000 0.814 46 A HN 1.783 nan 8.150 nan 0.000 0.444 47 A N -0.157 122.603 122.820 -0.100 0.000 1.908 47 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 47 A C 2.262 179.823 177.584 -0.038 0.000 1.181 47 A CA 1.668 53.702 52.037 -0.005 0.000 0.627 47 A CB -0.444 18.566 19.000 0.017 0.000 0.818 47 A HN 0.564 nan 8.150 nan 0.000 0.445 48 R N -1.807 118.646 120.500 -0.078 0.000 2.090 48 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 48 R C 2.125 178.259 176.300 -0.277 0.000 1.110 48 R CA 1.380 57.390 56.100 -0.151 0.000 0.973 48 R CB -0.382 29.852 30.300 -0.109 0.000 0.869 48 R HN 0.639 nan 8.270 nan 0.000 0.440 49 H N 0.333 119.154 119.070 -0.415 0.000 2.357 49 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 49 H C 1.956 177.158 175.328 -0.211 0.000 1.082 49 H CA 1.046 56.897 56.048 -0.329 0.000 1.342 49 H CB -0.093 29.557 29.762 -0.187 0.000 1.389 49 H HN 0.074 nan 8.280 nan 0.000 0.511 50 L N -0.516 120.645 121.223 -0.103 0.000 2.095 50 L HA 0.010 4.350 4.340 -0.000 0.000 0.204 50 L C 2.611 179.241 176.870 -0.400 0.000 1.080 50 L CA 0.822 55.538 54.840 -0.207 0.000 0.759 50 L CB -0.620 41.203 42.059 -0.393 0.000 0.914 50 L HN 0.269 nan 8.230 nan 0.000 0.439 51 A N 0.502 122.819 122.820 -0.839 0.000 1.971 51 A HA -0.293 4.027 4.320 -0.000 0.000 0.222 51 A C 2.442 179.839 177.584 -0.312 0.000 1.182 51 A CA 2.184 53.577 52.037 -1.075 0.000 0.649 51 A CB -0.567 18.021 19.000 -0.687 0.000 0.818 51 A HN 0.459 nan 8.150 nan 0.000 0.458 52 A N -0.839 121.887 122.820 -0.157 0.000 1.930 52 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 52 A C 2.194 179.819 177.584 0.068 0.000 1.176 52 A CA 1.116 53.141 52.037 -0.019 0.000 0.632 52 A CB -0.362 18.642 19.000 0.007 0.000 0.819 52 A HN 0.534 nan 8.150 nan 0.000 0.445 53 R N -1.419 119.155 120.500 0.124 0.000 2.120 53 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 53 R C 2.108 178.595 176.300 0.311 0.000 1.123 53 R CA 1.324 57.562 56.100 0.231 0.000 0.975 53 R CB -0.330 30.186 30.300 0.360 0.000 0.866 53 R HN 0.850 nan 8.270 nan 0.000 0.446 54 W N 1.321 122.739 121.300 0.197 0.000 2.355 54 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 54 W C 1.994 178.579 176.519 0.109 0.000 1.206 54 W CA 1.631 59.109 57.345 0.222 0.000 1.284 54 W CB -0.182 29.422 29.460 0.240 0.000 1.145 54 W HN 0.141 nan 8.180 nan 0.000 0.502 55 A N 1.012 123.905 122.820 0.122 0.000 1.883 55 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 55 A C 2.150 179.700 177.584 -0.057 0.000 1.186 55 A CA 2.825 54.867 52.037 0.010 0.000 0.624 55 A CB -1.428 17.605 19.000 0.054 0.000 0.822 55 A HN 0.349 nan 8.150 nan 0.000 0.444 56 A N -0.097 122.712 122.820 -0.018 0.000 1.903 56 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 56 A C 2.162 179.682 177.584 -0.107 0.000 1.191 56 A CA 2.469 54.488 52.037 -0.031 0.000 0.638 56 A CB -0.567 18.437 19.000 0.007 0.000 0.823 56 A HN 0.600 nan 8.150 nan 0.000 0.451 57 K N -0.851 119.440 120.400 -0.182 0.000 2.025 57 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 57 K C 1.913 178.289 176.600 -0.372 0.000 1.049 57 K CA 1.356 57.468 56.287 -0.291 0.000 0.933 57 K CB -0.141 32.121 32.500 -0.396 0.000 0.714 57 K HN 0.429 nan 8.250 nan 0.000 0.438 58 E N 0.297 120.214 120.200 -0.472 0.000 2.118 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 58 E C 1.863 178.360 176.600 -0.171 0.000 0.992 58 E CA 1.364 57.546 56.400 -0.364 0.000 0.804 58 E CB -0.136 29.366 29.700 -0.330 0.000 0.741 58 E HN 0.461 nan 8.360 nan 0.000 0.458 59 A N 0.829 123.577 122.820 -0.121 0.000 1.903 59 A HA -0.034 4.285 4.320 -0.000 0.000 0.213 59 A C 2.580 180.143 177.584 -0.036 0.000 1.185 59 A CA 0.737 52.742 52.037 -0.052 0.000 0.628 59 A CB -0.475 18.506 19.000 -0.031 0.000 0.830 59 A HN 0.109 nan 8.150 nan 0.000 0.446 60 V N 0.174 120.052 119.914 -0.059 0.000 2.453 60 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 60 V C 2.572 178.666 176.094 0.001 0.000 1.068 60 V CA 2.143 64.420 62.300 -0.038 0.000 1.070 60 V CB -1.014 30.758 31.823 -0.085 0.000 0.664 60 V HN 0.499 nan 8.190 nan 0.000 0.461 61 I N -0.575 119.966 120.570 -0.048 0.000 2.233 61 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 61 I C 2.413 178.616 176.117 0.145 0.000 1.093 61 I CA 1.287 62.599 61.300 0.020 0.000 1.380 61 I CB -1.117 36.804 38.000 -0.132 0.000 1.067 61 I HN 0.461 nan 8.210 nan 0.000 0.413 62 K N 0.964 121.401 120.400 0.061 0.000 2.148 62 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 62 K C 2.352 178.996 176.600 0.073 0.000 1.050 62 K CA 1.425 57.748 56.287 0.060 0.000 0.942 62 K CB -0.409 32.109 32.500 0.030 0.000 0.724 62 K HN 0.481 nan 8.250 nan 0.000 0.446 63 A N 0.740 123.612 122.820 0.087 0.000 1.969 63 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 63 A C 1.902 179.584 177.584 0.164 0.000 1.169 63 A CA 1.027 53.124 52.037 0.100 0.000 0.635 63 A CB -0.636 18.420 19.000 0.092 0.000 0.810 63 A HN 0.613 nan 8.150 nan 0.000 0.445 64 W N 1.650 122.958 121.300 0.013 0.000 2.444 64 W HA -0.124 4.536 4.660 -0.000 0.000 0.308 64 W C 2.203 178.759 176.519 0.063 0.000 1.183 64 W CA 2.010 59.381 57.345 0.043 0.000 1.340 64 W CB -0.404 29.052 29.460 -0.007 0.000 1.138 64 W HN 0.335 nan 8.180 nan 0.000 0.510 65 S N -0.183 115.472 115.700 -0.075 0.000 2.660 65 S HA 0.148 4.618 4.470 -0.000 0.000 0.228 65 S C 1.227 175.676 174.600 -0.252 0.000 0.966 65 S CA 0.608 58.554 58.200 -0.423 0.000 0.940 65 S CB -0.638 62.494 63.200 -0.113 0.000 0.773 65 S HN 0.359 nan 8.310 nan 0.000 0.535 66 G N 0.809 109.520 108.800 -0.148 0.000 4.250 66 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 66 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 66 G C -0.075 174.769 174.900 -0.094 0.000 1.081 66 G CA 0.034 45.075 45.100 -0.098 0.000 0.854 66 G HN 0.597 nan 8.290 nan 0.000 0.524 67 S N -1.095 114.518 115.700 -0.145 0.000 2.740 67 S HA 0.516 4.986 4.470 -0.000 0.000 0.300 67 S C 1.271 175.741 174.600 -0.216 0.000 1.147 67 S CA -0.561 57.574 58.200 -0.108 0.000 0.871 67 S CB 1.758 65.013 63.200 0.092 0.000 1.173 67 S HN 0.290 nan 8.310 nan 0.000 0.510 68 R N 0.096 120.411 120.500 -0.308 0.000 2.091 68 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 68 R C 0.633 176.714 176.300 -0.364 0.000 1.136 68 R CA 1.953 57.824 56.100 -0.382 0.000 0.959 68 R CB -1.106 28.910 30.300 -0.472 0.000 0.856 68 R HN 0.624 nan 8.270 nan 0.000 0.437 69 F N 0.391 120.241 119.950 -0.167 0.000 2.811 69 F HA 0.525 5.052 4.527 -0.000 0.000 0.292 69 F C 1.303 176.865 175.800 -0.396 0.000 1.240 69 F CA -1.138 56.766 58.000 -0.160 0.000 1.422 69 F CB -0.741 38.298 39.000 0.066 0.000 1.045 69 F HN 0.132 nan 8.300 nan 0.000 0.512 70 A N 0.081 122.646 122.820 -0.425 0.000 2.235 70 A HA -0.053 4.267 4.320 -0.000 0.000 0.208 70 A C 1.359 178.695 177.584 -0.414 0.000 1.172 70 A CA -0.331 51.214 52.037 -0.819 0.000 0.786 70 A CB -0.852 17.752 19.000 -0.660 0.000 0.804 70 A HN 0.609 nan 8.150 nan 0.000 0.479 71 Q N 1.020 120.672 119.800 -0.247 0.000 3.551 71 Q HA -0.173 4.167 4.340 -0.000 0.000 0.368 71 Q C 0.448 176.353 176.000 -0.158 0.000 1.097 71 Q CA 0.000 55.693 55.803 -0.184 0.000 1.274 71 Q CB -0.013 28.610 28.738 -0.192 0.000 0.967 71 Q HN 0.416 nan 8.270 nan 0.000 0.437 72 R N 3.310 123.755 120.500 -0.091 0.000 2.401 72 R HA -0.199 4.141 4.340 -0.000 0.000 0.210 72 R C -1.062 175.290 176.300 0.088 0.000 1.054 72 R CA 1.685 57.776 56.100 -0.015 0.000 0.789 72 R CB -2.618 27.682 30.300 -0.001 0.000 0.869 72 R HN 0.640 nan 8.270 nan 0.000 0.406 73 P HA -0.189 nan 4.420 nan 0.000 0.016 73 P C 0.893 178.352 177.300 0.264 0.000 0.560 73 P CA 1.173 64.400 63.100 0.211 0.000 1.031 73 P CB -1.173 30.742 31.700 0.359 0.000 1.898 74 V N -1.907 118.118 119.914 0.185 0.000 2.359 74 V HA -0.292 3.828 4.120 -0.000 0.000 0.208 74 V C 1.297 177.549 176.094 0.262 0.000 0.887 74 V CA 2.065 64.463 62.300 0.164 0.000 1.033 74 V CB -1.493 30.385 31.823 0.093 0.000 0.727 74 V HN 0.299 nan 8.190 nan 0.000 0.545 75 L N -1.503 119.841 121.223 0.202 0.000 2.679 75 L HA 0.624 4.964 4.340 -0.000 0.000 0.238 75 L C -2.020 174.944 176.870 0.156 0.000 1.330 75 L CA -2.364 52.613 54.840 0.227 0.000 0.935 75 L CB -0.818 41.362 42.059 0.203 0.000 1.243 75 L HN 0.355 nan 8.230 nan 0.000 0.484 76 P HA -0.022 nan 4.420 nan 0.000 0.234 76 P C 0.172 177.516 177.300 0.075 0.000 1.167 76 P CA 0.577 63.730 63.100 0.089 0.000 0.763 76 P CB 0.223 31.970 31.700 0.079 0.000 0.835 77 E N -1.883 118.391 120.200 0.123 0.000 2.660 77 E HA -0.290 4.060 4.350 -0.000 0.000 0.260 77 E C 0.576 177.225 176.600 0.082 0.000 1.122 77 E CA 0.813 57.304 56.400 0.153 0.000 0.755 77 E CB -2.042 27.633 29.700 -0.042 0.000 1.345 77 E HN 0.361 nan 8.360 nan 0.000 0.421 78 D N -0.356 120.074 120.400 0.049 0.000 2.120 78 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 78 D C 2.013 178.288 176.300 -0.041 0.000 0.972 78 D CA 1.806 55.806 54.000 -0.000 0.000 0.837 78 D CB 0.179 40.974 40.800 -0.008 0.000 0.989 78 D HN 0.272 nan 8.370 nan 0.000 0.469 79 I N -1.678 118.854 120.570 -0.064 0.000 2.315 79 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 79 I C 1.994 178.011 176.117 -0.167 0.000 1.125 79 I CA 1.602 62.785 61.300 -0.195 0.000 1.392 79 I CB -1.914 35.941 38.000 -0.241 0.000 1.065 79 I HN 0.206 nan 8.210 nan 0.000 0.424 80 H N 1.488 120.496 119.070 -0.104 0.000 2.524 80 H HA 0.093 4.649 4.556 -0.000 0.000 0.282 80 H C 2.230 177.501 175.328 -0.094 0.000 1.016 80 H CA 1.830 57.822 56.048 -0.093 0.000 1.270 80 H CB -0.012 29.725 29.762 -0.041 0.000 1.394 80 H HN 0.674 nan 8.280 nan 0.000 0.568 81 R N -1.607 118.888 120.500 -0.008 0.000 2.521 81 R HA 0.142 4.482 4.340 -0.000 0.000 0.289 81 R C 0.243 176.495 176.300 -0.080 0.000 0.936 81 R CA 0.226 56.304 56.100 -0.036 0.000 1.089 81 R CB 0.385 30.679 30.300 -0.010 0.000 1.348 81 R HN 0.012 nan 8.270 nan 0.000 0.536 82 D N 1.224 121.553 120.400 -0.118 0.000 2.347 82 D HA 0.075 4.715 4.640 -0.000 0.000 0.215 82 D C -0.194 175.996 176.300 -0.183 0.000 0.976 82 D CA 0.610 54.515 54.000 -0.158 0.000 0.884 82 D CB 0.378 41.057 40.800 -0.202 0.000 0.915 82 D HN -0.002 nan 8.370 nan 0.000 0.526 83 I N 0.256 120.713 120.570 -0.188 0.000 2.465 83 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 83 I C -0.209 175.813 176.117 -0.158 0.000 1.014 83 I CA -1.023 60.157 61.300 -0.200 0.000 1.093 83 I CB 1.947 39.791 38.000 -0.260 0.000 1.267 83 I HN -0.123 nan 8.210 nan 0.000 0.431 84 E N 3.529 123.653 120.200 -0.127 0.000 2.308 84 E HA 0.624 4.973 4.350 -0.000 0.000 0.275 84 E C -2.023 174.538 176.600 -0.066 0.000 0.890 84 E CA -0.455 55.887 56.400 -0.096 0.000 0.754 84 E CB 2.399 32.055 29.700 -0.072 0.000 1.207 84 E HN 0.480 nan 8.360 nan 0.000 0.426 85 V N 4.959 124.849 119.914 -0.041 0.000 2.350 85 V HA 0.368 4.488 4.120 -0.000 0.000 0.276 85 V C 0.054 176.175 176.094 0.045 0.000 1.028 85 V CA -0.557 61.744 62.300 0.002 0.000 0.860 85 V CB 0.960 32.791 31.823 0.012 0.000 0.990 85 V HN 0.536 nan 8.190 nan 0.000 0.453 86 V N 2.192 122.130 119.914 0.040 0.000 2.769 86 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 86 V C 0.174 176.309 176.094 0.068 0.000 1.058 86 V CA -0.546 61.792 62.300 0.063 0.000 0.952 86 V CB 1.910 33.761 31.823 0.048 0.000 1.019 86 V HN 0.754 nan 8.190 nan 0.000 0.445 87 T N 2.364 116.967 114.554 0.082 0.000 2.997 87 T HA 0.203 4.553 4.350 -0.000 0.000 0.311 87 T C -0.023 174.723 174.700 0.076 0.000 1.079 87 T CA -0.067 62.081 62.100 0.079 0.000 0.982 87 T CB -0.366 68.553 68.868 0.086 0.000 1.032 87 T HN 0.927 nan 8.240 nan 0.000 0.581 88 D N 2.555 123.001 120.400 0.077 0.000 2.405 88 D HA -0.108 4.532 4.640 -0.000 0.000 0.232 88 D C 1.493 177.849 176.300 0.094 0.000 1.240 88 D CA -0.366 53.683 54.000 0.082 0.000 0.881 88 D CB 0.476 41.331 40.800 0.093 0.000 1.222 88 D HN 0.179 nan 8.370 nan 0.000 0.482 89 M N 1.944 121.598 119.600 0.091 0.000 2.706 89 M HA -0.270 4.209 4.480 -0.000 0.000 0.266 89 M C 2.108 178.448 176.300 0.066 0.000 1.060 89 M CA 1.965 57.305 55.300 0.067 0.000 1.070 89 M CB -1.306 31.348 32.600 0.089 0.000 1.241 89 M HN 0.727 nan 8.290 nan 0.000 0.488 90 W N -0.400 120.913 121.300 0.020 0.000 2.350 90 W HA -0.096 4.564 4.660 -0.000 0.000 0.289 90 W C 1.447 177.980 176.519 0.023 0.000 1.215 90 W CA 2.335 59.692 57.345 0.020 0.000 1.236 90 W CB -0.143 29.326 29.460 0.016 0.000 1.130 90 W HN 0.673 nan 8.180 nan 0.000 0.541 91 G N -0.564 108.360 108.800 0.207 0.000 2.173 91 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.142 91 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.142 91 G C 0.178 175.157 174.900 0.132 0.000 1.019 91 G CA -0.308 44.873 45.100 0.134 0.000 0.699 91 G HN 0.245 nan 8.290 nan 0.000 0.495 92 R N 1.178 121.767 120.500 0.148 0.000 2.441 92 R HA 0.555 4.895 4.340 -0.000 0.000 0.284 92 R C -2.433 173.916 176.300 0.081 0.000 1.070 92 R CA -1.253 54.911 56.100 0.108 0.000 1.047 92 R CB 1.004 31.367 30.300 0.106 0.000 1.016 92 R HN 0.094 nan 8.270 nan 0.000 0.477 93 P HA 0.211 nan 4.420 nan 0.000 0.282 93 P C -1.164 176.164 177.300 0.045 0.000 1.262 93 P CA -0.107 63.026 63.100 0.055 0.000 0.773 93 P CB 1.094 32.823 31.700 0.049 0.000 0.879 94 R N 1.605 122.127 120.500 0.036 0.000 2.888 94 R HA 0.644 4.984 4.340 -0.000 0.000 0.266 94 R C -0.815 175.483 176.300 -0.003 0.000 1.020 94 R CA -1.205 54.904 56.100 0.016 0.000 0.963 94 R CB 2.205 32.514 30.300 0.016 0.000 1.197 94 R HN 0.233 nan 8.270 nan 0.000 0.481 95 V N 2.122 122.019 119.914 -0.027 0.000 2.483 95 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 95 V C 0.036 176.096 176.094 -0.057 0.000 1.035 95 V CA -0.767 61.504 62.300 -0.049 0.000 0.896 95 V CB 1.679 33.461 31.823 -0.069 0.000 0.986 95 V HN 0.561 nan 8.190 nan 0.000 0.447 96 R N 3.972 124.434 120.500 -0.064 0.000 2.393 96 R HA 0.615 4.955 4.340 -0.000 0.000 0.315 96 R C -1.707 174.535 176.300 -0.096 0.000 0.952 96 R CA -0.880 55.179 56.100 -0.068 0.000 0.842 96 R CB 1.719 31.988 30.300 -0.051 0.000 1.163 96 R HN 0.353 nan 8.270 nan 0.000 0.450 97 L N 2.631 123.791 121.223 -0.104 0.000 2.322 97 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 97 L C 0.520 177.314 176.870 -0.128 0.000 1.014 97 L CA -0.252 54.507 54.840 -0.136 0.000 0.815 97 L CB 1.646 43.608 42.059 -0.160 0.000 1.247 97 L HN 0.748 nan 8.230 nan 0.000 0.421 98 T N -0.710 113.761 114.554 -0.138 0.000 2.910 98 T HA 0.898 5.248 4.350 -0.000 0.000 0.287 98 T C 0.391 174.996 174.700 -0.158 0.000 1.050 98 T CA -0.156 61.867 62.100 -0.127 0.000 1.011 98 T CB 1.804 70.614 68.868 -0.097 0.000 1.195 98 T HN 1.079 nan 8.240 nan 0.000 0.540 99 G N 0.767 109.482 108.800 -0.142 0.000 2.547 99 G HA2 0.040 4.000 3.960 -0.000 0.000 0.271 99 G HA3 0.040 4.000 3.960 -0.000 0.000 0.271 99 G C 1.135 175.896 174.900 -0.233 0.000 1.209 99 G CA 0.895 45.899 45.100 -0.159 0.000 0.959 99 G HN 1.717 nan 8.290 nan 0.000 0.563 100 A N -1.116 121.539 122.820 -0.275 0.000 1.859 100 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 100 A C 2.938 180.124 177.584 -0.663 0.000 1.198 100 A CA 4.109 55.860 52.037 -0.476 0.000 0.629 100 A CB -0.880 17.927 19.000 -0.322 0.000 0.830 100 A HN 1.627 nan 8.150 nan 0.000 0.446 101 I N -0.312 119.978 120.570 -0.466 0.000 2.361 101 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 101 I C 3.008 178.917 176.117 -0.347 0.000 1.133 101 I CA 0.931 61.969 61.300 -0.437 0.000 1.413 101 I CB -1.964 35.753 38.000 -0.471 0.000 1.073 101 I HN 0.609 nan 8.210 nan 0.000 0.424 102 A N -0.429 122.213 122.820 -0.296 0.000 1.933 102 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 102 A C 2.204 179.669 177.584 -0.199 0.000 1.175 102 A CA 1.448 53.356 52.037 -0.216 0.000 0.628 102 A CB -0.444 18.451 19.000 -0.175 0.000 0.814 102 A HN 0.493 nan 8.150 nan 0.000 0.444 103 E N -0.247 119.797 120.200 -0.260 0.000 2.017 103 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 103 E C 1.883 178.417 176.600 -0.110 0.000 0.997 103 E CA 1.513 57.787 56.400 -0.210 0.000 0.804 103 E CB -0.776 28.767 29.700 -0.263 0.000 0.757 103 E HN 0.746 nan 8.360 nan 0.000 0.448 104 Y N 0.555 120.829 120.300 -0.043 0.000 2.114 104 Y HA -0.115 4.435 4.550 -0.000 0.000 0.282 104 Y C 1.979 177.794 175.900 -0.141 0.000 1.165 104 Y CA 0.675 58.774 58.100 -0.002 0.000 1.148 104 Y CB -0.899 37.627 38.460 0.110 0.000 0.972 104 Y HN -0.043 nan 8.280 nan 0.000 0.504 105 L N 0.263 121.426 121.223 -0.099 0.000 2.998 105 L HA 0.298 4.638 4.340 -0.000 0.000 0.234 105 L C 1.825 178.606 176.870 -0.150 0.000 1.350 105 L CA -0.106 54.572 54.840 -0.269 0.000 1.202 105 L CB -0.684 41.196 42.059 -0.299 0.000 1.583 105 L HN 0.153 nan 8.230 nan 0.000 0.456 106 A N 0.506 123.285 122.820 -0.068 0.000 1.849 106 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 106 A C 1.684 179.248 177.584 -0.033 0.000 1.202 106 A CA 2.197 54.212 52.037 -0.036 0.000 0.629 106 A CB -0.236 18.772 19.000 0.013 0.000 0.834 106 A HN 0.486 nan 8.150 nan 0.000 0.447 107 D N -1.368 119.030 120.400 -0.005 0.000 2.593 107 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 107 D C 0.003 176.305 176.300 0.003 0.000 1.257 107 D CA 0.266 54.267 54.000 0.002 0.000 0.828 107 D CB 0.355 41.171 40.800 0.027 0.000 1.049 107 D HN 0.329 nan 8.370 nan 0.000 0.490 108 V N -2.048 117.848 119.914 -0.031 0.000 2.837 108 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 108 V C 0.234 176.288 176.094 -0.066 0.000 1.059 108 V CA -0.394 61.891 62.300 -0.024 0.000 1.004 108 V CB 1.749 33.556 31.823 -0.026 0.000 1.045 108 V HN -0.037 nan 8.190 nan 0.000 0.465 109 T N 3.657 118.172 114.554 -0.065 0.000 2.794 109 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 109 T C -0.328 174.238 174.700 -0.222 0.000 0.987 109 T CA -0.141 61.863 62.100 -0.160 0.000 0.993 109 T CB 1.035 69.801 68.868 -0.171 0.000 0.939 109 T HN 0.757 nan 8.240 nan 0.000 0.449 110 I N 3.712 124.110 120.570 -0.286 0.000 2.378 110 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 110 I C -0.246 175.704 176.117 -0.279 0.000 0.992 110 I CA -1.114 60.069 61.300 -0.195 0.000 1.154 110 I CB 0.879 38.810 38.000 -0.116 0.000 1.315 110 I HN 0.732 nan 8.210 nan 0.000 0.448 111 H N 3.625 122.695 119.070 0.001 0.000 2.505 111 H HA 0.725 5.281 4.556 -0.000 0.000 0.338 111 H C -0.372 174.955 175.328 -0.000 0.000 1.057 111 H CA -0.328 55.720 56.048 0.001 0.000 1.202 111 H CB 2.194 31.958 29.762 0.004 0.000 1.466 111 H HN 0.674 nan 8.280 nan 0.000 0.499 112 V N 0.559 120.544 119.914 0.118 0.000 3.001 112 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 112 V C -0.215 175.912 176.094 0.055 0.000 1.099 112 V CA -0.696 61.643 62.300 0.065 0.000 0.989 112 V CB 2.262 34.104 31.823 0.032 0.000 1.040 112 V HN 0.652 nan 8.190 nan 0.000 0.434 113 S N 1.875 117.597 115.700 0.037 0.000 2.541 113 S HA 0.885 5.355 4.470 -0.000 0.000 0.271 113 S C -1.392 173.223 174.600 0.025 0.000 1.133 113 S CA -0.576 57.641 58.200 0.028 0.000 0.876 113 S CB 1.414 64.625 63.200 0.018 0.000 1.105 113 S HN 1.506 nan 8.310 nan 0.000 0.470 114 L N 1.188 122.427 121.223 0.027 0.000 2.350 114 L HA 1.013 5.353 4.340 -0.000 0.000 0.260 114 L C -0.015 176.874 176.870 0.031 0.000 1.015 114 L CA -0.532 54.330 54.840 0.036 0.000 0.821 114 L CB 1.249 43.339 42.059 0.050 0.000 1.370 114 L HN 0.626 nan 8.230 nan 0.000 0.416 115 T N -1.236 113.343 114.554 0.042 0.000 2.731 115 T HA 0.816 5.166 4.350 -0.000 0.000 0.300 115 T C -2.128 172.610 174.700 0.065 0.000 1.283 115 T CA -0.339 61.756 62.100 -0.008 0.000 1.005 115 T CB 1.067 69.906 68.868 -0.048 0.000 1.420 115 T HN 1.272 nan 8.240 nan 0.000 0.503 116 H N -0.069 118.988 119.070 -0.021 0.000 3.163 116 H HA 0.667 5.223 4.556 -0.000 0.000 0.322 116 H C -1.465 173.864 175.328 0.003 0.000 1.047 116 H CA -0.851 55.191 56.048 -0.009 0.000 1.418 116 H CB 0.969 30.725 29.762 -0.011 0.000 2.016 116 H HN 0.513 nan 8.280 nan 0.000 0.454 117 E N 3.952 124.177 120.200 0.042 0.000 2.307 117 E HA 0.471 4.821 4.350 -0.000 0.000 0.280 117 E C 0.326 176.955 176.600 0.047 0.000 0.900 117 E CA 0.071 56.481 56.400 0.016 0.000 0.790 117 E CB 1.493 31.184 29.700 -0.015 0.000 1.261 117 E HN 1.330 nan 8.360 nan 0.000 0.405 118 G N 5.235 114.068 108.800 0.054 0.000 2.498 118 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 118 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 118 G C 0.167 175.103 174.900 0.061 0.000 1.170 118 G CA 0.174 45.303 45.100 0.048 0.000 0.944 118 G HN 0.549 nan 8.290 nan 0.000 0.567 119 D N 1.616 122.047 120.400 0.051 0.000 2.325 119 D HA 0.365 5.005 4.640 -0.000 0.000 0.234 119 D C 1.126 177.461 176.300 0.059 0.000 1.122 119 D CA 1.489 55.520 54.000 0.053 0.000 0.850 119 D CB 0.119 40.945 40.800 0.044 0.000 0.921 119 D HN 0.779 nan 8.370 nan 0.000 0.513 120 T N -1.999 112.594 114.554 0.065 0.000 2.971 120 T HA 0.723 5.073 4.350 -0.000 0.000 0.304 120 T C -0.757 173.989 174.700 0.077 0.000 1.038 120 T CA -0.824 61.315 62.100 0.065 0.000 1.007 120 T CB 2.025 70.927 68.868 0.056 0.000 1.055 120 T HN -0.093 nan 8.240 nan 0.000 0.451 121 A N 2.548 125.410 122.820 0.069 0.000 2.299 121 A HA 1.084 5.404 4.320 -0.000 0.000 0.332 121 A C 0.093 177.715 177.584 0.063 0.000 1.131 121 A CA -0.428 51.656 52.037 0.078 0.000 0.844 121 A CB 1.053 20.069 19.000 0.026 0.000 1.251 121 A HN 2.002 nan 8.150 nan 0.000 0.486 122 A N -0.897 121.960 122.820 0.061 0.000 2.608 122 A HA 0.918 5.238 4.320 -0.000 0.000 0.292 122 A C -0.623 176.984 177.584 0.038 0.000 1.066 122 A CA 0.097 52.161 52.037 0.046 0.000 0.676 122 A CB 0.682 19.703 19.000 0.036 0.000 1.277 122 A HN 2.684 nan 8.150 nan 0.000 0.413 123 A N -0.649 122.187 122.820 0.028 0.000 2.586 123 A HA 0.900 5.220 4.320 -0.000 0.000 0.290 123 A C -1.606 175.987 177.584 0.016 0.000 1.086 123 A CA -0.025 52.025 52.037 0.021 0.000 0.665 123 A CB 1.076 20.086 19.000 0.017 0.000 1.279 123 A HN 2.353 nan 8.150 nan 0.000 0.423 124 V N -0.192 119.732 119.914 0.016 0.000 2.817 124 V HA 0.804 4.923 4.120 -0.000 0.000 0.303 124 V C -0.454 175.656 176.094 0.027 0.000 1.151 124 V CA 0.383 62.694 62.300 0.019 0.000 0.929 124 V CB 1.491 33.324 31.823 0.018 0.000 1.030 124 V HN 2.328 nan 8.190 nan 0.000 0.427 125 A N 5.460 128.298 122.820 0.030 0.000 2.386 125 A HA 1.003 5.323 4.320 -0.000 0.000 0.308 125 A C -1.109 176.514 177.584 0.065 0.000 1.128 125 A CA -0.637 51.428 52.037 0.046 0.000 0.789 125 A CB 2.173 21.191 19.000 0.029 0.000 1.325 125 A HN 1.370 nan 8.150 nan 0.000 0.437 126 I N 0.691 121.318 120.570 0.095 0.000 2.607 126 I HA 0.405 4.574 4.170 -0.000 0.000 0.290 126 I C -1.417 174.770 176.117 0.117 0.000 1.129 126 I CA -0.476 60.888 61.300 0.107 0.000 1.042 126 I CB 1.313 39.388 38.000 0.126 0.000 1.242 126 I HN 0.640 nan 8.210 nan 0.000 0.421 127 L N 4.779 126.067 121.223 0.107 0.000 2.272 127 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 127 L C 0.333 177.277 176.870 0.122 0.000 1.032 127 L CA -0.018 54.883 54.840 0.103 0.000 0.810 127 L CB 0.986 43.125 42.059 0.134 0.000 1.205 127 L HN 0.594 nan 8.230 nan 0.000 0.422 128 E N 2.241 122.502 120.200 0.102 0.000 2.151 128 E HA 0.606 4.956 4.350 -0.000 0.000 0.275 128 E C -0.588 176.076 176.600 0.107 0.000 0.936 128 E CA -0.888 55.577 56.400 0.108 0.000 0.777 128 E CB 1.904 31.667 29.700 0.106 0.000 1.108 128 E HN 0.672 nan 8.360 nan 0.000 0.401 129 A N 5.038 127.934 122.820 0.126 0.000 2.462 129 A HA 0.275 4.595 4.320 -0.000 0.000 0.243 129 A C -1.815 175.816 177.584 0.078 0.000 1.076 129 A CA -0.936 51.174 52.037 0.121 0.000 0.773 129 A CB -0.329 18.737 19.000 0.109 0.000 1.010 129 A HN 0.387 nan 8.150 nan 0.000 0.493 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.128 63.100 0.047 0.000 0.800 130 P CB 0.000 31.723 31.700 0.038 0.000 0.726