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 2f3x_1_B DATA FIRST_RESID 44 DATA SEQUENCE ELSIPELRER IKNVAEKTLE DEVKSLSLDE VIGEIIDLEL DDQAISILEI DATA SEQUENCE KQEHVFSRNQ IARGHHLFAQ ANSLAVAVID DELALTASAD IRFTRQVKQG DATA SEQUENCE ERVVAKAKVT AVEKEKGRTV VEVNSYVGEE IVFSGRFDMY RSK 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.599 176.600 -0.001 0.000 1.382 44 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 44 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 45 L N 2.143 123.365 121.223 -0.001 0.000 2.431 45 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 45 L C -0.081 176.788 176.870 -0.002 0.000 0.978 45 L CA -0.289 54.550 54.840 -0.002 0.000 0.822 45 L CB 1.994 44.052 42.059 -0.002 0.000 1.310 45 L HN 0.346 nan 8.230 nan 0.000 0.409 46 S N 3.833 119.532 115.700 -0.002 0.000 2.603 46 S HA 0.351 4.821 4.470 -0.000 0.000 0.268 46 S C 1.347 175.946 174.600 -0.002 0.000 1.317 46 S CA -0.714 57.485 58.200 -0.002 0.000 1.012 46 S CB 1.226 64.425 63.200 -0.002 0.000 0.926 46 S HN 0.591 nan 8.310 nan 0.000 0.539 47 I N 1.511 122.080 120.570 -0.002 0.000 2.614 47 I HA -0.044 4.126 4.170 -0.000 0.000 0.258 47 I C -0.551 175.564 176.117 -0.003 0.000 1.189 47 I CA 0.299 61.598 61.300 -0.002 0.000 1.462 47 I CB -1.428 36.571 38.000 -0.002 0.000 1.092 47 I HN 0.578 nan 8.210 nan 0.000 0.442 48 P HA -0.158 nan 4.420 nan 0.000 0.214 48 P C 1.256 178.554 177.300 -0.003 0.000 1.162 48 P CA 1.580 64.678 63.100 -0.003 0.000 0.879 48 P CB -0.023 31.675 31.700 -0.003 0.000 0.786 49 E N -0.487 119.711 120.200 -0.003 0.000 2.158 49 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 49 E C 2.330 178.928 176.600 -0.003 0.000 0.982 49 E CA 0.326 56.725 56.400 -0.003 0.000 0.823 49 E CB -0.497 29.202 29.700 -0.002 0.000 0.766 49 E HN 0.164 nan 8.360 nan 0.000 0.468 50 L N 0.646 121.867 121.223 -0.003 0.000 2.012 50 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 50 L C 2.705 179.572 176.870 -0.004 0.000 1.073 50 L CA 1.315 56.154 54.840 -0.003 0.000 0.748 50 L CB -0.186 41.871 42.059 -0.003 0.000 0.891 50 L HN 0.038 nan 8.230 nan 0.000 0.431 51 R N -0.520 119.978 120.500 -0.004 0.000 2.115 51 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 51 R C 2.232 178.529 176.300 -0.005 0.000 1.111 51 R CA 0.969 57.066 56.100 -0.004 0.000 0.976 51 R CB -0.030 30.267 30.300 -0.004 0.000 0.870 51 R HN 0.311 nan 8.270 nan 0.000 0.445 52 E N 0.442 120.639 120.200 -0.004 0.000 2.208 52 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 52 E C 1.600 178.197 176.600 -0.004 0.000 0.988 52 E CA 0.740 57.137 56.400 -0.004 0.000 0.828 52 E CB 0.206 29.904 29.700 -0.004 0.000 0.763 52 E HN 0.304 nan 8.360 nan 0.000 0.478 53 R N 0.029 120.526 120.500 -0.004 0.000 2.115 53 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 53 R C 2.464 178.761 176.300 -0.005 0.000 1.100 53 R CA 0.710 56.807 56.100 -0.004 0.000 0.980 53 R CB -0.131 30.166 30.300 -0.004 0.000 0.875 53 R HN 0.258 nan 8.270 nan 0.000 0.445 54 I N 1.047 121.614 120.570 -0.005 0.000 2.113 54 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 54 I C 2.517 178.631 176.117 -0.006 0.000 1.070 54 I CA 1.245 62.542 61.300 -0.006 0.000 1.332 54 I CB -0.385 37.612 38.000 -0.006 0.000 1.044 54 I HN 0.078 nan 8.210 nan 0.000 0.402 55 K N 0.821 121.217 120.400 -0.006 0.000 2.127 55 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 55 K C 1.835 178.431 176.600 -0.006 0.000 1.050 55 K CA 1.859 58.143 56.287 -0.006 0.000 0.929 55 K CB -0.310 32.187 32.500 -0.006 0.000 0.715 55 K HN 0.429 nan 8.250 nan 0.000 0.457 56 N N 0.108 118.804 118.700 -0.005 0.000 2.173 56 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 56 N C 1.954 177.461 175.510 -0.006 0.000 1.025 56 N CA 0.770 53.817 53.050 -0.005 0.000 0.852 56 N CB -0.380 38.104 38.487 -0.005 0.000 0.998 56 N HN -0.056 nan 8.380 nan 0.000 0.427 57 V N 2.197 122.108 119.914 -0.006 0.000 2.332 57 V HA -0.229 3.890 4.120 -0.000 0.000 0.248 57 V C 2.451 178.541 176.094 -0.007 0.000 1.055 57 V CA 1.905 64.201 62.300 -0.006 0.000 1.038 57 V CB -0.856 30.964 31.823 -0.006 0.000 0.651 57 V HN 0.299 nan 8.190 nan 0.000 0.450 58 A N -0.928 121.888 122.820 -0.007 0.000 1.972 58 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 58 A C 2.153 179.732 177.584 -0.008 0.000 1.169 58 A CA 1.827 53.860 52.037 -0.008 0.000 0.635 58 A CB -0.419 18.576 19.000 -0.008 0.000 0.810 58 A HN 0.637 nan 8.150 nan 0.000 0.446 59 E N -0.430 119.766 120.200 -0.007 0.000 2.208 59 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 59 E C 1.916 178.512 176.600 -0.007 0.000 0.988 59 E CA 0.945 57.341 56.400 -0.007 0.000 0.828 59 E CB -0.020 29.677 29.700 -0.006 0.000 0.763 59 E HN 0.584 nan 8.360 nan 0.000 0.478 60 K N -0.100 120.296 120.400 -0.007 0.000 2.116 60 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 60 K C 2.178 178.774 176.600 -0.007 0.000 1.052 60 K CA 1.543 57.826 56.287 -0.007 0.000 0.952 60 K CB 0.070 32.566 32.500 -0.006 0.000 0.729 60 K HN 0.141 nan 8.250 nan 0.000 0.446 61 T N -0.843 113.706 114.554 -0.008 0.000 3.100 61 T HA 0.147 4.497 4.350 -0.000 0.000 0.253 61 T C 0.947 175.641 174.700 -0.009 0.000 1.118 61 T CA -0.130 61.965 62.100 -0.008 0.000 1.058 61 T CB -0.370 68.493 68.868 -0.009 0.000 0.953 61 T HN 0.188 nan 8.240 nan 0.000 0.515 62 L N 0.209 121.427 121.223 -0.009 0.000 3.858 62 L HA -0.188 4.151 4.340 -0.000 0.000 0.425 62 L C -0.381 176.482 176.870 -0.011 0.000 1.177 62 L CA 0.784 55.618 54.840 -0.010 0.000 0.943 62 L CB -1.817 40.236 42.059 -0.010 0.000 1.861 62 L HN 0.518 nan 8.230 nan 0.000 0.985 63 E N 0.052 120.245 120.200 -0.011 0.000 2.373 63 E HA 0.248 4.598 4.350 -0.000 0.000 0.251 63 E C -0.536 176.057 176.600 -0.013 0.000 0.923 63 E CA -0.796 55.596 56.400 -0.013 0.000 0.798 63 E CB 1.229 30.921 29.700 -0.013 0.000 1.303 63 E HN 0.071 nan 8.360 nan 0.000 0.412 64 D N 1.889 122.280 120.400 -0.014 0.000 2.364 64 D HA -0.062 4.578 4.640 -0.000 0.000 0.236 64 D C 0.213 176.505 176.300 -0.013 0.000 1.221 64 D CA 0.465 54.457 54.000 -0.013 0.000 0.891 64 D CB 0.692 41.483 40.800 -0.014 0.000 1.190 64 D HN 0.418 nan 8.370 nan 0.000 0.449 65 E N 0.141 120.334 120.200 -0.012 0.000 2.376 65 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 65 E C -0.773 175.819 176.600 -0.013 0.000 1.009 65 E CA -0.541 55.852 56.400 -0.012 0.000 0.902 65 E CB 0.602 30.296 29.700 -0.010 0.000 0.972 65 E HN 0.060 nan 8.360 nan 0.000 0.439 66 V N 5.057 124.963 119.914 -0.014 0.000 2.546 66 V HA 0.123 4.243 4.120 -0.000 0.000 0.284 66 V C 0.870 176.957 176.094 -0.013 0.000 1.050 66 V CA -0.207 62.084 62.300 -0.016 0.000 0.981 66 V CB 1.366 33.179 31.823 -0.017 0.000 0.990 66 V HN 0.784 nan 8.190 nan 0.000 0.474 67 K N 1.779 122.171 120.400 -0.013 0.000 2.350 67 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 67 K C 2.001 178.596 176.600 -0.007 0.000 1.084 67 K CA 1.008 57.289 56.287 -0.010 0.000 0.967 67 K CB 0.340 32.833 32.500 -0.012 0.000 0.950 67 K HN 0.775 nan 8.250 nan 0.000 0.512 68 S N 1.339 117.033 115.700 -0.009 0.000 2.439 68 S HA 0.078 4.547 4.470 -0.000 0.000 0.224 68 S C 1.030 175.632 174.600 0.002 0.000 1.029 68 S CA -0.218 57.980 58.200 -0.003 0.000 0.946 68 S CB -0.455 62.741 63.200 -0.006 0.000 0.797 68 S HN 0.306 nan 8.310 nan 0.000 0.504 69 L N -0.611 120.610 121.223 -0.004 0.000 2.403 69 L HA 0.802 5.142 4.340 -0.000 0.000 0.253 69 L C -0.329 176.539 176.870 -0.003 0.000 1.045 69 L CA -1.081 53.759 54.840 -0.001 0.000 0.845 69 L CB 1.530 43.588 42.059 -0.002 0.000 1.447 69 L HN 0.104 nan 8.230 nan 0.000 0.411 70 S N 0.424 116.124 115.700 -0.000 0.000 2.614 70 S HA 0.333 4.803 4.470 -0.000 0.000 0.265 70 S C 0.845 175.442 174.600 -0.004 0.000 1.303 70 S CA -0.545 57.654 58.200 -0.001 0.000 1.000 70 S CB 1.089 64.290 63.200 0.002 0.000 0.935 70 S HN 0.763 nan 8.310 nan 0.000 0.551 71 L N 0.975 122.194 121.223 -0.006 0.000 2.072 71 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 71 L C 2.017 178.883 176.870 -0.007 0.000 1.079 71 L CA 1.193 56.028 54.840 -0.009 0.000 0.752 71 L CB -0.725 41.329 42.059 -0.009 0.000 0.906 71 L HN 0.712 nan 8.230 nan 0.000 0.436 72 D N 0.429 120.827 120.400 -0.003 0.000 2.565 72 D HA -0.319 4.321 4.640 -0.000 0.000 0.189 72 D C 1.825 178.127 176.300 0.003 0.000 1.052 72 D CA 1.946 55.947 54.000 0.001 0.000 0.889 72 D CB -0.214 40.588 40.800 0.004 0.000 0.911 72 D HN 0.451 nan 8.370 nan 0.000 0.464 73 E N -0.215 119.986 120.200 0.002 0.000 2.427 73 E HA 0.014 4.363 4.350 -0.000 0.000 0.196 73 E C 0.724 177.323 176.600 -0.001 0.000 1.028 73 E CA -0.120 56.283 56.400 0.006 0.000 0.864 73 E CB 0.467 30.171 29.700 0.007 0.000 0.813 73 E HN 0.244 nan 8.360 nan 0.000 0.514 74 V N 0.549 120.456 119.914 -0.012 0.000 2.607 74 V HA 0.233 4.353 4.120 -0.000 0.000 0.289 74 V C -0.094 175.988 176.094 -0.018 0.000 1.053 74 V CA -0.723 61.561 62.300 -0.027 0.000 0.996 74 V CB 0.867 32.664 31.823 -0.043 0.000 0.995 74 V HN -0.111 nan 8.190 nan 0.000 0.476 75 I N 6.456 127.011 120.570 -0.024 0.000 2.379 75 I HA 0.747 4.917 4.170 -0.000 0.000 0.290 75 I C 0.880 176.973 176.117 -0.040 0.000 1.063 75 I CA 1.761 63.055 61.300 -0.010 0.000 1.351 75 I CB 0.441 38.446 38.000 0.010 0.000 1.410 75 I HN 1.358 nan 8.210 nan 0.000 0.505 76 G N 4.831 113.611 108.800 -0.033 0.000 2.619 76 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 76 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 76 G C -0.728 174.150 174.900 -0.037 0.000 1.256 76 G CA -0.911 44.160 45.100 -0.049 0.000 0.826 76 G HN 0.621 nan 8.290 nan 0.000 0.619 77 E N 0.171 120.350 120.200 -0.035 0.000 2.146 77 E HA 0.378 4.728 4.350 -0.000 0.000 0.282 77 E C 0.697 177.281 176.600 -0.027 0.000 0.989 77 E CA -0.829 55.555 56.400 -0.027 0.000 0.799 77 E CB 0.518 30.205 29.700 -0.021 0.000 1.088 77 E HN 0.373 nan 8.360 nan 0.000 0.397 78 I N 5.802 126.357 120.570 -0.026 0.000 2.618 78 I HA -0.107 4.063 4.170 -0.000 0.000 0.284 78 I C 1.170 177.275 176.117 -0.020 0.000 1.146 78 I CA 0.295 61.579 61.300 -0.026 0.000 1.425 78 I CB 0.540 38.525 38.000 -0.025 0.000 1.383 78 I HN 0.687 nan 8.210 nan 0.000 0.562 79 I N 3.754 124.312 120.570 -0.018 0.000 3.300 79 I HA 0.115 4.285 4.170 -0.000 0.000 0.279 79 I C 0.582 176.691 176.117 -0.014 0.000 1.172 79 I CA 0.769 62.060 61.300 -0.014 0.000 1.431 79 I CB -0.107 37.886 38.000 -0.011 0.000 1.240 79 I HN 0.594 nan 8.210 nan 0.000 0.453 80 D N 0.298 120.689 120.400 -0.015 0.000 2.857 80 D HA 0.505 5.145 4.640 -0.000 0.000 0.227 80 D C -1.405 174.885 176.300 -0.018 0.000 1.192 80 D CA -0.334 53.657 54.000 -0.014 0.000 0.857 80 D CB 2.276 43.070 40.800 -0.011 0.000 1.645 80 D HN -0.130 nan 8.370 nan 0.000 0.482 81 L N 2.483 123.695 121.223 -0.018 0.000 2.666 81 L HA 0.412 4.752 4.340 -0.000 0.000 0.258 81 L C -1.757 175.101 176.870 -0.019 0.000 0.991 81 L CA -0.128 54.699 54.840 -0.022 0.000 0.916 81 L CB 1.555 43.599 42.059 -0.025 0.000 1.199 81 L HN 0.479 nan 8.230 nan 0.000 0.439 82 E N 5.010 125.199 120.200 -0.018 0.000 2.102 82 E HA 0.378 4.728 4.350 -0.000 0.000 0.263 82 E C -0.587 176.003 176.600 -0.018 0.000 0.894 82 E CA -1.050 55.341 56.400 -0.015 0.000 0.746 82 E CB 1.658 31.350 29.700 -0.012 0.000 1.129 82 E HN 0.332 nan 8.360 nan 0.000 0.416 83 L N 2.498 123.710 121.223 -0.018 0.000 2.473 83 L HA -0.099 4.241 4.340 -0.000 0.000 0.280 83 L C 0.883 177.742 176.870 -0.019 0.000 1.266 83 L CA 0.679 55.507 54.840 -0.020 0.000 0.824 83 L CB -0.062 41.986 42.059 -0.019 0.000 1.091 83 L HN 0.564 nan 8.230 nan 0.000 0.534 84 D N 0.109 120.496 120.400 -0.021 0.000 2.859 84 D HA -0.258 4.382 4.640 -0.000 0.000 0.225 84 D C 0.641 176.932 176.300 -0.014 0.000 1.168 84 D CA 1.425 55.414 54.000 -0.019 0.000 0.665 84 D CB -0.316 40.473 40.800 -0.017 0.000 1.059 84 D HN 0.718 nan 8.370 nan 0.000 0.418 85 D N -1.130 119.261 120.400 -0.015 0.000 2.957 85 D HA 0.065 4.705 4.640 -0.000 0.000 0.175 85 D C -0.159 176.135 176.300 -0.009 0.000 1.502 85 D CA 0.715 54.709 54.000 -0.010 0.000 1.524 85 D CB 0.539 41.334 40.800 -0.009 0.000 1.300 85 D HN 0.299 nan 8.370 nan 0.000 0.241 86 Q N -0.211 119.582 119.800 -0.012 0.000 2.482 86 Q HA 0.830 5.170 4.340 -0.000 0.000 0.286 86 Q C -1.575 174.414 176.000 -0.018 0.000 1.007 86 Q CA -1.223 54.573 55.803 -0.011 0.000 0.801 86 Q CB 2.550 31.287 28.738 -0.002 0.000 1.455 86 Q HN 0.230 nan 8.270 nan 0.000 0.398 87 A N 1.052 123.860 122.820 -0.021 0.000 2.606 87 A HA 0.854 5.174 4.320 -0.000 0.000 0.293 87 A C -1.557 176.016 177.584 -0.018 0.000 1.082 87 A CA -0.748 51.274 52.037 -0.026 0.000 0.685 87 A CB 1.413 20.387 19.000 -0.043 0.000 1.284 87 A HN 0.659 nan 8.150 nan 0.000 0.408 88 I N 1.358 121.919 120.570 -0.016 0.000 2.582 88 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 88 I C 0.186 176.292 176.117 -0.018 0.000 1.066 88 I CA -0.556 60.741 61.300 -0.006 0.000 1.053 88 I CB 2.434 40.437 38.000 0.005 0.000 1.241 88 I HN 0.792 nan 8.210 nan 0.000 0.421 89 S N 6.361 122.048 115.700 -0.021 0.000 2.632 89 S HA 0.807 5.277 4.470 -0.000 0.000 0.289 89 S C -0.964 173.622 174.600 -0.023 0.000 1.115 89 S CA -0.723 57.458 58.200 -0.032 0.000 0.889 89 S CB 2.313 65.480 63.200 -0.054 0.000 1.116 89 S HN 0.498 nan 8.310 nan 0.000 0.486 90 I N 1.799 122.352 120.570 -0.029 0.000 2.512 90 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 90 I C -1.177 174.911 176.117 -0.049 0.000 1.069 90 I CA -0.593 60.690 61.300 -0.028 0.000 1.056 90 I CB 1.827 39.816 38.000 -0.017 0.000 1.229 90 I HN 0.552 nan 8.210 nan 0.000 0.429 91 L N 5.940 127.120 121.223 -0.071 0.000 2.307 91 L HA 0.451 4.790 4.340 -0.000 0.000 0.284 91 L C 0.008 176.800 176.870 -0.130 0.000 1.023 91 L CA -0.368 54.401 54.840 -0.118 0.000 0.810 91 L CB 1.832 43.792 42.059 -0.165 0.000 1.231 91 L HN 0.660 nan 8.230 nan 0.000 0.423 92 E N 4.967 125.085 120.200 -0.136 0.000 2.167 92 E HA 0.197 4.546 4.350 -0.000 0.000 0.284 92 E C -0.694 175.775 176.600 -0.219 0.000 1.016 92 E CA -0.881 55.448 56.400 -0.118 0.000 0.817 92 E CB 1.080 30.746 29.700 -0.058 0.000 1.080 92 E HN 0.390 nan 8.360 nan 0.000 0.397 93 I N 5.329 125.788 120.570 -0.186 0.000 2.329 93 I HA 0.098 4.267 4.170 -0.000 0.000 0.295 93 I C 0.620 176.725 176.117 -0.020 0.000 1.109 93 I CA 0.258 61.435 61.300 -0.206 0.000 1.297 93 I CB -0.095 37.839 38.000 -0.111 0.000 1.433 93 I HN 0.374 nan 8.210 nan 0.000 0.509 94 K N 4.014 124.508 120.400 0.157 0.000 2.240 94 K HA 0.247 4.567 4.320 -0.000 0.000 0.237 94 K C 0.987 177.662 176.600 0.124 0.000 1.027 94 K CA -0.674 55.707 56.287 0.157 0.000 0.937 94 K CB 1.060 33.658 32.500 0.162 0.000 1.171 94 K HN 0.367 nan 8.250 nan 0.000 0.479 95 Q N 0.935 120.762 119.800 0.046 0.000 2.181 95 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 95 Q C 0.844 176.833 176.000 -0.019 0.000 0.980 95 Q CA 1.991 57.806 55.803 0.019 0.000 0.862 95 Q CB 0.170 28.911 28.738 0.006 0.000 0.905 95 Q HN 0.506 nan 8.270 nan 0.000 0.429 96 E N -1.931 118.211 120.200 -0.098 0.000 2.502 96 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 96 E C 0.432 176.823 176.600 -0.349 0.000 1.062 96 E CA 0.784 57.060 56.400 -0.206 0.000 0.867 96 E CB 0.023 29.572 29.700 -0.253 0.000 0.888 96 E HN 0.504 nan 8.360 nan 0.000 0.510 97 H N -0.879 118.086 119.070 -0.175 0.000 2.586 97 H HA 0.364 4.920 4.556 -0.000 0.000 0.273 97 H C -0.395 174.877 175.328 -0.093 0.000 0.997 97 H CA -0.208 55.669 56.048 -0.285 0.000 1.177 97 H CB 0.964 30.520 29.762 -0.344 0.000 1.471 97 H HN 0.006 nan 8.280 nan 0.000 0.538 98 V N 0.516 120.450 119.914 0.033 0.000 2.864 98 V HA 0.241 4.361 4.120 -0.000 0.000 0.314 98 V C -0.710 175.396 176.094 0.021 0.000 1.073 98 V CA -0.984 61.333 62.300 0.027 0.000 0.956 98 V CB 1.618 33.484 31.823 0.071 0.000 1.023 98 V HN 0.094 nan 8.190 nan 0.000 0.435 99 F N 2.525 122.504 119.950 0.047 0.000 2.459 99 F HA 0.144 4.671 4.527 -0.000 0.000 0.346 99 F C 1.844 177.660 175.800 0.027 0.000 1.128 99 F CA 0.777 58.799 58.000 0.036 0.000 1.268 99 F CB 1.427 40.440 39.000 0.023 0.000 1.161 99 F HN 0.694 nan 8.300 nan 0.000 0.583 100 S N 2.377 118.223 115.700 0.244 0.000 2.383 100 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 100 S C 1.903 176.561 174.600 0.097 0.000 1.026 100 S CA 0.731 59.010 58.200 0.131 0.000 0.981 100 S CB -0.339 62.916 63.200 0.093 0.000 0.818 100 S HN 0.657 nan 8.310 nan 0.000 0.472 101 R N 2.841 123.388 120.500 0.078 0.000 2.127 101 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 101 R C 1.243 177.554 176.300 0.018 0.000 1.134 101 R CA 1.640 57.750 56.100 0.016 0.000 0.975 101 R CB -0.695 29.579 30.300 -0.044 0.000 0.865 101 R HN 0.912 nan 8.270 nan 0.000 0.447 102 N N -1.382 117.347 118.700 0.048 0.000 2.039 102 N HA -0.017 4.723 4.740 -0.000 0.000 0.228 102 N C -0.709 174.850 175.510 0.081 0.000 1.369 102 N CA -0.249 52.827 53.050 0.042 0.000 0.806 102 N CB 0.644 39.129 38.487 -0.004 0.000 1.190 102 N HN -0.215 nan 8.380 nan 0.000 0.506 103 Q N 1.073 120.943 119.800 0.117 0.000 2.434 103 Q HA -0.125 4.215 4.340 -0.000 0.000 0.299 103 Q C -0.847 175.228 176.000 0.126 0.000 1.286 103 Q CA 0.863 56.734 55.803 0.114 0.000 0.872 103 Q CB -1.597 27.184 28.738 0.072 0.000 1.193 103 Q HN 0.654 nan 8.270 nan 0.000 0.466 104 I N 0.265 120.957 120.570 0.203 0.000 2.396 104 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 104 I C 0.823 177.062 176.117 0.202 0.000 0.999 104 I CA -0.684 60.743 61.300 0.212 0.000 1.310 104 I CB 1.230 39.384 38.000 0.258 0.000 1.404 104 I HN 0.307 nan 8.210 nan 0.000 0.496 105 A N 7.251 130.127 122.820 0.093 0.000 2.462 105 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 105 A C 0.172 177.698 177.584 -0.096 0.000 1.076 105 A CA -0.422 51.622 52.037 0.012 0.000 0.773 105 A CB 0.230 19.238 19.000 0.014 0.000 1.010 105 A HN 0.608 nan 8.150 nan 0.000 0.493 106 R N 1.525 121.890 120.500 -0.225 0.000 2.539 106 R HA 0.197 4.537 4.340 -0.000 0.000 0.275 106 R C 1.549 177.637 176.300 -0.355 0.000 1.077 106 R CA 0.387 56.219 56.100 -0.447 0.000 1.097 106 R CB 0.202 30.115 30.300 -0.644 0.000 1.018 106 R HN 0.874 nan 8.270 nan 0.000 0.483 107 G N 2.076 110.678 108.800 -0.329 0.000 2.408 107 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 107 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 107 G C 1.155 176.033 174.900 -0.037 0.000 1.150 107 G CA 0.633 45.524 45.100 -0.349 0.000 0.776 107 G HN 0.802 nan 8.290 nan 0.000 0.542 108 H N -0.591 118.398 119.070 -0.134 0.000 2.521 108 H HA -0.001 4.554 4.556 -0.000 0.000 0.286 108 H C 1.756 177.043 175.328 -0.068 0.000 1.034 108 H CA 1.290 57.301 56.048 -0.062 0.000 1.278 108 H CB -0.492 29.168 29.762 -0.170 0.000 1.386 108 H HN 0.415 nan 8.280 nan 0.000 0.567 109 H N 0.965 119.863 119.070 -0.287 0.000 2.384 109 H HA 0.086 4.642 4.556 -0.000 0.000 0.300 109 H C 2.730 178.009 175.328 -0.083 0.000 1.057 109 H CA 0.605 56.579 56.048 -0.125 0.000 1.370 109 H CB 0.245 29.936 29.762 -0.118 0.000 1.417 109 H HN 0.276 nan 8.280 nan 0.000 0.527 110 L N 0.055 121.289 121.223 0.019 0.000 2.013 110 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 110 L C 2.549 179.255 176.870 -0.274 0.000 1.073 110 L CA 1.611 56.391 54.840 -0.100 0.000 0.753 110 L CB -0.682 41.408 42.059 0.051 0.000 0.890 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 F N 0.880 120.747 119.950 -0.139 0.000 2.084 111 F HA -0.179 4.348 4.527 -0.000 0.000 0.296 111 F C 2.529 178.324 175.800 -0.008 0.000 1.111 111 F CA 1.243 59.210 58.000 -0.055 0.000 1.224 111 F CB -0.349 38.784 39.000 0.220 0.000 0.991 111 F HN -0.012 nan 8.300 nan 0.000 0.471 112 A N 0.227 123.092 122.820 0.075 0.000 1.903 112 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 112 A C 2.298 179.791 177.584 -0.153 0.000 1.191 112 A CA 2.163 54.191 52.037 -0.015 0.000 0.638 112 A CB -1.286 17.800 19.000 0.144 0.000 0.823 112 A HN 0.650 nan 8.150 nan 0.000 0.451 113 Q N -0.866 118.844 119.800 -0.150 0.000 2.030 113 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 113 Q C 2.287 178.123 176.000 -0.274 0.000 0.986 113 Q CA 1.943 57.636 55.803 -0.184 0.000 0.843 113 Q CB -0.320 28.311 28.738 -0.178 0.000 0.904 113 Q HN 0.648 nan 8.270 nan 0.000 0.420 114 A N 0.769 123.355 122.820 -0.389 0.000 1.929 114 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 114 A C 1.810 179.004 177.584 -0.650 0.000 1.176 114 A CA 1.345 53.130 52.037 -0.420 0.000 0.628 114 A CB -0.701 18.148 19.000 -0.253 0.000 0.816 114 A HN 0.561 nan 8.150 nan 0.000 0.444 115 N N 0.221 118.521 118.700 -0.666 0.000 2.135 115 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 115 N C 1.888 177.145 175.510 -0.421 0.000 1.027 115 N CA 1.694 54.336 53.050 -0.679 0.000 0.849 115 N CB -0.026 37.995 38.487 -0.777 0.000 1.002 115 N HN 0.504 nan 8.380 nan 0.000 0.425 116 S N 0.510 116.032 115.700 -0.296 0.000 2.447 116 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 116 S C 1.926 176.416 174.600 -0.183 0.000 1.006 116 S CA 0.331 58.426 58.200 -0.175 0.000 0.957 116 S CB -0.194 62.944 63.200 -0.105 0.000 0.773 116 S HN 0.220 nan 8.310 nan 0.000 0.507 117 L N 1.902 122.977 121.223 -0.246 0.000 2.095 117 L HA 0.360 4.700 4.340 -0.000 0.000 0.204 117 L C 2.654 179.390 176.870 -0.224 0.000 1.080 117 L CA 1.450 56.166 54.840 -0.206 0.000 0.759 117 L CB -1.159 40.777 42.059 -0.204 0.000 0.914 117 L HN 0.320 nan 8.230 nan 0.000 0.439 118 A N -1.472 121.131 122.820 -0.361 0.000 2.070 118 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 118 A C 2.256 179.729 177.584 -0.186 0.000 1.159 118 A CA 1.754 53.589 52.037 -0.335 0.000 0.656 118 A CB -0.803 17.817 19.000 -0.633 0.000 0.800 118 A HN 0.292 nan 8.150 nan 0.000 0.453 119 V N -0.644 119.171 119.914 -0.165 0.000 2.302 119 V HA -0.131 3.989 4.120 -0.000 0.000 0.243 119 V C 3.005 179.058 176.094 -0.067 0.000 1.036 119 V CA 1.728 63.980 62.300 -0.081 0.000 1.020 119 V CB -0.871 30.919 31.823 -0.055 0.000 0.657 119 V HN 0.575 nan 8.190 nan 0.000 0.453 120 A N 0.361 123.134 122.820 -0.079 0.000 2.019 120 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 120 A C 2.255 179.808 177.584 -0.052 0.000 1.164 120 A CA 1.904 53.906 52.037 -0.058 0.000 0.644 120 A CB -0.610 18.355 19.000 -0.059 0.000 0.805 120 A HN 0.515 nan 8.150 nan 0.000 0.449 121 V N -1.509 118.367 119.914 -0.064 0.000 2.515 121 V HA -0.052 4.068 4.120 -0.000 0.000 0.250 121 V C 1.199 177.269 176.094 -0.039 0.000 1.058 121 V CA 0.379 62.649 62.300 -0.050 0.000 1.064 121 V CB -1.215 30.576 31.823 -0.053 0.000 0.675 121 V HN 0.326 nan 8.190 nan 0.000 0.461 122 I N 2.603 123.149 120.570 -0.041 0.000 2.662 122 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 122 I C 0.505 176.603 176.117 -0.031 0.000 1.161 122 I CA 0.318 61.597 61.300 -0.034 0.000 1.415 122 I CB -0.059 37.922 38.000 -0.032 0.000 1.385 122 I HN 0.164 nan 8.210 nan 0.000 0.552 123 D N 6.483 126.865 120.400 -0.030 0.000 2.470 123 D HA 0.226 4.866 4.640 -0.000 0.000 0.226 123 D C -0.900 175.381 176.300 -0.031 0.000 1.196 123 D CA 0.216 54.199 54.000 -0.027 0.000 0.979 123 D CB -0.155 40.630 40.800 -0.024 0.000 1.059 123 D HN 0.544 nan 8.370 nan 0.000 0.515 124 D N 0.342 120.724 120.400 -0.029 0.000 2.842 124 D HA -0.048 4.592 4.640 -0.000 0.000 0.248 124 D C 0.509 176.796 176.300 -0.021 0.000 1.140 124 D CA -0.421 53.559 54.000 -0.033 0.000 0.728 124 D CB 0.771 41.538 40.800 -0.054 0.000 1.595 124 D HN 0.211 nan 8.370 nan 0.000 0.450 125 E N 1.990 122.182 120.200 -0.015 0.000 2.481 125 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 125 E C -0.126 176.479 176.600 0.008 0.000 1.047 125 E CA 0.264 56.663 56.400 -0.003 0.000 0.867 125 E CB 0.730 30.431 29.700 0.001 0.000 0.858 125 E HN 0.275 nan 8.360 nan 0.000 0.513 126 L N 1.215 122.441 121.223 0.005 0.000 2.457 126 L HA 0.562 4.901 4.340 -0.000 0.000 0.266 126 L C -1.459 175.426 176.870 0.025 0.000 0.979 126 L CA -0.297 54.564 54.840 0.035 0.000 0.857 126 L CB 1.831 43.932 42.059 0.070 0.000 1.213 126 L HN 0.097 nan 8.230 nan 0.000 0.418 127 A N 5.924 128.772 122.820 0.047 0.000 2.355 127 A HA 0.915 5.235 4.320 -0.000 0.000 0.317 127 A C -1.466 176.193 177.584 0.126 0.000 1.094 127 A CA -0.483 51.590 52.037 0.060 0.000 0.764 127 A CB 1.208 20.218 19.000 0.016 0.000 1.230 127 A HN 0.635 nan 8.150 nan 0.000 0.448 128 L N 1.231 122.578 121.223 0.208 0.000 2.422 128 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 128 L C -0.253 176.730 176.870 0.189 0.000 0.984 128 L CA -0.751 54.200 54.840 0.185 0.000 0.819 128 L CB 2.652 44.817 42.059 0.176 0.000 1.330 128 L HN 0.676 nan 8.230 nan 0.000 0.410 129 T N 1.285 115.939 114.554 0.166 0.000 2.814 129 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 129 T C 0.808 175.608 174.700 0.166 0.000 0.956 129 T CA 0.127 62.347 62.100 0.201 0.000 1.123 129 T CB 1.709 70.734 68.868 0.262 0.000 0.902 129 T HN 0.761 nan 8.240 nan 0.000 0.528 130 A N 3.759 126.673 122.820 0.158 0.000 1.887 130 A HA 0.377 4.697 4.320 -0.000 0.000 0.210 130 A C 1.272 178.907 177.584 0.084 0.000 1.221 130 A CA 0.439 52.539 52.037 0.105 0.000 0.635 130 A CB -0.016 19.049 19.000 0.108 0.000 0.881 130 A HN 0.805 nan 8.150 nan 0.000 0.456 131 S N -2.827 112.928 115.700 0.091 0.000 2.685 131 S HA 0.826 5.295 4.470 -0.000 0.000 0.282 131 S C -0.661 173.953 174.600 0.022 0.000 1.159 131 S CA -0.092 58.138 58.200 0.050 0.000 0.833 131 S CB 1.504 64.714 63.200 0.017 0.000 1.151 131 S HN 1.708 nan 8.310 nan 0.000 0.485 132 A N 0.417 123.197 122.820 -0.067 0.000 2.604 132 A HA 0.752 5.071 4.320 -0.000 0.000 0.295 132 A C -2.170 175.274 177.584 -0.233 0.000 1.067 132 A CA -0.478 51.398 52.037 -0.269 0.000 0.683 132 A CB 1.785 20.515 19.000 -0.450 0.000 1.281 132 A HN 0.950 nan 8.150 nan 0.000 0.407 133 D N 1.056 121.275 120.400 -0.301 0.000 2.620 133 D HA 0.598 5.238 4.640 -0.000 0.000 0.252 133 D C -0.730 175.388 176.300 -0.304 0.000 1.207 133 D CA -0.124 53.741 54.000 -0.225 0.000 0.884 133 D CB 0.940 41.651 40.800 -0.148 0.000 1.262 133 D HN 0.963 nan 8.370 nan 0.000 0.552 134 I N -0.564 119.816 120.570 -0.316 0.000 2.769 134 I HA 0.737 4.906 4.170 -0.000 0.000 0.298 134 I C -1.330 174.462 176.117 -0.542 0.000 1.128 134 I CA -1.067 59.928 61.300 -0.509 0.000 1.031 134 I CB 2.304 40.047 38.000 -0.428 0.000 1.235 134 I HN 0.106 nan 8.210 nan 0.000 0.423 135 R N 3.844 123.888 120.500 -0.760 0.000 2.575 135 R HA 0.591 4.931 4.340 -0.000 0.000 0.293 135 R C -1.827 174.093 176.300 -0.633 0.000 0.983 135 R CA -0.356 55.439 56.100 -0.509 0.000 0.887 135 R CB 2.338 32.454 30.300 -0.307 0.000 1.184 135 R HN 0.541 nan 8.270 nan 0.000 0.445 136 F N 1.481 121.393 119.950 -0.063 0.000 2.332 136 F HA 0.230 4.757 4.527 -0.000 0.000 0.368 136 F C 1.185 177.001 175.800 0.027 0.000 1.110 136 F CA -0.466 57.565 58.000 0.052 0.000 1.087 136 F CB 1.758 40.832 39.000 0.123 0.000 1.235 136 F HN 0.605 nan 8.300 nan 0.000 0.470 137 T N -0.705 113.937 114.554 0.147 0.000 3.014 137 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 137 T C 0.714 175.471 174.700 0.095 0.000 1.060 137 T CA -0.097 62.052 62.100 0.081 0.000 1.040 137 T CB 0.356 69.232 68.868 0.014 0.000 0.971 137 T HN 0.365 nan 8.240 nan 0.000 0.497 138 R N 1.282 121.858 120.500 0.127 0.000 2.536 138 R HA 0.235 4.575 4.340 -0.000 0.000 0.269 138 R C -1.376 174.998 176.300 0.123 0.000 1.113 138 R CA -0.383 55.779 56.100 0.104 0.000 0.948 138 R CB 2.032 32.384 30.300 0.087 0.000 1.237 138 R HN 0.347 nan 8.270 nan 0.000 0.441 139 Q N 1.962 121.822 119.800 0.100 0.000 2.274 139 Q HA 0.150 4.490 4.340 -0.000 0.000 0.280 139 Q C -0.017 176.038 176.000 0.092 0.000 1.047 139 Q CA 0.080 55.942 55.803 0.098 0.000 0.907 139 Q CB 0.936 29.721 28.738 0.077 0.000 1.171 139 Q HN 0.209 nan 8.270 nan 0.000 0.381 140 V N 3.720 123.691 119.914 0.095 0.000 2.509 140 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 140 V C 0.284 176.417 176.094 0.064 0.000 1.047 140 V CA -0.578 61.766 62.300 0.073 0.000 0.952 140 V CB 1.146 33.007 31.823 0.063 0.000 0.988 140 V HN 0.598 nan 8.190 nan 0.000 0.469 141 K N 2.901 123.332 120.400 0.052 0.000 2.123 141 K HA 0.346 4.665 4.320 -0.000 0.000 0.259 141 K C -0.080 176.542 176.600 0.036 0.000 0.960 141 K CA -0.605 55.712 56.287 0.049 0.000 0.872 141 K CB 1.635 34.162 32.500 0.045 0.000 1.079 141 K HN 0.812 nan 8.250 nan 0.000 0.440 142 Q N 0.021 119.846 119.800 0.042 0.000 2.326 142 Q HA -0.016 4.324 4.340 -0.000 0.000 0.314 142 Q C 0.702 176.716 176.000 0.023 0.000 1.091 142 Q CA 1.836 57.659 55.803 0.033 0.000 0.974 142 Q CB 0.106 28.870 28.738 0.043 0.000 1.220 142 Q HN 0.860 nan 8.270 nan 0.000 0.398 143 G N 2.699 111.507 108.800 0.013 0.000 2.284 143 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.230 143 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.230 143 G C -0.280 174.621 174.900 0.002 0.000 1.021 143 G CA 0.218 45.324 45.100 0.009 0.000 0.619 143 G HN 0.659 nan 8.290 nan 0.000 0.510 144 E N 0.463 120.664 120.200 0.001 0.000 2.374 144 E HA 0.573 4.923 4.350 -0.000 0.000 0.260 144 E C 0.234 176.824 176.600 -0.017 0.000 1.101 144 E CA -0.428 55.973 56.400 0.002 0.000 0.907 144 E CB 0.711 30.420 29.700 0.015 0.000 1.014 144 E HN 0.305 nan 8.360 nan 0.000 0.427 145 R N 0.948 121.444 120.500 -0.008 0.000 2.255 145 R HA 0.286 4.626 4.340 -0.000 0.000 0.326 145 R C -1.064 175.236 176.300 -0.001 0.000 0.986 145 R CA -0.462 55.627 56.100 -0.017 0.000 0.847 145 R CB 1.247 31.542 30.300 -0.008 0.000 1.111 145 R HN 0.213 nan 8.270 nan 0.000 0.452 146 V N 4.715 124.617 119.914 -0.021 0.000 2.383 146 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 146 V C -0.073 176.028 176.094 0.013 0.000 1.036 146 V CA -0.651 61.650 62.300 0.003 0.000 0.889 146 V CB 1.610 33.416 31.823 -0.030 0.000 0.985 146 V HN 0.461 nan 8.190 nan 0.000 0.459 147 V N 5.409 125.366 119.914 0.072 0.000 2.334 147 V HA 0.572 4.692 4.120 -0.000 0.000 0.267 147 V C 0.629 176.803 176.094 0.133 0.000 1.040 147 V CA -0.370 61.986 62.300 0.092 0.000 0.866 147 V CB 1.262 33.156 31.823 0.119 0.000 1.019 147 V HN 0.955 nan 8.190 nan 0.000 0.468 148 A N 5.794 128.647 122.820 0.055 0.000 2.301 148 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 148 A C 0.026 177.645 177.584 0.059 0.000 1.185 148 A CA -0.571 51.488 52.037 0.036 0.000 0.830 148 A CB 0.445 19.416 19.000 -0.049 0.000 1.112 148 A HN 0.797 nan 8.150 nan 0.000 0.508 149 K N 2.043 122.502 120.400 0.099 0.000 2.521 149 K HA 0.503 4.822 4.320 -0.000 0.000 0.248 149 K C -0.490 176.146 176.600 0.060 0.000 0.978 149 K CA -0.167 56.179 56.287 0.099 0.000 0.947 149 K CB 1.852 34.469 32.500 0.194 0.000 1.165 149 K HN 0.766 nan 8.250 nan 0.000 0.445 150 A N 3.594 126.418 122.820 0.007 0.000 2.320 150 A HA 0.336 4.656 4.320 -0.000 0.000 0.287 150 A C -0.554 177.031 177.584 0.001 0.000 1.181 150 A CA -0.309 51.718 52.037 -0.018 0.000 0.831 150 A CB 0.266 19.220 19.000 -0.077 0.000 1.102 150 A HN 0.616 nan 8.150 nan 0.000 0.513 151 K N 1.560 121.970 120.400 0.016 0.000 2.221 151 K HA 0.533 4.853 4.320 -0.000 0.000 0.258 151 K C -1.099 175.509 176.600 0.015 0.000 0.944 151 K CA -0.593 55.704 56.287 0.017 0.000 0.823 151 K CB 2.363 34.881 32.500 0.030 0.000 1.113 151 K HN 0.390 nan 8.250 nan 0.000 0.431 152 V N 2.938 122.856 119.914 0.007 0.000 2.385 152 V HA 0.089 4.209 4.120 -0.000 0.000 0.269 152 V C 0.923 177.026 176.094 0.015 0.000 1.043 152 V CA -0.080 62.225 62.300 0.008 0.000 0.906 152 V CB 0.833 32.655 31.823 -0.002 0.000 0.995 152 V HN 1.039 nan 8.190 nan 0.000 0.467 153 T N 0.889 115.457 114.554 0.024 0.000 3.085 153 T HA 0.653 5.002 4.350 -0.000 0.000 0.264 153 T C 0.166 174.877 174.700 0.019 0.000 1.019 153 T CA 0.349 62.462 62.100 0.022 0.000 0.910 153 T CB 0.423 69.308 68.868 0.029 0.000 1.059 153 T HN 1.111 nan 8.240 nan 0.000 0.542 154 A N 0.444 123.275 122.820 0.018 0.000 2.549 154 A HA 0.589 4.909 4.320 -0.000 0.000 0.306 154 A C -1.060 176.530 177.584 0.011 0.000 1.053 154 A CA -0.694 51.352 52.037 0.014 0.000 0.892 154 A CB 0.668 19.679 19.000 0.018 0.000 1.329 154 A HN 0.248 nan 8.150 nan 0.000 0.388 155 V N 1.613 121.529 119.914 0.004 0.000 2.850 155 V HA 0.773 4.893 4.120 -0.000 0.000 0.315 155 V C 0.350 176.442 176.094 -0.004 0.000 1.064 155 V CA -0.443 61.855 62.300 -0.003 0.000 0.979 155 V CB 1.901 33.719 31.823 -0.009 0.000 1.039 155 V HN 0.895 nan 8.190 nan 0.000 0.452 156 E N 1.285 121.479 120.200 -0.010 0.000 3.364 156 E HA 0.143 4.493 4.350 -0.000 0.000 0.305 156 E C 0.372 176.958 176.600 -0.023 0.000 1.141 156 E CA -0.130 56.264 56.400 -0.010 0.000 1.079 156 E CB 0.863 30.563 29.700 -0.000 0.000 1.343 156 E HN 0.625 nan 8.360 nan 0.000 0.391 157 K N 0.566 120.947 120.400 -0.031 0.000 2.089 157 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 157 K C 1.495 178.072 176.600 -0.038 0.000 1.048 157 K CA 1.374 57.635 56.287 -0.044 0.000 0.926 157 K CB 0.156 32.634 32.500 -0.037 0.000 0.714 157 K HN 0.257 nan 8.250 nan 0.000 0.448 158 E N 0.781 120.968 120.200 -0.022 0.000 1.998 158 E HA -0.247 4.102 4.350 -0.000 0.000 0.221 158 E C 1.905 178.500 176.600 -0.009 0.000 1.018 158 E CA 2.142 58.535 56.400 -0.012 0.000 0.891 158 E CB -0.647 29.049 29.700 -0.005 0.000 0.807 158 E HN 0.378 nan 8.360 nan 0.000 0.523 159 K N 0.961 121.360 120.400 -0.001 0.000 2.878 159 K HA 0.198 4.518 4.320 -0.000 0.000 0.242 159 K C 1.243 177.850 176.600 0.013 0.000 0.985 159 K CA 1.039 57.333 56.287 0.013 0.000 1.168 159 K CB -1.303 31.209 32.500 0.019 0.000 0.993 159 K HN 0.543 nan 8.250 nan 0.000 0.476 160 G N 0.377 109.164 108.800 -0.022 0.000 2.196 160 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.268 160 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.268 160 G C 0.369 175.187 174.900 -0.136 0.000 0.975 160 G CA 1.127 46.176 45.100 -0.085 0.000 0.648 160 G HN 1.180 nan 8.290 nan 0.000 0.538 161 R N -1.630 118.840 120.500 -0.051 0.000 2.922 161 R HA 0.920 5.260 4.340 -0.000 0.000 0.256 161 R C -0.738 175.556 176.300 -0.011 0.000 1.138 161 R CA -0.390 55.703 56.100 -0.013 0.000 0.995 161 R CB 0.729 31.063 30.300 0.058 0.000 1.226 161 R HN 0.237 nan 8.270 nan 0.000 0.481 162 T N -0.155 114.409 114.554 0.017 0.000 3.159 162 T HA 0.392 4.742 4.350 -0.000 0.000 0.343 162 T C -1.566 173.162 174.700 0.047 0.000 1.364 162 T CA -0.707 61.404 62.100 0.018 0.000 1.102 162 T CB 1.766 70.633 68.868 -0.001 0.000 1.263 162 T HN 0.374 nan 8.240 nan 0.000 0.477 163 V N 3.253 123.195 119.914 0.047 0.000 2.427 163 V HA 0.647 4.767 4.120 -0.000 0.000 0.286 163 V C -0.275 175.862 176.094 0.073 0.000 1.034 163 V CA -0.540 61.803 62.300 0.071 0.000 0.893 163 V CB 1.655 33.513 31.823 0.058 0.000 0.982 163 V HN 0.700 nan 8.190 nan 0.000 0.452 164 V N 4.349 124.332 119.914 0.114 0.000 2.487 164 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 164 V C -0.255 175.940 176.094 0.168 0.000 1.028 164 V CA -0.710 61.641 62.300 0.085 0.000 0.860 164 V CB 1.922 33.744 31.823 -0.002 0.000 0.991 164 V HN 0.915 nan 8.190 nan 0.000 0.427 165 E N 2.786 123.056 120.200 0.118 0.000 2.174 165 E HA 0.574 4.924 4.350 -0.000 0.000 0.282 165 E C -1.082 175.591 176.600 0.123 0.000 0.992 165 E CA -0.270 56.220 56.400 0.150 0.000 0.803 165 E CB 1.843 31.595 29.700 0.087 0.000 1.090 165 E HN 0.517 nan 8.360 nan 0.000 0.396 166 V N 3.915 123.950 119.914 0.202 0.000 2.459 166 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 166 V C -0.463 175.731 176.094 0.167 0.000 1.029 166 V CA -0.943 61.449 62.300 0.153 0.000 0.874 166 V CB 1.637 33.535 31.823 0.125 0.000 0.985 166 V HN 0.647 nan 8.190 nan 0.000 0.438 167 N N 1.878 120.630 118.700 0.086 0.000 2.314 167 N HA 0.647 5.387 4.740 -0.000 0.000 0.294 167 N C -0.934 174.481 175.510 -0.158 0.000 1.029 167 N CA -0.350 52.672 53.050 -0.046 0.000 0.845 167 N CB 1.948 40.372 38.487 -0.105 0.000 1.321 167 N HN 0.700 nan 8.380 nan 0.000 0.481 168 S N 1.266 116.829 115.700 -0.228 0.000 2.503 168 S HA 0.567 5.036 4.470 -0.000 0.000 0.301 168 S C -1.280 173.051 174.600 -0.448 0.000 1.087 168 S CA -0.597 57.484 58.200 -0.198 0.000 1.042 168 S CB 0.707 63.906 63.200 -0.001 0.000 1.043 168 S HN 0.386 nan 8.310 nan 0.000 0.489 169 Y N -0.019 120.324 120.300 0.070 0.000 2.536 169 Y HA 0.611 5.161 4.550 -0.000 0.000 0.347 169 Y C -0.391 175.534 175.900 0.042 0.000 1.000 169 Y CA -1.081 57.053 58.100 0.056 0.000 1.051 169 Y CB 1.505 39.988 38.460 0.039 0.000 1.259 169 Y HN 0.337 nan 8.280 nan 0.000 0.468 170 V N 2.617 122.655 119.914 0.206 0.000 2.378 170 V HA 0.539 4.659 4.120 -0.000 0.000 0.288 170 V C 0.640 176.807 176.094 0.123 0.000 1.016 170 V CA 0.117 62.493 62.300 0.127 0.000 0.840 170 V CB 0.646 32.521 31.823 0.087 0.000 0.994 170 V HN 1.116 nan 8.190 nan 0.000 0.431 171 G N 5.206 114.059 108.800 0.088 0.000 2.698 171 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.337 171 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.337 171 G C 0.540 175.472 174.900 0.054 0.000 1.196 171 G CA 0.956 46.088 45.100 0.054 0.000 0.965 171 G HN 0.686 nan 8.290 nan 0.000 0.550 172 E N 1.850 122.082 120.200 0.052 0.000 2.609 172 E HA 0.263 4.613 4.350 -0.000 0.000 0.208 172 E C -0.265 176.416 176.600 0.134 0.000 1.013 172 E CA -0.046 56.370 56.400 0.025 0.000 1.093 172 E CB 0.354 30.049 29.700 -0.009 0.000 1.129 172 E HN 0.513 nan 8.360 nan 0.000 0.450 173 E N 0.955 121.297 120.200 0.238 0.000 2.248 173 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 173 E C -0.382 176.388 176.600 0.284 0.000 0.877 173 E CA -0.728 55.812 56.400 0.234 0.000 0.759 173 E CB 2.551 32.332 29.700 0.135 0.000 1.182 173 E HN 0.120 nan 8.360 nan 0.000 0.418 174 I N 2.737 123.414 120.570 0.179 0.000 2.471 174 I HA -0.043 4.127 4.170 -0.000 0.000 0.286 174 I C 1.534 177.645 176.117 -0.009 0.000 1.079 174 I CA 0.019 61.270 61.300 -0.082 0.000 1.398 174 I CB 0.575 38.487 38.000 -0.145 0.000 1.403 174 I HN 0.416 nan 8.210 nan 0.000 0.530 175 V N 4.375 124.287 119.914 -0.005 0.000 3.621 175 V HA 0.356 4.476 4.120 -0.000 0.000 0.263 175 V C 0.030 176.239 176.094 0.193 0.000 1.272 175 V CA 0.216 62.578 62.300 0.103 0.000 1.080 175 V CB 0.119 32.019 31.823 0.128 0.000 0.816 175 V HN 0.604 nan 8.190 nan 0.000 0.451 176 F N 1.092 120.993 119.950 -0.082 0.000 2.635 176 F HA 0.717 5.244 4.527 -0.000 0.000 0.314 176 F C -0.823 174.884 175.800 -0.156 0.000 1.119 176 F CA 0.227 58.166 58.000 -0.101 0.000 1.000 176 F CB 1.808 40.789 39.000 -0.031 0.000 1.278 176 F HN 0.129 nan 8.300 nan 0.000 0.446 177 S N 3.790 118.954 115.700 -0.893 0.000 2.546 177 S HA 0.986 5.456 4.470 -0.000 0.000 0.274 177 S C -1.021 173.079 174.600 -0.834 0.000 1.121 177 S CA -0.156 57.700 58.200 -0.573 0.000 0.887 177 S CB 1.834 64.859 63.200 -0.292 0.000 1.094 177 S HN 1.461 nan 8.310 nan 0.000 0.474 178 G N 1.367 110.010 108.800 -0.262 0.000 2.718 178 G HA2 0.622 4.582 3.960 -0.000 0.000 0.295 178 G HA3 0.622 4.582 3.960 -0.000 0.000 0.295 178 G C -1.666 173.242 174.900 0.013 0.000 1.421 178 G CA -0.993 43.975 45.100 -0.219 0.000 0.902 178 G HN 0.779 nan 8.290 nan 0.000 0.501 179 R N -0.226 120.197 120.500 -0.129 0.000 2.368 179 R HA 0.589 4.928 4.340 -0.000 0.000 0.302 179 R C -1.337 174.900 176.300 -0.106 0.000 1.002 179 R CA -0.428 55.680 56.100 0.013 0.000 0.929 179 R CB 1.465 31.752 30.300 -0.020 0.000 1.073 179 R HN 0.337 nan 8.270 nan 0.000 0.464 180 F N 0.827 120.797 119.950 0.034 0.000 2.518 180 F HA 0.218 4.745 4.527 -0.000 0.000 0.323 180 F C -0.269 175.558 175.800 0.044 0.000 1.129 180 F CA -1.017 57.014 58.000 0.052 0.000 0.920 180 F CB 1.837 40.862 39.000 0.042 0.000 1.160 180 F HN 0.307 nan 8.300 nan 0.000 0.440 181 D N 4.512 125.021 120.400 0.181 0.000 2.365 181 D HA 0.298 4.938 4.640 -0.000 0.000 0.237 181 D C -0.075 176.327 176.300 0.170 0.000 1.190 181 D CA 0.069 54.155 54.000 0.143 0.000 0.867 181 D CB 0.667 41.528 40.800 0.100 0.000 1.050 181 D HN 0.163 nan 8.370 nan 0.000 0.491 182 M N 1.997 121.687 119.600 0.150 0.000 2.367 182 M HA 0.266 4.746 4.480 -0.000 0.000 0.339 182 M C -0.263 176.132 176.300 0.158 0.000 1.177 182 M CA -0.861 54.527 55.300 0.148 0.000 1.068 182 M CB 1.104 33.759 32.600 0.092 0.000 1.602 182 M HN 0.336 nan 8.290 nan 0.000 0.457 183 Y N 2.528 122.858 120.300 0.049 0.000 2.419 183 Y HA 0.678 5.228 4.550 -0.000 0.000 0.328 183 Y C -0.486 175.430 175.900 0.027 0.000 1.162 183 Y CA -0.543 57.578 58.100 0.036 0.000 1.174 183 Y CB 1.086 39.568 38.460 0.036 0.000 1.228 183 Y HN 0.746 nan 8.280 nan 0.000 0.473 184 R N 1.874 121.851 120.500 -0.870 0.000 2.764 184 R HA 0.882 5.222 4.340 -0.000 0.000 0.270 184 R C -1.438 174.403 176.300 -0.765 0.000 1.014 184 R CA -1.181 54.545 56.100 -0.624 0.000 0.904 184 R CB 1.833 31.973 30.300 -0.266 0.000 1.236 184 R HN 0.690 nan 8.270 nan 0.000 0.466 185 S N -0.442 115.049 115.700 -0.349 0.000 2.899 185 S HA 0.229 4.699 4.470 -0.000 0.000 0.249 185 S C -1.882 172.679 174.600 -0.066 0.000 0.652 185 S CA -0.840 57.252 58.200 -0.180 0.000 1.024 185 S CB 0.547 63.644 63.200 -0.172 0.000 1.275 185 S HN 0.632 nan 8.310 nan 0.000 0.563 186 K N 0.000 120.381 120.400 -0.032 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 186 K CA 0.000 56.288 56.287 0.002 0.000 0.838 186 K CB 0.000 32.508 32.500 0.013 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543