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 3f1r_1_A DATA FIRST_RESID 52 DATA SEQUENCE PGAAQLAHLH GILRRRQLYC RTGFHLQILP DGSVQGTRQD HSLFGILEFI DATA SEQUENCE SVAVGLVSIR GVDSGLYLGM NDKGELYGSE KLTSECIFRE QFEENWYNTY DATA SEQUENCE SSNIYKHGDT GRRYFVALNK DGTPRDGARS KRHQKFTHFL PRPVDPERVP DATA SEQUENCE ELYKDLL 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.303 177.300 0.004 0.000 1.155 52 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 52 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 53 G N -4.367 104.435 108.800 0.003 0.000 2.322 53 G HA2 0.727 4.727 3.960 0.068 0.000 0.295 53 G HA3 0.727 4.727 3.960 0.068 0.000 0.295 53 G C 0.443 175.348 174.900 0.009 0.000 1.369 53 G CA 1.689 46.794 45.100 0.010 0.000 0.821 53 G HN 2.262 nan 8.290 nan 0.000 0.536 54 A N -0.877 121.951 122.820 0.014 0.000 4.095 54 A HA 0.183 4.544 4.320 0.068 0.000 0.309 54 A C 2.194 179.794 177.584 0.026 0.000 2.021 54 A CA 3.200 55.246 52.037 0.015 0.000 0.834 54 A CB -1.571 17.433 19.000 0.007 0.000 1.337 54 A HN 2.691 nan 8.150 nan 0.000 0.509 55 A N -0.695 122.140 122.820 0.026 0.000 2.308 55 A HA 0.495 4.855 4.320 0.068 0.000 0.217 55 A C 2.121 179.749 177.584 0.074 0.000 1.216 55 A CA 1.615 53.681 52.037 0.048 0.000 0.864 55 A CB -0.839 18.187 19.000 0.043 0.000 0.902 55 A HN 2.159 nan 8.150 nan 0.000 0.499 56 Q N -0.149 119.681 119.800 0.050 0.000 2.077 56 Q HA -0.207 4.173 4.340 0.068 0.000 0.206 56 Q C 2.096 178.175 176.000 0.131 0.000 0.989 56 Q CA 2.058 57.901 55.803 0.066 0.000 0.853 56 Q CB -1.074 27.684 28.738 0.033 0.000 0.907 56 Q HN 0.766 nan 8.270 nan 0.000 0.418 57 L N 0.346 121.637 121.223 0.114 0.000 1.989 57 L HA -0.014 4.367 4.340 0.068 0.000 0.211 57 L C 2.770 179.763 176.870 0.204 0.000 1.071 57 L CA 2.655 57.585 54.840 0.150 0.000 0.749 57 L CB -0.949 41.180 42.059 0.116 0.000 0.890 57 L HN 0.458 nan 8.230 nan 0.000 0.431 58 A N -1.498 121.415 122.820 0.155 0.000 1.933 58 A HA -0.290 4.071 4.320 0.068 0.000 0.218 58 A C 2.397 180.079 177.584 0.163 0.000 1.175 58 A CA 1.691 53.815 52.037 0.145 0.000 0.628 58 A CB -1.156 17.900 19.000 0.094 0.000 0.814 58 A HN 0.782 nan 8.150 nan 0.000 0.444 59 H N -0.160 118.955 119.070 0.075 0.000 2.353 59 H HA -0.066 4.531 4.556 0.068 0.000 0.300 59 H C 1.957 177.313 175.328 0.046 0.000 1.090 59 H CA 1.843 57.922 56.048 0.052 0.000 1.327 59 H CB -0.322 29.458 29.762 0.030 0.000 1.383 59 H HN 0.416 nan 8.280 nan 0.000 0.508 60 L N 0.134 121.389 121.223 0.054 0.000 2.046 60 L HA -0.192 4.189 4.340 0.068 0.000 0.208 60 L C 2.854 179.658 176.870 -0.109 0.000 1.077 60 L CA 1.158 55.970 54.840 -0.046 0.000 0.747 60 L CB -0.516 41.558 42.059 0.025 0.000 0.896 60 L HN 0.392 nan 8.230 nan 0.000 0.432 61 H N -0.734 118.324 119.070 -0.019 0.000 2.457 61 H HA -0.134 4.463 4.556 0.068 0.000 0.297 61 H C 2.022 177.335 175.328 -0.024 0.000 1.092 61 H CA 1.381 57.425 56.048 -0.007 0.000 1.309 61 H CB -0.125 29.646 29.762 0.014 0.000 1.382 61 H HN 0.437 nan 8.280 nan 0.000 0.535 62 G N 0.556 109.375 108.800 0.032 0.000 2.408 62 G HA2 -0.170 3.831 3.960 0.068 0.000 0.217 62 G HA3 -0.170 3.831 3.960 0.068 0.000 0.217 62 G C 1.862 176.730 174.900 -0.053 0.000 1.150 62 G CA 0.513 45.607 45.100 -0.010 0.000 0.776 62 G HN 0.326 nan 8.290 nan 0.000 0.542 63 I N 0.334 120.823 120.570 -0.135 0.000 2.493 63 I HA -0.042 4.169 4.170 0.068 0.000 0.254 63 I C 2.321 178.440 176.117 0.003 0.000 1.160 63 I CA 0.548 61.780 61.300 -0.114 0.000 1.445 63 I CB -0.059 37.848 38.000 -0.154 0.000 1.086 63 I HN 0.113 nan 8.210 nan 0.000 0.433 64 L N 0.251 121.466 121.223 -0.013 0.000 2.478 64 L HA -0.010 4.371 4.340 0.068 0.000 0.223 64 L C 1.900 178.798 176.870 0.048 0.000 1.140 64 L CA 0.521 55.364 54.840 0.005 0.000 0.842 64 L CB -0.272 41.745 42.059 -0.070 0.000 0.953 64 L HN 0.181 nan 8.230 nan 0.000 0.452 65 R N 0.147 120.688 120.500 0.069 0.000 2.468 65 R HA 0.197 4.578 4.340 0.068 0.000 0.280 65 R C 0.107 176.480 176.300 0.122 0.000 0.963 65 R CA -0.147 56.012 56.100 0.099 0.000 1.083 65 R CB 0.228 30.610 30.300 0.138 0.000 1.200 65 R HN 0.297 nan 8.270 nan 0.000 0.541 66 R N 1.513 122.075 120.500 0.102 0.000 2.491 66 R HA 0.217 4.598 4.340 0.068 0.000 0.283 66 R C 0.370 176.744 176.300 0.123 0.000 1.072 66 R CA 0.260 56.436 56.100 0.126 0.000 1.048 66 R CB 0.704 31.071 30.300 0.112 0.000 0.983 66 R HN -0.127 nan 8.270 nan 0.000 0.450 67 R N 1.568 122.159 120.500 0.153 0.000 2.846 67 R HA 0.320 4.701 4.340 0.068 0.000 0.263 67 R C -0.875 175.507 176.300 0.137 0.000 1.080 67 R CA -1.019 55.127 56.100 0.077 0.000 0.961 67 R CB 1.456 31.683 30.300 -0.121 0.000 1.231 67 R HN 0.567 nan 8.270 nan 0.000 0.465 68 Q N 0.909 120.778 119.800 0.114 0.000 2.340 68 Q HA 0.409 4.790 4.340 0.068 0.000 0.268 68 Q C -1.154 174.989 176.000 0.239 0.000 1.031 68 Q CA -0.993 54.935 55.803 0.208 0.000 0.804 68 Q CB 2.310 31.172 28.738 0.207 0.000 1.286 68 Q HN 0.106 nan 8.270 nan 0.000 0.448 69 L N 3.865 125.263 121.223 0.291 0.000 2.272 69 L HA 0.283 4.663 4.340 0.068 0.000 0.284 69 L C -1.464 175.590 176.870 0.305 0.000 1.045 69 L CA -0.384 54.635 54.840 0.297 0.000 0.842 69 L CB 0.193 42.403 42.059 0.252 0.000 1.224 69 L HN 0.528 nan 8.230 nan 0.000 0.430 70 Y N 5.004 125.331 120.300 0.045 0.000 2.452 70 Y HA 0.282 4.873 4.550 0.069 0.000 0.348 70 Y C 0.219 176.151 175.900 0.054 0.000 0.985 70 Y CA -0.305 57.669 58.100 -0.211 0.000 1.214 70 Y CB 0.751 38.964 38.460 -0.412 0.000 1.136 70 Y HN 0.712 nan 8.280 nan 0.000 0.523 71 C N 8.095 127.039 119.300 -0.592 0.000 2.585 71 C HA 0.234 4.734 4.460 0.068 0.000 0.406 71 C C 1.965 176.475 174.990 -0.799 0.000 1.312 71 C CA -0.473 58.058 59.018 -0.811 0.000 1.924 71 C CB -0.264 27.058 27.740 -0.696 0.000 2.578 71 C HN 1.152 nan 8.230 nan 0.000 0.580 72 R N 2.307 122.543 120.500 -0.439 0.000 2.371 72 R HA -0.109 4.272 4.340 0.068 0.000 0.226 72 R C 1.742 177.862 176.300 -0.299 0.000 1.132 72 R CA 1.818 57.725 56.100 -0.322 0.000 1.027 72 R CB -0.096 29.877 30.300 -0.544 0.000 0.848 72 R HN 0.971 nan 8.270 nan 0.000 0.479 73 T N -3.735 110.643 114.554 -0.294 0.000 3.144 73 T HA 0.204 4.594 4.350 0.068 0.000 0.249 73 T C 0.877 175.596 174.700 0.032 0.000 1.089 73 T CA 0.334 62.365 62.100 -0.115 0.000 0.989 73 T CB 0.704 69.561 68.868 -0.019 0.000 0.992 73 T HN 0.300 nan 8.240 nan 0.000 0.540 74 G N 0.607 109.319 108.800 -0.146 0.000 2.207 74 G HA2 -0.058 3.943 3.960 0.068 0.000 0.216 74 G HA3 -0.058 3.943 3.960 0.068 0.000 0.216 74 G C -0.358 174.252 174.900 -0.482 0.000 1.053 74 G CA -0.498 44.492 45.100 -0.183 0.000 0.764 74 G HN 0.519 nan 8.290 nan 0.000 0.495 75 F N -1.428 118.334 119.950 -0.313 0.000 2.668 75 F HA 0.636 5.201 4.527 0.062 0.000 0.309 75 F C 0.023 175.741 175.800 -0.136 0.000 1.117 75 F CA -1.170 56.792 58.000 -0.063 0.000 0.951 75 F CB 1.448 40.440 39.000 -0.012 0.000 1.323 75 F HN 0.072 nan 8.300 nan 0.000 0.451 76 H N 1.306 120.557 119.070 0.302 0.000 2.488 76 H HA 0.495 5.094 4.556 0.071 0.000 0.322 76 H C -0.808 174.672 175.328 0.254 0.000 1.078 76 H CA -0.656 55.557 56.048 0.275 0.000 1.260 76 H CB 1.590 31.498 29.762 0.243 0.000 1.425 76 H HN 0.460 nan 8.280 nan 0.000 0.471 77 L N 4.214 125.627 121.223 0.318 0.000 2.462 77 L HA 0.139 4.520 4.340 0.068 0.000 0.272 77 L C -0.130 176.845 176.870 0.175 0.000 1.166 77 L CA 0.311 55.283 54.840 0.220 0.000 0.880 77 L CB 0.057 42.195 42.059 0.132 0.000 1.142 77 L HN 0.727 nan 8.230 nan 0.000 0.473 78 Q N 4.919 124.799 119.800 0.134 0.000 2.413 78 Q HA 0.621 5.001 4.340 0.068 0.000 0.276 78 Q C -1.312 174.723 176.000 0.058 0.000 1.099 78 Q CA -0.901 54.981 55.803 0.132 0.000 0.814 78 Q CB 2.147 30.996 28.738 0.184 0.000 1.379 78 Q HN 0.641 nan 8.270 nan 0.000 0.436 79 I N 3.082 123.697 120.570 0.074 0.000 2.405 79 I HA 0.279 4.490 4.170 0.068 0.000 0.280 79 I C -0.337 175.801 176.117 0.034 0.000 1.027 79 I CA -0.690 60.626 61.300 0.027 0.000 1.161 79 I CB 0.952 38.957 38.000 0.007 0.000 1.300 79 I HN 0.465 nan 8.210 nan 0.000 0.463 80 L N 7.176 128.341 121.223 -0.097 0.000 2.436 80 L HA 0.242 4.623 4.340 0.068 0.000 0.265 80 L C -1.341 175.488 176.870 -0.068 0.000 1.168 80 L CA -1.438 53.248 54.840 -0.257 0.000 0.815 80 L CB 0.287 42.140 42.059 -0.344 0.000 1.109 80 L HN 0.278 nan 8.230 nan 0.000 0.462 81 P HA -0.171 nan 4.420 nan 0.000 0.218 81 P C 0.680 177.994 177.300 0.022 0.000 1.148 81 P CA 1.129 64.265 63.100 0.059 0.000 0.822 81 P CB 0.001 31.771 31.700 0.117 0.000 0.784 82 D N -1.867 118.522 120.400 -0.017 0.000 2.392 82 D HA 0.018 4.698 4.640 0.068 0.000 0.228 82 D C 1.448 177.753 176.300 0.008 0.000 1.003 82 D CA 1.042 55.037 54.000 -0.008 0.000 0.917 82 D CB -1.027 39.756 40.800 -0.027 0.000 0.890 82 D HN 0.252 nan 8.370 nan 0.000 0.532 83 G N -0.410 108.402 108.800 0.021 0.000 2.194 83 G HA2 -0.269 3.732 3.960 0.068 0.000 0.236 83 G HA3 -0.269 3.732 3.960 0.068 0.000 0.236 83 G C 0.423 175.365 174.900 0.070 0.000 0.987 83 G CA 0.274 45.412 45.100 0.063 0.000 0.635 83 G HN 0.856 nan 8.290 nan 0.000 0.520 84 S N -0.699 115.011 115.700 0.017 0.000 2.617 84 S HA 0.750 5.261 4.470 0.068 0.000 0.269 84 S C -0.019 174.580 174.600 -0.003 0.000 1.292 84 S CA -0.097 58.110 58.200 0.012 0.000 1.010 84 S CB 2.562 65.747 63.200 -0.025 0.000 0.944 84 S HN 1.094 nan 8.310 nan 0.000 0.536 85 V N 3.057 122.973 119.914 0.003 0.000 2.588 85 V HA 0.642 4.802 4.120 0.068 0.000 0.304 85 V C -0.070 176.012 176.094 -0.020 0.000 1.042 85 V CA -0.568 61.724 62.300 -0.013 0.000 0.877 85 V CB 1.101 32.914 31.823 -0.016 0.000 0.996 85 V HN 1.134 nan 8.190 nan 0.000 0.425 86 Q N 3.243 123.033 119.800 -0.017 0.000 2.833 86 Q HA 0.795 5.175 4.340 0.068 0.000 0.340 86 Q C -0.579 175.430 176.000 0.014 0.000 0.800 86 Q CA -0.945 54.841 55.803 -0.028 0.000 0.821 86 Q CB 2.126 30.838 28.738 -0.044 0.000 1.340 86 Q HN 0.790 nan 8.270 nan 0.000 0.515 87 G N 0.054 108.845 108.800 -0.015 0.000 2.617 87 G HA2 0.526 4.527 3.960 0.068 0.000 0.306 87 G HA3 0.526 4.527 3.960 0.068 0.000 0.306 87 G C -1.486 173.623 174.900 0.347 0.000 1.360 87 G CA -0.272 44.904 45.100 0.126 0.000 0.983 87 G HN 0.427 nan 8.290 nan 0.000 0.496 88 T N 0.217 115.033 114.554 0.436 0.000 2.888 88 T HA 0.389 4.779 4.350 0.068 0.000 0.284 88 T C 1.167 176.103 174.700 0.394 0.000 1.017 88 T CA -0.650 61.687 62.100 0.396 0.000 1.022 88 T CB 1.283 70.305 68.868 0.256 0.000 1.013 88 T HN 0.430 nan 8.240 nan 0.000 0.465 89 R N 1.198 121.822 120.500 0.206 0.000 2.297 89 R HA 0.102 4.483 4.340 0.068 0.000 0.197 89 R C 0.795 177.149 176.300 0.091 0.000 0.943 89 R CA 0.097 56.196 56.100 -0.001 0.000 1.038 89 R CB 0.181 30.393 30.300 -0.147 0.000 0.957 89 R HN 0.652 nan 8.270 nan 0.000 0.484 90 Q N 1.575 121.437 119.800 0.104 0.000 2.295 90 Q HA 0.078 4.459 4.340 0.068 0.000 0.259 90 Q C -0.995 174.959 176.000 -0.076 0.000 0.976 90 Q CA -0.545 55.284 55.803 0.043 0.000 0.923 90 Q CB 1.208 29.986 28.738 0.066 0.000 1.185 90 Q HN -0.130 nan 8.270 nan 0.000 0.410 91 D N 2.504 122.834 120.400 -0.117 0.000 2.390 91 D HA -0.037 4.643 4.640 0.068 0.000 0.249 91 D C -0.310 175.921 176.300 -0.114 0.000 1.144 91 D CA 0.304 54.130 54.000 -0.289 0.000 0.880 91 D CB 0.335 41.064 40.800 -0.117 0.000 1.182 91 D HN 0.759 nan 8.370 nan 0.000 0.451 92 H N 1.089 120.035 119.070 -0.206 0.000 2.903 92 H HA -0.189 4.408 4.556 0.069 0.000 0.285 92 H C -0.139 175.167 175.328 -0.037 0.000 1.231 92 H CA 0.780 56.777 56.048 -0.084 0.000 1.135 92 H CB -1.695 28.032 29.762 -0.058 0.000 1.328 92 H HN 0.423 nan 8.280 nan 0.000 0.388 93 S N -0.034 115.688 115.700 0.036 0.000 2.563 93 S HA 0.073 4.583 4.470 0.068 0.000 0.284 93 S C 1.545 176.190 174.600 0.074 0.000 1.331 93 S CA -0.012 58.246 58.200 0.096 0.000 1.047 93 S CB 0.678 63.969 63.200 0.151 0.000 0.859 93 S HN 0.331 nan 8.310 nan 0.000 0.514 94 L N 3.965 125.186 121.223 -0.005 0.000 2.217 94 L HA 0.211 4.592 4.340 0.068 0.000 0.211 94 L C 1.246 177.951 176.870 -0.274 0.000 1.107 94 L CA 1.706 56.428 54.840 -0.197 0.000 0.783 94 L CB -0.636 41.185 42.059 -0.397 0.000 0.919 94 L HN 0.829 nan 8.230 nan 0.000 0.442 95 F N -2.056 117.924 119.950 0.049 0.000 2.727 95 F HA 0.292 4.860 4.527 0.068 0.000 0.302 95 F C 2.158 177.987 175.800 0.049 0.000 1.097 95 F CA 0.399 58.422 58.000 0.037 0.000 1.330 95 F CB -0.770 38.250 39.000 0.034 0.000 1.084 95 F HN 0.013 nan 8.300 nan 0.000 0.578 96 G N 0.480 109.413 108.800 0.222 0.000 2.712 96 G HA2 0.032 4.033 3.960 0.068 0.000 0.212 96 G HA3 0.032 4.033 3.960 0.068 0.000 0.212 96 G C 0.834 175.822 174.900 0.147 0.000 1.142 96 G CA 0.043 45.257 45.100 0.189 0.000 0.789 96 G HN 0.065 nan 8.290 nan 0.000 0.535 97 I N 2.683 123.319 120.570 0.109 0.000 2.372 97 I HA 0.241 4.452 4.170 0.068 0.000 0.298 97 I C -0.035 176.128 176.117 0.077 0.000 1.137 97 I CA -0.390 60.970 61.300 0.101 0.000 1.314 97 I CB -0.272 37.783 38.000 0.093 0.000 1.444 97 I HN -0.040 nan 8.210 nan 0.000 0.541 98 L N 5.529 126.819 121.223 0.112 0.000 2.309 98 L HA 0.462 4.842 4.340 0.068 0.000 0.282 98 L C 0.537 177.489 176.870 0.137 0.000 1.036 98 L CA -0.584 54.306 54.840 0.084 0.000 0.806 98 L CB 1.615 43.734 42.059 0.101 0.000 1.220 98 L HN 0.498 nan 8.230 nan 0.000 0.429 99 E N 2.315 122.539 120.200 0.039 0.000 2.146 99 E HA 0.307 4.698 4.350 0.068 0.000 0.282 99 E C -1.444 175.208 176.600 0.087 0.000 0.989 99 E CA -0.703 55.745 56.400 0.079 0.000 0.799 99 E CB 0.883 30.575 29.700 -0.014 0.000 1.088 99 E HN 0.311 nan 8.360 nan 0.000 0.397 100 F N 5.277 125.226 119.950 -0.000 0.000 2.390 100 F HA 0.246 4.812 4.527 0.066 0.000 0.361 100 F C 0.323 176.149 175.800 0.044 0.000 1.124 100 F CA -0.770 57.241 58.000 0.018 0.000 1.149 100 F CB 0.627 39.644 39.000 0.028 0.000 1.160 100 F HN 0.452 nan 8.300 nan 0.000 0.501 101 I N 1.952 122.586 120.570 0.107 0.000 2.297 101 I HA 0.358 4.568 4.170 0.068 0.000 0.291 101 I C 0.117 176.307 176.117 0.121 0.000 1.033 101 I CA 0.139 61.506 61.300 0.111 0.000 1.253 101 I CB 1.239 39.294 38.000 0.092 0.000 1.396 101 I HN 0.369 nan 8.210 nan 0.000 0.476 102 S N 5.246 121.024 115.700 0.130 0.000 2.498 102 S HA 0.211 4.721 4.470 0.068 0.000 0.314 102 S C 1.191 175.837 174.600 0.076 0.000 1.141 102 S CA -0.532 57.741 58.200 0.122 0.000 1.087 102 S CB 0.062 63.328 63.200 0.110 0.000 1.178 102 S HN 0.626 nan 8.310 nan 0.000 0.533 103 V N 4.742 124.698 119.914 0.069 0.000 2.270 103 V HA 0.118 4.279 4.120 0.068 0.000 0.245 103 V C 1.344 177.454 176.094 0.027 0.000 1.043 103 V CA 1.860 64.180 62.300 0.034 0.000 1.014 103 V CB -1.071 30.762 31.823 0.017 0.000 0.645 103 V HN 0.939 nan 8.190 nan 0.000 0.447 104 A N -1.536 121.307 122.820 0.038 0.000 2.594 104 A HA 0.631 4.992 4.320 0.068 0.000 0.307 104 A C -1.024 176.588 177.584 0.046 0.000 1.203 104 A CA -0.366 51.689 52.037 0.030 0.000 0.644 104 A CB 0.936 19.943 19.000 0.013 0.000 1.349 104 A HN -0.093 nan 8.150 nan 0.000 0.510 105 V N 1.448 121.385 119.914 0.037 0.000 2.425 105 V HA 0.433 4.593 4.120 0.068 0.000 0.276 105 V C 1.489 177.618 176.094 0.058 0.000 1.017 105 V CA 1.996 64.324 62.300 0.047 0.000 1.062 105 V CB -0.136 31.708 31.823 0.034 0.000 0.997 105 V HN 2.307 nan 8.190 nan 0.000 0.476 106 G N 4.701 113.550 108.800 0.082 0.000 2.159 106 G HA2 -0.216 3.785 3.960 0.068 0.000 0.256 106 G HA3 -0.216 3.785 3.960 0.068 0.000 0.256 106 G C -0.086 174.885 174.900 0.117 0.000 0.977 106 G CA 0.187 45.346 45.100 0.098 0.000 0.652 106 G HN 0.558 nan 8.290 nan 0.000 0.531 107 L N 0.173 121.463 121.223 0.112 0.000 2.346 107 L HA 0.858 5.239 4.340 0.068 0.000 0.274 107 L C 0.516 177.478 176.870 0.153 0.000 1.007 107 L CA -1.192 53.718 54.840 0.117 0.000 0.818 107 L CB 2.077 44.167 42.059 0.052 0.000 1.284 107 L HN 0.376 nan 8.230 nan 0.000 0.424 108 V N -0.924 119.101 119.914 0.185 0.000 3.182 108 V HA 0.769 4.929 4.120 0.068 0.000 0.308 108 V C -0.732 175.430 176.094 0.113 0.000 1.240 108 V CA -0.507 61.895 62.300 0.169 0.000 1.063 108 V CB 2.229 34.207 31.823 0.258 0.000 1.076 108 V HN 0.684 nan 8.190 nan 0.000 0.446 109 S N 0.737 116.450 115.700 0.021 0.000 2.575 109 S HA 0.775 5.286 4.470 0.068 0.000 0.278 109 S C -0.984 173.518 174.600 -0.163 0.000 1.139 109 S CA -0.462 57.755 58.200 0.028 0.000 0.954 109 S CB 1.299 64.537 63.200 0.064 0.000 1.054 109 S HN 0.731 nan 8.310 nan 0.000 0.483 110 I N 3.119 123.546 120.570 -0.238 0.000 2.355 110 I HA 0.496 4.707 4.170 0.068 0.000 0.288 110 I C 0.102 176.078 176.117 -0.235 0.000 0.999 110 I CA -0.541 60.475 61.300 -0.475 0.000 1.163 110 I CB 1.429 38.960 38.000 -0.781 0.000 1.316 110 I HN 0.328 nan 8.210 nan 0.000 0.454 111 R N 4.509 124.866 120.500 -0.238 0.000 2.393 111 R HA 0.565 4.946 4.340 0.068 0.000 0.310 111 R C -0.019 176.136 176.300 -0.243 0.000 0.968 111 R CA -0.572 55.317 56.100 -0.352 0.000 0.867 111 R CB 1.663 31.635 30.300 -0.546 0.000 1.124 111 R HN 0.804 nan 8.270 nan 0.000 0.450 112 G N 2.319 110.994 108.800 -0.207 0.000 2.354 112 G HA2 0.130 4.131 3.960 0.068 0.000 0.266 112 G HA3 0.130 4.131 3.960 0.068 0.000 0.266 112 G C 0.887 175.721 174.900 -0.109 0.000 1.242 112 G CA -0.624 44.419 45.100 -0.095 0.000 0.923 112 G HN 0.518 nan 8.290 nan 0.000 0.476 113 V N 2.409 122.275 119.914 -0.081 0.000 2.343 113 V HA -0.168 3.993 4.120 0.068 0.000 0.247 113 V C 2.512 178.550 176.094 -0.093 0.000 1.051 113 V CA 2.299 64.537 62.300 -0.104 0.000 1.036 113 V CB -0.159 31.599 31.823 -0.109 0.000 0.654 113 V HN 0.802 nan 8.190 nan 0.000 0.451 114 D N 0.099 120.455 120.400 -0.073 0.000 2.120 114 D HA -0.112 4.569 4.640 0.068 0.000 0.202 114 D C 2.341 178.640 176.300 -0.002 0.000 0.972 114 D CA 1.736 55.686 54.000 -0.084 0.000 0.837 114 D CB 0.024 40.692 40.800 -0.220 0.000 0.989 114 D HN 0.534 nan 8.370 nan 0.000 0.469 115 S N -0.889 114.858 115.700 0.078 0.000 2.453 115 S HA 0.128 4.639 4.470 0.068 0.000 0.231 115 S C 1.939 176.546 174.600 0.011 0.000 1.005 115 S CA 1.300 59.562 58.200 0.105 0.000 0.949 115 S CB -0.138 63.149 63.200 0.146 0.000 0.774 115 S HN 0.472 nan 8.310 nan 0.000 0.510 116 G N 0.968 109.733 108.800 -0.059 0.000 2.212 116 G HA2 -0.262 3.739 3.960 0.068 0.000 0.266 116 G HA3 -0.262 3.739 3.960 0.068 0.000 0.266 116 G C 0.051 174.818 174.900 -0.221 0.000 0.978 116 G CA 0.566 45.591 45.100 -0.125 0.000 0.632 116 G HN 0.586 nan 8.290 nan 0.000 0.537 117 L N -0.337 120.796 121.223 -0.149 0.000 2.418 117 L HA 0.591 4.972 4.340 0.068 0.000 0.265 117 L C 0.410 177.127 176.870 -0.256 0.000 1.143 117 L CA -1.136 53.636 54.840 -0.114 0.000 0.809 117 L CB 0.453 42.524 42.059 0.019 0.000 1.124 117 L HN 0.057 nan 8.230 nan 0.000 0.456 118 Y N 1.356 121.653 120.300 -0.005 0.000 2.328 118 Y HA 0.317 4.907 4.550 0.067 0.000 0.337 118 Y C 0.127 175.978 175.900 -0.081 0.000 1.008 118 Y CA -0.807 57.268 58.100 -0.043 0.000 1.129 118 Y CB 1.405 39.849 38.460 -0.027 0.000 1.185 118 Y HN 0.313 nan 8.280 nan 0.000 0.476 119 L N 3.602 124.821 121.223 -0.007 0.000 2.499 119 L HA 0.505 4.885 4.340 0.068 0.000 0.273 119 L C 0.308 177.196 176.870 0.029 0.000 1.195 119 L CA 0.583 55.359 54.840 -0.106 0.000 0.882 119 L CB -0.241 41.650 42.059 -0.280 0.000 1.133 119 L HN 0.744 nan 8.230 nan 0.000 0.483 120 G N 5.333 113.994 108.800 -0.232 0.000 2.706 120 G HA2 0.533 4.533 3.960 0.068 0.000 0.297 120 G HA3 0.533 4.533 3.960 0.068 0.000 0.297 120 G C -1.646 173.040 174.900 -0.357 0.000 1.403 120 G CA -0.738 44.208 45.100 -0.257 0.000 0.954 120 G HN 0.716 nan 8.290 nan 0.000 0.500 121 M N 2.085 121.731 119.600 0.076 0.000 2.383 121 M HA 0.403 4.923 4.480 0.068 0.000 0.325 121 M C -0.424 176.103 176.300 0.378 0.000 1.092 121 M CA -0.890 54.555 55.300 0.241 0.000 0.961 121 M CB 1.764 34.600 32.600 0.394 0.000 1.672 121 M HN 0.768 nan 8.290 nan 0.000 0.438 122 N N 1.953 120.901 118.700 0.413 0.000 2.593 122 N HA 0.186 4.967 4.740 0.068 0.000 0.304 122 N C 0.335 175.797 175.510 -0.081 0.000 1.296 122 N CA -0.273 52.971 53.050 0.325 0.000 0.950 122 N CB -0.004 38.630 38.487 0.244 0.000 1.127 122 N HN 0.645 nan 8.380 nan 0.000 0.587 123 D N -0.545 119.681 120.400 -0.291 0.000 2.157 123 D HA -0.206 4.474 4.640 0.068 0.000 0.191 123 D C 0.292 176.399 176.300 -0.321 0.000 1.004 123 D CA 1.607 55.255 54.000 -0.587 0.000 0.854 123 D CB 0.007 40.664 40.800 -0.239 0.000 0.936 123 D HN 0.628 nan 8.370 nan 0.000 0.446 124 K N -0.882 119.441 120.400 -0.128 0.000 2.500 124 K HA 0.318 4.678 4.320 0.068 0.000 0.206 124 K C 1.073 177.616 176.600 -0.095 0.000 1.034 124 K CA 0.444 56.686 56.287 -0.075 0.000 1.179 124 K CB 0.642 33.106 32.500 -0.060 0.000 0.884 124 K HN 0.195 nan 8.250 nan 0.000 0.493 125 G N 2.314 111.087 108.800 -0.046 0.000 2.162 125 G HA2 -0.307 3.694 3.960 0.068 0.000 0.260 125 G HA3 -0.307 3.694 3.960 0.068 0.000 0.260 125 G C -0.402 174.508 174.900 0.017 0.000 0.976 125 G CA 0.177 45.233 45.100 -0.074 0.000 0.655 125 G HN 0.562 nan 8.290 nan 0.000 0.533 126 E N 0.724 120.962 120.200 0.063 0.000 2.200 126 E HA 0.658 5.049 4.350 0.068 0.000 0.283 126 E C 0.593 177.312 176.600 0.198 0.000 1.015 126 E CA -0.994 55.463 56.400 0.096 0.000 0.819 126 E CB 1.585 31.328 29.700 0.071 0.000 1.081 126 E HN 0.344 nan 8.360 nan 0.000 0.397 127 L N 3.247 124.553 121.223 0.139 0.000 2.472 127 L HA 0.361 4.742 4.340 0.068 0.000 0.260 127 L C -0.248 176.743 176.870 0.202 0.000 1.209 127 L CA -0.327 54.574 54.840 0.101 0.000 0.817 127 L CB -0.065 42.003 42.059 0.014 0.000 1.106 127 L HN 0.736 nan 8.230 nan 0.000 0.479 128 Y N -1.300 119.029 120.300 0.049 0.000 2.810 128 Y HA 0.540 5.130 4.550 0.068 0.000 0.355 128 Y C -0.607 175.320 175.900 0.045 0.000 1.211 128 Y CA -1.542 56.579 58.100 0.035 0.000 1.112 128 Y CB 0.804 39.288 38.460 0.039 0.000 1.383 128 Y HN 0.457 nan 8.280 nan 0.000 0.458 129 G N 1.396 110.365 108.800 0.280 0.000 2.428 129 G HA2 0.446 4.447 3.960 0.068 0.000 0.320 129 G HA3 0.446 4.447 3.960 0.068 0.000 0.320 129 G C -0.995 174.102 174.900 0.327 0.000 1.098 129 G CA -0.453 44.749 45.100 0.169 0.000 0.984 129 G HN 0.672 nan 8.290 nan 0.000 0.444 130 S N 1.391 117.268 115.700 0.295 0.000 2.499 130 S HA 0.098 4.609 4.470 0.068 0.000 0.275 130 S C 1.260 176.038 174.600 0.297 0.000 1.257 130 S CA -0.405 58.028 58.200 0.390 0.000 1.050 130 S CB 1.245 64.656 63.200 0.351 0.000 0.937 130 S HN 0.723 nan 8.310 nan 0.000 0.490 131 E N 2.576 122.915 120.200 0.231 0.000 2.274 131 E HA -0.018 4.372 4.350 0.068 0.000 0.194 131 E C -0.154 176.587 176.600 0.234 0.000 0.996 131 E CA 0.785 57.302 56.400 0.193 0.000 0.840 131 E CB 0.160 29.933 29.700 0.122 0.000 0.772 131 E HN 0.418 nan 8.360 nan 0.000 0.491 132 K N 0.392 120.902 120.400 0.184 0.000 2.435 132 K HA 0.258 4.618 4.320 0.068 0.000 0.251 132 K C -0.690 175.871 176.600 -0.066 0.000 0.954 132 K CA -1.035 55.295 56.287 0.071 0.000 0.820 132 K CB 1.638 34.156 32.500 0.029 0.000 1.292 132 K HN -0.048 nan 8.250 nan 0.000 0.436 133 L N 1.681 122.704 121.223 -0.333 0.000 2.461 133 L HA 0.250 4.631 4.340 0.068 0.000 0.272 133 L C -0.005 176.757 176.870 -0.180 0.000 1.197 133 L CA 1.049 55.638 54.840 -0.418 0.000 0.836 133 L CB 0.558 42.294 42.059 -0.539 0.000 1.105 133 L HN 0.943 nan 8.230 nan 0.000 0.477 134 T N -0.962 113.508 114.554 -0.140 0.000 2.792 134 T HA 0.295 4.686 4.350 0.068 0.000 0.303 134 T C 0.683 175.306 174.700 -0.128 0.000 1.310 134 T CA -0.140 61.908 62.100 -0.086 0.000 1.007 134 T CB 0.931 69.797 68.868 -0.005 0.000 1.335 134 T HN 0.568 nan 8.240 nan 0.000 0.504 135 S N -0.403 115.221 115.700 -0.127 0.000 2.474 135 S HA -0.076 4.435 4.470 0.068 0.000 0.235 135 S C 1.119 175.558 174.600 -0.269 0.000 0.997 135 S CA 0.778 58.863 58.200 -0.192 0.000 0.949 135 S CB -0.721 62.368 63.200 -0.184 0.000 0.766 135 S HN 0.768 nan 8.310 nan 0.000 0.517 136 E N -0.104 119.985 120.200 -0.185 0.000 2.502 136 E HA 0.069 4.460 4.350 0.068 0.000 0.194 136 E C 0.783 177.176 176.600 -0.346 0.000 1.062 136 E CA 0.327 56.611 56.400 -0.194 0.000 0.867 136 E CB -0.170 29.591 29.700 0.101 0.000 0.888 136 E HN 0.599 nan 8.360 nan 0.000 0.510 137 C N 0.704 119.820 119.300 -0.307 0.000 2.791 137 C HA 0.232 4.733 4.460 0.068 0.000 0.270 137 C C 0.664 175.434 174.990 -0.365 0.000 1.257 137 C CA -0.565 58.303 59.018 -0.250 0.000 1.699 137 C CB -0.660 27.030 27.740 -0.084 0.000 1.904 137 C HN 0.169 nan 8.230 nan 0.000 0.603 138 I N 1.078 121.331 120.570 -0.528 0.000 2.331 138 I HA 0.385 4.596 4.170 0.068 0.000 0.292 138 I C -0.281 175.462 176.117 -0.623 0.000 0.998 138 I CA 0.010 61.085 61.300 -0.375 0.000 1.267 138 I CB 0.057 37.912 38.000 -0.241 0.000 1.386 138 I HN 0.013 nan 8.210 nan 0.000 0.476 139 F N 4.589 124.516 119.950 -0.039 0.000 2.538 139 F HA 0.615 5.183 4.527 0.067 0.000 0.325 139 F C 0.499 176.339 175.800 0.068 0.000 1.066 139 F CA -0.956 57.050 58.000 0.010 0.000 0.946 139 F CB 1.314 40.343 39.000 0.048 0.000 1.199 139 F HN 0.173 nan 8.300 nan 0.000 0.473 140 R N 1.285 121.921 120.500 0.228 0.000 2.221 140 R HA 0.231 4.612 4.340 0.068 0.000 0.327 140 R C -0.626 175.788 176.300 0.190 0.000 1.033 140 R CA -0.526 55.665 56.100 0.153 0.000 0.887 140 R CB 1.152 31.486 30.300 0.056 0.000 1.057 140 R HN 0.627 nan 8.270 nan 0.000 0.455 141 E N 3.934 124.243 120.200 0.182 0.000 2.081 141 E HA 0.063 4.454 4.350 0.068 0.000 0.281 141 E C -0.848 175.762 176.600 0.017 0.000 0.986 141 E CA -0.424 56.004 56.400 0.045 0.000 0.796 141 E CB 0.752 30.615 29.700 0.271 0.000 1.085 141 E HN 0.403 nan 8.360 nan 0.000 0.398 142 Q N 3.777 123.544 119.800 -0.054 0.000 2.365 142 Q HA 0.250 4.631 4.340 0.068 0.000 0.269 142 Q C -0.593 175.441 176.000 0.056 0.000 1.061 142 Q CA -0.955 54.879 55.803 0.051 0.000 0.816 142 Q CB 1.888 30.676 28.738 0.084 0.000 1.325 142 Q HN 0.552 nan 8.270 nan 0.000 0.446 143 F N 1.665 121.610 119.950 -0.008 0.000 2.496 143 F HA -0.001 4.573 4.527 0.079 0.000 0.344 143 F C 0.968 176.738 175.800 -0.050 0.000 1.155 143 F CA 0.702 58.698 58.000 -0.007 0.000 1.302 143 F CB 0.842 39.846 39.000 0.007 0.000 1.159 143 F HN 0.665 nan 8.300 nan 0.000 0.595 144 E N 1.699 121.312 120.200 -0.978 0.000 2.717 144 E HA 0.164 4.554 4.350 0.068 0.000 0.204 144 E C -1.092 174.945 176.600 -0.938 0.000 0.911 144 E CA 0.468 56.409 56.400 -0.766 0.000 1.370 144 E CB 0.327 29.621 29.700 -0.677 0.000 1.315 144 E HN 0.649 nan 8.360 nan 0.000 0.643 145 E N -0.219 119.263 120.200 -1.197 0.000 3.939 145 E HA 0.078 4.469 4.350 0.068 0.000 0.383 145 E C -1.339 175.050 176.600 -0.352 0.000 1.054 145 E CA 0.366 56.344 56.400 -0.703 0.000 0.820 145 E CB -0.714 28.790 29.700 -0.326 0.000 1.254 145 E HN 0.312 nan 8.360 nan 0.000 0.517 146 N N 3.818 122.373 118.700 -0.241 0.000 2.815 146 N HA -0.219 4.562 4.740 0.068 0.000 0.248 146 N C -0.660 174.859 175.510 0.014 0.000 1.110 146 N CA 1.091 54.061 53.050 -0.133 0.000 0.699 146 N CB -1.278 37.282 38.487 0.121 0.000 1.040 146 N HN 0.859 nan 8.380 nan 0.000 0.555 147 W N -4.704 116.845 121.300 0.416 0.000 1.828 147 W HA -0.313 4.391 4.660 0.072 0.000 0.253 147 W C -0.320 176.247 176.519 0.080 0.000 1.019 147 W CA -0.376 57.147 57.345 0.296 0.000 0.447 147 W CB -1.843 27.681 29.460 0.107 0.000 2.033 147 W HN 0.244 nan 8.180 nan 0.000 1.268 148 Y N 2.492 122.860 120.300 0.113 0.000 2.393 148 Y HA 0.241 4.842 4.550 0.085 0.000 0.338 148 Y C 1.049 176.896 175.900 -0.088 0.000 1.029 148 Y CA 0.080 58.211 58.100 0.051 0.000 1.239 148 Y CB 0.284 38.727 38.460 -0.027 0.000 1.170 148 Y HN -0.142 nan 8.280 nan 0.000 0.515 149 N N 0.939 119.741 118.700 0.171 0.000 2.478 149 N HA 0.336 5.117 4.740 0.068 0.000 0.275 149 N C -0.557 174.908 175.510 -0.075 0.000 1.221 149 N CA -0.491 52.535 53.050 -0.040 0.000 0.979 149 N CB 1.487 39.868 38.487 -0.177 0.000 1.202 149 N HN 0.470 nan 8.380 nan 0.000 0.564 150 T N -0.290 114.120 114.554 -0.242 0.000 2.893 150 T HA 0.578 4.968 4.350 0.068 0.000 0.293 150 T C -1.762 172.839 174.700 -0.164 0.000 1.027 150 T CA -0.495 61.620 62.100 0.025 0.000 0.988 150 T CB 0.138 69.075 68.868 0.115 0.000 1.043 150 T HN 0.295 nan 8.240 nan 0.000 0.461 151 Y N 2.908 123.428 120.300 0.367 0.000 2.363 151 Y HA 0.495 5.085 4.550 0.067 0.000 0.325 151 Y C 0.713 176.714 175.900 0.169 0.000 0.984 151 Y CA -0.848 57.371 58.100 0.198 0.000 1.248 151 Y CB 1.620 40.057 38.460 -0.038 0.000 1.116 151 Y HN 0.761 nan 8.280 nan 0.000 0.470 152 S N 0.636 116.408 115.700 0.121 0.000 2.690 152 S HA 0.566 5.076 4.470 0.068 0.000 0.291 152 S C -0.014 174.629 174.600 0.072 0.000 1.138 152 S CA -0.994 57.077 58.200 -0.216 0.000 1.013 152 S CB 1.783 64.511 63.200 -0.787 0.000 1.053 152 S HN 0.491 nan 8.310 nan 0.000 0.539 153 S N 0.188 115.888 115.700 -0.000 0.000 2.562 153 S HA 0.130 4.641 4.470 0.068 0.000 0.281 153 S C 0.962 175.418 174.600 -0.240 0.000 1.333 153 S CA -0.438 57.686 58.200 -0.126 0.000 1.052 153 S CB -0.145 63.045 63.200 -0.017 0.000 0.884 153 S HN 0.810 nan 8.310 nan 0.000 0.506 154 N N 2.933 121.424 118.700 -0.348 0.000 2.467 154 N HA 0.122 4.903 4.740 0.068 0.000 0.184 154 N C 1.065 176.384 175.510 -0.318 0.000 1.106 154 N CA 1.028 53.912 53.050 -0.277 0.000 0.892 154 N CB -0.125 38.208 38.487 -0.258 0.000 0.969 154 N HN 0.774 nan 8.380 nan 0.000 0.454 155 I N -4.831 115.457 120.570 -0.471 0.000 4.526 155 I HA 0.337 4.548 4.170 0.068 0.000 0.330 155 I C -0.994 174.790 176.117 -0.555 0.000 1.323 155 I CA -0.479 60.495 61.300 -0.544 0.000 1.218 155 I CB 0.181 37.747 38.000 -0.723 0.000 1.233 155 I HN -0.256 nan 8.210 nan 0.000 0.430 156 Y N 4.117 124.221 120.300 -0.327 0.000 2.335 156 Y HA 0.700 5.290 4.550 0.066 0.000 0.338 156 Y C 0.098 175.496 175.900 -0.837 0.000 0.977 156 Y CA -1.469 56.283 58.100 -0.580 0.000 1.114 156 Y CB 1.291 39.397 38.460 -0.591 0.000 1.182 156 Y HN 0.188 nan 8.280 nan 0.000 0.463 157 K N 0.213 120.212 120.400 -0.669 0.000 2.507 157 K HA 0.500 4.860 4.320 0.068 0.000 0.284 157 K C -1.460 174.916 176.600 -0.373 0.000 1.038 157 K CA -1.079 54.902 56.287 -0.509 0.000 0.903 157 K CB 1.491 33.897 32.500 -0.157 0.000 1.531 157 K HN 0.464 nan 8.250 nan 0.000 0.430 158 H N 0.510 119.620 119.070 0.067 0.000 2.846 158 H HA 0.092 4.688 4.556 0.067 0.000 0.278 158 H C 1.169 176.538 175.328 0.067 0.000 1.117 158 H CA 0.490 56.620 56.048 0.138 0.000 1.406 158 H CB 1.281 31.158 29.762 0.192 0.000 1.445 158 H HN 0.999 nan 8.280 nan 0.000 0.469 159 G N 4.022 112.902 108.800 0.133 0.000 2.597 159 G HA2 -0.362 3.638 3.960 0.068 0.000 0.222 159 G HA3 -0.362 3.638 3.960 0.068 0.000 0.222 159 G C 1.342 176.295 174.900 0.089 0.000 1.135 159 G CA 1.290 46.440 45.100 0.083 0.000 0.759 159 G HN 0.662 nan 8.290 nan 0.000 0.595 160 D N 0.418 120.883 120.400 0.109 0.000 2.087 160 D HA -0.152 4.529 4.640 0.068 0.000 0.201 160 D C 2.574 178.923 176.300 0.082 0.000 0.980 160 D CA 2.208 56.256 54.000 0.080 0.000 0.849 160 D CB -1.299 39.541 40.800 0.068 0.000 1.001 160 D HN 0.427 nan 8.370 nan 0.000 0.452 161 T N -2.813 111.800 114.554 0.099 0.000 2.821 161 T HA 0.167 4.557 4.350 0.068 0.000 0.267 161 T C 1.961 176.731 174.700 0.116 0.000 1.046 161 T CA 2.204 64.359 62.100 0.091 0.000 1.139 161 T CB -0.461 68.449 68.868 0.071 0.000 0.871 161 T HN 0.562 nan 8.240 nan 0.000 0.454 162 G N 0.855 109.747 108.800 0.153 0.000 2.175 162 G HA2 -0.062 3.939 3.960 0.068 0.000 0.244 162 G HA3 -0.062 3.939 3.960 0.068 0.000 0.244 162 G C 0.405 175.409 174.900 0.174 0.000 0.982 162 G CA 0.537 45.714 45.100 0.129 0.000 0.641 162 G HN 1.035 nan 8.290 nan 0.000 0.527 163 R N 1.156 121.810 120.500 0.257 0.000 2.522 163 R HA 0.586 4.967 4.340 0.068 0.000 0.284 163 R C 0.937 177.478 176.300 0.402 0.000 1.032 163 R CA 0.426 56.734 56.100 0.347 0.000 1.049 163 R CB -0.108 30.415 30.300 0.371 0.000 0.956 163 R HN 0.557 nan 8.270 nan 0.000 0.422 164 R N 1.312 122.019 120.500 0.344 0.000 2.637 164 R HA 0.206 4.587 4.340 0.068 0.000 0.269 164 R C -0.426 176.049 176.300 0.291 0.000 1.089 164 R CA -0.288 55.889 56.100 0.129 0.000 1.177 164 R CB 0.462 30.654 30.300 -0.180 0.000 1.091 164 R HN 0.741 nan 8.270 nan 0.000 0.540 165 Y N 0.543 120.764 120.300 -0.131 0.000 2.313 165 Y HA 0.259 4.850 4.550 0.068 0.000 0.332 165 Y C -0.060 175.748 175.900 -0.154 0.000 1.071 165 Y CA -0.593 57.498 58.100 -0.016 0.000 1.169 165 Y CB 0.959 39.421 38.460 0.003 0.000 1.192 165 Y HN 0.250 nan 8.280 nan 0.000 0.487 166 F N 1.435 121.553 119.950 0.281 0.000 2.495 166 F HA 0.357 4.941 4.527 0.096 0.000 0.327 166 F C -0.212 175.723 175.800 0.225 0.000 1.103 166 F CA -1.126 57.028 58.000 0.256 0.000 0.949 166 F CB 1.250 40.389 39.000 0.230 0.000 1.142 166 F HN 0.061 nan 8.300 nan 0.000 0.457 167 V N 3.335 123.474 119.914 0.376 0.000 2.485 167 V HA 0.503 4.663 4.120 0.068 0.000 0.287 167 V C 0.243 176.584 176.094 0.413 0.000 1.022 167 V CA 0.164 62.581 62.300 0.193 0.000 1.067 167 V CB -0.025 31.712 31.823 -0.143 0.000 0.967 167 V HN 0.884 nan 8.190 nan 0.000 0.479 168 A N 6.019 129.050 122.820 0.351 0.000 2.612 168 A HA 0.887 5.247 4.320 0.068 0.000 0.293 168 A C -1.428 176.312 177.584 0.260 0.000 1.075 168 A CA -0.656 51.639 52.037 0.431 0.000 0.680 168 A CB 1.525 20.704 19.000 0.298 0.000 1.279 168 A HN 0.649 nan 8.150 nan 0.000 0.411 169 L N 2.010 123.359 121.223 0.212 0.000 2.410 169 L HA 0.410 4.790 4.340 0.068 0.000 0.270 169 L C -0.136 176.778 176.870 0.072 0.000 0.983 169 L CA -1.090 53.784 54.840 0.058 0.000 0.822 169 L CB 2.003 44.076 42.059 0.023 0.000 1.285 169 L HN 0.763 nan 8.230 nan 0.000 0.409 170 N N 1.481 120.149 118.700 -0.052 0.000 2.255 170 N HA 0.083 4.864 4.740 0.068 0.000 0.253 170 N C 0.549 176.136 175.510 0.127 0.000 1.313 170 N CA -0.120 52.954 53.050 0.039 0.000 0.912 170 N CB 0.851 39.272 38.487 -0.111 0.000 1.145 170 N HN 0.533 nan 8.380 nan 0.000 0.511 171 K N 0.038 120.576 120.400 0.231 0.000 2.432 171 K HA -0.088 4.273 4.320 0.068 0.000 0.196 171 K C 0.427 177.161 176.600 0.223 0.000 1.038 171 K CA 0.877 57.292 56.287 0.213 0.000 0.986 171 K CB -0.029 32.573 32.500 0.170 0.000 0.782 171 K HN 0.551 nan 8.250 nan 0.000 0.485 172 D N -1.173 119.242 120.400 0.025 0.000 2.339 172 D HA 0.053 4.734 4.640 0.068 0.000 0.217 172 D C 1.106 177.182 176.300 -0.372 0.000 1.050 172 D CA 0.555 54.556 54.000 0.002 0.000 0.856 172 D CB 0.525 41.322 40.800 -0.005 0.000 0.922 172 D HN 0.151 nan 8.370 nan 0.000 0.518 173 G N -0.024 108.168 108.800 -1.013 0.000 2.234 173 G HA2 -0.291 3.710 3.960 0.068 0.000 0.235 173 G HA3 -0.291 3.710 3.960 0.068 0.000 0.235 173 G C 0.629 175.154 174.900 -0.625 0.000 0.997 173 G CA 0.392 44.523 45.100 -1.615 0.000 0.623 173 G HN 0.812 nan 8.290 nan 0.000 0.514 174 T N 0.661 115.009 114.554 -0.343 0.000 2.813 174 T HA 0.572 4.963 4.350 0.068 0.000 0.297 174 T C -2.091 172.519 174.700 -0.150 0.000 1.036 174 T CA -0.783 61.203 62.100 -0.190 0.000 1.044 174 T CB 1.897 70.688 68.868 -0.128 0.000 0.993 174 T HN 0.279 nan 8.240 nan 0.000 0.535 175 P HA 0.234 nan 4.420 nan 0.000 0.271 175 P C -0.431 176.827 177.300 -0.070 0.000 1.220 175 P CA -0.405 62.664 63.100 -0.051 0.000 0.768 175 P CB 0.655 32.341 31.700 -0.023 0.000 0.848 176 R N 2.398 122.856 120.500 -0.071 0.000 2.532 176 R HA 0.178 4.559 4.340 0.068 0.000 0.272 176 R C 0.277 176.527 176.300 -0.083 0.000 1.032 176 R CA -0.599 55.422 56.100 -0.131 0.000 1.089 176 R CB 0.411 30.579 30.300 -0.221 0.000 1.098 176 R HN 0.411 nan 8.270 nan 0.000 0.526 177 D N 2.266 122.598 120.400 -0.113 0.000 2.382 177 D HA -0.001 4.679 4.640 0.068 0.000 0.259 177 D C 0.923 177.166 176.300 -0.095 0.000 1.224 177 D CA 0.449 54.389 54.000 -0.100 0.000 0.894 177 D CB 1.256 41.984 40.800 -0.120 0.000 1.127 177 D HN 0.734 nan 8.370 nan 0.000 0.487 178 G N 3.725 112.483 108.800 -0.070 0.000 2.505 178 G HA2 -0.328 3.672 3.960 0.068 0.000 0.220 178 G HA3 -0.328 3.672 3.960 0.068 0.000 0.220 178 G C 1.407 176.201 174.900 -0.177 0.000 1.145 178 G CA 1.160 46.244 45.100 -0.027 0.000 0.761 178 G HN 0.641 nan 8.290 nan 0.000 0.571 179 A N 0.314 122.804 122.820 -0.549 0.000 2.015 179 A HA 0.076 4.436 4.320 0.068 0.000 0.219 179 A C 2.371 179.928 177.584 -0.044 0.000 1.163 179 A CA 1.293 52.929 52.037 -0.668 0.000 0.646 179 A CB -0.206 18.285 19.000 -0.848 0.000 0.806 179 A HN 0.386 nan 8.150 nan 0.000 0.448 180 R N -0.031 120.428 120.500 -0.067 0.000 2.317 180 R HA 0.181 4.562 4.340 0.068 0.000 0.208 180 R C -0.260 176.029 176.300 -0.019 0.000 0.914 180 R CA 0.092 56.175 56.100 -0.028 0.000 1.060 180 R CB 0.206 30.454 30.300 -0.087 0.000 1.015 180 R HN 0.313 nan 8.270 nan 0.000 0.498 181 S N 0.896 116.619 115.700 0.038 0.000 2.508 181 S HA 0.367 4.878 4.470 0.068 0.000 0.284 181 S C -0.273 174.381 174.600 0.091 0.000 1.192 181 S CA -0.624 57.615 58.200 0.065 0.000 1.070 181 S CB 1.753 65.034 63.200 0.135 0.000 1.004 181 S HN 0.063 nan 8.310 nan 0.000 0.493 182 K N 0.907 121.237 120.400 -0.118 0.000 2.340 182 K HA 0.445 4.806 4.320 0.068 0.000 0.244 182 K C 0.990 177.184 176.600 -0.676 0.000 0.973 182 K CA -1.023 55.048 56.287 -0.359 0.000 0.828 182 K CB 1.553 33.820 32.500 -0.388 0.000 1.226 182 K HN 0.381 nan 8.250 nan 0.000 0.437 183 R N 1.264 121.264 120.500 -0.833 0.000 2.083 183 R HA -0.160 4.220 4.340 0.068 0.000 0.237 183 R C 2.022 178.202 176.300 -0.199 0.000 1.137 183 R CA 1.963 57.668 56.100 -0.660 0.000 0.951 183 R CB -0.235 29.843 30.300 -0.370 0.000 0.851 183 R HN 0.779 nan 8.270 nan 0.000 0.434 184 H N -0.430 118.590 119.070 -0.083 0.000 2.559 184 H HA 0.051 4.561 4.556 -0.078 0.000 0.273 184 H C -0.238 175.059 175.328 -0.053 0.000 1.000 184 H CA 0.120 56.162 56.048 -0.010 0.000 1.195 184 H CB -0.018 29.721 29.762 -0.038 0.000 1.368 184 H HN 0.288 nan 8.280 nan 0.000 0.592 185 Q N 1.391 120.947 119.800 -0.406 0.000 2.259 185 Q HA 0.177 4.557 4.340 0.068 0.000 0.246 185 Q C 0.583 176.238 176.000 -0.574 0.000 0.920 185 Q CA -0.500 55.080 55.803 -0.371 0.000 0.895 185 Q CB 1.694 30.322 28.738 -0.183 0.000 1.220 185 Q HN 0.274 nan 8.270 nan 0.000 0.439 186 K N 1.100 121.023 120.400 -0.795 0.000 2.504 186 K HA -0.026 4.334 4.320 0.068 0.000 0.195 186 K C 1.181 177.389 176.600 -0.653 0.000 1.036 186 K CA 0.719 56.413 56.287 -0.988 0.000 0.984 186 K CB 0.110 32.135 32.500 -0.792 0.000 0.788 186 K HN 0.506 nan 8.250 nan 0.000 0.488 187 F N 0.650 120.411 119.950 -0.314 0.000 2.293 187 F HA -0.165 4.405 4.527 0.073 0.000 0.300 187 F C 2.576 178.286 175.800 -0.150 0.000 1.086 187 F CA 1.139 59.015 58.000 -0.207 0.000 1.375 187 F CB -0.317 38.612 39.000 -0.118 0.000 1.045 187 F HN 0.086 nan 8.300 nan 0.000 0.516 188 T N -3.851 110.781 114.554 0.131 0.000 3.086 188 T HA 0.056 4.447 4.350 0.068 0.000 0.250 188 T C 0.230 175.182 174.700 0.421 0.000 1.074 188 T CA -0.084 62.225 62.100 0.348 0.000 0.988 188 T CB -0.596 68.430 68.868 0.264 0.000 0.988 188 T HN -0.012 nan 8.240 nan 0.000 0.530 189 H N 0.996 119.981 119.070 -0.142 0.000 2.690 189 H HA 0.519 5.124 4.556 0.081 0.000 0.314 189 H C -1.111 174.186 175.328 -0.052 0.000 1.069 189 H CA -1.401 54.617 56.048 -0.051 0.000 1.436 189 H CB -0.181 29.410 29.762 -0.285 0.000 1.462 189 H HN 0.263 nan 8.280 nan 0.000 0.511 190 F N 2.831 123.086 119.950 0.508 0.000 2.539 190 F HA 0.175 4.746 4.527 0.074 0.000 0.328 190 F C -0.456 175.543 175.800 0.333 0.000 1.148 190 F CA -0.929 57.348 58.000 0.463 0.000 0.940 190 F CB 1.268 40.549 39.000 0.470 0.000 1.194 190 F HN 0.315 nan 8.300 nan 0.000 0.438 191 L N 6.955 128.300 121.223 0.205 0.000 2.283 191 L HA 0.589 4.970 4.340 0.068 0.000 0.287 191 L C -2.661 174.235 176.870 0.043 0.000 1.073 191 L CA -1.942 52.778 54.840 -0.201 0.000 0.822 191 L CB 0.468 42.062 42.059 -0.775 0.000 1.186 191 L HN 0.204 nan 8.230 nan 0.000 0.436 192 P HA 0.262 nan 4.420 nan 0.000 0.271 192 P C -1.162 176.104 177.300 -0.057 0.000 1.220 192 P CA 0.050 63.123 63.100 -0.045 0.000 0.768 192 P CB 0.625 32.221 31.700 -0.173 0.000 0.848 193 R N 4.379 124.867 120.500 -0.020 0.000 2.803 193 R HA 0.540 4.921 4.340 0.068 0.000 0.276 193 R C -2.407 173.879 176.300 -0.023 0.000 0.978 193 R CA -2.239 53.851 56.100 -0.016 0.000 0.939 193 R CB 1.493 31.817 30.300 0.041 0.000 1.179 193 R HN 0.361 nan 8.270 nan 0.000 0.472 194 P HA 0.106 nan 4.420 nan 0.000 0.274 194 P C -0.685 176.636 177.300 0.035 0.000 1.237 194 P CA -0.285 62.812 63.100 -0.004 0.000 0.793 194 P CB 1.000 32.691 31.700 -0.015 0.000 0.977 195 V N 2.732 122.695 119.914 0.081 0.000 2.357 195 V HA 0.164 4.325 4.120 0.068 0.000 0.284 195 V C 0.065 176.242 176.094 0.139 0.000 1.018 195 V CA -0.413 61.995 62.300 0.181 0.000 0.841 195 V CB 1.150 33.096 31.823 0.205 0.000 0.991 195 V HN 0.474 nan 8.190 nan 0.000 0.437 196 D N 8.479 129.015 120.400 0.226 0.000 2.393 196 D HA 0.181 4.862 4.640 0.068 0.000 0.232 196 D C -1.243 174.918 176.300 -0.232 0.000 1.192 196 D CA -1.363 52.598 54.000 -0.065 0.000 0.882 196 D CB 1.943 42.656 40.800 -0.145 0.000 1.038 196 D HN 0.319 nan 8.370 nan 0.000 0.499 197 P HA -0.215 nan 4.420 nan 0.000 0.216 197 P C 1.188 178.218 177.300 -0.451 0.000 1.150 197 P CA 1.193 63.826 63.100 -0.778 0.000 0.843 197 P CB 0.337 31.325 31.700 -1.187 0.000 0.787 198 E N 0.864 120.876 120.200 -0.313 0.000 2.396 198 E HA -0.187 4.204 4.350 0.068 0.000 0.200 198 E C 1.666 178.146 176.600 -0.200 0.000 1.023 198 E CA 0.928 57.201 56.400 -0.212 0.000 0.857 198 E CB -0.712 28.889 29.700 -0.164 0.000 0.775 198 E HN 0.341 nan 8.360 nan 0.000 0.525 199 R N 0.760 121.093 120.500 -0.278 0.000 2.300 199 R HA 0.096 4.477 4.340 0.068 0.000 0.199 199 R C 0.785 176.989 176.300 -0.161 0.000 0.920 199 R CA 0.789 56.715 56.100 -0.290 0.000 1.046 199 R CB 0.690 30.619 30.300 -0.618 0.000 0.984 199 R HN 0.158 nan 8.270 nan 0.000 0.493 200 V N -3.347 116.511 119.914 -0.093 0.000 2.786 200 V HA 0.286 4.447 4.120 0.068 0.000 0.326 200 V C -2.512 173.637 176.094 0.091 0.000 1.185 200 V CA -1.405 60.909 62.300 0.024 0.000 1.355 200 V CB 1.385 33.279 31.823 0.118 0.000 1.275 200 V HN -0.162 nan 8.190 nan 0.000 0.611 201 P HA -0.170 nan 4.420 nan 0.000 0.216 201 P C 1.483 178.839 177.300 0.094 0.000 1.154 201 P CA 2.117 65.252 63.100 0.058 0.000 0.865 201 P CB 0.340 32.042 31.700 0.004 0.000 0.789 202 E N -0.353 119.875 120.200 0.048 0.000 2.114 202 E HA -0.188 4.203 4.350 0.068 0.000 0.199 202 E C 1.759 178.374 176.600 0.026 0.000 1.008 202 E CA 1.124 57.536 56.400 0.021 0.000 0.810 202 E CB -1.192 28.498 29.700 -0.016 0.000 0.739 202 E HN 0.280 nan 8.360 nan 0.000 0.456 203 L N -0.502 120.752 121.223 0.051 0.000 2.622 203 L HA -0.034 4.347 4.340 0.068 0.000 0.233 203 L C 0.195 176.967 176.870 -0.164 0.000 1.156 203 L CA 0.369 55.183 54.840 -0.044 0.000 0.866 203 L CB 0.019 42.050 42.059 -0.046 0.000 0.980 203 L HN 0.148 nan 8.230 nan 0.000 0.448 204 Y N -0.562 119.729 120.300 -0.016 0.000 2.495 204 Y HA 0.243 4.833 4.550 0.067 0.000 0.362 204 Y C 0.705 176.605 175.900 0.000 0.000 0.956 204 Y CA -0.546 57.550 58.100 -0.006 0.000 1.127 204 Y CB 0.303 38.755 38.460 -0.013 0.000 1.173 204 Y HN -0.077 nan 8.280 nan 0.000 0.639 205 K N -0.299 120.145 120.400 0.074 0.000 2.506 205 K HA 0.138 4.499 4.320 0.068 0.000 0.204 205 K C 0.326 176.952 176.600 0.045 0.000 1.045 205 K CA 0.045 56.366 56.287 0.058 0.000 1.074 205 K CB 0.718 33.239 32.500 0.035 0.000 0.842 205 K HN 0.390 nan 8.250 nan 0.000 0.514 206 D N 1.394 121.826 120.400 0.054 0.000 2.106 206 D HA -0.083 4.598 4.640 0.068 0.000 0.203 206 D C 1.913 178.264 176.300 0.085 0.000 0.977 206 D CA 1.226 55.274 54.000 0.081 0.000 0.844 206 D CB 0.147 41.043 40.800 0.161 0.000 1.002 206 D HN 0.156 nan 8.370 nan 0.000 0.461 207 L N -0.144 121.143 121.223 0.107 0.000 2.131 207 L HA 0.043 4.424 4.340 0.068 0.000 0.210 207 L C 1.678 178.582 176.870 0.056 0.000 1.092 207 L CA 0.745 55.638 54.840 0.088 0.000 0.759 207 L CB -0.626 41.492 42.059 0.098 0.000 0.903 207 L HN -0.060 nan 8.230 nan 0.000 0.435 208 L N 0.000 121.258 121.223 0.058 0.000 2.949 208 L HA 0.000 4.381 4.340 0.068 0.000 0.249 208 L CA 0.000 54.863 54.840 0.039 0.000 0.813 208 L CB 0.000 42.085 42.059 0.043 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502