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 3gqq_1_E DATA FIRST_RESID 59 DATA SEQUENCE PIGPEDVLGL QRITGDYLCS PEENIYKIDF VRFKIRDXDS GTVLFEIKKX DATA SEQUENCE XXXXXXXXXX XXXXXXAGRF VRYQFTPAFL RLRQVGATVE FTVGDKPVNN DATA SEQUENCE FRXIERHYFR NQLLKSFDFH FGFCIPSSKN TCEHIYDFPP LSEELISEXI DATA SEQUENCE RHPYETQSDS FYFVDDRLVX HNKADYSYSG TP 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 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.356 177.300 0.093 0.000 1.155 59 P CA 0.000 63.150 63.100 0.083 0.000 0.800 59 P CB 0.000 31.750 31.700 0.083 0.000 0.726 60 I N 1.443 122.083 120.570 0.116 0.000 2.365 60 I HA 0.622 4.792 4.170 -0.000 0.000 0.291 60 I C 1.089 177.361 176.117 0.258 0.000 1.004 60 I CA 0.015 61.395 61.300 0.133 0.000 1.311 60 I CB 1.789 39.849 38.000 0.099 0.000 1.401 60 I HN 0.613 nan 8.210 nan 0.000 0.491 61 G N 5.378 114.294 108.800 0.194 0.000 2.644 61 G HA2 0.455 4.415 3.960 -0.000 0.000 0.307 61 G HA3 0.455 4.415 3.960 -0.000 0.000 0.307 61 G C -2.365 172.473 174.900 -0.104 0.000 1.250 61 G CA -1.294 43.889 45.100 0.139 0.000 0.996 61 G HN 0.304 nan 8.290 nan 0.000 0.489 62 P HA -0.153 nan 4.420 nan 0.000 0.216 62 P C 1.717 178.832 177.300 -0.308 0.000 1.157 62 P CA 1.614 64.270 63.100 -0.740 0.000 0.880 62 P CB 0.240 31.533 31.700 -0.678 0.000 0.791 63 E N -0.430 119.650 120.200 -0.199 0.000 2.267 63 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 63 E C 1.095 177.637 176.600 -0.097 0.000 0.998 63 E CA 1.208 57.536 56.400 -0.121 0.000 0.830 63 E CB -1.333 28.318 29.700 -0.081 0.000 0.751 63 E HN 0.369 nan 8.360 nan 0.000 0.491 64 D N 0.855 121.199 120.400 -0.094 0.000 2.347 64 D HA -0.039 4.601 4.640 -0.000 0.000 0.215 64 D C 1.867 178.082 176.300 -0.141 0.000 0.976 64 D CA 1.131 55.082 54.000 -0.081 0.000 0.884 64 D CB 0.617 41.391 40.800 -0.044 0.000 0.915 64 D HN 0.328 nan 8.370 nan 0.000 0.526 65 V N -2.791 117.007 119.914 -0.193 0.000 3.539 65 V HA 0.166 4.285 4.120 -0.000 0.000 0.262 65 V C 2.062 178.085 176.094 -0.118 0.000 1.381 65 V CA -0.059 62.069 62.300 -0.287 0.000 1.060 65 V CB -0.390 31.001 31.823 -0.719 0.000 0.842 65 V HN -0.048 nan 8.190 nan 0.000 0.445 66 L N 1.817 122.977 121.223 -0.106 0.000 2.447 66 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 66 L C 2.085 178.933 176.870 -0.037 0.000 1.148 66 L CA 1.665 56.463 54.840 -0.069 0.000 0.808 66 L CB -0.448 41.553 42.059 -0.098 0.000 0.928 66 L HN 0.603 nan 8.230 nan 0.000 0.448 67 G N -1.191 107.595 108.800 -0.025 0.000 3.519 67 G HA2 0.268 4.228 3.960 -0.000 0.000 0.269 67 G HA3 0.268 4.228 3.960 -0.000 0.000 0.269 67 G C 0.439 175.361 174.900 0.037 0.000 1.028 67 G CA -0.449 44.650 45.100 -0.001 0.000 0.809 67 G HN 0.029 nan 8.290 nan 0.000 0.521 68 L N 0.820 122.083 121.223 0.067 0.000 2.490 68 L HA 0.140 4.480 4.340 -0.000 0.000 0.274 68 L C 1.082 178.085 176.870 0.222 0.000 1.201 68 L CA -0.047 54.866 54.840 0.122 0.000 0.869 68 L CB 1.067 43.223 42.059 0.162 0.000 1.123 68 L HN 0.095 nan 8.230 nan 0.000 0.484 69 Q N 2.949 122.845 119.800 0.160 0.000 2.217 69 Q HA 0.263 4.603 4.340 -0.000 0.000 0.217 69 Q C -0.319 175.754 176.000 0.122 0.000 0.844 69 Q CA 0.180 56.110 55.803 0.211 0.000 0.957 69 Q CB 1.053 29.853 28.738 0.103 0.000 1.127 69 Q HN 0.518 nan 8.270 nan 0.000 0.503 70 R N 0.109 120.520 120.500 -0.148 0.000 2.740 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.273 70 R C -0.481 175.291 176.300 -0.878 0.000 0.998 70 R CA -1.104 54.689 56.100 -0.512 0.000 0.900 70 R CB 1.473 31.636 30.300 -0.229 0.000 1.223 70 R HN 0.009 nan 8.270 nan 0.000 0.466 71 I N 1.599 121.567 120.570 -1.003 0.000 2.813 71 I HA -0.045 4.125 4.170 -0.000 0.000 0.287 71 I C 0.705 176.696 176.117 -0.209 0.000 1.196 71 I CA 0.707 61.674 61.300 -0.556 0.000 1.421 71 I CB 0.864 38.699 38.000 -0.275 0.000 1.365 71 I HN 0.704 nan 8.210 nan 0.000 0.591 72 T N 3.249 117.795 114.554 -0.015 0.000 2.918 72 T HA 0.314 4.664 4.350 -0.000 0.000 0.302 72 T C 1.194 175.873 174.700 -0.036 0.000 1.045 72 T CA -0.193 61.933 62.100 0.043 0.000 1.114 72 T CB 1.140 70.147 68.868 0.232 0.000 0.965 72 T HN 0.783 nan 8.240 nan 0.000 0.540 73 G N 0.846 109.622 108.800 -0.041 0.000 2.484 73 G HA2 0.133 4.093 3.960 -0.000 0.000 0.218 73 G HA3 0.133 4.093 3.960 -0.000 0.000 0.218 73 G C 0.281 175.115 174.900 -0.109 0.000 1.130 73 G CA 0.395 45.449 45.100 -0.076 0.000 0.784 73 G HN 0.856 nan 8.290 nan 0.000 0.543 74 D N -2.672 117.677 120.400 -0.085 0.000 2.643 74 D HA 0.308 4.948 4.640 -0.000 0.000 0.283 74 D C -1.265 174.976 176.300 -0.099 0.000 1.242 74 D CA -1.046 52.871 54.000 -0.139 0.000 0.863 74 D CB 0.550 41.333 40.800 -0.029 0.000 1.382 74 D HN -0.033 nan 8.370 nan 0.000 0.444 75 Y N 0.884 121.171 120.300 -0.022 0.000 2.511 75 Y HA 0.091 4.640 4.550 -0.000 0.000 0.332 75 Y C 1.411 177.454 175.900 0.238 0.000 1.177 75 Y CA -0.246 57.853 58.100 -0.002 0.000 1.422 75 Y CB 0.618 39.021 38.460 -0.095 0.000 1.271 75 Y HN 0.239 nan 8.280 nan 0.000 0.550 76 L N 3.342 124.989 121.223 0.707 0.000 2.554 76 L HA 0.045 4.385 4.340 -0.000 0.000 0.226 76 L C 0.395 177.433 176.870 0.279 0.000 1.137 76 L CA 0.294 55.374 54.840 0.400 0.000 0.863 76 L CB -0.887 41.367 42.059 0.325 0.000 0.985 76 L HN 0.800 nan 8.230 nan 0.000 0.451 77 C N -4.047 115.433 119.300 0.301 0.000 3.285 77 C HA 0.772 5.232 4.460 -0.000 0.000 0.325 77 C C 0.258 175.315 174.990 0.112 0.000 1.304 77 C CA -1.035 58.087 59.018 0.173 0.000 1.319 77 C CB 1.119 28.949 27.740 0.150 0.000 1.640 77 C HN 0.244 nan 8.230 nan 0.000 0.477 78 S N 0.498 116.230 115.700 0.054 0.000 2.672 78 S HA 0.665 5.135 4.470 -0.000 0.000 0.276 78 S C -2.034 172.550 174.600 -0.028 0.000 1.207 78 S CA -0.855 57.342 58.200 -0.005 0.000 1.002 78 S CB 0.969 64.169 63.200 -0.000 0.000 0.998 78 S HN 0.677 nan 8.310 nan 0.000 0.542 79 P HA -0.097 nan 4.420 nan 0.000 0.217 79 P C 0.824 178.101 177.300 -0.038 0.000 1.148 79 P CA 1.165 64.227 63.100 -0.064 0.000 0.828 79 P CB -0.028 31.624 31.700 -0.080 0.000 0.783 80 E N -0.303 119.878 120.200 -0.032 0.000 2.265 80 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 80 E C 1.661 178.245 176.600 -0.026 0.000 0.996 80 E CA 0.831 57.213 56.400 -0.030 0.000 0.832 80 E CB -0.707 28.979 29.700 -0.025 0.000 0.756 80 E HN 0.458 nan 8.360 nan 0.000 0.491 81 E N 0.307 120.503 120.200 -0.006 0.000 2.418 81 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 81 E C 0.422 177.029 176.600 0.011 0.000 1.026 81 E CA 0.122 56.527 56.400 0.009 0.000 0.862 81 E CB -0.328 29.398 29.700 0.043 0.000 0.799 81 E HN 0.284 nan 8.360 nan 0.000 0.518 82 N N 2.107 120.808 118.700 0.001 0.000 3.178 82 N HA 0.018 4.758 4.740 -0.000 0.000 0.300 82 N C 1.383 176.857 175.510 -0.060 0.000 1.242 82 N CA -0.263 52.794 53.050 0.011 0.000 1.192 82 N CB -0.097 38.388 38.487 -0.002 0.000 1.463 82 N HN 0.220 nan 8.380 nan 0.000 0.539 83 I N -1.736 118.736 120.570 -0.164 0.000 3.083 83 I HA -0.134 4.036 4.170 -0.000 0.000 0.273 83 I C 0.203 176.061 176.117 -0.431 0.000 1.297 83 I CA 0.761 61.870 61.300 -0.319 0.000 1.452 83 I CB -0.307 37.441 38.000 -0.420 0.000 1.078 83 I HN 0.278 nan 8.210 nan 0.000 0.484 84 Y N 1.676 121.925 120.300 -0.084 0.000 2.466 84 Y HA 0.266 4.816 4.550 -0.000 0.000 0.272 84 Y C 0.824 176.645 175.900 -0.133 0.000 1.169 84 Y CA -0.448 57.581 58.100 -0.119 0.000 1.285 84 Y CB -0.098 38.257 38.460 -0.175 0.000 1.078 84 Y HN 0.116 nan 8.280 nan 0.000 0.523 85 K N 0.492 120.879 120.400 -0.022 0.000 3.150 85 K HA -0.217 4.103 4.320 -0.000 0.000 0.267 85 K C -0.712 175.845 176.600 -0.072 0.000 1.028 85 K CA 0.334 56.592 56.287 -0.048 0.000 0.753 85 K CB -1.967 30.502 32.500 -0.051 0.000 1.288 85 K HN 0.324 nan 8.250 nan 0.000 0.473 86 I N 1.146 121.652 120.570 -0.106 0.000 2.471 86 I HA 0.032 4.202 4.170 -0.000 0.000 0.286 86 I C 0.265 176.265 176.117 -0.195 0.000 1.079 86 I CA 0.017 61.189 61.300 -0.213 0.000 1.398 86 I CB 0.671 38.433 38.000 -0.396 0.000 1.403 86 I HN 0.095 nan 8.210 nan 0.000 0.530 87 D N 6.501 126.782 120.400 -0.198 0.000 2.686 87 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 87 D C -1.044 175.187 176.300 -0.114 0.000 1.260 87 D CA -0.396 53.543 54.000 -0.102 0.000 0.910 87 D CB 0.815 41.592 40.800 -0.039 0.000 1.323 87 D HN 0.068 nan 8.370 nan 0.000 0.561 88 F N 2.646 122.650 119.950 0.089 0.000 2.456 88 F HA 0.197 4.724 4.527 -0.000 0.000 0.358 88 F C 1.642 177.528 175.800 0.144 0.000 1.095 88 F CA -0.286 57.814 58.000 0.166 0.000 1.216 88 F CB 1.435 40.515 39.000 0.134 0.000 1.125 88 F HN 0.310 nan 8.300 nan 0.000 0.549 89 V N 0.730 120.821 119.914 0.295 0.000 3.432 89 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 89 V C 0.088 176.309 176.094 0.212 0.000 1.464 89 V CA -0.238 62.181 62.300 0.199 0.000 1.046 89 V CB -0.080 31.809 31.823 0.111 0.000 0.887 89 V HN 0.790 nan 8.190 nan 0.000 0.441 90 R N 0.124 120.806 120.500 0.303 0.000 2.579 90 R HA 0.528 4.868 4.340 -0.000 0.000 0.260 90 R C -2.690 173.861 176.300 0.417 0.000 1.103 90 R CA -0.522 55.743 56.100 0.276 0.000 0.942 90 R CB 2.534 32.945 30.300 0.185 0.000 1.251 90 R HN 0.231 nan 8.270 nan 0.000 0.450 91 F N 4.123 124.188 119.950 0.191 0.000 2.653 91 F HA 0.479 5.006 4.527 -0.000 0.000 0.327 91 F C -1.688 174.220 175.800 0.180 0.000 1.195 91 F CA -0.548 57.588 58.000 0.226 0.000 0.993 91 F CB 1.378 40.558 39.000 0.300 0.000 1.259 91 F HN 0.421 nan 8.300 nan 0.000 0.478 92 K N 8.539 128.680 120.400 -0.432 0.000 2.471 92 K HA 0.659 4.979 4.320 -0.000 0.000 0.252 92 K C -1.554 174.756 176.600 -0.484 0.000 0.938 92 K CA -0.719 55.312 56.287 -0.426 0.000 0.796 92 K CB 1.643 34.035 32.500 -0.179 0.000 1.161 92 K HN 0.747 nan 8.250 nan 0.000 0.425 93 I N 1.635 121.960 120.570 -0.409 0.000 2.474 93 I HA 0.626 4.796 4.170 -0.000 0.000 0.294 93 I C -0.620 175.414 176.117 -0.138 0.000 1.005 93 I CA -1.029 60.120 61.300 -0.252 0.000 1.113 93 I CB 1.808 39.693 38.000 -0.192 0.000 1.289 93 I HN 0.600 nan 8.210 nan 0.000 0.436 94 R N 2.734 123.153 120.500 -0.134 0.000 2.771 94 R HA 0.471 4.811 4.340 -0.000 0.000 0.274 94 R C -1.404 174.805 176.300 -0.152 0.000 0.987 94 R CA -0.609 55.421 56.100 -0.116 0.000 0.908 94 R CB 2.057 32.301 30.300 -0.092 0.000 1.213 94 R HN 0.720 nan 8.270 nan 0.000 0.468 98 S N -0.404 115.256 115.700 -0.067 0.000 2.520 98 S HA 0.431 4.901 4.470 -0.000 0.000 0.219 98 S C 1.767 176.338 174.600 -0.048 0.000 1.028 98 S CA 1.243 59.412 58.200 -0.051 0.000 0.921 98 S CB 1.401 64.572 63.200 -0.048 0.000 0.844 98 S HN 0.392 nan 8.310 nan 0.000 0.495 99 G N 1.211 109.976 108.800 -0.058 0.000 2.205 99 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 99 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 99 G C 0.202 175.072 174.900 -0.049 0.000 0.980 99 G CA 0.397 45.465 45.100 -0.052 0.000 0.632 99 G HN 0.668 nan 8.290 nan 0.000 0.533 100 T N 1.612 116.137 114.554 -0.049 0.000 2.817 100 T HA 0.392 4.742 4.350 -0.000 0.000 0.295 100 T C 0.817 175.492 174.700 -0.042 0.000 0.958 100 T CA 0.031 62.109 62.100 -0.037 0.000 1.157 100 T CB 1.854 70.705 68.868 -0.029 0.000 0.898 100 T HN 0.437 nan 8.240 nan 0.000 0.536 101 V N 6.162 126.057 119.914 -0.031 0.000 2.479 101 V HA 0.063 4.182 4.120 -0.000 0.000 0.281 101 V C 1.312 177.410 176.094 0.006 0.000 1.031 101 V CA 0.204 62.486 62.300 -0.031 0.000 1.038 101 V CB 0.440 32.240 31.823 -0.038 0.000 0.981 101 V HN 0.818 nan 8.190 nan 0.000 0.478 102 L N 5.148 126.383 121.223 0.019 0.000 2.298 102 L HA 0.349 4.689 4.340 -0.000 0.000 0.209 102 L C 0.296 177.319 176.870 0.255 0.000 1.084 102 L CA 0.922 55.819 54.840 0.095 0.000 0.816 102 L CB 0.075 42.158 42.059 0.040 0.000 0.967 102 L HN 0.587 nan 8.230 nan 0.000 0.460 103 F N -0.309 119.660 119.950 0.032 0.000 2.688 103 F HA 0.501 5.028 4.527 -0.000 0.000 0.308 103 F C -1.372 174.430 175.800 0.003 0.000 1.117 103 F CA -0.884 57.185 58.000 0.115 0.000 0.976 103 F CB 1.472 40.657 39.000 0.308 0.000 1.291 103 F HN -0.123 nan 8.300 nan 0.000 0.439 104 E N 5.989 125.562 120.200 -1.044 0.000 2.381 104 E HA 0.566 4.916 4.350 -0.000 0.000 0.286 104 E C -2.242 173.916 176.600 -0.736 0.000 0.960 104 E CA -0.690 55.287 56.400 -0.706 0.000 0.793 104 E CB 2.232 31.745 29.700 -0.312 0.000 1.225 104 E HN 0.809 nan 8.360 nan 0.000 0.420 105 I N 3.218 123.586 120.570 -0.336 0.000 2.686 105 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 105 I C -1.848 174.293 176.117 0.040 0.000 1.114 105 I CA -0.522 60.718 61.300 -0.100 0.000 1.038 105 I CB 1.601 39.660 38.000 0.099 0.000 1.238 105 I HN 0.590 nan 8.210 nan 0.000 0.420 106 K N 4.943 125.364 120.400 0.035 0.000 2.512 106 K HA 0.696 5.016 4.320 -0.000 0.000 0.263 106 K C -0.830 175.804 176.600 0.057 0.000 0.966 106 K CA -0.524 55.799 56.287 0.060 0.000 0.851 106 K CB 2.125 34.642 32.500 0.028 0.000 1.395 106 K HN 0.623 nan 8.250 nan 0.000 0.440 126 G N 0.755 109.552 108.800 -0.005 0.000 2.559 126 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.202 126 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.202 126 G C 0.721 175.614 174.900 -0.012 0.000 0.992 126 G CA 0.186 45.280 45.100 -0.010 0.000 0.764 126 G HN 0.546 nan 8.290 nan 0.000 0.525 127 R N -0.755 119.743 120.500 -0.003 0.000 2.265 127 R HA 0.376 4.716 4.340 -0.000 0.000 0.194 127 R C -0.140 176.276 176.300 0.193 0.000 0.931 127 R CA 0.284 56.382 56.100 -0.003 0.000 1.032 127 R CB 0.512 30.669 30.300 -0.238 0.000 0.980 127 R HN 0.410 nan 8.270 nan 0.000 0.497 128 F N 0.473 120.409 119.950 -0.022 0.000 2.574 128 F HA 0.420 4.947 4.527 -0.000 0.000 0.313 128 F C -1.373 174.326 175.800 -0.168 0.000 1.130 128 F CA -1.101 56.863 58.000 -0.060 0.000 0.936 128 F CB 1.657 40.638 39.000 -0.032 0.000 1.219 128 F HN -0.400 nan 8.300 nan 0.000 0.445 129 V N 6.117 125.276 119.914 -1.258 0.000 2.760 129 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 129 V C -0.792 174.350 176.094 -1.587 0.000 1.077 129 V CA -0.907 60.664 62.300 -1.215 0.000 0.910 129 V CB 2.156 33.400 31.823 -0.965 0.000 1.008 129 V HN 0.761 nan 8.190 nan 0.000 0.424 130 R N 2.520 122.277 120.500 -1.237 0.000 2.295 130 R HA 0.543 4.882 4.340 -0.000 0.000 0.324 130 R C -1.763 173.976 176.300 -0.935 0.000 0.968 130 R CA -0.481 55.065 56.100 -0.922 0.000 0.837 130 R CB 0.953 30.924 30.300 -0.549 0.000 1.133 130 R HN 0.669 nan 8.270 nan 0.000 0.450 131 Y N 2.203 122.028 120.300 -0.791 0.000 2.330 131 Y HA 0.216 4.766 4.550 -0.000 0.000 0.336 131 Y C 0.078 175.459 175.900 -0.865 0.000 1.036 131 Y CA -0.536 56.945 58.100 -1.031 0.000 1.125 131 Y CB 1.840 39.362 38.460 -1.564 0.000 1.194 131 Y HN 0.294 nan 8.280 nan 0.000 0.469 132 Q N 4.584 124.042 119.800 -0.570 0.000 2.506 132 Q HA 0.324 4.664 4.340 -0.000 0.000 0.242 132 Q C -1.250 174.621 176.000 -0.215 0.000 1.060 132 Q CA -0.287 55.330 55.803 -0.310 0.000 0.826 132 Q CB 0.689 29.366 28.738 -0.102 0.000 1.169 132 Q HN 0.505 nan 8.270 nan 0.000 0.521 133 F N 0.402 120.265 119.950 -0.145 0.000 2.544 133 F HA 0.563 5.090 4.527 -0.000 0.000 0.378 133 F C 1.311 177.141 175.800 0.050 0.000 1.112 133 F CA -0.982 56.974 58.000 -0.074 0.000 1.115 133 F CB 0.396 39.217 39.000 -0.298 0.000 1.436 133 F HN 0.181 nan 8.300 nan 0.000 0.496 134 T N -3.020 111.778 114.554 0.406 0.000 2.940 134 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 134 T C -2.391 172.512 174.700 0.339 0.000 1.045 134 T CA -2.098 60.179 62.100 0.296 0.000 1.018 134 T CB 1.969 70.967 68.868 0.217 0.000 1.151 134 T HN 0.120 nan 8.240 nan 0.000 0.529 135 P HA -0.058 nan 4.420 nan 0.000 0.216 135 P C 1.593 178.970 177.300 0.129 0.000 1.150 135 P CA 1.585 64.776 63.100 0.152 0.000 0.843 135 P CB -0.291 31.461 31.700 0.085 0.000 0.787 136 A N -1.453 121.450 122.820 0.138 0.000 2.019 136 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 136 A C 2.006 179.656 177.584 0.111 0.000 1.164 136 A CA 1.106 53.200 52.037 0.095 0.000 0.644 136 A CB -1.833 17.214 19.000 0.079 0.000 0.805 136 A HN 0.157 nan 8.150 nan 0.000 0.449 137 F N 0.431 120.409 119.950 0.046 0.000 2.216 137 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 137 F C 1.646 177.430 175.800 -0.026 0.000 1.085 137 F CA 1.312 59.324 58.000 0.021 0.000 1.326 137 F CB -0.129 38.916 39.000 0.076 0.000 1.027 137 F HN 0.142 nan 8.300 nan 0.000 0.497 138 L N -0.143 121.163 121.223 0.139 0.000 2.551 138 L HA -0.052 4.288 4.340 -0.000 0.000 0.228 138 L C 1.675 178.495 176.870 -0.083 0.000 1.153 138 L CA 0.483 55.271 54.840 -0.087 0.000 0.851 138 L CB -0.391 41.514 42.059 -0.257 0.000 0.959 138 L HN 0.009 nan 8.230 nan 0.000 0.451 139 R N -0.273 120.200 120.500 -0.046 0.000 2.432 139 R HA 0.297 4.637 4.340 -0.000 0.000 0.260 139 R C 0.221 176.498 176.300 -0.038 0.000 0.935 139 R CA -0.163 55.913 56.100 -0.040 0.000 1.080 139 R CB 0.297 30.578 30.300 -0.032 0.000 1.155 139 R HN 0.264 nan 8.270 nan 0.000 0.531 140 L N 0.916 122.106 121.223 -0.054 0.000 2.461 140 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 140 L C 1.961 178.837 176.870 0.009 0.000 1.197 140 L CA 0.243 55.029 54.840 -0.088 0.000 0.836 140 L CB 0.718 42.626 42.059 -0.253 0.000 1.105 140 L HN -0.007 nan 8.230 nan 0.000 0.477 141 R N 1.287 121.722 120.500 -0.109 0.000 2.142 141 R HA 0.151 4.491 4.340 -0.000 0.000 0.204 141 R C 0.248 176.407 176.300 -0.234 0.000 1.059 141 R CA 0.339 56.387 56.100 -0.087 0.000 1.055 141 R CB 0.568 30.825 30.300 -0.072 0.000 0.976 141 R HN 0.735 nan 8.270 nan 0.000 0.483 142 Q N 0.802 120.385 119.800 -0.361 0.000 2.295 142 Q HA 0.352 4.692 4.340 -0.000 0.000 0.268 142 Q C -1.778 173.934 176.000 -0.480 0.000 1.010 142 Q CA -0.776 54.772 55.803 -0.425 0.000 0.856 142 Q CB 2.526 31.140 28.738 -0.206 0.000 1.349 142 Q HN 0.119 nan 8.270 nan 0.000 0.412 143 V N -0.115 119.455 119.914 -0.573 0.000 2.735 143 V HA 1.002 5.122 4.120 -0.000 0.000 0.310 143 V C -0.188 175.801 176.094 -0.174 0.000 1.061 143 V CA -0.426 61.625 62.300 -0.414 0.000 0.913 143 V CB 1.758 33.248 31.823 -0.556 0.000 1.005 143 V HN 0.750 nan 8.190 nan 0.000 0.428 144 G N 2.105 110.832 108.800 -0.122 0.000 2.370 144 G HA2 0.732 4.692 3.960 -0.000 0.000 0.317 144 G HA3 0.732 4.692 3.960 -0.000 0.000 0.317 144 G C -0.310 174.570 174.900 -0.033 0.000 1.162 144 G CA -0.237 44.835 45.100 -0.048 0.000 0.922 144 G HN 1.559 nan 8.290 nan 0.000 0.454 145 A N 2.577 125.430 122.820 0.054 0.000 2.276 145 A HA 0.769 5.089 4.320 -0.000 0.000 0.316 145 A C 0.266 177.849 177.584 -0.001 0.000 1.229 145 A CA -0.458 51.620 52.037 0.068 0.000 0.851 145 A CB 1.021 20.255 19.000 0.389 0.000 1.165 145 A HN 0.543 nan 8.150 nan 0.000 0.513 146 T N 2.102 116.644 114.554 -0.020 0.000 2.758 146 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 146 T C -0.680 174.103 174.700 0.139 0.000 0.981 146 T CA -0.259 61.850 62.100 0.014 0.000 0.965 146 T CB 1.091 69.956 68.868 -0.004 0.000 0.927 146 T HN 0.663 nan 8.240 nan 0.000 0.448 147 V N 3.630 123.669 119.914 0.208 0.000 2.735 147 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 147 V C -1.131 175.253 176.094 0.483 0.000 1.061 147 V CA -0.692 61.870 62.300 0.436 0.000 0.913 147 V CB 2.108 34.263 31.823 0.554 0.000 1.005 147 V HN 0.915 nan 8.190 nan 0.000 0.428 148 E N 5.471 125.974 120.200 0.506 0.000 2.248 148 E HA 0.646 4.995 4.350 -0.000 0.000 0.267 148 E C -1.745 175.104 176.600 0.415 0.000 0.877 148 E CA -0.428 56.187 56.400 0.359 0.000 0.759 148 E CB 2.399 32.208 29.700 0.180 0.000 1.182 148 E HN 0.575 nan 8.360 nan 0.000 0.418 149 F N -1.176 118.763 119.950 -0.018 0.000 2.619 149 F HA 0.566 5.093 4.527 -0.000 0.000 0.308 149 F C -0.406 175.267 175.800 -0.213 0.000 1.097 149 F CA -1.143 56.700 58.000 -0.262 0.000 0.953 149 F CB 0.849 39.369 39.000 -0.800 0.000 1.287 149 F HN 0.217 nan 8.300 nan 0.000 0.446 150 T N 0.095 114.564 114.554 -0.142 0.000 2.928 150 T HA 0.833 5.183 4.350 -0.000 0.000 0.284 150 T C -0.776 173.839 174.700 -0.143 0.000 1.008 150 T CA -0.695 61.300 62.100 -0.176 0.000 1.057 150 T CB 1.717 70.525 68.868 -0.100 0.000 1.018 150 T HN 0.708 nan 8.240 nan 0.000 0.493 151 V N 1.075 120.895 119.914 -0.156 0.000 2.914 151 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 151 V C 1.078 177.120 176.094 -0.087 0.000 1.084 151 V CA -0.694 61.533 62.300 -0.122 0.000 0.963 151 V CB 1.918 33.646 31.823 -0.157 0.000 1.025 151 V HN 1.253 nan 8.190 nan 0.000 0.432 152 G N 0.606 109.372 108.800 -0.055 0.000 2.514 152 G HA2 0.182 4.142 3.960 -0.000 0.000 0.245 152 G HA3 0.182 4.142 3.960 -0.000 0.000 0.245 152 G C 0.374 175.258 174.900 -0.027 0.000 1.488 152 G CA 0.146 45.223 45.100 -0.039 0.000 1.063 152 G HN 0.683 nan 8.290 nan 0.000 0.557 153 D N -0.009 120.380 120.400 -0.018 0.000 2.103 153 D HA -0.002 4.638 4.640 -0.000 0.000 0.199 153 D C 0.926 177.234 176.300 0.015 0.000 0.978 153 D CA 0.795 54.791 54.000 -0.007 0.000 0.829 153 D CB -0.044 40.749 40.800 -0.011 0.000 0.981 153 D HN 0.269 nan 8.370 nan 0.000 0.464 154 K N 1.668 122.087 120.400 0.031 0.000 2.448 154 K HA 0.151 4.471 4.320 -0.000 0.000 0.278 154 K C -2.399 174.275 176.600 0.124 0.000 1.009 154 K CA -1.120 55.218 56.287 0.084 0.000 0.995 154 K CB 0.157 32.704 32.500 0.078 0.000 0.917 154 K HN -0.029 nan 8.250 nan 0.000 0.481 155 P HA -0.019 nan 4.420 nan 0.000 0.268 155 P C -0.905 176.396 177.300 0.003 0.000 1.204 155 P CA -0.137 62.993 63.100 0.049 0.000 0.768 155 P CB 0.596 32.346 31.700 0.084 0.000 0.842 156 V N 4.482 124.303 119.914 -0.156 0.000 2.334 156 V HA 0.272 4.392 4.120 -0.000 0.000 0.281 156 V C 0.223 176.201 176.094 -0.195 0.000 1.016 156 V CA -0.407 61.690 62.300 -0.338 0.000 0.832 156 V CB 0.704 32.243 31.823 -0.473 0.000 0.999 156 V HN 0.557 nan 8.190 nan 0.000 0.439 157 N N 4.060 122.696 118.700 -0.105 0.000 2.362 157 N HA 0.324 5.064 4.740 -0.000 0.000 0.298 157 N C -0.101 175.469 175.510 0.101 0.000 1.048 157 N CA -0.481 52.595 53.050 0.043 0.000 0.858 157 N CB 0.891 39.430 38.487 0.087 0.000 1.218 157 N HN 0.799 nan 8.380 nan 0.000 0.488 158 N N 1.464 120.278 118.700 0.189 0.000 2.727 158 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 158 N C -1.267 174.447 175.510 0.339 0.000 1.040 158 N CA 0.092 53.295 53.050 0.256 0.000 0.712 158 N CB -0.890 37.718 38.487 0.202 0.000 0.912 158 N HN 0.368 nan 8.380 nan 0.000 0.545 159 F N 2.120 122.173 119.950 0.171 0.000 2.467 159 F HA 0.426 4.953 4.527 -0.000 0.000 0.362 159 F C 0.758 176.816 175.800 0.429 0.000 1.090 159 F CA -0.325 57.778 58.000 0.171 0.000 1.202 159 F CB 0.524 39.514 39.000 -0.016 0.000 1.113 159 F HN 0.197 nan 8.300 nan 0.000 0.541 163 E N 6.978 127.243 120.200 0.108 0.000 2.145 163 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 163 E C -1.099 175.645 176.600 0.240 0.000 0.906 163 E CA -0.748 55.753 56.400 0.169 0.000 0.761 163 E CB 1.373 31.267 29.700 0.323 0.000 1.116 163 E HN 0.451 nan 8.360 nan 0.000 0.408 164 R N 3.263 123.835 120.500 0.120 0.000 2.437 164 R HA 0.398 4.738 4.340 -0.000 0.000 0.310 164 R C -0.636 175.574 176.300 -0.151 0.000 0.955 164 R CA -0.758 55.352 56.100 0.016 0.000 0.851 164 R CB 1.486 31.837 30.300 0.085 0.000 1.161 164 R HN 0.532 nan 8.270 nan 0.000 0.446 165 H N 2.791 121.723 119.070 -0.230 0.000 2.469 165 H HA 0.331 4.887 4.556 -0.000 0.000 0.342 165 H C -0.849 174.273 175.328 -0.344 0.000 1.115 165 H CA -0.416 55.567 56.048 -0.108 0.000 1.204 165 H CB 1.680 31.442 29.762 0.001 0.000 1.492 165 H HN 0.513 nan 8.280 nan 0.000 0.499 166 Y N 1.129 121.564 120.300 0.224 0.000 2.524 166 Y HA 0.240 4.790 4.550 -0.000 0.000 0.347 166 Y C -0.823 175.227 175.900 0.249 0.000 1.005 166 Y CA -1.087 57.124 58.100 0.186 0.000 1.025 166 Y CB 1.982 40.513 38.460 0.118 0.000 1.275 166 Y HN 0.449 nan 8.280 nan 0.000 0.460 167 F N 4.247 124.339 119.950 0.237 0.000 2.427 167 F HA 0.663 5.190 4.527 -0.000 0.000 0.348 167 F C 0.414 176.296 175.800 0.137 0.000 1.125 167 F CA -0.952 57.150 58.000 0.170 0.000 0.989 167 F CB 0.351 39.416 39.000 0.108 0.000 1.165 167 F HN 0.755 nan 8.300 nan 0.000 0.442 168 R N 2.080 122.281 120.500 -0.497 0.000 3.923 168 R HA -0.320 4.020 4.340 -0.000 0.000 0.400 168 R C 0.037 176.254 176.300 -0.138 0.000 0.241 168 R CA 1.718 57.569 56.100 -0.415 0.000 1.284 168 R CB -1.017 28.919 30.300 -0.607 0.000 1.006 168 R HN 0.659 nan 8.270 nan 0.000 0.559 169 N N 2.065 120.708 118.700 -0.095 0.000 2.279 169 N HA 0.074 4.814 4.740 -0.000 0.000 0.226 169 N C -0.809 174.750 175.510 0.081 0.000 1.126 169 N CA 0.412 53.444 53.050 -0.029 0.000 0.846 169 N CB 0.767 39.225 38.487 -0.048 0.000 1.050 169 N HN 0.273 nan 8.380 nan 0.000 0.502 170 Q N 0.792 120.684 119.800 0.153 0.000 2.348 170 Q HA 0.323 4.663 4.340 -0.000 0.000 0.265 170 Q C -0.592 175.577 176.000 0.281 0.000 0.998 170 Q CA -0.779 55.144 55.803 0.199 0.000 0.831 170 Q CB 2.421 31.260 28.738 0.169 0.000 1.251 170 Q HN 0.111 nan 8.270 nan 0.000 0.456 171 L N 3.474 124.847 121.223 0.251 0.000 2.462 171 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 171 L C -0.266 176.581 176.870 -0.038 0.000 1.166 171 L CA 0.836 55.688 54.840 0.019 0.000 0.880 171 L CB 0.271 42.320 42.059 -0.018 0.000 1.142 171 L HN 0.816 nan 8.230 nan 0.000 0.473 172 L N 3.026 124.188 121.223 -0.103 0.000 2.262 172 L HA 0.311 4.651 4.340 -0.000 0.000 0.197 172 L C 0.335 177.117 176.870 -0.148 0.000 1.073 172 L CA 0.251 55.048 54.840 -0.072 0.000 0.800 172 L CB -0.148 41.891 42.059 -0.034 0.000 0.987 172 L HN 0.652 nan 8.230 nan 0.000 0.470 173 K N -0.888 119.385 120.400 -0.212 0.000 2.598 173 K HA 0.341 4.661 4.320 -0.000 0.000 0.271 173 K C -1.429 174.915 176.600 -0.426 0.000 0.947 173 K CA -0.194 55.877 56.287 -0.360 0.000 0.854 173 K CB 1.995 34.227 32.500 -0.447 0.000 1.401 173 K HN -0.144 nan 8.250 nan 0.000 0.415 174 S N 3.101 118.480 115.700 -0.535 0.000 2.482 174 S HA 0.799 5.269 4.470 -0.000 0.000 0.303 174 S C -1.469 172.744 174.600 -0.644 0.000 1.091 174 S CA -0.566 57.401 58.200 -0.389 0.000 1.057 174 S CB 0.231 63.299 63.200 -0.220 0.000 1.031 174 S HN 0.356 nan 8.310 nan 0.000 0.485 175 F N 2.486 122.338 119.950 -0.164 0.000 2.495 175 F HA 0.463 4.990 4.527 -0.000 0.000 0.327 175 F C 0.114 175.502 175.800 -0.686 0.000 1.103 175 F CA -0.891 56.802 58.000 -0.512 0.000 0.949 175 F CB 1.721 40.374 39.000 -0.579 0.000 1.142 175 F HN 0.436 nan 8.300 nan 0.000 0.457 176 D N 3.334 123.329 120.400 -0.676 0.000 2.462 176 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 176 D C -1.451 174.445 176.300 -0.674 0.000 1.122 176 D CA -0.244 53.435 54.000 -0.536 0.000 0.864 176 D CB 0.546 41.169 40.800 -0.294 0.000 1.098 176 D HN 0.118 nan 8.370 nan 0.000 0.541 177 F N 2.139 121.856 119.950 -0.390 0.000 2.480 177 F HA 0.397 4.924 4.527 -0.000 0.000 0.329 177 F C 0.684 176.169 175.800 -0.525 0.000 1.091 177 F CA -0.686 57.032 58.000 -0.470 0.000 0.972 177 F CB 1.579 40.073 39.000 -0.844 0.000 1.150 177 F HN 0.227 nan 8.300 nan 0.000 0.467 178 H N 3.124 122.212 119.070 0.030 0.000 2.587 178 H HA 0.285 4.841 4.556 -0.000 0.000 0.325 178 H C -0.735 174.655 175.328 0.103 0.000 1.012 178 H CA -0.683 55.419 56.048 0.090 0.000 1.213 178 H CB 1.134 30.959 29.762 0.105 0.000 1.431 178 H HN 0.390 nan 8.280 nan 0.000 0.492 179 F N 0.943 121.032 119.950 0.230 0.000 2.450 179 F HA 0.190 4.717 4.527 -0.000 0.000 0.339 179 F C 1.719 177.705 175.800 0.310 0.000 1.146 179 F CA 0.327 58.504 58.000 0.294 0.000 1.267 179 F CB 0.581 39.790 39.000 0.349 0.000 1.178 179 F HN 0.535 nan 8.300 nan 0.000 0.585 180 G N 0.808 109.893 108.800 0.475 0.000 2.516 180 G HA2 0.134 4.094 3.960 -0.000 0.000 0.276 180 G HA3 0.134 4.094 3.960 -0.000 0.000 0.276 180 G C -1.076 174.063 174.900 0.399 0.000 1.390 180 G CA -0.650 44.673 45.100 0.372 0.000 1.050 180 G HN 0.505 nan 8.290 nan 0.000 0.519 181 F N -0.182 119.898 119.950 0.217 0.000 2.578 181 F HA 0.294 4.821 4.527 -0.000 0.000 0.376 181 F C 0.370 176.280 175.800 0.183 0.000 1.085 181 F CA -0.930 57.176 58.000 0.178 0.000 1.260 181 F CB 0.111 39.180 39.000 0.114 0.000 1.095 181 F HN 0.206 nan 8.300 nan 0.000 0.573 182 C N 8.461 127.333 119.300 -0.714 0.000 2.273 182 C HA 0.481 4.941 4.460 -0.000 0.000 0.328 182 C C 0.284 174.791 174.990 -0.806 0.000 1.275 182 C CA -1.112 57.605 59.018 -0.501 0.000 1.704 182 C CB -0.679 26.927 27.740 -0.223 0.000 2.326 182 C HN 0.598 nan 8.230 nan 0.000 0.517 183 I N 5.912 126.239 120.570 -0.404 0.000 2.352 183 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 183 I C -1.992 174.030 176.117 -0.157 0.000 1.036 183 I CA -1.453 59.737 61.300 -0.183 0.000 1.336 183 I CB 0.564 38.564 38.000 -0.000 0.000 1.407 183 I HN 0.330 nan 8.210 nan 0.000 0.497 184 P HA 0.011 nan 4.420 nan 0.000 0.269 184 P C 0.064 177.329 177.300 -0.058 0.000 1.217 184 P CA 0.096 63.153 63.100 -0.071 0.000 0.783 184 P CB 0.417 32.106 31.700 -0.019 0.000 0.898 185 S N -0.880 114.785 115.700 -0.060 0.000 3.549 185 S HA -0.100 4.370 4.470 -0.000 0.000 0.366 185 S C 0.215 174.777 174.600 -0.064 0.000 1.012 185 S CA 1.202 59.370 58.200 -0.053 0.000 1.141 185 S CB -2.251 60.931 63.200 -0.030 0.000 0.910 185 S HN 0.833 nan 8.310 nan 0.000 0.471 186 S N -1.513 114.127 115.700 -0.100 0.000 2.636 186 S HA 0.641 5.111 4.470 -0.000 0.000 0.268 186 S C -1.246 173.249 174.600 -0.176 0.000 1.159 186 S CA -1.221 56.913 58.200 -0.109 0.000 0.815 186 S CB 1.609 64.757 63.200 -0.086 0.000 1.130 186 S HN 0.232 nan 8.310 nan 0.000 0.471 187 K N 1.041 121.343 120.400 -0.164 0.000 2.258 187 K HA 0.330 4.650 4.320 -0.000 0.000 0.284 187 K C -0.795 175.624 176.600 -0.302 0.000 1.051 187 K CA -0.310 55.845 56.287 -0.220 0.000 0.923 187 K CB 0.272 32.697 32.500 -0.126 0.000 1.046 187 K HN 0.607 nan 8.250 nan 0.000 0.474 188 N N 1.591 119.944 118.700 -0.579 0.000 2.432 188 N HA 0.398 5.138 4.740 -0.000 0.000 0.292 188 N C -0.974 174.276 175.510 -0.434 0.000 1.193 188 N CA -0.400 52.263 53.050 -0.645 0.000 0.878 188 N CB 2.090 39.867 38.487 -1.183 0.000 1.252 188 N HN 0.457 nan 8.380 nan 0.000 0.520 189 T N -0.306 114.182 114.554 -0.110 0.000 2.906 189 T HA 0.510 4.859 4.350 -0.000 0.000 0.295 189 T C -0.940 173.917 174.700 0.263 0.000 1.061 189 T CA -0.444 61.725 62.100 0.114 0.000 1.000 189 T CB 1.753 70.661 68.868 0.066 0.000 1.103 189 T HN 0.605 nan 8.240 nan 0.000 0.486 190 C N 1.636 121.101 119.300 0.275 0.000 3.239 190 C HA 0.680 5.140 4.460 -0.000 0.000 0.329 190 C C -1.674 173.266 174.990 -0.083 0.000 1.252 190 C CA -0.490 58.624 59.018 0.160 0.000 1.323 190 C CB 1.458 29.389 27.740 0.317 0.000 1.663 190 C HN 1.068 nan 8.230 nan 0.000 0.487 191 E N 2.419 122.523 120.200 -0.160 0.000 2.199 191 E HA 0.487 4.837 4.350 -0.000 0.000 0.265 191 E C -1.286 175.149 176.600 -0.275 0.000 0.882 191 E CA -0.317 55.964 56.400 -0.198 0.000 0.759 191 E CB 1.013 30.669 29.700 -0.074 0.000 1.148 191 E HN 0.854 nan 8.360 nan 0.000 0.412 192 H N 3.438 122.330 119.070 -0.297 0.000 2.457 192 H HA 0.372 4.928 4.556 -0.000 0.000 0.335 192 H C -0.286 174.805 175.328 -0.394 0.000 1.115 192 H CA -1.081 54.550 56.048 -0.696 0.000 1.219 192 H CB 1.449 30.411 29.762 -1.334 0.000 1.471 192 H HN 0.304 nan 8.280 nan 0.000 0.491 193 I N 4.003 124.468 120.570 -0.176 0.000 2.330 193 I HA 0.097 4.266 4.170 -0.000 0.000 0.289 193 I C -0.693 175.447 176.117 0.037 0.000 1.001 193 I CA -0.515 60.775 61.300 -0.017 0.000 1.193 193 I CB 0.249 38.258 38.000 0.016 0.000 1.345 193 I HN 0.605 nan 8.210 nan 0.000 0.461 194 Y N 4.064 124.310 120.300 -0.090 0.000 2.353 194 Y HA 0.269 4.819 4.550 -0.000 0.000 0.340 194 Y C 0.445 176.240 175.900 -0.174 0.000 0.972 194 Y CA -0.587 57.419 58.100 -0.157 0.000 1.157 194 Y CB 1.036 39.228 38.460 -0.446 0.000 1.157 194 Y HN 0.426 nan 8.280 nan 0.000 0.495 195 D N 4.431 124.994 120.400 0.272 0.000 2.359 195 D HA 0.157 4.797 4.640 -0.000 0.000 0.230 195 D C -0.538 176.017 176.300 0.425 0.000 1.118 195 D CA -0.109 53.996 54.000 0.176 0.000 0.844 195 D CB 0.780 41.667 40.800 0.145 0.000 1.059 195 D HN 0.216 nan 8.370 nan 0.000 0.493 196 F N 3.424 123.462 119.950 0.147 0.000 2.389 196 F HA 0.262 4.789 4.527 -0.000 0.000 0.337 196 F C -1.338 174.485 175.800 0.038 0.000 1.112 196 F CA -2.829 55.239 58.000 0.112 0.000 1.192 196 F CB -0.044 38.949 39.000 -0.011 0.000 1.185 196 F HN 0.105 nan 8.300 nan 0.000 0.552 197 P HA 0.198 nan 4.420 nan 0.000 0.286 197 P C -2.713 174.604 177.300 0.028 0.000 1.269 197 P CA -1.535 61.599 63.100 0.057 0.000 0.787 197 P CB 0.649 32.341 31.700 -0.015 0.000 0.920 198 P HA 0.114 nan 4.420 nan 0.000 0.266 198 P C -0.295 176.987 177.300 -0.030 0.000 1.215 198 P CA 0.359 63.457 63.100 -0.004 0.000 0.763 198 P CB 0.615 32.312 31.700 -0.005 0.000 0.806 199 L N 2.500 123.692 121.223 -0.053 0.000 2.357 199 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 199 L C 1.423 178.253 176.870 -0.066 0.000 1.080 199 L CA -0.738 54.056 54.840 -0.076 0.000 0.803 199 L CB 0.982 42.967 42.059 -0.124 0.000 1.174 199 L HN 0.427 nan 8.230 nan 0.000 0.443 200 S N 0.611 116.274 115.700 -0.061 0.000 2.584 200 S HA 0.080 4.550 4.470 -0.000 0.000 0.270 200 S C 0.835 175.398 174.600 -0.061 0.000 1.346 200 S CA -0.609 57.562 58.200 -0.049 0.000 1.018 200 S CB 1.132 64.311 63.200 -0.036 0.000 0.899 200 S HN 0.599 nan 8.310 nan 0.000 0.542 201 E N 1.740 121.913 120.200 -0.046 0.000 2.106 201 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 201 E C 1.839 178.408 176.600 -0.051 0.000 0.984 201 E CA 1.430 57.801 56.400 -0.048 0.000 0.806 201 E CB -0.424 29.257 29.700 -0.032 0.000 0.750 201 E HN 0.831 nan 8.360 nan 0.000 0.458 202 E N 0.821 120.998 120.200 -0.038 0.000 2.077 202 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 202 E C 1.988 178.556 176.600 -0.054 0.000 0.989 202 E CA 0.521 56.904 56.400 -0.027 0.000 0.800 202 E CB -0.244 29.453 29.700 -0.006 0.000 0.746 202 E HN 0.078 nan 8.360 nan 0.000 0.452 203 L N 0.538 121.710 121.223 -0.086 0.000 2.056 203 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 203 L C 1.924 178.634 176.870 -0.266 0.000 1.078 203 L CA 1.470 56.208 54.840 -0.171 0.000 0.749 203 L CB -0.302 41.668 42.059 -0.148 0.000 0.901 203 L HN 0.143 nan 8.230 nan 0.000 0.433 204 I N -0.943 119.507 120.570 -0.200 0.000 2.208 204 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 204 I C 2.381 178.391 176.117 -0.178 0.000 1.097 204 I CA 1.479 62.651 61.300 -0.214 0.000 1.363 204 I CB -0.456 37.454 38.000 -0.149 0.000 1.051 204 I HN 0.240 nan 8.210 nan 0.000 0.413 205 S N -0.109 115.521 115.700 -0.116 0.000 2.368 205 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 205 S C 1.025 175.586 174.600 -0.064 0.000 1.030 205 S CA 0.916 59.072 58.200 -0.072 0.000 0.999 205 S CB -0.264 62.914 63.200 -0.037 0.000 0.844 205 S HN 0.346 nan 8.310 nan 0.000 0.459 209 R N 1.235 121.692 120.500 -0.073 0.000 2.276 209 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 209 R C 0.060 176.124 176.300 -0.393 0.000 1.017 209 R CA 0.800 56.757 56.100 -0.239 0.000 1.010 209 R CB 0.041 30.136 30.300 -0.342 0.000 0.900 209 R HN 0.343 nan 8.270 nan 0.000 0.469 210 H N 0.867 120.017 119.070 0.133 0.000 2.348 210 H HA 0.230 4.786 4.556 -0.000 0.000 0.232 210 H C -2.347 173.066 175.328 0.142 0.000 1.419 210 H CA -2.370 53.781 56.048 0.171 0.000 1.416 210 H CB 0.820 30.776 29.762 0.323 0.000 1.510 210 H HN 0.040 nan 8.280 nan 0.000 0.507 211 P HA -0.100 nan 4.420 nan 0.000 0.266 211 P C -0.250 176.906 177.300 -0.239 0.000 1.195 211 P CA 0.241 63.169 63.100 -0.286 0.000 0.768 211 P CB 0.920 32.219 31.700 -0.669 0.000 0.838 212 Y N -0.699 119.691 120.300 0.151 0.000 4.929 212 Y HA -0.207 4.343 4.550 -0.000 0.000 0.253 212 Y C 1.446 177.442 175.900 0.162 0.000 0.946 212 Y CA 1.019 59.197 58.100 0.129 0.000 1.905 212 Y CB -2.850 35.654 38.460 0.074 0.000 1.400 212 Y HN 0.459 nan 8.280 nan 0.000 0.531 213 E N -0.313 120.076 120.200 0.316 0.000 2.478 213 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 213 E C 0.270 177.020 176.600 0.250 0.000 1.045 213 E CA 0.643 57.146 56.400 0.171 0.000 0.868 213 E CB 0.247 29.949 29.700 0.004 0.000 0.885 213 E HN 0.262 nan 8.360 nan 0.000 0.505 214 T N 1.796 116.648 114.554 0.495 0.000 2.744 214 T HA 0.293 4.643 4.350 -0.000 0.000 0.291 214 T C -0.276 174.753 174.700 0.549 0.000 0.957 214 T CA -0.204 62.246 62.100 0.584 0.000 1.002 214 T CB 1.172 70.439 68.868 0.666 0.000 0.919 214 T HN -0.007 nan 8.240 nan 0.000 0.468 215 Q N 1.335 121.420 119.800 0.475 0.000 2.495 215 Q HA 0.727 5.067 4.340 -0.000 0.000 0.287 215 Q C -0.942 175.306 176.000 0.414 0.000 1.078 215 Q CA -1.114 54.955 55.803 0.444 0.000 0.793 215 Q CB 2.444 31.344 28.738 0.271 0.000 1.459 215 Q HN 0.739 nan 8.270 nan 0.000 0.422 216 S N -0.172 115.715 115.700 0.312 0.000 2.564 216 S HA 0.589 5.059 4.470 -0.000 0.000 0.274 216 S C -1.505 173.131 174.600 0.060 0.000 1.124 216 S CA -0.911 57.337 58.200 0.081 0.000 0.869 216 S CB 2.019 65.025 63.200 -0.323 0.000 1.105 216 S HN 0.453 nan 8.310 nan 0.000 0.472 217 D N 1.442 121.841 120.400 -0.000 0.000 2.391 217 D HA 0.543 5.183 4.640 -0.000 0.000 0.245 217 D C -1.002 175.054 176.300 -0.406 0.000 1.069 217 D CA -0.266 53.620 54.000 -0.191 0.000 0.831 217 D CB 2.113 42.718 40.800 -0.325 0.000 1.204 217 D HN 0.497 nan 8.370 nan 0.000 0.503 218 S N 2.094 117.588 115.700 -0.342 0.000 2.594 218 S HA 0.409 4.879 4.470 -0.000 0.000 0.322 218 S C -0.440 173.923 174.600 -0.395 0.000 1.085 218 S CA -0.644 57.376 58.200 -0.300 0.000 1.116 218 S CB 0.172 63.322 63.200 -0.082 0.000 0.979 218 S HN 0.206 nan 8.310 nan 0.000 0.465 219 F N 2.654 122.515 119.950 -0.148 0.000 2.410 219 F HA 0.460 4.987 4.527 -0.000 0.000 0.349 219 F C -0.201 175.411 175.800 -0.314 0.000 1.117 219 F CA -0.815 57.060 58.000 -0.209 0.000 1.104 219 F CB 0.658 39.577 39.000 -0.135 0.000 1.122 219 F HN 0.442 nan 8.300 nan 0.000 0.483 220 Y N 3.017 123.290 120.300 -0.044 0.000 2.352 220 Y HA 0.557 5.107 4.550 -0.000 0.000 0.339 220 Y C -0.723 175.097 175.900 -0.133 0.000 0.992 220 Y CA -1.106 57.029 58.100 0.058 0.000 1.100 220 Y CB 1.105 39.708 38.460 0.238 0.000 1.192 220 Y HN 0.367 nan 8.280 nan 0.000 0.458 221 F N 1.544 121.704 119.950 0.350 0.000 2.546 221 F HA 0.728 5.255 4.527 -0.000 0.000 0.320 221 F C -0.675 175.319 175.800 0.323 0.000 1.076 221 F CA -1.299 56.868 58.000 0.279 0.000 0.928 221 F CB 1.762 40.860 39.000 0.164 0.000 1.189 221 F HN 0.019 nan 8.300 nan 0.000 0.465 222 V N 1.978 122.125 119.914 0.389 0.000 2.482 222 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 222 V C -0.790 175.411 176.094 0.177 0.000 1.026 222 V CA -1.004 61.403 62.300 0.179 0.000 0.856 222 V CB 1.349 33.040 31.823 -0.220 0.000 1.001 222 V HN 0.828 nan 8.190 nan 0.000 0.424 223 D N 3.593 124.093 120.400 0.166 0.000 2.746 223 D HA -0.167 4.472 4.640 -0.000 0.000 0.236 223 D C 0.614 177.014 176.300 0.166 0.000 1.129 223 D CA 1.401 55.490 54.000 0.149 0.000 0.691 223 D CB -0.608 40.270 40.800 0.130 0.000 1.077 223 D HN 0.935 nan 8.370 nan 0.000 0.432 224 D N -1.578 118.936 120.400 0.190 0.000 3.077 224 D HA -0.227 4.413 4.640 -0.000 0.000 0.212 224 D C 0.256 176.725 176.300 0.282 0.000 1.125 224 D CA 0.995 55.086 54.000 0.152 0.000 0.970 224 D CB -0.623 40.222 40.800 0.076 0.000 1.110 224 D HN 0.513 nan 8.370 nan 0.000 0.419 225 R N 0.197 120.919 120.500 0.370 0.000 2.437 225 R HA 0.440 4.780 4.340 -0.000 0.000 0.310 225 R C -0.165 176.349 176.300 0.356 0.000 0.955 225 R CA -0.979 55.333 56.100 0.353 0.000 0.851 225 R CB 1.628 32.074 30.300 0.243 0.000 1.161 225 R HN -0.035 nan 8.270 nan 0.000 0.446 226 L N 5.301 126.655 121.223 0.217 0.000 2.513 226 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 226 L C -0.252 176.629 176.870 0.018 0.000 1.187 226 L CA 0.443 55.165 54.840 -0.196 0.000 0.895 226 L CB 0.715 42.653 42.059 -0.202 0.000 1.147 226 L HN 0.463 nan 8.230 nan 0.000 0.483 230 N N 3.473 122.427 118.700 0.423 0.000 2.443 230 N HA 0.432 5.172 4.740 -0.000 0.000 0.293 230 N C -0.896 174.740 175.510 0.210 0.000 1.159 230 N CA -0.572 52.640 53.050 0.269 0.000 0.904 230 N CB 2.255 40.855 38.487 0.189 0.000 1.214 230 N HN 0.538 nan 8.380 nan 0.000 0.513 231 K N 0.281 120.795 120.400 0.189 0.000 2.443 231 K HA 0.902 5.222 4.320 -0.000 0.000 0.251 231 K C -1.270 175.362 176.600 0.054 0.000 0.972 231 K CA -0.944 55.414 56.287 0.119 0.000 0.833 231 K CB 2.405 34.946 32.500 0.068 0.000 1.317 231 K HN 0.618 nan 8.250 nan 0.000 0.441 232 A N 1.355 124.175 122.820 -0.001 0.000 2.604 232 A HA 0.557 4.877 4.320 -0.000 0.000 0.295 232 A C -2.102 175.374 177.584 -0.179 0.000 1.067 232 A CA -0.866 50.975 52.037 -0.326 0.000 0.683 232 A CB 1.320 20.146 19.000 -0.291 0.000 1.281 232 A HN 0.785 nan 8.150 nan 0.000 0.407 233 D N -0.741 119.434 120.400 -0.376 0.000 2.547 233 D HA 0.709 5.349 4.640 -0.000 0.000 0.231 233 D C -1.262 174.843 176.300 -0.325 0.000 1.099 233 D CA -0.380 53.582 54.000 -0.063 0.000 0.901 233 D CB 0.720 41.644 40.800 0.207 0.000 1.478 233 D HN 0.362 nan 8.370 nan 0.000 0.471 234 Y N -0.719 119.639 120.300 0.097 0.000 2.524 234 Y HA 0.694 5.244 4.550 -0.000 0.000 0.344 234 Y C 0.124 175.849 175.900 -0.290 0.000 1.012 234 Y CA -1.251 56.736 58.100 -0.188 0.000 1.068 234 Y CB 2.504 40.741 38.460 -0.371 0.000 1.249 234 Y HN 0.472 nan 8.280 nan 0.000 0.468 235 S N 0.420 115.862 115.700 -0.431 0.000 2.521 235 S HA 0.562 5.032 4.470 -0.000 0.000 0.295 235 S C -1.348 172.931 174.600 -0.535 0.000 1.098 235 S CA -0.393 57.543 58.200 -0.441 0.000 0.999 235 S CB 0.453 63.408 63.200 -0.408 0.000 1.034 235 S HN 0.599 nan 8.310 nan 0.000 0.483 236 Y N 1.753 122.051 120.300 -0.003 0.000 2.675 236 Y HA 0.203 4.753 4.550 -0.000 0.000 0.248 236 Y C 1.952 177.866 175.900 0.024 0.000 1.161 236 Y CA -0.266 57.863 58.100 0.049 0.000 1.203 236 Y CB 0.189 38.685 38.460 0.060 0.000 1.262 236 Y HN 0.685 nan 8.280 nan 0.000 0.544 237 S N -0.350 115.401 115.700 0.085 0.000 2.595 237 S HA 0.338 4.808 4.470 -0.000 0.000 0.235 237 S C 1.216 175.850 174.600 0.057 0.000 0.974 237 S CA 0.452 58.680 58.200 0.046 0.000 0.942 237 S CB -0.470 62.721 63.200 -0.016 0.000 0.766 237 S HN 0.635 nan 8.310 nan 0.000 0.536 238 G N 0.089 108.941 108.800 0.087 0.000 2.712 238 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 238 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 238 G C 0.133 175.075 174.900 0.070 0.000 1.181 238 G CA -0.350 44.806 45.100 0.093 0.000 0.762 238 G HN 0.185 nan 8.290 nan 0.000 0.641 239 T N 1.692 116.298 114.554 0.087 0.000 3.035 239 T HA 0.218 4.568 4.350 -0.000 0.000 0.259 239 T C -0.021 174.715 174.700 0.060 0.000 1.078 239 T CA 1.703 63.848 62.100 0.074 0.000 1.132 239 T CB -0.444 68.485 68.868 0.101 0.000 0.900 239 T HN 0.837 nan 8.240 nan 0.000 0.480 240 P HA 0.000 nan 4.420 nan 0.000 0.216 240 P CA 0.000 63.144 63.100 0.073 0.000 0.800 240 P CB 0.000 31.735 31.700 0.058 0.000 0.726