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 2w3g_1_B DATA FIRST_RESID 62 DATA SEQUENCE PDLEATLRAI VHSATSLVDA RYGAMEVHDR QHRVLHFVYE GIDEETVRRI DATA SEQUENCE GHLPKGLGVI GLLIEDPKPL RLDDVSAHPA SIGFPPYHPP MRTFLGVPVR DATA SEQUENCE VRDESFGTLY LTDKTNGQPF SDDDEVLVQA LAAAAGIAVA NARLYQ 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 62 P HA 0.000 nan 4.420 nan 0.000 0.216 62 P C 0.000 177.278 177.300 -0.036 0.000 1.155 62 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 62 P CB 0.000 nan 31.700 nan 0.000 0.726 63 D N -0.901 119.477 120.400 -0.035 0.000 2.137 63 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 63 D C 1.738 177.993 176.300 -0.075 0.000 0.993 63 D CA 2.201 56.172 54.000 -0.048 0.000 0.846 63 D CB -0.130 40.646 40.800 -0.040 0.000 0.990 63 D HN 0.415 nan 8.370 nan 0.000 0.448 64 L N 0.907 122.072 121.223 -0.096 0.000 2.012 64 L HA -0.124 4.215 4.340 -0.000 0.000 0.210 64 L C 2.307 179.057 176.870 -0.200 0.000 1.073 64 L CA 2.256 56.999 54.840 -0.162 0.000 0.748 64 L CB -0.984 40.942 42.059 -0.222 0.000 0.891 64 L HN 0.266 nan 8.230 nan 0.000 0.431 65 E N -0.721 119.367 120.200 -0.186 0.000 2.085 65 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 65 E C 2.043 178.570 176.600 -0.122 0.000 0.994 65 E CA 1.277 57.581 56.400 -0.160 0.000 0.801 65 E CB -0.185 29.479 29.700 -0.059 0.000 0.743 65 E HN 0.633 nan 8.360 nan 0.000 0.453 66 A N 0.241 123.004 122.820 -0.095 0.000 1.902 66 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 66 A C 2.384 179.919 177.584 -0.082 0.000 1.181 66 A CA 1.984 53.971 52.037 -0.083 0.000 0.623 66 A CB -0.934 18.026 19.000 -0.066 0.000 0.818 66 A HN 0.338 nan 8.150 nan 0.000 0.443 67 T N 0.673 115.176 114.554 -0.085 0.000 2.684 67 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 67 T C 1.797 176.450 174.700 -0.079 0.000 1.036 67 T CA 1.590 63.645 62.100 -0.076 0.000 1.148 67 T CB -0.410 68.409 68.868 -0.082 0.000 0.863 67 T HN 0.388 nan 8.240 nan 0.000 0.436 68 L N 0.245 121.404 121.223 -0.107 0.000 2.093 68 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 68 L C 2.875 179.692 176.870 -0.088 0.000 1.085 68 L CA 1.264 56.044 54.840 -0.100 0.000 0.755 68 L CB -0.537 41.442 42.059 -0.132 0.000 0.904 68 L HN 0.171 nan 8.230 nan 0.000 0.435 69 R N 0.154 120.594 120.500 -0.100 0.000 2.096 69 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 69 R C 2.464 178.737 176.300 -0.045 0.000 1.127 69 R CA 1.289 57.329 56.100 -0.099 0.000 0.968 69 R CB -0.435 29.791 30.300 -0.123 0.000 0.861 69 R HN 0.346 nan 8.270 nan 0.000 0.440 70 A N 1.409 124.207 122.820 -0.036 0.000 1.902 70 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 70 A C 2.085 179.682 177.584 0.021 0.000 1.181 70 A CA 1.064 53.106 52.037 0.007 0.000 0.623 70 A CB -0.316 18.677 19.000 -0.011 0.000 0.818 70 A HN 0.082 nan 8.150 nan 0.000 0.443 71 I N -0.019 120.543 120.570 -0.014 0.000 2.226 71 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 71 I C 2.511 178.612 176.117 -0.027 0.000 1.100 71 I CA 1.184 62.471 61.300 -0.021 0.000 1.374 71 I CB -1.235 36.747 38.000 -0.029 0.000 1.057 71 I HN 0.136 nan 8.210 nan 0.000 0.413 72 V N 0.516 120.411 119.914 -0.032 0.000 2.343 72 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 72 V C 2.595 178.683 176.094 -0.009 0.000 1.051 72 V CA 2.163 64.437 62.300 -0.043 0.000 1.036 72 V CB -1.026 30.754 31.823 -0.073 0.000 0.654 72 V HN 0.446 nan 8.190 nan 0.000 0.451 73 H N 0.431 119.461 119.070 -0.066 0.000 2.353 73 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 73 H C 2.430 177.735 175.328 -0.037 0.000 1.090 73 H CA 1.986 58.003 56.048 -0.052 0.000 1.327 73 H CB -0.187 29.542 29.762 -0.055 0.000 1.383 73 H HN 0.359 nan 8.280 nan 0.000 0.508 74 S N -0.055 115.559 115.700 -0.142 0.000 2.368 74 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 74 S C 2.418 176.926 174.600 -0.153 0.000 1.030 74 S CA 0.952 59.046 58.200 -0.177 0.000 0.999 74 S CB -0.622 62.535 63.200 -0.071 0.000 0.844 74 S HN 0.674 nan 8.310 nan 0.000 0.459 75 A N 1.324 124.084 122.820 -0.101 0.000 1.877 75 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 75 A C 2.353 179.894 177.584 -0.071 0.000 1.186 75 A CA 2.132 54.124 52.037 -0.075 0.000 0.620 75 A CB -1.375 17.585 19.000 -0.068 0.000 0.822 75 A HN 0.493 nan 8.150 nan 0.000 0.443 76 T N 0.424 114.926 114.554 -0.086 0.000 2.737 76 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 76 T C 2.388 177.037 174.700 -0.086 0.000 1.038 76 T CA 2.031 64.101 62.100 -0.049 0.000 1.144 76 T CB -0.459 68.394 68.868 -0.025 0.000 0.866 76 T HN 0.783 nan 8.240 nan 0.000 0.434 77 S N 1.838 117.408 115.700 -0.217 0.000 2.371 77 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 77 S C 2.131 176.657 174.600 -0.123 0.000 1.029 77 S CA 0.683 58.755 58.200 -0.213 0.000 0.978 77 S CB -0.799 62.147 63.200 -0.424 0.000 0.833 77 S HN 0.415 nan 8.310 nan 0.000 0.466 78 L N 1.056 122.210 121.223 -0.116 0.000 2.109 78 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 78 L C 2.569 179.426 176.870 -0.021 0.000 1.086 78 L CA 0.734 55.537 54.840 -0.061 0.000 0.760 78 L CB -0.518 41.507 42.059 -0.055 0.000 0.910 78 L HN 0.242 nan 8.230 nan 0.000 0.437 79 V N -1.327 118.591 119.914 0.007 0.000 2.871 79 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 79 V C 0.611 176.731 176.094 0.045 0.000 1.082 79 V CA 0.829 63.169 62.300 0.066 0.000 1.105 79 V CB -0.533 31.389 31.823 0.166 0.000 0.713 79 V HN 0.555 nan 8.190 nan 0.000 0.473 80 D N -0.022 120.384 120.400 0.011 0.000 2.737 80 D HA -0.140 4.500 4.640 -0.000 0.000 0.243 80 D C -0.020 176.278 176.300 -0.005 0.000 1.109 80 D CA 0.812 54.803 54.000 -0.015 0.000 0.702 80 D CB -0.995 39.785 40.800 -0.034 0.000 1.068 80 D HN 0.583 nan 8.370 nan 0.000 0.432 81 A N 0.508 123.361 122.820 0.055 0.000 2.295 81 A HA 0.622 4.941 4.320 -0.000 0.000 0.318 81 A C 1.349 178.926 177.584 -0.011 0.000 1.134 81 A CA 0.085 52.181 52.037 0.098 0.000 0.827 81 A CB 1.119 20.293 19.000 0.289 0.000 1.136 81 A HN 0.289 nan 8.150 nan 0.000 0.493 82 R N -0.391 120.056 120.500 -0.089 0.000 2.119 82 R HA 0.023 4.363 4.340 -0.000 0.000 0.222 82 R C -0.818 175.197 176.300 -0.475 0.000 1.088 82 R CA 1.202 57.078 56.100 -0.373 0.000 0.984 82 R CB -0.059 29.874 30.300 -0.611 0.000 0.884 82 R HN 0.709 nan 8.270 nan 0.000 0.447 83 Y N -1.611 118.747 120.300 0.097 0.000 2.477 83 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 83 Y C 0.205 176.144 175.900 0.065 0.000 0.981 83 Y CA -0.926 57.223 58.100 0.082 0.000 1.033 83 Y CB 2.392 40.914 38.460 0.103 0.000 1.245 83 Y HN 0.019 nan 8.280 nan 0.000 0.455 84 G N 0.332 109.237 108.800 0.175 0.000 2.667 84 G HA2 0.821 4.781 3.960 -0.000 0.000 0.298 84 G HA3 0.821 4.781 3.960 -0.000 0.000 0.298 84 G C -1.852 172.995 174.900 -0.088 0.000 1.377 84 G CA -0.711 44.398 45.100 0.015 0.000 0.964 84 G HN 0.866 nan 8.290 nan 0.000 0.493 85 A N 1.174 123.797 122.820 -0.328 0.000 2.606 85 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 85 A C -1.124 176.181 177.584 -0.465 0.000 1.082 85 A CA -0.621 51.154 52.037 -0.436 0.000 0.685 85 A CB 2.025 20.721 19.000 -0.507 0.000 1.284 85 A HN 1.137 nan 8.150 nan 0.000 0.408 86 M N 1.643 121.117 119.600 -0.210 0.000 2.326 86 M HA 0.549 5.029 4.480 -0.000 0.000 0.292 86 M C -1.531 174.934 176.300 0.274 0.000 1.081 86 M CA -0.369 54.943 55.300 0.019 0.000 0.919 86 M CB 1.979 34.584 32.600 0.008 0.000 1.634 86 M HN 0.903 nan 8.290 nan 0.000 0.451 87 E N 3.544 124.015 120.200 0.452 0.000 2.179 87 E HA 0.650 4.999 4.350 -0.000 0.000 0.275 87 E C -1.726 175.082 176.600 0.347 0.000 0.945 87 E CA -0.788 55.910 56.400 0.497 0.000 0.792 87 E CB 1.997 32.002 29.700 0.509 0.000 1.125 87 E HN 0.363 nan 8.360 nan 0.000 0.397 88 V N 4.332 124.431 119.914 0.308 0.000 2.540 88 V HA 0.415 4.535 4.120 -0.000 0.000 0.302 88 V C -0.369 175.844 176.094 0.199 0.000 1.035 88 V CA -0.748 61.669 62.300 0.196 0.000 0.873 88 V CB 1.169 33.128 31.823 0.227 0.000 0.992 88 V HN 0.886 nan 8.190 nan 0.000 0.428 89 H N 1.641 120.839 119.070 0.214 0.000 2.731 89 H HA 0.685 5.241 4.556 -0.000 0.000 0.368 89 H C -1.079 174.371 175.328 0.204 0.000 1.168 89 H CA -1.004 55.153 56.048 0.182 0.000 1.181 89 H CB 2.161 32.020 29.762 0.161 0.000 1.743 89 H HN 0.663 nan 8.280 nan 0.000 0.547 90 D N 0.239 120.826 120.400 0.312 0.000 2.478 90 D HA 0.098 4.738 4.640 -0.000 0.000 0.269 90 D C 0.951 177.451 176.300 0.333 0.000 1.232 90 D CA -0.812 53.335 54.000 0.245 0.000 1.059 90 D CB 1.081 41.968 40.800 0.145 0.000 1.104 90 D HN 0.570 nan 8.370 nan 0.000 0.566 91 R N -1.090 119.534 120.500 0.206 0.000 2.280 91 R HA -0.038 4.301 4.340 -0.000 0.000 0.207 91 R C 1.020 177.307 176.300 -0.022 0.000 1.043 91 R CA 0.752 56.942 56.100 0.151 0.000 1.006 91 R CB -0.081 30.273 30.300 0.090 0.000 0.885 91 R HN 0.518 nan 8.270 nan 0.000 0.467 92 Q N -0.326 119.466 119.800 -0.013 0.000 2.204 92 Q HA 0.054 4.394 4.340 -0.000 0.000 0.209 92 Q C -0.565 175.395 176.000 -0.067 0.000 0.861 92 Q CA -0.094 55.628 55.803 -0.135 0.000 0.971 92 Q CB 0.130 28.836 28.738 -0.053 0.000 1.095 92 Q HN 0.300 nan 8.270 nan 0.000 0.486 93 H N -0.331 118.777 119.070 0.063 0.000 2.992 93 H HA -0.125 4.431 4.556 -0.000 0.000 0.266 93 H C -0.537 174.821 175.328 0.050 0.000 1.200 93 H CA 0.825 56.876 56.048 0.005 0.000 1.135 93 H CB -1.884 27.809 29.762 -0.115 0.000 1.282 93 H HN 0.381 nan 8.280 nan 0.000 0.351 94 R N 0.369 120.982 120.500 0.188 0.000 2.490 94 R HA 0.400 4.740 4.340 -0.000 0.000 0.280 94 R C 0.321 176.718 176.300 0.163 0.000 1.077 94 R CA -0.568 55.611 56.100 0.132 0.000 1.065 94 R CB 1.326 31.678 30.300 0.086 0.000 1.003 94 R HN -0.086 nan 8.270 nan 0.000 0.470 95 V N 5.481 125.471 119.914 0.125 0.000 2.470 95 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 95 V C 1.333 177.476 176.094 0.082 0.000 1.040 95 V CA 0.306 62.690 62.300 0.140 0.000 1.008 95 V CB 0.829 32.721 31.823 0.114 0.000 0.990 95 V HN 0.726 nan 8.190 nan 0.000 0.477 96 L N 4.082 125.337 121.223 0.054 0.000 2.357 96 L HA 0.302 4.642 4.340 -0.000 0.000 0.211 96 L C 0.251 176.880 176.870 -0.402 0.000 1.075 96 L CA 0.498 55.240 54.840 -0.162 0.000 0.830 96 L CB 0.077 42.040 42.059 -0.160 0.000 0.996 96 L HN 0.681 nan 8.230 nan 0.000 0.467 97 H N -1.613 117.545 119.070 0.147 0.000 2.865 97 H HA 0.435 4.991 4.556 -0.000 0.000 0.362 97 H C -1.660 173.835 175.328 0.278 0.000 1.114 97 H CA -0.492 55.648 56.048 0.153 0.000 1.208 97 H CB 2.416 32.227 29.762 0.081 0.000 1.727 97 H HN -0.153 nan 8.280 nan 0.000 0.534 98 F N 3.983 124.062 119.950 0.216 0.000 2.745 98 F HA 0.502 5.029 4.527 -0.000 0.000 0.343 98 F C -1.578 174.342 175.800 0.200 0.000 1.196 98 F CA -0.836 57.296 58.000 0.220 0.000 1.021 98 F CB 0.880 40.021 39.000 0.234 0.000 1.297 98 F HN 0.397 nan 8.300 nan 0.000 0.486 99 V N 4.326 124.041 119.914 -0.331 0.000 2.769 99 V HA 0.885 5.004 4.120 -0.000 0.000 0.312 99 V C -1.574 174.197 176.094 -0.539 0.000 1.061 99 V CA -0.890 61.130 62.300 -0.467 0.000 0.931 99 V CB 1.453 33.117 31.823 -0.264 0.000 1.010 99 V HN 0.850 nan 8.190 nan 0.000 0.433 100 Y N 0.748 120.783 120.300 -0.442 0.000 2.656 100 Y HA 0.889 5.439 4.550 -0.000 0.000 0.334 100 Y C -0.824 174.972 175.900 -0.172 0.000 1.179 100 Y CA -0.821 57.062 58.100 -0.363 0.000 1.050 100 Y CB 1.472 39.644 38.460 -0.481 0.000 1.308 100 Y HN 0.984 nan 8.280 nan 0.000 0.456 101 E N -0.033 120.240 120.200 0.123 0.000 2.413 101 E HA 0.616 4.966 4.350 -0.000 0.000 0.277 101 E C 0.046 176.769 176.600 0.204 0.000 0.958 101 E CA -1.118 55.354 56.400 0.120 0.000 0.779 101 E CB 1.771 31.496 29.700 0.042 0.000 1.278 101 E HN 1.634 nan 8.360 nan 0.000 0.456 102 G N 1.239 110.141 108.800 0.171 0.000 2.201 102 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.212 102 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.212 102 G C -0.226 174.828 174.900 0.258 0.000 0.994 102 G CA -0.010 45.178 45.100 0.147 0.000 0.644 102 G HN 0.637 nan 8.290 nan 0.000 0.508 103 I N 2.663 123.392 120.570 0.265 0.000 2.433 103 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 103 I C -0.228 175.971 176.117 0.137 0.000 1.001 103 I CA -1.109 60.307 61.300 0.194 0.000 1.119 103 I CB 0.980 39.013 38.000 0.054 0.000 1.289 103 I HN 0.273 nan 8.210 nan 0.000 0.438 104 D N 5.277 125.732 120.400 0.093 0.000 2.382 104 D HA -0.075 4.565 4.640 -0.000 0.000 0.240 104 D C 0.585 176.923 176.300 0.063 0.000 1.146 104 D CA -0.161 53.879 54.000 0.067 0.000 0.897 104 D CB 1.453 42.281 40.800 0.046 0.000 1.197 104 D HN 0.577 nan 8.370 nan 0.000 0.432 105 E N 1.273 121.508 120.200 0.057 0.000 2.085 105 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 105 E C 1.642 178.261 176.600 0.032 0.000 0.994 105 E CA 1.694 58.127 56.400 0.055 0.000 0.801 105 E CB -0.056 29.668 29.700 0.041 0.000 0.743 105 E HN 0.630 nan 8.360 nan 0.000 0.453 106 E N -0.919 119.293 120.200 0.020 0.000 2.077 106 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 106 E C 2.052 178.648 176.600 -0.007 0.000 0.989 106 E CA 1.708 58.110 56.400 0.003 0.000 0.800 106 E CB -0.159 29.543 29.700 0.003 0.000 0.746 106 E HN 0.264 nan 8.360 nan 0.000 0.452 107 T N 0.740 115.295 114.554 0.002 0.000 2.777 107 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 107 T C 2.112 176.794 174.700 -0.031 0.000 1.040 107 T CA 0.943 63.039 62.100 -0.008 0.000 1.141 107 T CB -0.221 68.643 68.868 -0.006 0.000 0.868 107 T HN -0.031 nan 8.240 nan 0.000 0.444 108 V N 1.760 121.659 119.914 -0.024 0.000 2.282 108 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 108 V C 2.663 178.749 176.094 -0.014 0.000 1.057 108 V CA 1.768 64.051 62.300 -0.029 0.000 1.032 108 V CB -0.582 31.270 31.823 0.047 0.000 0.645 108 V HN 0.418 nan 8.190 nan 0.000 0.447 109 R N -0.442 120.055 120.500 -0.005 0.000 2.091 109 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 109 R C 2.537 178.804 176.300 -0.055 0.000 1.136 109 R CA 1.500 57.591 56.100 -0.015 0.000 0.959 109 R CB -0.377 29.914 30.300 -0.016 0.000 0.856 109 R HN 0.513 nan 8.270 nan 0.000 0.437 110 R N 0.424 120.869 120.500 -0.091 0.000 2.081 110 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 110 R C 2.335 178.572 176.300 -0.104 0.000 1.131 110 R CA 1.302 57.279 56.100 -0.206 0.000 0.960 110 R CB -0.397 29.749 30.300 -0.258 0.000 0.856 110 R HN 0.247 nan 8.270 nan 0.000 0.436 111 I N -0.137 120.434 120.570 0.000 0.000 2.226 111 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 111 I C 1.918 178.034 176.117 -0.001 0.000 1.100 111 I CA 1.385 62.707 61.300 0.036 0.000 1.374 111 I CB -0.552 37.421 38.000 -0.047 0.000 1.057 111 I HN 0.461 nan 8.210 nan 0.000 0.413 112 G N 0.867 109.666 108.800 -0.001 0.000 3.031 112 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.289 112 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.289 112 G C 0.343 175.275 174.900 0.054 0.000 1.393 112 G CA 0.260 45.400 45.100 0.066 0.000 1.010 112 G HN 0.588 nan 8.290 nan 0.000 0.579 113 H N 2.161 121.258 119.070 0.046 0.000 2.790 113 H HA 0.573 5.129 4.556 -0.000 0.000 0.358 113 H C 0.931 176.274 175.328 0.026 0.000 1.103 113 H CA -0.067 56.002 56.048 0.036 0.000 1.426 113 H CB 0.337 30.115 29.762 0.026 0.000 1.424 113 H HN 0.590 nan 8.280 nan 0.000 0.599 114 L N 2.965 124.225 121.223 0.061 0.000 2.464 114 L HA 0.161 4.501 4.340 -0.000 0.000 0.264 114 L C -1.531 175.271 176.870 -0.113 0.000 1.199 114 L CA -1.821 52.990 54.840 -0.049 0.000 0.818 114 L CB 0.138 42.211 42.059 0.022 0.000 1.102 114 L HN 0.550 nan 8.230 nan 0.000 0.473 115 P HA 0.084 nan 4.420 nan 0.000 0.272 115 P C -0.640 176.573 177.300 -0.144 0.000 1.223 115 P CA -0.246 62.713 63.100 -0.234 0.000 0.784 115 P CB 0.823 32.289 31.700 -0.390 0.000 0.923 116 K N 0.396 120.757 120.400 -0.065 0.000 2.353 116 K HA 0.222 4.541 4.320 -0.000 0.000 0.195 116 K C 0.828 177.398 176.600 -0.050 0.000 1.031 116 K CA 0.448 56.716 56.287 -0.033 0.000 1.079 116 K CB 0.038 32.534 32.500 -0.007 0.000 0.857 116 K HN 0.837 nan 8.250 nan 0.000 0.535 117 G N 2.122 110.874 108.800 -0.080 0.000 2.303 117 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 117 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 117 G C -0.197 174.626 174.900 -0.129 0.000 1.106 117 G CA -0.190 44.850 45.100 -0.099 0.000 0.900 117 G HN 0.081 nan 8.290 nan 0.000 0.495 118 L N -0.767 120.380 121.223 -0.126 0.000 2.491 118 L HA 0.842 5.182 4.340 -0.000 0.000 0.264 118 L C 1.958 178.721 176.870 -0.178 0.000 1.053 118 L CA -0.296 54.465 54.840 -0.131 0.000 0.858 118 L CB 0.371 42.370 42.059 -0.100 0.000 1.519 118 L HN 1.045 nan 8.230 nan 0.000 0.508 119 G N -0.121 108.575 108.800 -0.174 0.000 2.651 119 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.315 119 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.315 119 G C 0.793 175.531 174.900 -0.271 0.000 1.258 119 G CA 0.409 45.378 45.100 -0.218 0.000 1.002 119 G HN 0.414 nan 8.290 nan 0.000 0.551 120 V N 1.429 121.113 119.914 -0.384 0.000 2.626 120 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 120 V C 2.870 178.719 176.094 -0.408 0.000 1.067 120 V CA 1.918 63.912 62.300 -0.510 0.000 1.081 120 V CB -0.441 30.907 31.823 -0.790 0.000 0.686 120 V HN 0.539 nan 8.190 nan 0.000 0.468 121 I N 1.143 121.497 120.570 -0.360 0.000 2.353 121 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 121 I C 2.646 178.636 176.117 -0.211 0.000 1.119 121 I CA 1.779 62.910 61.300 -0.282 0.000 1.417 121 I CB -1.922 35.891 38.000 -0.312 0.000 1.078 121 I HN 0.356 nan 8.210 nan 0.000 0.421 122 G N 1.068 109.742 108.800 -0.211 0.000 2.442 122 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.219 122 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.219 122 G C 1.831 176.628 174.900 -0.172 0.000 1.141 122 G CA 0.330 45.314 45.100 -0.192 0.000 0.763 122 G HN 0.323 nan 8.290 nan 0.000 0.554 123 L N -0.256 120.864 121.223 -0.172 0.000 2.012 123 L HA 0.004 4.343 4.340 -0.000 0.000 0.210 123 L C 2.850 179.653 176.870 -0.111 0.000 1.073 123 L CA 1.155 55.912 54.840 -0.137 0.000 0.748 123 L CB -0.187 41.761 42.059 -0.186 0.000 0.891 123 L HN 0.229 nan 8.230 nan 0.000 0.431 124 L N -0.501 120.653 121.223 -0.116 0.000 2.201 124 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 124 L C 2.345 179.183 176.870 -0.053 0.000 1.105 124 L CA 1.062 55.869 54.840 -0.054 0.000 0.775 124 L CB -0.145 41.908 42.059 -0.010 0.000 0.913 124 L HN 0.272 nan 8.230 nan 0.000 0.440 125 I N -0.399 120.098 120.570 -0.122 0.000 2.286 125 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 125 I C 3.066 179.091 176.117 -0.153 0.000 1.104 125 I CA 1.282 62.463 61.300 -0.199 0.000 1.397 125 I CB -0.632 37.067 38.000 -0.502 0.000 1.072 125 I HN 0.291 nan 8.210 nan 0.000 0.417 126 E N 0.066 120.191 120.200 -0.125 0.000 2.072 126 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 126 E C 0.955 177.543 176.600 -0.019 0.000 0.985 126 E CA 1.663 58.035 56.400 -0.048 0.000 0.801 126 E CB -0.285 29.391 29.700 -0.040 0.000 0.750 126 E HN 0.449 nan 8.360 nan 0.000 0.452 127 D N -0.256 120.129 120.400 -0.025 0.000 2.404 127 D HA 0.224 4.863 4.640 -0.000 0.000 0.267 127 D C -2.867 173.430 176.300 -0.005 0.000 1.194 127 D CA -2.542 51.452 54.000 -0.009 0.000 0.910 127 D CB 1.499 42.297 40.800 -0.004 0.000 1.090 127 D HN 0.049 nan 8.370 nan 0.000 0.511 128 P HA 0.146 nan 4.420 nan 0.000 0.271 128 P C -0.813 176.493 177.300 0.010 0.000 1.380 128 P CA -0.053 63.052 63.100 0.008 0.000 0.992 128 P CB -0.110 31.595 31.700 0.009 0.000 1.230 129 K N 2.906 123.316 120.400 0.016 0.000 2.579 129 K HA 0.644 4.964 4.320 -0.000 0.000 0.284 129 K C -3.382 173.234 176.600 0.026 0.000 0.990 129 K CA -2.575 53.723 56.287 0.018 0.000 0.880 129 K CB 0.584 33.095 32.500 0.018 0.000 1.488 129 K HN -0.094 nan 8.250 nan 0.000 0.425 130 P HA 0.087 nan 4.420 nan 0.000 0.268 130 P C -1.279 176.050 177.300 0.048 0.000 1.205 130 P CA -0.397 62.717 63.100 0.024 0.000 0.771 130 P CB 0.370 32.078 31.700 0.013 0.000 0.858 131 L N 3.630 124.898 121.223 0.074 0.000 2.406 131 L HA 0.482 4.821 4.340 -0.000 0.000 0.272 131 L C -0.618 176.355 176.870 0.173 0.000 0.980 131 L CA -0.362 54.560 54.840 0.137 0.000 0.831 131 L CB 1.412 43.574 42.059 0.171 0.000 1.253 131 L HN 0.233 nan 8.230 nan 0.000 0.406 132 R N 5.348 125.947 120.500 0.166 0.000 2.534 132 R HA 0.805 5.145 4.340 -0.000 0.000 0.301 132 R C -1.617 174.831 176.300 0.246 0.000 0.961 132 R CA -0.720 55.495 56.100 0.192 0.000 0.871 132 R CB 1.688 32.076 30.300 0.147 0.000 1.170 132 R HN 0.608 nan 8.270 nan 0.000 0.446 133 L N 2.198 123.619 121.223 0.329 0.000 2.408 133 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 133 L C 0.142 177.175 176.870 0.272 0.000 0.986 133 L CA -0.794 54.209 54.840 0.273 0.000 0.820 133 L CB 2.235 44.441 42.059 0.245 0.000 1.303 133 L HN 0.501 nan 8.230 nan 0.000 0.411 134 D N 0.518 121.031 120.400 0.188 0.000 2.178 134 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 134 D C 0.121 176.515 176.300 0.157 0.000 0.980 134 D CA 1.636 55.728 54.000 0.154 0.000 0.842 134 D CB 0.254 41.115 40.800 0.102 0.000 0.948 134 D HN 0.436 nan 8.370 nan 0.000 0.472 135 D N -0.807 119.682 120.400 0.148 0.000 2.375 135 D HA 0.022 4.662 4.640 -0.000 0.000 0.241 135 D C 0.684 177.047 176.300 0.105 0.000 1.361 135 D CA -0.393 53.686 54.000 0.132 0.000 0.995 135 D CB 1.261 42.116 40.800 0.091 0.000 1.312 135 D HN -0.194 nan 8.370 nan 0.000 0.576 136 V N 3.563 123.545 119.914 0.113 0.000 2.490 136 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 136 V C 1.993 178.028 176.094 -0.098 0.000 1.061 136 V CA 3.018 65.299 62.300 -0.032 0.000 1.064 136 V CB -0.291 31.486 31.823 -0.077 0.000 0.670 136 V HN 0.673 nan 8.190 nan 0.000 0.461 137 S N 0.256 115.922 115.700 -0.057 0.000 2.447 137 S HA 0.016 4.485 4.470 -0.000 0.000 0.233 137 S C 1.920 176.486 174.600 -0.057 0.000 1.006 137 S CA 1.109 59.245 58.200 -0.106 0.000 0.957 137 S CB -0.387 62.784 63.200 -0.048 0.000 0.773 137 S HN 0.796 nan 8.310 nan 0.000 0.507 138 A N 0.956 123.770 122.820 -0.010 0.000 2.169 138 A HA 0.112 4.432 4.320 -0.000 0.000 0.212 138 A C 1.074 178.650 177.584 -0.014 0.000 1.153 138 A CA 0.087 52.120 52.037 -0.008 0.000 0.756 138 A CB -0.754 18.251 19.000 0.009 0.000 0.813 138 A HN 0.705 nan 8.150 nan 0.000 0.471 139 H N 0.642 119.658 119.070 -0.091 0.000 2.848 139 H HA 0.106 4.662 4.556 -0.000 0.000 0.341 139 H C -1.725 173.540 175.328 -0.105 0.000 1.060 139 H CA -1.244 54.745 56.048 -0.099 0.000 1.444 139 H CB 1.141 30.819 29.762 -0.141 0.000 1.446 139 H HN 0.021 nan 8.280 nan 0.000 0.583 140 P HA -0.112 nan 4.420 nan 0.000 0.218 140 P C 0.813 178.129 177.300 0.026 0.000 1.146 140 P CA 1.712 64.730 63.100 -0.136 0.000 0.813 140 P CB 0.128 31.697 31.700 -0.218 0.000 0.778 141 A N -0.989 122.006 122.820 0.292 0.000 2.208 141 A HA 0.055 4.374 4.320 -0.000 0.000 0.209 141 A C 1.313 178.873 177.584 -0.041 0.000 1.161 141 A CA 0.147 52.248 52.037 0.107 0.000 0.782 141 A CB -0.938 18.095 19.000 0.055 0.000 0.816 141 A HN 0.209 nan 8.150 nan 0.000 0.477 142 S N -0.253 115.421 115.700 -0.043 0.000 2.546 142 S HA 0.157 4.627 4.470 -0.000 0.000 0.290 142 S C 0.895 175.385 174.600 -0.184 0.000 1.290 142 S CA -0.101 57.989 58.200 -0.182 0.000 1.069 142 S CB 0.136 63.222 63.200 -0.190 0.000 0.846 142 S HN 0.424 nan 8.310 nan 0.000 0.495 143 I N 4.403 124.831 120.570 -0.236 0.000 3.645 143 I HA 0.315 4.485 4.170 -0.000 0.000 0.300 143 I C 0.908 176.886 176.117 -0.232 0.000 1.260 143 I CA 0.962 62.143 61.300 -0.197 0.000 1.365 143 I CB -0.439 37.458 38.000 -0.172 0.000 1.077 143 I HN 1.003 nan 8.210 nan 0.000 0.439 144 G N 0.535 109.113 108.800 -0.370 0.000 2.699 144 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 144 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 144 G C -0.640 173.965 174.900 -0.491 0.000 1.301 144 G CA -0.721 44.117 45.100 -0.437 0.000 0.816 144 G HN 0.077 nan 8.290 nan 0.000 0.595 145 F N 1.798 121.630 119.950 -0.196 0.000 2.371 145 F HA 0.583 5.110 4.527 -0.000 0.000 0.329 145 F C -0.443 175.263 175.800 -0.157 0.000 1.107 145 F CA -1.399 56.420 58.000 -0.302 0.000 1.137 145 F CB 0.520 39.304 39.000 -0.360 0.000 1.214 145 F HN 0.464 nan 8.300 nan 0.000 0.536 146 P HA 0.270 nan 4.420 nan 0.000 0.276 146 P C -2.750 174.619 177.300 0.115 0.000 1.261 146 P CA -1.486 61.685 63.100 0.118 0.000 0.800 146 P CB -0.078 31.698 31.700 0.127 0.000 1.066 147 P HA -0.048 nan 4.420 nan 0.000 0.266 147 P C -0.367 176.936 177.300 0.005 0.000 1.193 147 P CA 0.591 63.634 63.100 -0.095 0.000 0.770 147 P CB -0.229 31.405 31.700 -0.110 0.000 0.836 148 Y N -2.759 117.574 120.300 0.056 0.000 4.779 148 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 148 Y C 1.174 177.079 175.900 0.008 0.000 0.973 148 Y CA 0.878 58.994 58.100 0.026 0.000 1.792 148 Y CB -2.220 36.249 38.460 0.016 0.000 1.120 148 Y HN 0.536 nan 8.280 nan 0.000 0.450 149 H N 4.115 123.182 119.070 -0.005 0.000 2.928 149 H HA 0.137 4.693 4.556 -0.000 0.000 0.338 149 H C -2.212 172.968 175.328 -0.247 0.000 1.047 149 H CA -1.000 54.972 56.048 -0.126 0.000 1.435 149 H CB 0.933 30.631 29.762 -0.107 0.000 1.428 149 H HN -0.030 nan 8.280 nan 0.000 0.590 150 P HA 0.055 nan 4.420 nan 0.000 0.266 150 P C -2.520 174.570 177.300 -0.350 0.000 1.195 150 P CA -0.821 62.127 63.100 -0.252 0.000 0.768 150 P CB -0.092 31.372 31.700 -0.394 0.000 0.838 151 P HA 0.145 nan 4.420 nan 0.000 0.265 151 P C -0.520 176.655 177.300 -0.209 0.000 1.193 151 P CA 0.823 63.762 63.100 -0.269 0.000 0.765 151 P CB 0.349 32.019 31.700 -0.050 0.000 0.823 152 M N 2.213 121.692 119.600 -0.202 0.000 2.433 152 M HA 0.429 4.909 4.480 -0.000 0.000 0.290 152 M C 0.717 177.209 176.300 0.321 0.000 1.173 152 M CA -0.541 54.837 55.300 0.130 0.000 0.905 152 M CB 3.658 36.355 32.600 0.162 0.000 1.692 152 M HN 0.261 nan 8.290 nan 0.000 0.462 153 R N 0.351 121.031 120.500 0.299 0.000 2.580 153 R HA 0.288 4.628 4.340 -0.000 0.000 0.169 153 R C 0.149 176.634 176.300 0.308 0.000 1.399 153 R CA 0.697 56.955 56.100 0.265 0.000 1.206 153 R CB 0.239 30.647 30.300 0.180 0.000 1.215 153 R HN 0.836 nan 8.270 nan 0.000 0.486 154 T N -0.714 114.022 114.554 0.303 0.000 2.918 154 T HA 0.323 4.672 4.350 -0.000 0.000 0.302 154 T C -0.365 174.738 174.700 0.671 0.000 1.045 154 T CA -0.311 62.025 62.100 0.392 0.000 1.114 154 T CB 1.006 69.996 68.868 0.202 0.000 0.965 154 T HN 0.197 nan 8.240 nan 0.000 0.540 155 F N 2.550 122.786 119.950 0.477 0.000 2.596 155 F HA 0.637 5.164 4.527 0.000 0.000 0.311 155 F C -2.051 173.738 175.800 -0.018 0.000 1.116 155 F CA -1.620 56.529 58.000 0.248 0.000 0.957 155 F CB 1.894 40.983 39.000 0.148 0.000 1.250 155 F HN 0.720 nan 8.300 nan 0.000 0.444 156 L N 5.342 125.843 121.223 -1.204 0.000 2.439 156 L HA 0.939 5.279 4.340 -0.000 0.000 0.270 156 L C -1.131 175.052 176.870 -1.144 0.000 0.972 156 L CA -0.169 54.048 54.840 -1.038 0.000 0.836 156 L CB 1.787 43.141 42.059 -1.175 0.000 1.255 156 L HN 0.771 nan 8.230 nan 0.000 0.404 157 G N 3.811 112.173 108.800 -0.730 0.000 2.638 157 G HA2 0.695 4.655 3.960 -0.000 0.000 0.302 157 G HA3 0.695 4.655 3.960 -0.000 0.000 0.302 157 G C -1.597 173.256 174.900 -0.078 0.000 1.365 157 G CA -0.193 44.707 45.100 -0.334 0.000 0.987 157 G HN 1.177 nan 8.290 nan 0.000 0.495 158 V N -0.994 118.910 119.914 -0.015 0.000 3.007 158 V HA 0.903 5.023 4.120 -0.000 0.000 0.311 158 V C -2.773 173.353 176.094 0.053 0.000 1.120 158 V CA -2.716 59.591 62.300 0.012 0.000 0.980 158 V CB 2.572 34.387 31.823 -0.012 0.000 1.033 158 V HN 0.642 nan 8.190 nan 0.000 0.429 159 P HA 0.308 nan 4.420 nan 0.000 0.278 159 P C -0.626 176.711 177.300 0.062 0.000 1.238 159 P CA -0.141 62.997 63.100 0.063 0.000 0.794 159 P CB 1.541 33.263 31.700 0.036 0.000 0.955 160 V N 4.673 124.641 119.914 0.088 0.000 2.318 160 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 160 V C 0.806 176.977 176.094 0.128 0.000 1.030 160 V CA -0.006 62.360 62.300 0.110 0.000 0.844 160 V CB -0.189 31.715 31.823 0.136 0.000 1.015 160 V HN 0.736 nan 8.190 nan 0.000 0.460 161 R N 3.846 124.404 120.500 0.096 0.000 2.747 161 R HA 0.893 5.233 4.340 -0.000 0.000 0.272 161 R C -1.464 174.865 176.300 0.049 0.000 1.032 161 R CA -0.846 55.242 56.100 -0.021 0.000 0.896 161 R CB 2.173 32.409 30.300 -0.107 0.000 1.253 161 R HN 0.375 nan 8.270 nan 0.000 0.461 162 V N -2.198 117.703 119.914 -0.022 0.000 3.164 162 V HA 0.546 4.666 4.120 -0.000 0.000 0.313 162 V C 1.098 177.174 176.094 -0.030 0.000 1.188 162 V CA -1.138 61.182 62.300 0.034 0.000 1.058 162 V CB 1.947 33.846 31.823 0.126 0.000 1.110 162 V HN 0.905 nan 8.190 nan 0.000 0.453 163 R N -0.409 120.089 120.500 -0.003 0.000 2.091 163 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 163 R C 1.667 177.948 176.300 -0.031 0.000 1.136 163 R CA 2.480 58.571 56.100 -0.014 0.000 0.959 163 R CB -0.286 30.016 30.300 0.002 0.000 0.856 163 R HN 0.928 nan 8.270 nan 0.000 0.437 164 D N -0.454 119.932 120.400 -0.023 0.000 2.224 164 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 164 D C 0.097 176.347 176.300 -0.083 0.000 0.965 164 D CA 1.038 55.022 54.000 -0.026 0.000 0.852 164 D CB 0.269 41.079 40.800 0.016 0.000 0.947 164 D HN 0.317 nan 8.370 nan 0.000 0.494 165 E N -0.968 119.114 120.200 -0.198 0.000 2.400 165 E HA 0.227 4.577 4.350 -0.000 0.000 0.285 165 E C -1.729 174.458 176.600 -0.688 0.000 1.005 165 E CA -0.327 55.851 56.400 -0.369 0.000 0.816 165 E CB 1.595 31.071 29.700 -0.373 0.000 1.220 165 E HN -0.177 nan 8.360 nan 0.000 0.426 166 S N 2.442 117.829 115.700 -0.522 0.000 2.509 166 S HA 0.551 5.021 4.470 -0.000 0.000 0.297 166 S C -0.459 173.847 174.600 -0.490 0.000 1.118 166 S CA -0.388 57.525 58.200 -0.478 0.000 1.074 166 S CB 0.443 63.559 63.200 -0.141 0.000 1.038 166 S HN 0.464 nan 8.310 nan 0.000 0.498 167 F N 2.215 122.124 119.950 -0.068 0.000 2.752 167 F HA 0.516 5.042 4.527 -0.001 0.000 0.310 167 F C 1.269 176.737 175.800 -0.552 0.000 1.097 167 F CA 0.215 58.058 58.000 -0.261 0.000 1.238 167 F CB 0.600 39.525 39.000 -0.126 0.000 1.061 167 F HN 0.737 nan 8.300 nan 0.000 0.591 168 G N -0.731 108.040 108.800 -0.048 0.000 2.340 168 G HA2 0.481 4.440 3.960 -0.000 0.000 0.299 168 G HA3 0.481 4.440 3.960 -0.000 0.000 0.299 168 G C -1.556 173.470 174.900 0.210 0.000 1.291 168 G CA -0.640 44.524 45.100 0.107 0.000 0.841 168 G HN -0.198 nan 8.290 nan 0.000 0.500 169 T N 0.237 114.948 114.554 0.263 0.000 2.971 169 T HA 0.531 4.881 4.350 -0.000 0.000 0.304 169 T C -1.379 173.521 174.700 0.333 0.000 1.038 169 T CA -0.371 61.894 62.100 0.275 0.000 1.007 169 T CB 1.822 70.861 68.868 0.285 0.000 1.055 169 T HN 0.796 nan 8.240 nan 0.000 0.451 170 L N 5.017 126.373 121.223 0.222 0.000 2.287 170 L HA 0.773 5.113 4.340 -0.000 0.000 0.287 170 L C -1.434 175.516 176.870 0.133 0.000 1.022 170 L CA -0.567 54.343 54.840 0.117 0.000 0.814 170 L CB 0.150 42.226 42.059 0.028 0.000 1.217 170 L HN 0.729 nan 8.230 nan 0.000 0.420 171 Y N 3.535 123.797 120.300 -0.063 0.000 2.571 171 Y HA 0.817 5.367 4.550 -0.000 0.000 0.341 171 Y C -1.776 174.009 175.900 -0.191 0.000 1.076 171 Y CA -1.695 56.268 58.100 -0.229 0.000 1.029 171 Y CB 1.100 39.453 38.460 -0.180 0.000 1.308 171 Y HN 0.450 nan 8.280 nan 0.000 0.461 172 L N 2.686 123.754 121.223 -0.258 0.000 2.388 172 L HA 0.878 5.218 4.340 -0.000 0.000 0.264 172 L C -0.573 176.291 176.870 -0.011 0.000 0.998 172 L CA -0.925 53.825 54.840 -0.150 0.000 0.817 172 L CB 2.904 44.788 42.059 -0.291 0.000 1.338 172 L HN 1.007 nan 8.230 nan 0.000 0.414 173 T N -3.555 111.224 114.554 0.374 0.000 2.883 173 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 173 T C -0.862 174.183 174.700 0.575 0.000 1.117 173 T CA -0.673 61.781 62.100 0.589 0.000 1.006 173 T CB 1.918 71.129 68.868 0.571 0.000 1.191 173 T HN 0.569 nan 8.240 nan 0.000 0.508 174 D N 0.319 120.988 120.400 0.448 0.000 2.746 174 D HA -0.125 4.515 4.640 -0.000 0.000 0.241 174 D C -0.006 176.302 176.300 0.013 0.000 1.140 174 D CA 0.893 55.009 54.000 0.193 0.000 0.707 174 D CB -0.737 40.206 40.800 0.240 0.000 1.034 174 D HN 0.875 nan 8.370 nan 0.000 0.423 175 K N 0.170 120.409 120.400 -0.269 0.000 2.527 175 K HA 0.055 4.375 4.320 -0.000 0.000 0.278 175 K C 0.191 176.670 176.600 -0.202 0.000 0.981 175 K CA 0.261 56.313 56.287 -0.391 0.000 1.009 175 K CB 0.478 32.429 32.500 -0.914 0.000 0.895 175 K HN 0.059 nan 8.250 nan 0.000 0.493 176 T N 4.022 118.492 114.554 -0.140 0.000 2.934 176 T HA -0.085 4.265 4.350 -0.000 0.000 0.321 176 T C 0.193 174.839 174.700 -0.090 0.000 1.080 176 T CA 1.237 63.279 62.100 -0.096 0.000 1.132 176 T CB -0.216 68.607 68.868 -0.075 0.000 1.039 176 T HN 0.941 nan 8.240 nan 0.000 0.543 177 N N 0.703 119.365 118.700 -0.063 0.000 2.741 177 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 177 N C 0.845 176.325 175.510 -0.050 0.000 1.115 177 N CA 0.431 53.452 53.050 -0.049 0.000 0.724 177 N CB -1.249 37.211 38.487 -0.045 0.000 1.090 177 N HN 1.120 nan 8.380 nan 0.000 0.558 178 G N -1.348 107.420 108.800 -0.054 0.000 2.168 178 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.263 178 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.263 178 G C 0.015 174.876 174.900 -0.064 0.000 0.977 178 G CA 0.601 45.677 45.100 -0.041 0.000 0.659 178 G HN 0.391 nan 8.290 nan 0.000 0.533 179 Q N 0.588 120.322 119.800 -0.109 0.000 2.306 179 Q HA 0.425 4.765 4.340 -0.000 0.000 0.241 179 Q C -1.978 173.911 176.000 -0.186 0.000 0.948 179 Q CA -1.719 54.012 55.803 -0.119 0.000 0.886 179 Q CB 1.024 29.692 28.738 -0.118 0.000 1.227 179 Q HN 0.358 nan 8.270 nan 0.000 0.457 180 P HA 0.155 nan 4.420 nan 0.000 0.274 180 P C -0.625 176.589 177.300 -0.143 0.000 1.231 180 P CA -0.285 62.766 63.100 -0.081 0.000 0.790 180 P CB 0.389 32.105 31.700 0.025 0.000 0.951 181 F N 0.641 120.619 119.950 0.045 0.000 2.563 181 F HA 0.091 4.618 4.527 -0.000 0.000 0.363 181 F C 1.796 177.611 175.800 0.025 0.000 1.123 181 F CA 0.742 58.758 58.000 0.027 0.000 1.307 181 F CB 0.082 39.093 39.000 0.018 0.000 1.115 181 F HN 0.278 nan 8.300 nan 0.000 0.592 182 S N 0.598 116.413 115.700 0.191 0.000 2.722 182 S HA 0.228 4.697 4.470 -0.000 0.000 0.292 182 S C 0.704 175.364 174.600 0.101 0.000 1.135 182 S CA -0.585 57.681 58.200 0.109 0.000 1.003 182 S CB 1.436 64.676 63.200 0.066 0.000 1.067 182 S HN 0.679 nan 8.310 nan 0.000 0.546 183 D N 0.396 120.837 120.400 0.068 0.000 2.123 183 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 183 D C 1.097 177.423 176.300 0.045 0.000 0.992 183 D CA 1.718 55.749 54.000 0.052 0.000 0.833 183 D CB -0.218 40.605 40.800 0.039 0.000 0.954 183 D HN 0.565 nan 8.370 nan 0.000 0.455 184 D N 0.107 120.533 120.400 0.043 0.000 2.117 184 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 184 D C 1.574 177.899 176.300 0.042 0.000 0.987 184 D CA 0.913 54.934 54.000 0.035 0.000 0.829 184 D CB -0.354 40.463 40.800 0.029 0.000 0.961 184 D HN 0.328 nan 8.370 nan 0.000 0.460 185 D N 0.439 120.881 120.400 0.070 0.000 2.117 185 D HA -0.153 4.486 4.640 -0.000 0.000 0.197 185 D C 1.915 178.239 176.300 0.040 0.000 0.987 185 D CA 0.746 54.798 54.000 0.088 0.000 0.829 185 D CB -0.246 40.678 40.800 0.206 0.000 0.961 185 D HN 0.410 nan 8.370 nan 0.000 0.460 186 E N 0.527 120.749 120.200 0.036 0.000 2.051 186 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 186 E C 2.141 178.740 176.600 -0.002 0.000 0.991 186 E CA 0.863 57.263 56.400 -0.001 0.000 0.799 186 E CB 0.129 29.838 29.700 0.014 0.000 0.748 186 E HN -0.018 nan 8.360 nan 0.000 0.449 187 V N 1.350 121.270 119.914 0.011 0.000 2.332 187 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 187 V C 2.466 178.561 176.094 0.002 0.000 1.055 187 V CA 1.656 63.960 62.300 0.007 0.000 1.038 187 V CB -0.553 31.277 31.823 0.012 0.000 0.651 187 V HN 0.367 nan 8.190 nan 0.000 0.450 188 L N 0.012 121.236 121.223 0.003 0.000 2.017 188 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 188 L C 2.330 179.192 176.870 -0.013 0.000 1.073 188 L CA 1.930 56.768 54.840 -0.003 0.000 0.745 188 L CB -0.554 41.506 42.059 0.001 0.000 0.894 188 L HN 0.129 nan 8.230 nan 0.000 0.432 189 V N -0.424 119.476 119.914 -0.023 0.000 2.427 189 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 189 V C 2.570 178.648 176.094 -0.027 0.000 1.051 189 V CA 1.812 64.088 62.300 -0.040 0.000 1.048 189 V CB -0.654 31.122 31.823 -0.079 0.000 0.666 189 V HN 0.559 nan 8.190 nan 0.000 0.456 190 Q N -0.185 119.604 119.800 -0.018 0.000 2.124 190 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 190 Q C 2.431 178.431 176.000 -0.000 0.000 0.977 190 Q CA 1.795 57.595 55.803 -0.006 0.000 0.850 190 Q CB -0.368 28.369 28.738 -0.002 0.000 0.901 190 Q HN 0.687 nan 8.270 nan 0.000 0.429 191 A N 0.692 123.511 122.820 -0.002 0.000 1.898 191 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 191 A C 2.046 179.629 177.584 -0.001 0.000 1.181 191 A CA 0.984 53.021 52.037 0.000 0.000 0.620 191 A CB -0.589 18.410 19.000 -0.001 0.000 0.819 191 A HN 0.271 nan 8.150 nan 0.000 0.442 192 L N -0.715 120.504 121.223 -0.008 0.000 2.046 192 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 192 L C 3.087 179.955 176.870 -0.003 0.000 1.077 192 L CA 1.058 55.892 54.840 -0.010 0.000 0.747 192 L CB -0.585 41.462 42.059 -0.021 0.000 0.896 192 L HN 0.422 nan 8.230 nan 0.000 0.432 193 A N 0.108 122.929 122.820 0.001 0.000 1.940 193 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 193 A C 2.526 180.129 177.584 0.031 0.000 1.176 193 A CA 1.767 53.815 52.037 0.017 0.000 0.631 193 A CB -0.661 18.351 19.000 0.021 0.000 0.814 193 A HN 0.414 nan 8.150 nan 0.000 0.446 194 A N -0.235 122.599 122.820 0.024 0.000 1.930 194 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 194 A C 2.479 180.082 177.584 0.032 0.000 1.175 194 A CA 1.934 53.990 52.037 0.032 0.000 0.627 194 A CB -0.904 18.109 19.000 0.022 0.000 0.815 194 A HN 1.011 nan 8.150 nan 0.000 0.443 195 A N -0.053 122.778 122.820 0.017 0.000 1.898 195 A HA 0.184 4.503 4.320 -0.000 0.000 0.216 195 A C 2.501 180.090 177.584 0.008 0.000 1.181 195 A CA 1.974 54.017 52.037 0.010 0.000 0.620 195 A CB -1.028 17.971 19.000 -0.001 0.000 0.819 195 A HN 1.057 nan 8.150 nan 0.000 0.442 196 A N -0.413 122.412 122.820 0.008 0.000 1.940 196 A HA 0.094 4.414 4.320 -0.000 0.000 0.219 196 A C 2.381 179.981 177.584 0.025 0.000 1.176 196 A CA 1.950 53.987 52.037 0.000 0.000 0.631 196 A CB -1.362 17.639 19.000 0.002 0.000 0.814 196 A HN 0.732 nan 8.150 nan 0.000 0.446 197 G N 0.106 108.954 108.800 0.080 0.000 2.418 197 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 197 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 197 G C 1.519 176.505 174.900 0.143 0.000 1.158 197 G CA 1.148 46.358 45.100 0.183 0.000 0.771 197 G HN 0.492 nan 8.290 nan 0.000 0.545 198 I N 1.341 121.956 120.570 0.076 0.000 2.226 198 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 198 I C 3.286 179.393 176.117 -0.018 0.000 1.100 198 I CA 0.938 62.263 61.300 0.041 0.000 1.374 198 I CB -0.201 37.816 38.000 0.028 0.000 1.057 198 I HN 0.250 nan 8.210 nan 0.000 0.413 199 A N 0.400 123.197 122.820 -0.039 0.000 1.902 199 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 199 A C 2.424 179.921 177.584 -0.144 0.000 1.181 199 A CA 1.703 53.693 52.037 -0.078 0.000 0.623 199 A CB -0.913 18.043 19.000 -0.075 0.000 0.818 199 A HN 0.241 nan 8.150 nan 0.000 0.443 200 V N -0.157 119.638 119.914 -0.199 0.000 2.358 200 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 200 V C 3.054 178.817 176.094 -0.552 0.000 1.047 200 V CA 1.868 63.930 62.300 -0.398 0.000 1.035 200 V CB -1.246 30.269 31.823 -0.514 0.000 0.658 200 V HN 0.613 nan 8.190 nan 0.000 0.452 201 A N 0.435 122.977 122.820 -0.463 0.000 1.908 201 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 201 A C 2.078 179.574 177.584 -0.146 0.000 1.181 201 A CA 2.400 54.271 52.037 -0.276 0.000 0.627 201 A CB -0.803 18.239 19.000 0.069 0.000 0.818 201 A HN 0.602 nan 8.150 nan 0.000 0.445 202 N N 0.103 118.737 118.700 -0.110 0.000 2.171 202 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 202 N C 1.732 177.193 175.510 -0.082 0.000 1.021 202 N CA 1.717 54.726 53.050 -0.069 0.000 0.854 202 N CB -0.396 38.060 38.487 -0.051 0.000 0.994 202 N HN 0.332 nan 8.380 nan 0.000 0.426 203 A N 0.949 123.699 122.820 -0.117 0.000 1.940 203 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 203 A C 2.130 179.664 177.584 -0.083 0.000 1.176 203 A CA 1.208 53.186 52.037 -0.098 0.000 0.631 203 A CB -0.467 18.462 19.000 -0.118 0.000 0.814 203 A HN 0.350 nan 8.150 nan 0.000 0.446 204 R N -0.634 119.792 120.500 -0.123 0.000 2.189 204 R HA 0.067 4.407 4.340 -0.000 0.000 0.218 204 R C 1.874 178.154 176.300 -0.033 0.000 1.074 204 R CA 0.829 56.882 56.100 -0.079 0.000 0.991 204 R CB -0.423 29.812 30.300 -0.108 0.000 0.883 204 R HN 0.504 nan 8.270 nan 0.000 0.457 205 L N -0.330 120.873 121.223 -0.033 0.000 2.023 205 L HA -0.182 4.158 4.340 -0.000 0.000 0.205 205 L C 3.136 179.999 176.870 -0.012 0.000 1.073 205 L CA 1.881 56.714 54.840 -0.012 0.000 0.745 205 L CB -1.064 40.989 42.059 -0.008 0.000 0.900 205 L HN 0.281 nan 8.230 nan 0.000 0.435 206 Y N 0.029 120.318 120.300 -0.020 0.000 2.207 206 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 206 Y C 1.886 177.781 175.900 -0.009 0.000 1.156 206 Y CA 1.711 59.802 58.100 -0.015 0.000 1.182 206 Y CB -1.108 37.339 38.460 -0.020 0.000 0.979 206 Y HN 0.446 nan 8.280 nan 0.000 0.521 207 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 207 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 207 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 207 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481