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 2co4_1_A DATA FIRST_RESID 22 DATA SEQUENCE DLTVSLIPVS GLKAGKNAPS AKIAKLVVNS TTLKEFGVRG ISNNVVDSTG DATA SEQUENCE TAWRVAGKNT GKEIGVGLSS DSLRRSDSTE KWNGVNWMTF NSNDTLDIVL DATA SEQUENCE TGPAQNVTAD TYPITLDVVG YQP 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.289 176.300 -0.018 0.000 2.045 22 D CA 0.000 53.989 54.000 -0.017 0.000 0.868 22 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 23 L N 1.364 122.572 121.223 -0.025 0.000 2.334 23 L HA 0.654 4.993 4.340 -0.000 0.000 0.276 23 L C -0.559 176.281 176.870 -0.050 0.000 1.014 23 L CA -0.372 54.442 54.840 -0.042 0.000 0.815 23 L CB 2.153 44.176 42.059 -0.059 0.000 1.268 23 L HN -0.147 nan 8.230 nan 0.000 0.428 24 T N 2.184 116.701 114.554 -0.061 0.000 2.772 24 T HA 0.520 4.870 4.350 -0.000 0.000 0.288 24 T C -0.300 174.348 174.700 -0.087 0.000 0.994 24 T CA -0.429 61.637 62.100 -0.057 0.000 0.951 24 T CB 1.611 70.455 68.868 -0.040 0.000 0.933 24 T HN 0.182 nan 8.240 nan 0.000 0.447 25 V N 2.763 122.629 119.914 -0.080 0.000 2.448 25 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 25 V C 0.014 176.070 176.094 -0.063 0.000 1.025 25 V CA -0.726 61.513 62.300 -0.102 0.000 0.859 25 V CB 1.875 33.637 31.823 -0.100 0.000 0.988 25 V HN 0.866 nan 8.190 nan 0.000 0.431 26 S N 4.326 119.988 115.700 -0.064 0.000 2.500 26 S HA 0.808 5.278 4.470 -0.000 0.000 0.301 26 S C -1.312 173.271 174.600 -0.028 0.000 1.092 26 S CA -0.506 57.672 58.200 -0.036 0.000 1.030 26 S CB 1.384 64.567 63.200 -0.030 0.000 1.031 26 S HN 0.601 nan 8.310 nan 0.000 0.483 27 L N 5.951 127.169 121.223 -0.008 0.000 2.372 27 L HA 0.660 5.000 4.340 -0.000 0.000 0.273 27 L C -1.551 175.328 176.870 0.015 0.000 0.989 27 L CA -0.269 54.576 54.840 0.009 0.000 0.841 27 L CB 1.089 43.164 42.059 0.026 0.000 1.225 27 L HN 0.691 nan 8.230 nan 0.000 0.414 28 I N 7.215 127.792 120.570 0.012 0.000 2.354 28 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 28 I C -2.092 174.035 176.117 0.016 0.000 1.007 28 I CA -1.753 59.554 61.300 0.012 0.000 1.167 28 I CB 1.470 39.473 38.000 0.005 0.000 1.320 28 I HN 0.467 nan 8.210 nan 0.000 0.458 29 P HA 0.063 nan 4.420 nan 0.000 0.268 29 P C -0.308 177.000 177.300 0.014 0.000 1.205 29 P CA -0.169 62.944 63.100 0.022 0.000 0.771 29 P CB 0.614 32.331 31.700 0.028 0.000 0.858 30 V N 2.917 122.837 119.914 0.009 0.000 2.614 30 V HA 0.097 4.217 4.120 -0.000 0.000 0.291 30 V C 0.964 177.062 176.094 0.007 0.000 1.049 30 V CA 0.171 62.473 62.300 0.003 0.000 1.038 30 V CB 1.102 32.922 31.823 -0.005 0.000 0.980 30 V HN 0.593 nan 8.190 nan 0.000 0.481 31 S N 3.338 119.041 115.700 0.005 0.000 2.592 31 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 31 S C 1.120 175.723 174.600 0.005 0.000 1.326 31 S CA 0.405 58.609 58.200 0.007 0.000 1.024 31 S CB 0.712 63.916 63.200 0.005 0.000 0.921 31 S HN 1.912 nan 8.310 nan 0.000 0.527 32 G N 2.533 111.337 108.800 0.007 0.000 2.143 32 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 32 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 32 G C -0.017 174.885 174.900 0.004 0.000 0.991 32 G CA 0.268 45.371 45.100 0.005 0.000 0.689 32 G HN 0.725 nan 8.290 nan 0.000 0.522 33 L N 0.210 121.438 121.223 0.007 0.000 2.453 33 L HA 0.406 4.745 4.340 -0.000 0.000 0.272 33 L C 0.347 177.224 176.870 0.011 0.000 1.182 33 L CA -0.047 54.796 54.840 0.004 0.000 0.858 33 L CB 0.609 42.672 42.059 0.006 0.000 1.120 33 L HN -0.081 nan 8.230 nan 0.000 0.474 34 K N 2.694 123.097 120.400 0.005 0.000 2.324 34 K HA 0.587 4.907 4.320 -0.000 0.000 0.253 34 K C -0.300 176.306 176.600 0.011 0.000 0.932 34 K CA -0.605 55.687 56.287 0.010 0.000 0.799 34 K CB 1.998 34.501 32.500 0.004 0.000 1.154 34 K HN 0.615 nan 8.250 nan 0.000 0.425 35 A N 1.282 124.115 122.820 0.023 0.000 2.475 35 A HA 0.555 4.875 4.320 -0.000 0.000 0.239 35 A C 0.852 178.442 177.584 0.011 0.000 1.087 35 A CA 1.238 53.291 52.037 0.027 0.000 0.779 35 A CB -0.430 18.593 19.000 0.040 0.000 1.036 35 A HN 0.911 nan 8.150 nan 0.000 0.506 36 G N -0.204 108.601 108.800 0.009 0.000 2.548 36 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.208 36 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.208 36 G C -0.089 174.804 174.900 -0.011 0.000 1.308 36 G CA 0.045 45.145 45.100 0.001 0.000 0.924 36 G HN 1.021 nan 8.290 nan 0.000 0.540 37 K N 0.915 121.308 120.400 -0.012 0.000 2.412 37 K HA 0.185 4.505 4.320 -0.000 0.000 0.284 37 K C 0.258 176.844 176.600 -0.023 0.000 1.046 37 K CA -0.060 56.215 56.287 -0.019 0.000 0.999 37 K CB -0.147 32.344 32.500 -0.015 0.000 0.941 37 K HN 0.483 nan 8.250 nan 0.000 0.474 38 N N 1.565 120.245 118.700 -0.034 0.000 2.472 38 N HA 0.248 4.988 4.740 -0.000 0.000 0.289 38 N C -0.781 174.707 175.510 -0.037 0.000 1.156 38 N CA -0.537 52.490 53.050 -0.038 0.000 0.940 38 N CB 1.636 40.091 38.487 -0.054 0.000 1.200 38 N HN 0.612 nan 8.380 nan 0.000 0.511 39 A N 1.611 124.410 122.820 -0.034 0.000 2.425 39 A HA 0.301 4.621 4.320 -0.000 0.000 0.242 39 A C -2.176 175.384 177.584 -0.039 0.000 1.077 39 A CA -0.735 51.284 52.037 -0.031 0.000 0.781 39 A CB -0.447 18.537 19.000 -0.026 0.000 1.020 39 A HN 0.389 nan 8.150 nan 0.000 0.494 40 P HA 0.198 nan 4.420 nan 0.000 0.268 40 P C 0.205 177.480 177.300 -0.042 0.000 1.204 40 P CA 0.532 63.608 63.100 -0.039 0.000 0.768 40 P CB 0.706 32.387 31.700 -0.031 0.000 0.842 41 S N -0.361 115.307 115.700 -0.053 0.000 3.587 41 S HA -0.189 4.281 4.470 -0.000 0.000 0.337 41 S C 0.605 175.173 174.600 -0.054 0.000 1.119 41 S CA 0.661 58.828 58.200 -0.055 0.000 0.976 41 S CB -1.852 61.324 63.200 -0.040 0.000 0.922 41 S HN 0.881 nan 8.310 nan 0.000 0.503 42 A N 1.022 123.806 122.820 -0.060 0.000 2.546 42 A HA 0.299 4.619 4.320 -0.000 0.000 0.243 42 A C 0.576 178.124 177.584 -0.060 0.000 1.063 42 A CA 0.468 52.472 52.037 -0.054 0.000 0.757 42 A CB 0.214 19.180 19.000 -0.057 0.000 0.991 42 A HN 0.489 nan 8.150 nan 0.000 0.503 43 K N 1.569 121.941 120.400 -0.045 0.000 2.350 43 K HA 0.306 4.625 4.320 -0.000 0.000 0.279 43 K C 0.775 177.349 176.600 -0.044 0.000 1.027 43 K CA 0.285 56.546 56.287 -0.043 0.000 0.969 43 K CB 0.621 33.105 32.500 -0.027 0.000 0.954 43 K HN 0.733 nan 8.250 nan 0.000 0.474 44 I N -1.757 118.783 120.570 -0.050 0.000 4.456 44 I HA 0.374 4.544 4.170 -0.000 0.000 0.329 44 I C 0.104 176.210 176.117 -0.018 0.000 1.313 44 I CA -0.334 60.941 61.300 -0.043 0.000 1.205 44 I CB 1.037 38.993 38.000 -0.074 0.000 1.179 44 I HN 0.385 nan 8.210 nan 0.000 0.419 45 A N 1.358 124.169 122.820 -0.014 0.000 2.604 45 A HA 0.690 5.010 4.320 -0.000 0.000 0.295 45 A C -1.413 176.173 177.584 0.004 0.000 1.067 45 A CA -0.643 51.397 52.037 0.006 0.000 0.683 45 A CB 1.606 20.622 19.000 0.027 0.000 1.281 45 A HN 0.189 nan 8.150 nan 0.000 0.407 46 K N 1.024 121.429 120.400 0.007 0.000 2.274 46 K HA 0.645 4.965 4.320 -0.000 0.000 0.262 46 K C -1.425 175.177 176.600 0.003 0.000 0.961 46 K CA -0.560 55.729 56.287 0.004 0.000 0.833 46 K CB 1.306 33.806 32.500 0.001 0.000 1.102 46 K HN 0.683 nan 8.250 nan 0.000 0.436 47 L N 5.389 126.612 121.223 -0.000 0.000 2.275 47 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 47 L C -1.511 175.334 176.870 -0.041 0.000 1.046 47 L CA -0.327 54.503 54.840 -0.017 0.000 0.805 47 L CB 1.585 43.642 42.059 -0.003 0.000 1.193 47 L HN 0.439 nan 8.230 nan 0.000 0.426 48 V N 5.956 125.829 119.914 -0.069 0.000 2.444 48 V HA 0.531 4.650 4.120 -0.000 0.000 0.294 48 V C -0.565 175.432 176.094 -0.162 0.000 1.022 48 V CA -0.650 61.602 62.300 -0.079 0.000 0.850 48 V CB 1.705 33.500 31.823 -0.046 0.000 0.992 48 V HN 0.519 nan 8.190 nan 0.000 0.426 49 V N 4.964 124.738 119.914 -0.234 0.000 2.407 49 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 49 V C -0.270 175.718 176.094 -0.177 0.000 1.018 49 V CA -0.641 61.437 62.300 -0.370 0.000 0.842 49 V CB 1.614 32.810 31.823 -1.044 0.000 0.996 49 V HN 0.959 nan 8.190 nan 0.000 0.426 50 N N 2.238 120.870 118.700 -0.114 0.000 2.335 50 N HA 0.791 5.531 4.740 -0.000 0.000 0.304 50 N C -0.953 174.539 175.510 -0.031 0.000 1.135 50 N CA -0.451 52.573 53.050 -0.044 0.000 0.817 50 N CB 2.064 40.533 38.487 -0.029 0.000 1.294 50 N HN 0.631 nan 8.380 nan 0.000 0.497 51 S N -1.010 114.691 115.700 0.001 0.000 2.535 51 S HA 0.272 4.742 4.470 -0.000 0.000 0.272 51 S C 0.160 174.766 174.600 0.010 0.000 1.149 51 S CA -0.650 57.553 58.200 0.004 0.000 0.888 51 S CB 1.011 64.222 63.200 0.019 0.000 1.110 51 S HN 0.663 nan 8.310 nan 0.000 0.463 52 T N -0.262 114.294 114.554 0.003 0.000 3.065 52 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 52 T C 1.324 176.024 174.700 0.000 0.000 1.099 52 T CA 1.145 63.247 62.100 0.002 0.000 1.063 52 T CB -0.320 68.547 68.868 -0.002 0.000 0.948 52 T HN 0.712 nan 8.240 nan 0.000 0.506 53 T N -0.590 113.963 114.554 -0.001 0.000 2.989 53 T HA 0.446 4.795 4.350 -0.000 0.000 0.250 53 T C 0.398 175.092 174.700 -0.011 0.000 0.981 53 T CA -0.430 61.664 62.100 -0.009 0.000 0.980 53 T CB -0.178 68.681 68.868 -0.016 0.000 1.133 53 T HN 0.275 nan 8.240 nan 0.000 0.489 54 L N 1.911 123.135 121.223 0.001 0.000 2.295 54 L HA 0.543 4.883 4.340 -0.000 0.000 0.285 54 L C 1.114 178.008 176.870 0.040 0.000 1.035 54 L CA -1.076 53.767 54.840 0.007 0.000 0.806 54 L CB 1.652 43.719 42.059 0.015 0.000 1.214 54 L HN -0.143 nan 8.230 nan 0.000 0.426 55 K N 1.524 121.941 120.400 0.029 0.000 2.228 55 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 55 K C 0.045 176.711 176.600 0.109 0.000 1.051 55 K CA 0.844 57.162 56.287 0.052 0.000 0.960 55 K CB 0.322 32.833 32.500 0.018 0.000 0.743 55 K HN 0.629 nan 8.250 nan 0.000 0.458 56 E N -0.901 119.382 120.200 0.139 0.000 2.433 56 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 56 E C -1.121 175.653 176.600 0.291 0.000 0.976 56 E CA -0.877 55.637 56.400 0.190 0.000 0.793 56 E CB 2.040 31.846 29.700 0.177 0.000 1.311 56 E HN -0.065 nan 8.360 nan 0.000 0.460 57 F N -1.661 118.382 119.950 0.155 0.000 2.626 57 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 57 F C -0.367 175.544 175.800 0.185 0.000 1.088 57 F CA -0.894 57.184 58.000 0.130 0.000 0.949 57 F CB 1.297 40.363 39.000 0.109 0.000 1.322 57 F HN 0.432 nan 8.300 nan 0.000 0.461 58 G N 0.623 109.575 108.800 0.253 0.000 2.432 58 G HA2 0.629 4.589 3.960 -0.000 0.000 0.331 58 G HA3 0.629 4.589 3.960 -0.000 0.000 0.331 58 G C -2.036 173.266 174.900 0.668 0.000 1.170 58 G CA -1.173 44.129 45.100 0.336 0.000 0.943 58 G HN 1.125 nan 8.290 nan 0.000 0.483 59 V N 1.423 121.763 119.914 0.710 0.000 2.888 59 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 59 V C -0.989 175.287 176.094 0.304 0.000 1.114 59 V CA -0.992 61.654 62.300 0.577 0.000 0.940 59 V CB 2.063 34.165 31.823 0.466 0.000 1.021 59 V HN 0.873 nan 8.190 nan 0.000 0.426 60 R N 3.550 124.099 120.500 0.082 0.000 2.673 60 R HA 0.645 4.985 4.340 -0.000 0.000 0.281 60 R C -0.060 175.990 176.300 -0.417 0.000 0.991 60 R CA -0.360 55.579 56.100 -0.269 0.000 0.896 60 R CB 2.257 32.181 30.300 -0.627 0.000 1.201 60 R HN 0.961 nan 8.270 nan 0.000 0.457 61 G N 2.606 110.901 108.800 -0.842 0.000 2.467 61 G HA2 0.367 4.327 3.960 -0.000 0.000 0.257 61 G HA3 0.367 4.327 3.960 -0.000 0.000 0.257 61 G C -0.282 173.957 174.900 -1.103 0.000 1.227 61 G CA -0.284 43.721 45.100 -1.824 0.000 0.835 61 G HN 0.278 nan 8.290 nan 0.000 0.556 62 I N 1.709 121.755 120.570 -0.873 0.000 2.418 62 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 62 I C 0.308 176.223 176.117 -0.338 0.000 1.008 62 I CA -0.472 60.564 61.300 -0.440 0.000 1.104 62 I CB 0.736 38.599 38.000 -0.229 0.000 1.264 62 I HN 0.698 nan 8.210 nan 0.000 0.438 63 S N 4.906 120.485 115.700 -0.200 0.000 2.800 63 S HA 0.427 4.897 4.470 -0.000 0.000 0.293 63 S C 0.035 174.639 174.600 0.007 0.000 1.209 63 S CA -0.697 57.491 58.200 -0.021 0.000 0.884 63 S CB 1.604 64.902 63.200 0.163 0.000 1.244 63 S HN 0.450 nan 8.310 nan 0.000 0.540 64 N N 1.249 119.980 118.700 0.051 0.000 2.398 64 N HA 0.180 4.920 4.740 -0.000 0.000 0.188 64 N C -0.371 175.167 175.510 0.046 0.000 1.122 64 N CA 0.282 53.354 53.050 0.038 0.000 0.866 64 N CB -0.483 38.029 38.487 0.041 0.000 0.970 64 N HN 0.709 nan 8.380 nan 0.000 0.462 65 N N 0.245 118.990 118.700 0.075 0.000 2.839 65 N HA 0.093 4.833 4.740 -0.000 0.000 0.230 65 N C -1.731 173.854 175.510 0.125 0.000 1.388 65 N CA -0.085 53.013 53.050 0.081 0.000 0.747 65 N CB 0.869 39.404 38.487 0.080 0.000 1.411 65 N HN -0.310 nan 8.380 nan 0.000 0.556 66 V N 2.581 122.545 119.914 0.084 0.000 2.465 66 V HA 0.160 4.280 4.120 -0.000 0.000 0.279 66 V C 1.317 177.461 176.094 0.084 0.000 1.045 66 V CA -0.324 62.041 62.300 0.109 0.000 0.938 66 V CB 1.422 33.245 31.823 0.000 0.000 0.986 66 V HN 0.530 nan 8.190 nan 0.000 0.467 67 V N 0.053 120.035 119.914 0.113 0.000 3.528 67 V HA 0.398 4.518 4.120 -0.000 0.000 0.294 67 V C 0.031 176.153 176.094 0.047 0.000 1.404 67 V CA 0.224 62.563 62.300 0.066 0.000 1.065 67 V CB 0.046 31.904 31.823 0.058 0.000 0.904 67 V HN 0.883 nan 8.190 nan 0.000 0.435 68 D N -0.907 119.523 120.400 0.050 0.000 2.579 68 D HA 0.332 4.972 4.640 -0.000 0.000 0.257 68 D C 0.921 177.222 176.300 0.001 0.000 1.176 68 D CA 0.194 54.210 54.000 0.027 0.000 0.914 68 D CB 1.268 42.089 40.800 0.035 0.000 1.431 68 D HN 0.045 nan 8.370 nan 0.000 0.454 69 S N -1.421 114.274 115.700 -0.009 0.000 2.555 69 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 69 S C 1.270 175.837 174.600 -0.055 0.000 0.978 69 S CA 1.150 59.332 58.200 -0.029 0.000 0.934 69 S CB -0.964 62.225 63.200 -0.019 0.000 0.766 69 S HN 0.693 nan 8.310 nan 0.000 0.533 70 T N -3.295 111.232 114.554 -0.046 0.000 3.054 70 T HA 0.512 4.862 4.350 -0.000 0.000 0.255 70 T C 1.428 176.056 174.700 -0.120 0.000 1.035 70 T CA 0.301 62.353 62.100 -0.079 0.000 0.941 70 T CB -0.112 68.745 68.868 -0.019 0.000 1.026 70 T HN 1.016 nan 8.240 nan 0.000 0.533 71 G N 2.183 110.933 108.800 -0.083 0.000 2.225 71 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.267 71 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.267 71 G C 0.699 175.629 174.900 0.050 0.000 1.024 71 G CA 0.762 45.809 45.100 -0.090 0.000 0.784 71 G HN 0.964 nan 8.290 nan 0.000 0.507 72 T N -3.715 110.936 114.554 0.163 0.000 3.069 72 T HA 0.693 5.043 4.350 -0.000 0.000 0.252 72 T C 0.743 175.671 174.700 0.380 0.000 1.053 72 T CA 1.122 63.406 62.100 0.307 0.000 0.964 72 T CB 0.929 69.925 68.868 0.214 0.000 1.005 72 T HN 1.717 nan 8.240 nan 0.000 0.532 73 A N 0.971 124.015 122.820 0.373 0.000 2.486 73 A HA 0.769 5.089 4.320 -0.000 0.000 0.300 73 A C -1.378 176.439 177.584 0.387 0.000 1.048 73 A CA -1.352 50.816 52.037 0.217 0.000 0.696 73 A CB 1.386 20.419 19.000 0.056 0.000 1.278 73 A HN 0.692 nan 8.150 nan 0.000 0.405 74 W N 0.715 122.004 121.300 -0.018 0.000 2.895 74 W HA 0.797 5.457 4.660 0.000 0.000 0.377 74 W C -1.266 175.246 176.519 -0.012 0.000 1.191 74 W CA -0.904 56.431 57.345 -0.016 0.000 1.179 74 W CB 0.842 30.293 29.460 -0.016 0.000 1.469 74 W HN 0.664 nan 8.180 nan 0.000 0.577 75 R N 1.423 122.039 120.500 0.193 0.000 2.670 75 R HA 0.733 5.073 4.340 -0.000 0.000 0.289 75 R C -0.875 175.524 176.300 0.165 0.000 0.965 75 R CA -1.117 55.019 56.100 0.059 0.000 0.899 75 R CB 2.456 32.788 30.300 0.053 0.000 1.173 75 R HN 0.597 nan 8.270 nan 0.000 0.456 76 V N -1.322 118.654 119.914 0.104 0.000 2.914 76 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 76 V C -0.566 175.654 176.094 0.209 0.000 1.084 76 V CA -1.048 61.363 62.300 0.185 0.000 0.963 76 V CB 1.911 33.864 31.823 0.217 0.000 1.025 76 V HN 0.868 nan 8.190 nan 0.000 0.432 77 A N 2.158 125.101 122.820 0.205 0.000 2.317 77 A HA 0.879 5.199 4.320 -0.000 0.000 0.327 77 A C 0.526 178.176 177.584 0.110 0.000 1.178 77 A CA -0.116 52.025 52.037 0.173 0.000 0.817 77 A CB 0.898 19.951 19.000 0.088 0.000 1.189 77 A HN 1.998 nan 8.150 nan 0.000 0.489 78 G N 0.849 109.617 108.800 -0.052 0.000 2.398 78 G HA2 0.304 4.264 3.960 -0.000 0.000 0.246 78 G HA3 0.304 4.264 3.960 -0.000 0.000 0.246 78 G C 0.610 175.344 174.900 -0.276 0.000 1.289 78 G CA -0.350 44.404 45.100 -0.577 0.000 0.869 78 G HN 0.851 nan 8.290 nan 0.000 0.543 79 K N 1.436 121.673 120.400 -0.272 0.000 2.032 79 K HA -0.118 4.201 4.320 -0.000 0.000 0.209 79 K C 1.828 178.359 176.600 -0.114 0.000 1.048 79 K CA 1.489 57.693 56.287 -0.139 0.000 0.927 79 K CB 0.053 32.485 32.500 -0.114 0.000 0.712 79 K HN 0.443 nan 8.250 nan 0.000 0.441 80 N N -0.394 118.221 118.700 -0.142 0.000 2.409 80 N HA -0.057 4.683 4.740 -0.000 0.000 0.174 80 N C 1.665 177.131 175.510 -0.074 0.000 1.037 80 N CA 1.437 54.432 53.050 -0.092 0.000 0.898 80 N CB 0.472 38.907 38.487 -0.086 0.000 1.010 80 N HN 0.347 nan 8.380 nan 0.000 0.445 81 T N -4.284 110.214 114.554 -0.093 0.000 2.955 81 T HA 0.309 4.659 4.350 -0.000 0.000 0.251 81 T C 1.434 176.115 174.700 -0.031 0.000 1.002 81 T CA 0.794 62.863 62.100 -0.051 0.000 0.970 81 T CB 0.618 69.463 68.868 -0.038 0.000 1.091 81 T HN 0.173 nan 8.240 nan 0.000 0.495 82 G N 1.999 110.773 108.800 -0.043 0.000 2.184 82 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 82 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 82 G C 0.042 174.963 174.900 0.034 0.000 0.975 82 G CA 0.321 45.418 45.100 -0.006 0.000 0.642 82 G HN 0.688 nan 8.290 nan 0.000 0.536 83 K N 0.897 121.329 120.400 0.054 0.000 2.382 83 K HA 0.328 4.647 4.320 -0.000 0.000 0.275 83 K C 0.334 177.049 176.600 0.192 0.000 1.009 83 K CA 0.078 56.431 56.287 0.111 0.000 0.970 83 K CB 0.738 33.315 32.500 0.127 0.000 0.934 83 K HN 0.425 nan 8.250 nan 0.000 0.479 84 E N 2.540 122.817 120.200 0.128 0.000 2.231 84 E HA 0.314 4.664 4.350 -0.000 0.000 0.277 84 E C -0.380 176.244 176.600 0.040 0.000 0.999 84 E CA -0.558 55.907 56.400 0.109 0.000 0.827 84 E CB 1.087 30.825 29.700 0.063 0.000 1.101 84 E HN 0.430 nan 8.360 nan 0.000 0.393 85 I N -1.541 119.008 120.570 -0.035 0.000 2.785 85 I HA 0.668 4.838 4.170 -0.000 0.000 0.302 85 I C 0.051 176.071 176.117 -0.163 0.000 1.069 85 I CA -1.158 60.042 61.300 -0.166 0.000 1.045 85 I CB 2.030 39.794 38.000 -0.394 0.000 1.236 85 I HN 0.472 nan 8.210 nan 0.000 0.429 86 G N 3.979 112.675 108.800 -0.174 0.000 2.325 86 G HA2 0.566 4.526 3.960 -0.000 0.000 0.298 86 G HA3 0.566 4.526 3.960 -0.000 0.000 0.298 86 G C -0.401 174.321 174.900 -0.297 0.000 1.134 86 G CA -0.436 44.547 45.100 -0.195 0.000 0.876 86 G HN 0.914 nan 8.290 nan 0.000 0.452 87 V N 0.557 120.190 119.914 -0.467 0.000 3.102 87 V HA 1.090 5.210 4.120 -0.000 0.000 0.312 87 V C 0.270 175.857 176.094 -0.845 0.000 1.135 87 V CA -0.239 61.681 62.300 -0.633 0.000 1.022 87 V CB 1.614 32.993 31.823 -0.739 0.000 1.056 87 V HN 1.662 nan 8.190 nan 0.000 0.436 88 G N 0.578 108.947 108.800 -0.718 0.000 2.322 88 G HA2 0.499 4.459 3.960 -0.000 0.000 0.295 88 G HA3 0.499 4.459 3.960 -0.000 0.000 0.295 88 G C -1.860 172.914 174.900 -0.210 0.000 1.369 88 G CA -1.015 43.765 45.100 -0.532 0.000 0.821 88 G HN 0.928 nan 8.290 nan 0.000 0.536 89 L N 1.551 122.771 121.223 -0.005 0.000 2.456 89 L HA 0.412 4.751 4.340 -0.000 0.000 0.272 89 L C 1.695 178.563 176.870 -0.005 0.000 1.189 89 L CA 0.242 55.096 54.840 0.024 0.000 0.846 89 L CB 0.947 43.057 42.059 0.086 0.000 1.111 89 L HN 0.824 nan 8.230 nan 0.000 0.475 90 S N 1.060 116.754 115.700 -0.010 0.000 2.584 90 S HA 0.093 4.563 4.470 -0.000 0.000 0.270 90 S C 1.245 175.857 174.600 0.020 0.000 1.346 90 S CA -0.151 58.044 58.200 -0.009 0.000 1.018 90 S CB 0.763 63.957 63.200 -0.010 0.000 0.899 90 S HN 0.583 nan 8.310 nan 0.000 0.542 91 S N 1.255 116.963 115.700 0.013 0.000 2.382 91 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 91 S C 1.362 175.986 174.600 0.040 0.000 1.027 91 S CA 1.453 59.668 58.200 0.026 0.000 0.991 91 S CB -0.641 62.566 63.200 0.012 0.000 0.823 91 S HN 0.796 nan 8.310 nan 0.000 0.469 92 D N 1.389 121.809 120.400 0.033 0.000 2.097 92 D HA -0.031 4.609 4.640 -0.000 0.000 0.195 92 D C 2.189 178.532 176.300 0.071 0.000 0.989 92 D CA 1.052 55.078 54.000 0.042 0.000 0.827 92 D CB -0.544 40.274 40.800 0.030 0.000 0.966 92 D HN 0.255 nan 8.370 nan 0.000 0.456 93 S N 0.416 116.158 115.700 0.070 0.000 2.368 93 S HA -0.087 4.382 4.470 -0.000 0.000 0.225 93 S C 2.226 176.968 174.600 0.237 0.000 1.030 93 S CA 0.528 58.789 58.200 0.100 0.000 0.999 93 S CB -0.281 62.930 63.200 0.018 0.000 0.844 93 S HN 0.235 nan 8.310 nan 0.000 0.459 94 L N 0.939 122.279 121.223 0.196 0.000 2.079 94 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 94 L C 2.538 179.503 176.870 0.159 0.000 1.081 94 L CA 1.275 56.255 54.840 0.234 0.000 0.752 94 L CB -0.436 41.703 42.059 0.134 0.000 0.896 94 L HN 0.215 nan 8.230 nan 0.000 0.433 95 R N -0.197 120.368 120.500 0.107 0.000 2.280 95 R HA -0.054 4.285 4.340 -0.000 0.000 0.207 95 R C 1.963 178.300 176.300 0.061 0.000 1.043 95 R CA 0.482 56.618 56.100 0.059 0.000 1.006 95 R CB -0.094 30.231 30.300 0.042 0.000 0.885 95 R HN 0.385 nan 8.270 nan 0.000 0.467 96 R N 0.063 120.641 120.500 0.130 0.000 2.310 96 R HA 0.081 4.421 4.340 -0.000 0.000 0.202 96 R C 0.720 177.059 176.300 0.066 0.000 0.933 96 R CA -0.065 56.117 56.100 0.136 0.000 1.054 96 R CB 0.305 30.735 30.300 0.217 0.000 0.985 96 R HN -0.065 nan 8.270 nan 0.000 0.489 97 S N 0.925 116.554 115.700 -0.118 0.000 2.558 97 S HA -0.071 4.399 4.470 -0.000 0.000 0.288 97 S C 0.622 174.993 174.600 -0.382 0.000 1.318 97 S CA -0.354 57.434 58.200 -0.687 0.000 1.056 97 S CB 0.563 63.322 63.200 -0.734 0.000 0.853 97 S HN 0.136 nan 8.310 nan 0.000 0.505 98 D N 1.423 121.571 120.400 -0.420 0.000 2.194 98 D HA 0.120 4.759 4.640 -0.000 0.000 0.204 98 D C 0.654 176.832 176.300 -0.204 0.000 0.964 98 D CA 1.166 55.032 54.000 -0.224 0.000 0.846 98 D CB 0.124 40.824 40.800 -0.166 0.000 0.962 98 D HN 0.651 nan 8.370 nan 0.000 0.490 99 S N -2.221 113.309 115.700 -0.284 0.000 2.645 99 S HA 0.317 4.787 4.470 -0.000 0.000 0.268 99 S C -1.120 173.328 174.600 -0.252 0.000 1.110 99 S CA -0.967 57.105 58.200 -0.212 0.000 0.823 99 S CB 1.543 64.649 63.200 -0.156 0.000 1.091 99 S HN -0.154 nan 8.310 nan 0.000 0.466 100 T N 2.157 116.610 114.554 -0.168 0.000 2.770 100 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 100 T C -0.925 173.710 174.700 -0.109 0.000 0.988 100 T CA -0.585 61.434 62.100 -0.133 0.000 0.957 100 T CB 1.140 69.961 68.868 -0.077 0.000 0.930 100 T HN 0.540 nan 8.240 nan 0.000 0.443 101 E N 2.147 122.268 120.200 -0.133 0.000 2.264 101 E HA 0.522 4.871 4.350 -0.000 0.000 0.260 101 E C -0.439 176.191 176.600 0.051 0.000 0.961 101 E CA -0.912 55.423 56.400 -0.109 0.000 0.834 101 E CB 1.956 31.430 29.700 -0.377 0.000 1.230 101 E HN 0.406 nan 8.360 nan 0.000 0.412 102 K N 0.781 121.243 120.400 0.104 0.000 2.292 102 K HA 0.292 4.612 4.320 -0.000 0.000 0.257 102 K C -1.125 175.658 176.600 0.305 0.000 0.940 102 K CA -0.755 55.658 56.287 0.210 0.000 0.811 102 K CB 1.726 34.313 32.500 0.145 0.000 1.120 102 K HN 0.349 nan 8.250 nan 0.000 0.428 103 W N 4.919 126.322 121.300 0.172 0.000 2.296 103 W HA 0.231 4.890 4.660 -0.000 0.000 0.316 103 W C -0.447 176.144 176.519 0.120 0.000 1.022 103 W CA -1.135 56.276 57.345 0.111 0.000 1.324 103 W CB -0.153 29.335 29.460 0.047 0.000 1.227 103 W HN 0.661 nan 8.180 nan 0.000 0.409 104 N N 3.975 122.857 118.700 0.302 0.000 2.707 104 N HA -0.221 4.519 4.740 -0.000 0.000 0.253 104 N C 1.055 176.623 175.510 0.097 0.000 0.998 104 N CA 2.100 55.226 53.050 0.126 0.000 0.751 104 N CB -1.210 37.279 38.487 0.005 0.000 0.920 104 N HN 1.067 nan 8.380 nan 0.000 0.539 105 G N -2.915 105.964 108.800 0.133 0.000 2.199 105 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.254 105 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.254 105 G C 0.030 174.994 174.900 0.106 0.000 0.982 105 G CA 0.258 45.416 45.100 0.096 0.000 0.632 105 G HN 0.448 nan 8.290 nan 0.000 0.529 106 V N 2.297 122.315 119.914 0.173 0.000 2.407 106 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 106 V C 0.223 176.462 176.094 0.240 0.000 1.037 106 V CA -1.234 61.162 62.300 0.160 0.000 0.900 106 V CB 1.460 33.401 31.823 0.197 0.000 0.983 106 V HN 0.329 nan 8.190 nan 0.000 0.459 107 N N 3.832 122.573 118.700 0.068 0.000 2.483 107 N HA 0.180 4.920 4.740 -0.000 0.000 0.264 107 N C -1.070 174.423 175.510 -0.027 0.000 1.197 107 N CA 0.137 53.221 53.050 0.058 0.000 0.927 107 N CB 0.700 39.174 38.487 -0.023 0.000 1.065 107 N HN 0.638 nan 8.380 nan 0.000 0.461 108 W N 2.120 123.425 121.300 0.008 0.000 2.647 108 W HA 0.398 5.058 4.660 -0.000 0.000 0.328 108 W C 0.134 176.596 176.519 -0.094 0.000 1.018 108 W CA -0.537 56.808 57.345 0.001 0.000 1.245 108 W CB 0.797 30.271 29.460 0.024 0.000 1.356 108 W HN 0.155 nan 8.180 nan 0.000 0.443 109 M N 3.407 123.074 119.600 0.112 0.000 2.238 109 M HA 0.159 4.638 4.480 -0.000 0.000 0.350 109 M C 0.805 177.018 176.300 -0.145 0.000 1.321 109 M CA 0.713 55.975 55.300 -0.062 0.000 1.097 109 M CB 0.599 33.203 32.600 0.008 0.000 1.713 109 M HN 0.500 nan 8.290 nan 0.000 0.455 110 T N 0.774 115.038 114.554 -0.483 0.000 2.925 110 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 110 T C -0.770 173.389 174.700 -0.903 0.000 1.021 110 T CA -0.683 61.115 62.100 -0.503 0.000 1.042 110 T CB 1.225 69.821 68.868 -0.454 0.000 1.037 110 T HN 0.404 nan 8.240 nan 0.000 0.481 111 F N 0.034 119.653 119.950 -0.552 0.000 2.613 111 F HA 0.443 4.970 4.527 -0.001 0.000 0.310 111 F C 0.157 175.739 175.800 -0.363 0.000 1.085 111 F CA -1.389 56.308 58.000 -0.505 0.000 0.945 111 F CB 1.581 40.154 39.000 -0.711 0.000 1.298 111 F HN 0.462 nan 8.300 nan 0.000 0.455 112 N N 1.290 120.029 118.700 0.065 0.000 2.454 112 N HA 0.079 4.819 4.740 -0.000 0.000 0.260 112 N C -0.033 175.671 175.510 0.323 0.000 1.218 112 N CA 0.004 53.140 53.050 0.145 0.000 0.904 112 N CB 0.894 39.454 38.487 0.123 0.000 1.065 112 N HN 0.721 nan 8.380 nan 0.000 0.462 113 S N 1.991 117.902 115.700 0.352 0.000 2.596 113 S HA 0.092 4.562 4.470 -0.000 0.000 0.260 113 S C 0.401 175.129 174.600 0.214 0.000 1.336 113 S CA -0.646 57.778 58.200 0.374 0.000 0.993 113 S CB 0.405 63.748 63.200 0.239 0.000 0.923 113 S HN 0.605 nan 8.310 nan 0.000 0.567 114 N N 0.694 119.475 118.700 0.135 0.000 2.727 114 N HA -0.130 4.610 4.740 -0.000 0.000 0.251 114 N C -1.331 174.240 175.510 0.102 0.000 1.040 114 N CA 1.251 54.351 53.050 0.083 0.000 0.712 114 N CB -1.491 37.034 38.487 0.064 0.000 0.912 114 N HN 0.741 nan 8.380 nan 0.000 0.545 115 D N -1.060 119.418 120.400 0.131 0.000 2.570 115 D HA 0.538 5.177 4.640 -0.000 0.000 0.244 115 D C -0.061 176.300 176.300 0.101 0.000 1.178 115 D CA -0.120 53.965 54.000 0.140 0.000 0.881 115 D CB 1.508 42.450 40.800 0.236 0.000 1.453 115 D HN 0.157 nan 8.370 nan 0.000 0.447 116 T N -1.267 113.333 114.554 0.076 0.000 2.912 116 T HA 0.848 5.198 4.350 -0.000 0.000 0.288 116 T C -0.397 174.327 174.700 0.040 0.000 1.030 116 T CA -0.738 61.387 62.100 0.042 0.000 1.020 116 T CB 0.884 69.765 68.868 0.022 0.000 1.056 116 T HN 0.238 nan 8.240 nan 0.000 0.480 117 L N 1.090 122.318 121.223 0.009 0.000 2.350 117 L HA 0.599 4.939 4.340 -0.000 0.000 0.260 117 L C -0.820 176.039 176.870 -0.018 0.000 1.015 117 L CA -1.248 53.574 54.840 -0.031 0.000 0.821 117 L CB 2.247 44.231 42.059 -0.126 0.000 1.370 117 L HN 0.670 nan 8.230 nan 0.000 0.416 118 D N 2.138 122.527 120.400 -0.019 0.000 2.217 118 D HA 0.450 5.090 4.640 -0.000 0.000 0.243 118 D C -0.564 175.724 176.300 -0.020 0.000 1.054 118 D CA -0.292 53.700 54.000 -0.014 0.000 0.838 118 D CB 2.613 43.405 40.800 -0.013 0.000 1.162 118 D HN 0.071 nan 8.370 nan 0.000 0.472 119 I N 2.298 122.855 120.570 -0.021 0.000 2.359 119 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 119 I C 0.580 176.645 176.117 -0.087 0.000 0.987 119 I CA -0.866 60.402 61.300 -0.053 0.000 1.225 119 I CB 1.080 39.068 38.000 -0.020 0.000 1.366 119 I HN 0.121 nan 8.210 nan 0.000 0.466 120 V N 4.479 124.314 119.914 -0.133 0.000 3.141 120 V HA 0.591 4.710 4.120 -0.000 0.000 0.312 120 V C -0.309 175.676 176.094 -0.183 0.000 1.157 120 V CA -1.189 61.034 62.300 -0.128 0.000 1.041 120 V CB 2.196 33.964 31.823 -0.092 0.000 1.071 120 V HN 0.463 nan 8.190 nan 0.000 0.441 121 L N 3.188 124.315 121.223 -0.159 0.000 2.433 121 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 121 L C 1.055 177.837 176.870 -0.146 0.000 1.128 121 L CA 0.161 54.897 54.840 -0.174 0.000 0.875 121 L CB 0.849 42.819 42.059 -0.149 0.000 1.171 121 L HN 1.035 nan 8.230 nan 0.000 0.463 122 T N 0.429 114.885 114.554 -0.165 0.000 2.816 122 T HA 0.639 4.989 4.350 -0.000 0.000 0.282 122 T C 0.714 175.358 174.700 -0.092 0.000 0.993 122 T CA 0.033 62.059 62.100 -0.125 0.000 0.994 122 T CB 1.712 70.498 68.868 -0.136 0.000 1.025 122 T HN 0.959 nan 8.240 nan 0.000 0.529 123 G N 1.755 110.515 108.800 -0.067 0.000 2.645 123 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.246 123 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.246 123 G C -2.600 172.272 174.900 -0.047 0.000 1.322 123 G CA -0.526 44.544 45.100 -0.051 0.000 0.898 123 G HN 0.916 nan 8.290 nan 0.000 0.573 124 P HA 0.505 nan 4.420 nan 0.000 0.274 124 P C 0.445 177.719 177.300 -0.042 0.000 1.260 124 P CA 0.399 63.478 63.100 -0.035 0.000 0.793 124 P CB 0.048 31.731 31.700 -0.028 0.000 1.048 125 A N 1.001 123.799 122.820 -0.037 0.000 2.584 125 A HA -0.042 4.278 4.320 -0.000 0.000 0.239 125 A C 0.111 177.668 177.584 -0.045 0.000 1.043 125 A CA 0.544 52.557 52.037 -0.040 0.000 0.756 125 A CB -0.770 18.211 19.000 -0.031 0.000 0.963 125 A HN 0.473 nan 8.150 nan 0.000 0.511 126 Q N 1.327 121.093 119.800 -0.057 0.000 2.274 126 Q HA 0.259 4.599 4.340 -0.000 0.000 0.260 126 Q C -0.465 175.504 176.000 -0.052 0.000 0.974 126 Q CA -0.868 54.898 55.803 -0.061 0.000 0.876 126 Q CB 1.517 30.200 28.738 -0.092 0.000 1.297 126 Q HN 0.772 nan 8.270 nan 0.000 0.446 127 N N 2.021 120.698 118.700 -0.039 0.000 2.439 127 N HA 0.199 4.939 4.740 -0.000 0.000 0.249 127 N C -1.538 173.958 175.510 -0.024 0.000 1.003 127 N CA -0.069 52.965 53.050 -0.026 0.000 0.942 127 N CB 1.007 39.486 38.487 -0.013 0.000 1.115 127 N HN 0.263 nan 8.380 nan 0.000 0.505 128 V N 3.127 123.026 119.914 -0.025 0.000 2.370 128 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 128 V C 0.593 176.718 176.094 0.052 0.000 1.023 128 V CA -0.689 61.599 62.300 -0.019 0.000 0.857 128 V CB 1.434 33.208 31.823 -0.082 0.000 0.985 128 V HN 0.537 nan 8.190 nan 0.000 0.443 129 T N 4.452 119.075 114.554 0.114 0.000 2.901 129 T HA 0.390 4.740 4.350 -0.000 0.000 0.301 129 T C 0.612 175.413 174.700 0.168 0.000 1.012 129 T CA 0.021 62.193 62.100 0.120 0.000 1.135 129 T CB 1.014 69.948 68.868 0.109 0.000 0.936 129 T HN 0.972 nan 8.240 nan 0.000 0.539 130 A N 3.493 126.371 122.820 0.096 0.000 2.545 130 A HA 0.417 4.737 4.320 -0.000 0.000 0.253 130 A C 0.459 178.070 177.584 0.045 0.000 1.074 130 A CA 0.117 52.204 52.037 0.084 0.000 0.760 130 A CB -0.144 18.881 19.000 0.041 0.000 1.005 130 A HN 0.869 nan 8.150 nan 0.000 0.506 131 D N -0.101 120.321 120.400 0.037 0.000 2.808 131 D HA 0.329 4.969 4.640 -0.000 0.000 0.294 131 D C -1.214 174.978 176.300 -0.180 0.000 1.278 131 D CA -0.208 53.686 54.000 -0.176 0.000 0.756 131 D CB 1.008 41.523 40.800 -0.475 0.000 1.271 131 D HN 0.343 nan 8.370 nan 0.000 0.425 132 T N 1.555 115.932 114.554 -0.294 0.000 2.771 132 T HA 0.551 4.901 4.350 -0.000 0.000 0.281 132 T C -0.906 173.613 174.700 -0.302 0.000 0.982 132 T CA -0.209 61.801 62.100 -0.150 0.000 0.978 132 T CB 0.259 69.080 68.868 -0.079 0.000 0.930 132 T HN 0.125 nan 8.240 nan 0.000 0.447 133 Y N 4.148 124.456 120.300 0.014 0.000 2.328 133 Y HA 0.392 4.942 4.550 0.000 0.000 0.333 133 Y C -1.955 173.967 175.900 0.037 0.000 0.958 133 Y CA -2.539 55.574 58.100 0.021 0.000 1.167 133 Y CB 1.260 39.726 38.460 0.009 0.000 1.151 133 Y HN 0.446 nan 8.280 nan 0.000 0.470 134 P HA 0.357 nan 4.420 nan 0.000 0.279 134 P C -0.750 176.661 177.300 0.185 0.000 1.239 134 P CA -0.230 62.951 63.100 0.136 0.000 0.789 134 P CB 1.522 33.278 31.700 0.092 0.000 0.933 135 I N -1.410 119.269 120.570 0.182 0.000 2.608 135 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 135 I C -0.872 175.359 176.117 0.190 0.000 1.049 135 I CA -0.601 60.857 61.300 0.263 0.000 1.063 135 I CB 2.586 40.772 38.000 0.310 0.000 1.248 135 I HN 0.055 nan 8.210 nan 0.000 0.424 136 T N 6.562 121.214 114.554 0.163 0.000 2.848 136 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 136 T C -0.482 174.184 174.700 -0.058 0.000 0.995 136 T CA -0.513 61.612 62.100 0.043 0.000 0.970 136 T CB 1.608 70.476 68.868 0.001 0.000 0.976 136 T HN 0.439 nan 8.240 nan 0.000 0.441 137 L N 2.151 123.357 121.223 -0.027 0.000 2.341 137 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 137 L C -0.790 176.081 176.870 0.003 0.000 1.009 137 L CA -1.147 53.654 54.840 -0.066 0.000 0.819 137 L CB 2.090 44.171 42.059 0.035 0.000 1.323 137 L HN 0.473 nan 8.230 nan 0.000 0.425 138 D N 1.201 121.631 120.400 0.050 0.000 2.278 138 D HA 0.552 5.192 4.640 -0.000 0.000 0.245 138 D C -0.886 175.609 176.300 0.324 0.000 1.052 138 D CA -0.089 54.027 54.000 0.193 0.000 0.834 138 D CB 2.655 43.636 40.800 0.301 0.000 1.194 138 D HN 0.000 nan 8.370 nan 0.000 0.481 139 V N 2.305 122.366 119.914 0.245 0.000 2.604 139 V HA 0.598 4.718 4.120 -0.000 0.000 0.305 139 V C -0.369 175.810 176.094 0.142 0.000 1.043 139 V CA -0.847 61.601 62.300 0.247 0.000 0.888 139 V CB 2.267 34.139 31.823 0.082 0.000 0.995 139 V HN 0.301 nan 8.190 nan 0.000 0.429 140 V N 3.242 123.206 119.914 0.083 0.000 2.841 140 V HA 0.874 4.993 4.120 -0.000 0.000 0.310 140 V C 0.426 176.486 176.094 -0.057 0.000 1.090 140 V CA -0.023 62.209 62.300 -0.115 0.000 0.930 140 V CB 2.172 33.712 31.823 -0.472 0.000 1.014 140 V HN 1.021 nan 8.190 nan 0.000 0.425 141 G N 3.785 112.538 108.800 -0.079 0.000 2.483 141 G HA2 0.406 4.366 3.960 -0.000 0.000 0.248 141 G HA3 0.406 4.366 3.960 -0.000 0.000 0.248 141 G C -1.466 173.397 174.900 -0.061 0.000 1.248 141 G CA 0.074 45.163 45.100 -0.019 0.000 0.838 141 G HN 0.942 nan 8.290 nan 0.000 0.566 142 Y N 0.732 120.954 120.300 -0.130 0.000 2.373 142 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 142 Y C -0.413 175.416 175.900 -0.118 0.000 0.979 142 Y CA -1.130 56.862 58.100 -0.181 0.000 1.080 142 Y CB 2.471 40.830 38.460 -0.168 0.000 1.190 142 Y HN 0.473 nan 8.280 nan 0.000 0.446 143 Q N 7.880 127.217 119.800 -0.771 0.000 2.368 143 Q HA 0.472 4.812 4.340 -0.000 0.000 0.263 143 Q C -2.397 173.082 176.000 -0.869 0.000 1.009 143 Q CA -2.208 53.240 55.803 -0.590 0.000 0.818 143 Q CB 1.162 29.695 28.738 -0.342 0.000 1.239 143 Q HN 0.477 nan 8.270 nan 0.000 0.464 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 144 P CB 0.000 31.703 31.700 0.005 0.000 0.726