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 3oi8_1_B DATA FIRST_RESID 22 DATA SEQUENCE NASAEDVLNL LRQAHEQEVF DADTLLRLEK VLDFSDLEVR DAXITRSRXN DATA SEQUENCE VLKENDSIER ITAYVIDTAH SRFPVIGEDK DEVLGILHAK DLLKYXFNPE DATA SEQUENCE QFHLKSILRP AVFVPEGKSL TALLKEFREQ RNHXAIVIDE YGGTSGLVTF DATA SEQUENCE EDII 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.517 175.510 0.011 0.000 1.280 22 N CA 0.000 53.057 53.050 0.012 0.000 0.885 22 N CB 0.000 38.493 38.487 0.010 0.000 1.341 23 A N 0.617 123.443 122.820 0.010 0.000 2.024 23 A HA -0.118 4.199 4.320 -0.005 0.000 0.220 23 A C 1.775 179.365 177.584 0.010 0.000 1.164 23 A CA 2.130 54.173 52.037 0.010 0.000 0.643 23 A CB -1.129 17.876 19.000 0.008 0.000 0.806 23 A HN 0.682 nan 8.150 nan 0.000 0.451 24 S N 0.099 115.805 115.700 0.009 0.000 2.353 24 S HA -0.094 4.373 4.470 -0.005 0.000 0.222 24 S C 2.344 176.950 174.600 0.010 0.000 1.035 24 S CA 1.385 59.590 58.200 0.009 0.000 1.025 24 S CB -0.595 62.610 63.200 0.008 0.000 0.902 24 S HN 0.838 nan 8.310 nan 0.000 0.440 25 A N 1.783 124.610 122.820 0.011 0.000 1.855 25 A HA -0.152 4.165 4.320 -0.005 0.000 0.215 25 A C 1.998 179.589 177.584 0.011 0.000 1.191 25 A CA 1.634 53.677 52.037 0.011 0.000 0.613 25 A CB -0.795 18.213 19.000 0.014 0.000 0.829 25 A HN 0.572 nan 8.150 nan 0.000 0.442 26 E N -0.156 120.052 120.200 0.013 0.000 2.065 26 E HA -0.298 4.049 4.350 -0.005 0.000 0.201 26 E C 1.757 178.366 176.600 0.015 0.000 1.016 26 E CA 1.607 58.015 56.400 0.014 0.000 0.818 26 E CB -0.358 29.350 29.700 0.014 0.000 0.749 26 E HN 0.772 nan 8.360 nan 0.000 0.453 27 D N 0.271 120.680 120.400 0.014 0.000 2.092 27 D HA -0.164 4.473 4.640 -0.005 0.000 0.193 27 D C 1.959 178.271 176.300 0.020 0.000 0.994 27 D CA 1.373 55.382 54.000 0.016 0.000 0.828 27 D CB 0.029 40.837 40.800 0.013 0.000 0.963 27 D HN -0.015 nan 8.370 nan 0.000 0.450 28 V N 0.509 120.434 119.914 0.018 0.000 2.324 28 V HA -0.271 3.846 4.120 -0.005 0.000 0.250 28 V C 2.619 178.731 176.094 0.030 0.000 1.060 28 V CA 1.463 63.776 62.300 0.022 0.000 1.042 28 V CB -0.573 31.258 31.823 0.015 0.000 0.650 28 V HN 0.349 nan 8.190 nan 0.000 0.450 29 L N 0.843 122.080 121.223 0.023 0.000 1.956 29 L HA -0.277 4.060 4.340 -0.005 0.000 0.216 29 L C 2.409 179.306 176.870 0.045 0.000 1.073 29 L CA 2.675 57.532 54.840 0.028 0.000 0.762 29 L CB -0.938 41.130 42.059 0.015 0.000 0.889 29 L HN 0.633 nan 8.230 nan 0.000 0.433 30 N N -0.223 118.498 118.700 0.035 0.000 2.364 30 N HA -0.177 4.559 4.740 -0.005 0.000 0.183 30 N C 1.709 177.244 175.510 0.043 0.000 1.022 30 N CA 0.946 54.019 53.050 0.037 0.000 0.883 30 N CB -0.427 38.075 38.487 0.025 0.000 0.965 30 N HN 0.300 nan 8.380 nan 0.000 0.438 31 L N -0.024 121.227 121.223 0.046 0.000 2.179 31 L HA 0.062 4.399 4.340 -0.005 0.000 0.208 31 L C 2.165 179.086 176.870 0.085 0.000 1.096 31 L CA 0.534 55.404 54.840 0.050 0.000 0.779 31 L CB -0.228 41.857 42.059 0.043 0.000 0.922 31 L HN 0.247 nan 8.230 nan 0.000 0.443 32 L N -0.516 120.781 121.223 0.123 0.000 2.083 32 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 32 L C 2.773 179.792 176.870 0.248 0.000 1.083 32 L CA 1.304 56.293 54.840 0.248 0.000 0.752 32 L CB -0.422 41.761 42.059 0.207 0.000 0.899 32 L HN 0.259 nan 8.230 nan 0.000 0.433 33 R N -0.437 120.152 120.500 0.149 0.000 2.092 33 R HA -0.158 4.179 4.340 -0.005 0.000 0.231 33 R C 2.233 178.568 176.300 0.057 0.000 1.119 33 R CA 1.053 57.232 56.100 0.132 0.000 0.970 33 R CB -0.317 30.039 30.300 0.094 0.000 0.864 33 R HN 0.480 nan 8.270 nan 0.000 0.440 34 Q N 0.374 120.186 119.800 0.021 0.000 2.124 34 Q HA -0.078 4.258 4.340 -0.005 0.000 0.202 34 Q C 2.196 178.144 176.000 -0.088 0.000 0.977 34 Q CA 1.458 57.243 55.803 -0.029 0.000 0.850 34 Q CB -0.096 28.634 28.738 -0.014 0.000 0.901 34 Q HN 0.388 nan 8.270 nan 0.000 0.429 35 A N 0.339 123.095 122.820 -0.106 0.000 2.067 35 A HA -0.204 4.112 4.320 -0.005 0.000 0.219 35 A C 1.726 179.013 177.584 -0.495 0.000 1.158 35 A CA 1.615 53.508 52.037 -0.239 0.000 0.661 35 A CB -0.511 18.397 19.000 -0.154 0.000 0.801 35 A HN 0.390 nan 8.150 nan 0.000 0.452 36 H N 0.431 119.135 119.070 -0.611 0.000 2.343 36 H HA 0.031 4.585 4.556 -0.003 0.000 0.303 36 H C 1.636 176.794 175.328 -0.283 0.000 1.068 36 H CA 1.843 57.540 56.048 -0.585 0.000 1.359 36 H CB -0.246 29.338 29.762 -0.297 0.000 1.402 36 H HN 0.564 nan 8.280 nan 0.000 0.515 37 E N -0.026 119.959 120.200 -0.358 0.000 2.409 37 E HA -0.127 4.220 4.350 -0.005 0.000 0.198 37 E C 1.309 177.772 176.600 -0.228 0.000 1.024 37 E CA 0.626 56.826 56.400 -0.334 0.000 0.861 37 E CB 0.090 29.672 29.700 -0.197 0.000 0.788 37 E HN 0.678 nan 8.360 nan 0.000 0.521 38 Q N -0.018 119.659 119.800 -0.206 0.000 2.247 38 Q HA 0.063 4.400 4.340 -0.005 0.000 0.204 38 Q C -0.377 175.538 176.000 -0.141 0.000 0.872 38 Q CA -0.016 55.699 55.803 -0.147 0.000 0.951 38 Q CB 0.607 29.275 28.738 -0.116 0.000 1.099 38 Q HN 0.190 nan 8.270 nan 0.000 0.501 39 E N -1.474 118.621 120.200 -0.177 0.000 3.547 39 E HA -0.206 4.141 4.350 -0.005 0.000 0.309 39 E C 0.636 177.177 176.600 -0.099 0.000 0.855 39 E CA 0.306 56.636 56.400 -0.115 0.000 1.122 39 E CB -1.596 28.060 29.700 -0.072 0.000 1.569 39 E HN 0.166 nan 8.360 nan 0.000 0.429 40 V N -0.483 119.314 119.914 -0.195 0.000 2.379 40 V HA -0.046 4.071 4.120 -0.005 0.000 0.245 40 V C 0.852 176.952 176.094 0.010 0.000 1.044 40 V CA 2.340 64.565 62.300 -0.126 0.000 1.036 40 V CB -0.464 31.255 31.823 -0.172 0.000 0.664 40 V HN 0.362 nan 8.190 nan 0.000 0.453 41 F N -0.671 119.332 119.950 0.087 0.000 2.662 41 F HA 0.700 5.226 4.527 -0.003 0.000 0.312 41 F C -0.876 175.007 175.800 0.138 0.000 1.113 41 F CA -1.926 56.115 58.000 0.068 0.000 0.951 41 F CB 0.663 39.672 39.000 0.015 0.000 1.344 41 F HN 0.059 nan 8.300 nan 0.000 0.462 42 D N 0.851 121.438 120.400 0.311 0.000 2.423 42 D HA 0.494 5.130 4.640 -0.005 0.000 0.255 42 D C 1.069 177.326 176.300 -0.072 0.000 1.174 42 D CA -0.260 53.859 54.000 0.200 0.000 1.008 42 D CB 1.014 41.897 40.800 0.139 0.000 1.101 42 D HN 0.825 nan 8.370 nan 0.000 0.516 43 A N 0.256 122.984 122.820 -0.152 0.000 1.940 43 A HA -0.232 4.085 4.320 -0.005 0.000 0.219 43 A C 1.689 179.192 177.584 -0.136 0.000 1.176 43 A CA 1.783 53.641 52.037 -0.299 0.000 0.631 43 A CB -0.781 18.208 19.000 -0.018 0.000 0.814 43 A HN 0.625 nan 8.150 nan 0.000 0.446 44 D N -0.679 119.690 120.400 -0.051 0.000 2.117 44 D HA -0.097 4.540 4.640 -0.005 0.000 0.197 44 D C 2.022 178.283 176.300 -0.065 0.000 0.987 44 D CA 1.884 55.860 54.000 -0.040 0.000 0.829 44 D CB -0.542 40.250 40.800 -0.014 0.000 0.961 44 D HN 0.407 nan 8.370 nan 0.000 0.460 45 T N 1.470 115.989 114.554 -0.058 0.000 2.746 45 T HA -0.139 4.208 4.350 -0.005 0.000 0.267 45 T C 1.916 176.477 174.700 -0.231 0.000 1.039 45 T CA 0.425 62.441 62.100 -0.140 0.000 1.142 45 T CB -0.336 68.452 68.868 -0.133 0.000 0.866 45 T HN 0.019 nan 8.240 nan 0.000 0.444 46 L N 1.203 122.351 121.223 -0.125 0.000 2.013 46 L HA -0.053 4.284 4.340 -0.005 0.000 0.212 46 L C 2.166 178.967 176.870 -0.115 0.000 1.073 46 L CA 1.562 56.358 54.840 -0.073 0.000 0.753 46 L CB -1.047 40.978 42.059 -0.057 0.000 0.890 46 L HN 0.165 nan 8.230 nan 0.000 0.432 47 L N -0.210 120.947 121.223 -0.110 0.000 1.989 47 L HA -0.214 4.123 4.340 -0.005 0.000 0.211 47 L C 2.750 179.543 176.870 -0.128 0.000 1.071 47 L CA 1.813 56.591 54.840 -0.104 0.000 0.749 47 L CB -0.764 41.249 42.059 -0.077 0.000 0.890 47 L HN 0.294 nan 8.230 nan 0.000 0.431 48 R N -0.857 119.568 120.500 -0.124 0.000 2.096 48 R HA -0.188 4.149 4.340 -0.005 0.000 0.240 48 R C 2.270 178.481 176.300 -0.148 0.000 1.139 48 R CA 1.835 57.862 56.100 -0.121 0.000 0.952 48 R CB -0.719 29.516 30.300 -0.109 0.000 0.854 48 R HN 0.387 nan 8.270 nan 0.000 0.436 49 L N 0.666 121.776 121.223 -0.187 0.000 1.994 49 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 49 L C 2.401 179.180 176.870 -0.151 0.000 1.071 49 L CA 1.480 56.208 54.840 -0.186 0.000 0.745 49 L CB -0.502 41.399 42.059 -0.263 0.000 0.892 49 L HN 0.224 nan 8.230 nan 0.000 0.431 50 E N 0.338 120.449 120.200 -0.148 0.000 2.049 50 E HA -0.283 4.063 4.350 -0.005 0.000 0.198 50 E C 2.212 178.658 176.600 -0.257 0.000 1.007 50 E CA 1.613 57.918 56.400 -0.159 0.000 0.809 50 E CB -0.076 29.540 29.700 -0.141 0.000 0.749 50 E HN 0.390 nan 8.360 nan 0.000 0.450 51 K N 0.325 120.537 120.400 -0.314 0.000 2.044 51 K HA -0.168 4.149 4.320 -0.005 0.000 0.210 51 K C 2.172 178.585 176.600 -0.311 0.000 1.049 51 K CA 1.513 57.503 56.287 -0.494 0.000 0.927 51 K CB -0.258 32.048 32.500 -0.324 0.000 0.713 51 K HN -0.000 nan 8.250 nan 0.000 0.443 52 V N 1.725 121.547 119.914 -0.152 0.000 2.568 52 V HA -0.233 3.884 4.120 -0.005 0.000 0.253 52 V C 2.081 178.150 176.094 -0.042 0.000 1.072 52 V CA 1.506 63.769 62.300 -0.062 0.000 1.084 52 V CB -0.457 31.331 31.823 -0.059 0.000 0.676 52 V HN 0.258 nan 8.190 nan 0.000 0.469 53 L N -0.886 120.290 121.223 -0.079 0.000 2.051 53 L HA -0.015 4.322 4.340 -0.005 0.000 0.202 53 L C 2.364 179.230 176.870 -0.006 0.000 1.097 53 L CA 1.256 56.072 54.840 -0.040 0.000 0.762 53 L CB -0.816 41.213 42.059 -0.050 0.000 0.913 53 L HN 0.179 nan 8.230 nan 0.000 0.447 54 D N 0.175 120.536 120.400 -0.066 0.000 2.276 54 D HA -0.230 4.407 4.640 -0.005 0.000 0.200 54 D C 1.318 177.857 176.300 0.398 0.000 1.004 54 D CA 1.746 55.766 54.000 0.033 0.000 0.898 54 D CB -0.047 40.656 40.800 -0.162 0.000 0.906 54 D HN 0.347 nan 8.370 nan 0.000 0.457 55 F N -0.334 119.611 119.950 -0.010 0.000 2.735 55 F HA 0.073 4.597 4.527 -0.005 0.000 0.304 55 F C 1.736 177.527 175.800 -0.015 0.000 1.119 55 F CA -0.570 57.424 58.000 -0.011 0.000 1.280 55 F CB 0.492 39.487 39.000 -0.008 0.000 0.994 55 F HN -0.140 nan 8.300 nan 0.000 0.520 56 S N -1.289 114.503 115.700 0.154 0.000 2.522 56 S HA -0.145 4.322 4.470 -0.005 0.000 0.227 56 S C 1.160 175.788 174.600 0.046 0.000 0.986 56 S CA 0.707 58.951 58.200 0.073 0.000 0.929 56 S CB -0.342 62.882 63.200 0.039 0.000 0.769 56 S HN 0.483 nan 8.310 nan 0.000 0.529 57 D N 0.989 121.421 120.400 0.053 0.000 2.358 57 D HA 0.162 4.799 4.640 -0.005 0.000 0.224 57 D C 0.325 176.623 176.300 -0.004 0.000 1.123 57 D CA -0.329 53.683 54.000 0.019 0.000 0.833 57 D CB -0.235 40.577 40.800 0.020 0.000 0.946 57 D HN 0.361 nan 8.370 nan 0.000 0.505 58 L N 0.490 121.712 121.223 -0.003 0.000 2.418 58 L HA 0.354 4.690 4.340 -0.005 0.000 0.265 58 L C 0.652 177.497 176.870 -0.041 0.000 1.143 58 L CA -0.302 54.513 54.840 -0.041 0.000 0.809 58 L CB 1.068 43.092 42.059 -0.058 0.000 1.124 58 L HN -0.100 nan 8.230 nan 0.000 0.456 59 E N 0.252 120.420 120.200 -0.053 0.000 2.320 59 E HA 0.207 4.554 4.350 -0.005 0.000 0.264 59 E C 0.612 177.180 176.600 -0.053 0.000 0.923 59 E CA -0.862 55.507 56.400 -0.052 0.000 0.796 59 E CB 2.236 31.907 29.700 -0.048 0.000 1.262 59 E HN 0.260 nan 8.360 nan 0.000 0.428 60 V N 1.356 121.237 119.914 -0.057 0.000 2.317 60 V HA -0.328 3.789 4.120 -0.005 0.000 0.251 60 V C 2.374 178.447 176.094 -0.037 0.000 1.065 60 V CA 2.375 64.645 62.300 -0.050 0.000 1.049 60 V CB -0.569 31.220 31.823 -0.056 0.000 0.651 60 V HN 0.682 nan 8.190 nan 0.000 0.450 61 R N 0.010 120.487 120.500 -0.038 0.000 2.153 61 R HA -0.241 4.096 4.340 -0.005 0.000 0.252 61 R C 1.901 178.178 176.300 -0.037 0.000 1.158 61 R CA 2.252 58.332 56.100 -0.033 0.000 0.975 61 R CB -0.361 29.918 30.300 -0.035 0.000 0.871 61 R HN 0.609 nan 8.270 nan 0.000 0.450 62 D N -0.570 119.801 120.400 -0.050 0.000 2.277 62 D HA 0.030 4.667 4.640 -0.005 0.000 0.208 62 D C 0.434 176.698 176.300 -0.060 0.000 0.962 62 D CA 0.910 54.870 54.000 -0.067 0.000 0.865 62 D CB 0.368 41.109 40.800 -0.098 0.000 0.939 62 D HN 0.343 nan 8.370 nan 0.000 0.510 66 T N 3.584 118.138 114.554 0.001 0.000 2.856 66 T HA 0.157 4.503 4.350 -0.005 0.000 0.306 66 T C 1.399 176.109 174.700 0.017 0.000 1.062 66 T CA 0.209 62.315 62.100 0.009 0.000 1.083 66 T CB 1.037 69.911 68.868 0.010 0.000 0.984 66 T HN 0.732 nan 8.240 nan 0.000 0.542 67 R N 1.575 122.089 120.500 0.024 0.000 2.113 67 R HA -0.125 4.212 4.340 -0.005 0.000 0.244 67 R C 2.298 178.620 176.300 0.037 0.000 1.142 67 R CA 2.432 58.552 56.100 0.033 0.000 0.953 67 R CB -0.618 29.704 30.300 0.038 0.000 0.860 67 R HN 0.645 nan 8.270 nan 0.000 0.438 68 S N -0.152 115.568 115.700 0.034 0.000 2.423 68 S HA -0.036 4.431 4.470 -0.005 0.000 0.231 68 S C 0.833 175.462 174.600 0.047 0.000 1.014 68 S CA 0.784 59.007 58.200 0.039 0.000 0.965 68 S CB -0.093 63.127 63.200 0.033 0.000 0.785 68 S HN 0.329 nan 8.310 nan 0.000 0.495 72 V N -0.375 119.785 119.914 0.409 0.000 3.046 72 V HA 0.746 4.863 4.120 -0.005 0.000 0.316 72 V C -0.765 175.454 176.094 0.209 0.000 1.104 72 V CA -0.813 61.667 62.300 0.300 0.000 1.006 72 V CB 1.972 33.884 31.823 0.149 0.000 1.058 72 V HN 0.414 nan 8.190 nan 0.000 0.440 73 L N 1.658 122.972 121.223 0.152 0.000 2.329 73 L HA 0.599 4.936 4.340 -0.005 0.000 0.279 73 L C 0.026 176.903 176.870 0.011 0.000 1.014 73 L CA -0.749 54.109 54.840 0.029 0.000 0.814 73 L CB 1.754 43.838 42.059 0.043 0.000 1.257 73 L HN 0.669 nan 8.230 nan 0.000 0.424 74 K N 1.845 122.223 120.400 -0.036 0.000 2.298 74 K HA 0.056 4.372 4.320 -0.005 0.000 0.280 74 K C 0.992 177.596 176.600 0.007 0.000 1.032 74 K CA -0.261 56.017 56.287 -0.016 0.000 0.958 74 K CB 1.274 33.751 32.500 -0.039 0.000 0.978 74 K HN 0.663 nan 8.250 nan 0.000 0.472 75 E N 2.053 122.261 120.200 0.014 0.000 2.130 75 E HA -0.293 4.054 4.350 -0.005 0.000 0.196 75 E C 0.359 176.966 176.600 0.011 0.000 0.998 75 E CA 1.733 58.140 56.400 0.011 0.000 0.806 75 E CB -0.144 29.560 29.700 0.007 0.000 0.738 75 E HN 0.553 nan 8.360 nan 0.000 0.459 76 N N 0.698 119.407 118.700 0.014 0.000 2.230 76 N HA 0.041 4.777 4.740 -0.005 0.000 0.202 76 N C -0.815 174.718 175.510 0.039 0.000 1.119 76 N CA -0.302 52.762 53.050 0.023 0.000 0.851 76 N CB 0.425 38.920 38.487 0.014 0.000 0.990 76 N HN 0.088 nan 8.380 nan 0.000 0.497 77 D N 0.799 121.221 120.400 0.037 0.000 2.400 77 D HA -0.021 4.616 4.640 -0.005 0.000 0.238 77 D C 0.514 176.861 176.300 0.079 0.000 1.157 77 D CA 0.262 54.278 54.000 0.027 0.000 0.889 77 D CB 0.712 41.502 40.800 -0.016 0.000 1.199 77 D HN 0.181 nan 8.370 nan 0.000 0.436 78 S N 1.096 116.813 115.700 0.028 0.000 2.593 78 S HA 0.028 4.495 4.470 -0.005 0.000 0.269 78 S C 1.352 175.881 174.600 -0.118 0.000 1.334 78 S CA -0.757 57.453 58.200 0.018 0.000 1.015 78 S CB 0.792 63.978 63.200 -0.022 0.000 0.912 78 S HN 0.397 nan 8.310 nan 0.000 0.541 79 I N 1.439 121.822 120.570 -0.312 0.000 2.248 79 I HA -0.129 4.038 4.170 -0.005 0.000 0.248 79 I C 2.046 177.918 176.117 -0.409 0.000 1.107 79 I CA 1.674 62.501 61.300 -0.788 0.000 1.373 79 I CB -0.962 36.478 38.000 -0.933 0.000 1.055 79 I HN 0.849 nan 8.210 nan 0.000 0.418 80 E N 0.096 120.158 120.200 -0.231 0.000 2.051 80 E HA -0.228 4.119 4.350 -0.005 0.000 0.192 80 E C 2.402 178.929 176.600 -0.123 0.000 0.991 80 E CA 1.518 57.828 56.400 -0.151 0.000 0.799 80 E CB -0.396 29.247 29.700 -0.095 0.000 0.748 80 E HN 0.433 nan 8.360 nan 0.000 0.449 81 R N 0.417 120.854 120.500 -0.104 0.000 2.066 81 R HA -0.115 4.222 4.340 -0.005 0.000 0.232 81 R C 2.050 178.307 176.300 -0.072 0.000 1.131 81 R CA 1.163 57.219 56.100 -0.072 0.000 0.955 81 R CB -0.185 30.076 30.300 -0.065 0.000 0.851 81 R HN 0.119 nan 8.270 nan 0.000 0.432 82 I N 1.024 121.525 120.570 -0.116 0.000 2.118 82 I HA -0.273 3.894 4.170 -0.005 0.000 0.241 82 I C 2.192 178.227 176.117 -0.136 0.000 1.070 82 I CA 1.790 63.017 61.300 -0.122 0.000 1.327 82 I CB -1.512 36.394 38.000 -0.157 0.000 1.034 82 I HN 0.267 nan 8.210 nan 0.000 0.405 83 T N 1.271 115.716 114.554 -0.183 0.000 2.746 83 T HA -0.112 4.235 4.350 -0.005 0.000 0.267 83 T C 2.016 176.655 174.700 -0.102 0.000 1.039 83 T CA 1.564 63.568 62.100 -0.159 0.000 1.142 83 T CB -0.335 68.427 68.868 -0.175 0.000 0.866 83 T HN 0.472 nan 8.240 nan 0.000 0.444 84 A N 0.283 123.062 122.820 -0.068 0.000 1.930 84 A HA -0.075 4.242 4.320 -0.005 0.000 0.217 84 A C 2.100 179.685 177.584 0.001 0.000 1.175 84 A CA 1.337 53.355 52.037 -0.032 0.000 0.627 84 A CB -0.918 18.074 19.000 -0.014 0.000 0.815 84 A HN 0.552 nan 8.150 nan 0.000 0.443 85 Y N 0.368 120.597 120.300 -0.119 0.000 2.163 85 Y HA -0.139 4.408 4.550 -0.005 0.000 0.288 85 Y C 2.448 178.266 175.900 -0.136 0.000 1.136 85 Y CA 1.699 59.734 58.100 -0.107 0.000 1.147 85 Y CB -0.350 38.039 38.460 -0.118 0.000 0.987 85 Y HN 0.066 nan 8.280 nan 0.000 0.509 86 V N 0.377 120.162 119.914 -0.215 0.000 2.343 86 V HA -0.332 3.785 4.120 -0.005 0.000 0.247 86 V C 2.366 178.388 176.094 -0.121 0.000 1.051 86 V CA 2.215 64.316 62.300 -0.331 0.000 1.036 86 V CB -0.639 30.961 31.823 -0.371 0.000 0.654 86 V HN 0.414 nan 8.190 nan 0.000 0.451 87 I N 0.239 120.744 120.570 -0.107 0.000 2.361 87 I HA -0.222 3.944 4.170 -0.005 0.000 0.251 87 I C 2.253 178.309 176.117 -0.102 0.000 1.133 87 I CA 1.852 63.104 61.300 -0.080 0.000 1.413 87 I CB -0.313 37.647 38.000 -0.067 0.000 1.073 87 I HN 0.391 nan 8.210 nan 0.000 0.424 88 D N 0.329 120.646 120.400 -0.138 0.000 2.137 88 D HA -0.156 4.480 4.640 -0.005 0.000 0.202 88 D C 2.210 178.381 176.300 -0.215 0.000 0.970 88 D CA 1.877 55.787 54.000 -0.150 0.000 0.837 88 D CB 0.088 40.810 40.800 -0.131 0.000 0.981 88 D HN 0.314 nan 8.370 nan 0.000 0.475 89 T N -2.591 111.769 114.554 -0.322 0.000 2.978 89 T HA 0.261 4.608 4.350 -0.005 0.000 0.262 89 T C 1.551 175.972 174.700 -0.465 0.000 1.063 89 T CA 1.075 62.926 62.100 -0.414 0.000 1.140 89 T CB -0.293 68.307 68.868 -0.446 0.000 0.886 89 T HN 0.368 nan 8.240 nan 0.000 0.470 90 A N 1.068 123.750 122.820 -0.230 0.000 2.887 90 A HA -0.167 4.150 4.320 -0.005 0.000 0.257 90 A C 0.369 177.851 177.584 -0.169 0.000 1.372 90 A CA 0.824 52.768 52.037 -0.156 0.000 0.879 90 A CB -2.746 16.155 19.000 -0.164 0.000 1.082 90 A HN 0.799 nan 8.150 nan 0.000 0.703 91 H N 0.188 119.250 119.070 -0.014 0.000 2.597 91 H HA 0.448 5.001 4.556 -0.005 0.000 0.370 91 H C 1.846 177.092 175.328 -0.136 0.000 1.281 91 H CA 0.233 56.131 56.048 -0.250 0.000 1.422 91 H CB 0.944 30.266 29.762 -0.733 0.000 1.524 91 H HN 0.722 nan 8.280 nan 0.000 0.607 92 S N 0.555 116.208 115.700 -0.077 0.000 2.503 92 S HA 0.184 4.651 4.470 -0.005 0.000 0.215 92 S C 0.659 175.203 174.600 -0.094 0.000 1.003 92 S CA -0.181 57.995 58.200 -0.040 0.000 0.910 92 S CB 0.695 63.831 63.200 -0.107 0.000 0.790 92 S HN 0.457 nan 8.310 nan 0.000 0.514 93 R N -0.250 120.048 120.500 -0.336 0.000 2.686 93 R HA 0.649 4.986 4.340 -0.005 0.000 0.283 93 R C -1.998 173.988 176.300 -0.522 0.000 0.978 93 R CA -0.495 55.416 56.100 -0.315 0.000 0.897 93 R CB 1.650 31.700 30.300 -0.418 0.000 1.192 93 R HN 0.225 nan 8.270 nan 0.000 0.457 94 F N 1.879 121.818 119.950 -0.018 0.000 2.539 94 F HA 0.395 4.919 4.527 -0.005 0.000 0.318 94 F C -2.155 173.664 175.800 0.032 0.000 1.135 94 F CA -2.550 55.469 58.000 0.032 0.000 0.915 94 F CB 2.142 41.205 39.000 0.105 0.000 1.176 94 F HN 0.227 nan 8.300 nan 0.000 0.440 95 P HA 0.121 nan 4.420 nan 0.000 0.268 95 P C -0.862 176.532 177.300 0.158 0.000 1.205 95 P CA -0.113 63.054 63.100 0.112 0.000 0.771 95 P CB 0.855 32.593 31.700 0.063 0.000 0.858 96 V N 4.729 124.715 119.914 0.121 0.000 2.417 96 V HA 0.435 4.552 4.120 -0.005 0.000 0.291 96 V C 0.497 176.641 176.094 0.083 0.000 1.024 96 V CA -0.519 61.843 62.300 0.103 0.000 0.861 96 V CB 1.019 32.894 31.823 0.086 0.000 0.985 96 V HN 0.404 nan 8.190 nan 0.000 0.436 97 I N 1.464 122.075 120.570 0.069 0.000 2.750 97 I HA 0.950 5.116 4.170 -0.005 0.000 0.308 97 I C 0.757 176.900 176.117 0.043 0.000 1.016 97 I CA -0.368 60.969 61.300 0.062 0.000 1.098 97 I CB 2.045 40.079 38.000 0.057 0.000 1.279 97 I HN 0.558 nan 8.210 nan 0.000 0.454 98 G N 2.653 111.478 108.800 0.043 0.000 2.964 98 G HA2 0.080 4.037 3.960 -0.005 0.000 0.191 98 G HA3 0.080 4.037 3.960 -0.005 0.000 0.191 98 G C 0.827 175.741 174.900 0.023 0.000 1.978 98 G CA 0.513 45.631 45.100 0.030 0.000 0.861 98 G HN 0.863 nan 8.290 nan 0.000 0.584 99 E N 0.317 120.530 120.200 0.022 0.000 2.110 99 E HA 0.048 4.394 4.350 -0.005 0.000 0.193 99 E C 0.316 176.926 176.600 0.017 0.000 0.988 99 E CA 1.440 57.850 56.400 0.016 0.000 0.804 99 E CB -0.255 29.453 29.700 0.014 0.000 0.745 99 E HN 0.497 nan 8.360 nan 0.000 0.458 100 D N -1.285 119.131 120.400 0.026 0.000 2.851 100 D HA 0.118 4.755 4.640 -0.005 0.000 0.339 100 D C -0.050 176.275 176.300 0.042 0.000 1.347 100 D CA -0.839 53.178 54.000 0.028 0.000 0.888 100 D CB 0.289 41.103 40.800 0.023 0.000 1.431 100 D HN -0.149 nan 8.370 nan 0.000 0.509 101 K N -0.899 119.528 120.400 0.045 0.000 2.442 101 K HA -0.009 4.308 4.320 -0.005 0.000 0.198 101 K C 0.229 176.873 176.600 0.073 0.000 1.042 101 K CA 0.812 57.135 56.287 0.060 0.000 0.958 101 K CB -0.094 32.439 32.500 0.056 0.000 0.766 101 K HN 0.310 nan 8.250 nan 0.000 0.474 102 D N 0.978 121.415 120.400 0.062 0.000 2.349 102 D HA -0.061 4.576 4.640 -0.005 0.000 0.224 102 D C -0.079 176.262 176.300 0.068 0.000 1.029 102 D CA 0.659 54.699 54.000 0.066 0.000 0.879 102 D CB 0.273 41.101 40.800 0.047 0.000 0.906 102 D HN 0.233 nan 8.370 nan 0.000 0.528 103 E N 1.074 121.318 120.200 0.072 0.000 2.489 103 E HA 0.235 4.582 4.350 -0.005 0.000 0.232 103 E C -1.179 175.486 176.600 0.108 0.000 0.990 103 E CA -0.300 56.145 56.400 0.076 0.000 0.768 103 E CB 0.931 30.661 29.700 0.050 0.000 1.270 103 E HN -0.249 nan 8.360 nan 0.000 0.423 104 V N 5.757 125.775 119.914 0.173 0.000 2.432 104 V HA 0.122 4.239 4.120 -0.005 0.000 0.275 104 V C 1.162 177.378 176.094 0.203 0.000 1.043 104 V CA -0.079 62.335 62.300 0.190 0.000 0.925 104 V CB 1.313 33.280 31.823 0.240 0.000 0.985 104 V HN 0.775 nan 8.190 nan 0.000 0.466 105 L N 3.999 125.302 121.223 0.133 0.000 2.477 105 L HA 0.503 4.839 4.340 -0.005 0.000 0.220 105 L C 1.076 178.011 176.870 0.108 0.000 1.106 105 L CA 0.825 55.732 54.840 0.112 0.000 0.851 105 L CB 0.083 42.183 42.059 0.068 0.000 0.994 105 L HN 0.877 nan 8.230 nan 0.000 0.462 106 G N -0.247 108.610 108.800 0.095 0.000 2.327 106 G HA2 0.269 4.226 3.960 -0.005 0.000 0.291 106 G HA3 0.269 4.226 3.960 -0.005 0.000 0.291 106 G C -1.888 173.053 174.900 0.068 0.000 1.290 106 G CA -0.746 44.397 45.100 0.071 0.000 0.857 106 G HN -0.218 nan 8.290 nan 0.000 0.520 107 I N 0.479 121.102 120.570 0.089 0.000 2.509 107 I HA 0.604 4.771 4.170 -0.005 0.000 0.293 107 I C -0.517 175.726 176.117 0.209 0.000 1.020 107 I CA -0.900 60.480 61.300 0.132 0.000 1.088 107 I CB 1.296 39.377 38.000 0.136 0.000 1.267 107 I HN 0.603 nan 8.210 nan 0.000 0.430 108 L N 6.315 127.689 121.223 0.252 0.000 2.307 108 L HA 0.509 4.846 4.340 -0.005 0.000 0.284 108 L C -0.761 176.343 176.870 0.388 0.000 1.023 108 L CA -0.042 54.977 54.840 0.299 0.000 0.810 108 L CB 0.853 43.059 42.059 0.244 0.000 1.231 108 L HN 0.391 nan 8.230 nan 0.000 0.423 109 H N 4.163 123.322 119.070 0.149 0.000 2.604 109 H HA 0.464 5.017 4.556 -0.005 0.000 0.306 109 H C 0.966 176.387 175.328 0.155 0.000 1.075 109 H CA 0.196 56.326 56.048 0.137 0.000 1.357 109 H CB 1.770 31.579 29.762 0.077 0.000 1.426 109 H HN 0.842 nan 8.280 nan 0.000 0.470 110 A N 4.306 127.291 122.820 0.275 0.000 1.917 110 A HA -0.263 4.054 4.320 -0.005 0.000 0.219 110 A C 2.114 179.781 177.584 0.139 0.000 1.182 110 A CA 1.996 54.158 52.037 0.207 0.000 0.633 110 A CB -0.447 18.693 19.000 0.232 0.000 0.819 110 A HN 0.849 nan 8.150 nan 0.000 0.448 111 K N -0.963 119.517 120.400 0.133 0.000 2.360 111 K HA -0.141 4.176 4.320 -0.005 0.000 0.201 111 K C 0.563 177.217 176.600 0.089 0.000 1.046 111 K CA 1.519 57.860 56.287 0.090 0.000 0.945 111 K CB -0.272 32.272 32.500 0.073 0.000 0.750 111 K HN 0.232 nan 8.250 nan 0.000 0.464 112 D N 1.370 121.845 120.400 0.124 0.000 2.312 112 D HA -0.026 4.611 4.640 -0.005 0.000 0.211 112 D C 1.735 178.110 176.300 0.124 0.000 0.964 112 D CA 0.566 54.627 54.000 0.100 0.000 0.877 112 D CB 0.015 40.877 40.800 0.104 0.000 0.924 112 D HN 0.240 nan 8.370 nan 0.000 0.515 113 L N 0.201 121.514 121.223 0.150 0.000 2.265 113 L HA -0.095 4.241 4.340 -0.005 0.000 0.215 113 L C 2.218 179.165 176.870 0.127 0.000 1.117 113 L CA 0.342 55.298 54.840 0.193 0.000 0.782 113 L CB -0.193 41.926 42.059 0.100 0.000 0.914 113 L HN 0.069 nan 8.230 nan 0.000 0.441 114 L N 0.043 121.294 121.223 0.047 0.000 2.261 114 L HA -0.241 4.096 4.340 -0.005 0.000 0.216 114 L C 2.601 179.448 176.870 -0.037 0.000 1.114 114 L CA 1.037 55.872 54.840 -0.009 0.000 0.777 114 L CB -0.536 41.521 42.059 -0.003 0.000 0.910 114 L HN 0.325 nan 8.230 nan 0.000 0.440 115 K N -0.168 120.189 120.400 -0.072 0.000 2.211 115 K HA -0.172 4.145 4.320 -0.005 0.000 0.204 115 K C 0.199 176.579 176.600 -0.366 0.000 1.047 115 K CA 1.062 57.200 56.287 -0.249 0.000 0.935 115 K CB 0.096 32.355 32.500 -0.402 0.000 0.728 115 K HN 0.121 nan 8.250 nan 0.000 0.452 119 N N -1.445 117.368 118.700 0.188 0.000 2.639 119 N HA 0.280 5.017 4.740 -0.005 0.000 0.265 119 N C -2.735 172.904 175.510 0.215 0.000 1.689 119 N CA -1.291 51.875 53.050 0.194 0.000 0.813 119 N CB 1.081 39.693 38.487 0.207 0.000 1.353 119 N HN -0.245 nan 8.380 nan 0.000 0.510 120 P HA -0.146 nan 4.420 nan 0.000 0.221 120 P C 0.543 177.885 177.300 0.070 0.000 1.145 120 P CA 1.310 64.453 63.100 0.073 0.000 0.795 120 P CB 0.215 31.908 31.700 -0.011 0.000 0.775 121 E N -0.571 119.679 120.200 0.083 0.000 2.268 121 E HA -0.165 4.182 4.350 -0.005 0.000 0.195 121 E C 1.720 178.372 176.600 0.087 0.000 0.995 121 E CA 0.854 57.297 56.400 0.071 0.000 0.836 121 E CB -0.888 28.849 29.700 0.061 0.000 0.763 121 E HN 0.264 nan 8.360 nan 0.000 0.491 122 Q N -0.343 119.541 119.800 0.139 0.000 2.444 122 Q HA 0.124 4.461 4.340 -0.005 0.000 0.206 122 Q C -0.493 175.529 176.000 0.036 0.000 0.948 122 Q CA -0.187 55.713 55.803 0.162 0.000 0.946 122 Q CB -0.162 28.754 28.738 0.296 0.000 1.027 122 Q HN 0.235 nan 8.270 nan 0.000 0.513 123 F N 1.522 121.259 119.950 -0.355 0.000 2.612 123 F HA -0.005 4.519 4.527 -0.005 0.000 0.389 123 F C -0.144 175.407 175.800 -0.415 0.000 1.055 123 F CA 0.317 57.802 58.000 -0.859 0.000 1.232 123 F CB 0.167 38.853 39.000 -0.523 0.000 1.044 123 F HN 0.086 nan 8.300 nan 0.000 0.560 124 H N 7.081 125.452 119.070 -1.164 0.000 2.917 124 H HA 0.238 4.791 4.556 -0.005 0.000 0.279 124 H C 0.310 175.142 175.328 -0.826 0.000 1.211 124 H CA -0.764 54.823 56.048 -0.768 0.000 1.534 124 H CB 0.495 30.103 29.762 -0.257 0.000 1.581 124 H HN 0.678 nan 8.280 nan 0.000 0.510 125 L N 3.578 123.982 121.223 -1.366 0.000 2.089 125 L HA -0.144 4.193 4.340 -0.005 0.000 0.213 125 L C 1.519 178.091 176.870 -0.497 0.000 1.079 125 L CA 1.950 56.316 54.840 -0.789 0.000 0.758 125 L CB -0.208 41.605 42.059 -0.410 0.000 0.891 125 L HN 0.568 nan 8.230 nan 0.000 0.433 126 K N -0.949 118.999 120.400 -0.754 0.000 2.439 126 K HA -0.030 4.287 4.320 -0.005 0.000 0.197 126 K C 2.035 178.403 176.600 -0.387 0.000 1.041 126 K CA 0.983 56.960 56.287 -0.516 0.000 0.970 126 K CB -0.127 32.115 32.500 -0.430 0.000 0.773 126 K HN 0.598 nan 8.250 nan 0.000 0.479 127 S N 0.906 116.340 115.700 -0.444 0.000 2.489 127 S HA -0.038 4.429 4.470 -0.005 0.000 0.228 127 S C 1.596 176.195 174.600 -0.002 0.000 0.995 127 S CA 0.333 58.502 58.200 -0.051 0.000 0.934 127 S CB -0.431 62.875 63.200 0.177 0.000 0.771 127 S HN 0.446 nan 8.310 nan 0.000 0.522 128 I N -1.575 118.986 120.570 -0.014 0.000 4.009 128 I HA 0.520 4.687 4.170 -0.005 0.000 0.331 128 I C -0.162 175.972 176.117 0.029 0.000 1.462 128 I CA -0.784 60.540 61.300 0.040 0.000 1.117 128 I CB 0.250 38.326 38.000 0.128 0.000 1.091 128 I HN 0.088 nan 8.210 nan 0.000 0.410 129 L N 2.929 124.149 121.223 -0.004 0.000 2.290 129 L HA 0.483 4.820 4.340 -0.005 0.000 0.284 129 L C 0.184 177.068 176.870 0.024 0.000 1.078 129 L CA 0.142 54.993 54.840 0.020 0.000 0.815 129 L CB 0.623 42.676 42.059 -0.011 0.000 1.162 129 L HN 0.227 nan 8.230 nan 0.000 0.435 130 R N 4.853 125.380 120.500 0.045 0.000 2.573 130 R HA 0.518 4.855 4.340 -0.005 0.000 0.272 130 R C -2.289 174.043 176.300 0.054 0.000 1.009 130 R CA -1.769 54.352 56.100 0.034 0.000 1.059 130 R CB 0.181 30.491 30.300 0.016 0.000 1.112 130 R HN 0.485 nan 8.270 nan 0.000 0.517 131 P HA 0.025 nan 4.420 nan 0.000 0.268 131 P C -1.036 176.290 177.300 0.044 0.000 1.205 131 P CA 0.017 63.155 63.100 0.064 0.000 0.771 131 P CB 0.772 32.513 31.700 0.067 0.000 0.858 132 A N 3.169 125.998 122.820 0.015 0.000 2.354 132 A HA 0.419 4.736 4.320 -0.005 0.000 0.269 132 A C -0.149 177.309 177.584 -0.209 0.000 1.109 132 A CA -0.378 51.556 52.037 -0.172 0.000 0.800 132 A CB 0.205 18.959 19.000 -0.411 0.000 1.045 132 A HN 0.379 nan 8.150 nan 0.000 0.489 133 V N 1.987 121.760 119.914 -0.235 0.000 2.539 133 V HA 0.454 4.571 4.120 -0.005 0.000 0.292 133 V C -0.672 175.208 176.094 -0.356 0.000 1.045 133 V CA 0.004 62.221 62.300 -0.139 0.000 0.945 133 V CB 0.802 32.619 31.823 -0.010 0.000 0.993 133 V HN 0.673 nan 8.190 nan 0.000 0.464 134 F N 3.477 123.438 119.950 0.017 0.000 2.495 134 F HA 0.753 5.277 4.527 -0.005 0.000 0.327 134 F C 0.003 175.788 175.800 -0.025 0.000 1.103 134 F CA -0.783 57.218 58.000 0.003 0.000 0.949 134 F CB 2.154 41.156 39.000 0.004 0.000 1.142 134 F HN 0.388 nan 8.300 nan 0.000 0.457 135 V N 0.754 120.739 119.914 0.118 0.000 2.925 135 V HA 0.750 4.867 4.120 -0.005 0.000 0.311 135 V C -3.053 173.056 176.094 0.025 0.000 1.104 135 V CA -3.014 59.301 62.300 0.026 0.000 0.954 135 V CB 2.066 33.852 31.823 -0.061 0.000 1.022 135 V HN 0.415 nan 8.190 nan 0.000 0.427 136 P HA 0.333 nan 4.420 nan 0.000 0.275 136 P C 0.588 177.868 177.300 -0.033 0.000 1.228 136 P CA -0.087 62.998 63.100 -0.024 0.000 0.786 136 P CB 0.697 32.372 31.700 -0.041 0.000 0.927 137 E N 1.621 121.801 120.200 -0.033 0.000 2.130 137 E HA -0.149 4.198 4.350 -0.005 0.000 0.196 137 E C 1.746 178.320 176.600 -0.043 0.000 0.998 137 E CA 1.495 57.874 56.400 -0.034 0.000 0.806 137 E CB -0.475 29.205 29.700 -0.033 0.000 0.738 137 E HN 0.644 nan 8.360 nan 0.000 0.459 138 G N 1.145 109.916 108.800 -0.048 0.000 3.141 138 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.218 138 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.218 138 G C 0.352 175.221 174.900 -0.052 0.000 1.170 138 G CA -0.427 44.644 45.100 -0.048 0.000 0.769 138 G HN -0.030 nan 8.290 nan 0.000 0.546 139 K N 1.752 122.116 120.400 -0.060 0.000 2.401 139 K HA 0.212 4.529 4.320 -0.005 0.000 0.278 139 K C 0.729 177.284 176.600 -0.075 0.000 1.018 139 K CA -0.273 55.970 56.287 -0.073 0.000 0.981 139 K CB 0.453 32.897 32.500 -0.093 0.000 0.933 139 K HN 0.208 nan 8.250 nan 0.000 0.477 140 S N 3.944 119.601 115.700 -0.072 0.000 2.562 140 S HA 0.053 4.520 4.470 -0.005 0.000 0.281 140 S C 1.521 176.070 174.600 -0.084 0.000 1.333 140 S CA -0.669 57.492 58.200 -0.065 0.000 1.052 140 S CB 0.713 63.881 63.200 -0.053 0.000 0.884 140 S HN 0.663 nan 8.310 nan 0.000 0.506 141 L N 1.961 123.144 121.223 -0.066 0.000 2.042 141 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 141 L C 2.911 179.729 176.870 -0.087 0.000 1.076 141 L CA 1.670 56.466 54.840 -0.072 0.000 0.749 141 L CB -1.382 40.661 42.059 -0.027 0.000 0.893 141 L HN 0.803 nan 8.230 nan 0.000 0.432 142 T N 0.020 114.538 114.554 -0.059 0.000 2.665 142 T HA -0.256 4.091 4.350 -0.005 0.000 0.268 142 T C 1.964 176.608 174.700 -0.093 0.000 1.035 142 T CA 1.611 63.675 62.100 -0.059 0.000 1.151 142 T CB -0.269 68.578 68.868 -0.036 0.000 0.862 142 T HN 0.492 nan 8.240 nan 0.000 0.438 143 A N 0.958 123.716 122.820 -0.103 0.000 1.898 143 A HA 0.024 4.340 4.320 -0.005 0.000 0.216 143 A C 2.240 179.707 177.584 -0.196 0.000 1.181 143 A CA 1.224 53.187 52.037 -0.124 0.000 0.620 143 A CB -0.791 18.145 19.000 -0.107 0.000 0.819 143 A HN 0.397 nan 8.150 nan 0.000 0.442 144 L N -0.221 120.852 121.223 -0.251 0.000 1.989 144 L HA -0.139 4.198 4.340 -0.005 0.000 0.211 144 L C 2.316 178.874 176.870 -0.520 0.000 1.071 144 L CA 1.772 56.342 54.840 -0.449 0.000 0.749 144 L CB -0.591 41.195 42.059 -0.456 0.000 0.890 144 L HN 0.428 nan 8.230 nan 0.000 0.431 145 L N -0.335 120.695 121.223 -0.322 0.000 2.013 145 L HA -0.327 4.010 4.340 -0.005 0.000 0.212 145 L C 2.742 179.472 176.870 -0.233 0.000 1.073 145 L CA 2.189 56.860 54.840 -0.282 0.000 0.753 145 L CB -0.473 41.486 42.059 -0.167 0.000 0.890 145 L HN 0.452 nan 8.230 nan 0.000 0.432 146 K N 0.151 120.449 120.400 -0.170 0.000 2.032 146 K HA -0.234 4.082 4.320 -0.005 0.000 0.209 146 K C 1.779 178.315 176.600 -0.106 0.000 1.048 146 K CA 1.919 58.142 56.287 -0.107 0.000 0.927 146 K CB -0.095 32.352 32.500 -0.088 0.000 0.712 146 K HN 0.413 nan 8.250 nan 0.000 0.441 147 E N -0.388 119.708 120.200 -0.174 0.000 2.106 147 E HA -0.142 4.205 4.350 -0.005 0.000 0.192 147 E C 1.978 178.532 176.600 -0.077 0.000 0.984 147 E CA 0.821 57.131 56.400 -0.150 0.000 0.806 147 E CB -0.129 29.438 29.700 -0.222 0.000 0.750 147 E HN 0.242 nan 8.360 nan 0.000 0.458 148 F N 1.454 121.285 119.950 -0.198 0.000 2.095 148 F HA -0.127 4.397 4.527 -0.006 0.000 0.298 148 F C 2.375 178.104 175.800 -0.118 0.000 1.104 148 F CA 1.211 59.073 58.000 -0.230 0.000 1.232 148 F CB -0.547 38.124 39.000 -0.548 0.000 0.987 148 F HN -0.113 nan 8.300 nan 0.000 0.475 149 R N 0.179 120.735 120.500 0.094 0.000 2.081 149 R HA -0.173 4.164 4.340 -0.005 0.000 0.235 149 R C 2.285 178.634 176.300 0.082 0.000 1.131 149 R CA 1.567 57.749 56.100 0.136 0.000 0.960 149 R CB -0.520 29.850 30.300 0.117 0.000 0.856 149 R HN 0.503 nan 8.270 nan 0.000 0.436 150 E N 0.964 121.191 120.200 0.045 0.000 2.051 150 E HA -0.257 4.090 4.350 -0.005 0.000 0.192 150 E C 1.448 178.073 176.600 0.042 0.000 0.991 150 E CA 1.271 57.690 56.400 0.031 0.000 0.799 150 E CB -0.095 29.610 29.700 0.008 0.000 0.748 150 E HN 0.385 nan 8.360 nan 0.000 0.449 151 Q N -0.308 119.525 119.800 0.055 0.000 2.403 151 Q HA 0.131 4.468 4.340 -0.005 0.000 0.203 151 Q C -0.171 175.872 176.000 0.072 0.000 0.932 151 Q CA -0.186 55.654 55.803 0.063 0.000 0.945 151 Q CB 0.391 29.173 28.738 0.074 0.000 1.045 151 Q HN 0.123 nan 8.270 nan 0.000 0.511 152 R N 1.001 121.542 120.500 0.068 0.000 3.405 152 R HA -0.176 4.161 4.340 -0.005 0.000 0.258 152 R C -0.892 175.424 176.300 0.027 0.000 1.030 152 R CA 0.377 56.503 56.100 0.043 0.000 0.691 152 R CB -2.454 27.880 30.300 0.056 0.000 1.093 152 R HN 0.298 nan 8.270 nan 0.000 0.448 153 N N -0.287 118.437 118.700 0.040 0.000 2.466 153 N HA 0.422 5.159 4.740 -0.005 0.000 0.294 153 N C -0.295 175.060 175.510 -0.258 0.000 1.129 153 N CA -0.314 52.779 53.050 0.072 0.000 0.931 153 N CB 0.840 39.506 38.487 0.298 0.000 1.193 153 N HN 0.218 nan 8.380 nan 0.000 0.500 157 I N 1.970 122.438 120.570 -0.171 0.000 2.342 157 I HA 0.374 4.541 4.170 -0.005 0.000 0.291 157 I C 0.136 176.259 176.117 0.009 0.000 1.010 157 I CA -0.441 60.784 61.300 -0.125 0.000 1.308 157 I CB 0.954 38.770 38.000 -0.306 0.000 1.400 157 I HN 0.347 nan 8.210 nan 0.000 0.488 158 V N 7.437 127.377 119.914 0.043 0.000 2.465 158 V HA 0.446 4.562 4.120 -0.005 0.000 0.279 158 V C 0.314 176.464 176.094 0.093 0.000 1.045 158 V CA -0.563 61.770 62.300 0.055 0.000 0.938 158 V CB 1.464 33.301 31.823 0.023 0.000 0.986 158 V HN 0.609 nan 8.190 nan 0.000 0.467 159 I N 1.068 121.695 120.570 0.096 0.000 2.646 159 I HA 0.769 4.936 4.170 -0.005 0.000 0.299 159 I C -0.256 175.872 176.117 0.018 0.000 1.036 159 I CA -0.957 60.393 61.300 0.084 0.000 1.074 159 I CB 2.087 40.150 38.000 0.105 0.000 1.258 159 I HN 0.628 nan 8.210 nan 0.000 0.430 160 D N 2.668 123.071 120.400 0.006 0.000 2.447 160 D HA 0.108 4.745 4.640 -0.005 0.000 0.265 160 D C 0.514 176.725 176.300 -0.149 0.000 1.250 160 D CA -0.271 53.697 54.000 -0.053 0.000 1.046 160 D CB 0.511 41.309 40.800 -0.004 0.000 1.095 160 D HN 0.635 nan 8.370 nan 0.000 0.555 161 E N -1.616 118.376 120.200 -0.346 0.000 2.401 161 E HA -0.110 4.237 4.350 -0.005 0.000 0.199 161 E C 0.262 176.521 176.600 -0.569 0.000 1.023 161 E CA 1.028 57.113 56.400 -0.525 0.000 0.859 161 E CB -0.493 28.767 29.700 -0.734 0.000 0.780 161 E HN 0.487 nan 8.360 nan 0.000 0.523 162 Y N -1.662 118.630 120.300 -0.014 0.000 2.557 162 Y HA 0.446 4.993 4.550 -0.005 0.000 0.247 162 Y C 1.620 177.503 175.900 -0.029 0.000 1.164 162 Y CA -0.120 57.968 58.100 -0.020 0.000 1.218 162 Y CB 0.828 39.280 38.460 -0.014 0.000 1.210 162 Y HN 0.061 nan 8.280 nan 0.000 0.529 163 G N -0.164 108.665 108.800 0.048 0.000 2.217 163 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.246 163 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.246 163 G C 0.864 175.780 174.900 0.028 0.000 0.990 163 G CA -0.234 44.866 45.100 0.001 0.000 0.627 163 G HN 0.743 nan 8.290 nan 0.000 0.522 164 G N 0.145 108.992 108.800 0.078 0.000 2.559 164 G HA2 0.451 4.408 3.960 -0.005 0.000 0.235 164 G HA3 0.451 4.408 3.960 -0.005 0.000 0.235 164 G C 0.327 175.276 174.900 0.081 0.000 1.266 164 G CA 0.925 46.072 45.100 0.079 0.000 0.847 164 G HN 0.640 nan 8.290 nan 0.000 0.583 165 T N 1.551 116.158 114.554 0.089 0.000 2.779 165 T HA 0.253 4.600 4.350 -0.005 0.000 0.296 165 T C 1.401 176.145 174.700 0.074 0.000 0.938 165 T CA -0.135 62.027 62.100 0.102 0.000 1.119 165 T CB 1.295 70.229 68.868 0.109 0.000 0.891 165 T HN 0.409 nan 8.240 nan 0.000 0.526 166 S N 1.984 117.723 115.700 0.065 0.000 2.483 166 S HA 0.448 4.915 4.470 -0.005 0.000 0.221 166 S C 1.163 175.783 174.600 0.034 0.000 1.030 166 S CA 0.247 58.472 58.200 0.043 0.000 0.925 166 S CB 0.287 63.505 63.200 0.030 0.000 0.795 166 S HN 1.036 nan 8.310 nan 0.000 0.511 167 G N 0.704 109.526 108.800 0.037 0.000 2.336 167 G HA2 0.412 4.369 3.960 -0.005 0.000 0.286 167 G HA3 0.412 4.369 3.960 -0.005 0.000 0.286 167 G C -2.310 172.598 174.900 0.014 0.000 1.269 167 G CA -0.495 44.618 45.100 0.022 0.000 0.873 167 G HN 0.452 nan 8.290 nan 0.000 0.494 168 L N -2.008 119.213 121.223 -0.005 0.000 2.327 168 L HA 1.002 5.339 4.340 -0.005 0.000 0.258 168 L C -0.773 176.094 176.870 -0.004 0.000 1.024 168 L CA -1.409 53.422 54.840 -0.016 0.000 0.825 168 L CB 1.856 43.886 42.059 -0.048 0.000 1.386 168 L HN 1.245 nan 8.230 nan 0.000 0.417 169 V N 0.453 120.384 119.914 0.030 0.000 2.888 169 V HA 0.866 4.983 4.120 -0.005 0.000 0.309 169 V C -0.639 175.538 176.094 0.139 0.000 1.114 169 V CA 0.650 62.995 62.300 0.076 0.000 0.940 169 V CB 2.493 34.369 31.823 0.089 0.000 1.021 169 V HN 1.296 nan 8.190 nan 0.000 0.426 170 T N 2.441 117.051 114.554 0.093 0.000 2.924 170 T HA 0.449 4.796 4.350 -0.005 0.000 0.291 170 T C 0.762 175.491 174.700 0.048 0.000 1.045 170 T CA -0.250 61.849 62.100 -0.000 0.000 1.015 170 T CB 1.564 70.399 68.868 -0.056 0.000 1.103 170 T HN 0.583 nan 8.240 nan 0.000 0.496 171 F N 0.883 120.596 119.950 -0.395 0.000 2.069 171 F HA -0.117 4.406 4.527 -0.006 0.000 0.298 171 F C 2.614 178.389 175.800 -0.042 0.000 1.113 171 F CA 1.827 59.672 58.000 -0.257 0.000 1.214 171 F CB 0.000 38.783 39.000 -0.362 0.000 0.978 171 F HN 0.865 nan 8.300 nan 0.000 0.474 172 E N 0.058 120.394 120.200 0.226 0.000 2.136 172 E HA -0.310 4.037 4.350 -0.005 0.000 0.202 172 E C 1.495 178.166 176.600 0.117 0.000 1.019 172 E CA 2.008 58.473 56.400 0.108 0.000 0.819 172 E CB -0.105 29.599 29.700 0.008 0.000 0.739 172 E HN 0.420 nan 8.360 nan 0.000 0.458 173 D N -0.850 119.612 120.400 0.104 0.000 2.323 173 D HA -0.028 4.609 4.640 -0.005 0.000 0.209 173 D C 1.666 178.027 176.300 0.101 0.000 0.973 173 D CA 0.570 54.618 54.000 0.080 0.000 0.874 173 D CB 0.145 40.973 40.800 0.048 0.000 0.930 173 D HN 0.453 nan 8.370 nan 0.000 0.521 174 I N -2.715 117.940 120.570 0.143 0.000 4.057 174 I HA 0.276 4.442 4.170 -0.005 0.000 0.334 174 I C 0.830 177.029 176.117 0.137 0.000 1.308 174 I CA -0.317 61.055 61.300 0.121 0.000 1.125 174 I CB 0.651 38.712 38.000 0.100 0.000 1.034 174 I HN -0.222 nan 8.210 nan 0.000 0.401 175 I N 0.000 120.688 120.570 0.197 0.000 2.984 175 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 175 I CA 0.000 61.423 61.300 0.205 0.000 1.566 175 I CB 0.000 38.188 38.000 0.313 0.000 1.214 175 I HN 0.000 nan 8.210 nan 0.000 0.494