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 2b1k_1_A DATA FIRST_RESID 36 DATA SEQUENCE LESALIGKPV PKFRLESLDN PGQFYQADVL TQGKPVLLNV WATWCPTCRA DATA SEQUENCE EHQYLNQLSA QGIRVVGMNY KDDRQKAISW LKELGNPYAL SLFDGDGMLG DATA SEQUENCE LDLGVYGAPE TFLIDGNGII RYRHAGDLNP RVWEEEIKPL WEKYSKEAA 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.810 176.870 -0.099 0.000 1.165 36 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 36 L CB 0.000 42.187 42.059 0.214 0.000 0.961 37 E N 0.573 120.758 120.200 -0.025 0.000 2.373 37 E HA 0.490 4.841 4.350 0.001 0.000 0.263 37 E C -1.104 175.453 176.600 -0.073 0.000 1.073 37 E CA 0.285 56.651 56.400 -0.056 0.000 0.894 37 E CB 1.470 31.167 29.700 -0.004 0.000 1.008 37 E HN 0.461 nan 8.360 nan 0.000 0.420 38 S N 1.874 117.524 115.700 -0.084 0.000 2.541 38 S HA 0.662 5.133 4.470 0.001 0.000 0.280 38 S C -0.248 174.345 174.600 -0.012 0.000 1.112 38 S CA -0.092 58.072 58.200 -0.060 0.000 0.925 38 S CB 1.310 64.462 63.200 -0.080 0.000 1.067 38 S HN 0.591 nan 8.310 nan 0.000 0.479 39 A N 3.813 126.637 122.820 0.008 0.000 2.251 39 A HA 0.362 4.683 4.320 0.001 0.000 0.209 39 A C 1.203 178.803 177.584 0.027 0.000 1.187 39 A CA 0.144 52.192 52.037 0.019 0.000 0.823 39 A CB -0.431 18.581 19.000 0.021 0.000 0.846 39 A HN 0.785 nan 8.150 nan 0.000 0.486 40 L N 0.258 121.505 121.223 0.040 0.000 2.585 40 L HA 0.167 4.508 4.340 0.001 0.000 0.226 40 L C -0.127 176.776 176.870 0.056 0.000 1.113 40 L CA -0.337 54.535 54.840 0.053 0.000 0.876 40 L CB -0.044 42.064 42.059 0.082 0.000 1.072 40 L HN 0.217 nan 8.230 nan 0.000 0.468 41 I N 1.476 122.074 120.570 0.047 0.000 2.742 41 I HA 0.022 4.192 4.170 0.001 0.000 0.287 41 I C 1.482 177.626 176.117 0.044 0.000 1.186 41 I CA 1.133 62.462 61.300 0.049 0.000 1.417 41 I CB -0.409 37.616 38.000 0.041 0.000 1.377 41 I HN 0.396 nan 8.210 nan 0.000 0.556 42 G N 5.809 114.633 108.800 0.039 0.000 2.175 42 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 42 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 42 G C 0.380 175.294 174.900 0.022 0.000 0.982 42 G CA -0.266 44.853 45.100 0.031 0.000 0.641 42 G HN 0.556 nan 8.290 nan 0.000 0.527 43 K N 1.286 121.700 120.400 0.024 0.000 2.221 43 K HA 0.579 4.899 4.320 0.001 0.000 0.243 43 K C -2.456 174.153 176.600 0.014 0.000 0.968 43 K CA -2.022 54.276 56.287 0.019 0.000 0.846 43 K CB 2.480 34.992 32.500 0.021 0.000 1.141 43 K HN 0.046 nan 8.250 nan 0.000 0.434 44 P HA 0.043 nan 4.420 nan 0.000 0.274 44 P C -0.236 177.070 177.300 0.010 0.000 1.246 44 P CA -0.431 62.672 63.100 0.006 0.000 0.795 44 P CB 0.601 32.302 31.700 0.002 0.000 1.006 45 V N 3.279 123.202 119.914 0.015 0.000 2.673 45 V HA 0.033 4.153 4.120 0.001 0.000 0.303 45 V C -1.693 174.430 176.094 0.049 0.000 1.046 45 V CA -0.699 61.618 62.300 0.029 0.000 1.126 45 V CB -0.692 31.174 31.823 0.071 0.000 0.934 45 V HN 0.609 nan 8.190 nan 0.000 0.487 46 P HA 0.121 nan 4.420 nan 0.000 0.269 46 P C -0.444 176.937 177.300 0.134 0.000 1.209 46 P CA -0.309 62.839 63.100 0.079 0.000 0.776 46 P CB 0.365 32.103 31.700 0.065 0.000 0.876 47 K N 2.846 123.278 120.400 0.053 0.000 2.382 47 K HA 0.384 4.705 4.320 0.001 0.000 0.275 47 K C 0.166 176.827 176.600 0.101 0.000 1.009 47 K CA 0.447 56.718 56.287 -0.026 0.000 0.970 47 K CB -0.238 32.240 32.500 -0.036 0.000 0.934 47 K HN 0.561 nan 8.250 nan 0.000 0.479 48 F N -1.689 118.269 119.950 0.014 0.000 2.773 48 F HA 0.547 5.074 4.527 0.001 0.000 0.314 48 F C -1.183 174.650 175.800 0.056 0.000 1.160 48 F CA -1.396 56.619 58.000 0.026 0.000 0.920 48 F CB 1.435 40.447 39.000 0.019 0.000 1.323 48 F HN 0.381 nan 8.300 nan 0.000 0.457 49 R N 2.410 123.159 120.500 0.415 0.000 2.631 49 R HA 0.695 5.036 4.340 0.001 0.000 0.289 49 R C -2.407 174.165 176.300 0.453 0.000 1.303 49 R CA -0.375 55.927 56.100 0.337 0.000 0.989 49 R CB 1.006 31.388 30.300 0.137 0.000 1.208 49 R HN 0.865 nan 8.270 nan 0.000 0.461 50 L N 2.126 123.680 121.223 0.552 0.000 2.354 50 L HA 0.511 4.852 4.340 0.001 0.000 0.269 50 L C 0.002 177.064 176.870 0.320 0.000 1.005 50 L CA -0.993 54.082 54.840 0.391 0.000 0.819 50 L CB 2.192 44.371 42.059 0.200 0.000 1.311 50 L HN 0.582 nan 8.230 nan 0.000 0.423 51 E N 1.084 121.351 120.200 0.113 0.000 2.343 51 E HA 0.124 4.475 4.350 0.001 0.000 0.269 51 E C -0.419 176.162 176.600 -0.033 0.000 1.047 51 E CA -0.337 55.849 56.400 -0.357 0.000 0.874 51 E CB 1.472 30.887 29.700 -0.475 0.000 1.033 51 E HN 0.506 nan 8.360 nan 0.000 0.409 52 S N 3.499 119.162 115.700 -0.062 0.000 2.549 52 S HA -0.028 4.442 4.470 0.001 0.000 0.283 52 S C 1.044 175.663 174.600 0.032 0.000 1.320 52 S CA -0.574 57.707 58.200 0.135 0.000 1.058 52 S CB 0.717 64.043 63.200 0.211 0.000 0.882 52 S HN 0.608 nan 8.310 nan 0.000 0.498 53 L N 4.170 125.443 121.223 0.083 0.000 2.017 53 L HA -0.000 4.341 4.340 0.001 0.000 0.208 53 L C 1.534 178.381 176.870 -0.038 0.000 1.073 53 L CA 2.299 57.148 54.840 0.015 0.000 0.745 53 L CB -0.563 41.567 42.059 0.119 0.000 0.894 53 L HN 0.871 nan 8.230 nan 0.000 0.432 54 D N -2.566 117.852 120.400 0.030 0.000 2.363 54 D HA 0.059 4.699 4.640 0.001 0.000 0.214 54 D C -0.184 176.124 176.300 0.012 0.000 1.093 54 D CA -0.001 54.013 54.000 0.022 0.000 0.837 54 D CB -0.459 40.380 40.800 0.066 0.000 0.948 54 D HN 0.313 nan 8.370 nan 0.000 0.507 55 N N 1.716 120.418 118.700 0.003 0.000 2.791 55 N HA 0.211 4.951 4.740 0.001 0.000 0.265 55 N C -2.796 172.671 175.510 -0.073 0.000 1.580 55 N CA -1.031 52.015 53.050 -0.006 0.000 0.809 55 N CB 1.709 40.225 38.487 0.048 0.000 1.178 55 N HN -0.005 nan 8.380 nan 0.000 0.499 56 P HA -0.009 nan 4.420 nan 0.000 0.261 56 P C 1.089 178.315 177.300 -0.124 0.000 1.173 56 P CA 1.110 64.132 63.100 -0.130 0.000 0.760 56 P CB 0.490 32.138 31.700 -0.087 0.000 0.783 57 G N 1.885 110.568 108.800 -0.194 0.000 2.241 57 G HA2 -0.256 3.704 3.960 0.001 0.000 0.244 57 G HA3 -0.256 3.704 3.960 0.001 0.000 0.244 57 G C 0.038 174.878 174.900 -0.100 0.000 0.998 57 G CA -0.308 44.754 45.100 -0.063 0.000 0.621 57 G HN 0.583 nan 8.290 nan 0.000 0.519 58 Q N 0.010 119.649 119.800 -0.268 0.000 2.303 58 Q HA 0.640 4.981 4.340 0.001 0.000 0.257 58 Q C -0.844 174.839 176.000 -0.527 0.000 0.941 58 Q CA -0.389 55.253 55.803 -0.269 0.000 0.931 58 Q CB 0.771 29.376 28.738 -0.222 0.000 1.215 58 Q HN 0.282 nan 8.270 nan 0.000 0.437 59 F N 1.640 121.408 119.950 -0.303 0.000 2.492 59 F HA 0.464 4.991 4.527 0.001 0.000 0.327 59 F C -0.509 175.041 175.800 -0.417 0.000 1.079 59 F CA -0.678 57.190 58.000 -0.220 0.000 0.967 59 F CB 0.989 39.947 39.000 -0.070 0.000 1.169 59 F HN 0.407 nan 8.300 nan 0.000 0.472 60 Y N 0.763 121.227 120.300 0.274 0.000 2.562 60 Y HA 0.550 5.100 4.550 0.001 0.000 0.343 60 Y C -0.065 175.942 175.900 0.179 0.000 1.025 60 Y CA -0.956 57.270 58.100 0.210 0.000 1.082 60 Y CB 1.764 40.357 38.460 0.222 0.000 1.264 60 Y HN 0.483 nan 8.280 nan 0.000 0.478 61 Q N -0.039 119.841 119.800 0.133 0.000 2.572 61 Q HA 0.601 4.941 4.340 0.001 0.000 0.284 61 Q C 0.546 176.152 176.000 -0.655 0.000 1.091 61 Q CA -0.565 55.027 55.803 -0.351 0.000 0.840 61 Q CB 1.981 30.593 28.738 -0.210 0.000 1.433 61 Q HN 0.846 nan 8.270 nan 0.000 0.471 62 A N 0.960 123.146 122.820 -1.057 0.000 2.024 62 A HA -0.231 4.089 4.320 0.001 0.000 0.220 62 A C 1.482 178.953 177.584 -0.188 0.000 1.164 62 A CA 2.193 53.842 52.037 -0.646 0.000 0.643 62 A CB -0.705 18.030 19.000 -0.441 0.000 0.806 62 A HN 0.879 nan 8.150 nan 0.000 0.451 63 D N -0.190 120.122 120.400 -0.146 0.000 2.221 63 D HA -0.133 4.508 4.640 0.001 0.000 0.204 63 D C 1.644 177.948 176.300 0.006 0.000 0.982 63 D CA 1.403 55.376 54.000 -0.046 0.000 0.857 63 D CB -0.645 40.138 40.800 -0.028 0.000 0.934 63 D HN 0.271 nan 8.370 nan 0.000 0.475 64 V N 0.444 120.378 119.914 0.033 0.000 3.141 64 V HA -0.076 4.044 4.120 0.001 0.000 0.265 64 V C 2.045 178.173 176.094 0.057 0.000 1.126 64 V CA 0.680 63.018 62.300 0.063 0.000 1.141 64 V CB -0.384 31.489 31.823 0.085 0.000 0.743 64 V HN 0.221 nan 8.190 nan 0.000 0.492 65 L N -0.351 120.915 121.223 0.071 0.000 2.628 65 L HA 0.188 4.529 4.340 0.001 0.000 0.229 65 L C 0.549 177.448 176.870 0.048 0.000 1.137 65 L CA 0.202 55.088 54.840 0.077 0.000 0.909 65 L CB 0.135 42.267 42.059 0.122 0.000 1.137 65 L HN 0.199 nan 8.230 nan 0.000 0.470 66 T N -0.132 114.441 114.554 0.032 0.000 3.336 66 T HA 0.179 4.530 4.350 0.001 0.000 0.384 66 T C 0.914 175.629 174.700 0.024 0.000 1.704 66 T CA -0.207 61.906 62.100 0.021 0.000 1.334 66 T CB 0.714 69.587 68.868 0.009 0.000 1.131 66 T HN 0.191 nan 8.240 nan 0.000 0.684 67 Q N 0.827 120.645 119.800 0.031 0.000 2.392 67 Q HA 0.226 4.567 4.340 0.001 0.000 0.203 67 Q C 1.855 177.870 176.000 0.026 0.000 0.917 67 Q CA 0.202 56.024 55.803 0.032 0.000 0.939 67 Q CB 0.424 29.188 28.738 0.042 0.000 1.063 67 Q HN 0.882 nan 8.270 nan 0.000 0.516 68 G N 1.322 110.134 108.800 0.020 0.000 2.199 68 G HA2 -0.274 3.687 3.960 0.001 0.000 0.254 68 G HA3 -0.274 3.687 3.960 0.001 0.000 0.254 68 G C 0.119 175.026 174.900 0.011 0.000 0.982 68 G CA 0.244 45.352 45.100 0.015 0.000 0.632 68 G HN 0.214 nan 8.290 nan 0.000 0.529 69 K N 0.821 121.232 120.400 0.019 0.000 2.435 69 K HA 0.514 4.835 4.320 0.001 0.000 0.251 69 K C -2.677 173.942 176.600 0.031 0.000 0.954 69 K CA -2.093 54.201 56.287 0.011 0.000 0.820 69 K CB 3.182 35.699 32.500 0.028 0.000 1.292 69 K HN -0.014 nan 8.250 nan 0.000 0.436 70 P HA 0.073 nan 4.420 nan 0.000 0.272 70 P C -0.963 176.448 177.300 0.185 0.000 1.223 70 P CA -0.315 62.826 63.100 0.068 0.000 0.784 70 P CB 1.070 32.771 31.700 0.002 0.000 0.923 71 V N 3.008 123.044 119.914 0.204 0.000 3.012 71 V HA 0.405 4.526 4.120 0.001 0.000 0.307 71 V C -1.068 175.170 176.094 0.240 0.000 1.166 71 V CA -1.115 61.319 62.300 0.222 0.000 0.974 71 V CB 2.155 34.065 31.823 0.144 0.000 1.040 71 V HN 0.298 nan 8.190 nan 0.000 0.428 72 L N 5.517 126.880 121.223 0.234 0.000 2.295 72 L HA 0.550 4.891 4.340 0.001 0.000 0.285 72 L C -0.819 176.170 176.870 0.198 0.000 1.035 72 L CA -0.699 54.283 54.840 0.236 0.000 0.806 72 L CB 1.599 43.779 42.059 0.201 0.000 1.214 72 L HN 0.529 nan 8.230 nan 0.000 0.426 73 L N 5.046 126.402 121.223 0.221 0.000 2.276 73 L HA 0.368 4.708 4.340 0.001 0.000 0.286 73 L C -0.239 176.769 176.870 0.230 0.000 1.024 73 L CA 0.142 55.082 54.840 0.166 0.000 0.826 73 L CB 0.973 43.083 42.059 0.085 0.000 1.211 73 L HN 0.549 nan 8.230 nan 0.000 0.422 74 N N 4.642 123.462 118.700 0.200 0.000 2.425 74 N HA 0.304 5.045 4.740 0.001 0.000 0.268 74 N C -1.400 174.267 175.510 0.262 0.000 0.991 74 N CA -0.493 52.710 53.050 0.254 0.000 0.931 74 N CB 1.578 40.252 38.487 0.312 0.000 1.130 74 N HN 0.430 nan 8.380 nan 0.000 0.493 75 V N 5.831 125.883 119.914 0.230 0.000 2.406 75 V HA 0.463 4.584 4.120 0.001 0.000 0.272 75 V C -0.023 176.200 176.094 0.215 0.000 1.043 75 V CA -0.439 61.936 62.300 0.125 0.000 0.915 75 V CB 0.193 32.005 31.823 -0.018 0.000 0.988 75 V HN 0.612 nan 8.190 nan 0.000 0.466 76 W N 3.853 125.115 121.300 -0.062 0.000 3.042 76 W HA 0.924 5.584 4.660 0.001 0.000 0.342 76 W C -1.042 175.309 176.519 -0.280 0.000 1.240 76 W CA -1.240 56.039 57.345 -0.110 0.000 1.166 76 W CB 1.693 31.178 29.460 0.041 0.000 1.469 76 W HN 0.705 nan 8.180 nan 0.000 0.579 77 A N 0.611 123.088 122.820 -0.572 0.000 2.612 77 A HA 0.543 4.864 4.320 0.001 0.000 0.293 77 A C 0.435 177.411 177.584 -1.014 0.000 1.075 77 A CA 0.108 51.444 52.037 -1.168 0.000 0.680 77 A CB 1.006 18.851 19.000 -1.926 0.000 1.279 77 A HN 0.933 nan 8.150 nan 0.000 0.411 78 T N -1.943 111.967 114.554 -1.074 0.000 3.035 78 T HA -0.078 4.273 4.350 0.001 0.000 0.268 78 T C 1.143 175.563 174.700 -0.467 0.000 1.109 78 T CA 1.634 63.052 62.100 -1.136 0.000 1.119 78 T CB -0.425 67.858 68.868 -0.975 0.000 0.900 78 T HN 0.975 nan 8.240 nan 0.000 0.503 79 W N 0.785 121.962 121.300 -0.206 0.000 3.256 79 W HA 0.441 5.102 4.660 0.001 0.000 0.269 79 W C 0.321 176.845 176.519 0.008 0.000 1.310 79 W CA -1.131 56.173 57.345 -0.068 0.000 1.673 79 W CB -1.027 28.391 29.460 -0.071 0.000 1.115 79 W HN 0.275 nan 8.180 nan 0.000 0.686 80 C N 5.978 125.234 119.300 -0.074 0.000 2.223 80 C HA 0.299 4.760 4.460 0.001 0.000 0.324 80 C C 0.343 175.435 174.990 0.171 0.000 1.196 80 C CA -2.435 56.619 59.018 0.060 0.000 1.628 80 C CB 0.515 28.106 27.740 -0.249 0.000 2.229 80 C HN 0.023 nan 8.230 nan 0.000 0.486 81 P HA -0.173 nan 4.420 nan 0.000 0.215 81 P C 1.333 178.750 177.300 0.196 0.000 1.157 81 P CA 2.989 66.213 63.100 0.206 0.000 0.874 81 P CB -0.251 31.551 31.700 0.169 0.000 0.790 82 T N -4.155 110.504 114.554 0.175 0.000 3.118 82 T HA -0.001 4.349 4.350 0.001 0.000 0.260 82 T C 1.930 176.747 174.700 0.195 0.000 1.139 82 T CA 0.498 62.693 62.100 0.159 0.000 1.085 82 T CB -1.522 67.429 68.868 0.138 0.000 0.934 82 T HN 0.055 nan 8.240 nan 0.000 0.518 83 C N 1.021 120.474 119.300 0.254 0.000 2.466 83 C HA 0.170 4.631 4.460 0.001 0.000 0.278 83 C C 2.948 178.189 174.990 0.419 0.000 1.288 83 C CA 0.449 59.676 59.018 0.348 0.000 1.722 83 C CB -1.001 26.963 27.740 0.374 0.000 2.017 83 C HN 0.624 nan 8.230 nan 0.000 0.488 84 R N 1.068 121.836 120.500 0.446 0.000 2.081 84 R HA -0.116 4.225 4.340 0.001 0.000 0.235 84 R C 2.226 178.542 176.300 0.026 0.000 1.131 84 R CA 1.705 57.849 56.100 0.073 0.000 0.960 84 R CB -0.362 29.938 30.300 0.000 0.000 0.856 84 R HN 0.490 nan 8.270 nan 0.000 0.436 85 A N 0.960 123.831 122.820 0.084 0.000 1.933 85 A HA -0.212 4.108 4.320 0.001 0.000 0.218 85 A C 1.972 179.597 177.584 0.068 0.000 1.175 85 A CA 1.648 53.717 52.037 0.053 0.000 0.628 85 A CB -0.541 18.495 19.000 0.059 0.000 0.814 85 A HN 0.626 nan 8.150 nan 0.000 0.444 86 E N -1.209 119.060 120.200 0.115 0.000 2.208 86 E HA -0.260 4.091 4.350 0.001 0.000 0.193 86 E C 1.694 178.343 176.600 0.082 0.000 0.988 86 E CA 1.114 57.587 56.400 0.122 0.000 0.828 86 E CB -0.320 29.475 29.700 0.157 0.000 0.763 86 E HN 0.779 nan 8.360 nan 0.000 0.478 87 H N 0.408 119.458 119.070 -0.034 0.000 2.352 87 H HA -0.131 4.426 4.556 0.001 0.000 0.299 87 H C 1.973 177.195 175.328 -0.177 0.000 1.097 87 H CA 2.328 58.286 56.048 -0.150 0.000 1.311 87 H CB 0.143 29.770 29.762 -0.225 0.000 1.377 87 H HN 0.109 nan 8.280 nan 0.000 0.504 88 Q N -1.012 118.758 119.800 -0.050 0.000 2.124 88 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 88 Q C 1.845 177.786 176.000 -0.099 0.000 0.977 88 Q CA 1.461 57.210 55.803 -0.090 0.000 0.850 88 Q CB -0.524 28.191 28.738 -0.039 0.000 0.901 88 Q HN 0.602 nan 8.270 nan 0.000 0.429 89 Y N 0.050 120.231 120.300 -0.198 0.000 2.263 89 Y HA -0.070 4.481 4.550 0.002 0.000 0.292 89 Y C 1.558 177.270 175.900 -0.314 0.000 1.130 89 Y CA 0.976 58.943 58.100 -0.223 0.000 1.179 89 Y CB -0.154 38.202 38.460 -0.173 0.000 0.998 89 Y HN 0.056 nan 8.280 nan 0.000 0.532 90 L N -0.053 120.921 121.223 -0.415 0.000 2.083 90 L HA -0.266 4.075 4.340 0.001 0.000 0.209 90 L C 2.142 178.654 176.870 -0.597 0.000 1.083 90 L CA 1.290 55.787 54.840 -0.572 0.000 0.752 90 L CB -0.638 41.091 42.059 -0.550 0.000 0.899 90 L HN 0.218 nan 8.230 nan 0.000 0.433 91 N N -0.047 118.326 118.700 -0.546 0.000 2.104 91 N HA -0.251 4.490 4.740 0.001 0.000 0.190 91 N C 1.815 177.100 175.510 -0.375 0.000 1.024 91 N CA 1.277 54.060 53.050 -0.446 0.000 0.853 91 N CB -0.236 38.045 38.487 -0.343 0.000 1.008 91 N HN 0.438 nan 8.380 nan 0.000 0.424 92 Q N 0.579 120.153 119.800 -0.376 0.000 2.050 92 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 92 Q C 2.059 177.784 176.000 -0.459 0.000 0.980 92 Q CA 1.038 56.632 55.803 -0.348 0.000 0.840 92 Q CB -0.044 28.529 28.738 -0.274 0.000 0.898 92 Q HN 0.333 nan 8.270 nan 0.000 0.424 93 L N 0.018 120.830 121.223 -0.685 0.000 2.056 93 L HA -0.136 4.205 4.340 0.001 0.000 0.207 93 L C 2.722 179.284 176.870 -0.513 0.000 1.078 93 L CA 1.112 55.502 54.840 -0.750 0.000 0.749 93 L CB -0.554 40.870 42.059 -1.059 0.000 0.901 93 L HN 0.265 nan 8.230 nan 0.000 0.433 94 S N -0.039 115.395 115.700 -0.442 0.000 2.368 94 S HA -0.186 4.285 4.470 0.001 0.000 0.225 94 S C 2.097 176.558 174.600 -0.232 0.000 1.030 94 S CA 1.275 59.289 58.200 -0.310 0.000 0.999 94 S CB -0.094 62.917 63.200 -0.316 0.000 0.844 94 S HN 0.443 nan 8.310 nan 0.000 0.459 95 A N 0.371 123.048 122.820 -0.238 0.000 2.070 95 A HA -0.030 4.291 4.320 0.001 0.000 0.220 95 A C 1.949 179.446 177.584 -0.145 0.000 1.159 95 A CA 1.218 53.153 52.037 -0.170 0.000 0.656 95 A CB -0.446 18.456 19.000 -0.164 0.000 0.800 95 A HN 0.717 nan 8.150 nan 0.000 0.453 96 Q N -1.715 117.971 119.800 -0.190 0.000 2.403 96 Q HA 0.280 4.621 4.340 0.001 0.000 0.203 96 Q C 1.064 177.005 176.000 -0.098 0.000 0.932 96 Q CA 0.353 56.066 55.803 -0.150 0.000 0.945 96 Q CB 0.221 28.831 28.738 -0.213 0.000 1.045 96 Q HN 0.835 nan 8.270 nan 0.000 0.511 97 G N 0.645 109.391 108.800 -0.090 0.000 2.176 97 G HA2 -0.196 3.765 3.960 0.001 0.000 0.232 97 G HA3 -0.196 3.765 3.960 0.001 0.000 0.232 97 G C 0.099 175.022 174.900 0.039 0.000 0.986 97 G CA -0.507 44.593 45.100 0.000 0.000 0.643 97 G HN 0.235 nan 8.290 nan 0.000 0.522 98 I N 1.172 121.669 120.570 -0.121 0.000 2.533 98 I HA 0.294 4.464 4.170 0.001 0.000 0.284 98 I C 1.066 177.168 176.117 -0.024 0.000 1.109 98 I CA -0.531 60.690 61.300 -0.133 0.000 1.412 98 I CB 0.855 38.546 38.000 -0.516 0.000 1.396 98 I HN 0.167 nan 8.210 nan 0.000 0.543 99 R N 5.355 125.940 120.500 0.141 0.000 2.267 99 R HA 0.441 4.782 4.340 0.001 0.000 0.319 99 R C -1.156 175.203 176.300 0.098 0.000 1.067 99 R CA -0.073 56.094 56.100 0.111 0.000 0.936 99 R CB 0.477 30.871 30.300 0.158 0.000 1.006 99 R HN 0.449 nan 8.270 nan 0.000 0.452 100 V N 5.344 125.298 119.914 0.067 0.000 2.531 100 V HA 0.409 4.530 4.120 0.001 0.000 0.301 100 V C -0.603 175.617 176.094 0.211 0.000 1.034 100 V CA -0.944 61.431 62.300 0.124 0.000 0.865 100 V CB 1.958 33.822 31.823 0.069 0.000 0.995 100 V HN 0.449 nan 8.190 nan 0.000 0.424 101 V N 3.335 123.350 119.914 0.168 0.000 2.435 101 V HA 0.736 4.856 4.120 0.001 0.000 0.290 101 V C 0.760 176.828 176.094 -0.042 0.000 1.030 101 V CA -0.256 62.090 62.300 0.078 0.000 0.881 101 V CB 1.823 33.664 31.823 0.030 0.000 0.983 101 V HN 0.989 nan 8.190 nan 0.000 0.445 102 G N 4.026 112.600 108.800 -0.377 0.000 2.332 102 G HA2 0.589 4.550 3.960 0.001 0.000 0.310 102 G HA3 0.589 4.550 3.960 0.001 0.000 0.310 102 G C -0.636 174.144 174.900 -0.201 0.000 1.123 102 G CA -0.543 44.118 45.100 -0.731 0.000 0.873 102 G HN 0.641 nan 8.290 nan 0.000 0.460 103 M N 3.894 123.471 119.600 -0.039 0.000 2.023 103 M HA 0.236 4.717 4.480 0.001 0.000 0.325 103 M C -0.282 175.886 176.300 -0.221 0.000 0.963 103 M CA -0.678 54.559 55.300 -0.105 0.000 0.928 103 M CB 0.589 33.104 32.600 -0.141 0.000 1.429 103 M HN 0.592 nan 8.290 nan 0.000 0.404 104 N N 3.735 122.231 118.700 -0.339 0.000 2.431 104 N HA -0.012 4.729 4.740 0.001 0.000 0.265 104 N C -1.890 173.353 175.510 -0.445 0.000 1.184 104 N CA 0.099 52.693 53.050 -0.761 0.000 0.943 104 N CB 0.583 38.743 38.487 -0.545 0.000 1.080 104 N HN 0.617 nan 8.380 nan 0.000 0.477 105 Y N 4.415 124.364 120.300 -0.584 0.000 2.341 105 Y HA 0.160 4.710 4.550 0.001 0.000 0.340 105 Y C 0.197 176.016 175.900 -0.135 0.000 0.997 105 Y CA -0.529 57.380 58.100 -0.318 0.000 1.149 105 Y CB 0.537 38.880 38.460 -0.195 0.000 1.171 105 Y HN 0.569 nan 8.280 nan 0.000 0.494 106 K N 3.616 123.693 120.400 -0.538 0.000 3.602 106 K HA -0.289 4.031 4.320 0.001 0.000 0.274 106 K C -0.887 175.711 176.600 -0.002 0.000 0.864 106 K CA 1.209 57.264 56.287 -0.388 0.000 0.682 106 K CB -0.799 31.366 32.500 -0.558 0.000 1.576 106 K HN 0.641 nan 8.250 nan 0.000 0.447 107 D N 0.013 120.369 120.400 -0.075 0.000 2.553 107 D HA 0.208 4.848 4.640 0.001 0.000 0.249 107 D C -1.165 175.190 176.300 0.093 0.000 1.062 107 D CA -0.775 53.245 54.000 0.033 0.000 1.085 107 D CB 1.307 41.949 40.800 -0.264 0.000 1.350 107 D HN 0.108 nan 8.370 nan 0.000 0.575 108 D N 0.654 121.090 120.400 0.060 0.000 2.347 108 D HA 0.124 4.764 4.640 0.001 0.000 0.235 108 D C 1.114 177.435 176.300 0.035 0.000 1.149 108 D CA -0.135 53.903 54.000 0.064 0.000 0.850 108 D CB 0.711 41.530 40.800 0.032 0.000 1.061 108 D HN 0.368 nan 8.370 nan 0.000 0.487 109 R N 2.682 123.204 120.500 0.036 0.000 2.112 109 R HA -0.224 4.116 4.340 0.001 0.000 0.242 109 R C 1.645 177.888 176.300 -0.095 0.000 1.137 109 R CA 1.648 57.652 56.100 -0.160 0.000 0.944 109 R CB 0.135 30.123 30.300 -0.520 0.000 0.857 109 R HN 0.497 nan 8.270 nan 0.000 0.435 110 Q N 0.499 120.261 119.800 -0.063 0.000 2.084 110 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 110 Q C 1.993 178.010 176.000 0.028 0.000 0.978 110 Q CA 1.731 57.523 55.803 -0.018 0.000 0.844 110 Q CB -0.090 28.642 28.738 -0.010 0.000 0.898 110 Q HN 0.423 nan 8.270 nan 0.000 0.426 111 K N 0.030 120.444 120.400 0.022 0.000 2.097 111 K HA -0.079 4.242 4.320 0.001 0.000 0.206 111 K C 2.069 178.708 176.600 0.065 0.000 1.049 111 K CA 1.081 57.394 56.287 0.044 0.000 0.933 111 K CB -0.133 32.362 32.500 -0.008 0.000 0.717 111 K HN 0.126 nan 8.250 nan 0.000 0.442 112 A N 1.668 124.501 122.820 0.022 0.000 1.877 112 A HA -0.151 4.169 4.320 0.001 0.000 0.216 112 A C 2.133 179.908 177.584 0.319 0.000 1.186 112 A CA 1.303 53.423 52.037 0.138 0.000 0.620 112 A CB -0.595 18.406 19.000 0.001 0.000 0.822 112 A HN 0.166 nan 8.150 nan 0.000 0.443 113 I N -0.628 120.051 120.570 0.181 0.000 2.226 113 I HA -0.218 3.953 4.170 0.001 0.000 0.245 113 I C 2.831 179.057 176.117 0.182 0.000 1.100 113 I CA 1.503 62.904 61.300 0.169 0.000 1.374 113 I CB -0.286 37.760 38.000 0.076 0.000 1.057 113 I HN 0.429 nan 8.210 nan 0.000 0.413 114 S N 0.036 115.842 115.700 0.178 0.000 2.368 114 S HA -0.231 4.240 4.470 0.001 0.000 0.225 114 S C 1.830 176.572 174.600 0.237 0.000 1.030 114 S CA 1.250 59.554 58.200 0.173 0.000 0.999 114 S CB -0.398 62.901 63.200 0.164 0.000 0.844 114 S HN 0.468 nan 8.310 nan 0.000 0.459 115 W N 1.849 123.184 121.300 0.059 0.000 2.335 115 W HA -0.013 4.647 4.660 0.001 0.000 0.311 115 W C 2.123 178.595 176.519 -0.079 0.000 1.213 115 W CA 1.119 58.466 57.345 0.003 0.000 1.274 115 W CB -0.772 28.745 29.460 0.095 0.000 1.148 115 W HN 0.314 nan 8.180 nan 0.000 0.498 116 L N -0.282 121.084 121.223 0.238 0.000 2.093 116 L HA -0.193 4.148 4.340 0.001 0.000 0.208 116 L C 2.299 179.206 176.870 0.061 0.000 1.085 116 L CA 1.308 56.220 54.840 0.120 0.000 0.755 116 L CB -0.818 41.365 42.059 0.207 0.000 0.904 116 L HN -0.091 nan 8.230 nan 0.000 0.435 117 K N -0.221 120.223 120.400 0.073 0.000 2.217 117 K HA -0.177 4.144 4.320 0.001 0.000 0.202 117 K C 1.939 178.539 176.600 -0.000 0.000 1.051 117 K CA 0.983 57.293 56.287 0.038 0.000 0.952 117 K CB 0.090 32.618 32.500 0.048 0.000 0.736 117 K HN 0.344 nan 8.250 nan 0.000 0.453 118 E N 0.752 120.938 120.200 -0.024 0.000 2.102 118 E HA -0.037 4.314 4.350 0.001 0.000 0.190 118 E C 1.528 178.049 176.600 -0.131 0.000 0.971 118 E CA 0.393 56.748 56.400 -0.074 0.000 0.821 118 E CB 0.335 29.982 29.700 -0.089 0.000 0.777 118 E HN 0.164 nan 8.360 nan 0.000 0.460 119 L N -0.117 120.987 121.223 -0.198 0.000 2.616 119 L HA 0.382 4.723 4.340 0.001 0.000 0.229 119 L C 0.683 177.528 176.870 -0.042 0.000 1.110 119 L CA 0.166 54.877 54.840 -0.214 0.000 0.884 119 L CB 0.867 42.615 42.059 -0.519 0.000 1.115 119 L HN 0.222 nan 8.230 nan 0.000 0.481 120 G N 1.119 109.914 108.800 -0.009 0.000 2.617 120 G HA2 -0.192 3.769 3.960 0.001 0.000 0.686 120 G HA3 -0.192 3.769 3.960 0.001 0.000 0.686 120 G C -1.250 173.687 174.900 0.062 0.000 1.214 120 G CA -0.854 44.252 45.100 0.010 0.000 0.796 120 G HN 0.095 nan 8.290 nan 0.000 0.654 121 N N 1.479 120.156 118.700 -0.039 0.000 2.564 121 N HA 0.565 5.306 4.740 0.001 0.000 0.248 121 N C -0.686 174.684 175.510 -0.233 0.000 0.986 121 N CA -1.906 51.099 53.050 -0.076 0.000 0.921 121 N CB 1.862 40.363 38.487 0.024 0.000 1.136 121 N HN 0.326 nan 8.380 nan 0.000 0.509 122 P HA 0.045 nan 4.420 nan 0.000 0.245 122 P C -0.396 176.639 177.300 -0.442 0.000 1.206 122 P CA 0.234 62.998 63.100 -0.560 0.000 0.781 122 P CB 0.174 31.385 31.700 -0.815 0.000 0.994 123 Y N 0.081 120.315 120.300 -0.110 0.000 2.319 123 Y HA 0.368 4.919 4.550 0.001 0.000 0.328 123 Y C 1.993 177.871 175.900 -0.036 0.000 1.133 123 Y CA -0.782 57.282 58.100 -0.061 0.000 1.265 123 Y CB 0.765 39.216 38.460 -0.014 0.000 1.218 123 Y HN -0.131 nan 8.280 nan 0.000 0.508 124 A N 3.047 125.952 122.820 0.141 0.000 2.016 124 A HA 0.128 4.449 4.320 0.001 0.000 0.217 124 A C -0.017 177.593 177.584 0.044 0.000 1.162 124 A CA 0.879 52.955 52.037 0.065 0.000 0.662 124 A CB 0.054 19.081 19.000 0.045 0.000 0.812 124 A HN 0.605 nan 8.150 nan 0.000 0.450 125 L N -1.824 119.431 121.223 0.053 0.000 2.545 125 L HA 0.580 4.921 4.340 0.001 0.000 0.258 125 L C -1.435 175.427 176.870 -0.014 0.000 0.942 125 L CA -0.032 54.786 54.840 -0.036 0.000 0.855 125 L CB 2.128 44.077 42.059 -0.184 0.000 1.374 125 L HN -0.133 nan 8.230 nan 0.000 0.411 126 S N 4.594 120.298 115.700 0.006 0.000 2.552 126 S HA 0.760 5.231 4.470 0.001 0.000 0.314 126 S C -0.825 173.807 174.600 0.052 0.000 1.099 126 S CA -0.486 57.725 58.200 0.019 0.000 1.070 126 S CB 0.980 64.258 63.200 0.132 0.000 0.998 126 S HN 0.545 nan 8.310 nan 0.000 0.474 127 L N 3.021 124.256 121.223 0.019 0.000 2.322 127 L HA 0.575 4.916 4.340 0.001 0.000 0.279 127 L C -0.795 176.123 176.870 0.079 0.000 1.036 127 L CA -0.769 54.103 54.840 0.054 0.000 0.807 127 L CB 0.929 42.960 42.059 -0.047 0.000 1.226 127 L HN 0.573 nan 8.230 nan 0.000 0.433 128 F N 2.277 122.193 119.950 -0.056 0.000 2.303 128 F HA 0.230 4.757 4.527 0.001 0.000 0.368 128 F C 0.233 175.988 175.800 -0.075 0.000 1.105 128 F CA -0.983 56.966 58.000 -0.085 0.000 1.153 128 F CB 0.497 39.454 39.000 -0.071 0.000 1.362 128 F HN 0.365 nan 8.300 nan 0.000 0.511 129 D N 3.976 124.076 120.400 -0.500 0.000 2.943 129 D HA 0.217 4.858 4.640 0.001 0.000 0.249 129 D C 1.605 177.503 176.300 -0.671 0.000 1.231 129 D CA 0.248 53.992 54.000 -0.428 0.000 0.979 129 D CB 0.259 40.939 40.800 -0.200 0.000 1.053 129 D HN 0.717 nan 8.370 nan 0.000 0.504 130 G N 0.893 109.006 108.800 -1.145 0.000 2.469 130 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 130 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 130 G C 1.183 175.815 174.900 -0.447 0.000 1.150 130 G CA 0.547 45.045 45.100 -1.004 0.000 0.763 130 G HN 0.341 nan 8.290 nan 0.000 0.561 131 D N -0.015 120.203 120.400 -0.305 0.000 2.350 131 D HA 0.199 4.840 4.640 0.001 0.000 0.213 131 D C 1.964 178.148 176.300 -0.195 0.000 1.031 131 D CA 0.815 54.699 54.000 -0.193 0.000 0.861 131 D CB -0.113 40.624 40.800 -0.105 0.000 0.926 131 D HN 0.392 nan 8.370 nan 0.000 0.520 132 G N 1.210 109.874 108.800 -0.226 0.000 2.160 132 G HA2 -0.326 3.635 3.960 0.001 0.000 0.251 132 G HA3 -0.326 3.635 3.960 0.001 0.000 0.251 132 G C 1.154 176.076 174.900 0.036 0.000 1.008 132 G CA 0.552 45.593 45.100 -0.098 0.000 0.724 132 G HN 0.141 nan 8.290 nan 0.000 0.514 133 M N -0.975 118.612 119.600 -0.022 0.000 2.254 133 M HA 0.141 4.622 4.480 0.001 0.000 0.265 133 M C 2.419 178.718 176.300 -0.001 0.000 1.066 133 M CA 1.316 56.616 55.300 -0.000 0.000 1.123 133 M CB -0.763 31.835 32.600 -0.003 0.000 1.388 133 M HN 0.407 nan 8.290 nan 0.000 0.425 134 L N 0.330 121.528 121.223 -0.041 0.000 2.131 134 L HA 0.110 4.451 4.340 0.001 0.000 0.206 134 L C 2.250 179.063 176.870 -0.096 0.000 1.087 134 L CA 1.819 56.595 54.840 -0.105 0.000 0.767 134 L CB -1.339 40.551 42.059 -0.282 0.000 0.917 134 L HN 0.269 nan 8.230 nan 0.000 0.441 135 G N -0.212 108.576 108.800 -0.021 0.000 2.442 135 G HA2 -0.285 3.676 3.960 0.001 0.000 0.219 135 G HA3 -0.285 3.676 3.960 0.001 0.000 0.219 135 G C 1.560 176.456 174.900 -0.007 0.000 1.141 135 G CA 1.018 46.090 45.100 -0.047 0.000 0.763 135 G HN 0.416 nan 8.290 nan 0.000 0.554 136 L N 0.794 122.049 121.223 0.053 0.000 2.056 136 L HA 0.044 4.385 4.340 0.001 0.000 0.207 136 L C 1.900 178.775 176.870 0.008 0.000 1.078 136 L CA 2.008 56.874 54.840 0.042 0.000 0.749 136 L CB -0.450 41.637 42.059 0.047 0.000 0.901 136 L HN 0.050 nan 8.230 nan 0.000 0.433 137 D N -0.625 119.770 120.400 -0.007 0.000 2.224 137 D HA -0.094 4.547 4.640 0.001 0.000 0.205 137 D C 2.216 178.493 176.300 -0.039 0.000 0.965 137 D CA 1.074 55.067 54.000 -0.011 0.000 0.852 137 D CB 0.050 40.851 40.800 0.003 0.000 0.947 137 D HN 0.378 nan 8.370 nan 0.000 0.494 138 L N -0.524 120.647 121.223 -0.087 0.000 2.492 138 L HA 0.122 4.463 4.340 0.001 0.000 0.223 138 L C 1.354 178.218 176.870 -0.009 0.000 1.132 138 L CA 0.452 55.213 54.840 -0.132 0.000 0.850 138 L CB -0.034 41.814 42.059 -0.351 0.000 0.966 138 L HN 0.095 nan 8.230 nan 0.000 0.454 139 G N 0.979 109.763 108.800 -0.027 0.000 2.160 139 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 139 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 139 G C 0.324 175.127 174.900 -0.161 0.000 1.022 139 G CA 0.237 45.307 45.100 -0.050 0.000 0.741 139 G HN 0.259 nan 8.290 nan 0.000 0.508 140 V N -2.447 117.395 119.914 -0.120 0.000 2.740 140 V HA 0.558 4.679 4.120 0.001 0.000 0.303 140 V C 1.381 177.390 176.094 -0.142 0.000 1.054 140 V CA -0.115 62.061 62.300 -0.207 0.000 1.106 140 V CB 0.494 32.178 31.823 -0.233 0.000 0.957 140 V HN 0.219 nan 8.190 nan 0.000 0.486 141 Y N 3.653 123.943 120.300 -0.017 0.000 2.490 141 Y HA 0.578 5.129 4.550 0.002 0.000 0.285 141 Y C 1.553 177.487 175.900 0.056 0.000 1.117 141 Y CA 0.410 58.519 58.100 0.014 0.000 1.262 141 Y CB -0.216 38.243 38.460 -0.002 0.000 1.043 141 Y HN 1.167 nan 8.280 nan 0.000 0.553 142 G N -1.140 107.755 108.800 0.158 0.000 2.452 142 G HA2 0.525 4.486 3.960 0.001 0.000 0.224 142 G HA3 0.525 4.486 3.960 0.001 0.000 0.224 142 G C -1.706 173.259 174.900 0.108 0.000 1.208 142 G CA -0.294 44.945 45.100 0.233 0.000 0.946 142 G HN 0.251 nan 8.290 nan 0.000 0.481 143 A N 0.577 123.535 122.820 0.231 0.000 2.435 143 A HA 0.957 5.278 4.320 0.001 0.000 0.304 143 A C -2.825 174.832 177.584 0.121 0.000 1.064 143 A CA -1.228 50.862 52.037 0.089 0.000 0.727 143 A CB 2.081 21.038 19.000 -0.072 0.000 1.284 143 A HN 0.650 nan 8.150 nan 0.000 0.415 144 P HA 0.639 nan 4.420 nan 0.000 0.283 144 P C -1.045 176.307 177.300 0.087 0.000 1.271 144 P CA -0.255 62.914 63.100 0.115 0.000 0.841 144 P CB 1.676 33.479 31.700 0.173 0.000 1.122 145 E N -0.541 119.714 120.200 0.091 0.000 2.343 145 E HA 0.446 4.797 4.350 0.001 0.000 0.278 145 E C -1.178 175.502 176.600 0.133 0.000 0.910 145 E CA -0.610 55.813 56.400 0.039 0.000 0.757 145 E CB 2.281 31.957 29.700 -0.039 0.000 1.218 145 E HN 0.297 nan 8.360 nan 0.000 0.435 146 T N 2.027 116.640 114.554 0.098 0.000 2.881 146 T HA 0.524 4.875 4.350 0.001 0.000 0.290 146 T C -1.147 173.624 174.700 0.118 0.000 1.000 146 T CA -0.537 61.689 62.100 0.211 0.000 0.978 146 T CB 0.379 69.400 68.868 0.254 0.000 0.997 146 T HN 0.178 nan 8.240 nan 0.000 0.443 147 F N 2.249 122.279 119.950 0.132 0.000 2.480 147 F HA 0.672 5.200 4.527 0.001 0.000 0.329 147 F C -0.197 175.706 175.800 0.172 0.000 1.091 147 F CA -1.326 56.748 58.000 0.124 0.000 0.972 147 F CB 1.393 40.425 39.000 0.053 0.000 1.150 147 F HN 0.277 nan 8.300 nan 0.000 0.467 148 L N 4.813 126.261 121.223 0.375 0.000 2.287 148 L HA 0.633 4.973 4.340 0.001 0.000 0.287 148 L C -1.003 175.991 176.870 0.206 0.000 1.022 148 L CA -0.368 54.654 54.840 0.304 0.000 0.814 148 L CB 0.482 42.728 42.059 0.312 0.000 1.217 148 L HN 0.449 nan 8.230 nan 0.000 0.420 149 I N 4.295 124.956 120.570 0.152 0.000 2.433 149 I HA 0.346 4.517 4.170 0.001 0.000 0.292 149 I C -0.558 175.551 176.117 -0.013 0.000 1.001 149 I CA -0.930 60.403 61.300 0.055 0.000 1.119 149 I CB 1.874 39.918 38.000 0.074 0.000 1.289 149 I HN 0.654 nan 8.210 nan 0.000 0.438 150 D N 4.111 124.427 120.400 -0.139 0.000 2.433 150 D HA 0.133 4.774 4.640 0.001 0.000 0.255 150 D C 1.392 177.663 176.300 -0.049 0.000 1.226 150 D CA -0.506 53.393 54.000 -0.167 0.000 1.015 150 D CB 0.697 41.257 40.800 -0.400 0.000 1.091 150 D HN 0.606 nan 8.370 nan 0.000 0.527 151 G N -0.663 108.128 108.800 -0.016 0.000 2.479 151 G HA2 -0.267 3.693 3.960 0.001 0.000 0.220 151 G HA3 -0.267 3.693 3.960 0.001 0.000 0.220 151 G C 0.925 175.827 174.900 0.004 0.000 1.115 151 G CA 0.317 45.421 45.100 0.006 0.000 0.757 151 G HN 0.537 nan 8.290 nan 0.000 0.560 152 N N 0.411 119.106 118.700 -0.008 0.000 2.268 152 N HA 0.132 4.873 4.740 0.001 0.000 0.204 152 N C 1.514 177.020 175.510 -0.008 0.000 1.124 152 N CA 0.728 53.776 53.050 -0.004 0.000 0.838 152 N CB 0.547 39.034 38.487 -0.001 0.000 0.994 152 N HN 0.359 nan 8.380 nan 0.000 0.489 153 G N 0.921 109.715 108.800 -0.009 0.000 2.147 153 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 153 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 153 G C -0.164 174.731 174.900 -0.009 0.000 1.005 153 G CA -0.264 44.835 45.100 -0.001 0.000 0.713 153 G HN 0.206 nan 8.290 nan 0.000 0.515 154 I N 1.070 121.620 120.570 -0.034 0.000 2.331 154 I HA 0.399 4.570 4.170 0.001 0.000 0.292 154 I C 1.132 177.223 176.117 -0.044 0.000 0.998 154 I CA -1.649 59.629 61.300 -0.038 0.000 1.267 154 I CB 1.212 39.180 38.000 -0.054 0.000 1.386 154 I HN 0.021 nan 8.210 nan 0.000 0.476 155 I N 6.931 127.504 120.570 0.005 0.000 2.533 155 I HA 0.076 4.247 4.170 0.001 0.000 0.284 155 I C 1.307 177.448 176.117 0.040 0.000 1.109 155 I CA 0.021 61.357 61.300 0.059 0.000 1.412 155 I CB 0.547 38.617 38.000 0.116 0.000 1.396 155 I HN 0.476 nan 8.210 nan 0.000 0.543 156 R N 4.946 125.472 120.500 0.044 0.000 2.344 156 R HA 0.243 4.584 4.340 0.001 0.000 0.209 156 R C -0.777 175.666 176.300 0.238 0.000 0.886 156 R CA -0.009 56.124 56.100 0.055 0.000 1.040 156 R CB 0.575 30.785 30.300 -0.150 0.000 1.114 156 R HN 0.592 nan 8.270 nan 0.000 0.547 157 Y N -0.276 120.068 120.300 0.073 0.000 2.565 157 Y HA 0.388 4.939 4.550 0.001 0.000 0.330 157 Y C -1.403 174.494 175.900 -0.005 0.000 1.150 157 Y CA -1.235 56.898 58.100 0.055 0.000 1.055 157 Y CB 1.539 40.046 38.460 0.079 0.000 1.337 157 Y HN -0.204 nan 8.280 nan 0.000 0.457 158 R N 3.690 123.813 120.500 -0.627 0.000 2.514 158 R HA 0.397 4.738 4.340 0.001 0.000 0.296 158 R C -2.271 173.660 176.300 -0.613 0.000 1.012 158 R CA -0.743 54.937 56.100 -0.700 0.000 0.897 158 R CB 1.047 30.867 30.300 -0.800 0.000 1.184 158 R HN 0.873 nan 8.270 nan 0.000 0.440 159 H N 2.661 121.496 119.070 -0.390 0.000 2.638 159 H HA 0.494 5.051 4.556 0.001 0.000 0.317 159 H C -1.192 174.047 175.328 -0.148 0.000 1.006 159 H CA -0.150 55.809 56.048 -0.149 0.000 1.222 159 H CB 1.647 31.485 29.762 0.125 0.000 1.419 159 H HN 0.727 nan 8.280 nan 0.000 0.489 160 A N 4.359 126.849 122.820 -0.551 0.000 2.310 160 A HA 0.654 4.975 4.320 0.001 0.000 0.300 160 A C 0.569 177.896 177.584 -0.428 0.000 1.269 160 A CA 0.515 52.345 52.037 -0.344 0.000 0.909 160 A CB -0.613 18.322 19.000 -0.110 0.000 1.144 160 A HN 1.214 nan 8.150 nan 0.000 0.540 161 G N 2.088 110.768 108.800 -0.201 0.000 2.353 161 G HA2 0.261 4.222 3.960 0.001 0.000 0.424 161 G HA3 0.261 4.222 3.960 0.001 0.000 0.424 161 G C -1.038 173.968 174.900 0.176 0.000 1.320 161 G CA -0.370 44.708 45.100 -0.036 0.000 0.995 161 G HN 1.056 nan 8.290 nan 0.000 0.580 162 D N -0.522 120.009 120.400 0.217 0.000 2.372 162 D HA 0.350 4.991 4.640 0.001 0.000 0.243 162 D C -0.200 176.259 176.300 0.264 0.000 1.121 162 D CA -0.287 53.848 54.000 0.225 0.000 0.898 162 D CB 2.246 43.143 40.800 0.162 0.000 1.202 162 D HN 0.456 nan 8.370 nan 0.000 0.428 163 L N 2.419 123.775 121.223 0.221 0.000 2.260 163 L HA 0.246 4.587 4.340 0.001 0.000 0.289 163 L C -0.696 176.272 176.870 0.164 0.000 1.057 163 L CA -0.150 54.809 54.840 0.199 0.000 0.811 163 L CB 0.212 42.407 42.059 0.226 0.000 1.184 163 L HN 0.573 nan 8.230 nan 0.000 0.429 164 N N 3.441 122.152 118.700 0.018 0.000 2.629 164 N HA 0.645 5.386 4.740 0.001 0.000 0.279 164 N C -2.567 172.708 175.510 -0.391 0.000 1.344 164 N CA -1.869 50.999 53.050 -0.302 0.000 0.789 164 N CB 0.684 39.062 38.487 -0.181 0.000 1.508 164 N HN 0.082 nan 8.380 nan 0.000 0.516 165 P HA -0.188 nan 4.420 nan 0.000 0.216 165 P C 1.157 178.447 177.300 -0.017 0.000 1.150 165 P CA 1.435 64.357 63.100 -0.296 0.000 0.843 165 P CB 0.217 31.736 31.700 -0.300 0.000 0.787 166 R N -0.173 120.291 120.500 -0.061 0.000 2.066 166 R HA -0.098 4.243 4.340 0.001 0.000 0.232 166 R C 1.957 178.255 176.300 -0.004 0.000 1.131 166 R CA 1.513 57.602 56.100 -0.019 0.000 0.955 166 R CB -0.930 29.355 30.300 -0.025 0.000 0.851 166 R HN 0.027 nan 8.270 nan 0.000 0.432 167 V N 0.624 120.528 119.914 -0.017 0.000 2.332 167 V HA -0.291 3.830 4.120 0.001 0.000 0.248 167 V C 2.115 178.209 176.094 0.000 0.000 1.055 167 V CA 1.973 64.229 62.300 -0.073 0.000 1.038 167 V CB -0.771 30.907 31.823 -0.240 0.000 0.651 167 V HN 0.561 nan 8.190 nan 0.000 0.450 168 W N 1.297 122.558 121.300 -0.066 0.000 2.354 168 W HA -0.190 4.470 4.660 0.001 0.000 0.315 168 W C 2.336 178.831 176.519 -0.040 0.000 1.206 168 W CA 2.105 59.437 57.345 -0.022 0.000 1.290 168 W CB -0.146 29.378 29.460 0.107 0.000 1.152 168 W HN 0.364 nan 8.180 nan 0.000 0.489 169 E N 0.155 120.354 120.200 -0.003 0.000 2.051 169 E HA -0.248 4.103 4.350 0.001 0.000 0.192 169 E C 1.948 178.445 176.600 -0.171 0.000 0.991 169 E CA 1.835 58.164 56.400 -0.120 0.000 0.799 169 E CB -0.392 29.313 29.700 0.009 0.000 0.748 169 E HN 0.466 nan 8.360 nan 0.000 0.449 170 E N 0.190 120.320 120.200 -0.117 0.000 2.140 170 E HA -0.070 4.280 4.350 0.001 0.000 0.191 170 E C 1.786 178.297 176.600 -0.149 0.000 0.973 170 E CA 0.643 56.979 56.400 -0.107 0.000 0.829 170 E CB 0.215 29.883 29.700 -0.053 0.000 0.781 170 E HN 0.263 nan 8.360 nan 0.000 0.466 171 E N 0.114 120.199 120.200 -0.191 0.000 2.228 171 E HA 0.102 4.452 4.350 0.001 0.000 0.197 171 E C 2.014 178.318 176.600 -0.492 0.000 0.909 171 E CA 0.208 56.441 56.400 -0.279 0.000 0.911 171 E CB 0.405 30.008 29.700 -0.161 0.000 0.887 171 E HN 0.107 nan 8.360 nan 0.000 0.481 172 I N 1.136 121.438 120.570 -0.446 0.000 2.628 172 I HA -0.082 4.089 4.170 0.001 0.000 0.255 172 I C 2.475 178.211 176.117 -0.634 0.000 1.119 172 I CA 0.413 61.430 61.300 -0.472 0.000 1.448 172 I CB -0.028 37.865 38.000 -0.178 0.000 1.133 172 I HN -0.043 nan 8.210 nan 0.000 0.438 173 K N 1.747 121.483 120.400 -1.106 0.000 2.059 173 K HA -0.206 4.115 4.320 0.001 0.000 0.212 173 K C -0.644 175.715 176.600 -0.402 0.000 1.050 173 K CA 2.114 57.713 56.287 -1.146 0.000 0.927 173 K CB -0.911 30.869 32.500 -1.202 0.000 0.714 173 K HN 0.148 nan 8.250 nan 0.000 0.447 174 P HA -0.147 nan 4.420 nan 0.000 0.216 174 P C 1.129 178.350 177.300 -0.132 0.000 1.150 174 P CA 1.233 64.226 63.100 -0.177 0.000 0.837 174 P CB 0.049 31.646 31.700 -0.172 0.000 0.786 175 L N -2.967 118.179 121.223 -0.128 0.000 2.072 175 L HA -0.081 4.260 4.340 0.001 0.000 0.205 175 L C 2.454 179.397 176.870 0.122 0.000 1.079 175 L CA 1.149 55.984 54.840 -0.008 0.000 0.752 175 L CB -0.902 41.174 42.059 0.028 0.000 0.906 175 L HN 0.066 nan 8.230 nan 0.000 0.436 176 W N 1.656 122.909 121.300 -0.079 0.000 2.335 176 W HA -0.204 4.457 4.660 0.001 0.000 0.311 176 W C 2.399 178.929 176.519 0.017 0.000 1.213 176 W CA 1.747 59.105 57.345 0.022 0.000 1.274 176 W CB -0.010 29.435 29.460 -0.026 0.000 1.148 176 W HN 0.094 nan 8.180 nan 0.000 0.498 177 E N 0.021 120.270 120.200 0.082 0.000 2.077 177 E HA -0.280 4.071 4.350 0.001 0.000 0.193 177 E C 2.090 178.560 176.600 -0.215 0.000 0.989 177 E CA 1.538 57.887 56.400 -0.084 0.000 0.800 177 E CB -0.435 29.285 29.700 0.034 0.000 0.746 177 E HN 0.306 nan 8.360 nan 0.000 0.452 178 K N 0.722 120.983 120.400 -0.232 0.000 2.002 178 K HA -0.187 4.134 4.320 0.001 0.000 0.209 178 K C 1.853 178.193 176.600 -0.432 0.000 1.048 178 K CA 1.493 57.561 56.287 -0.365 0.000 0.930 178 K CB -0.222 31.967 32.500 -0.519 0.000 0.714 178 K HN 0.145 nan 8.250 nan 0.000 0.438 179 Y N 0.819 121.024 120.300 -0.158 0.000 2.509 179 Y HA -0.064 4.486 4.550 0.001 0.000 0.293 179 Y C 2.498 178.246 175.900 -0.252 0.000 1.133 179 Y CA 0.759 58.762 58.100 -0.162 0.000 1.283 179 Y CB 0.236 38.629 38.460 -0.111 0.000 1.001 179 Y HN 0.137 nan 8.280 nan 0.000 0.555 180 S N -0.201 115.305 115.700 -0.323 0.000 2.395 180 S HA -0.111 4.359 4.470 0.001 0.000 0.225 180 S C 1.842 176.293 174.600 -0.248 0.000 1.027 180 S CA 0.889 58.828 58.200 -0.435 0.000 0.965 180 S CB -0.056 62.629 63.200 -0.859 0.000 0.812 180 S HN 0.407 nan 8.310 nan 0.000 0.482 181 K N 1.161 121.432 120.400 -0.214 0.000 2.097 181 K HA -0.042 4.278 4.320 0.001 0.000 0.205 181 K C 2.047 178.585 176.600 -0.102 0.000 1.050 181 K CA 1.097 57.300 56.287 -0.140 0.000 0.938 181 K CB -0.076 32.345 32.500 -0.131 0.000 0.718 181 K HN 0.409 nan 8.250 nan 0.000 0.442 182 E N 0.613 120.753 120.200 -0.101 0.000 2.072 182 E HA -0.127 4.223 4.350 0.001 0.000 0.190 182 E C 2.072 178.656 176.600 -0.027 0.000 0.982 182 E CA 0.880 57.248 56.400 -0.053 0.000 0.803 182 E CB -0.061 29.621 29.700 -0.030 0.000 0.755 182 E HN 0.301 nan 8.360 nan 0.000 0.453 183 A N 1.949 124.751 122.820 -0.029 0.000 1.933 183 A HA 0.028 4.349 4.320 0.001 0.000 0.218 183 A C 1.626 179.192 177.584 -0.030 0.000 1.175 183 A CA 0.982 53.006 52.037 -0.021 0.000 0.628 183 A CB -0.560 18.421 19.000 -0.031 0.000 0.814 183 A HN 0.274 nan 8.150 nan 0.000 0.444 184 A N 0.000 122.791 122.820 -0.049 0.000 2.254 184 A HA 0.000 4.321 4.320 0.001 0.000 0.244 184 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 184 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486