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 1ab5_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELKFLVVDDN STMRRITRNL LKELGFNNVE EAEDGVDALN KLQAGGYGFV DATA SEQUENCE ISDWNMPNMD GLELLKTIRA DGAMSALPVL MVTAEAKKEN IIAAAQAGAS DATA SEQUENCE GYVVKPFTAA TLEEKLNKIF EKLGM 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.666 176.600 0.111 0.000 1.382 5 E CA 0.000 56.454 56.400 0.089 0.000 0.976 5 E CB 0.000 29.780 29.700 0.134 0.000 0.812 6 L N 2.321 123.634 121.223 0.149 0.000 2.700 6 L HA 0.058 4.417 4.340 0.031 0.000 0.276 6 L C -0.072 176.875 176.870 0.128 0.000 1.200 6 L CA 1.330 56.212 54.840 0.071 0.000 0.951 6 L CB -0.156 41.907 42.059 0.005 0.000 1.226 6 L HN 0.328 nan 8.230 nan 0.000 0.489 7 K N 5.089 125.506 120.400 0.029 0.000 2.262 7 K HA 0.282 4.621 4.320 0.031 0.000 0.282 7 K C -0.982 175.705 176.600 0.146 0.000 1.066 7 K CA -0.448 55.901 56.287 0.102 0.000 0.901 7 K CB 0.331 32.791 32.500 -0.067 0.000 1.089 7 K HN 0.361 nan 8.250 nan 0.000 0.476 8 F N 3.662 123.726 119.950 0.190 0.000 2.397 8 F HA 0.362 4.906 4.527 0.028 0.000 0.331 8 F C -0.065 175.896 175.800 0.268 0.000 1.090 8 F CA -0.910 57.220 58.000 0.217 0.000 1.065 8 F CB 1.070 40.123 39.000 0.088 0.000 1.184 8 F HN 0.311 nan 8.300 nan 0.000 0.499 9 L N 3.557 125.006 121.223 0.377 0.000 2.343 9 L HA 0.600 4.959 4.340 0.031 0.000 0.278 9 L C -1.285 175.682 176.870 0.162 0.000 0.996 9 L CA -0.537 54.407 54.840 0.173 0.000 0.831 9 L CB 1.334 43.295 42.059 -0.163 0.000 1.232 9 L HN 0.321 nan 8.230 nan 0.000 0.413 10 V N 6.138 126.140 119.914 0.147 0.000 2.364 10 V HA 0.463 4.602 4.120 0.031 0.000 0.272 10 V C -0.268 175.871 176.094 0.076 0.000 1.036 10 V CA -0.520 61.856 62.300 0.127 0.000 0.880 10 V CB 1.581 33.476 31.823 0.121 0.000 0.991 10 V HN 0.516 nan 8.190 nan 0.000 0.460 11 V N 4.492 124.445 119.914 0.066 0.000 2.417 11 V HA 0.703 4.842 4.120 0.031 0.000 0.291 11 V C -0.512 175.614 176.094 0.053 0.000 1.024 11 V CA -0.334 61.988 62.300 0.036 0.000 0.861 11 V CB 1.636 33.463 31.823 0.007 0.000 0.985 11 V HN 0.933 nan 8.190 nan 0.000 0.436 12 D N 2.496 122.922 120.400 0.045 0.000 2.747 12 D HA 0.086 4.745 4.640 0.031 0.000 0.218 12 D C 0.002 176.325 176.300 0.038 0.000 1.230 12 D CA -0.309 53.723 54.000 0.053 0.000 0.774 12 D CB 2.163 43.005 40.800 0.071 0.000 1.667 12 D HN 0.651 nan 8.370 nan 0.000 0.499 13 D N 1.248 121.669 120.400 0.035 0.000 2.355 13 D HA -0.098 4.561 4.640 0.031 0.000 0.218 13 D C 0.181 176.496 176.300 0.026 0.000 1.004 13 D CA -0.047 53.968 54.000 0.026 0.000 0.880 13 D CB 0.185 40.998 40.800 0.022 0.000 0.911 13 D HN 0.111 nan 8.370 nan 0.000 0.528 14 N N 0.965 119.684 118.700 0.031 0.000 2.420 14 N HA 0.010 4.769 4.740 0.031 0.000 0.249 14 N C 0.593 176.116 175.510 0.023 0.000 1.033 14 N CA -0.095 52.970 53.050 0.025 0.000 0.944 14 N CB 1.578 40.081 38.487 0.027 0.000 1.113 14 N HN -0.176 nan 8.380 nan 0.000 0.502 15 S N 2.301 118.012 115.700 0.018 0.000 2.382 15 S HA -0.116 4.372 4.470 0.031 0.000 0.228 15 S C 1.347 175.954 174.600 0.012 0.000 1.027 15 S CA 1.827 60.037 58.200 0.016 0.000 0.991 15 S CB 0.010 63.218 63.200 0.014 0.000 0.823 15 S HN 0.742 nan 8.310 nan 0.000 0.469 16 T N 1.548 116.105 114.554 0.005 0.000 2.701 16 T HA -0.065 4.304 4.350 0.031 0.000 0.263 16 T C 1.771 176.464 174.700 -0.011 0.000 1.040 16 T CA 1.631 63.728 62.100 -0.004 0.000 1.147 16 T CB -0.329 68.533 68.868 -0.009 0.000 0.865 16 T HN 0.343 nan 8.240 nan 0.000 0.426 17 M N 1.210 120.805 119.600 -0.008 0.000 2.213 17 M HA 0.019 4.518 4.480 0.031 0.000 0.263 17 M C 2.090 178.396 176.300 0.010 0.000 1.062 17 M CA 1.403 56.694 55.300 -0.015 0.000 1.105 17 M CB -0.284 32.319 32.600 0.004 0.000 1.385 17 M HN 0.016 nan 8.290 nan 0.000 0.417 18 R N -1.121 119.396 120.500 0.027 0.000 2.092 18 R HA -0.125 4.234 4.340 0.031 0.000 0.231 18 R C 2.410 178.729 176.300 0.032 0.000 1.119 18 R CA 1.499 57.625 56.100 0.043 0.000 0.970 18 R CB -0.503 29.823 30.300 0.043 0.000 0.864 18 R HN 0.442 nan 8.270 nan 0.000 0.440 19 R N 1.084 121.593 120.500 0.015 0.000 2.066 19 R HA -0.070 4.288 4.340 0.031 0.000 0.232 19 R C 2.220 178.517 176.300 -0.005 0.000 1.131 19 R CA 1.226 57.331 56.100 0.007 0.000 0.955 19 R CB -0.164 30.137 30.300 0.001 0.000 0.851 19 R HN 0.129 nan 8.270 nan 0.000 0.432 20 I N 0.147 120.702 120.570 -0.026 0.000 2.142 20 I HA -0.276 3.913 4.170 0.031 0.000 0.240 20 I C 2.134 178.230 176.117 -0.034 0.000 1.078 20 I CA 1.729 62.996 61.300 -0.056 0.000 1.343 20 I CB -0.441 37.489 38.000 -0.118 0.000 1.046 20 I HN 0.250 nan 8.210 nan 0.000 0.405 21 T N 0.315 114.867 114.554 -0.002 0.000 2.684 21 T HA -0.252 4.117 4.350 0.031 0.000 0.267 21 T C 2.005 176.731 174.700 0.044 0.000 1.036 21 T CA 1.437 63.585 62.100 0.080 0.000 1.148 21 T CB -0.380 68.581 68.868 0.155 0.000 0.863 21 T HN 0.304 nan 8.240 nan 0.000 0.436 22 R N 1.071 121.590 120.500 0.030 0.000 2.105 22 R HA -0.101 4.258 4.340 0.031 0.000 0.239 22 R C 2.195 178.500 176.300 0.007 0.000 1.135 22 R CA 1.371 57.482 56.100 0.019 0.000 0.967 22 R CB -0.223 30.095 30.300 0.031 0.000 0.861 22 R HN 0.386 nan 8.270 nan 0.000 0.442 23 N N 0.186 118.890 118.700 0.006 0.000 2.216 23 N HA -0.115 4.644 4.740 0.031 0.000 0.183 23 N C 1.612 177.125 175.510 0.005 0.000 1.017 23 N CA 0.750 53.801 53.050 0.002 0.000 0.861 23 N CB 0.030 38.514 38.487 -0.006 0.000 0.986 23 N HN 0.127 nan 8.380 nan 0.000 0.428 24 L N 1.476 122.708 121.223 0.014 0.000 2.083 24 L HA -0.037 4.322 4.340 0.031 0.000 0.209 24 L C 2.296 179.184 176.870 0.031 0.000 1.083 24 L CA 1.012 55.873 54.840 0.034 0.000 0.752 24 L CB -1.222 40.891 42.059 0.089 0.000 0.899 24 L HN 0.154 nan 8.230 nan 0.000 0.433 25 L N -0.922 120.300 121.223 -0.002 0.000 2.056 25 L HA -0.213 4.146 4.340 0.031 0.000 0.207 25 L C 2.592 179.492 176.870 0.050 0.000 1.078 25 L CA 1.066 55.896 54.840 -0.017 0.000 0.749 25 L CB -0.453 41.472 42.059 -0.222 0.000 0.901 25 L HN 0.241 nan 8.230 nan 0.000 0.433 26 K N 0.402 120.812 120.400 0.016 0.000 2.032 26 K HA -0.278 4.061 4.320 0.031 0.000 0.209 26 K C 2.111 178.706 176.600 -0.008 0.000 1.048 26 K CA 1.884 58.178 56.287 0.012 0.000 0.927 26 K CB -0.072 32.432 32.500 0.008 0.000 0.712 26 K HN 0.249 nan 8.250 nan 0.000 0.441 27 E N 0.125 120.324 120.200 -0.003 0.000 2.118 27 E HA -0.196 4.173 4.350 0.031 0.000 0.195 27 E C 1.516 178.099 176.600 -0.027 0.000 0.992 27 E CA 0.906 57.298 56.400 -0.012 0.000 0.804 27 E CB 0.098 29.798 29.700 -0.001 0.000 0.741 27 E HN 0.170 nan 8.360 nan 0.000 0.458 28 L N -0.226 120.993 121.223 -0.007 0.000 2.610 28 L HA 0.114 4.473 4.340 0.031 0.000 0.232 28 L C 1.523 178.239 176.870 -0.257 0.000 1.149 28 L CA 1.443 56.265 54.840 -0.030 0.000 0.872 28 L CB -0.019 42.125 42.059 0.142 0.000 0.992 28 L HN 0.378 nan 8.230 nan 0.000 0.447 29 G N -1.708 106.945 108.800 -0.244 0.000 2.134 29 G HA2 -0.269 3.709 3.960 0.031 0.000 0.209 29 G HA3 -0.269 3.709 3.960 0.031 0.000 0.209 29 G C 0.011 174.616 174.900 -0.491 0.000 0.993 29 G CA -0.427 44.453 45.100 -0.367 0.000 0.669 29 G HN 0.153 nan 8.290 nan 0.000 0.519 30 F N 0.890 120.815 119.950 -0.042 0.000 2.382 30 F HA 0.468 5.014 4.527 0.032 0.000 0.361 30 F C 0.790 176.569 175.800 -0.035 0.000 1.109 30 F CA -1.146 56.837 58.000 -0.029 0.000 1.031 30 F CB 1.325 40.227 39.000 -0.163 0.000 1.234 30 F HN 0.020 nan 8.300 nan 0.000 0.445 31 N N 0.587 119.379 118.700 0.154 0.000 2.236 31 N HA -0.019 4.740 4.740 0.031 0.000 0.196 31 N C 0.259 175.846 175.510 0.130 0.000 1.114 31 N CA -0.101 53.011 53.050 0.103 0.000 0.859 31 N CB 0.138 38.658 38.487 0.056 0.000 0.982 31 N HN 0.233 nan 8.380 nan 0.000 0.493 32 N N 1.456 120.275 118.700 0.198 0.000 3.298 32 N HA 0.131 4.890 4.740 0.031 0.000 0.292 32 N C -1.542 174.120 175.510 0.253 0.000 1.271 32 N CA -0.046 53.120 53.050 0.193 0.000 1.184 32 N CB 0.089 38.690 38.487 0.190 0.000 1.452 32 N HN -0.143 nan 8.380 nan 0.000 0.534 33 V N 1.383 121.416 119.914 0.199 0.000 2.495 33 V HA 0.461 4.599 4.120 0.031 0.000 0.298 33 V C 0.127 176.336 176.094 0.193 0.000 1.031 33 V CA -0.822 61.611 62.300 0.221 0.000 0.871 33 V CB 2.072 33.974 31.823 0.132 0.000 0.988 33 V HN 0.286 nan 8.190 nan 0.000 0.432 34 E N 3.001 123.351 120.200 0.249 0.000 2.320 34 E HA 0.622 4.990 4.350 0.031 0.000 0.264 34 E C -1.034 175.669 176.600 0.171 0.000 0.923 34 E CA -0.656 55.880 56.400 0.227 0.000 0.796 34 E CB 3.129 33.056 29.700 0.379 0.000 1.262 34 E HN 0.905 nan 8.360 nan 0.000 0.428 35 E N -0.411 119.858 120.200 0.116 0.000 2.393 35 E HA 0.811 5.180 4.350 0.031 0.000 0.273 35 E C -1.393 175.229 176.600 0.036 0.000 0.918 35 E CA -1.205 55.239 56.400 0.073 0.000 0.773 35 E CB 2.110 31.851 29.700 0.068 0.000 1.275 35 E HN 0.388 nan 8.360 nan 0.000 0.451 36 A N 0.955 123.783 122.820 0.015 0.000 2.515 36 A HA 0.444 4.782 4.320 0.031 0.000 0.296 36 A C -0.295 177.292 177.584 0.005 0.000 1.094 36 A CA -0.712 51.322 52.037 -0.006 0.000 0.718 36 A CB 1.573 20.546 19.000 -0.045 0.000 1.307 36 A HN 0.753 nan 8.150 nan 0.000 0.408 37 E N -0.170 120.031 120.200 0.002 0.000 2.476 37 E HA 0.214 4.583 4.350 0.031 0.000 0.199 37 E C -0.897 175.704 176.600 0.001 0.000 1.021 37 E CA 0.670 57.074 56.400 0.007 0.000 0.907 37 E CB 0.353 30.058 29.700 0.008 0.000 0.974 37 E HN 0.793 nan 8.360 nan 0.000 0.489 38 D N -2.935 117.458 120.400 -0.011 0.000 2.764 38 D HA 0.102 4.761 4.640 0.031 0.000 0.293 38 D C 0.803 177.081 176.300 -0.035 0.000 1.287 38 D CA -0.427 53.562 54.000 -0.019 0.000 0.768 38 D CB -0.065 40.725 40.800 -0.017 0.000 1.288 38 D HN -0.134 nan 8.370 nan 0.000 0.426 39 G N -0.360 108.412 108.800 -0.047 0.000 2.446 39 G HA2 -0.227 3.752 3.960 0.031 0.000 0.217 39 G HA3 -0.227 3.752 3.960 0.031 0.000 0.217 39 G C 1.395 176.263 174.900 -0.054 0.000 1.168 39 G CA 1.522 46.585 45.100 -0.061 0.000 0.771 39 G HN 0.358 nan 8.290 nan 0.000 0.551 40 V N 1.419 121.307 119.914 -0.043 0.000 2.252 40 V HA -0.223 3.916 4.120 0.031 0.000 0.249 40 V C 2.565 178.638 176.094 -0.035 0.000 1.056 40 V CA 2.436 64.715 62.300 -0.036 0.000 1.022 40 V CB -0.488 31.318 31.823 -0.027 0.000 0.641 40 V HN 0.435 nan 8.190 nan 0.000 0.445 41 D N -0.085 120.296 120.400 -0.032 0.000 2.144 41 D HA -0.117 4.542 4.640 0.031 0.000 0.199 41 D C 2.108 178.378 176.300 -0.050 0.000 0.984 41 D CA 1.535 55.517 54.000 -0.029 0.000 0.834 41 D CB -0.122 40.667 40.800 -0.019 0.000 0.955 41 D HN 0.381 nan 8.370 nan 0.000 0.465 42 A N 0.197 122.977 122.820 -0.066 0.000 1.877 42 A HA -0.078 4.261 4.320 0.031 0.000 0.216 42 A C 2.504 180.014 177.584 -0.122 0.000 1.186 42 A CA 1.080 53.052 52.037 -0.109 0.000 0.620 42 A CB -0.881 18.058 19.000 -0.101 0.000 0.822 42 A HN 0.351 nan 8.150 nan 0.000 0.443 43 L N 0.095 121.267 121.223 -0.085 0.000 2.131 43 L HA -0.201 4.158 4.340 0.031 0.000 0.210 43 L C 2.552 179.393 176.870 -0.049 0.000 1.092 43 L CA 1.427 56.225 54.840 -0.069 0.000 0.759 43 L CB -0.562 41.465 42.059 -0.054 0.000 0.903 43 L HN 0.635 nan 8.230 nan 0.000 0.435 44 N N 0.469 119.145 118.700 -0.040 0.000 2.166 44 N HA -0.218 4.541 4.740 0.031 0.000 0.186 44 N C 1.700 177.208 175.510 -0.004 0.000 1.019 44 N CA 1.269 54.308 53.050 -0.017 0.000 0.856 44 N CB 0.171 38.651 38.487 -0.012 0.000 0.993 44 N HN 0.411 nan 8.380 nan 0.000 0.426 45 K N 0.352 120.733 120.400 -0.031 0.000 2.128 45 K HA 0.067 4.406 4.320 0.031 0.000 0.202 45 K C 2.236 178.852 176.600 0.028 0.000 1.050 45 K CA 0.319 56.609 56.287 0.006 0.000 0.966 45 K CB -0.008 32.449 32.500 -0.073 0.000 0.759 45 K HN 0.139 nan 8.250 nan 0.000 0.454 46 L N 1.593 122.748 121.223 -0.114 0.000 2.079 46 L HA -0.233 4.126 4.340 0.031 0.000 0.210 46 L C 2.465 179.373 176.870 0.063 0.000 1.081 46 L CA 1.380 56.193 54.840 -0.045 0.000 0.752 46 L CB -0.405 41.590 42.059 -0.106 0.000 0.896 46 L HN 0.272 nan 8.230 nan 0.000 0.433 47 Q N -0.522 119.296 119.800 0.030 0.000 2.226 47 Q HA -0.184 4.175 4.340 0.031 0.000 0.204 47 Q C 2.342 178.376 176.000 0.056 0.000 0.975 47 Q CA 1.326 57.148 55.803 0.032 0.000 0.866 47 Q CB -0.183 28.563 28.738 0.013 0.000 0.915 47 Q HN 0.578 nan 8.270 nan 0.000 0.440 48 A N 0.685 123.558 122.820 0.089 0.000 2.067 48 A HA 0.176 4.515 4.320 0.031 0.000 0.219 48 A C 1.117 178.753 177.584 0.087 0.000 1.158 48 A CA 1.077 53.168 52.037 0.090 0.000 0.661 48 A CB -0.652 18.422 19.000 0.122 0.000 0.801 48 A HN 0.440 nan 8.150 nan 0.000 0.452 49 G N -3.469 105.409 108.800 0.130 0.000 2.781 49 G HA2 0.377 4.355 3.960 0.031 0.000 0.683 49 G HA3 0.377 4.355 3.960 0.031 0.000 0.683 49 G C 1.013 175.942 174.900 0.048 0.000 1.390 49 G CA 0.350 45.508 45.100 0.097 0.000 0.850 49 G HN 2.104 nan 8.290 nan 0.000 0.557 50 G N -1.895 106.896 108.800 -0.016 0.000 2.195 50 G HA2 -0.068 3.911 3.960 0.031 0.000 0.224 50 G HA3 -0.068 3.911 3.960 0.031 0.000 0.224 50 G C 0.395 175.119 174.900 -0.293 0.000 0.990 50 G CA 0.911 45.908 45.100 -0.171 0.000 0.639 50 G HN 1.659 nan 8.290 nan 0.000 0.514 51 Y N 0.249 120.544 120.300 -0.009 0.000 2.320 51 Y HA 0.533 5.101 4.550 0.031 0.000 0.324 51 Y C 1.573 177.445 175.900 -0.047 0.000 1.190 51 Y CA 0.547 58.637 58.100 -0.016 0.000 1.215 51 Y CB 1.907 40.362 38.460 -0.008 0.000 1.221 51 Y HN 0.085 nan 8.280 nan 0.000 0.486 52 G N 1.172 110.004 108.800 0.053 0.000 2.848 52 G HA2 0.106 4.085 3.960 0.031 0.000 0.213 52 G HA3 0.106 4.085 3.960 0.031 0.000 0.213 52 G C -0.894 173.970 174.900 -0.059 0.000 1.101 52 G CA 0.253 45.337 45.100 -0.027 0.000 0.778 52 G HN 0.406 nan 8.290 nan 0.000 0.536 53 F N 0.530 120.310 119.950 -0.283 0.000 2.608 53 F HA 0.617 5.160 4.527 0.027 0.000 0.309 53 F C -1.328 174.382 175.800 -0.151 0.000 1.103 53 F CA -1.056 56.744 58.000 -0.333 0.000 0.954 53 F CB 2.268 40.753 39.000 -0.859 0.000 1.267 53 F HN -0.137 nan 8.300 nan 0.000 0.444 54 V N 6.306 126.183 119.914 -0.061 0.000 2.540 54 V HA 0.536 4.675 4.120 0.031 0.000 0.302 54 V C -0.457 175.750 176.094 0.189 0.000 1.035 54 V CA -0.685 61.656 62.300 0.069 0.000 0.873 54 V CB 1.900 33.681 31.823 -0.070 0.000 0.992 54 V HN 0.562 nan 8.190 nan 0.000 0.428 55 I N 4.405 125.124 120.570 0.249 0.000 2.410 55 I HA 0.557 4.746 4.170 0.031 0.000 0.286 55 I C -0.128 176.072 176.117 0.138 0.000 1.009 55 I CA -0.084 61.354 61.300 0.229 0.000 1.111 55 I CB 1.995 40.148 38.000 0.256 0.000 1.262 55 I HN 0.746 nan 8.210 nan 0.000 0.443 56 S N 2.967 118.732 115.700 0.107 0.000 2.548 56 S HA 0.520 5.009 4.470 0.031 0.000 0.286 56 S C -0.934 173.740 174.600 0.123 0.000 1.098 56 S CA -0.916 57.334 58.200 0.084 0.000 0.930 56 S CB 2.451 65.664 63.200 0.022 0.000 1.070 56 S HN 0.545 nan 8.310 nan 0.000 0.480 57 D N 0.639 121.113 120.400 0.123 0.000 2.377 57 D HA 0.185 4.843 4.640 0.031 0.000 0.245 57 D C 0.576 176.993 176.300 0.194 0.000 1.196 57 D CA -0.471 53.634 54.000 0.176 0.000 0.962 57 D CB 0.465 41.351 40.800 0.144 0.000 1.127 57 D HN 0.665 nan 8.370 nan 0.000 0.471 58 W N 1.387 122.715 121.300 0.047 0.000 2.526 58 W HA 0.055 4.730 4.660 0.025 0.000 0.294 58 W C 0.112 176.643 176.519 0.021 0.000 1.181 58 W CA 0.233 57.597 57.345 0.031 0.000 1.373 58 W CB -0.116 29.363 29.460 0.032 0.000 1.112 58 W HN 0.347 nan 8.180 nan 0.000 0.545 59 N N 1.199 120.065 118.700 0.275 0.000 2.426 59 N HA 0.298 5.057 4.740 0.031 0.000 0.257 59 N C -1.084 174.472 175.510 0.077 0.000 1.002 59 N CA 0.378 53.522 53.050 0.158 0.000 0.942 59 N CB 0.427 39.023 38.487 0.183 0.000 1.112 59 N HN -0.131 nan 8.380 nan 0.000 0.499 60 M N 2.705 122.320 119.600 0.025 0.000 2.578 60 M HA 0.451 4.950 4.480 0.031 0.000 0.276 60 M C -2.577 173.721 176.300 -0.004 0.000 1.245 60 M CA -1.584 53.722 55.300 0.011 0.000 0.871 60 M CB 2.805 35.402 32.600 -0.004 0.000 1.722 60 M HN 0.350 nan 8.290 nan 0.000 0.473 61 P HA 0.430 nan 4.420 nan 0.000 0.281 61 P C -0.657 176.634 177.300 -0.015 0.000 1.264 61 P CA 0.018 63.115 63.100 -0.005 0.000 0.824 61 P CB 1.181 32.882 31.700 0.001 0.000 1.092 62 N N -1.396 117.294 118.700 -0.016 0.000 2.858 62 N HA -0.230 4.528 4.740 0.031 0.000 0.221 62 N C 0.226 175.716 175.510 -0.032 0.000 0.175 62 N CA 1.828 54.865 53.050 -0.021 0.000 4.001 62 N CB -1.273 37.203 38.487 -0.019 0.000 0.946 62 N HN 0.610 nan 8.380 nan 0.000 0.234 63 M N 2.188 121.764 119.600 -0.041 0.000 2.124 63 M HA 0.226 4.725 4.480 0.031 0.000 0.280 63 M C -1.275 174.980 176.300 -0.076 0.000 0.954 63 M CA -0.647 54.617 55.300 -0.059 0.000 0.958 63 M CB 1.327 33.891 32.600 -0.060 0.000 1.611 63 M HN 0.301 nan 8.290 nan 0.000 0.449 64 D N 3.240 123.579 120.400 -0.101 0.000 2.380 64 D HA 0.284 4.943 4.640 0.031 0.000 0.254 64 D C 1.124 177.301 176.300 -0.204 0.000 1.288 64 D CA 0.112 54.029 54.000 -0.139 0.000 1.008 64 D CB 0.156 40.858 40.800 -0.162 0.000 1.099 64 D HN 0.637 nan 8.370 nan 0.000 0.537 65 G N -0.992 107.633 108.800 -0.292 0.000 2.402 65 G HA2 -0.197 3.782 3.960 0.031 0.000 0.216 65 G HA3 -0.197 3.782 3.960 0.031 0.000 0.216 65 G C 1.349 175.982 174.900 -0.445 0.000 1.162 65 G CA 0.772 45.675 45.100 -0.327 0.000 0.777 65 G HN 0.385 nan 8.290 nan 0.000 0.539 66 L N 0.424 121.223 121.223 -0.706 0.000 2.093 66 L HA 0.075 4.433 4.340 0.031 0.000 0.208 66 L C 2.539 179.225 176.870 -0.306 0.000 1.085 66 L CA 1.620 56.100 54.840 -0.599 0.000 0.755 66 L CB -0.310 41.319 42.059 -0.716 0.000 0.904 66 L HN 0.091 nan 8.230 nan 0.000 0.435 67 E N -0.748 119.304 120.200 -0.248 0.000 2.152 67 E HA -0.158 4.211 4.350 0.031 0.000 0.192 67 E C 2.113 178.633 176.600 -0.134 0.000 0.983 67 E CA 0.895 57.202 56.400 -0.155 0.000 0.818 67 E CB -0.309 29.317 29.700 -0.123 0.000 0.758 67 E HN 0.397 nan 8.360 nan 0.000 0.467 68 L N 0.801 121.934 121.223 -0.150 0.000 2.141 68 L HA -0.115 4.243 4.340 0.031 0.000 0.209 68 L C 2.118 178.920 176.870 -0.114 0.000 1.094 68 L CA 1.130 55.898 54.840 -0.120 0.000 0.763 68 L CB -0.437 41.552 42.059 -0.116 0.000 0.908 68 L HN 0.095 nan 8.230 nan 0.000 0.437 69 L N -0.521 120.621 121.223 -0.136 0.000 2.049 69 L HA -0.107 4.251 4.340 0.031 0.000 0.203 69 L C 2.424 179.239 176.870 -0.092 0.000 1.074 69 L CA 1.706 56.478 54.840 -0.113 0.000 0.749 69 L CB -0.718 41.265 42.059 -0.126 0.000 0.907 69 L HN 0.181 nan 8.230 nan 0.000 0.439 70 K N -1.050 119.294 120.400 -0.095 0.000 2.103 70 K HA -0.142 4.197 4.320 0.031 0.000 0.207 70 K C 1.871 178.434 176.600 -0.061 0.000 1.048 70 K CA 1.939 58.184 56.287 -0.071 0.000 0.930 70 K CB -0.381 32.076 32.500 -0.071 0.000 0.716 70 K HN 0.412 nan 8.250 nan 0.000 0.444 71 T N 1.560 116.074 114.554 -0.067 0.000 2.737 71 T HA -0.060 4.309 4.350 0.031 0.000 0.265 71 T C 1.913 176.581 174.700 -0.053 0.000 1.038 71 T CA 0.978 63.044 62.100 -0.057 0.000 1.144 71 T CB -0.147 68.686 68.868 -0.060 0.000 0.866 71 T HN 0.120 nan 8.240 nan 0.000 0.434 72 I N 0.647 121.180 120.570 -0.063 0.000 2.163 72 I HA -0.193 3.996 4.170 0.031 0.000 0.243 72 I C 2.845 178.930 176.117 -0.054 0.000 1.085 72 I CA 1.141 62.405 61.300 -0.061 0.000 1.347 72 I CB -0.231 37.724 38.000 -0.075 0.000 1.044 72 I HN 0.052 nan 8.210 nan 0.000 0.408 73 R N 0.739 121.205 120.500 -0.055 0.000 2.120 73 R HA -0.057 4.302 4.340 0.031 0.000 0.234 73 R C 2.079 178.356 176.300 -0.037 0.000 1.123 73 R CA 1.430 57.502 56.100 -0.047 0.000 0.975 73 R CB -0.743 29.529 30.300 -0.046 0.000 0.866 73 R HN 0.369 nan 8.270 nan 0.000 0.446 74 A N 0.557 123.355 122.820 -0.037 0.000 2.208 74 A HA -0.041 4.298 4.320 0.031 0.000 0.209 74 A C 0.531 178.099 177.584 -0.026 0.000 1.161 74 A CA 0.068 52.087 52.037 -0.030 0.000 0.782 74 A CB -0.033 18.949 19.000 -0.030 0.000 0.816 74 A HN 0.101 nan 8.150 nan 0.000 0.477 75 D N -0.049 120.334 120.400 -0.028 0.000 2.443 75 D HA 0.316 4.975 4.640 0.031 0.000 0.221 75 D C 1.382 177.670 176.300 -0.021 0.000 1.097 75 D CA 0.342 54.327 54.000 -0.024 0.000 0.865 75 D CB 1.105 41.890 40.800 -0.025 0.000 1.034 75 D HN 0.124 nan 8.370 nan 0.000 0.511 76 G N 3.426 112.216 108.800 -0.017 0.000 2.596 76 G HA2 -0.370 3.609 3.960 0.031 0.000 0.223 76 G HA3 -0.370 3.609 3.960 0.031 0.000 0.223 76 G C 1.334 176.226 174.900 -0.014 0.000 1.120 76 G CA 1.223 46.314 45.100 -0.015 0.000 0.752 76 G HN 0.597 nan 8.290 nan 0.000 0.596 77 A N -0.345 122.468 122.820 -0.012 0.000 2.016 77 A HA 0.357 4.696 4.320 0.031 0.000 0.217 77 A C 2.270 179.848 177.584 -0.010 0.000 1.162 77 A CA 1.334 53.366 52.037 -0.008 0.000 0.662 77 A CB -0.075 18.923 19.000 -0.003 0.000 0.812 77 A HN 0.414 nan 8.150 nan 0.000 0.450 78 M N -0.890 118.700 119.600 -0.017 0.000 2.333 78 M HA 0.080 4.578 4.480 0.031 0.000 0.257 78 M C 1.611 177.889 176.300 -0.038 0.000 1.078 78 M CA 0.104 55.389 55.300 -0.025 0.000 1.005 78 M CB 0.400 32.982 32.600 -0.030 0.000 1.444 78 M HN 0.274 nan 8.290 nan 0.000 0.496 79 S N 1.562 117.242 115.700 -0.034 0.000 2.387 79 S HA -0.154 4.335 4.470 0.031 0.000 0.230 79 S C 1.946 176.518 174.600 -0.046 0.000 1.035 79 S CA 1.672 59.849 58.200 -0.038 0.000 1.014 79 S CB -0.259 62.924 63.200 -0.029 0.000 0.836 79 S HN 0.617 nan 8.310 nan 0.000 0.466 80 A N 0.476 123.270 122.820 -0.042 0.000 2.238 80 A HA 0.311 4.650 4.320 0.031 0.000 0.208 80 A C 0.680 178.220 177.584 -0.074 0.000 1.177 80 A CA 0.043 52.052 52.037 -0.047 0.000 0.804 80 A CB -0.363 18.618 19.000 -0.032 0.000 0.823 80 A HN 0.413 nan 8.150 nan 0.000 0.482 81 L N 1.357 122.526 121.223 -0.091 0.000 2.462 81 L HA 0.175 4.534 4.340 0.031 0.000 0.272 81 L C -2.338 174.391 176.870 -0.235 0.000 1.166 81 L CA -1.628 53.126 54.840 -0.144 0.000 0.880 81 L CB 0.739 42.724 42.059 -0.122 0.000 1.142 81 L HN 0.064 nan 8.230 nan 0.000 0.473 82 P HA 0.108 nan 4.420 nan 0.000 0.276 82 P C -0.998 175.870 177.300 -0.719 0.000 1.235 82 P CA -0.119 62.643 63.100 -0.563 0.000 0.772 82 P CB 1.029 32.231 31.700 -0.830 0.000 0.871 83 V N 5.285 124.942 119.914 -0.428 0.000 2.407 83 V HA 0.264 4.403 4.120 0.031 0.000 0.291 83 V C -0.222 175.788 176.094 -0.140 0.000 1.018 83 V CA -0.659 61.479 62.300 -0.270 0.000 0.842 83 V CB 1.493 33.232 31.823 -0.140 0.000 0.996 83 V HN 0.355 nan 8.190 nan 0.000 0.426 84 L N 6.767 127.981 121.223 -0.014 0.000 2.264 84 L HA 0.609 4.968 4.340 0.031 0.000 0.289 84 L C -0.194 176.743 176.870 0.111 0.000 1.044 84 L CA 0.094 55.001 54.840 0.111 0.000 0.807 84 L CB 1.210 43.432 42.059 0.271 0.000 1.192 84 L HN 0.492 nan 8.230 nan 0.000 0.425 85 M N 5.737 125.420 119.600 0.139 0.000 2.157 85 M HA 0.352 4.850 4.480 0.031 0.000 0.354 85 M C -0.765 175.673 176.300 0.230 0.000 1.170 85 M CA -0.435 54.996 55.300 0.218 0.000 1.060 85 M CB 1.434 34.235 32.600 0.335 0.000 1.615 85 M HN 0.272 nan 8.290 nan 0.000 0.460 86 V N 4.060 124.114 119.914 0.232 0.000 2.350 86 V HA 0.453 4.591 4.120 0.031 0.000 0.276 86 V C 0.417 176.667 176.094 0.261 0.000 1.028 86 V CA -0.490 61.938 62.300 0.213 0.000 0.860 86 V CB 1.190 33.150 31.823 0.228 0.000 0.990 86 V HN 0.974 nan 8.190 nan 0.000 0.453 87 T N 1.953 116.624 114.554 0.195 0.000 2.950 87 T HA 0.740 5.109 4.350 0.031 0.000 0.288 87 T C 0.779 175.524 174.700 0.075 0.000 1.035 87 T CA -0.038 62.107 62.100 0.074 0.000 1.028 87 T CB 2.308 71.081 68.868 -0.157 0.000 1.109 87 T HN 0.559 nan 8.240 nan 0.000 0.514 88 A N 0.567 123.398 122.820 0.018 0.000 1.973 88 A HA 0.299 4.638 4.320 0.031 0.000 0.210 88 A C 0.947 178.524 177.584 -0.011 0.000 1.200 88 A CA 0.240 52.294 52.037 0.029 0.000 0.707 88 A CB -0.685 18.331 19.000 0.026 0.000 0.862 88 A HN 0.959 nan 8.150 nan 0.000 0.461 89 E N -0.179 119.974 120.200 -0.079 0.000 2.408 89 E HA 0.513 4.882 4.350 0.031 0.000 0.259 89 E C 0.761 177.316 176.600 -0.076 0.000 1.110 89 E CA 0.230 56.570 56.400 -0.101 0.000 0.929 89 E CB 0.584 30.174 29.700 -0.183 0.000 0.971 89 E HN 0.176 nan 8.360 nan 0.000 0.438 90 A N 2.580 125.365 122.820 -0.058 0.000 1.832 90 A HA 0.005 4.343 4.320 0.031 0.000 0.214 90 A C 1.151 178.696 177.584 -0.064 0.000 1.242 90 A CA 1.332 53.358 52.037 -0.019 0.000 0.603 90 A CB -0.146 18.849 19.000 -0.007 0.000 0.902 90 A HN 0.581 nan 8.150 nan 0.000 0.455 91 K N -0.175 120.160 120.400 -0.108 0.000 3.394 91 K HA 0.206 4.545 4.320 0.031 0.000 0.166 91 K C -0.613 175.890 176.600 -0.161 0.000 1.063 91 K CA -0.190 55.997 56.287 -0.167 0.000 0.764 91 K CB 0.201 32.648 32.500 -0.089 0.000 0.870 91 K HN 0.349 nan 8.250 nan 0.000 0.556 92 K N 0.514 120.801 120.400 -0.189 0.000 2.842 92 K HA 0.087 4.425 4.320 0.031 0.000 0.310 92 K C 1.144 177.646 176.600 -0.163 0.000 0.992 92 K CA -0.357 55.839 56.287 -0.151 0.000 1.207 92 K CB 0.229 32.647 32.500 -0.136 0.000 1.478 92 K HN 0.268 nan 8.250 nan 0.000 0.601 93 E N 1.192 121.319 120.200 -0.123 0.000 2.515 93 E HA -0.150 4.219 4.350 0.031 0.000 0.201 93 E C 0.693 177.233 176.600 -0.099 0.000 1.071 93 E CA 1.112 57.459 56.400 -0.089 0.000 0.880 93 E CB -0.642 29.032 29.700 -0.043 0.000 0.828 93 E HN 0.444 nan 8.360 nan 0.000 0.540 94 N N 1.112 119.682 118.700 -0.216 0.000 2.109 94 N HA -0.015 4.744 4.740 0.031 0.000 0.188 94 N C 2.075 177.433 175.510 -0.254 0.000 1.034 94 N CA 1.285 54.135 53.050 -0.333 0.000 0.846 94 N CB -0.179 37.765 38.487 -0.905 0.000 1.010 94 N HN 0.105 nan 8.380 nan 0.000 0.425 95 I N 0.815 121.164 120.570 -0.369 0.000 2.399 95 I HA -0.248 3.941 4.170 0.031 0.000 0.254 95 I C 1.484 177.516 176.117 -0.143 0.000 1.146 95 I CA 0.969 62.051 61.300 -0.363 0.000 1.412 95 I CB -0.254 37.394 38.000 -0.586 0.000 1.076 95 I HN 0.145 nan 8.210 nan 0.000 0.432 96 I N 0.906 121.420 120.570 -0.093 0.000 2.233 96 I HA -0.160 4.029 4.170 0.031 0.000 0.243 96 I C 2.748 178.883 176.117 0.030 0.000 1.093 96 I CA 1.484 62.767 61.300 -0.028 0.000 1.380 96 I CB -0.838 37.146 38.000 -0.027 0.000 1.067 96 I HN 0.091 nan 8.210 nan 0.000 0.413 97 A N 0.619 123.486 122.820 0.078 0.000 1.892 97 A HA -0.218 4.121 4.320 0.031 0.000 0.218 97 A C 2.532 180.217 177.584 0.169 0.000 1.188 97 A CA 2.350 54.478 52.037 0.151 0.000 0.631 97 A CB -1.246 17.919 19.000 0.275 0.000 0.822 97 A HN 0.409 nan 8.150 nan 0.000 0.447 98 A N -0.335 122.647 122.820 0.269 0.000 1.902 98 A HA 0.162 4.501 4.320 0.031 0.000 0.217 98 A C 2.535 180.184 177.584 0.108 0.000 1.181 98 A CA 2.204 54.376 52.037 0.225 0.000 0.623 98 A CB -1.110 18.098 19.000 0.346 0.000 0.818 98 A HN 1.138 nan 8.150 nan 0.000 0.443 99 A N -0.639 122.228 122.820 0.078 0.000 1.873 99 A HA -0.273 4.065 4.320 0.031 0.000 0.218 99 A C 2.160 179.765 177.584 0.035 0.000 1.193 99 A CA 1.855 53.921 52.037 0.048 0.000 0.629 99 A CB -0.690 18.326 19.000 0.027 0.000 0.826 99 A HN 0.655 nan 8.150 nan 0.000 0.447 100 Q N -1.044 118.775 119.800 0.032 0.000 2.079 100 Q HA -0.072 4.286 4.340 0.031 0.000 0.200 100 Q C 2.365 178.373 176.000 0.012 0.000 0.974 100 Q CA 1.240 57.055 55.803 0.020 0.000 0.840 100 Q CB -0.355 28.395 28.738 0.019 0.000 0.898 100 Q HN 0.688 nan 8.270 nan 0.000 0.430 101 A N 0.186 123.015 122.820 0.015 0.000 2.125 101 A HA 0.066 4.405 4.320 0.031 0.000 0.219 101 A C 1.445 179.022 177.584 -0.012 0.000 1.156 101 A CA 1.250 53.282 52.037 -0.007 0.000 0.671 101 A CB -0.407 18.579 19.000 -0.023 0.000 0.794 101 A HN 0.514 nan 8.150 nan 0.000 0.459 102 G N -2.303 106.499 108.800 0.003 0.000 2.173 102 G HA2 0.236 4.215 3.960 0.031 0.000 0.174 102 G HA3 0.236 4.215 3.960 0.031 0.000 0.174 102 G C 0.224 175.120 174.900 -0.006 0.000 1.025 102 G CA 0.113 45.210 45.100 -0.005 0.000 0.706 102 G HN 1.462 nan 8.290 nan 0.000 0.499 103 A N -0.100 122.733 122.820 0.021 0.000 2.425 103 A HA 0.726 5.064 4.320 0.031 0.000 0.242 103 A C 1.536 179.132 177.584 0.020 0.000 1.077 103 A CA 1.022 53.077 52.037 0.030 0.000 0.781 103 A CB 0.484 19.543 19.000 0.100 0.000 1.020 103 A HN 1.049 nan 8.150 nan 0.000 0.494 104 S N 0.018 115.712 115.700 -0.009 0.000 2.501 104 S HA 0.434 4.922 4.470 0.031 0.000 0.220 104 S C 0.807 175.420 174.600 0.022 0.000 0.997 104 S CA 0.585 58.773 58.200 -0.020 0.000 0.919 104 S CB -0.014 63.128 63.200 -0.096 0.000 0.778 104 S HN 1.701 nan 8.310 nan 0.000 0.523 105 G N 0.468 109.304 108.800 0.060 0.000 2.321 105 G HA2 0.451 4.429 3.960 0.031 0.000 0.298 105 G HA3 0.451 4.429 3.960 0.031 0.000 0.298 105 G C -1.845 173.137 174.900 0.137 0.000 1.385 105 G CA -0.871 44.276 45.100 0.078 0.000 0.856 105 G HN 0.239 nan 8.290 nan 0.000 0.584 106 Y N -1.941 118.358 120.300 -0.001 0.000 2.634 106 Y HA 0.886 5.437 4.550 0.001 0.000 0.340 106 Y C -1.085 174.783 175.900 -0.053 0.000 1.058 106 Y CA -1.932 56.168 58.100 0.001 0.000 1.081 106 Y CB 2.050 40.518 38.460 0.012 0.000 1.295 106 Y HN 1.134 nan 8.280 nan 0.000 0.487 107 V N 2.295 122.105 119.914 -0.174 0.000 2.789 107 V HA 0.495 4.634 4.120 0.031 0.000 0.300 107 V C -1.499 174.593 176.094 -0.003 0.000 1.184 107 V CA -0.725 61.405 62.300 -0.283 0.000 0.930 107 V CB 1.849 33.387 31.823 -0.475 0.000 1.041 107 V HN 0.884 nan 8.190 nan 0.000 0.430 108 V N 7.320 127.280 119.914 0.077 0.000 2.649 108 V HA 0.421 4.560 4.120 0.031 0.000 0.292 108 V C 0.354 176.610 176.094 0.269 0.000 1.055 108 V CA -0.357 62.045 62.300 0.170 0.000 1.023 108 V CB 1.517 33.423 31.823 0.138 0.000 0.992 108 V HN 0.956 nan 8.190 nan 0.000 0.480 109 K N 5.889 126.453 120.400 0.273 0.000 2.118 109 K HA 0.704 5.043 4.320 0.031 0.000 0.254 109 K C -2.647 174.011 176.600 0.096 0.000 0.961 109 K CA -1.653 54.796 56.287 0.271 0.000 0.876 109 K CB 1.202 33.836 32.500 0.223 0.000 1.077 109 K HN 0.445 nan 8.250 nan 0.000 0.440 110 P HA 0.228 nan 4.420 nan 0.000 0.276 110 P C -1.134 176.143 177.300 -0.038 0.000 1.252 110 P CA -0.454 62.563 63.100 -0.138 0.000 0.802 110 P CB 0.334 31.938 31.700 -0.160 0.000 1.035 111 F N -2.111 117.836 119.950 -0.005 0.000 2.603 111 F HA 0.682 5.232 4.527 0.038 0.000 0.317 111 F C 0.058 175.848 175.800 -0.016 0.000 1.066 111 F CA -1.089 56.903 58.000 -0.014 0.000 0.941 111 F CB 0.768 39.755 39.000 -0.022 0.000 1.291 111 F HN 0.296 nan 8.300 nan 0.000 0.472 112 T N -1.592 113.073 114.554 0.185 0.000 2.934 112 T HA 0.584 4.953 4.350 0.031 0.000 0.283 112 T C 0.978 175.770 174.700 0.153 0.000 1.005 112 T CA -0.258 61.901 62.100 0.099 0.000 1.041 112 T CB 1.592 70.494 68.868 0.058 0.000 1.042 112 T HN 1.040 nan 8.240 nan 0.000 0.505 113 A N 1.118 123.996 122.820 0.095 0.000 2.084 113 A HA 0.120 4.459 4.320 0.031 0.000 0.221 113 A C 2.446 180.070 177.584 0.065 0.000 1.161 113 A CA 1.747 53.837 52.037 0.089 0.000 0.653 113 A CB -1.354 17.676 19.000 0.050 0.000 0.802 113 A HN 1.181 nan 8.150 nan 0.000 0.457 114 A N -1.172 121.679 122.820 0.052 0.000 1.898 114 A HA 0.009 4.348 4.320 0.031 0.000 0.214 114 A C 2.286 179.881 177.584 0.019 0.000 1.183 114 A CA 2.002 54.058 52.037 0.031 0.000 0.622 114 A CB -0.982 18.032 19.000 0.024 0.000 0.824 114 A HN 0.417 nan 8.150 nan 0.000 0.444 115 T N 0.258 114.833 114.554 0.034 0.000 2.777 115 T HA -0.104 4.265 4.350 0.031 0.000 0.266 115 T C 1.848 176.510 174.700 -0.062 0.000 1.040 115 T CA 1.416 63.515 62.100 -0.003 0.000 1.141 115 T CB -0.377 68.515 68.868 0.041 0.000 0.868 115 T HN 0.268 nan 8.240 nan 0.000 0.444 116 L N 1.562 122.765 121.223 -0.033 0.000 1.970 116 L HA -0.057 4.302 4.340 0.031 0.000 0.212 116 L C 2.490 179.294 176.870 -0.111 0.000 1.071 116 L CA 1.930 56.694 54.840 -0.127 0.000 0.751 116 L CB -0.733 41.321 42.059 -0.009 0.000 0.889 116 L HN 0.241 nan 8.230 nan 0.000 0.432 117 E N -0.733 119.450 120.200 -0.029 0.000 2.118 117 E HA -0.314 4.055 4.350 0.031 0.000 0.195 117 E C 2.090 178.669 176.600 -0.035 0.000 0.992 117 E CA 1.599 57.999 56.400 0.001 0.000 0.804 117 E CB -0.035 29.693 29.700 0.047 0.000 0.741 117 E HN 0.682 nan 8.360 nan 0.000 0.458 118 E N -0.026 120.145 120.200 -0.048 0.000 2.072 118 E HA -0.170 4.199 4.350 0.031 0.000 0.191 118 E C 2.045 178.582 176.600 -0.105 0.000 0.985 118 E CA 0.963 57.330 56.400 -0.055 0.000 0.801 118 E CB 0.216 29.888 29.700 -0.047 0.000 0.750 118 E HN 0.022 nan 8.360 nan 0.000 0.452 119 K N 0.410 120.716 120.400 -0.156 0.000 2.026 119 K HA -0.124 4.215 4.320 0.031 0.000 0.208 119 K C 2.279 178.726 176.600 -0.255 0.000 1.048 119 K CA 0.827 56.996 56.287 -0.197 0.000 0.929 119 K CB -0.451 31.903 32.500 -0.243 0.000 0.713 119 K HN 0.273 nan 8.250 nan 0.000 0.439 120 L N 1.451 122.461 121.223 -0.354 0.000 2.012 120 L HA -0.232 4.126 4.340 0.031 0.000 0.210 120 L C 1.987 178.343 176.870 -0.856 0.000 1.073 120 L CA 1.226 55.620 54.840 -0.743 0.000 0.748 120 L CB -0.593 41.053 42.059 -0.688 0.000 0.891 120 L HN 0.212 nan 8.230 nan 0.000 0.431 121 N N 0.234 118.758 118.700 -0.294 0.000 2.244 121 N HA -0.132 4.626 4.740 0.031 0.000 0.183 121 N C 1.734 177.245 175.510 0.002 0.000 1.016 121 N CA 1.026 54.074 53.050 -0.003 0.000 0.866 121 N CB -0.068 38.475 38.487 0.092 0.000 0.980 121 N HN 0.397 nan 8.380 nan 0.000 0.430 122 K N 0.626 120.988 120.400 -0.064 0.000 2.057 122 K HA 0.040 4.379 4.320 0.031 0.000 0.206 122 K C 2.059 178.656 176.600 -0.004 0.000 1.050 122 K CA 0.744 57.017 56.287 -0.023 0.000 0.935 122 K CB -0.011 32.461 32.500 -0.047 0.000 0.715 122 K HN 0.123 nan 8.250 nan 0.000 0.439 123 I N 0.342 120.877 120.570 -0.059 0.000 2.202 123 I HA -0.249 3.939 4.170 0.031 0.000 0.242 123 I C 1.940 178.146 176.117 0.149 0.000 1.091 123 I CA 1.107 62.414 61.300 0.012 0.000 1.368 123 I CB -0.243 37.766 38.000 0.016 0.000 1.058 123 I HN 0.010 nan 8.210 nan 0.000 0.410 124 F N 1.181 121.206 119.950 0.124 0.000 2.154 124 F HA -0.252 4.296 4.527 0.036 0.000 0.301 124 F C 2.567 178.411 175.800 0.074 0.000 1.087 124 F CA 1.620 59.686 58.000 0.109 0.000 1.274 124 F CB -1.110 37.954 39.000 0.106 0.000 1.009 124 F HN 0.189 nan 8.300 nan 0.000 0.485 125 E N 0.428 120.774 120.200 0.245 0.000 2.077 125 E HA -0.186 4.183 4.350 0.031 0.000 0.193 125 E C 2.110 178.774 176.600 0.107 0.000 0.989 125 E CA 1.359 57.846 56.400 0.146 0.000 0.800 125 E CB 0.001 29.761 29.700 0.101 0.000 0.746 125 E HN 0.290 nan 8.360 nan 0.000 0.452 126 K N -0.008 120.450 120.400 0.097 0.000 2.103 126 K HA -0.055 4.284 4.320 0.031 0.000 0.204 126 K C 2.107 178.750 176.600 0.073 0.000 1.052 126 K CA 0.980 57.308 56.287 0.069 0.000 0.945 126 K CB 0.020 32.551 32.500 0.052 0.000 0.722 126 K HN 0.280 nan 8.250 nan 0.000 0.443 127 L N -0.271 121.014 121.223 0.103 0.000 2.446 127 L HA 0.109 4.467 4.340 0.031 0.000 0.219 127 L C 0.899 177.817 176.870 0.080 0.000 1.116 127 L CA 0.399 55.292 54.840 0.088 0.000 0.844 127 L CB -0.286 41.839 42.059 0.110 0.000 0.970 127 L HN 0.360 nan 8.230 nan 0.000 0.457 128 G N 1.073 109.930 108.800 0.096 0.000 2.303 128 G HA2 -0.246 3.732 3.960 0.031 0.000 0.260 128 G HA3 -0.246 3.732 3.960 0.031 0.000 0.260 128 G C -0.131 174.800 174.900 0.052 0.000 1.106 128 G CA 0.021 45.163 45.100 0.070 0.000 0.900 128 G HN 0.187 nan 8.290 nan 0.000 0.495 129 M N 0.000 119.636 119.600 0.061 0.000 2.572 129 M HA 0.000 4.499 4.480 0.031 0.000 0.227 129 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 129 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411