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 1jwz_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVKY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDSW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.283 175.328 -0.075 0.000 0.993 26 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 26 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 27 P HA -0.160 nan 4.420 nan 0.000 0.216 27 P C 1.185 178.474 177.300 -0.018 0.000 1.150 27 P CA 1.302 64.319 63.100 -0.138 0.000 0.843 27 P CB 0.435 31.991 31.700 -0.239 0.000 0.787 28 E N -1.065 119.223 120.200 0.148 0.000 2.153 28 E HA -0.105 4.250 4.350 0.009 0.000 0.194 28 E C 1.867 178.439 176.600 -0.048 0.000 0.988 28 E CA 1.326 57.702 56.400 -0.040 0.000 0.811 28 E CB -1.101 28.363 29.700 -0.394 0.000 0.746 28 E HN 0.322 nan 8.360 nan 0.000 0.466 29 T N 1.722 116.264 114.554 -0.020 0.000 2.857 29 T HA -0.011 4.344 4.350 0.009 0.000 0.266 29 T C 2.086 176.630 174.700 -0.261 0.000 1.048 29 T CA 0.452 62.477 62.100 -0.125 0.000 1.139 29 T CB -0.109 68.694 68.868 -0.109 0.000 0.874 29 T HN 0.099 nan 8.240 nan 0.000 0.455 30 L N 0.886 121.982 121.223 -0.211 0.000 2.131 30 L HA -0.079 4.267 4.340 0.009 0.000 0.210 30 L C 2.598 179.301 176.870 -0.279 0.000 1.092 30 L CA 0.747 55.422 54.840 -0.275 0.000 0.759 30 L CB -0.669 41.307 42.059 -0.139 0.000 0.903 30 L HN 0.167 nan 8.230 nan 0.000 0.435 31 V N -0.181 119.627 119.914 -0.178 0.000 2.295 31 V HA -0.274 3.852 4.120 0.009 0.000 0.246 31 V C 2.561 178.554 176.094 -0.169 0.000 1.049 31 V CA 1.594 63.806 62.300 -0.146 0.000 1.024 31 V CB -0.440 31.330 31.823 -0.088 0.000 0.648 31 V HN 0.397 nan 8.190 nan 0.000 0.447 32 K N -0.218 120.081 120.400 -0.169 0.000 2.148 32 K HA -0.049 4.276 4.320 0.009 0.000 0.204 32 K C 2.056 178.529 176.600 -0.212 0.000 1.050 32 K CA 0.957 57.150 56.287 -0.158 0.000 0.942 32 K CB -0.694 31.727 32.500 -0.131 0.000 0.724 32 K HN 0.416 nan 8.250 nan 0.000 0.446 33 V N 1.598 121.316 119.914 -0.326 0.000 2.358 33 V HA -0.211 3.915 4.120 0.009 0.000 0.246 33 V C 2.229 178.083 176.094 -0.400 0.000 1.047 33 V CA 1.643 63.707 62.300 -0.393 0.000 1.035 33 V CB -0.337 31.136 31.823 -0.583 0.000 0.658 33 V HN 0.309 nan 8.190 nan 0.000 0.452 34 K N -0.332 119.794 120.400 -0.457 0.000 2.097 34 K HA -0.162 4.164 4.320 0.009 0.000 0.205 34 K C 1.908 178.416 176.600 -0.153 0.000 1.050 34 K CA 1.471 57.557 56.287 -0.335 0.000 0.938 34 K CB -0.265 32.067 32.500 -0.280 0.000 0.718 34 K HN 0.423 nan 8.250 nan 0.000 0.442 35 D N 0.859 121.178 120.400 -0.136 0.000 2.123 35 D HA -0.145 4.500 4.640 0.009 0.000 0.196 35 D C 1.834 178.099 176.300 -0.059 0.000 0.992 35 D CA 1.330 55.283 54.000 -0.078 0.000 0.833 35 D CB -0.179 40.577 40.800 -0.074 0.000 0.954 35 D HN 0.188 nan 8.370 nan 0.000 0.455 36 A N 1.175 123.950 122.820 -0.075 0.000 1.908 36 A HA -0.219 4.106 4.320 0.009 0.000 0.218 36 A C 2.061 179.643 177.584 -0.003 0.000 1.181 36 A CA 1.493 53.507 52.037 -0.039 0.000 0.627 36 A CB -0.493 18.478 19.000 -0.048 0.000 0.818 36 A HN 0.209 nan 8.150 nan 0.000 0.445 37 E N -0.138 120.063 120.200 0.001 0.000 2.058 37 E HA -0.218 4.138 4.350 0.009 0.000 0.194 37 E C 1.536 178.164 176.600 0.047 0.000 0.997 37 E CA 1.425 57.861 56.400 0.060 0.000 0.801 37 E CB -0.306 29.456 29.700 0.103 0.000 0.746 37 E HN 0.572 nan 8.360 nan 0.000 0.450 38 D N 0.589 121.003 120.400 0.023 0.000 2.117 38 D HA -0.130 4.515 4.640 0.009 0.000 0.198 38 D C 2.059 178.369 176.300 0.018 0.000 0.982 38 D CA 0.866 54.879 54.000 0.021 0.000 0.828 38 D CB -0.261 40.544 40.800 0.009 0.000 0.967 38 D HN 0.137 nan 8.370 nan 0.000 0.464 39 Q N -0.137 119.668 119.800 0.008 0.000 2.124 39 Q HA -0.032 4.314 4.340 0.009 0.000 0.202 39 Q C 2.348 178.358 176.000 0.017 0.000 0.977 39 Q CA 0.718 56.526 55.803 0.007 0.000 0.850 39 Q CB 0.015 28.751 28.738 -0.002 0.000 0.901 39 Q HN 0.372 nan 8.270 nan 0.000 0.429 40 L N -1.037 120.202 121.223 0.026 0.000 2.446 40 L HA 0.137 4.483 4.340 0.009 0.000 0.219 40 L C 1.134 178.032 176.870 0.046 0.000 1.116 40 L CA 0.398 55.261 54.840 0.037 0.000 0.844 40 L CB -0.170 41.918 42.059 0.049 0.000 0.970 40 L HN 0.295 nan 8.230 nan 0.000 0.457 41 G N 0.996 109.824 108.800 0.047 0.000 2.273 41 G HA2 -0.137 3.829 3.960 0.009 0.000 0.280 41 G HA3 -0.137 3.829 3.960 0.009 0.000 0.280 41 G C 0.065 175.004 174.900 0.064 0.000 1.047 41 G CA 0.351 45.481 45.100 0.050 0.000 0.869 41 G HN 0.603 nan 8.290 nan 0.000 0.502 42 A N -0.937 121.934 122.820 0.086 0.000 2.587 42 A HA 0.876 5.201 4.320 0.009 0.000 0.293 42 A C 0.112 177.794 177.584 0.164 0.000 1.087 42 A CA -0.728 51.378 52.037 0.115 0.000 0.692 42 A CB 1.110 20.183 19.000 0.121 0.000 1.291 42 A HN 0.472 nan 8.150 nan 0.000 0.407 43 R N -0.059 120.567 120.500 0.210 0.000 2.539 43 R HA 0.529 4.874 4.340 0.009 0.000 0.275 43 R C -1.012 175.558 176.300 0.451 0.000 1.077 43 R CA -0.241 56.045 56.100 0.311 0.000 1.097 43 R CB 1.085 31.540 30.300 0.259 0.000 1.018 43 R HN 0.414 nan 8.270 nan 0.000 0.483 44 V N 1.232 121.416 119.914 0.450 0.000 2.588 44 V HA 0.488 4.613 4.120 0.009 0.000 0.304 44 V C 0.265 176.577 176.094 0.362 0.000 1.042 44 V CA -0.803 61.683 62.300 0.310 0.000 0.877 44 V CB 2.048 33.979 31.823 0.180 0.000 0.996 44 V HN 0.954 nan 8.190 nan 0.000 0.425 45 G N 2.613 111.337 108.800 -0.128 0.000 2.415 45 G HA2 0.639 4.605 3.960 0.009 0.000 0.327 45 G HA3 0.639 4.605 3.960 0.009 0.000 0.327 45 G C -1.864 173.080 174.900 0.074 0.000 1.182 45 G CA -0.443 44.610 45.100 -0.079 0.000 0.924 45 G HN 0.638 nan 8.290 nan 0.000 0.470 46 Y N 1.678 122.031 120.300 0.088 0.000 2.479 46 Y HA 0.711 5.267 4.550 0.011 0.000 0.338 46 Y C -1.307 174.641 175.900 0.081 0.000 1.055 46 Y CA -1.175 56.960 58.100 0.058 0.000 1.023 46 Y CB 1.995 40.507 38.460 0.087 0.000 1.287 46 Y HN 0.629 nan 8.280 nan 0.000 0.447 47 I N 5.422 125.621 120.570 -0.619 0.000 2.775 47 I HA 0.390 4.565 4.170 0.009 0.000 0.295 47 I C -2.027 173.757 176.117 -0.555 0.000 1.287 47 I CA -0.466 60.597 61.300 -0.394 0.000 1.029 47 I CB 2.126 40.049 38.000 -0.128 0.000 1.282 47 I HN 0.803 nan 8.210 nan 0.000 0.426 48 E N 7.838 127.849 120.200 -0.315 0.000 2.256 48 E HA 0.628 4.984 4.350 0.009 0.000 0.268 48 E C -2.078 174.462 176.600 -0.101 0.000 0.877 48 E CA -0.839 55.437 56.400 -0.207 0.000 0.757 48 E CB 2.254 31.879 29.700 -0.125 0.000 1.183 48 E HN 0.528 nan 8.360 nan 0.000 0.418 49 L N 2.178 123.354 121.223 -0.078 0.000 2.342 49 L HA 0.433 4.779 4.340 0.009 0.000 0.271 49 L C -0.374 176.467 176.870 -0.049 0.000 1.008 49 L CA -1.336 53.473 54.840 -0.052 0.000 0.818 49 L CB 1.903 43.941 42.059 -0.035 0.000 1.296 49 L HN 0.707 nan 8.230 nan 0.000 0.427 50 D N 0.823 121.194 120.400 -0.049 0.000 2.390 50 D HA 0.105 4.751 4.640 0.009 0.000 0.249 50 D C 0.672 176.958 176.300 -0.023 0.000 1.144 50 D CA -0.319 53.653 54.000 -0.047 0.000 0.880 50 D CB 1.298 42.070 40.800 -0.047 0.000 1.182 50 D HN 0.365 nan 8.370 nan 0.000 0.451 51 L N 4.211 125.429 121.223 -0.008 0.000 2.093 51 L HA -0.050 4.296 4.340 0.009 0.000 0.208 51 L C 1.453 178.316 176.870 -0.012 0.000 1.085 51 L CA 1.767 56.606 54.840 -0.002 0.000 0.755 51 L CB -0.651 41.412 42.059 0.008 0.000 0.904 51 L HN 0.581 nan 8.230 nan 0.000 0.435 52 N N -1.434 117.256 118.700 -0.017 0.000 2.135 52 N HA -0.145 4.601 4.740 0.009 0.000 0.186 52 N C 1.671 177.170 175.510 -0.018 0.000 1.027 52 N CA 1.342 54.381 53.050 -0.019 0.000 0.849 52 N CB 0.005 38.480 38.487 -0.021 0.000 1.002 52 N HN 0.460 nan 8.380 nan 0.000 0.425 53 S N -0.784 114.904 115.700 -0.020 0.000 2.486 53 S HA 0.215 4.691 4.470 0.009 0.000 0.220 53 S C 1.584 176.173 174.600 -0.018 0.000 1.011 53 S CA 0.612 58.800 58.200 -0.019 0.000 0.921 53 S CB 0.605 63.793 63.200 -0.020 0.000 0.785 53 S HN 0.438 nan 8.310 nan 0.000 0.517 54 G N 1.337 110.126 108.800 -0.019 0.000 2.179 54 G HA2 -0.272 3.693 3.960 0.009 0.000 0.260 54 G HA3 -0.272 3.693 3.960 0.009 0.000 0.260 54 G C -0.028 174.860 174.900 -0.019 0.000 0.977 54 G CA 0.328 45.418 45.100 -0.017 0.000 0.641 54 G HN 0.606 nan 8.290 nan 0.000 0.533 55 K N 0.150 120.537 120.400 -0.021 0.000 2.295 55 K HA 0.480 4.805 4.320 0.009 0.000 0.270 55 K C 0.793 177.379 176.600 -0.024 0.000 1.011 55 K CA -0.462 55.813 56.287 -0.020 0.000 0.953 55 K CB 0.996 33.483 32.500 -0.021 0.000 0.956 55 K HN 0.272 nan 8.250 nan 0.000 0.477 56 I N 4.514 125.074 120.570 -0.017 0.000 2.505 56 I HA -0.094 4.081 4.170 0.009 0.000 0.287 56 I C 1.172 177.281 176.117 -0.012 0.000 1.104 56 I CA 0.156 61.448 61.300 -0.014 0.000 1.387 56 I CB 0.297 38.297 38.000 -0.000 0.000 1.404 56 I HN 0.521 nan 8.210 nan 0.000 0.528 57 L N 4.627 125.838 121.223 -0.020 0.000 2.298 57 L HA 0.201 4.547 4.340 0.009 0.000 0.209 57 L C 0.563 177.447 176.870 0.023 0.000 1.084 57 L CA 0.601 55.429 54.840 -0.019 0.000 0.816 57 L CB -0.043 41.981 42.059 -0.058 0.000 0.967 57 L HN 0.585 nan 8.230 nan 0.000 0.460 58 E N -0.325 119.911 120.200 0.060 0.000 2.390 58 E HA 0.469 4.825 4.350 0.009 0.000 0.280 58 E C -1.316 175.395 176.600 0.185 0.000 0.992 58 E CA -0.494 55.994 56.400 0.146 0.000 0.790 58 E CB 1.910 31.757 29.700 0.245 0.000 1.248 58 E HN 0.030 nan 8.360 nan 0.000 0.447 59 S N 1.724 117.574 115.700 0.251 0.000 2.567 59 S HA 0.809 5.284 4.470 0.009 0.000 0.270 59 S C -1.659 173.174 174.600 0.388 0.000 1.152 59 S CA -0.887 57.480 58.200 0.279 0.000 0.835 59 S CB 0.933 64.216 63.200 0.138 0.000 1.115 59 S HN 0.535 nan 8.310 nan 0.000 0.459 60 F N 1.755 121.827 119.950 0.203 0.000 2.630 60 F HA 0.577 5.111 4.527 0.012 0.000 0.325 60 F C 0.241 176.145 175.800 0.173 0.000 1.184 60 F CA -0.436 57.660 58.000 0.162 0.000 1.011 60 F CB 1.600 40.691 39.000 0.151 0.000 1.268 60 F HN 0.920 nan 8.300 nan 0.000 0.480 61 R N 3.746 124.055 120.500 -0.319 0.000 3.405 61 R HA -0.167 4.179 4.340 0.009 0.000 0.258 61 R C -2.057 174.314 176.300 0.118 0.000 1.030 61 R CA 0.669 56.707 56.100 -0.104 0.000 0.691 61 R CB -1.321 28.992 30.300 0.022 0.000 1.093 61 R HN 0.503 nan 8.270 nan 0.000 0.448 62 P HA -0.180 nan 4.420 nan 0.000 0.219 62 P C 0.428 177.795 177.300 0.112 0.000 1.146 62 P CA 1.388 64.552 63.100 0.108 0.000 0.808 62 P CB 0.222 31.964 31.700 0.070 0.000 0.779 63 E N -0.321 119.926 120.200 0.079 0.000 2.481 63 E HA 0.131 4.486 4.350 0.009 0.000 0.198 63 E C 0.436 177.072 176.600 0.059 0.000 1.027 63 E CA 0.034 56.471 56.400 0.062 0.000 0.900 63 E CB 0.201 29.917 29.700 0.026 0.000 0.993 63 E HN 0.524 nan 8.360 nan 0.000 0.482 64 E N 1.318 121.577 120.200 0.097 0.000 2.349 64 E HA 0.267 4.622 4.350 0.009 0.000 0.265 64 E C 0.073 176.667 176.600 -0.009 0.000 1.064 64 E CA -0.366 56.033 56.400 -0.003 0.000 0.886 64 E CB 1.304 30.963 29.700 -0.068 0.000 1.036 64 E HN -0.124 nan 8.360 nan 0.000 0.413 65 R N 1.575 121.957 120.500 -0.196 0.000 2.410 65 R HA 0.422 4.768 4.340 0.009 0.000 0.288 65 R C -0.804 175.216 176.300 -0.467 0.000 1.051 65 R CA -0.072 55.921 56.100 -0.178 0.000 1.021 65 R CB 0.537 30.756 30.300 -0.135 0.000 1.032 65 R HN 0.336 nan 8.270 nan 0.000 0.481 66 F N 1.742 121.603 119.950 -0.149 0.000 2.613 66 F HA 0.363 4.896 4.527 0.010 0.000 0.310 66 F C -2.123 173.515 175.800 -0.270 0.000 1.085 66 F CA -2.786 55.102 58.000 -0.186 0.000 0.945 66 F CB 1.892 40.748 39.000 -0.240 0.000 1.298 66 F HN 0.318 nan 8.300 nan 0.000 0.455 67 P HA 0.228 nan 4.420 nan 0.000 0.271 67 P C 0.411 177.659 177.300 -0.086 0.000 1.220 67 P CA 0.032 63.121 63.100 -0.018 0.000 0.768 67 P CB 0.601 32.332 31.700 0.052 0.000 0.848 68 M N 2.009 121.571 119.600 -0.063 0.000 2.254 68 M HA -0.069 4.416 4.480 0.009 0.000 0.265 68 M C 0.904 177.341 176.300 0.229 0.000 1.066 68 M CA 1.285 56.603 55.300 0.031 0.000 1.123 68 M CB -0.508 32.169 32.600 0.129 0.000 1.388 68 M HN 0.443 nan 8.290 nan 0.000 0.425 69 M N -1.537 118.183 119.600 0.200 0.000 7.319 69 M HA -0.340 4.145 4.480 0.009 0.000 0.133 69 M C 1.056 177.559 176.300 0.338 0.000 0.480 69 M CA 1.030 56.473 55.300 0.238 0.000 1.311 69 M CB -1.344 31.378 32.600 0.203 0.000 0.421 69 M HN 0.005 nan 8.290 nan 0.000 0.169 70 S N -0.053 115.784 115.700 0.230 0.000 2.528 70 S HA -0.109 4.367 4.470 0.009 0.000 0.244 70 S C 1.573 176.167 174.600 -0.010 0.000 0.982 70 S CA 1.591 59.845 58.200 0.090 0.000 0.953 70 S CB -0.821 62.391 63.200 0.020 0.000 0.754 70 S HN 0.785 nan 8.310 nan 0.000 0.529 71 T N 0.328 114.963 114.554 0.135 0.000 2.977 71 T HA -0.131 4.224 4.350 0.009 0.000 0.271 71 T C 1.519 176.279 174.700 0.099 0.000 1.105 71 T CA 0.951 63.119 62.100 0.114 0.000 1.116 71 T CB -0.853 68.156 68.868 0.235 0.000 0.878 71 T HN 0.616 nan 8.240 nan 0.000 0.509 72 F N 1.814 121.814 119.950 0.085 0.000 2.365 72 F HA 0.262 4.795 4.527 0.009 0.000 0.300 72 F C 1.890 177.709 175.800 0.033 0.000 1.090 72 F CA 0.208 58.243 58.000 0.057 0.000 1.408 72 F CB -0.496 38.522 39.000 0.031 0.000 1.060 72 F HN 0.024 nan 8.300 nan 0.000 0.534 73 K N 0.827 120.697 120.400 -0.884 0.000 2.209 73 K HA -0.073 4.253 4.320 0.009 0.000 0.204 73 K C 2.010 178.443 176.600 -0.279 0.000 1.048 73 K CA 1.240 57.077 56.287 -0.750 0.000 0.940 73 K CB -0.299 31.800 32.500 -0.668 0.000 0.729 73 K HN 0.295 nan 8.250 nan 0.000 0.451 74 V N 1.485 121.320 119.914 -0.131 0.000 2.379 74 V HA -0.189 3.937 4.120 0.009 0.000 0.245 74 V C 2.026 178.147 176.094 0.045 0.000 1.044 74 V CA 1.437 63.731 62.300 -0.010 0.000 1.036 74 V CB -0.327 31.520 31.823 0.039 0.000 0.664 74 V HN 0.277 nan 8.190 nan 0.000 0.453 75 L N -0.582 120.690 121.223 0.082 0.000 2.093 75 L HA -0.164 4.182 4.340 0.009 0.000 0.208 75 L C 2.482 179.407 176.870 0.092 0.000 1.085 75 L CA 1.150 56.083 54.840 0.154 0.000 0.755 75 L CB -0.723 41.468 42.059 0.220 0.000 0.904 75 L HN 0.359 nan 8.230 nan 0.000 0.435 76 L N -0.097 121.162 121.223 0.060 0.000 2.017 76 L HA -0.203 4.143 4.340 0.009 0.000 0.208 76 L C 2.435 179.254 176.870 -0.086 0.000 1.073 76 L CA 1.854 56.696 54.840 0.002 0.000 0.745 76 L CB -0.705 41.370 42.059 0.027 0.000 0.894 76 L HN 0.214 nan 8.230 nan 0.000 0.432 77 c N 0.346 118.906 118.600 -0.066 0.000 2.432 77 c HA 0.061 4.636 4.570 0.009 0.000 0.282 77 c C 2.721 176.831 174.090 0.033 0.000 1.388 77 c CA 0.386 56.699 56.329 -0.026 0.000 1.777 77 c CB -1.934 40.556 42.510 -0.033 0.000 1.882 77 c HN 0.786 nan 8.230 nan 0.000 0.520 78 G N 0.558 109.363 108.800 0.008 0.000 2.402 78 G HA2 -0.019 3.946 3.960 0.009 0.000 0.216 78 G HA3 -0.019 3.946 3.960 0.009 0.000 0.216 78 G C 1.876 176.608 174.900 -0.281 0.000 1.162 78 G CA 0.926 46.034 45.100 0.014 0.000 0.777 78 G HN 0.572 nan 8.290 nan 0.000 0.539 79 A N 0.134 122.554 122.820 -0.668 0.000 1.933 79 A HA 0.089 4.415 4.320 0.009 0.000 0.218 79 A C 2.590 179.879 177.584 -0.491 0.000 1.175 79 A CA 1.759 53.074 52.037 -1.203 0.000 0.628 79 A CB -0.588 17.805 19.000 -1.012 0.000 0.814 79 A HN 0.244 nan 8.150 nan 0.000 0.444 80 V N 0.013 119.777 119.914 -0.249 0.000 2.343 80 V HA -0.238 3.888 4.120 0.009 0.000 0.247 80 V C 2.532 178.602 176.094 -0.040 0.000 1.051 80 V CA 1.922 64.159 62.300 -0.105 0.000 1.036 80 V CB -0.682 31.111 31.823 -0.049 0.000 0.654 80 V HN 0.575 nan 8.190 nan 0.000 0.451 81 L N -0.312 120.910 121.223 -0.001 0.000 2.141 81 L HA -0.143 4.203 4.340 0.009 0.000 0.209 81 L C 2.663 179.543 176.870 0.017 0.000 1.094 81 L CA 1.582 56.447 54.840 0.041 0.000 0.763 81 L CB -0.552 41.550 42.059 0.072 0.000 0.908 81 L HN 0.353 nan 8.230 nan 0.000 0.437 82 S N -0.082 115.608 115.700 -0.016 0.000 2.382 82 S HA -0.158 4.318 4.470 0.009 0.000 0.228 82 S C 2.136 176.757 174.600 0.034 0.000 1.027 82 S CA 1.175 59.405 58.200 0.049 0.000 0.991 82 S CB -0.025 63.251 63.200 0.127 0.000 0.823 82 S HN 0.340 nan 8.310 nan 0.000 0.469 83 R N 0.065 120.559 120.500 -0.010 0.000 2.092 83 R HA -0.000 4.345 4.340 0.009 0.000 0.231 83 R C 2.244 178.554 176.300 0.018 0.000 1.119 83 R CA 1.401 57.505 56.100 0.006 0.000 0.970 83 R CB -0.514 29.778 30.300 -0.014 0.000 0.864 83 R HN 0.298 nan 8.270 nan 0.000 0.440 84 V N 1.592 121.517 119.914 0.018 0.000 2.295 84 V HA -0.252 3.874 4.120 0.009 0.000 0.246 84 V C 1.492 177.601 176.094 0.024 0.000 1.049 84 V CA 1.965 64.280 62.300 0.024 0.000 1.024 84 V CB -0.414 31.429 31.823 0.032 0.000 0.648 84 V HN 0.271 nan 8.190 nan 0.000 0.447 85 D N 0.576 120.992 120.400 0.027 0.000 2.149 85 D HA -0.116 4.529 4.640 0.009 0.000 0.198 85 D C 1.990 178.307 176.300 0.029 0.000 0.990 85 D CA 1.623 55.639 54.000 0.027 0.000 0.839 85 D CB -0.248 40.574 40.800 0.036 0.000 0.948 85 D HN 0.483 nan 8.370 nan 0.000 0.460 86 A N -0.366 122.475 122.820 0.034 0.000 2.238 86 A HA 0.393 4.718 4.320 0.009 0.000 0.208 86 A C 1.708 179.309 177.584 0.027 0.000 1.177 86 A CA 0.988 53.045 52.037 0.034 0.000 0.804 86 A CB -0.271 18.754 19.000 0.042 0.000 0.823 86 A HN 0.240 nan 8.150 nan 0.000 0.482 87 G N -0.877 107.938 108.800 0.024 0.000 2.147 87 G HA2 -0.300 3.666 3.960 0.009 0.000 0.244 87 G HA3 -0.300 3.666 3.960 0.009 0.000 0.244 87 G C 0.446 175.360 174.900 0.022 0.000 1.005 87 G CA 0.610 45.723 45.100 0.021 0.000 0.713 87 G HN 0.619 nan 8.290 nan 0.000 0.515 88 Q N -1.016 118.798 119.800 0.023 0.000 2.282 88 Q HA 0.398 4.744 4.340 0.009 0.000 0.206 88 Q C 0.615 176.627 176.000 0.020 0.000 0.878 88 Q CA 0.756 56.572 55.803 0.023 0.000 0.944 88 Q CB 0.889 29.642 28.738 0.025 0.000 1.100 88 Q HN 0.515 nan 8.270 nan 0.000 0.509 89 E N 0.300 120.512 120.200 0.020 0.000 2.412 89 E HA 0.278 4.634 4.350 0.009 0.000 0.279 89 E C -1.837 174.777 176.600 0.023 0.000 0.984 89 E CA -0.496 55.916 56.400 0.019 0.000 0.788 89 E CB 1.424 31.133 29.700 0.015 0.000 1.277 89 E HN -0.144 nan 8.360 nan 0.000 0.455 90 Q N 2.224 122.039 119.800 0.025 0.000 2.323 90 Q HA 0.452 4.798 4.340 0.009 0.000 0.271 90 Q C 0.305 176.327 176.000 0.036 0.000 1.048 90 Q CA -0.370 55.450 55.803 0.028 0.000 0.792 90 Q CB 1.952 30.704 28.738 0.023 0.000 1.280 90 Q HN 0.632 nan 8.270 nan 0.000 0.441 91 L N 0.562 121.815 121.223 0.050 0.000 2.131 91 L HA -0.086 4.259 4.340 0.009 0.000 0.210 91 L C 1.587 178.490 176.870 0.054 0.000 1.092 91 L CA 1.555 56.441 54.840 0.077 0.000 0.759 91 L CB -0.119 42.002 42.059 0.103 0.000 0.903 91 L HN 0.930 nan 8.230 nan 0.000 0.435 92 G N -0.641 108.181 108.800 0.036 0.000 2.920 92 G HA2 -0.076 3.889 3.960 0.009 0.000 0.208 92 G HA3 -0.076 3.889 3.960 0.009 0.000 0.208 92 G C 0.826 175.733 174.900 0.011 0.000 1.159 92 G CA -0.444 44.670 45.100 0.024 0.000 0.784 92 G HN 0.176 nan 8.290 nan 0.000 0.535 93 R N 0.766 121.273 120.500 0.010 0.000 2.489 93 R HA 0.236 4.582 4.340 0.009 0.000 0.287 93 R C 0.154 176.439 176.300 -0.024 0.000 1.053 93 R CA -0.451 55.650 56.100 0.002 0.000 1.036 93 R CB 0.331 30.636 30.300 0.009 0.000 0.966 93 R HN 0.140 nan 8.270 nan 0.000 0.432 94 R N 5.007 125.480 120.500 -0.044 0.000 2.312 94 R HA 0.301 4.647 4.340 0.009 0.000 0.311 94 R C -0.763 175.431 176.300 -0.178 0.000 1.004 94 R CA -0.437 55.588 56.100 -0.126 0.000 0.902 94 R CB 0.752 30.956 30.300 -0.160 0.000 1.073 94 R HN 0.583 nan 8.270 nan 0.000 0.457 95 I N 4.850 125.313 120.570 -0.178 0.000 2.362 95 I HA 0.271 4.446 4.170 0.009 0.000 0.289 95 I C -0.128 175.933 176.117 -0.093 0.000 0.994 95 I CA -0.802 60.447 61.300 -0.084 0.000 1.158 95 I CB 1.356 39.360 38.000 0.007 0.000 1.315 95 I HN 0.528 nan 8.210 nan 0.000 0.451 96 H N 6.251 125.410 119.070 0.149 0.000 2.479 96 H HA 0.506 5.068 4.556 0.009 0.000 0.335 96 H C -1.041 174.399 175.328 0.187 0.000 1.142 96 H CA -0.185 55.922 56.048 0.097 0.000 1.234 96 H CB 1.847 31.615 29.762 0.011 0.000 1.503 96 H HN 0.534 nan 8.280 nan 0.000 0.510 97 Y N -1.110 119.268 120.300 0.129 0.000 2.744 97 Y HA 0.546 5.102 4.550 0.009 0.000 0.330 97 Y C -0.590 175.346 175.900 0.060 0.000 1.263 97 Y CA -1.204 56.939 58.100 0.072 0.000 1.065 97 Y CB 0.780 39.266 38.460 0.043 0.000 1.306 97 Y HN 0.579 nan 8.280 nan 0.000 0.459 98 S N -0.782 115.010 115.700 0.153 0.000 2.740 98 S HA 0.313 4.788 4.470 0.009 0.000 0.300 98 S C 0.462 175.129 174.600 0.112 0.000 1.147 98 S CA -0.416 57.810 58.200 0.044 0.000 0.871 98 S CB 1.847 65.061 63.200 0.023 0.000 1.173 98 S HN 0.820 nan 8.310 nan 0.000 0.510 99 Q N 1.432 121.263 119.800 0.051 0.000 2.173 99 Q HA -0.202 4.144 4.340 0.009 0.000 0.208 99 Q C 1.750 177.780 176.000 0.051 0.000 0.989 99 Q CA 2.391 58.225 55.803 0.053 0.000 0.872 99 Q CB -0.703 28.047 28.738 0.020 0.000 0.909 99 Q HN 0.781 nan 8.270 nan 0.000 0.420 100 N N -0.437 118.285 118.700 0.036 0.000 2.348 100 N HA -0.156 4.590 4.740 0.009 0.000 0.185 100 N C 0.293 175.811 175.510 0.014 0.000 1.019 100 N CA 1.330 54.389 53.050 0.014 0.000 0.880 100 N CB -0.004 38.483 38.487 0.001 0.000 0.965 100 N HN 0.362 nan 8.380 nan 0.000 0.437 101 D N 0.353 120.788 120.400 0.058 0.000 2.348 101 D HA 0.054 4.700 4.640 0.009 0.000 0.211 101 D C 0.435 176.753 176.300 0.029 0.000 0.998 101 D CA 0.087 54.112 54.000 0.041 0.000 0.873 101 D CB 0.566 41.425 40.800 0.098 0.000 0.925 101 D HN 0.296 nan 8.370 nan 0.000 0.524 102 L N 1.706 122.963 121.223 0.058 0.000 2.367 102 L HA 0.159 4.505 4.340 0.009 0.000 0.275 102 L C 0.433 177.300 176.870 -0.004 0.000 1.129 102 L CA -0.373 54.490 54.840 0.039 0.000 0.839 102 L CB 1.173 43.272 42.059 0.068 0.000 1.133 102 L HN -0.175 nan 8.230 nan 0.000 0.453 103 V N 0.494 120.395 119.914 -0.023 0.000 3.126 103 V HA 0.530 4.656 4.120 0.009 0.000 0.314 103 V C -0.335 175.694 176.094 -0.107 0.000 1.138 103 V CA -1.329 60.932 62.300 -0.065 0.000 1.034 103 V CB 1.722 33.509 31.823 -0.060 0.000 1.075 103 V HN 0.787 nan 8.190 nan 0.000 0.442 104 K N 0.590 120.854 120.400 -0.228 0.000 2.397 104 K HA 0.165 4.491 4.320 0.009 0.000 0.265 104 K C -0.527 175.857 176.600 -0.359 0.000 0.982 104 K CA 0.499 56.565 56.287 -0.368 0.000 0.931 104 K CB -0.348 31.744 32.500 -0.681 0.000 0.943 104 K HN 1.066 nan 8.250 nan 0.000 0.501 105 Y N -1.107 119.209 120.300 0.026 0.000 3.380 105 Y HA -0.203 4.353 4.550 0.010 0.000 0.211 105 Y C -0.742 175.168 175.900 0.016 0.000 1.394 105 Y CA -0.033 58.080 58.100 0.022 0.000 1.479 105 Y CB -2.146 36.330 38.460 0.027 0.000 1.483 105 Y HN 0.608 nan 8.280 nan 0.000 0.566 106 S N 0.411 116.188 115.700 0.128 0.000 2.204 106 S HA 0.145 4.621 4.470 0.009 0.000 0.178 106 S C -1.100 173.543 174.600 0.072 0.000 1.493 106 S CA -0.691 57.554 58.200 0.075 0.000 1.266 106 S CB 0.796 64.022 63.200 0.043 0.000 1.232 106 S HN 0.309 nan 8.310 nan 0.000 0.406 107 P HA -0.082 nan 4.420 nan 0.000 0.218 107 P C 1.208 178.545 177.300 0.061 0.000 1.148 107 P CA 0.946 64.082 63.100 0.059 0.000 0.822 107 P CB 0.143 31.872 31.700 0.048 0.000 0.784 108 V N 0.613 120.570 119.914 0.072 0.000 2.374 108 V HA -0.115 4.011 4.120 0.009 0.000 0.241 108 V C 2.880 179.097 176.094 0.204 0.000 1.034 108 V CA 2.382 64.754 62.300 0.120 0.000 1.037 108 V CB -2.012 29.867 31.823 0.093 0.000 0.682 108 V HN 0.210 nan 8.190 nan 0.000 0.463 109 T N -1.362 113.282 114.554 0.151 0.000 2.881 109 T HA -0.223 4.132 4.350 0.009 0.000 0.270 109 T C 1.574 176.448 174.700 0.289 0.000 1.068 109 T CA 1.608 63.840 62.100 0.219 0.000 1.131 109 T CB -0.440 68.421 68.868 -0.012 0.000 0.871 109 T HN 0.540 nan 8.240 nan 0.000 0.479 110 E N 1.306 121.602 120.200 0.161 0.000 2.204 110 E HA -0.085 4.270 4.350 0.009 0.000 0.195 110 E C 1.765 178.400 176.600 0.059 0.000 0.990 110 E CA 0.825 57.294 56.400 0.114 0.000 0.821 110 E CB -0.034 29.704 29.700 0.064 0.000 0.750 110 E HN 0.604 nan 8.360 nan 0.000 0.477 111 K N -0.073 120.331 120.400 0.008 0.000 2.387 111 K HA 0.081 4.406 4.320 0.009 0.000 0.198 111 K C 0.349 176.707 176.600 -0.403 0.000 1.022 111 K CA 0.151 56.328 56.287 -0.184 0.000 1.128 111 K CB 0.530 32.882 32.500 -0.246 0.000 0.853 111 K HN 0.143 nan 8.250 nan 0.000 0.523 112 H N 0.307 119.426 119.070 0.081 0.000 2.549 112 H HA 0.173 4.734 4.556 0.009 0.000 0.253 112 H C 1.199 176.443 175.328 -0.141 0.000 1.170 112 H CA -0.137 55.934 56.048 0.038 0.000 0.943 112 H CB 0.428 30.265 29.762 0.125 0.000 1.849 112 H HN 0.049 nan 8.280 nan 0.000 0.603 113 L N 0.569 121.720 121.223 -0.120 0.000 2.141 113 L HA -0.134 4.211 4.340 0.009 0.000 0.209 113 L C 2.676 179.423 176.870 -0.205 0.000 1.094 113 L CA 1.910 56.570 54.840 -0.300 0.000 0.763 113 L CB -0.205 41.764 42.059 -0.150 0.000 0.908 113 L HN 0.316 nan 8.230 nan 0.000 0.437 114 T N -3.449 111.052 114.554 -0.089 0.000 2.896 114 T HA -0.108 4.248 4.350 0.009 0.000 0.263 114 T C 1.366 176.078 174.700 0.019 0.000 1.050 114 T CA 1.023 63.098 62.100 -0.042 0.000 1.140 114 T CB -0.176 68.677 68.868 -0.025 0.000 0.877 114 T HN 0.422 nan 8.240 nan 0.000 0.457 115 D N 0.739 121.181 120.400 0.071 0.000 2.407 115 D HA 0.322 4.968 4.640 0.009 0.000 0.208 115 D C 1.284 177.673 176.300 0.148 0.000 1.083 115 D CA 0.431 54.514 54.000 0.138 0.000 0.844 115 D CB -0.403 40.480 40.800 0.139 0.000 0.967 115 D HN 0.720 nan 8.370 nan 0.000 0.506 116 G N 0.368 109.215 108.800 0.079 0.000 2.750 116 G HA2 -0.138 3.828 3.960 0.009 0.000 0.228 116 G HA3 -0.138 3.828 3.960 0.009 0.000 0.228 116 G C -0.701 174.214 174.900 0.024 0.000 1.367 116 G CA -0.030 45.066 45.100 -0.007 0.000 0.871 116 G HN 0.272 nan 8.290 nan 0.000 0.560 117 M N 0.472 120.082 119.600 0.016 0.000 2.433 117 M HA 0.471 4.957 4.480 0.009 0.000 0.290 117 M C 0.563 176.809 176.300 -0.090 0.000 1.173 117 M CA -0.330 54.921 55.300 -0.081 0.000 0.905 117 M CB 2.698 35.254 32.600 -0.073 0.000 1.692 117 M HN 1.118 nan 8.290 nan 0.000 0.462 118 T N -1.159 113.338 114.554 -0.094 0.000 2.828 118 T HA 0.312 4.668 4.350 0.009 0.000 0.290 118 T C 1.108 175.773 174.700 -0.057 0.000 1.019 118 T CA -0.877 61.186 62.100 -0.062 0.000 1.031 118 T CB 0.925 69.774 68.868 -0.031 0.000 1.001 118 T HN 0.411 nan 8.240 nan 0.000 0.531 119 V N 2.234 122.129 119.914 -0.032 0.000 2.332 119 V HA -0.242 3.883 4.120 0.009 0.000 0.248 119 V C 2.999 179.072 176.094 -0.034 0.000 1.055 119 V CA 2.505 64.785 62.300 -0.034 0.000 1.038 119 V CB -1.146 30.678 31.823 0.002 0.000 0.651 119 V HN 0.984 nan 8.190 nan 0.000 0.450 120 R N 0.684 121.217 120.500 0.054 0.000 2.092 120 R HA -0.152 4.193 4.340 0.009 0.000 0.231 120 R C 1.959 178.254 176.300 -0.009 0.000 1.119 120 R CA 1.895 58.099 56.100 0.174 0.000 0.970 120 R CB -0.595 29.891 30.300 0.310 0.000 0.864 120 R HN 0.520 nan 8.270 nan 0.000 0.440 121 E N 1.139 121.311 120.200 -0.046 0.000 2.150 121 E HA -0.098 4.258 4.350 0.009 0.000 0.193 121 E C 2.076 178.560 176.600 -0.192 0.000 0.985 121 E CA 1.120 57.456 56.400 -0.107 0.000 0.814 121 E CB -0.084 29.541 29.700 -0.124 0.000 0.752 121 E HN 0.350 nan 8.360 nan 0.000 0.466 122 L N 0.144 121.247 121.223 -0.200 0.000 2.056 122 L HA -0.190 4.156 4.340 0.009 0.000 0.207 122 L C 2.544 179.202 176.870 -0.354 0.000 1.078 122 L CA 0.672 55.374 54.840 -0.230 0.000 0.749 122 L CB -0.291 41.657 42.059 -0.186 0.000 0.901 122 L HN 0.293 nan 8.230 nan 0.000 0.433 123 c N -1.312 116.969 118.600 -0.532 0.000 2.440 123 c HA -0.152 4.424 4.570 0.009 0.000 0.278 123 c C 3.358 176.809 174.090 -1.066 0.000 1.295 123 c CA 1.292 57.079 56.329 -0.903 0.000 1.738 123 c CB -0.469 41.125 42.510 -1.526 0.000 1.987 123 c HN 0.581 nan 8.230 nan 0.000 0.492 124 S N 0.622 115.717 115.700 -1.007 0.000 2.359 124 S HA -0.145 4.330 4.470 0.009 0.000 0.224 124 S C 2.021 176.417 174.600 -0.341 0.000 1.035 124 S CA 1.803 59.608 58.200 -0.659 0.000 1.018 124 S CB -0.296 62.759 63.200 -0.241 0.000 0.876 124 S HN 0.617 nan 8.310 nan 0.000 0.448 125 A N 1.258 123.916 122.820 -0.270 0.000 1.898 125 A HA 0.270 4.596 4.320 0.009 0.000 0.216 125 A C 2.480 179.959 177.584 -0.175 0.000 1.181 125 A CA 1.773 53.711 52.037 -0.165 0.000 0.620 125 A CB -1.380 17.549 19.000 -0.117 0.000 0.819 125 A HN 0.779 nan 8.150 nan 0.000 0.442 126 A N -0.319 122.357 122.820 -0.239 0.000 1.933 126 A HA -0.038 4.288 4.320 0.009 0.000 0.218 126 A C 2.119 179.570 177.584 -0.222 0.000 1.175 126 A CA 1.575 53.478 52.037 -0.224 0.000 0.628 126 A CB -0.485 18.355 19.000 -0.267 0.000 0.814 126 A HN 0.501 nan 8.150 nan 0.000 0.444 127 I N -0.515 119.903 120.570 -0.252 0.000 2.296 127 I HA -0.140 4.036 4.170 0.009 0.000 0.242 127 I C 2.787 178.840 176.117 -0.106 0.000 1.087 127 I CA 1.675 62.871 61.300 -0.172 0.000 1.393 127 I CB -0.376 37.539 38.000 -0.142 0.000 1.093 127 I HN 0.494 nan 8.210 nan 0.000 0.421 128 T N -1.699 112.795 114.554 -0.100 0.000 3.023 128 T HA 0.013 4.369 4.350 0.009 0.000 0.266 128 T C 1.433 176.104 174.700 -0.048 0.000 1.093 128 T CA 0.734 62.803 62.100 -0.051 0.000 1.129 128 T CB 0.167 69.020 68.868 -0.024 0.000 0.899 128 T HN 0.058 nan 8.240 nan 0.000 0.491 129 M N 0.385 119.950 119.600 -0.059 0.000 2.347 129 M HA 0.436 4.922 4.480 0.009 0.000 0.324 129 M C 1.009 177.286 176.300 -0.038 0.000 1.028 129 M CA -0.072 55.205 55.300 -0.038 0.000 0.988 129 M CB -0.083 32.504 32.600 -0.022 0.000 1.528 129 M HN 0.354 nan 8.290 nan 0.000 0.550 130 S N 2.453 118.115 115.700 -0.062 0.000 3.533 130 S HA -0.146 4.329 4.470 0.009 0.000 0.347 130 S C 0.195 174.781 174.600 -0.022 0.000 1.101 130 S CA 0.516 58.680 58.200 -0.061 0.000 1.009 130 S CB -1.257 61.919 63.200 -0.040 0.000 0.916 130 S HN 0.647 nan 8.310 nan 0.000 0.496 131 D N 0.848 121.227 120.400 -0.036 0.000 2.426 131 D HA 0.043 4.689 4.640 0.009 0.000 0.261 131 D C 1.314 177.614 176.300 0.001 0.000 1.245 131 D CA 0.032 54.029 54.000 -0.006 0.000 0.917 131 D CB 0.309 41.088 40.800 -0.035 0.000 1.123 131 D HN 0.368 nan 8.370 nan 0.000 0.508 132 N N 2.230 120.968 118.700 0.063 0.000 2.084 132 N HA -0.124 4.621 4.740 0.009 0.000 0.190 132 N C 1.570 177.110 175.510 0.050 0.000 1.030 132 N CA 1.166 54.266 53.050 0.084 0.000 0.849 132 N CB -0.235 38.317 38.487 0.108 0.000 1.012 132 N HN 0.423 nan 8.380 nan 0.000 0.423 133 T N 0.892 115.448 114.554 0.003 0.000 2.833 133 T HA -0.023 4.333 4.350 0.009 0.000 0.269 133 T C 1.888 176.526 174.700 -0.103 0.000 1.054 133 T CA 1.160 63.231 62.100 -0.048 0.000 1.135 133 T CB -0.278 68.538 68.868 -0.087 0.000 0.869 133 T HN 0.327 nan 8.240 nan 0.000 0.466 134 A N 1.481 124.232 122.820 -0.113 0.000 1.902 134 A HA 0.112 4.437 4.320 0.009 0.000 0.217 134 A C 2.642 180.167 177.584 -0.097 0.000 1.181 134 A CA 1.861 53.809 52.037 -0.149 0.000 0.623 134 A CB -1.100 17.811 19.000 -0.149 0.000 0.818 134 A HN 0.506 nan 8.150 nan 0.000 0.443 135 A N 0.158 122.949 122.820 -0.048 0.000 1.902 135 A HA -0.197 4.128 4.320 0.009 0.000 0.217 135 A C 1.935 179.590 177.584 0.118 0.000 1.181 135 A CA 1.873 53.914 52.037 0.007 0.000 0.623 135 A CB -0.646 18.377 19.000 0.039 0.000 0.818 135 A HN 0.532 nan 8.150 nan 0.000 0.443 136 N N 0.175 118.978 118.700 0.170 0.000 2.120 136 N HA -0.086 4.659 4.740 0.009 0.000 0.188 136 N C 1.617 177.281 175.510 0.256 0.000 1.024 136 N CA 1.315 54.560 53.050 0.324 0.000 0.852 136 N CB -0.517 38.144 38.487 0.290 0.000 1.003 136 N HN 0.514 nan 8.380 nan 0.000 0.424 137 L N 0.303 121.565 121.223 0.066 0.000 2.083 137 L HA -0.091 4.255 4.340 0.009 0.000 0.209 137 L C 2.097 178.990 176.870 0.038 0.000 1.083 137 L CA 0.740 55.588 54.840 0.014 0.000 0.752 137 L CB -0.364 41.615 42.059 -0.133 0.000 0.899 137 L HN 0.128 nan 8.230 nan 0.000 0.433 138 L N -0.796 120.432 121.223 0.008 0.000 2.093 138 L HA -0.199 4.147 4.340 0.009 0.000 0.208 138 L C 2.472 179.356 176.870 0.022 0.000 1.085 138 L CA 0.947 55.780 54.840 -0.012 0.000 0.755 138 L CB -0.367 41.653 42.059 -0.064 0.000 0.904 138 L HN 0.227 nan 8.230 nan 0.000 0.435 139 L N -0.721 120.537 121.223 0.059 0.000 2.042 139 L HA -0.221 4.124 4.340 0.009 0.000 0.210 139 L C 2.599 179.514 176.870 0.076 0.000 1.076 139 L CA 1.490 56.317 54.840 -0.023 0.000 0.749 139 L CB -0.707 41.208 42.059 -0.242 0.000 0.893 139 L HN 0.255 nan 8.230 nan 0.000 0.432 140 T N -1.426 113.288 114.554 0.267 0.000 2.788 140 T HA -0.187 4.169 4.350 0.009 0.000 0.268 140 T C 1.913 176.695 174.700 0.135 0.000 1.044 140 T CA 1.814 64.085 62.100 0.285 0.000 1.139 140 T CB -0.365 68.645 68.868 0.236 0.000 0.867 140 T HN 0.594 nan 8.240 nan 0.000 0.454 141 T N 1.495 116.097 114.554 0.080 0.000 2.881 141 T HA -0.050 4.305 4.350 0.009 0.000 0.270 141 T C 1.886 176.604 174.700 0.030 0.000 1.068 141 T CA 1.167 63.293 62.100 0.044 0.000 1.131 141 T CB -0.733 68.145 68.868 0.017 0.000 0.871 141 T HN 0.687 nan 8.240 nan 0.000 0.479 142 I N -2.866 117.714 120.570 0.017 0.000 3.883 142 I HA 0.635 4.811 4.170 0.009 0.000 0.326 142 I C 1.552 177.679 176.117 0.017 0.000 1.283 142 I CA 0.093 61.393 61.300 -0.000 0.000 1.161 142 I CB -0.114 37.860 38.000 -0.043 0.000 1.012 142 I HN 0.377 nan 8.210 nan 0.000 0.421 143 G N 0.778 109.605 108.800 0.045 0.000 2.168 143 G HA2 0.131 4.096 3.960 0.009 0.000 0.197 143 G HA3 0.131 4.096 3.960 0.009 0.000 0.197 143 G C 0.588 175.519 174.900 0.052 0.000 0.997 143 G CA -0.305 44.833 45.100 0.063 0.000 0.658 143 G HN 1.508 nan 8.290 nan 0.000 0.513 144 G N -1.198 107.579 108.800 -0.038 0.000 2.603 144 G HA2 0.257 4.223 3.960 0.009 0.000 0.686 144 G HA3 0.257 4.223 3.960 0.009 0.000 0.686 144 G C -1.116 173.533 174.900 -0.418 0.000 1.286 144 G CA 0.152 45.073 45.100 -0.298 0.000 0.871 144 G HN 0.457 nan 8.290 nan 0.000 0.568 145 P HA -0.117 nan 4.420 nan 0.000 0.216 145 P C 1.962 179.117 177.300 -0.242 0.000 1.150 145 P CA 2.352 65.157 63.100 -0.490 0.000 0.843 145 P CB -0.069 31.280 31.700 -0.585 0.000 0.787 146 K N -0.421 119.878 120.400 -0.169 0.000 2.147 146 K HA -0.153 4.173 4.320 0.009 0.000 0.205 146 K C 1.559 178.135 176.600 -0.040 0.000 1.049 146 K CA 1.360 57.599 56.287 -0.081 0.000 0.936 146 K CB -0.594 31.881 32.500 -0.042 0.000 0.722 146 K HN 0.039 nan 8.250 nan 0.000 0.446 147 E N 0.856 121.033 120.200 -0.039 0.000 2.299 147 E HA -0.066 4.289 4.350 0.009 0.000 0.193 147 E C 1.894 178.527 176.600 0.055 0.000 0.998 147 E CA 0.400 56.809 56.400 0.016 0.000 0.851 147 E CB -0.106 29.602 29.700 0.012 0.000 0.795 147 E HN 0.284 nan 8.360 nan 0.000 0.492 148 L N 1.009 122.234 121.223 0.004 0.000 2.072 148 L HA -0.043 4.303 4.340 0.009 0.000 0.205 148 L C 1.989 178.944 176.870 0.142 0.000 1.079 148 L CA 1.768 56.651 54.840 0.073 0.000 0.752 148 L CB -0.861 41.201 42.059 0.006 0.000 0.906 148 L HN -0.050 nan 8.230 nan 0.000 0.436 149 T N 0.028 114.614 114.554 0.052 0.000 2.788 149 T HA -0.106 4.249 4.350 0.009 0.000 0.268 149 T C 1.901 176.665 174.700 0.107 0.000 1.044 149 T CA 1.217 63.353 62.100 0.060 0.000 1.139 149 T CB -0.430 68.435 68.868 -0.004 0.000 0.867 149 T HN 0.519 nan 8.240 nan 0.000 0.454 150 A N 1.074 123.956 122.820 0.103 0.000 1.898 150 A HA 0.002 4.327 4.320 0.009 0.000 0.216 150 A C 1.980 179.671 177.584 0.179 0.000 1.181 150 A CA 1.205 53.319 52.037 0.128 0.000 0.620 150 A CB -0.924 18.133 19.000 0.094 0.000 0.819 150 A HN 0.499 nan 8.150 nan 0.000 0.442 151 F N 0.790 120.772 119.950 0.054 0.000 2.095 151 F HA -0.167 4.365 4.527 0.009 0.000 0.298 151 F C 1.832 177.661 175.800 0.048 0.000 1.104 151 F CA 1.814 59.842 58.000 0.048 0.000 1.232 151 F CB -0.328 38.693 39.000 0.035 0.000 0.987 151 F HN 0.147 nan 8.300 nan 0.000 0.475 152 L N -0.619 120.590 121.223 -0.024 0.000 2.027 152 L HA -0.229 4.117 4.340 0.009 0.000 0.206 152 L C 2.563 179.340 176.870 -0.156 0.000 1.074 152 L CA 1.797 56.551 54.840 -0.143 0.000 0.745 152 L CB -1.171 40.912 42.059 0.039 0.000 0.898 152 L HN 0.211 nan 8.230 nan 0.000 0.433 153 H N 0.653 119.669 119.070 -0.089 0.000 2.352 153 H HA -0.159 4.403 4.556 0.009 0.000 0.299 153 H C 1.998 177.292 175.328 -0.058 0.000 1.097 153 H CA 1.877 57.915 56.048 -0.017 0.000 1.311 153 H CB 0.069 29.890 29.762 0.097 0.000 1.377 153 H HN 0.228 nan 8.280 nan 0.000 0.504 154 N N 0.131 118.802 118.700 -0.049 0.000 2.520 154 N HA -0.080 4.665 4.740 0.009 0.000 0.185 154 N C 1.024 176.398 175.510 -0.225 0.000 1.068 154 N CA 1.252 54.239 53.050 -0.105 0.000 0.911 154 N CB -0.101 38.365 38.487 -0.034 0.000 0.961 154 N HN 0.646 nan 8.380 nan 0.000 0.446 155 M N -3.592 115.799 119.600 -0.347 0.000 2.475 155 M HA 0.506 4.991 4.480 0.009 0.000 0.283 155 M C 0.882 177.000 176.300 -0.303 0.000 1.165 155 M CA -0.193 54.907 55.300 -0.333 0.000 0.976 155 M CB 0.530 32.859 32.600 -0.452 0.000 1.428 155 M HN -0.071 nan 8.290 nan 0.000 0.495 156 G N -0.159 108.403 108.800 -0.396 0.000 2.157 156 G HA2 -0.234 3.732 3.960 0.009 0.000 0.239 156 G HA3 -0.234 3.732 3.960 0.009 0.000 0.239 156 G C -0.488 173.999 174.900 -0.689 0.000 0.982 156 G CA 0.102 44.896 45.100 -0.509 0.000 0.650 156 G HN 0.588 nan 8.290 nan 0.000 0.527 157 D N 0.391 120.446 120.400 -0.575 0.000 2.443 157 D HA 0.427 5.073 4.640 0.009 0.000 0.221 157 D C 0.902 176.988 176.300 -0.357 0.000 1.097 157 D CA -0.603 53.175 54.000 -0.371 0.000 0.865 157 D CB 0.056 40.752 40.800 -0.173 0.000 1.034 157 D HN 0.354 nan 8.370 nan 0.000 0.511 158 H N 2.469 121.535 119.070 -0.007 0.000 2.517 158 H HA 0.146 4.707 4.556 0.009 0.000 0.282 158 H C 1.280 176.645 175.328 0.062 0.000 1.023 158 H CA 0.041 56.134 56.048 0.075 0.000 1.169 158 H CB 0.773 30.570 29.762 0.058 0.000 1.454 158 H HN 0.238 nan 8.280 nan 0.000 0.556 159 V N 0.182 120.149 119.914 0.088 0.000 2.743 159 V HA -0.025 4.101 4.120 0.009 0.000 0.237 159 V C 0.930 177.052 176.094 0.046 0.000 1.113 159 V CA 0.753 63.092 62.300 0.064 0.000 1.141 159 V CB 0.087 31.937 31.823 0.044 0.000 0.873 159 V HN 0.219 nan 8.190 nan 0.000 0.486 160 T N 4.424 119.000 114.554 0.038 0.000 2.902 160 T HA 0.324 4.679 4.350 0.009 0.000 0.301 160 T C -0.046 174.675 174.700 0.035 0.000 1.012 160 T CA 0.203 62.325 62.100 0.038 0.000 1.151 160 T CB -0.107 68.794 68.868 0.055 0.000 0.946 160 T HN 0.601 nan 8.240 nan 0.000 0.542 161 R N 2.087 122.593 120.500 0.009 0.000 2.564 161 R HA 0.662 5.008 4.340 0.009 0.000 0.284 161 R C -1.847 174.413 176.300 -0.067 0.000 1.031 161 R CA -1.122 54.969 56.100 -0.016 0.000 0.904 161 R CB 0.968 31.256 30.300 -0.019 0.000 1.199 161 R HN 0.426 nan 8.270 nan 0.000 0.443 162 L N 2.399 123.556 121.223 -0.111 0.000 2.287 162 L HA 0.434 4.780 4.340 0.009 0.000 0.287 162 L C -0.788 175.949 176.870 -0.222 0.000 1.022 162 L CA 0.239 54.936 54.840 -0.238 0.000 0.814 162 L CB 1.755 43.593 42.059 -0.368 0.000 1.217 162 L HN 0.822 nan 8.230 nan 0.000 0.420 163 D N 0.848 121.122 120.400 -0.209 0.000 2.454 163 D HA 0.186 4.832 4.640 0.009 0.000 0.214 163 D C -0.231 175.970 176.300 -0.166 0.000 1.088 163 D CA 0.212 54.118 54.000 -0.156 0.000 0.855 163 D CB 0.661 41.407 40.800 -0.091 0.000 1.025 163 D HN 0.493 nan 8.370 nan 0.000 0.502 164 S N -0.516 115.054 115.700 -0.217 0.000 2.677 164 S HA 0.561 5.037 4.470 0.009 0.000 0.304 164 S C -1.083 173.378 174.600 -0.232 0.000 1.108 164 S CA -0.946 57.174 58.200 -0.132 0.000 0.944 164 S CB 1.217 64.391 63.200 -0.044 0.000 1.127 164 S HN 0.094 nan 8.310 nan 0.000 0.511 165 W N 1.208 122.455 121.300 -0.088 0.000 2.415 165 W HA 0.464 5.130 4.660 0.009 0.000 0.355 165 W C 0.587 177.092 176.519 -0.023 0.000 1.161 165 W CA -0.643 56.668 57.345 -0.058 0.000 1.315 165 W CB 0.358 29.802 29.460 -0.027 0.000 1.261 165 W HN 0.428 nan 8.180 nan 0.000 0.636 166 E N 2.471 122.847 120.200 0.293 0.000 2.373 166 E HA 0.095 4.450 4.350 0.009 0.000 0.263 166 E C -1.795 174.895 176.600 0.149 0.000 1.073 166 E CA -1.308 55.221 56.400 0.215 0.000 0.894 166 E CB 0.796 30.644 29.700 0.246 0.000 1.008 166 E HN 0.107 nan 8.360 nan 0.000 0.420 167 P HA 0.225 nan 4.420 nan 0.000 0.228 167 P C -0.353 176.993 177.300 0.077 0.000 1.873 167 P CA -0.037 63.105 63.100 0.069 0.000 1.033 167 P CB 0.370 32.030 31.700 -0.068 0.000 1.707 168 E N 0.081 120.335 120.200 0.090 0.000 2.569 168 E HA 0.169 4.524 4.350 0.009 0.000 0.205 168 E C 0.384 177.016 176.600 0.053 0.000 1.006 168 E CA -0.614 55.828 56.400 0.070 0.000 0.985 168 E CB 0.268 30.012 29.700 0.072 0.000 1.060 168 E HN 0.275 nan 8.360 nan 0.000 0.460 169 L N 1.915 123.171 121.223 0.054 0.000 2.485 169 L HA -0.007 4.338 4.340 0.009 0.000 0.275 169 L C 0.802 177.688 176.870 0.027 0.000 1.207 169 L CA 0.252 55.101 54.840 0.016 0.000 0.855 169 L CB -0.103 41.969 42.059 0.023 0.000 1.114 169 L HN 0.006 nan 8.230 nan 0.000 0.485 170 N N 1.408 120.110 118.700 0.003 0.000 2.482 170 N HA 0.049 4.795 4.740 0.009 0.000 0.260 170 N C 0.344 175.864 175.510 0.017 0.000 1.236 170 N CA 0.438 53.492 53.050 0.007 0.000 0.938 170 N CB 0.669 39.150 38.487 -0.010 0.000 1.128 170 N HN 0.679 nan 8.380 nan 0.000 0.448 171 E N 0.596 120.808 120.200 0.020 0.000 2.665 171 E HA 0.200 4.555 4.350 0.009 0.000 0.225 171 E C -0.441 176.167 176.600 0.013 0.000 0.922 171 E CA -0.182 56.234 56.400 0.028 0.000 1.242 171 E CB 0.374 30.103 29.700 0.047 0.000 1.197 171 E HN 0.657 nan 8.360 nan 0.000 0.581 172 A N 2.394 125.216 122.820 0.004 0.000 2.900 172 A HA 0.178 4.503 4.320 0.009 0.000 0.246 172 A C 0.718 178.290 177.584 -0.021 0.000 1.725 172 A CA -0.144 51.890 52.037 -0.004 0.000 1.400 172 A CB -1.492 17.507 19.000 -0.002 0.000 0.973 172 A HN 0.325 nan 8.150 nan 0.000 0.635 173 I N -2.844 117.706 120.570 -0.034 0.000 2.886 173 I HA 0.373 4.548 4.170 0.009 0.000 0.299 173 I C -1.296 174.786 176.117 -0.058 0.000 1.044 173 I CA -2.020 59.245 61.300 -0.060 0.000 1.310 173 I CB 0.593 38.531 38.000 -0.103 0.000 1.441 173 I HN 0.082 nan 8.210 nan 0.000 0.578 174 P HA 0.094 nan 4.420 nan 0.000 0.251 174 P C 0.383 177.651 177.300 -0.054 0.000 1.223 174 P CA 0.521 63.575 63.100 -0.077 0.000 0.796 174 P CB 0.017 31.667 31.700 -0.085 0.000 1.068 175 N N 0.541 119.217 118.700 -0.040 0.000 2.104 175 N HA -0.119 4.626 4.740 0.009 0.000 0.190 175 N C 0.687 176.180 175.510 -0.029 0.000 1.024 175 N CA 1.262 54.294 53.050 -0.030 0.000 0.853 175 N CB -0.562 37.912 38.487 -0.022 0.000 1.008 175 N HN 0.164 nan 8.380 nan 0.000 0.424 176 D N 0.002 120.384 120.400 -0.030 0.000 2.425 176 D HA 0.154 4.800 4.640 0.009 0.000 0.240 176 D C -0.468 175.811 176.300 -0.035 0.000 1.080 176 D CA -0.272 53.712 54.000 -0.028 0.000 0.836 176 D CB 0.934 41.721 40.800 -0.020 0.000 1.125 176 D HN 0.116 nan 8.370 nan 0.000 0.525 177 E N 2.117 122.296 120.200 -0.036 0.000 2.465 177 E HA 0.090 4.446 4.350 0.009 0.000 0.191 177 E C 0.224 176.800 176.600 -0.039 0.000 1.053 177 E CA -0.176 56.200 56.400 -0.041 0.000 0.869 177 E CB 0.608 30.285 29.700 -0.037 0.000 0.977 177 E HN 0.195 nan 8.360 nan 0.000 0.483 178 R N 1.865 122.343 120.500 -0.037 0.000 2.623 178 R HA -0.037 4.308 4.340 0.009 0.000 0.271 178 R C -0.107 176.162 176.300 -0.052 0.000 1.043 178 R CA 0.320 56.393 56.100 -0.044 0.000 1.083 178 R CB 0.203 30.479 30.300 -0.039 0.000 0.974 178 R HN 0.099 nan 8.270 nan 0.000 0.436 179 D N 0.109 120.466 120.400 -0.072 0.000 2.772 179 D HA -0.157 4.488 4.640 0.009 0.000 0.233 179 D C -0.088 176.179 176.300 -0.054 0.000 1.143 179 D CA 1.764 55.714 54.000 -0.083 0.000 0.700 179 D CB -1.185 39.563 40.800 -0.087 0.000 1.076 179 D HN 0.741 nan 8.370 nan 0.000 0.430 180 T N -4.059 110.465 114.554 -0.050 0.000 2.927 180 T HA 0.764 5.119 4.350 0.009 0.000 0.286 180 T C 0.181 174.853 174.700 -0.047 0.000 1.040 180 T CA -0.327 61.737 62.100 -0.059 0.000 1.010 180 T CB 3.473 72.305 68.868 -0.059 0.000 1.177 180 T HN 0.059 nan 8.240 nan 0.000 0.546 181 T N -0.374 114.138 114.554 -0.070 0.000 2.645 181 T HA 0.731 5.087 4.350 0.009 0.000 0.300 181 T C -1.305 173.402 174.700 0.011 0.000 1.210 181 T CA -0.156 61.931 62.100 -0.020 0.000 1.034 181 T CB 1.294 70.164 68.868 0.003 0.000 1.537 181 T HN 1.284 nan 8.240 nan 0.000 0.492 182 T N -0.287 114.315 114.554 0.081 0.000 2.916 182 T HA 0.617 4.972 4.350 0.009 0.000 0.292 182 T C -2.333 172.492 174.700 0.209 0.000 1.055 182 T CA -1.701 60.501 62.100 0.169 0.000 1.009 182 T CB 1.494 70.439 68.868 0.127 0.000 1.118 182 T HN 0.270 nan 8.240 nan 0.000 0.497 183 P HA -0.077 nan 4.420 nan 0.000 0.215 183 P C 1.714 179.083 177.300 0.115 0.000 1.157 183 P CA 1.846 65.068 63.100 0.204 0.000 0.874 183 P CB -0.241 31.538 31.700 0.131 0.000 0.790 184 A N -0.269 122.607 122.820 0.092 0.000 1.902 184 A HA -0.137 4.188 4.320 0.009 0.000 0.217 184 A C 2.312 179.925 177.584 0.048 0.000 1.181 184 A CA 2.220 54.288 52.037 0.053 0.000 0.623 184 A CB -1.618 17.409 19.000 0.045 0.000 0.818 184 A HN 0.197 nan 8.150 nan 0.000 0.443 185 A N -1.014 121.843 122.820 0.062 0.000 1.873 185 A HA -0.071 4.254 4.320 0.009 0.000 0.215 185 A C 2.191 179.809 177.584 0.057 0.000 1.186 185 A CA 2.245 54.308 52.037 0.043 0.000 0.616 185 A CB -0.511 18.515 19.000 0.043 0.000 0.823 185 A HN 0.577 nan 8.150 nan 0.000 0.442 186 M N 0.489 120.151 119.600 0.103 0.000 2.117 186 M HA -0.029 4.457 4.480 0.009 0.000 0.262 186 M C 2.111 178.460 176.300 0.082 0.000 1.065 186 M CA 1.843 57.219 55.300 0.128 0.000 1.114 186 M CB -0.737 32.010 32.600 0.244 0.000 1.361 186 M HN 0.355 nan 8.290 nan 0.000 0.408 187 A N -1.207 121.647 122.820 0.056 0.000 1.902 187 A HA -0.140 4.185 4.320 0.009 0.000 0.217 187 A C 2.217 179.811 177.584 0.016 0.000 1.181 187 A CA 2.291 54.339 52.037 0.019 0.000 0.623 187 A CB -1.416 17.576 19.000 -0.014 0.000 0.818 187 A HN 0.580 nan 8.150 nan 0.000 0.443 188 T N -0.396 114.166 114.554 0.013 0.000 2.708 188 T HA -0.115 4.241 4.350 0.009 0.000 0.266 188 T C 2.029 176.729 174.700 -0.000 0.000 1.037 188 T CA 1.965 64.064 62.100 -0.001 0.000 1.146 188 T CB -0.501 68.361 68.868 -0.010 0.000 0.865 188 T HN 0.536 nan 8.240 nan 0.000 0.435 189 T N 2.233 116.792 114.554 0.009 0.000 2.777 189 T HA -0.009 4.346 4.350 0.009 0.000 0.266 189 T C 1.899 176.625 174.700 0.042 0.000 1.040 189 T CA 0.779 62.887 62.100 0.013 0.000 1.141 189 T CB -0.446 68.437 68.868 0.025 0.000 0.868 189 T HN 0.113 nan 8.240 nan 0.000 0.444 190 L N 1.561 122.817 121.223 0.056 0.000 2.042 190 L HA -0.018 4.328 4.340 0.009 0.000 0.210 190 L C 2.476 179.377 176.870 0.051 0.000 1.076 190 L CA 1.824 56.703 54.840 0.066 0.000 0.749 190 L CB -0.551 41.545 42.059 0.062 0.000 0.893 190 L HN 0.084 nan 8.230 nan 0.000 0.432 191 R N -0.414 120.105 120.500 0.033 0.000 2.096 191 R HA -0.175 4.171 4.340 0.009 0.000 0.235 191 R C 2.228 178.540 176.300 0.020 0.000 1.127 191 R CA 1.646 57.760 56.100 0.023 0.000 0.968 191 R CB -0.156 30.150 30.300 0.009 0.000 0.861 191 R HN 0.365 nan 8.270 nan 0.000 0.440 192 K N 0.130 120.538 120.400 0.014 0.000 2.283 192 K HA -0.069 4.257 4.320 0.009 0.000 0.202 192 K C 1.835 178.454 176.600 0.032 0.000 1.048 192 K CA 0.849 57.141 56.287 0.007 0.000 0.948 192 K CB 0.096 32.585 32.500 -0.019 0.000 0.742 192 K HN 0.294 nan 8.250 nan 0.000 0.458 193 L N 0.214 121.472 121.223 0.059 0.000 2.375 193 L HA 0.010 4.356 4.340 0.009 0.000 0.215 193 L C 1.761 178.672 176.870 0.068 0.000 1.108 193 L CA 0.439 55.334 54.840 0.091 0.000 0.830 193 L CB 0.073 42.211 42.059 0.131 0.000 0.959 193 L HN 0.123 nan 8.230 nan 0.000 0.457 194 L N -1.121 120.133 121.223 0.051 0.000 2.556 194 L HA 0.140 4.485 4.340 0.009 0.000 0.226 194 L C 0.980 177.859 176.870 0.016 0.000 1.089 194 L CA 0.187 55.050 54.840 0.038 0.000 0.864 194 L CB 0.089 42.176 42.059 0.047 0.000 1.067 194 L HN 0.303 nan 8.230 nan 0.000 0.477 195 T N -3.379 111.183 114.554 0.013 0.000 2.864 195 T HA 0.741 5.097 4.350 0.009 0.000 0.289 195 T C 0.305 175.006 174.700 0.001 0.000 1.082 195 T CA -0.073 62.027 62.100 -0.000 0.000 1.009 195 T CB 2.359 71.225 68.868 -0.005 0.000 1.234 195 T HN 0.256 nan 8.240 nan 0.000 0.526 196 G N 0.901 109.698 108.800 -0.006 0.000 2.593 196 G HA2 -0.127 3.839 3.960 0.009 0.000 0.237 196 G HA3 -0.127 3.839 3.960 0.009 0.000 0.237 196 G C -0.012 174.887 174.900 -0.001 0.000 1.312 196 G CA 0.300 45.397 45.100 -0.005 0.000 0.896 196 G HN 0.854 nan 8.290 nan 0.000 0.574 197 E N -0.292 119.907 120.200 -0.000 0.000 2.538 197 E HA 0.193 4.548 4.350 0.009 0.000 0.207 197 E C 2.251 178.859 176.600 0.014 0.000 1.002 197 E CA -0.075 56.328 56.400 0.004 0.000 0.952 197 E CB 0.562 30.262 29.700 0.000 0.000 1.031 197 E HN 0.374 nan 8.360 nan 0.000 0.476 198 L N 0.397 121.630 121.223 0.018 0.000 2.046 198 L HA -0.023 4.322 4.340 0.009 0.000 0.208 198 L C 0.637 177.545 176.870 0.063 0.000 1.077 198 L CA 1.663 56.523 54.840 0.033 0.000 0.747 198 L CB -0.036 42.041 42.059 0.029 0.000 0.896 198 L HN -0.003 nan 8.230 nan 0.000 0.432 199 L N -1.048 120.210 121.223 0.059 0.000 2.322 199 L HA 0.371 4.716 4.340 0.009 0.000 0.269 199 L C 0.432 177.319 176.870 0.028 0.000 1.012 199 L CA -0.727 54.147 54.840 0.058 0.000 0.815 199 L CB 1.555 43.653 42.059 0.065 0.000 1.295 199 L HN 0.084 nan 8.230 nan 0.000 0.438 200 T N -1.486 113.079 114.554 0.019 0.000 2.802 200 T HA 0.071 4.426 4.350 0.009 0.000 0.305 200 T C 1.008 175.703 174.700 -0.009 0.000 1.053 200 T CA -0.484 61.619 62.100 0.004 0.000 1.058 200 T CB 0.853 69.720 68.868 -0.001 0.000 0.988 200 T HN 0.495 nan 8.240 nan 0.000 0.539 201 L N 1.681 122.895 121.223 -0.015 0.000 2.013 201 L HA -0.003 4.343 4.340 0.009 0.000 0.212 201 L C 2.808 179.655 176.870 -0.039 0.000 1.073 201 L CA 2.473 57.298 54.840 -0.025 0.000 0.753 201 L CB -1.390 40.654 42.059 -0.025 0.000 0.890 201 L HN 0.948 nan 8.230 nan 0.000 0.432 202 A N -1.727 121.069 122.820 -0.041 0.000 1.908 202 A HA -0.211 4.114 4.320 0.009 0.000 0.218 202 A C 2.417 179.948 177.584 -0.088 0.000 1.181 202 A CA 2.138 54.138 52.037 -0.062 0.000 0.627 202 A CB -0.977 17.993 19.000 -0.051 0.000 0.818 202 A HN 0.522 nan 8.150 nan 0.000 0.445 203 S N -0.840 114.823 115.700 -0.063 0.000 2.368 203 S HA -0.109 4.366 4.470 0.009 0.000 0.224 203 S C 2.087 176.644 174.600 -0.072 0.000 1.029 203 S CA 1.211 59.369 58.200 -0.070 0.000 0.988 203 S CB -0.276 62.914 63.200 -0.016 0.000 0.838 203 S HN 0.588 nan 8.310 nan 0.000 0.462 204 R N 0.723 121.199 120.500 -0.040 0.000 2.081 204 R HA -0.105 4.240 4.340 0.009 0.000 0.235 204 R C 2.554 178.821 176.300 -0.054 0.000 1.131 204 R CA 1.400 57.485 56.100 -0.025 0.000 0.960 204 R CB -0.271 30.021 30.300 -0.013 0.000 0.856 204 R HN 0.245 nan 8.270 nan 0.000 0.436 205 Q N 0.615 120.368 119.800 -0.079 0.000 2.119 205 Q HA -0.196 4.149 4.340 0.009 0.000 0.201 205 Q C 1.957 177.853 176.000 -0.174 0.000 0.972 205 Q CA 1.647 57.394 55.803 -0.094 0.000 0.847 205 Q CB -0.053 28.633 28.738 -0.087 0.000 0.903 205 Q HN 0.131 nan 8.270 nan 0.000 0.433 206 Q N -0.493 119.140 119.800 -0.279 0.000 2.084 206 Q HA -0.114 4.231 4.340 0.009 0.000 0.202 206 Q C 1.783 177.391 176.000 -0.654 0.000 0.978 206 Q CA 1.365 56.822 55.803 -0.577 0.000 0.844 206 Q CB -0.534 27.777 28.738 -0.712 0.000 0.898 206 Q HN 0.445 nan 8.270 nan 0.000 0.426 207 L N -0.045 120.994 121.223 -0.306 0.000 2.017 207 L HA -0.066 4.280 4.340 0.009 0.000 0.208 207 L C 2.236 179.138 176.870 0.054 0.000 1.073 207 L CA 1.746 56.576 54.840 -0.016 0.000 0.745 207 L CB -0.689 41.419 42.059 0.081 0.000 0.894 207 L HN 0.478 nan 8.230 nan 0.000 0.432 208 I N -0.974 119.609 120.570 0.023 0.000 2.394 208 I HA -0.258 3.918 4.170 0.009 0.000 0.251 208 I C 1.713 177.887 176.117 0.096 0.000 1.136 208 I CA 1.182 62.544 61.300 0.103 0.000 1.425 208 I CB -0.184 37.897 38.000 0.134 0.000 1.079 208 I HN 0.315 nan 8.210 nan 0.000 0.425 209 D N 0.216 120.604 120.400 -0.020 0.000 2.144 209 D HA -0.206 4.439 4.640 0.009 0.000 0.199 209 D C 1.863 178.182 176.300 0.032 0.000 0.984 209 D CA 1.105 55.082 54.000 -0.038 0.000 0.834 209 D CB -0.254 40.447 40.800 -0.165 0.000 0.955 209 D HN 0.430 nan 8.370 nan 0.000 0.465 210 W N 0.760 122.063 121.300 0.006 0.000 2.381 210 W HA 0.014 4.679 4.660 0.009 0.000 0.301 210 W C 2.324 178.827 176.519 -0.026 0.000 1.205 210 W CA 0.455 57.791 57.345 -0.015 0.000 1.285 210 W CB -0.913 28.536 29.460 -0.019 0.000 1.133 210 W HN 0.084 nan 8.180 nan 0.000 0.521 211 M N -0.249 119.487 119.600 0.226 0.000 2.159 211 M HA -0.193 4.292 4.480 0.009 0.000 0.263 211 M C 1.949 178.260 176.300 0.018 0.000 1.063 211 M CA 1.768 57.133 55.300 0.107 0.000 1.110 211 M CB -0.750 31.913 32.600 0.105 0.000 1.374 211 M HN -0.018 nan 8.290 nan 0.000 0.411 212 E N 0.745 120.934 120.200 -0.018 0.000 2.204 212 E HA -0.148 4.207 4.350 0.009 0.000 0.195 212 E C 1.537 178.073 176.600 -0.106 0.000 0.990 212 E CA 1.149 57.443 56.400 -0.177 0.000 0.821 212 E CB 0.089 29.642 29.700 -0.243 0.000 0.750 212 E HN 0.483 nan 8.360 nan 0.000 0.477 213 A N 0.975 123.789 122.820 -0.010 0.000 2.278 213 A HA -0.001 4.324 4.320 0.009 0.000 0.212 213 A C 0.371 177.957 177.584 0.003 0.000 1.213 213 A CA -0.006 52.036 52.037 0.008 0.000 0.840 213 A CB -0.122 18.918 19.000 0.068 0.000 0.866 213 A HN 0.228 nan 8.150 nan 0.000 0.489 214 D N 0.598 120.992 120.400 -0.010 0.000 2.586 214 D HA -0.017 4.628 4.640 0.009 0.000 0.234 214 D C 0.861 177.145 176.300 -0.027 0.000 1.132 214 D CA 0.553 54.541 54.000 -0.019 0.000 0.860 214 D CB 0.706 41.490 40.800 -0.028 0.000 1.159 214 D HN 0.097 nan 8.370 nan 0.000 0.490 215 K N 2.722 123.107 120.400 -0.024 0.000 2.354 215 K HA 0.058 4.383 4.320 0.009 0.000 0.194 215 K C 1.114 177.698 176.600 -0.027 0.000 1.038 215 K CA 0.291 56.564 56.287 -0.023 0.000 1.052 215 K CB 0.505 32.996 32.500 -0.016 0.000 0.861 215 K HN 0.433 nan 8.250 nan 0.000 0.535 216 V N -2.481 117.414 119.914 -0.031 0.000 3.214 216 V HA 0.473 4.598 4.120 0.009 0.000 0.330 216 V C 0.977 177.049 176.094 -0.037 0.000 1.403 216 V CA 0.124 62.403 62.300 -0.034 0.000 1.143 216 V CB 0.236 32.036 31.823 -0.038 0.000 1.098 216 V HN 0.009 nan 8.190 nan 0.000 0.463 217 A N 0.333 123.131 122.820 -0.036 0.000 2.535 217 A HA 0.634 4.959 4.320 0.009 0.000 0.273 217 A C 1.887 179.449 177.584 -0.037 0.000 1.267 217 A CA 0.533 52.548 52.037 -0.036 0.000 0.940 217 A CB -0.227 18.752 19.000 -0.036 0.000 1.101 217 A HN 0.628 nan 8.150 nan 0.000 0.521 218 G N 2.031 110.809 108.800 -0.037 0.000 2.469 218 G HA2 -0.188 3.777 3.960 0.009 0.000 0.219 218 G HA3 -0.188 3.777 3.960 0.009 0.000 0.219 218 G C -0.077 174.800 174.900 -0.038 0.000 1.150 218 G CA 1.487 46.565 45.100 -0.038 0.000 0.763 218 G HN 0.527 nan 8.290 nan 0.000 0.561 219 P HA 0.154 nan 4.420 nan 0.000 0.245 219 P C 0.945 178.225 177.300 -0.033 0.000 1.212 219 P CA 0.284 63.364 63.100 -0.033 0.000 0.774 219 P CB 0.170 31.853 31.700 -0.029 0.000 0.999 220 L N -1.158 120.045 121.223 -0.034 0.000 2.600 220 L HA 0.233 4.579 4.340 0.009 0.000 0.179 220 L C 2.504 179.354 176.870 -0.034 0.000 1.609 220 L CA -0.599 54.223 54.840 -0.031 0.000 3.107 220 L CB -1.085 40.957 42.059 -0.029 0.000 2.940 220 L HN -0.264 nan 8.230 nan 0.000 0.916 221 L N -0.185 121.022 121.223 -0.027 0.000 2.079 221 L HA -0.160 4.185 4.340 0.009 0.000 0.210 221 L C 2.769 179.607 176.870 -0.053 0.000 1.081 221 L CA 1.311 56.135 54.840 -0.026 0.000 0.752 221 L CB -0.536 41.525 42.059 0.003 0.000 0.896 221 L HN 0.396 nan 8.230 nan 0.000 0.433 222 R N -0.632 119.837 120.500 -0.051 0.000 2.127 222 R HA -0.167 4.179 4.340 0.009 0.000 0.238 222 R C 2.581 178.836 176.300 -0.076 0.000 1.134 222 R CA 1.416 57.478 56.100 -0.064 0.000 0.975 222 R CB -0.399 29.868 30.300 -0.056 0.000 0.865 222 R HN 0.222 nan 8.270 nan 0.000 0.447 223 S N 0.007 115.666 115.700 -0.068 0.000 2.419 223 S HA -0.093 4.382 4.470 0.009 0.000 0.233 223 S C 1.687 176.232 174.600 -0.092 0.000 1.016 223 S CA 1.255 59.414 58.200 -0.070 0.000 0.974 223 S CB 0.035 63.202 63.200 -0.056 0.000 0.786 223 S HN 0.459 nan 8.310 nan 0.000 0.492 224 A N -0.038 122.714 122.820 -0.113 0.000 2.348 224 A HA 0.453 4.778 4.320 0.009 0.000 0.224 224 A C 0.385 177.822 177.584 -0.245 0.000 1.227 224 A CA -0.353 51.592 52.037 -0.154 0.000 0.885 224 A CB -0.080 18.839 19.000 -0.136 0.000 0.933 224 A HN 0.446 nan 8.150 nan 0.000 0.506 225 L N 1.870 122.953 121.223 -0.234 0.000 2.361 225 L HA 0.384 4.730 4.340 0.009 0.000 0.278 225 L C -2.375 174.298 176.870 -0.329 0.000 1.113 225 L CA -1.740 52.898 54.840 -0.337 0.000 0.849 225 L CB 0.421 42.368 42.059 -0.186 0.000 1.155 225 L HN 0.022 nan 8.230 nan 0.000 0.452 226 P HA 0.219 nan 4.420 nan 0.000 0.272 226 P C -1.061 176.194 177.300 -0.075 0.000 1.230 226 P CA -0.426 62.482 63.100 -0.319 0.000 0.788 226 P CB 0.539 31.967 31.700 -0.454 0.000 0.949 227 A N 1.536 124.355 122.820 -0.002 0.000 2.511 227 A HA 0.433 4.759 4.320 0.009 0.000 0.242 227 A C 1.461 179.133 177.584 0.147 0.000 1.069 227 A CA 0.765 52.833 52.037 0.052 0.000 0.763 227 A CB -1.285 17.730 19.000 0.025 0.000 1.001 227 A HN 0.875 nan 8.150 nan 0.000 0.498 228 G N 0.432 109.311 108.800 0.133 0.000 2.217 228 G HA2 -0.229 3.736 3.960 0.009 0.000 0.246 228 G HA3 -0.229 3.736 3.960 0.009 0.000 0.246 228 G C -0.057 174.938 174.900 0.158 0.000 0.990 228 G CA 0.232 45.407 45.100 0.125 0.000 0.627 228 G HN 0.744 nan 8.290 nan 0.000 0.522 229 W N 0.417 121.682 121.300 -0.057 0.000 2.251 229 W HA 0.714 5.378 4.660 0.007 0.000 0.329 229 W C 0.372 176.901 176.519 0.015 0.000 1.234 229 W CA -0.994 56.314 57.345 -0.061 0.000 1.228 229 W CB 0.401 29.778 29.460 -0.137 0.000 1.135 229 W HN 0.113 nan 8.180 nan 0.000 0.576 230 F N 4.987 124.977 119.950 0.067 0.000 2.404 230 F HA 0.656 5.187 4.527 0.008 0.000 0.339 230 F C -0.725 175.124 175.800 0.082 0.000 1.105 230 F CA -1.399 56.625 58.000 0.040 0.000 1.087 230 F CB 0.459 39.446 39.000 -0.021 0.000 1.143 230 F HN 0.176 nan 8.300 nan 0.000 0.491 231 I N 4.932 125.256 120.570 -0.409 0.000 2.644 231 I HA 0.669 4.844 4.170 0.009 0.000 0.291 231 I C -1.831 173.992 176.117 -0.490 0.000 1.180 231 I CA -0.558 60.622 61.300 -0.201 0.000 1.040 231 I CB 1.702 39.677 38.000 -0.042 0.000 1.255 231 I HN 0.800 nan 8.210 nan 0.000 0.422 232 A N 5.655 128.372 122.820 -0.173 0.000 2.332 232 A HA 0.769 5.094 4.320 0.009 0.000 0.300 232 A C -1.498 176.099 177.584 0.021 0.000 1.153 232 A CA -0.404 51.580 52.037 -0.089 0.000 0.764 232 A CB 0.742 19.817 19.000 0.125 0.000 1.174 232 A HN 0.731 nan 8.150 nan 0.000 0.467 233 D N 0.930 121.326 120.400 -0.007 0.000 2.652 233 D HA 0.779 5.425 4.640 0.009 0.000 0.285 233 D C -0.852 175.447 176.300 -0.002 0.000 1.173 233 D CA -0.700 53.302 54.000 0.005 0.000 0.981 233 D CB 1.080 41.874 40.800 -0.010 0.000 1.440 233 D HN 0.283 nan 8.370 nan 0.000 0.485 234 K N -0.318 120.074 120.400 -0.012 0.000 2.565 234 K HA 0.532 4.857 4.320 0.009 0.000 0.251 234 K C -1.281 175.302 176.600 -0.028 0.000 0.956 234 K CA -0.368 55.907 56.287 -0.021 0.000 0.809 234 K CB 1.633 34.123 32.500 -0.017 0.000 1.267 234 K HN 0.621 nan 8.250 nan 0.000 0.438 235 S N 1.335 117.017 115.700 -0.029 0.000 2.713 235 S HA 0.921 5.397 4.470 0.009 0.000 0.283 235 S C 0.148 174.750 174.600 0.004 0.000 1.161 235 S CA -0.415 57.772 58.200 -0.023 0.000 0.999 235 S CB 1.648 64.832 63.200 -0.027 0.000 1.039 235 S HN 0.765 nan 8.310 nan 0.000 0.548 236 G N -0.941 107.878 108.800 0.032 0.000 2.696 236 G HA2 0.758 4.724 3.960 0.009 0.000 0.295 236 G HA3 0.758 4.724 3.960 0.009 0.000 0.295 236 G C -1.402 173.542 174.900 0.074 0.000 1.398 236 G CA -0.560 44.589 45.100 0.081 0.000 0.920 236 G HN 1.245 nan 8.290 nan 0.000 0.492 237 A N -0.231 122.632 122.820 0.072 0.000 2.520 237 A HA 0.960 5.285 4.320 0.009 0.000 0.298 237 A C 0.086 177.717 177.584 0.079 0.000 1.051 237 A CA 0.026 52.096 52.037 0.054 0.000 0.690 237 A CB 1.747 20.743 19.000 -0.007 0.000 1.281 237 A HN 1.785 nan 8.150 nan 0.000 0.402 241 R N 1.066 121.605 120.500 0.066 0.000 2.319 241 R HA 0.275 4.620 4.340 0.009 0.000 0.204 241 R C 1.252 177.587 176.300 0.057 0.000 0.954 241 R CA 0.762 56.896 56.100 0.057 0.000 1.066 241 R CB -0.261 30.071 30.300 0.054 0.000 0.991 241 R HN 0.380 nan 8.270 nan 0.000 0.486 242 G N -1.090 107.746 108.800 0.060 0.000 2.179 242 G HA2 -0.247 3.719 3.960 0.009 0.000 0.220 242 G HA3 -0.247 3.719 3.960 0.009 0.000 0.220 242 G C 0.119 175.064 174.900 0.076 0.000 0.990 242 G CA 0.150 45.285 45.100 0.058 0.000 0.646 242 G HN 0.282 nan 8.290 nan 0.000 0.517 243 S N -0.177 115.579 115.700 0.094 0.000 2.579 243 S HA 0.654 5.130 4.470 0.009 0.000 0.275 243 S C 0.380 175.052 174.600 0.120 0.000 1.345 243 S CA 0.378 58.656 58.200 0.129 0.000 1.031 243 S CB 1.673 64.962 63.200 0.149 0.000 0.892 243 S HN 0.755 nan 8.310 nan 0.000 0.529 244 R N -0.246 120.337 120.500 0.138 0.000 2.707 244 R HA 0.685 5.030 4.340 0.009 0.000 0.272 244 R C -0.543 175.832 176.300 0.125 0.000 1.011 244 R CA -0.094 56.068 56.100 0.103 0.000 0.893 244 R CB 1.714 32.050 30.300 0.059 0.000 1.233 244 R HN 0.856 nan 8.270 nan 0.000 0.464 245 G N 1.849 110.694 108.800 0.075 0.000 2.623 245 G HA2 0.634 4.600 3.960 0.009 0.000 0.290 245 G HA3 0.634 4.600 3.960 0.009 0.000 0.290 245 G C -1.839 172.977 174.900 -0.139 0.000 1.437 245 G CA -0.470 44.602 45.100 -0.047 0.000 0.798 245 G HN 0.652 nan 8.290 nan 0.000 0.488 246 I N 0.007 120.390 120.570 -0.311 0.000 2.787 246 I HA 0.616 4.791 4.170 0.009 0.000 0.294 246 I C -1.397 174.567 176.117 -0.255 0.000 1.365 246 I CA -1.316 59.865 61.300 -0.199 0.000 1.029 246 I CB 2.150 40.085 38.000 -0.108 0.000 1.313 246 I HN 0.726 nan 8.210 nan 0.000 0.431 247 I N 4.470 124.955 120.570 -0.142 0.000 2.569 247 I HA 1.005 5.181 4.170 0.009 0.000 0.296 247 I C -0.873 175.226 176.117 -0.029 0.000 1.028 247 I CA -0.385 60.855 61.300 -0.100 0.000 1.082 247 I CB 1.875 39.849 38.000 -0.042 0.000 1.264 247 I HN 0.657 nan 8.210 nan 0.000 0.429 248 A N 4.047 126.867 122.820 0.001 0.000 2.612 248 A HA 0.909 5.235 4.320 0.009 0.000 0.293 248 A C -1.391 176.256 177.584 0.106 0.000 1.075 248 A CA -0.480 51.591 52.037 0.056 0.000 0.680 248 A CB 1.649 20.684 19.000 0.058 0.000 1.279 248 A HN 1.324 nan 8.150 nan 0.000 0.411 249 A N 1.226 124.146 122.820 0.168 0.000 2.319 249 A HA 0.780 5.105 4.320 0.009 0.000 0.310 249 A C -0.492 177.297 177.584 0.342 0.000 1.152 249 A CA -0.283 51.887 52.037 0.222 0.000 0.783 249 A CB 0.248 19.378 19.000 0.216 0.000 1.184 249 A HN 2.133 nan 8.150 nan 0.000 0.474 250 L N 0.373 121.810 121.223 0.356 0.000 2.403 250 L HA 1.095 5.441 4.340 0.009 0.000 0.253 250 L C -0.228 176.857 176.870 0.357 0.000 1.045 250 L CA -0.670 54.422 54.840 0.421 0.000 0.845 250 L CB 2.117 44.394 42.059 0.363 0.000 1.447 250 L HN 1.200 nan 8.230 nan 0.000 0.411 251 G N 0.042 108.938 108.800 0.160 0.000 2.387 251 G HA2 0.518 4.484 3.960 0.009 0.000 0.294 251 G HA3 0.518 4.484 3.960 0.009 0.000 0.294 251 G C -3.438 170.947 174.900 -0.859 0.000 1.509 251 G CA -0.632 44.294 45.100 -0.289 0.000 0.806 251 G HN 0.549 nan 8.290 nan 0.000 0.546 255 G N 1.270 110.006 108.800 -0.107 0.000 2.168 255 G HA2 -0.271 3.695 3.960 0.009 0.000 0.257 255 G HA3 -0.271 3.695 3.960 0.009 0.000 0.257 255 G C 0.123 175.011 174.900 -0.020 0.000 0.997 255 G CA 0.663 45.782 45.100 0.032 0.000 0.708 255 G HN 0.254 nan 8.290 nan 0.000 0.520 256 K N -0.072 120.213 120.400 -0.192 0.000 2.502 256 K HA 0.511 4.836 4.320 0.009 0.000 0.257 256 K C -2.837 173.491 176.600 -0.454 0.000 0.938 256 K CA -1.905 54.105 56.287 -0.462 0.000 0.819 256 K CB 3.140 35.458 32.500 -0.304 0.000 1.333 256 K HN 0.042 nan 8.250 nan 0.000 0.434 257 P HA 0.181 nan 4.420 nan 0.000 0.282 257 P C -0.046 177.205 177.300 -0.081 0.000 1.249 257 P CA -0.227 62.732 63.100 -0.234 0.000 0.806 257 P CB 1.017 32.571 31.700 -0.243 0.000 0.984 258 S N 1.382 117.141 115.700 0.099 0.000 2.820 258 S HA 0.285 4.761 4.470 0.009 0.000 0.265 258 S C 0.464 175.143 174.600 0.132 0.000 1.043 258 S CA -0.490 57.774 58.200 0.108 0.000 1.245 258 S CB 0.337 63.624 63.200 0.146 0.000 1.187 258 S HN 0.412 nan 8.310 nan 0.000 0.673 259 R N 0.085 120.710 120.500 0.208 0.000 2.707 259 R HA 0.617 4.963 4.340 0.009 0.000 0.272 259 R C -1.729 174.658 176.300 0.144 0.000 1.011 259 R CA -0.612 55.565 56.100 0.128 0.000 0.893 259 R CB 1.773 32.114 30.300 0.068 0.000 1.233 259 R HN 0.187 nan 8.270 nan 0.000 0.464 260 I N 1.891 122.499 120.570 0.064 0.000 2.441 260 I HA 0.426 4.602 4.170 0.009 0.000 0.295 260 I C -0.676 175.439 176.117 -0.003 0.000 0.994 260 I CA -0.966 60.364 61.300 0.049 0.000 1.144 260 I CB 2.116 40.129 38.000 0.021 0.000 1.314 260 I HN 0.171 nan 8.210 nan 0.000 0.445 261 V N 6.949 126.858 119.914 -0.008 0.000 2.588 261 V HA 0.498 4.624 4.120 0.009 0.000 0.304 261 V C -0.525 175.478 176.094 -0.152 0.000 1.042 261 V CA -0.645 61.588 62.300 -0.112 0.000 0.877 261 V CB 2.373 34.189 31.823 -0.012 0.000 0.996 261 V HN 0.368 nan 8.190 nan 0.000 0.425 262 V N 6.005 125.758 119.914 -0.268 0.000 2.638 262 V HA 0.602 4.728 4.120 0.009 0.000 0.306 262 V C -0.649 175.242 176.094 -0.339 0.000 1.052 262 V CA -0.363 61.768 62.300 -0.281 0.000 0.885 262 V CB 1.984 33.695 31.823 -0.187 0.000 0.999 262 V HN 0.717 nan 8.190 nan 0.000 0.424 263 I N 4.912 125.243 120.570 -0.398 0.000 2.499 263 I HA 0.569 4.745 4.170 0.009 0.000 0.288 263 I C -1.508 174.310 176.117 -0.498 0.000 1.048 263 I CA -0.606 60.535 61.300 -0.266 0.000 1.062 263 I CB 2.169 40.140 38.000 -0.049 0.000 1.238 263 I HN 0.457 nan 8.210 nan 0.000 0.426 264 Y N 2.675 122.806 120.300 -0.282 0.000 2.512 264 Y HA 0.651 5.207 4.550 0.010 0.000 0.348 264 Y C 0.167 175.834 175.900 -0.388 0.000 0.990 264 Y CA -0.895 56.983 58.100 -0.371 0.000 1.033 264 Y CB 2.589 40.674 38.460 -0.625 0.000 1.259 264 Y HN 0.545 nan 8.280 nan 0.000 0.461 265 T N -1.706 112.928 114.554 0.134 0.000 2.912 265 T HA 0.569 4.925 4.350 0.009 0.000 0.299 265 T C -0.079 174.838 174.700 0.362 0.000 1.052 265 T CA -0.765 61.474 62.100 0.231 0.000 0.996 265 T CB 1.267 70.224 68.868 0.148 0.000 1.070 265 T HN 0.699 nan 8.240 nan 0.000 0.465 266 T N 0.782 115.588 114.554 0.420 0.000 2.715 266 T HA 0.523 4.879 4.350 0.009 0.000 0.320 266 T C 1.136 175.939 174.700 0.170 0.000 1.046 266 T CA -0.185 62.080 62.100 0.276 0.000 0.983 266 T CB -0.550 68.420 68.868 0.170 0.000 1.183 266 T HN 1.139 nan 8.240 nan 0.000 0.522 267 G N -0.236 108.632 108.800 0.113 0.000 2.432 267 G HA2 0.421 4.386 3.960 0.009 0.000 0.239 267 G HA3 0.421 4.386 3.960 0.009 0.000 0.239 267 G C -0.302 174.645 174.900 0.078 0.000 1.291 267 G CA -0.318 44.834 45.100 0.086 0.000 0.863 267 G HN 0.839 nan 8.290 nan 0.000 0.560 268 S N 0.321 116.062 115.700 0.068 0.000 2.564 268 S HA 0.387 4.863 4.470 0.009 0.000 0.274 268 S C 0.384 175.011 174.600 0.044 0.000 1.124 268 S CA -0.597 57.637 58.200 0.058 0.000 0.869 268 S CB 2.101 65.338 63.200 0.061 0.000 1.105 268 S HN 0.413 nan 8.310 nan 0.000 0.472 269 Q N 1.566 121.388 119.800 0.037 0.000 2.408 269 Q HA 0.481 4.826 4.340 0.009 0.000 0.205 269 Q C 0.639 176.654 176.000 0.027 0.000 0.919 269 Q CA 0.513 56.334 55.803 0.030 0.000 0.932 269 Q CB 0.117 28.870 28.738 0.026 0.000 1.058 269 Q HN 0.773 nan 8.270 nan 0.000 0.517 270 A N 0.519 123.356 122.820 0.029 0.000 2.466 270 A HA 0.326 4.652 4.320 0.009 0.000 0.238 270 A C 0.524 178.121 177.584 0.021 0.000 1.074 270 A CA 0.231 52.282 52.037 0.023 0.000 0.774 270 A CB -0.131 18.884 19.000 0.025 0.000 1.015 270 A HN 0.393 nan 8.150 nan 0.000 0.498 271 T N 0.094 114.656 114.554 0.015 0.000 2.813 271 T HA 0.246 4.601 4.350 0.009 0.000 0.297 271 T C 1.091 175.797 174.700 0.010 0.000 1.036 271 T CA 0.441 62.548 62.100 0.011 0.000 1.044 271 T CB 0.325 69.197 68.868 0.007 0.000 0.993 271 T HN 0.665 nan 8.240 nan 0.000 0.535 272 M N 0.762 120.365 119.600 0.006 0.000 2.108 272 M HA -0.057 4.428 4.480 0.009 0.000 0.261 272 M C 1.727 178.026 176.300 -0.003 0.000 1.066 272 M CA 2.008 57.309 55.300 0.001 0.000 1.107 272 M CB -1.257 31.339 32.600 -0.007 0.000 1.356 272 M HN 0.889 nan 8.290 nan 0.000 0.406 273 D N -0.574 119.823 120.400 -0.004 0.000 2.123 273 D HA -0.219 4.427 4.640 0.009 0.000 0.196 273 D C 1.913 178.210 176.300 -0.006 0.000 0.992 273 D CA 1.540 55.535 54.000 -0.007 0.000 0.833 273 D CB -0.095 40.701 40.800 -0.007 0.000 0.954 273 D HN 0.502 nan 8.370 nan 0.000 0.455 274 E N 0.077 120.276 120.200 -0.001 0.000 2.072 274 E HA -0.085 4.271 4.350 0.009 0.000 0.191 274 E C 2.130 178.731 176.600 0.002 0.000 0.985 274 E CA 1.053 57.453 56.400 -0.000 0.000 0.801 274 E CB -0.006 29.696 29.700 0.004 0.000 0.750 274 E HN 0.264 nan 8.360 nan 0.000 0.452 275 R N 0.129 120.634 120.500 0.007 0.000 2.073 275 R HA -0.043 4.303 4.340 0.009 0.000 0.234 275 R C 2.134 178.436 176.300 0.003 0.000 1.134 275 R CA 1.408 57.516 56.100 0.012 0.000 0.952 275 R CB -0.420 29.892 30.300 0.021 0.000 0.850 275 R HN 0.161 nan 8.270 nan 0.000 0.433 276 N N 0.873 119.571 118.700 -0.004 0.000 2.069 276 N HA -0.149 4.597 4.740 0.009 0.000 0.191 276 N C 1.728 177.229 175.510 -0.016 0.000 1.031 276 N CA 1.311 54.354 53.050 -0.012 0.000 0.852 276 N CB -0.239 38.238 38.487 -0.016 0.000 1.018 276 N HN 0.215 nan 8.380 nan 0.000 0.423 277 R N 0.552 121.042 120.500 -0.016 0.000 2.091 277 R HA -0.053 4.292 4.340 0.009 0.000 0.238 277 R C 2.068 178.355 176.300 -0.022 0.000 1.136 277 R CA 1.010 57.098 56.100 -0.020 0.000 0.959 277 R CB -0.061 30.228 30.300 -0.018 0.000 0.856 277 R HN 0.297 nan 8.270 nan 0.000 0.437 278 Q N 0.444 120.233 119.800 -0.017 0.000 2.084 278 Q HA -0.107 4.239 4.340 0.009 0.000 0.202 278 Q C 2.203 178.188 176.000 -0.025 0.000 0.978 278 Q CA 1.363 57.152 55.803 -0.022 0.000 0.844 278 Q CB -0.148 28.582 28.738 -0.013 0.000 0.898 278 Q HN 0.430 nan 8.270 nan 0.000 0.426 279 I N 0.526 121.086 120.570 -0.016 0.000 2.315 279 I HA -0.241 3.935 4.170 0.009 0.000 0.248 279 I C 2.255 178.362 176.117 -0.017 0.000 1.117 279 I CA 0.919 62.212 61.300 -0.012 0.000 1.404 279 I CB -0.349 37.645 38.000 -0.010 0.000 1.071 279 I HN 0.057 nan 8.210 nan 0.000 0.419 280 A N 0.282 123.087 122.820 -0.025 0.000 1.933 280 A HA -0.183 4.142 4.320 0.009 0.000 0.218 280 A C 2.224 179.784 177.584 -0.040 0.000 1.175 280 A CA 1.362 53.378 52.037 -0.035 0.000 0.628 280 A CB -0.360 18.617 19.000 -0.039 0.000 0.814 280 A HN 0.298 nan 8.150 nan 0.000 0.444 281 E N 0.034 120.210 120.200 -0.040 0.000 2.077 281 E HA -0.150 4.205 4.350 0.009 0.000 0.193 281 E C 1.942 178.513 176.600 -0.049 0.000 0.989 281 E CA 1.035 57.408 56.400 -0.045 0.000 0.800 281 E CB -0.391 29.282 29.700 -0.045 0.000 0.746 281 E HN 0.737 nan 8.360 nan 0.000 0.452 282 I N 0.485 121.024 120.570 -0.052 0.000 2.226 282 I HA -0.194 3.981 4.170 0.009 0.000 0.245 282 I C 2.447 178.555 176.117 -0.015 0.000 1.100 282 I CA 1.326 62.584 61.300 -0.070 0.000 1.374 282 I CB -0.461 37.492 38.000 -0.078 0.000 1.057 282 I HN 0.114 nan 8.210 nan 0.000 0.413 283 G N 0.307 109.110 108.800 0.005 0.000 2.408 283 G HA2 -0.212 3.754 3.960 0.009 0.000 0.217 283 G HA3 -0.212 3.754 3.960 0.009 0.000 0.217 283 G C 1.862 176.744 174.900 -0.030 0.000 1.150 283 G CA 0.752 45.863 45.100 0.018 0.000 0.776 283 G HN 0.486 nan 8.290 nan 0.000 0.542 284 A N 0.637 123.422 122.820 -0.059 0.000 1.940 284 A HA -0.042 4.284 4.320 0.009 0.000 0.219 284 A C 2.638 180.184 177.584 -0.063 0.000 1.176 284 A CA 2.387 54.370 52.037 -0.090 0.000 0.631 284 A CB -0.754 18.198 19.000 -0.080 0.000 0.814 284 A HN 0.444 nan 8.150 nan 0.000 0.446 285 S N -0.758 114.935 115.700 -0.012 0.000 2.371 285 S HA -0.121 4.354 4.470 0.009 0.000 0.224 285 S C 1.961 176.628 174.600 0.112 0.000 1.029 285 S CA 1.350 59.585 58.200 0.059 0.000 0.978 285 S CB -0.485 62.743 63.200 0.047 0.000 0.833 285 S HN 0.567 nan 8.310 nan 0.000 0.466 286 L N 1.763 123.055 121.223 0.116 0.000 2.043 286 L HA -0.060 4.285 4.340 0.009 0.000 0.212 286 L C 1.975 179.043 176.870 0.329 0.000 1.075 286 L CA 1.822 56.806 54.840 0.239 0.000 0.752 286 L CB -0.688 41.550 42.059 0.297 0.000 0.891 286 L HN 0.308 nan 8.230 nan 0.000 0.432 287 I N -0.019 120.624 120.570 0.122 0.000 2.202 287 I HA -0.258 3.917 4.170 0.009 0.000 0.242 287 I C 2.534 178.640 176.117 -0.018 0.000 1.091 287 I CA 1.502 62.758 61.300 -0.073 0.000 1.368 287 I CB -1.357 36.356 38.000 -0.478 0.000 1.058 287 I HN 0.449 nan 8.210 nan 0.000 0.410 288 K N 0.146 120.470 120.400 -0.127 0.000 2.103 288 K HA -0.194 4.132 4.320 0.009 0.000 0.207 288 K C 1.374 177.743 176.600 -0.386 0.000 1.048 288 K CA 1.401 57.517 56.287 -0.285 0.000 0.930 288 K CB -0.011 32.234 32.500 -0.426 0.000 0.716 288 K HN 0.428 nan 8.250 nan 0.000 0.444 289 H N -1.125 117.933 119.070 -0.021 0.000 2.487 289 H HA -0.006 4.552 4.556 0.004 0.000 0.290 289 H C 0.245 175.626 175.328 0.088 0.000 1.081 289 H CA -0.468 55.500 56.048 -0.132 0.000 1.116 289 H CB -0.255 29.117 29.762 -0.649 0.000 1.560 289 H HN 0.312 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.365 121.300 0.108 0.000 2.388 290 W HA 0.000 4.662 4.660 0.003 0.000 0.303 290 W CA 0.000 57.459 57.345 0.190 0.000 1.226 290 W CB 0.000 29.657 29.460 0.328 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535