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 2zkr_1_o DATA FIRST_RESID 19 DATA SEQUENCE SQDIYLRLLV KLYRFLARRX NSTFNQVVLK RLFMSRTNRP PLSLSRMIRK DATA SEQUENCE MKLPGRENKT AVVVGTVTDD VRILEVPKLK VCALRVSSRA RSRILKAGGK DATA SEQUENCE ILTFDQLALE SPKGRGTVLL S 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.569 174.600 -0.052 0.000 1.055 19 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 19 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 20 Q N 1.296 121.078 119.800 -0.030 0.000 2.119 20 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 20 Q C 0.125 176.121 176.000 -0.006 0.000 0.972 20 Q CA 1.117 56.911 55.803 -0.015 0.000 0.847 20 Q CB -0.092 28.644 28.738 -0.004 0.000 0.903 20 Q HN 0.328 nan 8.270 nan 0.000 0.433 21 D N 0.582 120.985 120.400 0.005 0.000 2.382 21 D HA -0.032 4.608 4.640 -0.000 0.000 0.259 21 D C 0.516 176.828 176.300 0.019 0.000 1.224 21 D CA 0.150 54.179 54.000 0.049 0.000 0.894 21 D CB 0.643 41.486 40.800 0.072 0.000 1.127 21 D HN 0.129 nan 8.370 nan 0.000 0.487 22 I N 4.239 124.797 120.570 -0.019 0.000 2.315 22 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 22 I C 1.092 177.093 176.117 -0.194 0.000 1.117 22 I CA 1.039 62.247 61.300 -0.154 0.000 1.404 22 I CB 0.073 37.900 38.000 -0.288 0.000 1.071 22 I HN 0.462 nan 8.210 nan 0.000 0.419 23 Y N 0.070 120.368 120.300 -0.003 0.000 2.181 23 Y HA -0.279 4.271 4.550 -0.000 0.000 0.288 23 Y C 2.249 178.155 175.900 0.010 0.000 1.146 23 Y CA 1.581 59.685 58.100 0.007 0.000 1.164 23 Y CB -0.624 37.843 38.460 0.012 0.000 0.982 23 Y HN 0.210 nan 8.280 nan 0.000 0.515 24 L N 1.257 122.565 121.223 0.141 0.000 2.046 24 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 24 L C 2.563 179.439 176.870 0.011 0.000 1.077 24 L CA 1.814 56.692 54.840 0.063 0.000 0.747 24 L CB -0.564 41.495 42.059 0.001 0.000 0.896 24 L HN 0.241 nan 8.230 nan 0.000 0.432 25 R N -0.647 119.834 120.500 -0.032 0.000 2.075 25 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 25 R C 2.142 178.445 176.300 0.005 0.000 1.126 25 R CA 1.806 57.873 56.100 -0.056 0.000 0.963 25 R CB -1.079 29.181 30.300 -0.065 0.000 0.858 25 R HN 0.398 nan 8.270 nan 0.000 0.435 26 L N 0.724 121.947 121.223 -0.001 0.000 2.046 26 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 26 L C 2.565 179.476 176.870 0.067 0.000 1.077 26 L CA 0.718 55.566 54.840 0.014 0.000 0.747 26 L CB -0.553 41.492 42.059 -0.025 0.000 0.896 26 L HN 0.194 nan 8.230 nan 0.000 0.432 27 L N 0.333 121.613 121.223 0.096 0.000 2.083 27 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 27 L C 2.574 179.615 176.870 0.284 0.000 1.083 27 L CA 1.883 56.791 54.840 0.114 0.000 0.752 27 L CB -0.492 41.656 42.059 0.149 0.000 0.899 27 L HN 0.198 nan 8.230 nan 0.000 0.433 28 V N -2.228 117.892 119.914 0.343 0.000 2.407 28 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 28 V C 2.552 178.884 176.094 0.397 0.000 1.055 28 V CA 2.124 64.708 62.300 0.473 0.000 1.049 28 V CB -1.150 30.824 31.823 0.252 0.000 0.662 28 V HN 0.582 nan 8.190 nan 0.000 0.455 29 K N -0.225 120.321 120.400 0.243 0.000 2.057 29 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 29 K C 2.040 178.759 176.600 0.199 0.000 1.049 29 K CA 1.766 58.174 56.287 0.201 0.000 0.931 29 K CB -0.243 32.335 32.500 0.130 0.000 0.714 29 K HN 0.471 nan 8.250 nan 0.000 0.440 30 L N 0.294 121.600 121.223 0.137 0.000 2.046 30 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 30 L C 2.084 179.013 176.870 0.097 0.000 1.077 30 L CA 1.620 56.506 54.840 0.078 0.000 0.747 30 L CB -0.809 41.227 42.059 -0.038 0.000 0.896 30 L HN 0.199 nan 8.230 nan 0.000 0.432 31 Y N -0.603 119.754 120.300 0.096 0.000 2.165 31 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 31 Y C 2.894 178.814 175.900 0.033 0.000 1.155 31 Y CA 1.587 59.718 58.100 0.052 0.000 1.164 31 Y CB -0.348 38.129 38.460 0.028 0.000 0.978 31 Y HN 0.067 nan 8.280 nan 0.000 0.513 32 R N -0.770 119.879 120.500 0.248 0.000 2.075 32 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 32 R C 2.153 178.495 176.300 0.070 0.000 1.126 32 R CA 1.553 57.725 56.100 0.121 0.000 0.963 32 R CB -0.566 29.802 30.300 0.113 0.000 0.858 32 R HN 0.329 nan 8.270 nan 0.000 0.435 33 F N 0.762 120.735 119.950 0.037 0.000 2.146 33 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 33 F C 1.908 177.709 175.800 0.002 0.000 1.096 33 F CA 1.120 59.128 58.000 0.015 0.000 1.275 33 F CB -0.005 39.002 39.000 0.012 0.000 1.008 33 F HN -0.012 nan 8.300 nan 0.000 0.480 34 L N -0.173 121.161 121.223 0.185 0.000 2.046 34 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 34 L C 2.738 179.596 176.870 -0.019 0.000 1.077 34 L CA 1.851 56.747 54.840 0.093 0.000 0.747 34 L CB -2.185 39.905 42.059 0.051 0.000 0.896 34 L HN 0.240 nan 8.230 nan 0.000 0.432 35 A N -0.497 122.297 122.820 -0.044 0.000 1.933 35 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 35 A C 2.334 179.847 177.584 -0.118 0.000 1.175 35 A CA 1.065 53.052 52.037 -0.083 0.000 0.628 35 A CB -0.311 18.645 19.000 -0.073 0.000 0.814 35 A HN 0.249 nan 8.150 nan 0.000 0.444 36 R N -0.517 119.867 120.500 -0.192 0.000 2.073 36 R HA 0.004 4.344 4.340 -0.000 0.000 0.234 36 R C 1.456 177.606 176.300 -0.250 0.000 1.134 36 R CA 1.373 57.308 56.100 -0.275 0.000 0.952 36 R CB -0.672 29.322 30.300 -0.509 0.000 0.850 36 R HN 0.642 nan 8.270 nan 0.000 0.433 40 S N -1.280 114.426 115.700 0.011 0.000 2.756 40 S HA 0.310 4.780 4.470 -0.000 0.000 0.303 40 S C 0.619 175.196 174.600 -0.039 0.000 1.135 40 S CA -0.204 58.007 58.200 0.017 0.000 1.066 40 S CB 1.981 65.140 63.200 -0.068 0.000 1.008 40 S HN 0.189 nan 8.310 nan 0.000 0.482 41 T N 2.154 116.731 114.554 0.037 0.000 2.942 41 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 41 T C 1.404 176.122 174.700 0.030 0.000 1.062 41 T CA 1.530 63.647 62.100 0.028 0.000 1.139 41 T CB -0.704 68.204 68.868 0.066 0.000 0.883 41 T HN 0.727 nan 8.240 nan 0.000 0.468 42 F N 1.734 121.721 119.950 0.063 0.000 2.146 42 F HA 0.123 4.650 4.527 -0.000 0.000 0.298 42 F C 2.047 177.913 175.800 0.111 0.000 1.096 42 F CA 0.910 58.958 58.000 0.080 0.000 1.275 42 F CB -1.040 38.021 39.000 0.101 0.000 1.008 42 F HN 0.045 nan 8.300 nan 0.000 0.480 43 N N 1.358 119.423 118.700 -1.059 0.000 2.069 43 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 43 N C 2.033 177.475 175.510 -0.114 0.000 1.031 43 N CA 2.075 54.792 53.050 -0.554 0.000 0.852 43 N CB -0.717 37.509 38.487 -0.434 0.000 1.018 43 N HN 0.741 nan 8.380 nan 0.000 0.423 44 Q N 0.425 120.148 119.800 -0.128 0.000 2.124 44 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 44 Q C 1.917 177.864 176.000 -0.089 0.000 0.977 44 Q CA 1.363 57.115 55.803 -0.084 0.000 0.850 44 Q CB -0.483 28.206 28.738 -0.080 0.000 0.901 44 Q HN 0.069 nan 8.270 nan 0.000 0.429 45 V N 1.433 121.319 119.914 -0.045 0.000 2.343 45 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 45 V C 2.459 178.527 176.094 -0.043 0.000 1.051 45 V CA 1.551 63.841 62.300 -0.017 0.000 1.036 45 V CB -0.421 31.433 31.823 0.051 0.000 0.654 45 V HN 0.247 nan 8.190 nan 0.000 0.451 46 V N -0.120 119.773 119.914 -0.036 0.000 2.407 46 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 46 V C 2.301 178.154 176.094 -0.401 0.000 1.055 46 V CA 2.108 64.327 62.300 -0.135 0.000 1.049 46 V CB -0.557 31.248 31.823 -0.029 0.000 0.662 46 V HN 0.540 nan 8.190 nan 0.000 0.455 47 L N 0.063 120.995 121.223 -0.485 0.000 2.046 47 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 47 L C 2.579 179.379 176.870 -0.116 0.000 1.077 47 L CA 2.011 56.567 54.840 -0.474 0.000 0.747 47 L CB -0.252 41.675 42.059 -0.222 0.000 0.896 47 L HN 0.265 nan 8.230 nan 0.000 0.432 48 K N 0.257 120.583 120.400 -0.123 0.000 2.097 48 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 48 K C 2.192 178.797 176.600 0.008 0.000 1.049 48 K CA 1.452 57.693 56.287 -0.076 0.000 0.933 48 K CB -0.189 32.258 32.500 -0.087 0.000 0.717 48 K HN 0.091 nan 8.250 nan 0.000 0.442 49 R N 0.361 120.836 120.500 -0.041 0.000 2.081 49 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 49 R C 1.994 178.280 176.300 -0.024 0.000 1.131 49 R CA 1.445 57.527 56.100 -0.030 0.000 0.960 49 R CB -0.520 29.748 30.300 -0.053 0.000 0.856 49 R HN 0.273 nan 8.270 nan 0.000 0.436 50 L N -0.784 120.397 121.223 -0.070 0.000 2.141 50 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 50 L C 1.966 178.791 176.870 -0.074 0.000 1.094 50 L CA 1.022 55.799 54.840 -0.104 0.000 0.763 50 L CB -0.466 41.469 42.059 -0.207 0.000 0.908 50 L HN 0.139 nan 8.230 nan 0.000 0.437 51 F N -0.710 119.174 119.950 -0.110 0.000 2.171 51 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 51 F C 1.821 177.591 175.800 -0.050 0.000 1.090 51 F CA 0.543 58.502 58.000 -0.068 0.000 1.293 51 F CB -0.266 38.696 39.000 -0.064 0.000 1.013 51 F HN -0.034 nan 8.300 nan 0.000 0.486 52 M N 0.211 119.877 119.600 0.110 0.000 2.231 52 M HA -0.054 4.426 4.480 -0.000 0.000 0.299 52 M C 0.968 177.275 176.300 0.012 0.000 1.076 52 M CA 0.402 55.732 55.300 0.051 0.000 1.152 52 M CB -0.216 32.399 32.600 0.026 0.000 1.414 52 M HN -0.096 nan 8.290 nan 0.000 0.439 53 S N 1.384 117.091 115.700 0.012 0.000 2.569 53 S HA 0.027 4.497 4.470 -0.000 0.000 0.274 53 S C 1.250 175.846 174.600 -0.007 0.000 1.353 53 S CA -0.395 57.806 58.200 0.001 0.000 1.023 53 S CB 0.429 63.631 63.200 0.004 0.000 0.876 53 S HN 0.466 nan 8.310 nan 0.000 0.540 54 R N 1.109 121.603 120.500 -0.011 0.000 2.096 54 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 54 R C 2.593 178.889 176.300 -0.006 0.000 1.127 54 R CA 1.613 57.706 56.100 -0.012 0.000 0.968 54 R CB -1.336 28.958 30.300 -0.010 0.000 0.861 54 R HN 0.767 nan 8.270 nan 0.000 0.440 55 T N 0.228 114.781 114.554 -0.003 0.000 2.720 55 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 55 T C 1.741 176.441 174.700 0.000 0.000 1.037 55 T CA 1.832 63.932 62.100 -0.001 0.000 1.144 55 T CB -0.331 68.538 68.868 0.001 0.000 0.864 55 T HN 0.276 nan 8.240 nan 0.000 0.444 56 N N 0.222 118.922 118.700 0.000 0.000 2.188 56 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 56 N C 0.566 176.076 175.510 -0.000 0.000 1.018 56 N CA 0.536 53.586 53.050 0.001 0.000 0.858 56 N CB -0.204 38.284 38.487 0.002 0.000 0.989 56 N HN 0.410 nan 8.380 nan 0.000 0.426 57 R N 0.576 121.074 120.500 -0.004 0.000 2.583 57 R HA 0.038 4.378 4.340 -0.000 0.000 0.274 57 R C -2.265 174.037 176.300 0.003 0.000 0.998 57 R CA -0.834 55.263 56.100 -0.004 0.000 1.081 57 R CB -0.037 30.258 30.300 -0.008 0.000 0.940 57 R HN 0.229 nan 8.270 nan 0.000 0.413 58 P HA 0.140 nan 4.420 nan 0.000 0.282 58 P C -2.431 174.878 177.300 0.015 0.000 1.262 58 P CA -1.350 61.758 63.100 0.012 0.000 0.773 58 P CB 0.974 32.685 31.700 0.018 0.000 0.879 59 P HA 0.368 nan 4.420 nan 0.000 0.298 59 P C -1.292 176.017 177.300 0.015 0.000 1.314 59 P CA -0.191 62.917 63.100 0.013 0.000 0.854 59 P CB 1.189 32.895 31.700 0.009 0.000 1.019 60 L N 1.766 122.999 121.223 0.017 0.000 2.431 60 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 60 L C 0.781 177.660 176.870 0.014 0.000 0.978 60 L CA -0.620 54.230 54.840 0.016 0.000 0.822 60 L CB 1.888 43.959 42.059 0.021 0.000 1.310 60 L HN 0.454 nan 8.230 nan 0.000 0.409 61 S N 2.017 117.724 115.700 0.011 0.000 2.669 61 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 61 S C 1.257 175.862 174.600 0.009 0.000 1.225 61 S CA -0.776 57.429 58.200 0.009 0.000 0.991 61 S CB 1.299 64.504 63.200 0.007 0.000 0.987 61 S HN 0.549 nan 8.310 nan 0.000 0.552 62 L N 1.055 122.282 121.223 0.007 0.000 2.141 62 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 62 L C 3.028 179.901 176.870 0.005 0.000 1.094 62 L CA 1.335 56.179 54.840 0.006 0.000 0.763 62 L CB -0.957 41.104 42.059 0.005 0.000 0.908 62 L HN 0.923 nan 8.230 nan 0.000 0.437 63 S N 0.087 115.790 115.700 0.005 0.000 2.365 63 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 63 S C 2.221 176.824 174.600 0.004 0.000 1.039 63 S CA 1.298 59.500 58.200 0.004 0.000 1.033 63 S CB -0.062 63.141 63.200 0.004 0.000 0.887 63 S HN 0.323 nan 8.310 nan 0.000 0.447 64 R N 0.425 120.929 120.500 0.006 0.000 2.096 64 R HA 0.041 4.381 4.340 -0.000 0.000 0.235 64 R C 2.400 178.704 176.300 0.006 0.000 1.127 64 R CA 1.293 57.397 56.100 0.006 0.000 0.968 64 R CB -0.900 29.405 30.300 0.008 0.000 0.861 64 R HN 0.539 nan 8.270 nan 0.000 0.440 65 M N 0.529 120.133 119.600 0.007 0.000 2.086 65 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 65 M C 2.414 178.716 176.300 0.003 0.000 1.067 65 M CA 1.742 57.046 55.300 0.006 0.000 1.116 65 M CB -0.557 32.047 32.600 0.007 0.000 1.348 65 M HN 0.129 nan 8.290 nan 0.000 0.407 66 I N -1.388 119.183 120.570 0.002 0.000 2.202 66 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 66 I C 1.643 177.760 176.117 0.001 0.000 1.091 66 I CA 1.276 62.577 61.300 0.001 0.000 1.368 66 I CB -0.356 37.644 38.000 0.000 0.000 1.058 66 I HN 0.123 nan 8.210 nan 0.000 0.410 67 R N 2.199 122.699 120.500 0.002 0.000 2.565 67 R HA 0.261 4.601 4.340 -0.000 0.000 0.286 67 R C -0.850 175.451 176.300 0.002 0.000 1.256 67 R CA -0.487 55.614 56.100 0.001 0.000 1.238 67 R CB 0.302 30.603 30.300 0.002 0.000 1.153 67 R HN 0.095 nan 8.270 nan 0.000 0.553 68 K N 4.173 124.574 120.400 0.002 0.000 2.293 68 K HA 0.186 4.506 4.320 -0.000 0.000 0.267 68 K C 1.063 177.664 176.600 0.002 0.000 1.010 68 K CA -0.553 55.735 56.287 0.002 0.000 0.875 68 K CB 1.026 33.527 32.500 0.002 0.000 1.106 68 K HN 0.403 nan 8.250 nan 0.000 0.450 69 M N 2.471 122.073 119.600 0.002 0.000 2.059 69 M HA -0.131 4.349 4.480 -0.000 0.000 0.259 69 M C 1.121 177.422 176.300 0.002 0.000 1.072 69 M CA 1.965 57.267 55.300 0.002 0.000 1.117 69 M CB -0.519 32.083 32.600 0.003 0.000 1.320 69 M HN 0.560 nan 8.290 nan 0.000 0.408 70 K N -0.510 119.891 120.400 0.002 0.000 2.062 70 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 70 K C 0.822 177.422 176.600 0.000 0.000 1.051 70 K CA 0.589 56.877 56.287 0.002 0.000 0.941 70 K CB 0.112 32.614 32.500 0.003 0.000 0.719 70 K HN 0.148 nan 8.250 nan 0.000 0.440 71 L N 0.392 121.615 121.223 -0.001 0.000 2.365 71 L HA 0.181 4.521 4.340 -0.000 0.000 0.267 71 L C -1.711 175.156 176.870 -0.004 0.000 1.033 71 L CA -1.866 52.972 54.840 -0.003 0.000 0.802 71 L CB 0.344 42.400 42.059 -0.006 0.000 1.267 71 L HN -0.184 nan 8.230 nan 0.000 0.457 72 P HA -0.059 nan 4.420 nan 0.000 0.218 72 P C 0.757 178.054 177.300 -0.006 0.000 1.149 72 P CA 1.255 64.351 63.100 -0.006 0.000 0.817 72 P CB 0.279 31.975 31.700 -0.008 0.000 0.785 73 G N 0.485 109.281 108.800 -0.006 0.000 2.305 73 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.287 73 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.287 73 G C 0.192 175.088 174.900 -0.007 0.000 1.036 73 G CA 0.664 45.761 45.100 -0.005 0.000 0.887 73 G HN 0.582 nan 8.290 nan 0.000 0.505 74 R N -1.279 119.216 120.500 -0.010 0.000 3.045 74 R HA 0.723 5.063 4.340 -0.000 0.000 0.245 74 R C 0.422 176.714 176.300 -0.013 0.000 1.333 74 R CA -0.578 55.516 56.100 -0.010 0.000 1.036 74 R CB 0.649 30.944 30.300 -0.008 0.000 1.340 74 R HN 0.357 nan 8.270 nan 0.000 0.488 75 E N 0.418 120.611 120.200 -0.012 0.000 2.409 75 E HA -0.084 4.266 4.350 -0.000 0.000 0.257 75 E C -0.287 176.303 176.600 -0.017 0.000 1.150 75 E CA -0.154 56.238 56.400 -0.014 0.000 0.942 75 E CB 0.349 30.041 29.700 -0.012 0.000 0.979 75 E HN 0.805 nan 8.360 nan 0.000 0.447 76 N N 0.362 119.050 118.700 -0.019 0.000 2.828 76 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 76 N C -1.314 174.181 175.510 -0.026 0.000 1.044 76 N CA 1.053 54.091 53.050 -0.021 0.000 0.851 76 N CB -0.475 38.003 38.487 -0.016 0.000 1.136 76 N HN 0.583 nan 8.380 nan 0.000 0.572 77 K N 0.853 121.236 120.400 -0.029 0.000 2.637 77 K HA 0.185 4.505 4.320 -0.000 0.000 0.248 77 K C -0.828 175.746 176.600 -0.043 0.000 0.971 77 K CA -0.368 55.897 56.287 -0.037 0.000 0.858 77 K CB 1.993 34.474 32.500 -0.030 0.000 1.170 77 K HN 0.011 nan 8.250 nan 0.000 0.443 78 T N 1.634 116.153 114.554 -0.059 0.000 2.832 78 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 78 T C -0.131 174.535 174.700 -0.057 0.000 0.968 78 T CA -0.392 61.670 62.100 -0.063 0.000 1.107 78 T CB 0.437 69.251 68.868 -0.090 0.000 0.916 78 T HN 0.603 nan 8.240 nan 0.000 0.517 79 A N 4.544 127.343 122.820 -0.035 0.000 2.401 79 A HA 0.567 4.887 4.320 -0.000 0.000 0.259 79 A C -0.241 177.344 177.584 0.002 0.000 1.103 79 A CA -0.451 51.577 52.037 -0.014 0.000 0.789 79 A CB 0.372 19.372 19.000 0.000 0.000 1.035 79 A HN 0.723 nan 8.150 nan 0.000 0.491 80 V N 3.721 123.656 119.914 0.035 0.000 2.409 80 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 80 V C -0.410 175.778 176.094 0.156 0.000 1.020 80 V CA -0.446 61.931 62.300 0.129 0.000 0.848 80 V CB 1.558 33.485 31.823 0.174 0.000 0.990 80 V HN 0.625 nan 8.190 nan 0.000 0.430 81 V N 5.410 125.442 119.914 0.197 0.000 2.378 81 V HA 0.238 4.358 4.120 -0.000 0.000 0.288 81 V C 0.736 176.917 176.094 0.146 0.000 1.016 81 V CA -0.217 62.165 62.300 0.137 0.000 0.840 81 V CB 1.815 33.697 31.823 0.099 0.000 0.994 81 V HN 0.672 nan 8.190 nan 0.000 0.431 82 V N 4.853 124.816 119.914 0.082 0.000 3.488 82 V HA 0.206 4.326 4.120 -0.000 0.000 0.273 82 V C 1.100 177.200 176.094 0.008 0.000 1.209 82 V CA 2.047 64.356 62.300 0.016 0.000 1.179 82 V CB -0.558 31.262 31.823 -0.005 0.000 0.842 82 V HN 0.980 nan 8.190 nan 0.000 0.515 83 G N -0.271 108.552 108.800 0.039 0.000 3.310 83 G HA2 0.490 4.450 3.960 -0.000 0.000 0.174 83 G HA3 0.490 4.450 3.960 -0.000 0.000 0.174 83 G C -0.175 174.751 174.900 0.044 0.000 1.097 83 G CA 0.422 45.539 45.100 0.028 0.000 0.795 83 G HN 0.461 nan 8.290 nan 0.000 0.670 84 T N -1.835 112.739 114.554 0.033 0.000 2.912 84 T HA 0.677 5.027 4.350 -0.000 0.000 0.288 84 T C -0.819 173.900 174.700 0.031 0.000 1.030 84 T CA -0.601 61.519 62.100 0.033 0.000 1.020 84 T CB 1.897 70.778 68.868 0.021 0.000 1.056 84 T HN 0.470 nan 8.240 nan 0.000 0.480 85 V N 2.910 122.843 119.914 0.031 0.000 2.483 85 V HA 0.687 4.806 4.120 -0.000 0.000 0.295 85 V C 0.766 176.870 176.094 0.017 0.000 1.035 85 V CA -0.684 61.632 62.300 0.025 0.000 0.896 85 V CB 1.535 33.375 31.823 0.028 0.000 0.986 85 V HN 1.267 nan 8.190 nan 0.000 0.447 86 T N -0.731 113.831 114.554 0.013 0.000 2.940 86 T HA 0.332 4.682 4.350 -0.000 0.000 0.288 86 T C 0.742 175.447 174.700 0.008 0.000 1.033 86 T CA -0.375 61.730 62.100 0.009 0.000 1.033 86 T CB 1.710 70.582 68.868 0.008 0.000 1.079 86 T HN 0.778 nan 8.240 nan 0.000 0.496 87 D N 0.139 120.543 120.400 0.005 0.000 2.269 87 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 87 D C -0.340 175.962 176.300 0.004 0.000 0.963 87 D CA 0.147 54.149 54.000 0.004 0.000 0.864 87 D CB -0.237 40.564 40.800 0.002 0.000 0.936 87 D HN 0.510 nan 8.370 nan 0.000 0.505 88 D N 1.422 121.825 120.400 0.004 0.000 2.525 88 D HA 0.081 4.721 4.640 -0.000 0.000 0.235 88 D C 0.930 177.232 176.300 0.003 0.000 1.137 88 D CA 0.468 54.471 54.000 0.003 0.000 0.868 88 D CB 1.654 42.456 40.800 0.004 0.000 1.180 88 D HN -0.026 nan 8.370 nan 0.000 0.465 89 V N 1.749 121.664 119.914 0.003 0.000 3.659 89 V HA -0.296 3.824 4.120 -0.000 0.000 0.522 89 V C 0.196 176.291 176.094 0.002 0.000 0.682 89 V CA 0.286 62.588 62.300 0.002 0.000 2.079 89 V CB -0.403 31.422 31.823 0.003 0.000 2.491 89 V HN 0.716 nan 8.190 nan 0.000 0.514 90 R N 0.778 121.279 120.500 0.001 0.000 2.854 90 R HA 0.733 5.073 4.340 -0.000 0.000 0.271 90 R C -0.346 175.954 176.300 0.001 0.000 0.996 90 R CA -0.865 55.236 56.100 0.001 0.000 0.961 90 R CB 1.752 32.052 30.300 0.000 0.000 1.182 90 R HN 0.810 nan 8.270 nan 0.000 0.479 91 I N 2.382 122.952 120.570 0.000 0.000 2.318 91 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 91 I C 0.674 176.791 176.117 -0.001 0.000 1.127 91 I CA 0.264 61.564 61.300 -0.000 0.000 1.243 91 I CB -0.130 37.870 38.000 -0.000 0.000 1.498 91 I HN 0.738 nan 8.210 nan 0.000 0.535 92 L N 2.853 124.076 121.223 -0.001 0.000 2.072 92 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 92 L C 1.355 178.224 176.870 -0.002 0.000 1.079 92 L CA 0.954 55.794 54.840 -0.001 0.000 0.752 92 L CB 0.222 42.281 42.059 -0.001 0.000 0.906 92 L HN 0.654 nan 8.230 nan 0.000 0.436 93 E N 0.449 120.648 120.200 -0.002 0.000 2.299 93 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 93 E C -1.139 175.459 176.600 -0.003 0.000 1.043 93 E CA -0.018 56.381 56.400 -0.003 0.000 0.895 93 E CB 0.921 30.619 29.700 -0.002 0.000 1.011 93 E HN 0.080 nan 8.360 nan 0.000 0.432 94 V N 6.979 126.891 119.914 -0.004 0.000 2.857 94 V HA 0.136 4.256 4.120 -0.000 0.000 0.267 94 V C -2.488 173.603 176.094 -0.006 0.000 1.193 94 V CA -0.995 61.302 62.300 -0.005 0.000 0.933 94 V CB 1.669 33.489 31.823 -0.005 0.000 1.073 94 V HN 0.652 nan 8.190 nan 0.000 0.479 95 P HA 0.148 nan 4.420 nan 0.000 0.222 95 P C -0.347 176.949 177.300 -0.008 0.000 1.153 95 P CA 0.724 63.820 63.100 -0.007 0.000 0.798 95 P CB 0.066 31.762 31.700 -0.007 0.000 0.796 96 K N -1.109 119.286 120.400 -0.009 0.000 2.399 96 K HA 0.206 4.526 4.320 -0.000 0.000 0.362 96 K C -2.395 174.198 176.600 -0.012 0.000 1.480 96 K CA -0.128 56.153 56.287 -0.010 0.000 1.220 96 K CB -0.796 31.698 32.500 -0.011 0.000 1.430 96 K HN -0.133 nan 8.250 nan 0.000 0.456 97 L N 3.888 125.104 121.223 -0.012 0.000 2.343 97 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 97 L C -1.115 175.746 176.870 -0.016 0.000 0.996 97 L CA -0.093 54.739 54.840 -0.013 0.000 0.831 97 L CB 1.350 43.403 42.059 -0.010 0.000 1.232 97 L HN 0.553 nan 8.230 nan 0.000 0.413 98 K N 3.791 124.177 120.400 -0.022 0.000 2.185 98 K HA 0.594 4.914 4.320 -0.000 0.000 0.269 98 K C -1.317 175.267 176.600 -0.027 0.000 0.987 98 K CA -0.649 55.623 56.287 -0.026 0.000 0.865 98 K CB 2.288 34.766 32.500 -0.037 0.000 1.090 98 K HN 0.448 nan 8.250 nan 0.000 0.450 99 V N 4.144 124.047 119.914 -0.018 0.000 2.459 99 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 99 V C -1.008 175.080 176.094 -0.010 0.000 1.029 99 V CA -0.543 61.753 62.300 -0.008 0.000 0.874 99 V CB 1.173 33.001 31.823 0.008 0.000 0.985 99 V HN 0.880 nan 8.190 nan 0.000 0.438 100 C N 6.277 125.571 119.300 -0.011 0.000 2.351 100 C HA 0.970 5.430 4.460 -0.000 0.000 0.326 100 C C 0.455 175.527 174.990 0.138 0.000 1.272 100 C CA -0.140 58.866 59.018 -0.019 0.000 1.650 100 C CB 0.159 27.763 27.740 -0.227 0.000 2.257 100 C HN 1.122 nan 8.230 nan 0.000 0.505 101 A N 2.580 125.516 122.820 0.193 0.000 2.602 101 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 101 A C 0.261 177.996 177.584 0.250 0.000 1.114 101 A CA -0.515 51.667 52.037 0.243 0.000 0.683 101 A CB 0.525 19.601 19.000 0.127 0.000 1.281 101 A HN 0.725 nan 8.150 nan 0.000 0.416 102 L N -0.488 120.849 121.223 0.191 0.000 2.056 102 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 102 L C 1.430 178.356 176.870 0.094 0.000 1.078 102 L CA 1.462 56.387 54.840 0.142 0.000 0.749 102 L CB -0.061 42.044 42.059 0.077 0.000 0.901 102 L HN 0.728 nan 8.230 nan 0.000 0.433 103 R N -0.859 119.682 120.500 0.069 0.000 2.710 103 R HA 0.527 4.867 4.340 -0.000 0.000 0.270 103 R C -1.750 174.570 176.300 0.033 0.000 1.021 103 R CA -0.553 55.570 56.100 0.038 0.000 0.889 103 R CB 2.260 32.571 30.300 0.018 0.000 1.243 103 R HN -0.157 nan 8.270 nan 0.000 0.464 104 V N -0.724 119.201 119.914 0.019 0.000 2.962 104 V HA 0.636 4.756 4.120 -0.000 0.000 0.313 104 V C -0.179 175.919 176.094 0.006 0.000 1.099 104 V CA -0.813 61.496 62.300 0.015 0.000 0.971 104 V CB 1.723 33.554 31.823 0.013 0.000 1.028 104 V HN 0.764 nan 8.190 nan 0.000 0.430 105 S N 1.638 117.342 115.700 0.006 0.000 2.600 105 S HA 0.240 4.710 4.470 -0.000 0.000 0.265 105 S C 1.624 176.224 174.600 -0.000 0.000 1.325 105 S CA 0.215 58.417 58.200 0.002 0.000 1.002 105 S CB 1.138 64.340 63.200 0.003 0.000 0.921 105 S HN 1.724 nan 8.310 nan 0.000 0.554 106 S N 3.379 119.077 115.700 -0.003 0.000 2.368 106 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 106 S C 1.885 176.483 174.600 -0.002 0.000 1.030 106 S CA 1.118 59.315 58.200 -0.004 0.000 0.999 106 S CB -0.537 62.660 63.200 -0.005 0.000 0.844 106 S HN 0.741 nan 8.310 nan 0.000 0.459 107 R N 2.173 122.672 120.500 -0.001 0.000 2.075 107 R HA 0.204 4.544 4.340 -0.000 0.000 0.232 107 R C 2.431 178.731 176.300 0.000 0.000 1.126 107 R CA 1.456 57.556 56.100 -0.001 0.000 0.963 107 R CB -1.243 29.058 30.300 0.000 0.000 0.858 107 R HN 0.496 nan 8.270 nan 0.000 0.435 108 A N 1.274 124.095 122.820 0.002 0.000 1.902 108 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 108 A C 2.103 179.688 177.584 0.003 0.000 1.181 108 A CA 1.869 53.908 52.037 0.004 0.000 0.623 108 A CB -0.604 18.400 19.000 0.007 0.000 0.818 108 A HN 0.551 nan 8.150 nan 0.000 0.443 109 R N -0.856 119.645 120.500 0.002 0.000 2.096 109 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 109 R C 2.278 178.577 176.300 -0.001 0.000 1.127 109 R CA 1.822 57.922 56.100 0.000 0.000 0.968 109 R CB -0.829 29.470 30.300 -0.002 0.000 0.861 109 R HN 0.345 nan 8.270 nan 0.000 0.440 110 S N 0.478 116.177 115.700 -0.002 0.000 2.356 110 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 110 S C 2.067 176.665 174.600 -0.002 0.000 1.032 110 S CA 0.916 59.114 58.200 -0.003 0.000 1.005 110 S CB -0.116 63.083 63.200 -0.002 0.000 0.867 110 S HN 0.403 nan 8.310 nan 0.000 0.449 111 R N 0.538 121.037 120.500 -0.001 0.000 2.096 111 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 111 R C 2.224 178.524 176.300 -0.001 0.000 1.127 111 R CA 1.254 57.353 56.100 -0.001 0.000 0.968 111 R CB -0.633 29.667 30.300 0.000 0.000 0.861 111 R HN 0.447 nan 8.270 nan 0.000 0.440 112 I N 1.117 121.687 120.570 -0.001 0.000 2.142 112 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 112 I C 2.463 178.578 176.117 -0.004 0.000 1.078 112 I CA 1.240 62.538 61.300 -0.002 0.000 1.343 112 I CB -0.965 37.034 38.000 -0.001 0.000 1.046 112 I HN 0.115 nan 8.210 nan 0.000 0.405 113 L N 0.665 121.885 121.223 -0.004 0.000 2.056 113 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 113 L C 2.508 179.375 176.870 -0.005 0.000 1.078 113 L CA 1.700 56.537 54.840 -0.006 0.000 0.749 113 L CB -1.130 40.925 42.059 -0.006 0.000 0.901 113 L HN 0.302 nan 8.230 nan 0.000 0.433 114 K N -0.155 120.243 120.400 -0.004 0.000 2.026 114 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 114 K C 2.204 178.801 176.600 -0.004 0.000 1.048 114 K CA 1.485 57.769 56.287 -0.004 0.000 0.929 114 K CB -0.198 32.300 32.500 -0.003 0.000 0.713 114 K HN 0.253 nan 8.250 nan 0.000 0.439 115 A N 0.951 123.769 122.820 -0.004 0.000 1.873 115 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 115 A C 1.086 178.667 177.584 -0.005 0.000 1.186 115 A CA 1.659 53.694 52.037 -0.004 0.000 0.616 115 A CB -0.331 18.668 19.000 -0.003 0.000 0.823 115 A HN 0.447 nan 8.150 nan 0.000 0.442 116 G N -4.889 103.908 108.800 -0.005 0.000 2.320 116 G HA2 0.549 4.509 3.960 -0.000 0.000 0.297 116 G HA3 0.549 4.509 3.960 -0.000 0.000 0.297 116 G C 0.382 175.277 174.900 -0.008 0.000 1.344 116 G CA 0.216 45.312 45.100 -0.007 0.000 0.851 116 G HN 1.952 nan 8.290 nan 0.000 0.567 117 G N -0.400 108.393 108.800 -0.010 0.000 2.601 117 G HA2 0.218 4.178 3.960 -0.000 0.000 0.261 117 G HA3 0.218 4.178 3.960 -0.000 0.000 0.261 117 G C 0.063 174.955 174.900 -0.013 0.000 1.289 117 G CA 1.330 46.422 45.100 -0.013 0.000 0.920 117 G HN 1.525 nan 8.290 nan 0.000 0.571 118 K N -1.869 118.522 120.400 -0.015 0.000 2.533 118 K HA 0.646 4.966 4.320 -0.000 0.000 0.284 118 K C -1.506 175.085 176.600 -0.014 0.000 1.025 118 K CA -0.991 55.288 56.287 -0.014 0.000 0.900 118 K CB 1.799 34.289 32.500 -0.017 0.000 1.519 118 K HN 0.835 nan 8.250 nan 0.000 0.432 119 I N 2.825 123.389 120.570 -0.011 0.000 2.312 119 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 119 I C -1.578 174.532 176.117 -0.012 0.000 1.008 119 I CA -0.565 60.731 61.300 -0.007 0.000 1.226 119 I CB 0.986 38.984 38.000 -0.003 0.000 1.371 119 I HN 0.477 nan 8.210 nan 0.000 0.468 120 L N 6.772 127.985 121.223 -0.016 0.000 2.370 120 L HA 0.597 4.937 4.340 -0.000 0.000 0.266 120 L C -0.039 176.822 176.870 -0.016 0.000 1.002 120 L CA -0.114 54.710 54.840 -0.028 0.000 0.818 120 L CB 2.151 44.175 42.059 -0.058 0.000 1.325 120 L HN 0.616 nan 8.230 nan 0.000 0.418 121 T N 1.717 116.267 114.554 -0.007 0.000 2.874 121 T HA 0.174 4.524 4.350 -0.000 0.000 0.281 121 T C 0.849 175.563 174.700 0.023 0.000 0.994 121 T CA 0.089 62.212 62.100 0.038 0.000 1.015 121 T CB 0.337 69.233 68.868 0.046 0.000 1.028 121 T HN 0.467 nan 8.240 nan 0.000 0.523 122 F N 1.367 121.341 119.950 0.039 0.000 2.293 122 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 122 F C 1.908 177.720 175.800 0.020 0.000 1.086 122 F CA 1.287 59.320 58.000 0.055 0.000 1.375 122 F CB 0.022 39.084 39.000 0.104 0.000 1.045 122 F HN 0.615 nan 8.300 nan 0.000 0.516 123 D N -0.155 120.348 120.400 0.171 0.000 2.097 123 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 123 D C 2.201 178.508 176.300 0.012 0.000 0.989 123 D CA 1.381 55.436 54.000 0.092 0.000 0.827 123 D CB -0.465 40.377 40.800 0.070 0.000 0.966 123 D HN 0.400 nan 8.370 nan 0.000 0.456 124 Q N -0.344 119.443 119.800 -0.023 0.000 2.079 124 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 124 Q C 2.235 178.180 176.000 -0.092 0.000 0.974 124 Q CA 0.486 56.261 55.803 -0.047 0.000 0.840 124 Q CB -0.141 28.570 28.738 -0.044 0.000 0.898 124 Q HN 0.196 nan 8.270 nan 0.000 0.430 125 L N 0.866 121.972 121.223 -0.195 0.000 2.046 125 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 125 L C 2.187 178.954 176.870 -0.171 0.000 1.077 125 L CA 1.978 56.658 54.840 -0.266 0.000 0.747 125 L CB -0.696 41.020 42.059 -0.573 0.000 0.896 125 L HN 0.119 nan 8.230 nan 0.000 0.432 126 A N -0.773 121.972 122.820 -0.126 0.000 1.902 126 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 126 A C 2.234 179.825 177.584 0.012 0.000 1.181 126 A CA 1.935 53.982 52.037 0.016 0.000 0.623 126 A CB -0.958 18.073 19.000 0.051 0.000 0.818 126 A HN 0.483 nan 8.150 nan 0.000 0.443 127 L N -0.426 120.791 121.223 -0.011 0.000 2.027 127 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 127 L C 2.201 179.069 176.870 -0.004 0.000 1.074 127 L CA 2.246 57.084 54.840 -0.004 0.000 0.745 127 L CB -0.546 41.507 42.059 -0.009 0.000 0.898 127 L HN 0.309 nan 8.230 nan 0.000 0.433 128 E N 0.012 120.199 120.200 -0.021 0.000 2.072 128 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 128 E C 1.012 177.610 176.600 -0.004 0.000 0.985 128 E CA 1.139 57.528 56.400 -0.018 0.000 0.801 128 E CB -0.306 29.372 29.700 -0.036 0.000 0.750 128 E HN 0.610 nan 8.360 nan 0.000 0.452 129 S N 0.594 116.296 115.700 0.003 0.000 2.252 129 S HA 0.278 4.748 4.470 -0.000 0.000 0.187 129 S C -1.982 172.675 174.600 0.095 0.000 1.587 129 S CA -1.271 56.951 58.200 0.036 0.000 1.215 129 S CB 1.757 64.969 63.200 0.020 0.000 1.085 129 S HN -0.145 nan 8.310 nan 0.000 0.466 130 P HA -0.209 nan 4.420 nan 0.000 0.216 130 P C 1.247 178.633 177.300 0.144 0.000 1.150 130 P CA 1.358 64.518 63.100 0.100 0.000 0.837 130 P CB 0.023 31.762 31.700 0.064 0.000 0.786 131 K N -0.595 119.886 120.400 0.135 0.000 2.211 131 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 131 K C 1.404 178.174 176.600 0.284 0.000 1.050 131 K CA 1.127 57.505 56.287 0.152 0.000 0.945 131 K CB -1.274 31.285 32.500 0.098 0.000 0.732 131 K HN 0.101 nan 8.250 nan 0.000 0.451 132 G N 1.723 110.722 108.800 0.332 0.000 2.272 132 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 132 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 132 G C -0.289 174.670 174.900 0.098 0.000 1.067 132 G CA 0.486 45.855 45.100 0.448 0.000 0.902 132 G HN 0.483 nan 8.290 nan 0.000 0.500 133 R N -0.349 120.177 120.500 0.044 0.000 2.787 133 R HA 0.678 5.018 4.340 -0.000 0.000 0.271 133 R C 1.204 177.476 176.300 -0.048 0.000 0.993 133 R CA 0.505 56.605 56.100 -0.001 0.000 0.993 133 R CB 1.088 31.406 30.300 0.029 0.000 1.155 133 R HN 1.646 nan 8.270 nan 0.000 0.486 134 G N 1.386 110.154 108.800 -0.053 0.000 2.225 134 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 134 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 134 G C -0.326 174.523 174.900 -0.085 0.000 1.060 134 G CA 0.632 45.699 45.100 -0.054 0.000 0.833 134 G HN 0.934 nan 8.290 nan 0.000 0.498 135 T N -3.532 110.946 114.554 -0.128 0.000 2.907 135 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 135 T C -0.458 174.169 174.700 -0.122 0.000 1.043 135 T CA -0.369 61.638 62.100 -0.155 0.000 1.003 135 T CB 2.891 71.594 68.868 -0.275 0.000 1.084 135 T HN 1.531 nan 8.240 nan 0.000 0.483 136 V N 3.967 123.832 119.914 -0.083 0.000 2.444 136 V HA 0.576 4.696 4.120 -0.000 0.000 0.294 136 V C -0.737 175.342 176.094 -0.025 0.000 1.022 136 V CA -1.130 61.142 62.300 -0.047 0.000 0.850 136 V CB 0.956 32.762 31.823 -0.029 0.000 0.992 136 V HN 0.964 nan 8.190 nan 0.000 0.426 137 L N 7.065 128.282 121.223 -0.010 0.000 2.371 137 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 137 L C -0.530 176.354 176.870 0.023 0.000 1.124 137 L CA -0.263 54.590 54.840 0.022 0.000 0.816 137 L CB 1.115 43.194 42.059 0.035 0.000 1.129 137 L HN 0.491 nan 8.230 nan 0.000 0.448 138 L N 2.744 123.989 121.223 0.036 0.000 2.410 138 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 138 L C -0.339 176.549 176.870 0.031 0.000 0.983 138 L CA -0.269 54.588 54.840 0.028 0.000 0.822 138 L CB 2.039 44.114 42.059 0.027 0.000 1.285 138 L HN 0.754 nan 8.230 nan 0.000 0.409 139 S N 0.000 115.714 115.700 0.023 0.000 2.498 139 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 139 S CA 0.000 58.213 58.200 0.021 0.000 1.107 139 S CB 0.000 63.212 63.200 0.019 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517