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 3lg7_1_C DATA FIRST_RESID 1 DATA SEQUENCE RDKFMDEFFK QVEEIRQYID RIAENVEEVA RQHQAILASP NPNWFDISQL DATA SEQUENCE LWLMADIKET ANEVRKKLKE IEQSIEQEEX XXXSSADLKI RKRQHEELER DATA SEQUENCE KFREVMKEYN ATQQDYRKRA RKRNLE 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.389 176.300 0.148 0.000 0.893 1 R CA 0.000 56.235 56.100 0.225 0.000 0.921 1 R CB 0.000 30.375 30.300 0.124 0.000 0.687 2 D N 1.096 121.542 120.400 0.075 0.000 2.133 2 D HA -0.227 4.417 4.640 0.007 0.000 0.192 2 D C 1.550 177.864 176.300 0.024 0.000 1.001 2 D CA 2.544 56.579 54.000 0.059 0.000 0.844 2 D CB -0.125 40.692 40.800 0.029 0.000 0.944 2 D HN 0.290 nan 8.370 nan 0.000 0.447 3 K N -0.014 120.326 120.400 -0.101 0.000 2.097 3 K HA -0.118 4.206 4.320 0.007 0.000 0.206 3 K C 2.170 178.653 176.600 -0.196 0.000 1.049 3 K CA 0.915 57.070 56.287 -0.220 0.000 0.933 3 K CB -1.322 30.912 32.500 -0.443 0.000 0.717 3 K HN 0.220 nan 8.250 nan 0.000 0.442 4 F N 0.707 120.690 119.950 0.055 0.000 2.367 4 F HA 0.326 4.855 4.527 0.003 0.000 0.298 4 F C 2.578 178.429 175.800 0.086 0.000 1.094 4 F CA 0.735 58.768 58.000 0.054 0.000 1.409 4 F CB -0.361 38.652 39.000 0.022 0.000 1.064 4 F HN 0.017 nan 8.300 nan 0.000 0.528 5 M N -0.386 119.368 119.600 0.256 0.000 2.236 5 M HA -0.137 4.347 4.480 0.007 0.000 0.266 5 M C 1.694 178.219 176.300 0.375 0.000 1.070 5 M CA 1.268 56.722 55.300 0.257 0.000 1.137 5 M CB -0.996 31.751 32.600 0.245 0.000 1.378 5 M HN 0.089 nan 8.290 nan 0.000 0.426 6 D N 0.511 121.084 120.400 0.288 0.000 2.123 6 D HA -0.234 4.410 4.640 0.007 0.000 0.196 6 D C 1.868 178.301 176.300 0.222 0.000 0.992 6 D CA 1.600 55.755 54.000 0.260 0.000 0.833 6 D CB 0.172 41.042 40.800 0.116 0.000 0.954 6 D HN 0.331 nan 8.370 nan 0.000 0.455 7 E N -0.757 119.548 120.200 0.175 0.000 2.072 7 E HA -0.165 4.190 4.350 0.007 0.000 0.191 7 E C 1.858 178.538 176.600 0.133 0.000 0.985 7 E CA 0.858 57.340 56.400 0.137 0.000 0.801 7 E CB -0.667 29.123 29.700 0.149 0.000 0.750 7 E HN 0.420 nan 8.360 nan 0.000 0.452 8 F N 0.072 120.036 119.950 0.023 0.000 2.126 8 F HA -0.140 4.391 4.527 0.006 0.000 0.299 8 F C 1.650 177.372 175.800 -0.130 0.000 1.096 8 F CA 1.609 59.553 58.000 -0.093 0.000 1.255 8 F CB -0.527 38.345 39.000 -0.212 0.000 0.997 8 F HN 0.077 nan 8.300 nan 0.000 0.479 9 F N 0.791 120.637 119.950 -0.174 0.000 2.293 9 F HA -0.043 4.488 4.527 0.007 0.000 0.300 9 F C 2.604 178.277 175.800 -0.211 0.000 1.086 9 F CA 1.463 59.304 58.000 -0.265 0.000 1.375 9 F CB -0.910 38.065 39.000 -0.042 0.000 1.045 9 F HN 0.042 nan 8.300 nan 0.000 0.516 10 K N 0.293 120.714 120.400 0.034 0.000 2.057 10 K HA -0.178 4.146 4.320 0.007 0.000 0.206 10 K C 1.763 178.308 176.600 -0.091 0.000 1.050 10 K CA 1.660 57.938 56.287 -0.016 0.000 0.935 10 K CB -1.031 31.474 32.500 0.008 0.000 0.715 10 K HN 0.390 nan 8.250 nan 0.000 0.439 11 Q N -0.136 119.584 119.800 -0.133 0.000 2.046 11 Q HA -0.056 4.288 4.340 0.007 0.000 0.200 11 Q C 2.318 178.188 176.000 -0.217 0.000 0.975 11 Q CA 1.506 57.219 55.803 -0.149 0.000 0.836 11 Q CB -0.305 28.366 28.738 -0.112 0.000 0.896 11 Q HN 0.343 nan 8.270 nan 0.000 0.428 12 V N 0.973 120.670 119.914 -0.362 0.000 2.287 12 V HA -0.287 3.837 4.120 0.007 0.000 0.248 12 V C 2.188 178.176 176.094 -0.176 0.000 1.053 12 V CA 2.078 64.191 62.300 -0.312 0.000 1.027 12 V CB -0.501 31.067 31.823 -0.425 0.000 0.646 12 V HN 0.349 nan 8.190 nan 0.000 0.447 13 E N 0.467 120.583 120.200 -0.141 0.000 2.058 13 E HA -0.235 4.119 4.350 0.007 0.000 0.194 13 E C 2.193 178.687 176.600 -0.176 0.000 0.997 13 E CA 1.781 58.111 56.400 -0.117 0.000 0.801 13 E CB -0.271 29.378 29.700 -0.085 0.000 0.746 13 E HN 0.651 nan 8.360 nan 0.000 0.450 14 E N -0.349 119.720 120.200 -0.219 0.000 2.110 14 E HA -0.161 4.193 4.350 0.007 0.000 0.193 14 E C 2.214 178.561 176.600 -0.421 0.000 0.988 14 E CA 1.139 57.313 56.400 -0.377 0.000 0.804 14 E CB -0.145 29.354 29.700 -0.334 0.000 0.745 14 E HN 0.397 nan 8.360 nan 0.000 0.458 15 I N 0.516 120.960 120.570 -0.210 0.000 2.202 15 I HA -0.248 3.927 4.170 0.007 0.000 0.242 15 I C 2.583 178.648 176.117 -0.086 0.000 1.091 15 I CA 0.914 62.151 61.300 -0.105 0.000 1.368 15 I CB -0.273 37.666 38.000 -0.101 0.000 1.058 15 I HN 0.010 nan 8.210 nan 0.000 0.410 16 R N 0.546 120.987 120.500 -0.099 0.000 2.103 16 R HA -0.242 4.102 4.340 0.007 0.000 0.242 16 R C 2.355 178.621 176.300 -0.057 0.000 1.142 16 R CA 1.775 57.839 56.100 -0.060 0.000 0.960 16 R CB -0.313 29.952 30.300 -0.058 0.000 0.858 16 R HN 0.481 nan 8.270 nan 0.000 0.439 17 Q N -1.045 118.681 119.800 -0.123 0.000 2.079 17 Q HA -0.174 4.170 4.340 0.007 0.000 0.200 17 Q C 1.768 177.754 176.000 -0.024 0.000 0.974 17 Q CA 1.426 57.160 55.803 -0.115 0.000 0.840 17 Q CB -0.069 28.544 28.738 -0.209 0.000 0.898 17 Q HN 0.351 nan 8.270 nan 0.000 0.430 18 Y N 0.394 120.659 120.300 -0.058 0.000 2.145 18 Y HA -0.194 4.356 4.550 -0.001 0.000 0.286 18 Y C 2.017 177.887 175.900 -0.051 0.000 1.145 18 Y CA 0.602 58.662 58.100 -0.067 0.000 1.148 18 Y CB -0.499 37.899 38.460 -0.103 0.000 0.981 18 Y HN 0.119 nan 8.280 nan 0.000 0.507 19 I N -0.210 120.429 120.570 0.115 0.000 2.179 19 I HA -0.317 3.857 4.170 0.007 0.000 0.242 19 I C 2.012 178.172 176.117 0.072 0.000 1.088 19 I CA 1.591 62.949 61.300 0.097 0.000 1.357 19 I CB -0.386 37.666 38.000 0.085 0.000 1.051 19 I HN 0.122 nan 8.210 nan 0.000 0.409 20 D N 0.490 120.918 120.400 0.047 0.000 2.123 20 D HA -0.228 4.416 4.640 0.007 0.000 0.196 20 D C 2.175 178.494 176.300 0.031 0.000 0.992 20 D CA 1.143 55.161 54.000 0.031 0.000 0.833 20 D CB -0.367 40.441 40.800 0.014 0.000 0.954 20 D HN 0.274 nan 8.370 nan 0.000 0.455 21 R N 0.555 121.084 120.500 0.048 0.000 2.091 21 R HA -0.114 4.230 4.340 0.007 0.000 0.238 21 R C 2.406 178.710 176.300 0.005 0.000 1.136 21 R CA 0.935 57.059 56.100 0.041 0.000 0.959 21 R CB -0.262 30.089 30.300 0.085 0.000 0.856 21 R HN 0.188 nan 8.270 nan 0.000 0.437 22 I N 0.719 121.293 120.570 0.007 0.000 2.202 22 I HA -0.221 3.953 4.170 0.007 0.000 0.242 22 I C 2.668 178.757 176.117 -0.047 0.000 1.091 22 I CA 1.152 62.426 61.300 -0.042 0.000 1.368 22 I CB -0.543 37.459 38.000 0.004 0.000 1.058 22 I HN 0.280 nan 8.210 nan 0.000 0.410 23 A N 0.899 123.718 122.820 -0.001 0.000 1.869 23 A HA -0.305 4.019 4.320 0.007 0.000 0.218 23 A C 2.205 179.783 177.584 -0.009 0.000 1.203 23 A CA 2.311 54.349 52.037 0.003 0.000 0.638 23 A CB -0.865 18.147 19.000 0.021 0.000 0.831 23 A HN 0.478 nan 8.150 nan 0.000 0.450 24 E N -0.468 119.728 120.200 -0.006 0.000 2.085 24 E HA -0.190 4.164 4.350 0.007 0.000 0.194 24 E C 1.849 178.437 176.600 -0.021 0.000 0.994 24 E CA 1.182 57.578 56.400 -0.006 0.000 0.801 24 E CB -0.203 29.500 29.700 0.004 0.000 0.743 24 E HN 0.557 nan 8.360 nan 0.000 0.453 25 N N 0.157 118.831 118.700 -0.043 0.000 2.244 25 N HA -0.106 4.638 4.740 0.007 0.000 0.183 25 N C 1.758 177.210 175.510 -0.097 0.000 1.016 25 N CA 0.665 53.671 53.050 -0.072 0.000 0.866 25 N CB -0.069 38.347 38.487 -0.118 0.000 0.980 25 N HN 0.018 nan 8.380 nan 0.000 0.430 26 V N 1.541 121.397 119.914 -0.096 0.000 2.453 26 V HA -0.157 3.967 4.120 0.007 0.000 0.247 26 V C 2.685 178.771 176.094 -0.013 0.000 1.048 26 V CA 2.238 64.505 62.300 -0.056 0.000 1.049 26 V CB -1.036 30.781 31.823 -0.010 0.000 0.672 26 V HN 0.448 nan 8.190 nan 0.000 0.457 27 E N 0.043 120.235 120.200 -0.012 0.000 2.085 27 E HA -0.299 4.056 4.350 0.007 0.000 0.194 27 E C 2.147 178.732 176.600 -0.025 0.000 0.994 27 E CA 1.737 58.134 56.400 -0.006 0.000 0.801 27 E CB -0.765 28.936 29.700 0.001 0.000 0.743 27 E HN 0.608 nan 8.360 nan 0.000 0.453 28 E N -0.611 119.569 120.200 -0.034 0.000 2.072 28 E HA -0.100 4.254 4.350 0.007 0.000 0.191 28 E C 2.384 178.929 176.600 -0.092 0.000 0.985 28 E CA 0.967 57.344 56.400 -0.039 0.000 0.801 28 E CB -0.523 29.168 29.700 -0.015 0.000 0.750 28 E HN 0.519 nan 8.360 nan 0.000 0.452 29 V N 0.890 120.729 119.914 -0.126 0.000 2.324 29 V HA -0.295 3.829 4.120 0.007 0.000 0.250 29 V C 2.628 178.463 176.094 -0.433 0.000 1.060 29 V CA 2.041 64.178 62.300 -0.272 0.000 1.042 29 V CB -1.026 30.702 31.823 -0.159 0.000 0.650 29 V HN 0.569 nan 8.190 nan 0.000 0.450 30 A N -0.113 122.591 122.820 -0.193 0.000 1.933 30 A HA -0.214 4.110 4.320 0.007 0.000 0.218 30 A C 2.355 179.896 177.584 -0.072 0.000 1.175 30 A CA 1.712 53.698 52.037 -0.085 0.000 0.628 30 A CB -0.453 18.560 19.000 0.023 0.000 0.814 30 A HN 0.548 nan 8.150 nan 0.000 0.444 31 R N -0.807 119.651 120.500 -0.071 0.000 2.075 31 R HA -0.113 4.231 4.340 0.007 0.000 0.232 31 R C 2.242 178.509 176.300 -0.056 0.000 1.126 31 R CA 1.287 57.364 56.100 -0.037 0.000 0.963 31 R CB -0.362 29.926 30.300 -0.020 0.000 0.858 31 R HN 0.514 nan 8.270 nan 0.000 0.435 32 Q N 0.332 120.057 119.800 -0.125 0.000 2.084 32 Q HA -0.150 4.195 4.340 0.007 0.000 0.202 32 Q C 1.969 177.897 176.000 -0.120 0.000 0.978 32 Q CA 1.640 57.367 55.803 -0.127 0.000 0.844 32 Q CB -0.548 28.092 28.738 -0.162 0.000 0.898 32 Q HN 0.657 nan 8.270 nan 0.000 0.426 33 H N 0.301 119.254 119.070 -0.195 0.000 2.290 33 H HA -0.169 4.391 4.556 0.007 0.000 0.298 33 H C 2.342 177.644 175.328 -0.043 0.000 1.087 33 H CA 1.403 57.302 56.048 -0.249 0.000 1.291 33 H CB 0.127 29.756 29.762 -0.221 0.000 1.369 33 H HN 0.296 nan 8.280 nan 0.000 0.492 34 Q N 0.817 120.681 119.800 0.107 0.000 2.084 34 Q HA -0.164 4.180 4.340 0.007 0.000 0.202 34 Q C 2.394 178.420 176.000 0.044 0.000 0.978 34 Q CA 1.463 57.311 55.803 0.075 0.000 0.844 34 Q CB -0.081 28.687 28.738 0.050 0.000 0.898 34 Q HN 0.472 nan 8.270 nan 0.000 0.426 35 A N 0.412 123.243 122.820 0.018 0.000 1.897 35 A HA -0.105 4.219 4.320 0.007 0.000 0.215 35 A C 2.022 179.596 177.584 -0.017 0.000 1.181 35 A CA 1.188 53.221 52.037 -0.008 0.000 0.620 35 A CB -0.596 18.392 19.000 -0.021 0.000 0.821 35 A HN 0.488 nan 8.150 nan 0.000 0.443 36 I N -0.412 120.162 120.570 0.006 0.000 2.208 36 I HA -0.247 3.927 4.170 0.007 0.000 0.245 36 I C 1.948 178.100 176.117 0.057 0.000 1.097 36 I CA 1.250 62.568 61.300 0.030 0.000 1.363 36 I CB -0.147 37.921 38.000 0.113 0.000 1.051 36 I HN 0.254 nan 8.210 nan 0.000 0.413 37 L N -0.305 120.976 121.223 0.097 0.000 2.567 37 L HA 0.127 4.471 4.340 0.007 0.000 0.225 37 L C 2.425 179.316 176.870 0.035 0.000 1.119 37 L CA 0.187 55.077 54.840 0.083 0.000 0.871 37 L CB -0.313 41.821 42.059 0.126 0.000 1.036 37 L HN 0.155 nan 8.230 nan 0.000 0.459 38 A N -0.084 122.748 122.820 0.019 0.000 1.878 38 A HA -0.004 4.320 4.320 0.007 0.000 0.213 38 A C 1.474 179.049 177.584 -0.016 0.000 1.192 38 A CA 0.817 52.856 52.037 0.004 0.000 0.619 38 A CB -0.301 18.701 19.000 0.002 0.000 0.837 38 A HN 0.387 nan 8.150 nan 0.000 0.446 39 S N -0.151 115.527 115.700 -0.036 0.000 2.601 39 S HA 0.380 4.854 4.470 0.007 0.000 0.271 39 S C -1.292 173.272 174.600 -0.061 0.000 1.305 39 S CA -0.747 57.419 58.200 -0.057 0.000 1.022 39 S CB 0.825 63.969 63.200 -0.093 0.000 0.940 39 S HN 0.232 nan 8.310 nan 0.000 0.525 40 P HA -0.099 nan 4.420 nan 0.000 0.213 40 P C -0.356 176.894 177.300 -0.083 0.000 1.170 40 P CA 1.262 64.329 63.100 -0.056 0.000 0.898 40 P CB -0.374 31.297 31.700 -0.048 0.000 0.787 41 N N 0.589 119.213 118.700 -0.127 0.000 2.501 41 N HA 0.292 5.036 4.740 0.007 0.000 0.245 41 N C -2.664 172.660 175.510 -0.310 0.000 0.974 41 N CA -1.570 51.352 53.050 -0.215 0.000 0.941 41 N CB 0.489 38.843 38.487 -0.222 0.000 1.122 41 N HN 0.063 nan 8.380 nan 0.000 0.507 42 P HA -0.042 nan 4.420 nan 0.000 0.265 42 P C -0.637 176.291 177.300 -0.620 0.000 1.187 42 P CA 0.034 62.917 63.100 -0.362 0.000 0.766 42 P CB 0.456 32.016 31.700 -0.235 0.000 0.820 43 N N 2.047 120.391 118.700 -0.593 0.000 2.447 43 N HA -0.073 4.672 4.740 0.007 0.000 0.263 43 N C 1.057 176.180 175.510 -0.645 0.000 1.226 43 N CA 0.336 52.893 53.050 -0.820 0.000 0.906 43 N CB 0.199 37.855 38.487 -1.386 0.000 1.060 43 N HN 0.585 nan 8.380 nan 0.000 0.468 44 W N 1.587 122.738 121.300 -0.249 0.000 2.321 44 W HA -0.229 4.435 4.660 0.006 0.000 0.306 44 W C 1.914 178.387 176.519 -0.075 0.000 1.217 44 W CA 0.137 57.422 57.345 -0.100 0.000 1.257 44 W CB -0.538 28.922 29.460 0.000 0.000 1.145 44 W HN 0.655 nan 8.180 nan 0.000 0.509 45 F N -0.517 119.557 119.950 0.207 0.000 2.546 45 F HA -0.044 4.487 4.527 0.006 0.000 0.298 45 F C 1.439 177.288 175.800 0.082 0.000 1.120 45 F CA 0.955 59.026 58.000 0.119 0.000 1.456 45 F CB -0.869 38.171 39.000 0.067 0.000 1.088 45 F HN -0.180 nan 8.300 nan 0.000 0.572 46 D N 1.404 121.685 120.400 -0.198 0.000 2.234 46 D HA -0.004 4.640 4.640 0.007 0.000 0.205 46 D C 2.298 178.624 176.300 0.044 0.000 0.962 46 D CA 1.050 55.017 54.000 -0.055 0.000 0.855 46 D CB -0.001 40.688 40.800 -0.183 0.000 0.951 46 D HN 0.433 nan 8.370 nan 0.000 0.500 47 I N 0.983 121.604 120.570 0.086 0.000 2.333 47 I HA -0.190 3.984 4.170 0.007 0.000 0.246 47 I C 2.504 178.717 176.117 0.161 0.000 1.106 47 I CA 0.758 62.146 61.300 0.146 0.000 1.411 47 I CB -0.236 37.892 38.000 0.213 0.000 1.082 47 I HN -0.057 nan 8.210 nan 0.000 0.420 48 S N 0.638 116.447 115.700 0.182 0.000 2.382 48 S HA -0.281 4.193 4.470 0.007 0.000 0.228 48 S C 1.984 176.703 174.600 0.198 0.000 1.027 48 S CA 1.391 59.699 58.200 0.181 0.000 0.991 48 S CB -0.452 62.853 63.200 0.175 0.000 0.823 48 S HN 0.393 nan 8.310 nan 0.000 0.469 49 Q N 0.993 120.907 119.800 0.190 0.000 2.123 49 Q HA 0.064 4.408 4.340 0.007 0.000 0.199 49 Q C 2.014 178.124 176.000 0.184 0.000 0.966 49 Q CA 1.208 57.129 55.803 0.196 0.000 0.845 49 Q CB -0.720 28.121 28.738 0.171 0.000 0.907 49 Q HN 0.522 nan 8.270 nan 0.000 0.439 50 L N 0.015 121.306 121.223 0.114 0.000 2.012 50 L HA -0.125 4.219 4.340 0.007 0.000 0.210 50 L C 2.054 178.989 176.870 0.108 0.000 1.073 50 L CA 1.879 56.752 54.840 0.056 0.000 0.748 50 L CB -1.117 40.948 42.059 0.010 0.000 0.891 50 L HN 0.479 nan 8.230 nan 0.000 0.431 51 L N -0.919 120.394 121.223 0.149 0.000 2.042 51 L HA -0.253 4.092 4.340 0.007 0.000 0.210 51 L C 2.319 179.285 176.870 0.160 0.000 1.076 51 L CA 2.115 57.046 54.840 0.151 0.000 0.749 51 L CB -1.160 40.995 42.059 0.160 0.000 0.893 51 L HN 0.627 nan 8.230 nan 0.000 0.432 52 W N -0.062 121.261 121.300 0.037 0.000 2.388 52 W HA -0.197 4.469 4.660 0.010 0.000 0.294 52 W C 2.089 178.611 176.519 0.006 0.000 1.212 52 W CA 1.659 59.018 57.345 0.024 0.000 1.271 52 W CB -0.145 29.330 29.460 0.025 0.000 1.126 52 W HN 0.226 nan 8.180 nan 0.000 0.535 53 L N 0.482 121.744 121.223 0.065 0.000 2.056 53 L HA -0.271 4.073 4.340 0.007 0.000 0.207 53 L C 2.778 179.564 176.870 -0.141 0.000 1.078 53 L CA 1.537 56.338 54.840 -0.064 0.000 0.749 53 L CB -0.897 41.159 42.059 -0.005 0.000 0.901 53 L HN -0.106 nan 8.230 nan 0.000 0.433 54 M N -0.559 119.013 119.600 -0.046 0.000 2.117 54 M HA -0.196 4.288 4.480 0.007 0.000 0.262 54 M C 2.545 178.797 176.300 -0.081 0.000 1.065 54 M CA 1.850 57.153 55.300 0.006 0.000 1.114 54 M CB -0.584 32.092 32.600 0.128 0.000 1.361 54 M HN 0.337 nan 8.290 nan 0.000 0.408 55 A N 0.128 122.855 122.820 -0.156 0.000 1.902 55 A HA -0.228 4.096 4.320 0.007 0.000 0.217 55 A C 1.755 179.147 177.584 -0.319 0.000 1.181 55 A CA 2.323 54.224 52.037 -0.228 0.000 0.623 55 A CB -0.871 17.949 19.000 -0.301 0.000 0.818 55 A HN 0.484 nan 8.150 nan 0.000 0.443 56 D N -0.472 119.663 120.400 -0.443 0.000 2.144 56 D HA -0.076 4.569 4.640 0.007 0.000 0.200 56 D C 1.748 177.890 176.300 -0.262 0.000 0.978 56 D CA 1.122 54.881 54.000 -0.401 0.000 0.833 56 D CB -0.156 40.387 40.800 -0.428 0.000 0.961 56 D HN 0.487 nan 8.370 nan 0.000 0.470 57 I N 0.287 120.710 120.570 -0.246 0.000 2.179 57 I HA -0.233 3.941 4.170 0.007 0.000 0.242 57 I C 2.489 178.521 176.117 -0.142 0.000 1.088 57 I CA 0.960 62.117 61.300 -0.239 0.000 1.357 57 I CB -0.318 37.420 38.000 -0.437 0.000 1.051 57 I HN 0.032 nan 8.210 nan 0.000 0.409 58 K N 1.076 121.419 120.400 -0.095 0.000 2.044 58 K HA -0.300 4.024 4.320 0.007 0.000 0.210 58 K C 2.106 178.658 176.600 -0.079 0.000 1.049 58 K CA 2.177 58.441 56.287 -0.039 0.000 0.927 58 K CB -0.155 32.333 32.500 -0.020 0.000 0.713 58 K HN 0.303 nan 8.250 nan 0.000 0.443 59 E N -0.573 119.545 120.200 -0.136 0.000 2.051 59 E HA -0.150 4.204 4.350 0.007 0.000 0.192 59 E C 1.694 178.169 176.600 -0.208 0.000 0.991 59 E CA 1.877 58.181 56.400 -0.159 0.000 0.799 59 E CB 0.045 29.631 29.700 -0.189 0.000 0.748 59 E HN 0.338 nan 8.360 nan 0.000 0.449 60 T N 0.705 115.115 114.554 -0.240 0.000 2.674 60 T HA -0.132 4.222 4.350 0.007 0.000 0.265 60 T C 1.923 176.465 174.700 -0.263 0.000 1.039 60 T CA 1.308 63.203 62.100 -0.343 0.000 1.150 60 T CB -0.454 68.256 68.868 -0.263 0.000 0.864 60 T HN 0.343 nan 8.240 nan 0.000 0.427 61 A N 2.670 125.437 122.820 -0.089 0.000 1.903 61 A HA -0.254 4.071 4.320 0.007 0.000 0.219 61 A C 2.273 179.853 177.584 -0.006 0.000 1.191 61 A CA 1.847 53.933 52.037 0.082 0.000 0.638 61 A CB -0.816 18.329 19.000 0.241 0.000 0.823 61 A HN 0.411 nan 8.150 nan 0.000 0.451 62 N N -0.271 118.405 118.700 -0.040 0.000 2.166 62 N HA -0.130 4.614 4.740 0.007 0.000 0.186 62 N C 1.606 177.049 175.510 -0.111 0.000 1.019 62 N CA 1.372 54.395 53.050 -0.046 0.000 0.856 62 N CB -0.324 38.136 38.487 -0.046 0.000 0.993 62 N HN 0.481 nan 8.380 nan 0.000 0.426 63 E N 0.596 120.674 120.200 -0.203 0.000 2.106 63 E HA -0.059 4.295 4.350 0.007 0.000 0.192 63 E C 2.138 178.623 176.600 -0.191 0.000 0.984 63 E CA 0.380 56.643 56.400 -0.228 0.000 0.806 63 E CB -0.191 29.243 29.700 -0.443 0.000 0.750 63 E HN 0.139 nan 8.360 nan 0.000 0.458 64 V N 1.240 120.978 119.914 -0.293 0.000 2.307 64 V HA -0.222 3.903 4.120 0.007 0.000 0.245 64 V C 2.437 178.308 176.094 -0.372 0.000 1.045 64 V CA 1.547 63.611 62.300 -0.394 0.000 1.024 64 V CB -0.418 30.903 31.823 -0.836 0.000 0.651 64 V HN 0.178 nan 8.190 nan 0.000 0.449 65 R N 0.052 120.377 120.500 -0.292 0.000 2.096 65 R HA -0.217 4.128 4.340 0.007 0.000 0.240 65 R C 2.450 178.730 176.300 -0.032 0.000 1.139 65 R CA 1.860 57.915 56.100 -0.074 0.000 0.952 65 R CB -0.352 29.982 30.300 0.056 0.000 0.854 65 R HN 0.492 nan 8.270 nan 0.000 0.436 66 K N 0.625 121.001 120.400 -0.040 0.000 2.002 66 K HA -0.148 4.176 4.320 0.007 0.000 0.209 66 K C 2.114 178.715 176.600 0.002 0.000 1.048 66 K CA 1.525 57.806 56.287 -0.010 0.000 0.930 66 K CB -0.047 32.443 32.500 -0.016 0.000 0.714 66 K HN 0.099 nan 8.250 nan 0.000 0.438 67 K N 0.782 121.175 120.400 -0.011 0.000 2.057 67 K HA -0.112 4.212 4.320 0.007 0.000 0.207 67 K C 2.170 178.789 176.600 0.031 0.000 1.049 67 K CA 1.113 57.407 56.287 0.012 0.000 0.931 67 K CB -0.159 32.350 32.500 0.014 0.000 0.714 67 K HN 0.095 nan 8.250 nan 0.000 0.440 68 L N 1.001 122.228 121.223 0.008 0.000 2.046 68 L HA -0.219 4.125 4.340 0.007 0.000 0.208 68 L C 2.539 179.522 176.870 0.188 0.000 1.077 68 L CA 1.200 56.092 54.840 0.087 0.000 0.747 68 L CB -0.332 41.720 42.059 -0.011 0.000 0.896 68 L HN 0.115 nan 8.230 nan 0.000 0.432 69 K N 0.622 121.089 120.400 0.111 0.000 2.063 69 K HA -0.218 4.106 4.320 0.007 0.000 0.208 69 K C 1.831 178.465 176.600 0.058 0.000 1.048 69 K CA 1.523 57.863 56.287 0.088 0.000 0.928 69 K CB -0.036 32.498 32.500 0.056 0.000 0.713 69 K HN 0.265 nan 8.250 nan 0.000 0.442 70 E N 0.121 120.354 120.200 0.054 0.000 2.038 70 E HA -0.196 4.158 4.350 0.007 0.000 0.195 70 E C 2.049 178.676 176.600 0.045 0.000 1.000 70 E CA 1.823 58.248 56.400 0.041 0.000 0.803 70 E CB -0.208 29.518 29.700 0.043 0.000 0.750 70 E HN 0.320 nan 8.360 nan 0.000 0.448 71 I N 1.011 121.636 120.570 0.091 0.000 2.208 71 I HA -0.307 3.867 4.170 0.007 0.000 0.245 71 I C 2.627 178.737 176.117 -0.013 0.000 1.097 71 I CA 1.290 62.658 61.300 0.113 0.000 1.363 71 I CB -0.224 37.936 38.000 0.266 0.000 1.051 71 I HN 0.187 nan 8.210 nan 0.000 0.413 72 E N 0.600 120.761 120.200 -0.064 0.000 2.077 72 E HA -0.276 4.079 4.350 0.007 0.000 0.193 72 E C 2.205 178.729 176.600 -0.127 0.000 0.989 72 E CA 1.279 57.541 56.400 -0.229 0.000 0.800 72 E CB 0.046 29.639 29.700 -0.178 0.000 0.746 72 E HN 0.528 nan 8.360 nan 0.000 0.452 73 Q N -0.243 119.519 119.800 -0.063 0.000 2.123 73 Q HA -0.113 4.231 4.340 0.007 0.000 0.199 73 Q C 2.320 178.280 176.000 -0.066 0.000 0.966 73 Q CA 1.329 57.100 55.803 -0.053 0.000 0.845 73 Q CB -0.045 28.676 28.738 -0.029 0.000 0.907 73 Q HN 0.184 nan 8.270 nan 0.000 0.439 74 S N 0.629 116.290 115.700 -0.065 0.000 2.382 74 S HA -0.136 4.338 4.470 0.007 0.000 0.228 74 S C 1.910 176.443 174.600 -0.112 0.000 1.027 74 S CA 0.769 58.917 58.200 -0.085 0.000 0.991 74 S CB -0.167 62.993 63.200 -0.067 0.000 0.823 74 S HN 0.300 nan 8.310 nan 0.000 0.469 75 I N 1.396 121.891 120.570 -0.124 0.000 2.142 75 I HA -0.163 4.011 4.170 0.007 0.000 0.240 75 I C 2.692 178.741 176.117 -0.113 0.000 1.078 75 I CA 1.712 62.928 61.300 -0.139 0.000 1.343 75 I CB -0.419 37.481 38.000 -0.167 0.000 1.046 75 I HN 0.392 nan 8.210 nan 0.000 0.405 76 E N 0.063 120.202 120.200 -0.102 0.000 2.209 76 E HA -0.309 4.045 4.350 0.007 0.000 0.196 76 E C 2.138 178.695 176.600 -0.071 0.000 0.993 76 E CA 1.095 57.447 56.400 -0.079 0.000 0.819 76 E CB -0.082 29.578 29.700 -0.068 0.000 0.745 76 E HN 0.508 nan 8.360 nan 0.000 0.477 77 Q N 0.504 120.257 119.800 -0.079 0.000 2.083 77 Q HA -0.184 4.160 4.340 0.007 0.000 0.198 77 Q C 2.011 177.963 176.000 -0.081 0.000 0.969 77 Q CA 1.300 57.057 55.803 -0.077 0.000 0.838 77 Q CB 0.143 28.829 28.738 -0.087 0.000 0.900 77 Q HN 0.182 nan 8.270 nan 0.000 0.436 78 E N 0.256 120.399 120.200 -0.094 0.000 2.216 78 E HA -0.101 4.253 4.350 0.007 0.000 0.192 78 E C 0.203 176.759 176.600 -0.073 0.000 0.988 78 E CA 0.093 56.439 56.400 -0.090 0.000 0.834 78 E CB 0.242 29.877 29.700 -0.108 0.000 0.772 78 E HN 0.244 nan 8.360 nan 0.000 0.479 85 S N 3.684 119.366 115.700 -0.030 0.000 2.614 85 S HA 0.697 5.171 4.470 0.007 0.000 0.265 85 S C 1.773 176.359 174.600 -0.024 0.000 1.303 85 S CA -0.153 58.033 58.200 -0.023 0.000 1.000 85 S CB 1.131 64.316 63.200 -0.025 0.000 0.935 85 S HN 1.422 nan 8.310 nan 0.000 0.551 86 A N 1.147 123.961 122.820 -0.010 0.000 1.917 86 A HA -0.173 4.151 4.320 0.007 0.000 0.219 86 A C 1.797 179.373 177.584 -0.015 0.000 1.182 86 A CA 2.103 54.139 52.037 -0.002 0.000 0.633 86 A CB -1.245 17.763 19.000 0.014 0.000 0.819 86 A HN 0.885 nan 8.150 nan 0.000 0.448 87 D N -0.881 119.503 120.400 -0.027 0.000 2.144 87 D HA -0.096 4.548 4.640 0.007 0.000 0.200 87 D C 1.831 178.042 176.300 -0.148 0.000 0.978 87 D CA 1.200 55.161 54.000 -0.066 0.000 0.833 87 D CB -0.268 40.501 40.800 -0.052 0.000 0.961 87 D HN 0.357 nan 8.370 nan 0.000 0.470 88 L N 1.202 122.352 121.223 -0.122 0.000 2.044 88 L HA -0.057 4.287 4.340 0.007 0.000 0.205 88 L C 1.866 178.659 176.870 -0.128 0.000 1.075 88 L CA 1.699 56.450 54.840 -0.149 0.000 0.747 88 L CB -0.426 41.570 42.059 -0.105 0.000 0.903 88 L HN -0.174 nan 8.230 nan 0.000 0.435 89 K N -0.263 120.091 120.400 -0.076 0.000 2.044 89 K HA -0.219 4.105 4.320 0.007 0.000 0.210 89 K C 2.108 178.683 176.600 -0.042 0.000 1.049 89 K CA 2.211 58.472 56.287 -0.044 0.000 0.927 89 K CB -0.469 32.020 32.500 -0.018 0.000 0.713 89 K HN 0.348 nan 8.250 nan 0.000 0.443 90 I N 0.598 121.137 120.570 -0.052 0.000 2.151 90 I HA -0.335 3.840 4.170 0.007 0.000 0.243 90 I C 2.556 178.630 176.117 -0.071 0.000 1.080 90 I CA 1.442 62.730 61.300 -0.019 0.000 1.339 90 I CB -0.164 37.842 38.000 0.009 0.000 1.039 90 I HN 0.128 nan 8.210 nan 0.000 0.409 91 R N 0.359 120.682 120.500 -0.296 0.000 2.075 91 R HA -0.163 4.181 4.340 0.007 0.000 0.232 91 R C 2.324 178.575 176.300 -0.083 0.000 1.126 91 R CA 1.352 57.177 56.100 -0.460 0.000 0.963 91 R CB -0.128 29.719 30.300 -0.756 0.000 0.858 91 R HN 0.210 nan 8.270 nan 0.000 0.435 92 K N -0.320 120.036 120.400 -0.073 0.000 2.026 92 K HA -0.121 4.203 4.320 0.007 0.000 0.208 92 K C 2.096 178.744 176.600 0.080 0.000 1.048 92 K CA 1.190 57.476 56.287 -0.002 0.000 0.929 92 K CB 0.098 32.582 32.500 -0.028 0.000 0.713 92 K HN -0.108 nan 8.250 nan 0.000 0.439 93 R N 0.668 121.208 120.500 0.066 0.000 2.092 93 R HA -0.039 4.305 4.340 0.007 0.000 0.231 93 R C 2.181 178.554 176.300 0.122 0.000 1.119 93 R CA 1.197 57.349 56.100 0.086 0.000 0.970 93 R CB -0.414 29.928 30.300 0.070 0.000 0.864 93 R HN 0.312 nan 8.270 nan 0.000 0.440 94 Q N -0.799 119.102 119.800 0.168 0.000 2.137 94 Q HA -0.119 4.226 4.340 0.007 0.000 0.198 94 Q C 1.974 178.081 176.000 0.178 0.000 0.960 94 Q CA 0.965 56.884 55.803 0.192 0.000 0.847 94 Q CB -0.253 28.664 28.738 0.298 0.000 0.915 94 Q HN 0.528 nan 8.270 nan 0.000 0.448 95 H N 1.276 120.427 119.070 0.134 0.000 2.290 95 H HA -0.132 4.426 4.556 0.004 0.000 0.298 95 H C 1.493 176.866 175.328 0.076 0.000 1.087 95 H CA 1.905 58.013 56.048 0.100 0.000 1.291 95 H CB 0.368 30.183 29.762 0.087 0.000 1.369 95 H HN 0.281 nan 8.280 nan 0.000 0.492 96 E N 0.294 120.616 120.200 0.204 0.000 2.070 96 E HA -0.226 4.128 4.350 0.007 0.000 0.197 96 E C 2.352 178.976 176.600 0.040 0.000 1.004 96 E CA 1.541 58.015 56.400 0.123 0.000 0.805 96 E CB -0.126 29.646 29.700 0.120 0.000 0.744 96 E HN 0.621 nan 8.360 nan 0.000 0.451 97 E N 0.621 120.850 120.200 0.047 0.000 2.077 97 E HA -0.211 4.143 4.350 0.007 0.000 0.193 97 E C 2.067 178.676 176.600 0.014 0.000 0.989 97 E CA 0.898 57.321 56.400 0.037 0.000 0.800 97 E CB -0.029 29.701 29.700 0.051 0.000 0.746 97 E HN 0.240 nan 8.360 nan 0.000 0.452 98 L N 0.582 121.793 121.223 -0.021 0.000 2.156 98 L HA -0.128 4.216 4.340 0.007 0.000 0.208 98 L C 2.756 179.614 176.870 -0.020 0.000 1.095 98 L CA 1.263 56.080 54.840 -0.037 0.000 0.770 98 L CB -0.363 41.642 42.059 -0.090 0.000 0.914 98 L HN 0.117 nan 8.230 nan 0.000 0.439 99 E N 0.205 120.349 120.200 -0.094 0.000 2.110 99 E HA -0.227 4.127 4.350 0.007 0.000 0.193 99 E C 2.315 178.954 176.600 0.065 0.000 0.988 99 E CA 1.238 57.631 56.400 -0.013 0.000 0.804 99 E CB -0.113 29.540 29.700 -0.078 0.000 0.745 99 E HN 0.393 nan 8.360 nan 0.000 0.458 100 R N -0.325 120.199 120.500 0.039 0.000 2.066 100 R HA -0.086 4.258 4.340 0.007 0.000 0.232 100 R C 2.602 178.932 176.300 0.049 0.000 1.131 100 R CA 1.503 57.625 56.100 0.038 0.000 0.955 100 R CB -0.143 30.177 30.300 0.033 0.000 0.851 100 R HN 0.085 nan 8.270 nan 0.000 0.432 101 K N -0.016 120.424 120.400 0.066 0.000 2.057 101 K HA -0.173 4.151 4.320 0.007 0.000 0.207 101 K C 1.892 178.569 176.600 0.129 0.000 1.049 101 K CA 1.144 57.478 56.287 0.079 0.000 0.931 101 K CB -0.499 32.045 32.500 0.073 0.000 0.714 101 K HN 0.173 nan 8.250 nan 0.000 0.440 102 F N 2.275 122.216 119.950 -0.014 0.000 2.113 102 F HA -0.094 4.441 4.527 0.013 0.000 0.297 102 F C 2.200 178.003 175.800 0.005 0.000 1.103 102 F CA 1.252 59.247 58.000 -0.009 0.000 1.248 102 F CB -0.217 38.769 39.000 -0.022 0.000 0.999 102 F HN -0.112 nan 8.300 nan 0.000 0.475 103 R N 0.277 120.685 120.500 -0.153 0.000 2.081 103 R HA -0.196 4.148 4.340 0.007 0.000 0.235 103 R C 2.327 178.544 176.300 -0.137 0.000 1.131 103 R CA 1.639 57.600 56.100 -0.232 0.000 0.960 103 R CB -0.756 29.480 30.300 -0.106 0.000 0.856 103 R HN 0.483 nan 8.270 nan 0.000 0.436 104 E N 0.821 120.990 120.200 -0.052 0.000 2.058 104 E HA -0.210 4.144 4.350 0.007 0.000 0.194 104 E C 1.964 178.555 176.600 -0.016 0.000 0.997 104 E CA 1.572 57.959 56.400 -0.020 0.000 0.801 104 E CB -0.049 29.656 29.700 0.008 0.000 0.746 104 E HN 0.178 nan 8.360 nan 0.000 0.450 105 V N 0.642 120.551 119.914 -0.007 0.000 2.358 105 V HA -0.230 3.894 4.120 0.007 0.000 0.246 105 V C 2.310 178.411 176.094 0.012 0.000 1.047 105 V CA 1.696 64.006 62.300 0.018 0.000 1.035 105 V CB -0.213 31.644 31.823 0.056 0.000 0.658 105 V HN 0.372 nan 8.190 nan 0.000 0.452 106 M N -0.337 119.214 119.600 -0.081 0.000 2.159 106 M HA -0.159 4.325 4.480 0.007 0.000 0.263 106 M C 2.119 178.425 176.300 0.010 0.000 1.063 106 M CA 1.736 57.007 55.300 -0.049 0.000 1.110 106 M CB -1.434 30.993 32.600 -0.288 0.000 1.374 106 M HN 0.323 nan 8.290 nan 0.000 0.411 107 K N 0.179 120.555 120.400 -0.039 0.000 2.057 107 K HA -0.218 4.106 4.320 0.007 0.000 0.207 107 K C 1.965 178.574 176.600 0.014 0.000 1.049 107 K CA 1.562 57.836 56.287 -0.023 0.000 0.931 107 K CB 0.012 32.493 32.500 -0.032 0.000 0.714 107 K HN 0.091 nan 8.250 nan 0.000 0.440 108 E N -0.057 120.166 120.200 0.038 0.000 2.153 108 E HA -0.218 4.136 4.350 0.007 0.000 0.194 108 E C 1.742 178.415 176.600 0.122 0.000 0.988 108 E CA 1.182 57.620 56.400 0.064 0.000 0.811 108 E CB -0.352 29.384 29.700 0.060 0.000 0.746 108 E HN 0.371 nan 8.360 nan 0.000 0.466 109 Y N 1.074 121.370 120.300 -0.006 0.000 2.163 109 Y HA -0.135 4.419 4.550 0.008 0.000 0.288 109 Y C 1.651 177.566 175.900 0.025 0.000 1.136 109 Y CA 1.920 60.026 58.100 0.009 0.000 1.147 109 Y CB -0.621 37.834 38.460 -0.007 0.000 0.987 109 Y HN 0.074 nan 8.280 nan 0.000 0.509 110 N N 0.642 119.266 118.700 -0.126 0.000 2.120 110 N HA -0.167 4.577 4.740 0.007 0.000 0.188 110 N C 2.050 177.500 175.510 -0.100 0.000 1.024 110 N CA 1.663 54.596 53.050 -0.196 0.000 0.852 110 N CB -0.901 37.515 38.487 -0.118 0.000 1.003 110 N HN 0.498 nan 8.380 nan 0.000 0.424 111 A N 0.359 123.160 122.820 -0.032 0.000 1.908 111 A HA -0.140 4.185 4.320 0.007 0.000 0.218 111 A C 2.329 179.924 177.584 0.018 0.000 1.181 111 A CA 2.093 54.126 52.037 -0.005 0.000 0.627 111 A CB -1.161 17.846 19.000 0.013 0.000 0.818 111 A HN 0.331 nan 8.150 nan 0.000 0.445 112 T N 0.033 114.622 114.554 0.058 0.000 2.788 112 T HA -0.186 4.168 4.350 0.007 0.000 0.268 112 T C 2.041 176.821 174.700 0.133 0.000 1.044 112 T CA 1.756 63.938 62.100 0.137 0.000 1.139 112 T CB -0.248 68.748 68.868 0.214 0.000 0.867 112 T HN 0.628 nan 8.240 nan 0.000 0.454 113 Q N 0.565 120.388 119.800 0.038 0.000 2.083 113 Q HA -0.078 4.266 4.340 0.007 0.000 0.198 113 Q C 2.617 178.601 176.000 -0.027 0.000 0.969 113 Q CA 1.081 56.886 55.803 0.004 0.000 0.838 113 Q CB -0.154 28.498 28.738 -0.142 0.000 0.900 113 Q HN 0.605 nan 8.270 nan 0.000 0.436 114 Q N 0.524 120.297 119.800 -0.045 0.000 2.096 114 Q HA -0.194 4.150 4.340 0.007 0.000 0.204 114 Q C 1.580 177.555 176.000 -0.040 0.000 0.982 114 Q CA 1.365 57.140 55.803 -0.046 0.000 0.850 114 Q CB 0.028 28.741 28.738 -0.041 0.000 0.901 114 Q HN 0.346 nan 8.270 nan 0.000 0.422 115 D N -0.460 119.930 120.400 -0.016 0.000 2.144 115 D HA -0.165 4.479 4.640 0.007 0.000 0.199 115 D C 1.581 177.869 176.300 -0.019 0.000 0.984 115 D CA 0.893 54.889 54.000 -0.007 0.000 0.834 115 D CB -0.221 40.595 40.800 0.028 0.000 0.955 115 D HN 0.254 nan 8.370 nan 0.000 0.465 116 Y N 1.859 122.002 120.300 -0.261 0.000 2.200 116 Y HA -0.129 4.425 4.550 0.007 0.000 0.290 116 Y C 2.351 178.115 175.900 -0.226 0.000 1.137 116 Y CA 1.458 59.314 58.100 -0.406 0.000 1.163 116 Y CB -0.257 37.615 38.460 -0.980 0.000 0.988 116 Y HN -0.182 nan 8.280 nan 0.000 0.518 117 R N 0.619 120.978 120.500 -0.235 0.000 2.081 117 R HA -0.179 4.165 4.340 0.007 0.000 0.235 117 R C 2.468 178.646 176.300 -0.203 0.000 1.131 117 R CA 1.876 57.809 56.100 -0.278 0.000 0.960 117 R CB -0.296 29.909 30.300 -0.158 0.000 0.856 117 R HN 0.346 nan 8.270 nan 0.000 0.436 118 K N 0.354 120.678 120.400 -0.127 0.000 2.001 118 K HA -0.146 4.179 4.320 0.007 0.000 0.208 118 K C 2.138 178.686 176.600 -0.086 0.000 1.048 118 K CA 1.456 57.691 56.287 -0.087 0.000 0.932 118 K CB -0.015 32.452 32.500 -0.054 0.000 0.715 118 K HN 0.140 nan 8.250 nan 0.000 0.437 119 R N -0.116 120.338 120.500 -0.076 0.000 2.152 119 R HA -0.059 4.285 4.340 0.007 0.000 0.232 119 R C 2.219 178.475 176.300 -0.075 0.000 1.117 119 R CA 1.065 57.136 56.100 -0.048 0.000 0.981 119 R CB -0.169 30.130 30.300 -0.000 0.000 0.870 119 R HN 0.263 nan 8.270 nan 0.000 0.451 120 A N 0.669 123.392 122.820 -0.161 0.000 1.970 120 A HA -0.087 4.237 4.320 0.007 0.000 0.216 120 A C 2.052 179.556 177.584 -0.132 0.000 1.170 120 A CA 0.864 52.789 52.037 -0.188 0.000 0.645 120 A CB -0.148 18.605 19.000 -0.411 0.000 0.816 120 A HN 0.054 nan 8.150 nan 0.000 0.447 121 R N 0.353 120.777 120.500 -0.126 0.000 2.090 121 R HA 0.021 4.366 4.340 0.007 0.000 0.228 121 R C 1.801 178.065 176.300 -0.060 0.000 1.110 121 R CA 1.828 57.875 56.100 -0.089 0.000 0.973 121 R CB -0.431 29.819 30.300 -0.084 0.000 0.869 121 R HN 0.483 nan 8.270 nan 0.000 0.440 122 K N -0.419 119.949 120.400 -0.054 0.000 2.097 122 K HA -0.021 4.303 4.320 0.007 0.000 0.205 122 K C 2.081 178.663 176.600 -0.029 0.000 1.050 122 K CA 1.079 57.344 56.287 -0.036 0.000 0.938 122 K CB 0.013 32.496 32.500 -0.028 0.000 0.718 122 K HN 0.002 nan 8.250 nan 0.000 0.442 123 R N 0.820 121.300 120.500 -0.032 0.000 2.073 123 R HA -0.124 4.220 4.340 0.007 0.000 0.234 123 R C 1.939 178.225 176.300 -0.023 0.000 1.134 123 R CA 1.135 57.221 56.100 -0.023 0.000 0.952 123 R CB -1.134 29.155 30.300 -0.019 0.000 0.850 123 R HN 0.426 nan 8.270 nan 0.000 0.433 124 N N 1.137 119.818 118.700 -0.032 0.000 2.137 124 N HA -0.165 4.580 4.740 0.007 0.000 0.190 124 N C 1.741 177.238 175.510 -0.022 0.000 1.017 124 N CA 1.127 54.160 53.050 -0.028 0.000 0.859 124 N CB 0.027 38.491 38.487 -0.038 0.000 1.002 124 N HN 0.199 nan 8.380 nan 0.000 0.428 125 L N 0.536 121.745 121.223 -0.024 0.000 2.313 125 L HA 0.048 4.392 4.340 0.007 0.000 0.214 125 L C 1.065 177.927 176.870 -0.015 0.000 1.119 125 L CA 0.316 55.145 54.840 -0.019 0.000 0.809 125 L CB -0.135 41.912 42.059 -0.021 0.000 0.933 125 L HN 0.157 nan 8.230 nan 0.000 0.449 126 E N 0.000 120.191 120.200 -0.014 0.000 2.725 126 E HA 0.000 4.354 4.350 0.007 0.000 0.291 126 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 126 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440