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 3eti_1_G DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVMN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.286 176.300 -0.023 0.000 2.045 34 D CA 0.000 54.009 54.000 0.015 0.000 0.868 34 D CB 0.000 40.827 40.800 0.046 0.000 0.688 35 L N 0.821 121.992 121.223 -0.087 0.000 2.056 35 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 35 L C 0.449 177.236 176.870 -0.138 0.000 1.078 35 L CA 1.727 56.453 54.840 -0.190 0.000 0.749 35 L CB 0.103 41.877 42.059 -0.474 0.000 0.901 35 L HN 0.418 nan 8.230 nan 0.000 0.433 36 I N 1.548 122.069 120.570 -0.081 0.000 2.330 36 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 36 I C -0.553 175.688 176.117 0.206 0.000 1.001 36 I CA -0.320 61.007 61.300 0.045 0.000 1.193 36 I CB 0.874 38.898 38.000 0.040 0.000 1.345 36 I HN 0.015 nan 8.210 nan 0.000 0.461 37 L N 7.692 129.031 121.223 0.194 0.000 2.334 37 L HA 0.542 4.881 4.340 -0.000 0.000 0.273 37 L C -2.167 174.713 176.870 0.017 0.000 1.013 37 L CA -1.857 53.068 54.840 0.141 0.000 0.816 37 L CB 1.931 44.022 42.059 0.052 0.000 1.278 37 L HN 0.327 nan 8.230 nan 0.000 0.431 38 P HA 0.063 nan 4.420 nan 0.000 0.271 38 P C 0.068 177.192 177.300 -0.293 0.000 1.218 38 P CA -0.192 62.435 63.100 -0.789 0.000 0.780 38 P CB 0.344 31.531 31.700 -0.855 0.000 0.901 39 F N -0.338 119.557 119.950 -0.091 0.000 2.789 39 F HA 0.390 4.917 4.527 -0.000 0.000 0.300 39 F C 0.163 176.022 175.800 0.097 0.000 1.132 39 F CA -0.345 57.669 58.000 0.023 0.000 1.404 39 F CB -0.201 38.843 39.000 0.073 0.000 1.114 39 F HN 0.163 nan 8.300 nan 0.000 0.584 40 Y N 0.774 120.857 120.300 -0.361 0.000 2.641 40 Y HA 0.489 5.039 4.550 -0.000 0.000 0.333 40 Y C -1.549 174.225 175.900 -0.210 0.000 1.174 40 Y CA -2.017 55.945 58.100 -0.229 0.000 1.057 40 Y CB 1.327 39.658 38.460 -0.216 0.000 1.322 40 Y HN -0.103 nan 8.280 nan 0.000 0.457 41 K N 2.996 123.052 120.400 -0.573 0.000 2.619 41 K HA 0.808 5.128 4.320 -0.000 0.000 0.251 41 K C -2.057 174.347 176.600 -0.328 0.000 0.987 41 K CA -0.548 55.570 56.287 -0.282 0.000 0.844 41 K CB 1.436 33.745 32.500 -0.317 0.000 1.237 41 K HN 0.702 nan 8.250 nan 0.000 0.447 42 A N 3.682 126.497 122.820 -0.009 0.000 2.399 42 A HA 0.686 5.006 4.320 -0.000 0.000 0.327 42 A C 0.593 178.196 177.584 0.031 0.000 1.367 42 A CA 0.233 52.274 52.037 0.007 0.000 0.842 42 A CB 0.298 19.357 19.000 0.098 0.000 1.142 42 A HN 1.082 nan 8.150 nan 0.000 0.495 43 G N 2.404 111.193 108.800 -0.018 0.000 2.556 43 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.283 43 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.283 43 G C 0.827 175.711 174.900 -0.026 0.000 1.177 43 G CA 0.452 45.547 45.100 -0.007 0.000 0.978 43 G HN 0.691 nan 8.290 nan 0.000 0.554 44 K N 0.242 120.632 120.400 -0.016 0.000 2.525 44 K HA 0.231 4.551 4.320 -0.000 0.000 0.192 44 K C 0.816 177.384 176.600 -0.053 0.000 1.029 44 K CA 0.481 56.751 56.287 -0.029 0.000 1.029 44 K CB 0.347 32.836 32.500 -0.019 0.000 0.814 44 K HN 0.337 nan 8.250 nan 0.000 0.503 45 V N 2.340 122.219 119.914 -0.058 0.000 2.364 45 V HA 0.116 4.236 4.120 -0.000 0.000 0.272 45 V C 0.082 176.040 176.094 -0.226 0.000 1.036 45 V CA -0.441 61.764 62.300 -0.158 0.000 0.880 45 V CB 1.226 32.967 31.823 -0.137 0.000 0.991 45 V HN 0.043 nan 8.190 nan 0.000 0.460 46 S N 5.140 120.660 115.700 -0.300 0.000 2.509 46 S HA 0.766 5.235 4.470 -0.000 0.000 0.297 46 S C -0.755 173.516 174.600 -0.549 0.000 1.118 46 S CA -0.378 57.629 58.200 -0.321 0.000 1.074 46 S CB 1.129 64.204 63.200 -0.209 0.000 1.038 46 S HN 0.447 nan 8.310 nan 0.000 0.498 47 F N 1.807 121.430 119.950 -0.544 0.000 2.482 47 F HA 0.561 5.088 4.527 -0.000 0.000 0.331 47 F C -0.435 174.778 175.800 -0.978 0.000 1.115 47 F CA -0.674 56.945 58.000 -0.634 0.000 0.955 47 F CB 1.080 39.560 39.000 -0.867 0.000 1.136 47 F HN 0.498 nan 8.300 nan 0.000 0.452 48 Y N 0.919 121.166 120.300 -0.088 0.000 2.570 48 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 48 Y C -0.506 175.676 175.900 0.470 0.000 1.014 48 Y CA -1.015 57.172 58.100 0.146 0.000 1.063 48 Y CB 2.150 40.694 38.460 0.140 0.000 1.272 48 Y HN 0.437 nan 8.280 nan 0.000 0.477 49 Q N 1.258 121.461 119.800 0.672 0.000 2.321 49 Q HA 0.714 5.054 4.340 -0.000 0.000 0.270 49 Q C -0.961 175.268 176.000 0.381 0.000 1.032 49 Q CA -0.581 55.536 55.803 0.524 0.000 0.784 49 Q CB 1.998 30.972 28.738 0.394 0.000 1.264 49 Q HN 0.975 nan 8.270 nan 0.000 0.448 50 G N 2.404 111.422 108.800 0.363 0.000 2.338 50 G HA2 0.124 4.084 3.960 -0.000 0.000 0.295 50 G HA3 0.124 4.084 3.960 -0.000 0.000 0.295 50 G C -1.689 173.349 174.900 0.229 0.000 1.461 50 G CA -0.898 44.345 45.100 0.239 0.000 0.817 50 G HN 0.572 nan 8.290 nan 0.000 0.556 51 D N -0.013 120.434 120.400 0.079 0.000 2.443 51 D HA 0.158 4.798 4.640 -0.000 0.000 0.239 51 D C 1.552 177.829 176.300 -0.040 0.000 1.136 51 D CA -0.447 53.529 54.000 -0.039 0.000 0.879 51 D CB 1.808 42.573 40.800 -0.058 0.000 1.195 51 D HN 0.232 nan 8.370 nan 0.000 0.443 52 L N 3.000 124.176 121.223 -0.078 0.000 2.017 52 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 52 L C 1.789 178.467 176.870 -0.319 0.000 1.073 52 L CA 1.831 56.510 54.840 -0.268 0.000 0.745 52 L CB -0.596 41.330 42.059 -0.221 0.000 0.894 52 L HN 0.471 nan 8.230 nan 0.000 0.432 53 D N -1.147 119.127 120.400 -0.209 0.000 2.144 53 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 53 D C 1.984 178.226 176.300 -0.097 0.000 0.984 53 D CA 1.774 55.669 54.000 -0.176 0.000 0.834 53 D CB -0.967 39.908 40.800 0.124 0.000 0.955 53 D HN 0.281 nan 8.370 nan 0.000 0.465 54 V N 0.923 120.826 119.914 -0.018 0.000 2.343 54 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 54 V C 2.872 179.026 176.094 0.099 0.000 1.051 54 V CA 1.272 63.638 62.300 0.111 0.000 1.036 54 V CB -0.597 31.320 31.823 0.157 0.000 0.654 54 V HN 0.206 nan 8.190 nan 0.000 0.451 55 L N -0.715 120.474 121.223 -0.057 0.000 2.046 55 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 55 L C 2.376 179.124 176.870 -0.203 0.000 1.077 55 L CA 1.650 56.404 54.840 -0.143 0.000 0.747 55 L CB -0.545 41.347 42.059 -0.278 0.000 0.896 55 L HN 0.263 nan 8.230 nan 0.000 0.432 56 I N 0.058 120.443 120.570 -0.307 0.000 2.127 56 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 56 I C 2.363 178.358 176.117 -0.204 0.000 1.075 56 I CA 1.654 62.756 61.300 -0.331 0.000 1.334 56 I CB -0.473 37.135 38.000 -0.654 0.000 1.040 56 I HN 0.326 nan 8.210 nan 0.000 0.405 57 N N 0.830 119.411 118.700 -0.199 0.000 2.061 57 N HA -0.230 4.510 4.740 -0.000 0.000 0.193 57 N C 1.633 176.909 175.510 -0.391 0.000 1.030 57 N CA 2.070 54.937 53.050 -0.305 0.000 0.856 57 N CB -0.173 38.003 38.487 -0.518 0.000 1.023 57 N HN 0.213 nan 8.380 nan 0.000 0.424 58 F N -0.493 119.416 119.950 -0.069 0.000 2.446 58 F HA 0.291 4.818 4.527 -0.000 0.000 0.292 58 F C 1.732 177.475 175.800 -0.095 0.000 1.096 58 F CA 0.214 58.175 58.000 -0.064 0.000 1.438 58 F CB -0.029 38.940 39.000 -0.052 0.000 1.107 58 F HN -0.003 nan 8.300 nan 0.000 0.546 59 L N -0.460 120.758 121.223 -0.008 0.000 2.446 59 L HA 0.043 4.383 4.340 -0.000 0.000 0.219 59 L C 0.160 176.990 176.870 -0.067 0.000 1.116 59 L CA 0.439 55.224 54.840 -0.091 0.000 0.844 59 L CB -0.605 41.303 42.059 -0.252 0.000 0.970 59 L HN 0.119 nan 8.230 nan 0.000 0.457 60 E N -0.612 119.547 120.200 -0.068 0.000 2.320 60 E HA -0.156 4.194 4.350 -0.000 0.000 0.234 60 E C -2.159 174.421 176.600 -0.033 0.000 1.183 60 E CA -0.321 56.053 56.400 -0.043 0.000 0.713 60 E CB -1.361 28.328 29.700 -0.018 0.000 1.226 60 E HN 0.363 nan 8.360 nan 0.000 0.382 61 P HA 0.034 nan 4.420 nan 0.000 0.274 61 P C 0.141 177.438 177.300 -0.006 0.000 1.231 61 P CA -0.065 63.011 63.100 -0.038 0.000 0.790 61 P CB 0.758 32.419 31.700 -0.066 0.000 0.951 62 D N -0.052 120.351 120.400 0.005 0.000 2.213 62 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 62 D C 0.280 176.576 176.300 -0.007 0.000 0.961 62 D CA 1.136 55.143 54.000 0.011 0.000 0.853 62 D CB 0.365 41.168 40.800 0.005 0.000 0.967 62 D HN 0.101 nan 8.370 nan 0.000 0.496 63 V N 1.822 121.728 119.914 -0.014 0.000 2.577 63 V HA 0.269 4.389 4.120 -0.000 0.000 0.303 63 V C -0.866 175.214 176.094 -0.022 0.000 1.042 63 V CA -0.902 61.387 62.300 -0.018 0.000 0.872 63 V CB 2.649 34.462 31.823 -0.016 0.000 0.998 63 V HN -0.079 nan 8.190 nan 0.000 0.423 64 L N 6.279 127.484 121.223 -0.030 0.000 2.313 64 L HA 0.687 5.027 4.340 -0.000 0.000 0.283 64 L C -0.360 176.495 176.870 -0.025 0.000 1.013 64 L CA -0.123 54.699 54.840 -0.029 0.000 0.816 64 L CB 1.889 43.908 42.059 -0.067 0.000 1.236 64 L HN 0.448 nan 8.230 nan 0.000 0.419 65 V N 4.889 124.809 119.914 0.010 0.000 2.461 65 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 65 V C 0.150 176.230 176.094 -0.023 0.000 1.047 65 V CA -0.572 61.711 62.300 -0.027 0.000 0.955 65 V CB 1.131 32.936 31.823 -0.031 0.000 0.988 65 V HN 0.837 nan 8.190 nan 0.000 0.471 66 N N 3.571 122.223 118.700 -0.080 0.000 2.456 66 N HA 0.465 5.205 4.740 -0.000 0.000 0.288 66 N C -0.070 175.388 175.510 -0.086 0.000 1.059 66 N CA -0.376 52.630 53.050 -0.074 0.000 0.946 66 N CB 1.695 40.107 38.487 -0.125 0.000 1.150 66 N HN 0.795 nan 8.380 nan 0.000 0.479 67 A N 2.587 125.358 122.820 -0.082 0.000 2.915 67 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 67 A C 0.262 177.777 177.584 -0.114 0.000 1.632 67 A CA -0.477 51.474 52.037 -0.142 0.000 1.337 67 A CB -1.081 17.799 19.000 -0.200 0.000 1.111 67 A HN 0.753 nan 8.150 nan 0.000 0.569 68 A N 2.814 125.597 122.820 -0.062 0.000 2.264 68 A HA 0.642 4.962 4.320 -0.000 0.000 0.304 68 A C 0.293 177.909 177.584 0.054 0.000 1.100 68 A CA -0.531 51.515 52.037 0.014 0.000 0.839 68 A CB 0.327 19.335 19.000 0.014 0.000 1.121 68 A HN 0.937 nan 8.150 nan 0.000 0.496 69 N N -0.653 118.097 118.700 0.083 0.000 2.459 69 N HA 0.484 5.224 4.740 -0.000 0.000 0.288 69 N C 0.926 176.488 175.510 0.087 0.000 1.186 69 N CA -0.103 53.059 53.050 0.187 0.000 0.917 69 N CB 0.901 39.507 38.487 0.198 0.000 1.219 69 N HN 0.463 nan 8.380 nan 0.000 0.525 70 G N -0.693 108.158 108.800 0.085 0.000 2.462 70 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.220 70 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.220 70 G C 0.528 175.452 174.900 0.041 0.000 1.121 70 G CA 0.651 45.779 45.100 0.047 0.000 0.758 70 G HN 0.686 nan 8.290 nan 0.000 0.559 71 D N 0.123 120.538 120.400 0.026 0.000 2.340 71 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 71 D C 1.472 177.755 176.300 -0.028 0.000 1.039 71 D CA -0.082 53.926 54.000 0.014 0.000 0.866 71 D CB 0.125 40.929 40.800 0.006 0.000 0.913 71 D HN 0.259 nan 8.370 nan 0.000 0.523 72 L N 0.065 121.239 121.223 -0.082 0.000 3.843 72 L HA -0.277 4.062 4.340 -0.000 0.000 0.411 72 L C 0.294 176.844 176.870 -0.533 0.000 1.205 72 L CA 0.261 54.934 54.840 -0.279 0.000 0.945 72 L CB -1.395 40.612 42.059 -0.086 0.000 1.929 72 L HN -0.050 nan 8.230 nan 0.000 0.934 73 R N 0.576 120.892 120.500 -0.306 0.000 2.196 73 R HA 0.221 4.561 4.340 -0.000 0.000 0.340 73 R C 0.411 176.575 176.300 -0.227 0.000 1.043 73 R CA -0.453 55.505 56.100 -0.237 0.000 0.883 73 R CB 0.417 30.672 30.300 -0.075 0.000 1.078 73 R HN 0.090 nan 8.270 nan 0.000 0.462 74 H N 4.108 123.203 119.070 0.042 0.000 3.045 74 H HA 0.082 4.638 4.556 -0.000 0.000 0.254 74 H C 0.098 175.445 175.328 0.031 0.000 1.747 74 H CA -0.102 55.965 56.048 0.031 0.000 1.444 74 H CB -0.437 29.347 29.762 0.036 0.000 1.778 74 H HN 0.257 nan 8.280 nan 0.000 0.544 75 V N -0.695 119.277 119.914 0.096 0.000 2.732 75 V HA 0.955 5.075 4.120 -0.000 0.000 0.310 75 V C 0.674 176.803 176.094 0.059 0.000 1.053 75 V CA -0.061 62.281 62.300 0.070 0.000 0.957 75 V CB 1.696 33.547 31.823 0.047 0.000 1.018 75 V HN 0.808 nan 8.190 nan 0.000 0.452 76 G N 2.037 110.871 108.800 0.057 0.000 2.603 76 G HA2 0.257 4.217 3.960 -0.000 0.000 0.686 76 G HA3 0.257 4.217 3.960 -0.000 0.000 0.686 76 G C 0.475 175.431 174.900 0.093 0.000 1.286 76 G CA -0.153 44.980 45.100 0.055 0.000 0.871 76 G HN 1.790 nan 8.290 nan 0.000 0.568 77 G N -1.266 107.616 108.800 0.136 0.000 2.534 77 G HA2 0.250 4.210 3.960 -0.000 0.000 0.217 77 G HA3 0.250 4.210 3.960 -0.000 0.000 0.217 77 G C 1.602 176.702 174.900 0.334 0.000 1.128 77 G CA 2.313 47.555 45.100 0.237 0.000 0.784 77 G HN 1.183 nan 8.290 nan 0.000 0.542 78 V N 0.811 120.864 119.914 0.231 0.000 2.391 78 V HA 0.142 4.262 4.120 -0.000 0.000 0.237 78 V C 3.150 179.322 176.094 0.129 0.000 1.046 78 V CA 1.521 63.953 62.300 0.220 0.000 1.053 78 V CB -0.550 31.347 31.823 0.124 0.000 0.704 78 V HN 0.361 nan 8.190 nan 0.000 0.475 79 A N 0.867 123.739 122.820 0.087 0.000 1.902 79 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 79 A C 2.364 179.999 177.584 0.084 0.000 1.181 79 A CA 2.250 54.335 52.037 0.080 0.000 0.623 79 A CB -0.612 18.485 19.000 0.162 0.000 0.818 79 A HN 0.546 nan 8.150 nan 0.000 0.443 80 R N -0.284 120.277 120.500 0.102 0.000 2.092 80 R HA -0.000 4.339 4.340 -0.000 0.000 0.231 80 R C 2.156 178.502 176.300 0.077 0.000 1.119 80 R CA 1.504 57.660 56.100 0.093 0.000 0.970 80 R CB -0.478 29.871 30.300 0.081 0.000 0.864 80 R HN 0.350 nan 8.270 nan 0.000 0.440 81 A N 1.494 124.362 122.820 0.080 0.000 1.898 81 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 81 A C 2.205 179.833 177.584 0.074 0.000 1.181 81 A CA 1.218 53.297 52.037 0.071 0.000 0.620 81 A CB -0.405 18.635 19.000 0.066 0.000 0.819 81 A HN 0.364 nan 8.150 nan 0.000 0.442 82 I N -0.341 120.255 120.570 0.044 0.000 2.226 82 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 82 I C 2.284 178.442 176.117 0.069 0.000 1.100 82 I CA 1.688 63.004 61.300 0.028 0.000 1.374 82 I CB -0.421 37.555 38.000 -0.040 0.000 1.057 82 I HN 0.278 nan 8.210 nan 0.000 0.413 83 D N 0.857 121.272 120.400 0.025 0.000 2.104 83 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 83 D C 2.233 178.573 176.300 0.067 0.000 0.994 83 D CA 1.252 55.268 54.000 0.028 0.000 0.830 83 D CB -0.013 40.816 40.800 0.049 0.000 0.959 83 D HN 0.060 nan 8.370 nan 0.000 0.452 84 V N 0.258 120.220 119.914 0.080 0.000 2.343 84 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 84 V C 2.272 178.418 176.094 0.086 0.000 1.051 84 V CA 1.483 63.825 62.300 0.070 0.000 1.036 84 V CB -0.665 31.197 31.823 0.066 0.000 0.654 84 V HN 0.200 nan 8.190 nan 0.000 0.451 85 F N 1.884 121.819 119.950 -0.025 0.000 2.202 85 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 85 F C 2.337 178.119 175.800 -0.030 0.000 1.082 85 F CA 1.839 59.819 58.000 -0.034 0.000 1.313 85 F CB -0.231 38.741 39.000 -0.045 0.000 1.024 85 F HN 0.311 nan 8.300 nan 0.000 0.495 86 T N -2.627 111.995 114.554 0.114 0.000 3.188 86 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 86 T C 1.434 176.122 174.700 -0.019 0.000 1.077 86 T CA 0.306 62.426 62.100 0.032 0.000 0.967 86 T CB -0.519 68.398 68.868 0.081 0.000 1.006 86 T HN 0.580 nan 8.240 nan 0.000 0.552 87 G N 0.737 109.514 108.800 -0.038 0.000 2.225 87 G HA2 0.052 4.012 3.960 -0.000 0.000 0.267 87 G HA3 0.052 4.012 3.960 -0.000 0.000 0.267 87 G C 1.081 175.981 174.900 0.001 0.000 1.024 87 G CA 0.340 45.420 45.100 -0.033 0.000 0.784 87 G HN 1.838 nan 8.290 nan 0.000 0.507 88 G N -1.162 107.652 108.800 0.023 0.000 2.176 88 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 88 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 88 G C 1.122 176.052 174.900 0.050 0.000 0.979 88 G CA 1.337 46.462 45.100 0.042 0.000 0.641 88 G HN 0.890 nan 8.290 nan 0.000 0.530 89 K N -0.664 119.760 120.400 0.039 0.000 2.148 89 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 89 K C 2.466 179.111 176.600 0.075 0.000 1.050 89 K CA 1.302 57.616 56.287 0.045 0.000 0.942 89 K CB -0.123 32.396 32.500 0.032 0.000 0.724 89 K HN 0.388 nan 8.250 nan 0.000 0.446 90 L N 1.346 122.611 121.223 0.070 0.000 2.017 90 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 90 L C 1.993 178.966 176.870 0.170 0.000 1.073 90 L CA 1.977 56.863 54.840 0.077 0.000 0.745 90 L CB -0.859 41.140 42.059 -0.100 0.000 0.894 90 L HN 0.051 nan 8.230 nan 0.000 0.432 91 T N -0.306 114.358 114.554 0.183 0.000 2.746 91 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 91 T C 1.908 176.717 174.700 0.182 0.000 1.039 91 T CA 1.633 63.893 62.100 0.267 0.000 1.142 91 T CB -0.153 68.843 68.868 0.214 0.000 0.866 91 T HN 0.339 nan 8.240 nan 0.000 0.444 92 K N 0.560 121.029 120.400 0.115 0.000 2.063 92 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 92 K C 2.567 179.199 176.600 0.054 0.000 1.048 92 K CA 0.928 57.258 56.287 0.072 0.000 0.928 92 K CB -0.062 32.464 32.500 0.042 0.000 0.713 92 K HN 0.126 nan 8.250 nan 0.000 0.442 93 R N 0.369 120.897 120.500 0.047 0.000 2.115 93 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 93 R C 2.306 178.573 176.300 -0.054 0.000 1.111 93 R CA 0.934 56.985 56.100 -0.082 0.000 0.976 93 R CB -0.525 29.677 30.300 -0.165 0.000 0.870 93 R HN 0.116 nan 8.270 nan 0.000 0.445 94 S N 1.101 116.948 115.700 0.244 0.000 2.368 94 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 94 S C 1.754 176.512 174.600 0.263 0.000 1.029 94 S CA 0.949 59.399 58.200 0.417 0.000 0.988 94 S CB 0.050 63.556 63.200 0.510 0.000 0.838 94 S HN 0.157 nan 8.310 nan 0.000 0.462 95 K N 1.660 122.158 120.400 0.164 0.000 2.097 95 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 95 K C 1.971 178.615 176.600 0.075 0.000 1.049 95 K CA 1.126 57.478 56.287 0.107 0.000 0.933 95 K CB -0.500 32.044 32.500 0.074 0.000 0.717 95 K HN 0.509 nan 8.250 nan 0.000 0.442 96 E N -0.219 120.008 120.200 0.045 0.000 2.051 96 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 96 E C 1.977 178.578 176.600 0.002 0.000 0.991 96 E CA 1.132 57.532 56.400 -0.000 0.000 0.799 96 E CB -0.344 29.331 29.700 -0.041 0.000 0.748 96 E HN 0.293 nan 8.360 nan 0.000 0.449 97 Y N 1.547 121.785 120.300 -0.102 0.000 2.114 97 Y HA -0.241 4.308 4.550 -0.000 0.000 0.282 97 Y C 1.888 177.794 175.900 0.011 0.000 1.165 97 Y CA 1.575 59.630 58.100 -0.075 0.000 1.148 97 Y CB -0.249 38.197 38.460 -0.023 0.000 0.972 97 Y HN -0.042 nan 8.280 nan 0.000 0.504 98 L N 0.196 121.455 121.223 0.062 0.000 2.456 98 L HA -0.164 4.176 4.340 -0.000 0.000 0.224 98 L C 2.100 178.921 176.870 -0.083 0.000 1.148 98 L CA 1.073 55.901 54.840 -0.019 0.000 0.825 98 L CB -0.425 41.703 42.059 0.115 0.000 0.937 98 L HN 0.200 nan 8.230 nan 0.000 0.450 99 K N -0.322 120.031 120.400 -0.079 0.000 2.365 99 K HA -0.040 4.280 4.320 -0.000 0.000 0.199 99 K C 1.442 177.980 176.600 -0.103 0.000 1.045 99 K CA 1.271 57.516 56.287 -0.070 0.000 0.962 99 K CB 0.151 32.622 32.500 -0.048 0.000 0.759 99 K HN 0.324 nan 8.250 nan 0.000 0.469 100 S N -1.468 114.127 115.700 -0.174 0.000 3.067 100 S HA 0.225 4.695 4.470 -0.000 0.000 0.253 100 S C -0.373 174.081 174.600 -0.242 0.000 0.942 100 S CA -0.815 57.286 58.200 -0.164 0.000 1.197 100 S CB 0.634 63.759 63.200 -0.126 0.000 1.143 100 S HN -0.065 nan 8.310 nan 0.000 0.638 101 S N 1.184 116.654 115.700 -0.384 0.000 2.564 101 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 101 S C -0.984 173.406 174.600 -0.351 0.000 1.124 101 S CA -0.966 56.924 58.200 -0.517 0.000 0.869 101 S CB 1.845 64.308 63.200 -1.229 0.000 1.105 101 S HN 0.464 nan 8.310 nan 0.000 0.472 102 K N 1.685 122.005 120.400 -0.133 0.000 2.451 102 K HA 0.403 4.723 4.320 -0.000 0.000 0.280 102 K C 0.384 177.066 176.600 0.136 0.000 1.020 102 K CA -0.211 56.085 56.287 0.015 0.000 1.008 102 K CB 0.217 32.754 32.500 0.063 0.000 0.917 102 K HN 0.745 nan 8.250 nan 0.000 0.478 103 A N 4.867 127.753 122.820 0.110 0.000 2.555 103 A HA 0.105 4.425 4.320 -0.000 0.000 0.233 103 A C 0.032 177.709 177.584 0.154 0.000 1.060 103 A CA 0.061 52.191 52.037 0.155 0.000 0.759 103 A CB -0.118 18.933 19.000 0.085 0.000 0.995 103 A HN 0.783 nan 8.150 nan 0.000 0.506 104 I N 1.901 122.560 120.570 0.148 0.000 2.304 104 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 104 I C 0.800 176.945 176.117 0.048 0.000 1.018 104 I CA -0.011 61.343 61.300 0.090 0.000 1.260 104 I CB 1.043 39.069 38.000 0.042 0.000 1.390 104 I HN 0.697 nan 8.210 nan 0.000 0.475 105 A N 8.488 131.328 122.820 0.034 0.000 2.293 105 A HA 0.663 4.983 4.320 -0.000 0.000 0.302 105 A C -2.442 175.141 177.584 -0.002 0.000 1.119 105 A CA -1.655 50.388 52.037 0.011 0.000 0.823 105 A CB 0.095 19.100 19.000 0.008 0.000 1.097 105 A HN 0.404 nan 8.150 nan 0.000 0.491 106 P HA 0.207 nan 4.420 nan 0.000 0.264 106 P C 1.002 178.288 177.300 -0.022 0.000 1.179 106 P CA 2.164 65.249 63.100 -0.026 0.000 0.763 106 P CB 0.519 32.181 31.700 -0.062 0.000 0.806 107 G N 1.090 109.874 108.800 -0.026 0.000 2.175 107 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 107 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 107 G C 0.136 175.019 174.900 -0.029 0.000 0.982 107 G CA -0.391 44.693 45.100 -0.028 0.000 0.641 107 G HN 0.600 nan 8.290 nan 0.000 0.527 108 N N 0.093 118.777 118.700 -0.028 0.000 2.380 108 N HA 0.768 5.507 4.740 -0.000 0.000 0.290 108 N C -0.535 174.946 175.510 -0.048 0.000 1.236 108 N CA 0.209 53.244 53.050 -0.025 0.000 0.780 108 N CB 2.208 40.695 38.487 -0.000 0.000 1.438 108 N HN 0.909 nan 8.380 nan 0.000 0.491 109 A N 0.550 123.338 122.820 -0.053 0.000 2.488 109 A HA 0.603 4.922 4.320 -0.000 0.000 0.298 109 A C -1.315 176.217 177.584 -0.085 0.000 1.044 109 A CA -0.519 51.464 52.037 -0.091 0.000 0.693 109 A CB 1.216 20.155 19.000 -0.102 0.000 1.272 109 A HN 0.301 nan 8.150 nan 0.000 0.402 110 V N 2.536 122.358 119.914 -0.154 0.000 2.487 110 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 110 V C -0.594 175.376 176.094 -0.207 0.000 1.028 110 V CA -0.543 61.678 62.300 -0.132 0.000 0.860 110 V CB 1.553 33.282 31.823 -0.157 0.000 0.991 110 V HN 0.878 nan 8.190 nan 0.000 0.427 111 L N 5.653 126.844 121.223 -0.052 0.000 2.281 111 L HA 0.547 4.886 4.340 -0.000 0.000 0.285 111 L C -0.904 176.080 176.870 0.189 0.000 1.074 111 L CA 0.388 55.215 54.840 -0.021 0.000 0.817 111 L CB 0.319 42.388 42.059 0.017 0.000 1.168 111 L HN 0.413 nan 8.230 nan 0.000 0.434 112 F N 3.804 123.718 119.950 -0.060 0.000 2.371 112 F HA 0.371 4.897 4.527 -0.000 0.000 0.363 112 F C 0.687 176.472 175.800 -0.025 0.000 1.122 112 F CA -1.050 56.928 58.000 -0.037 0.000 1.129 112 F CB 0.214 39.189 39.000 -0.042 0.000 1.173 112 F HN 0.525 nan 8.300 nan 0.000 0.489 113 E N 3.426 123.721 120.200 0.159 0.000 2.360 113 E HA 0.048 4.398 4.350 -0.000 0.000 0.269 113 E C 0.050 176.682 176.600 0.053 0.000 1.022 113 E CA -0.307 56.136 56.400 0.071 0.000 0.887 113 E CB 0.314 30.035 29.700 0.034 0.000 0.990 113 E HN 0.405 nan 8.360 nan 0.000 0.426 114 N N 1.732 120.448 118.700 0.028 0.000 2.686 114 N HA -0.185 4.555 4.740 -0.000 0.000 0.261 114 N C 0.658 176.198 175.510 0.050 0.000 1.001 114 N CA 0.246 53.311 53.050 0.026 0.000 0.764 114 N CB -0.980 37.511 38.487 0.005 0.000 0.898 114 N HN 0.284 nan 8.380 nan 0.000 0.544 115 V N -0.649 119.310 119.914 0.076 0.000 2.392 115 V HA -0.154 3.965 4.120 -0.000 0.000 0.249 115 V C 1.544 177.674 176.094 0.060 0.000 1.059 115 V CA 1.650 64.000 62.300 0.082 0.000 1.051 115 V CB -0.051 31.841 31.823 0.115 0.000 0.658 115 V HN 0.391 nan 8.190 nan 0.000 0.455 116 L N -0.623 120.641 121.223 0.067 0.000 2.303 116 L HA 0.493 4.832 4.340 -0.000 0.000 0.266 116 L C -0.023 176.890 176.870 0.071 0.000 1.011 116 L CA -1.014 53.861 54.840 0.057 0.000 0.818 116 L CB 1.422 43.520 42.059 0.065 0.000 1.326 116 L HN -0.057 nan 8.230 nan 0.000 0.435 117 E N 0.724 120.968 120.200 0.073 0.000 2.729 117 E HA -0.126 4.224 4.350 -0.000 0.000 0.246 117 E C -0.273 176.453 176.600 0.211 0.000 0.984 117 E CA 0.839 57.317 56.400 0.130 0.000 0.951 117 E CB -0.244 29.518 29.700 0.104 0.000 0.914 117 E HN 0.520 nan 8.360 nan 0.000 0.509 118 H N 0.787 119.867 119.070 0.018 0.000 2.899 118 H HA -0.219 4.337 4.556 -0.000 0.000 0.282 118 H C -0.986 174.355 175.328 0.023 0.000 1.198 118 H CA 0.973 57.031 56.048 0.017 0.000 1.140 118 H CB -1.460 28.307 29.762 0.010 0.000 1.317 118 H HN 0.278 nan 8.280 nan 0.000 0.375 119 L N 0.842 122.115 121.223 0.084 0.000 2.471 119 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 119 L C -0.379 176.517 176.870 0.042 0.000 0.985 119 L CA -0.136 54.743 54.840 0.065 0.000 0.868 119 L CB 1.521 43.645 42.059 0.108 0.000 1.203 119 L HN 0.105 nan 8.230 nan 0.000 0.429 120 S N 2.602 118.312 115.700 0.016 0.000 2.616 120 S HA 0.759 5.229 4.470 -0.000 0.000 0.277 120 S C -0.550 174.053 174.600 0.005 0.000 1.234 120 S CA -0.549 57.664 58.200 0.022 0.000 1.028 120 S CB 1.808 65.011 63.200 0.005 0.000 0.988 120 S HN 0.347 nan 8.310 nan 0.000 0.522 121 V N 3.439 123.354 119.914 0.003 0.000 2.409 121 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 121 V C -0.430 175.564 176.094 -0.166 0.000 1.020 121 V CA -0.638 61.617 62.300 -0.076 0.000 0.848 121 V CB 1.383 33.150 31.823 -0.093 0.000 0.990 121 V HN 0.834 nan 8.190 nan 0.000 0.430 122 M N 5.725 125.234 119.600 -0.151 0.000 2.069 122 M HA 0.419 4.899 4.480 -0.000 0.000 0.349 122 M C -0.208 175.956 176.300 -0.227 0.000 1.194 122 M CA -0.105 55.091 55.300 -0.174 0.000 1.081 122 M CB 0.131 32.671 32.600 -0.101 0.000 1.500 122 M HN 0.522 nan 8.290 nan 0.000 0.438 123 N N 4.560 123.050 118.700 -0.349 0.000 2.415 123 N HA 0.408 5.148 4.740 -0.000 0.000 0.246 123 N C -1.143 174.241 175.510 -0.209 0.000 1.078 123 N CA -0.012 52.846 53.050 -0.320 0.000 0.942 123 N CB 0.926 39.107 38.487 -0.511 0.000 1.140 123 N HN 0.738 nan 8.380 nan 0.000 0.501 124 A N 2.753 125.482 122.820 -0.152 0.000 2.258 124 A HA 0.431 4.751 4.320 -0.000 0.000 0.316 124 A C -0.054 177.481 177.584 -0.082 0.000 1.279 124 A CA -0.643 51.316 52.037 -0.131 0.000 0.876 124 A CB 0.702 19.602 19.000 -0.167 0.000 1.170 124 A HN 0.359 nan 8.150 nan 0.000 0.520 125 V N 3.566 123.454 119.914 -0.042 0.000 2.318 125 V HA 0.533 4.653 4.120 -0.000 0.000 0.271 125 V C 1.050 177.181 176.094 0.061 0.000 1.030 125 V CA 0.014 62.342 62.300 0.047 0.000 0.844 125 V CB 0.908 32.756 31.823 0.042 0.000 1.015 125 V HN 1.036 nan 8.190 nan 0.000 0.460 126 G N 6.307 115.206 108.800 0.165 0.000 2.528 126 G HA2 0.619 4.579 3.960 -0.000 0.000 0.289 126 G HA3 0.619 4.579 3.960 -0.000 0.000 0.289 126 G C -2.587 172.370 174.900 0.095 0.000 1.192 126 G CA -1.312 43.860 45.100 0.119 0.000 0.921 126 G HN 0.526 nan 8.290 nan 0.000 0.512 127 P HA 0.262 nan 4.420 nan 0.000 0.274 127 P C -0.516 176.698 177.300 -0.144 0.000 1.246 127 P CA -0.376 62.673 63.100 -0.084 0.000 0.795 127 P CB 1.195 32.870 31.700 -0.042 0.000 1.006 128 R N 0.522 120.862 120.500 -0.267 0.000 2.643 128 R HA 0.334 4.673 4.340 -0.000 0.000 0.272 128 R C 0.451 176.699 176.300 -0.087 0.000 0.995 128 R CA -0.769 55.185 56.100 -0.243 0.000 1.032 128 R CB 0.128 30.205 30.300 -0.373 0.000 1.126 128 R HN 0.405 nan 8.270 nan 0.000 0.505 129 N N 0.336 119.019 118.700 -0.027 0.000 2.454 129 N HA 0.118 4.858 4.740 -0.000 0.000 0.260 129 N C 0.692 176.186 175.510 -0.028 0.000 1.218 129 N CA 1.899 54.943 53.050 -0.010 0.000 0.904 129 N CB 0.751 39.245 38.487 0.011 0.000 1.065 129 N HN 0.717 nan 8.380 nan 0.000 0.462 130 G N 1.698 110.485 108.800 -0.023 0.000 2.175 130 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 130 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 130 G C -0.171 174.707 174.900 -0.036 0.000 0.982 130 G CA 0.079 45.164 45.100 -0.026 0.000 0.641 130 G HN 0.631 nan 8.290 nan 0.000 0.527 131 D N 0.858 121.229 120.400 -0.048 0.000 2.358 131 D HA 0.515 5.155 4.640 -0.000 0.000 0.244 131 D C 1.175 177.455 176.300 -0.033 0.000 1.163 131 D CA 0.643 54.612 54.000 -0.051 0.000 0.945 131 D CB 1.152 41.910 40.800 -0.070 0.000 1.152 131 D HN 0.532 nan 8.370 nan 0.000 0.451 132 S N 0.300 115.983 115.700 -0.029 0.000 2.580 132 S HA 0.266 4.736 4.470 -0.000 0.000 0.274 132 S C 0.415 175.005 174.600 -0.016 0.000 1.329 132 S CA -0.668 57.521 58.200 -0.019 0.000 1.036 132 S CB 0.844 64.034 63.200 -0.016 0.000 0.919 132 S HN 0.526 nan 8.310 nan 0.000 0.515 133 R N 0.598 121.093 120.500 -0.009 0.000 3.531 133 R HA -0.133 4.207 4.340 -0.000 0.000 0.280 133 R C 0.858 177.157 176.300 -0.002 0.000 1.130 133 R CA 0.571 56.669 56.100 -0.003 0.000 0.757 133 R CB -2.494 27.804 30.300 -0.004 0.000 1.218 133 R HN 0.585 nan 8.270 nan 0.000 0.454 134 V N 0.324 120.237 119.914 -0.003 0.000 2.250 134 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 134 V C 2.470 178.574 176.094 0.017 0.000 1.060 134 V CA 2.553 64.854 62.300 0.002 0.000 1.030 134 V CB -0.331 31.496 31.823 0.006 0.000 0.643 134 V HN 0.565 nan 8.190 nan 0.000 0.445 135 E N -0.057 120.156 120.200 0.021 0.000 2.107 135 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 135 E C 2.259 178.882 176.600 0.037 0.000 0.982 135 E CA 1.188 57.608 56.400 0.035 0.000 0.809 135 E CB -0.437 29.282 29.700 0.031 0.000 0.756 135 E HN 0.561 nan 8.360 nan 0.000 0.459 136 G N 1.116 109.931 108.800 0.025 0.000 2.418 136 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 136 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 136 G C 1.523 176.436 174.900 0.021 0.000 1.158 136 G CA 0.854 45.968 45.100 0.023 0.000 0.771 136 G HN 0.180 nan 8.290 nan 0.000 0.545 137 K N -0.270 120.136 120.400 0.011 0.000 2.057 137 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 137 K C 2.481 179.075 176.600 -0.009 0.000 1.050 137 K CA 0.475 56.760 56.287 -0.003 0.000 0.935 137 K CB -0.277 32.216 32.500 -0.012 0.000 0.715 137 K HN 0.213 nan 8.250 nan 0.000 0.439 138 L N 0.615 121.843 121.223 0.008 0.000 1.994 138 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 138 L C 2.549 179.464 176.870 0.074 0.000 1.071 138 L CA 1.156 56.001 54.840 0.007 0.000 0.745 138 L CB -0.352 41.756 42.059 0.082 0.000 0.892 138 L HN 0.362 nan 8.230 nan 0.000 0.431 139 c N -0.215 118.463 118.600 0.129 0.000 2.413 139 c HA -0.148 4.422 4.570 -0.000 0.000 0.277 139 c C 2.553 176.714 174.090 0.118 0.000 1.265 139 c CA 0.713 57.148 56.329 0.175 0.000 1.752 139 c CB -1.224 41.349 42.510 0.105 0.000 1.998 139 c HN 0.574 nan 8.230 nan 0.000 0.489 140 N N 0.687 119.418 118.700 0.050 0.000 2.166 140 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 140 N C 1.696 177.202 175.510 -0.007 0.000 1.019 140 N CA 0.962 54.026 53.050 0.024 0.000 0.856 140 N CB -0.493 37.999 38.487 0.009 0.000 0.993 140 N HN 0.329 nan 8.380 nan 0.000 0.426 141 V N 0.554 120.427 119.914 -0.070 0.000 2.343 141 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 141 V C 1.705 177.698 176.094 -0.169 0.000 1.051 141 V CA 1.401 63.602 62.300 -0.164 0.000 1.036 141 V CB -0.623 31.020 31.823 -0.300 0.000 0.654 141 V HN 0.230 nan 8.190 nan 0.000 0.451 142 Y N 0.432 120.723 120.300 -0.015 0.000 2.242 142 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 142 Y C 2.460 178.351 175.900 -0.014 0.000 1.137 142 Y CA 1.698 59.786 58.100 -0.020 0.000 1.181 142 Y CB -0.485 37.964 38.460 -0.018 0.000 0.989 142 Y HN 0.189 nan 8.280 nan 0.000 0.527 143 K N 0.204 120.686 120.400 0.137 0.000 2.032 143 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 143 K C 2.300 178.927 176.600 0.045 0.000 1.048 143 K CA 1.440 57.773 56.287 0.077 0.000 0.927 143 K CB -0.323 32.210 32.500 0.055 0.000 0.712 143 K HN 0.245 nan 8.250 nan 0.000 0.441 144 A N 1.046 123.878 122.820 0.019 0.000 1.930 144 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 144 A C 2.084 179.669 177.584 0.001 0.000 1.175 144 A CA 1.418 53.456 52.037 0.002 0.000 0.627 144 A CB -0.550 18.438 19.000 -0.019 0.000 0.815 144 A HN 0.358 nan 8.150 nan 0.000 0.443 145 I N -0.112 120.459 120.570 0.002 0.000 2.163 145 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 145 I C 2.872 179.007 176.117 0.030 0.000 1.085 145 I CA 1.211 62.517 61.300 0.011 0.000 1.347 145 I CB -0.289 37.731 38.000 0.033 0.000 1.044 145 I HN 0.347 nan 8.210 nan 0.000 0.408 146 A N 0.365 123.216 122.820 0.050 0.000 2.121 146 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 146 A C 2.140 179.738 177.584 0.023 0.000 1.154 146 A CA 1.255 53.315 52.037 0.038 0.000 0.679 146 A CB -0.428 18.598 19.000 0.045 0.000 0.795 146 A HN 0.355 nan 8.150 nan 0.000 0.458 147 K N -0.774 119.638 120.400 0.020 0.000 2.504 147 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 147 K C 0.188 176.793 176.600 0.009 0.000 1.036 147 K CA -0.051 56.244 56.287 0.014 0.000 0.984 147 K CB -0.392 32.116 32.500 0.014 0.000 0.788 147 K HN 0.521 nan 8.250 nan 0.000 0.488 148 C N 2.265 121.569 119.300 0.006 0.000 2.700 148 C HA 0.101 4.560 4.460 -0.000 0.000 0.397 148 C C 0.470 175.460 174.990 0.000 0.000 1.301 148 C CA -0.985 58.033 59.018 0.000 0.000 2.219 148 C CB 0.129 27.866 27.740 -0.005 0.000 2.699 148 C HN 0.370 nan 8.230 nan 0.000 0.669 149 D N 0.336 120.734 120.400 -0.004 0.000 2.225 149 D HA 0.544 5.184 4.640 -0.000 0.000 0.249 149 D C 0.574 176.871 176.300 -0.006 0.000 1.052 149 D CA 1.114 55.111 54.000 -0.005 0.000 0.909 149 D CB 1.281 42.075 40.800 -0.009 0.000 1.186 149 D HN 1.039 nan 8.370 nan 0.000 0.431 150 G N 1.281 110.080 108.800 -0.001 0.000 2.615 150 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 150 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 150 G C -0.353 174.548 174.900 0.002 0.000 1.339 150 G CA -0.602 44.500 45.100 0.002 0.000 0.884 150 G HN 0.593 nan 8.290 nan 0.000 0.559 151 K N 0.273 120.675 120.400 0.003 0.000 2.312 151 K HA 0.544 4.863 4.320 -0.000 0.000 0.287 151 K C 0.174 176.769 176.600 -0.008 0.000 1.062 151 K CA -0.301 55.985 56.287 -0.002 0.000 0.934 151 K CB -0.014 32.485 32.500 -0.002 0.000 1.027 151 K HN 0.410 nan 8.250 nan 0.000 0.478 152 I N 5.374 125.939 120.570 -0.007 0.000 2.404 152 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 152 I C -0.859 175.260 176.117 0.003 0.000 0.992 152 I CA -1.236 60.062 61.300 -0.003 0.000 1.149 152 I CB 1.525 39.526 38.000 0.001 0.000 1.315 152 I HN 0.465 nan 8.210 nan 0.000 0.446 153 L N 6.010 127.243 121.223 0.017 0.000 2.349 153 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 153 L C -0.502 176.470 176.870 0.171 0.000 0.996 153 L CA 0.245 55.129 54.840 0.073 0.000 0.825 153 L CB 1.802 43.861 42.059 -0.000 0.000 1.243 153 L HN 0.621 nan 8.230 nan 0.000 0.412 154 T N 6.339 121.000 114.554 0.177 0.000 2.893 154 T HA 0.729 5.079 4.350 -0.000 0.000 0.293 154 T C -2.881 171.611 174.700 -0.347 0.000 1.027 154 T CA -1.622 60.500 62.100 0.038 0.000 0.988 154 T CB 1.869 70.744 68.868 0.012 0.000 1.043 154 T HN 0.492 nan 8.240 nan 0.000 0.461 155 P HA 0.399 nan 4.420 nan 0.000 0.293 155 P C -0.715 176.371 177.300 -0.356 0.000 1.304 155 P CA -0.666 61.851 63.100 -0.972 0.000 0.767 155 P CB 0.804 31.994 31.700 -0.849 0.000 1.247 156 L N 0.629 121.696 121.223 -0.261 0.000 2.281 156 L HA 0.251 4.591 4.340 -0.000 0.000 0.285 156 L C 0.674 177.508 176.870 -0.061 0.000 1.074 156 L CA -0.884 53.935 54.840 -0.036 0.000 0.817 156 L CB 0.062 42.107 42.059 -0.023 0.000 1.168 156 L HN 0.176 nan 8.230 nan 0.000 0.434 157 I N 2.796 123.354 120.570 -0.021 0.000 2.692 157 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 157 I C 1.388 177.481 176.117 -0.040 0.000 1.159 157 I CA 0.649 61.873 61.300 -0.127 0.000 1.423 157 I CB 1.013 38.832 38.000 -0.303 0.000 1.380 157 I HN 0.839 nan 8.210 nan 0.000 0.580 158 S N 1.954 117.631 115.700 -0.038 0.000 2.857 158 S HA -0.110 4.359 4.470 -0.000 0.000 0.268 158 S C 0.186 174.823 174.600 0.062 0.000 1.297 158 S CA 0.515 58.780 58.200 0.108 0.000 1.280 158 S CB -1.221 62.083 63.200 0.173 0.000 1.562 158 S HN 0.437 nan 8.310 nan 0.000 0.661 159 V N 1.368 121.268 119.914 -0.024 0.000 2.498 159 V HA 0.657 4.777 4.120 -0.000 0.000 0.279 159 V C 1.273 177.337 176.094 -0.050 0.000 1.048 159 V CA 0.920 63.205 62.300 -0.025 0.000 0.967 159 V CB 0.692 32.488 31.823 -0.044 0.000 0.988 159 V HN 0.999 nan 8.190 nan 0.000 0.473 160 G N 4.455 113.247 108.800 -0.013 0.000 2.846 160 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 160 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 160 G C 0.644 175.557 174.900 0.021 0.000 1.285 160 G CA 0.157 45.249 45.100 -0.014 0.000 1.055 160 G HN 1.160 nan 8.290 nan 0.000 0.579 161 I N -1.693 118.876 120.570 -0.001 0.000 2.567 161 I HA 0.205 4.375 4.170 -0.000 0.000 0.257 161 I C 2.193 178.459 176.117 0.247 0.000 1.184 161 I CA 1.737 63.086 61.300 0.082 0.000 1.451 161 I CB -0.339 37.700 38.000 0.065 0.000 1.089 161 I HN 0.186 nan 8.210 nan 0.000 0.441 162 F N 1.811 121.756 119.950 -0.008 0.000 2.710 162 F HA 0.193 4.720 4.527 -0.000 0.000 0.298 162 F C 1.275 177.068 175.800 -0.011 0.000 1.137 162 F CA -0.303 57.689 58.000 -0.012 0.000 1.444 162 F CB -0.702 38.285 39.000 -0.022 0.000 1.111 162 F HN 0.143 nan 8.300 nan 0.000 0.580 163 K N -0.692 119.808 120.400 0.167 0.000 3.281 163 K HA -0.149 4.171 4.320 -0.000 0.000 0.295 163 K C -0.346 176.293 176.600 0.064 0.000 1.233 163 K CA 0.156 56.495 56.287 0.086 0.000 0.866 163 K CB -1.895 30.644 32.500 0.065 0.000 1.265 163 K HN -0.020 nan 8.250 nan 0.000 0.482 164 V N 1.308 121.268 119.914 0.077 0.000 2.649 164 V HA 0.100 4.220 4.120 -0.000 0.000 0.292 164 V C 0.684 176.795 176.094 0.029 0.000 1.055 164 V CA -0.478 61.853 62.300 0.051 0.000 1.023 164 V CB 1.445 33.306 31.823 0.063 0.000 0.992 164 V HN 0.130 nan 8.190 nan 0.000 0.480 165 K N 3.435 123.845 120.400 0.017 0.000 2.451 165 K HA 0.082 4.401 4.320 -0.000 0.000 0.280 165 K C 0.793 177.386 176.600 -0.012 0.000 1.020 165 K CA 0.284 56.573 56.287 0.003 0.000 1.008 165 K CB 0.366 32.868 32.500 0.004 0.000 0.917 165 K HN 0.585 nan 8.250 nan 0.000 0.478 166 L N 3.203 124.410 121.223 -0.027 0.000 2.051 166 L HA -0.281 4.059 4.340 -0.000 0.000 0.214 166 L C 1.250 178.058 176.870 -0.103 0.000 1.076 166 L CA 1.908 56.715 54.840 -0.057 0.000 0.758 166 L CB -0.076 41.944 42.059 -0.064 0.000 0.890 166 L HN 0.855 nan 8.230 nan 0.000 0.433 167 E N -1.238 118.904 120.200 -0.096 0.000 2.274 167 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 167 E C 2.064 178.592 176.600 -0.120 0.000 0.996 167 E CA 0.990 57.295 56.400 -0.159 0.000 0.840 167 E CB -0.015 29.689 29.700 0.007 0.000 0.772 167 E HN 0.356 nan 8.360 nan 0.000 0.491 168 V N 0.197 120.085 119.914 -0.045 0.000 2.307 168 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 168 V C 2.298 178.386 176.094 -0.011 0.000 1.045 168 V CA 1.909 64.202 62.300 -0.012 0.000 1.024 168 V CB -0.500 31.330 31.823 0.013 0.000 0.651 168 V HN 0.291 nan 8.190 nan 0.000 0.449 169 S N -0.216 115.483 115.700 -0.002 0.000 2.356 169 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 169 S C 1.960 176.534 174.600 -0.043 0.000 1.032 169 S CA 1.796 60.042 58.200 0.078 0.000 1.005 169 S CB -0.365 62.895 63.200 0.100 0.000 0.867 169 S HN 0.411 nan 8.310 nan 0.000 0.449 170 L N 1.916 123.034 121.223 -0.175 0.000 2.042 170 L HA -0.066 4.273 4.340 -0.000 0.000 0.210 170 L C 2.371 179.032 176.870 -0.349 0.000 1.076 170 L CA 2.237 56.877 54.840 -0.333 0.000 0.749 170 L CB -1.104 40.606 42.059 -0.581 0.000 0.893 170 L HN 0.327 nan 8.230 nan 0.000 0.432 171 Q N -1.321 118.321 119.800 -0.264 0.000 2.123 171 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 171 Q C 2.376 178.333 176.000 -0.072 0.000 0.966 171 Q CA 2.027 57.765 55.803 -0.108 0.000 0.845 171 Q CB -0.790 27.960 28.738 0.019 0.000 0.907 171 Q HN 0.622 nan 8.270 nan 0.000 0.439 172 c N -0.306 118.255 118.600 -0.065 0.000 2.429 172 c HA -0.061 4.509 4.570 -0.000 0.000 0.277 172 c C 2.587 176.571 174.090 -0.178 0.000 1.262 172 c CA 0.805 57.124 56.329 -0.017 0.000 1.733 172 c CB -1.207 41.385 42.510 0.136 0.000 2.010 172 c HN 0.685 nan 8.230 nan 0.000 0.483 173 L N 0.149 121.046 121.223 -0.543 0.000 1.970 173 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 173 L C 2.433 179.116 176.870 -0.312 0.000 1.071 173 L CA 1.839 56.172 54.840 -0.846 0.000 0.751 173 L CB -0.419 41.034 42.059 -1.010 0.000 0.889 173 L HN 0.344 nan 8.230 nan 0.000 0.432 174 L N -0.048 121.077 121.223 -0.163 0.000 2.042 174 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 174 L C 2.707 179.585 176.870 0.012 0.000 1.076 174 L CA 1.884 56.724 54.840 -0.000 0.000 0.749 174 L CB -0.603 41.514 42.059 0.097 0.000 0.893 174 L HN 0.372 nan 8.230 nan 0.000 0.432 175 K N -0.534 119.864 120.400 -0.004 0.000 2.228 175 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 175 K C 1.780 178.389 176.600 0.014 0.000 1.051 175 K CA 1.425 57.724 56.287 0.020 0.000 0.960 175 K CB 0.152 32.667 32.500 0.026 0.000 0.743 175 K HN 0.212 nan 8.250 nan 0.000 0.458 176 T N 0.228 114.779 114.554 -0.005 0.000 2.939 176 T HA 0.051 4.401 4.350 -0.000 0.000 0.254 176 T C 0.597 175.306 174.700 0.015 0.000 1.041 176 T CA 0.433 62.545 62.100 0.020 0.000 1.142 176 T CB 0.370 69.275 68.868 0.061 0.000 0.874 176 T HN -0.068 nan 8.240 nan 0.000 0.452 177 V N 3.749 123.654 119.914 -0.014 0.000 2.218 177 V HA 0.228 4.348 4.120 -0.000 0.000 0.261 177 V C 1.416 177.509 176.094 -0.002 0.000 1.142 177 V CA -0.140 62.156 62.300 -0.006 0.000 0.965 177 V CB -0.178 31.627 31.823 -0.030 0.000 1.190 177 V HN 0.583 nan 8.190 nan 0.000 0.478 178 T N -1.835 112.726 114.554 0.011 0.000 3.040 178 T HA 0.082 4.432 4.350 -0.000 0.000 0.252 178 T C 0.697 175.407 174.700 0.017 0.000 1.064 178 T CA 0.577 62.689 62.100 0.019 0.000 1.110 178 T CB 0.229 69.111 68.868 0.024 0.000 0.921 178 T HN 0.452 nan 8.240 nan 0.000 0.480 179 D N 0.522 120.929 120.400 0.011 0.000 2.997 179 D HA 0.338 4.978 4.640 -0.000 0.000 0.362 179 D C -0.639 175.664 176.300 0.004 0.000 1.298 179 D CA -0.480 53.525 54.000 0.008 0.000 0.756 179 D CB 0.490 41.297 40.800 0.010 0.000 1.216 179 D HN 0.154 nan 8.370 nan 0.000 0.496 180 R N 0.724 121.224 120.500 -0.000 0.000 2.533 180 R HA 0.359 4.699 4.340 -0.000 0.000 0.288 180 R C -1.330 174.962 176.300 -0.013 0.000 1.039 180 R CA -0.555 55.543 56.100 -0.003 0.000 0.909 180 R CB 0.711 31.011 30.300 0.000 0.000 1.195 180 R HN -0.152 nan 8.270 nan 0.000 0.438 181 D N 3.214 123.607 120.400 -0.012 0.000 2.493 181 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 181 D C -0.530 175.754 176.300 -0.027 0.000 1.142 181 D CA 0.611 54.600 54.000 -0.019 0.000 0.872 181 D CB 0.740 41.534 40.800 -0.010 0.000 1.173 181 D HN 0.316 nan 8.370 nan 0.000 0.467 182 L N 2.666 123.859 121.223 -0.050 0.000 2.472 182 L HA 0.339 4.679 4.340 -0.000 0.000 0.260 182 L C -1.562 175.252 176.870 -0.093 0.000 0.963 182 L CA -0.574 54.226 54.840 -0.067 0.000 0.829 182 L CB 2.011 44.017 42.059 -0.088 0.000 1.348 182 L HN 0.209 nan 8.230 nan 0.000 0.408 183 N N 3.861 122.532 118.700 -0.049 0.000 2.399 183 N HA 0.584 5.324 4.740 -0.000 0.000 0.280 183 N C -1.360 174.148 175.510 -0.002 0.000 1.008 183 N CA -0.388 52.669 53.050 0.010 0.000 0.894 183 N CB 2.687 41.225 38.487 0.085 0.000 1.273 183 N HN 0.314 nan 8.380 nan 0.000 0.486 184 V N 2.700 122.553 119.914 -0.102 0.000 2.581 184 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 184 V C -0.445 175.731 176.094 0.137 0.000 1.041 184 V CA -0.780 61.448 62.300 -0.119 0.000 0.907 184 V CB 1.012 32.582 31.823 -0.422 0.000 0.994 184 V HN 0.577 nan 8.190 nan 0.000 0.442 185 F N 3.434 123.417 119.950 0.054 0.000 2.577 185 F HA 0.966 5.493 4.527 -0.000 0.000 0.318 185 F C -0.563 175.279 175.800 0.070 0.000 1.065 185 F CA -1.192 56.881 58.000 0.123 0.000 0.929 185 F CB 1.744 40.786 39.000 0.071 0.000 1.237 185 F HN 0.403 nan 8.300 nan 0.000 0.468 186 V N -0.151 119.955 119.914 0.320 0.000 3.040 186 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 186 V C -0.886 175.378 176.094 0.284 0.000 1.115 186 V CA -0.620 61.757 62.300 0.129 0.000 0.998 186 V CB 1.631 33.554 31.823 0.166 0.000 1.042 186 V HN 0.918 nan 8.190 nan 0.000 0.433 187 Y N 1.119 121.547 120.300 0.215 0.000 2.343 187 Y HA 0.234 4.784 4.550 -0.000 0.000 0.294 187 Y C 1.868 177.832 175.900 0.105 0.000 1.122 187 Y CA 0.782 58.983 58.100 0.168 0.000 1.173 187 Y CB -0.392 38.148 38.460 0.132 0.000 1.077 187 Y HN 0.909 nan 8.280 nan 0.000 0.542 188 T N -2.093 112.595 114.554 0.224 0.000 2.934 188 T HA 0.186 4.536 4.350 -0.000 0.000 0.283 188 T C 0.684 175.407 174.700 0.039 0.000 1.005 188 T CA -0.628 61.542 62.100 0.117 0.000 1.041 188 T CB 1.628 70.549 68.868 0.088 0.000 1.042 188 T HN -0.018 nan 8.240 nan 0.000 0.505 189 D N 0.770 121.174 120.400 0.006 0.000 2.144 189 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 189 D C 2.051 178.310 176.300 -0.068 0.000 0.984 189 D CA 1.369 55.339 54.000 -0.051 0.000 0.834 189 D CB -0.096 40.683 40.800 -0.035 0.000 0.955 189 D HN 0.568 nan 8.370 nan 0.000 0.465 190 Q N 0.847 120.627 119.800 -0.033 0.000 2.084 190 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 190 Q C 2.038 178.010 176.000 -0.046 0.000 0.978 190 Q CA 1.022 56.804 55.803 -0.035 0.000 0.844 190 Q CB -0.240 28.490 28.738 -0.013 0.000 0.898 190 Q HN 0.441 nan 8.270 nan 0.000 0.426 191 E N 0.029 120.210 120.200 -0.031 0.000 2.051 191 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 191 E C 2.038 178.598 176.600 -0.067 0.000 0.991 191 E CA 0.858 57.242 56.400 -0.028 0.000 0.799 191 E CB -0.122 29.584 29.700 0.010 0.000 0.748 191 E HN 0.223 nan 8.360 nan 0.000 0.449 192 R N 0.839 121.242 120.500 -0.161 0.000 2.080 192 R HA -0.173 4.166 4.340 -0.000 0.000 0.236 192 R C 2.281 178.381 176.300 -0.332 0.000 1.137 192 R CA 1.579 57.402 56.100 -0.462 0.000 0.943 192 R CB -0.361 29.491 30.300 -0.746 0.000 0.846 192 R HN 0.040 nan 8.270 nan 0.000 0.431 193 V N 0.641 120.426 119.914 -0.215 0.000 2.287 193 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 193 V C 2.276 178.317 176.094 -0.087 0.000 1.053 193 V CA 2.422 64.643 62.300 -0.132 0.000 1.027 193 V CB -0.708 31.061 31.823 -0.090 0.000 0.646 193 V HN 0.521 nan 8.190 nan 0.000 0.447 194 T N 0.050 114.559 114.554 -0.075 0.000 2.803 194 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 194 T C 1.757 176.418 174.700 -0.065 0.000 1.052 194 T CA 1.744 63.811 62.100 -0.056 0.000 1.136 194 T CB -0.275 68.562 68.868 -0.052 0.000 0.864 194 T HN 0.375 nan 8.240 nan 0.000 0.467 195 I N 0.448 120.970 120.570 -0.080 0.000 2.406 195 I HA -0.073 4.097 4.170 -0.000 0.000 0.249 195 I C 2.564 178.641 176.117 -0.067 0.000 1.122 195 I CA 1.114 62.340 61.300 -0.123 0.000 1.431 195 I CB -0.233 37.747 38.000 -0.033 0.000 1.087 195 I HN 0.293 nan 8.210 nan 0.000 0.424 196 E N 0.794 120.979 120.200 -0.024 0.000 2.072 196 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 196 E C 1.853 178.446 176.600 -0.013 0.000 0.985 196 E CA 0.981 57.373 56.400 -0.012 0.000 0.801 196 E CB -0.098 29.611 29.700 0.014 0.000 0.750 196 E HN 0.437 nan 8.360 nan 0.000 0.452 197 N N 1.049 119.734 118.700 -0.025 0.000 2.036 197 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 197 N C 1.645 177.119 175.510 -0.061 0.000 1.037 197 N CA 1.043 54.073 53.050 -0.032 0.000 0.855 197 N CB -0.673 37.794 38.487 -0.032 0.000 1.033 197 N HN 0.148 nan 8.380 nan 0.000 0.423 198 F N 0.519 120.313 119.950 -0.260 0.000 2.154 198 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 198 F C 1.582 177.120 175.800 -0.438 0.000 1.087 198 F CA 1.355 59.120 58.000 -0.391 0.000 1.274 198 F CB -0.204 38.448 39.000 -0.580 0.000 1.009 198 F HN -0.082 nan 8.300 nan 0.000 0.485 199 F N -0.408 119.479 119.950 -0.105 0.000 2.789 199 F HA 0.083 4.610 4.527 -0.000 0.000 0.300 199 F C 1.693 177.404 175.800 -0.148 0.000 1.132 199 F CA 0.418 58.295 58.000 -0.204 0.000 1.404 199 F CB -0.632 38.047 39.000 -0.534 0.000 1.114 199 F HN 0.089 nan 8.300 nan 0.000 0.584 200 N N -0.333 118.372 118.700 0.009 0.000 2.137 200 N HA 0.228 4.967 4.740 -0.000 0.000 0.170 200 N C 1.149 176.631 175.510 -0.048 0.000 1.308 200 N CA 0.648 53.707 53.050 0.015 0.000 1.065 200 N CB -0.757 37.751 38.487 0.035 0.000 1.282 200 N HN -0.006 nan 8.380 nan 0.000 0.393 201 G N 0.000 108.773 108.800 -0.044 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G CA 0.000 45.064 45.100 -0.061 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925