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 1erm_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEAXK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 0.000 175.271 175.328 -0.096 0.000 0.993 26 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 26 H CB 0.000 29.696 29.762 -0.109 0.000 1.292 27 P HA -0.112 nan 4.420 nan 0.000 0.219 27 P C 1.167 178.491 177.300 0.040 0.000 1.146 27 P CA 0.955 64.040 63.100 -0.025 0.000 0.808 27 P CB 0.461 32.099 31.700 -0.102 0.000 0.779 28 E N -0.783 119.521 120.200 0.174 0.000 2.204 28 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 28 E C 1.759 178.294 176.600 -0.109 0.000 0.990 28 E CA 1.272 57.624 56.400 -0.080 0.000 0.821 28 E CB -1.002 28.401 29.700 -0.495 0.000 0.750 28 E HN 0.299 nan 8.360 nan 0.000 0.477 29 T N 1.571 116.073 114.554 -0.086 0.000 2.904 29 T HA -0.026 4.323 4.350 -0.002 0.000 0.267 29 T C 2.076 176.648 174.700 -0.212 0.000 1.059 29 T CA 0.498 62.533 62.100 -0.108 0.000 1.137 29 T CB -0.075 68.761 68.868 -0.053 0.000 0.879 29 T HN 0.111 nan 8.240 nan 0.000 0.467 30 L N 0.702 121.842 121.223 -0.138 0.000 2.141 30 L HA -0.050 4.288 4.340 -0.002 0.000 0.209 30 L C 2.590 179.340 176.870 -0.200 0.000 1.094 30 L CA 0.629 55.366 54.840 -0.171 0.000 0.763 30 L CB -0.714 41.343 42.059 -0.003 0.000 0.908 30 L HN 0.141 nan 8.230 nan 0.000 0.437 31 V N -0.147 119.694 119.914 -0.122 0.000 2.343 31 V HA -0.268 3.850 4.120 -0.002 0.000 0.247 31 V C 2.686 178.693 176.094 -0.145 0.000 1.051 31 V CA 1.581 63.820 62.300 -0.102 0.000 1.036 31 V CB -0.479 31.311 31.823 -0.056 0.000 0.654 31 V HN 0.378 nan 8.190 nan 0.000 0.451 32 K N 0.008 120.312 120.400 -0.161 0.000 2.097 32 K HA -0.101 4.218 4.320 -0.002 0.000 0.205 32 K C 2.061 178.511 176.600 -0.250 0.000 1.050 32 K CA 1.219 57.404 56.287 -0.170 0.000 0.938 32 K CB -0.421 31.989 32.500 -0.150 0.000 0.718 32 K HN 0.395 nan 8.250 nan 0.000 0.442 33 V N 1.577 121.258 119.914 -0.388 0.000 2.343 33 V HA -0.258 3.860 4.120 -0.002 0.000 0.247 33 V C 2.507 178.270 176.094 -0.552 0.000 1.051 33 V CA 2.184 64.160 62.300 -0.540 0.000 1.036 33 V CB -0.454 30.889 31.823 -0.800 0.000 0.654 33 V HN 0.367 nan 8.190 nan 0.000 0.451 34 K N 1.003 121.093 120.400 -0.518 0.000 2.097 34 K HA -0.238 4.081 4.320 -0.002 0.000 0.205 34 K C 1.813 178.327 176.600 -0.144 0.000 1.050 34 K CA 2.163 58.270 56.287 -0.300 0.000 0.938 34 K CB -0.518 31.906 32.500 -0.127 0.000 0.718 34 K HN 0.466 nan 8.250 nan 0.000 0.442 35 D N 0.044 120.363 120.400 -0.135 0.000 2.123 35 D HA -0.136 4.502 4.640 -0.002 0.000 0.196 35 D C 1.719 177.974 176.300 -0.074 0.000 0.992 35 D CA 1.630 55.581 54.000 -0.082 0.000 0.833 35 D CB -0.222 40.532 40.800 -0.076 0.000 0.954 35 D HN 0.352 nan 8.370 nan 0.000 0.455 36 A N 0.483 123.238 122.820 -0.107 0.000 1.902 36 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 36 A C 2.139 179.701 177.584 -0.036 0.000 1.181 36 A CA 1.553 53.544 52.037 -0.076 0.000 0.623 36 A CB -0.616 18.324 19.000 -0.099 0.000 0.818 36 A HN 0.328 nan 8.150 nan 0.000 0.443 37 E N -0.155 120.022 120.200 -0.038 0.000 2.110 37 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 37 E C 1.347 177.967 176.600 0.033 0.000 0.988 37 E CA 1.286 57.706 56.400 0.034 0.000 0.804 37 E CB -0.248 29.505 29.700 0.088 0.000 0.745 37 E HN 0.554 nan 8.360 nan 0.000 0.458 38 D N 0.488 120.894 120.400 0.011 0.000 2.117 38 D HA -0.123 4.515 4.640 -0.002 0.000 0.198 38 D C 2.075 178.381 176.300 0.010 0.000 0.982 38 D CA 0.839 54.847 54.000 0.014 0.000 0.828 38 D CB -0.083 40.719 40.800 0.004 0.000 0.967 38 D HN 0.108 nan 8.370 nan 0.000 0.464 39 Q N 0.084 119.883 119.800 -0.001 0.000 2.079 39 Q HA 0.009 4.348 4.340 -0.002 0.000 0.200 39 Q C 2.511 178.516 176.000 0.009 0.000 0.974 39 Q CA 0.556 56.359 55.803 -0.001 0.000 0.840 39 Q CB -0.176 28.556 28.738 -0.011 0.000 0.898 39 Q HN 0.377 nan 8.270 nan 0.000 0.430 40 L N -0.723 120.510 121.223 0.015 0.000 2.418 40 L HA 0.117 4.456 4.340 -0.002 0.000 0.218 40 L C 1.051 177.943 176.870 0.037 0.000 1.125 40 L CA 0.497 55.353 54.840 0.027 0.000 0.835 40 L CB -0.334 41.747 42.059 0.036 0.000 0.953 40 L HN 0.337 nan 8.230 nan 0.000 0.454 41 G N 0.789 109.612 108.800 0.039 0.000 2.246 41 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.273 41 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.273 41 G C 0.047 174.981 174.900 0.057 0.000 1.055 41 G CA 0.302 45.428 45.100 0.042 0.000 0.851 41 G HN 0.619 nan 8.290 nan 0.000 0.500 42 A N -1.036 121.830 122.820 0.077 0.000 2.602 42 A HA 0.881 5.199 4.320 -0.002 0.000 0.290 42 A C 0.101 177.777 177.584 0.154 0.000 1.114 42 A CA -0.717 51.383 52.037 0.104 0.000 0.683 42 A CB 0.998 20.063 19.000 0.109 0.000 1.281 42 A HN 0.491 nan 8.150 nan 0.000 0.416 43 R N -0.113 120.507 120.500 0.200 0.000 2.491 43 R HA 0.492 4.830 4.340 -0.002 0.000 0.283 43 R C -1.087 175.472 176.300 0.432 0.000 1.072 43 R CA -0.069 56.219 56.100 0.312 0.000 1.048 43 R CB 0.900 31.378 30.300 0.297 0.000 0.983 43 R HN 0.408 nan 8.270 nan 0.000 0.450 44 V N 1.681 121.862 119.914 0.444 0.000 2.588 44 V HA 0.508 4.627 4.120 -0.002 0.000 0.304 44 V C 0.270 176.602 176.094 0.396 0.000 1.042 44 V CA -0.830 61.650 62.300 0.300 0.000 0.877 44 V CB 2.076 33.977 31.823 0.131 0.000 0.996 44 V HN 0.951 nan 8.190 nan 0.000 0.425 45 G N 2.696 111.472 108.800 -0.040 0.000 2.461 45 G HA2 0.646 4.605 3.960 -0.002 0.000 0.323 45 G HA3 0.646 4.605 3.960 -0.002 0.000 0.323 45 G C -1.887 173.066 174.900 0.089 0.000 1.229 45 G CA -0.456 44.645 45.100 0.002 0.000 0.941 45 G HN 0.630 nan 8.290 nan 0.000 0.477 46 Y N 1.678 122.038 120.300 0.100 0.000 2.534 46 Y HA 0.755 5.304 4.550 -0.002 0.000 0.345 46 Y C -1.438 174.505 175.900 0.072 0.000 1.031 46 Y CA -1.367 56.762 58.100 0.048 0.000 1.022 46 Y CB 2.208 40.713 38.460 0.076 0.000 1.292 46 Y HN 0.630 nan 8.280 nan 0.000 0.459 47 I N 3.843 123.998 120.570 -0.690 0.000 2.775 47 I HA 0.408 4.576 4.170 -0.002 0.000 0.295 47 I C -1.822 173.887 176.117 -0.680 0.000 1.287 47 I CA -0.323 60.662 61.300 -0.526 0.000 1.029 47 I CB 2.143 40.032 38.000 -0.184 0.000 1.282 47 I HN 0.777 nan 8.210 nan 0.000 0.426 48 E N 6.570 126.515 120.200 -0.426 0.000 2.218 48 E HA 0.577 4.926 4.350 -0.002 0.000 0.263 48 E C -1.944 174.574 176.600 -0.137 0.000 0.879 48 E CA -0.706 55.541 56.400 -0.255 0.000 0.762 48 E CB 2.024 31.640 29.700 -0.141 0.000 1.166 48 E HN 0.558 nan 8.360 nan 0.000 0.415 49 L N 3.888 125.051 121.223 -0.101 0.000 2.385 49 L HA 0.434 4.772 4.340 -0.002 0.000 0.273 49 L C -0.993 175.845 176.870 -0.053 0.000 0.990 49 L CA -0.601 54.198 54.840 -0.067 0.000 0.821 49 L CB 1.864 43.892 42.059 -0.052 0.000 1.279 49 L HN 0.501 nan 8.230 nan 0.000 0.412 50 D N 2.750 123.117 120.400 -0.055 0.000 2.371 50 D HA 0.072 4.711 4.640 -0.002 0.000 0.256 50 D C 0.933 177.218 176.300 -0.024 0.000 1.193 50 D CA -0.138 53.833 54.000 -0.048 0.000 0.881 50 D CB 1.112 41.879 40.800 -0.055 0.000 1.143 50 D HN 0.556 nan 8.370 nan 0.000 0.473 51 L N 4.841 126.060 121.223 -0.007 0.000 2.017 51 L HA -0.098 4.240 4.340 -0.002 0.000 0.208 51 L C 1.634 178.498 176.870 -0.010 0.000 1.073 51 L CA 1.874 56.715 54.840 0.002 0.000 0.745 51 L CB -1.132 40.937 42.059 0.015 0.000 0.894 51 L HN 0.616 nan 8.230 nan 0.000 0.432 52 N N -1.309 117.382 118.700 -0.015 0.000 2.058 52 N HA -0.192 4.546 4.740 -0.002 0.000 0.191 52 N C 1.838 177.335 175.510 -0.021 0.000 1.037 52 N CA 1.782 54.820 53.050 -0.020 0.000 0.848 52 N CB -0.063 38.411 38.487 -0.021 0.000 1.021 52 N HN 0.541 nan 8.380 nan 0.000 0.422 53 S N -2.019 113.667 115.700 -0.024 0.000 2.503 53 S HA 0.257 4.726 4.470 -0.002 0.000 0.215 53 S C 1.459 176.043 174.600 -0.025 0.000 1.003 53 S CA 0.519 58.704 58.200 -0.025 0.000 0.910 53 S CB 0.405 63.589 63.200 -0.027 0.000 0.790 53 S HN 0.513 nan 8.310 nan 0.000 0.514 54 G N 2.026 110.811 108.800 -0.026 0.000 2.143 54 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.249 54 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.249 54 G C -0.081 174.801 174.900 -0.030 0.000 0.981 54 G CA 0.377 45.462 45.100 -0.026 0.000 0.665 54 G HN 0.980 nan 8.290 nan 0.000 0.528 55 K N 0.527 120.908 120.400 -0.033 0.000 2.270 55 K HA 0.582 4.901 4.320 -0.002 0.000 0.276 55 K C 0.497 177.074 176.600 -0.039 0.000 1.023 55 K CA -0.856 55.410 56.287 -0.034 0.000 0.955 55 K CB 0.663 33.142 32.500 -0.035 0.000 0.975 55 K HN 0.200 nan 8.250 nan 0.000 0.471 56 I N 5.479 126.029 120.570 -0.034 0.000 2.452 56 I HA -0.041 4.128 4.170 -0.002 0.000 0.287 56 I C 0.893 176.990 176.117 -0.033 0.000 1.079 56 I CA -0.230 61.050 61.300 -0.035 0.000 1.387 56 I CB 0.571 38.557 38.000 -0.024 0.000 1.404 56 I HN 0.693 nan 8.210 nan 0.000 0.522 57 L N 4.616 125.813 121.223 -0.043 0.000 2.354 57 L HA 0.241 4.579 4.340 -0.002 0.000 0.212 57 L C 0.415 177.286 176.870 0.002 0.000 1.091 57 L CA 0.569 55.386 54.840 -0.038 0.000 0.828 57 L CB 0.019 42.035 42.059 -0.071 0.000 0.973 57 L HN 0.584 nan 8.230 nan 0.000 0.461 58 E N -0.494 119.720 120.200 0.023 0.000 2.388 58 E HA 0.400 4.749 4.350 -0.002 0.000 0.282 58 E C -1.386 175.286 176.600 0.120 0.000 1.026 58 E CA -0.364 56.102 56.400 0.110 0.000 0.820 58 E CB 1.773 31.597 29.700 0.208 0.000 1.226 58 E HN 0.028 nan 8.360 nan 0.000 0.432 59 S N 1.884 117.704 115.700 0.199 0.000 2.547 59 S HA 0.814 5.283 4.470 -0.002 0.000 0.270 59 S C -1.601 173.210 174.600 0.352 0.000 1.150 59 S CA -0.858 57.474 58.200 0.219 0.000 0.850 59 S CB 1.008 64.263 63.200 0.093 0.000 1.118 59 S HN 0.451 nan 8.310 nan 0.000 0.461 60 F N 2.218 122.288 119.950 0.200 0.000 2.653 60 F HA 0.580 5.105 4.527 -0.003 0.000 0.327 60 F C 0.263 176.167 175.800 0.173 0.000 1.195 60 F CA -0.432 57.671 58.000 0.172 0.000 0.993 60 F CB 1.510 40.619 39.000 0.181 0.000 1.259 60 F HN 0.920 nan 8.300 nan 0.000 0.478 61 R N 4.004 124.363 120.500 -0.235 0.000 3.333 61 R HA -0.159 4.180 4.340 -0.002 0.000 0.256 61 R C -2.168 174.218 176.300 0.143 0.000 1.010 61 R CA 0.607 56.686 56.100 -0.034 0.000 0.680 61 R CB -1.318 29.044 30.300 0.104 0.000 1.102 61 R HN 0.481 nan 8.270 nan 0.000 0.440 62 P HA -0.176 nan 4.420 nan 0.000 0.220 62 P C 0.130 177.498 177.300 0.114 0.000 1.148 62 P CA 1.370 64.534 63.100 0.105 0.000 0.803 62 P CB 0.229 31.964 31.700 0.058 0.000 0.782 63 E N -0.409 119.843 120.200 0.088 0.000 2.685 63 E HA 0.182 4.531 4.350 -0.002 0.000 0.208 63 E C -0.070 176.567 176.600 0.061 0.000 0.996 63 E CA -0.200 56.241 56.400 0.069 0.000 1.054 63 E CB 0.372 30.091 29.700 0.031 0.000 1.075 63 E HN 0.424 nan 8.360 nan 0.000 0.460 64 E N 1.310 121.576 120.200 0.111 0.000 2.242 64 E HA 0.346 4.694 4.350 -0.002 0.000 0.275 64 E C -0.237 176.366 176.600 0.006 0.000 1.002 64 E CA -0.650 55.755 56.400 0.007 0.000 0.841 64 E CB 1.629 31.294 29.700 -0.058 0.000 1.109 64 E HN -0.020 nan 8.360 nan 0.000 0.394 65 R N 1.556 121.966 120.500 -0.150 0.000 2.441 65 R HA 0.384 4.723 4.340 -0.002 0.000 0.284 65 R C -0.865 175.206 176.300 -0.381 0.000 1.070 65 R CA 0.011 56.035 56.100 -0.126 0.000 1.047 65 R CB 0.510 30.744 30.300 -0.110 0.000 1.016 65 R HN 0.317 nan 8.270 nan 0.000 0.477 66 F N 2.338 122.196 119.950 -0.154 0.000 2.599 66 F HA 0.385 4.910 4.527 -0.003 0.000 0.311 66 F C -1.998 173.613 175.800 -0.314 0.000 1.076 66 F CA -2.833 55.036 58.000 -0.219 0.000 0.937 66 F CB 1.780 40.593 39.000 -0.312 0.000 1.282 66 F HN 0.340 nan 8.300 nan 0.000 0.460 67 P HA 0.190 nan 4.420 nan 0.000 0.271 67 P C 0.379 177.586 177.300 -0.154 0.000 1.220 67 P CA 0.053 63.111 63.100 -0.070 0.000 0.768 67 P CB 0.715 32.416 31.700 0.002 0.000 0.848 68 M N 1.875 121.411 119.600 -0.106 0.000 2.254 68 M HA -0.090 4.388 4.480 -0.002 0.000 0.265 68 M C 1.025 177.434 176.300 0.182 0.000 1.066 68 M CA 1.316 56.618 55.300 0.003 0.000 1.123 68 M CB -0.483 32.181 32.600 0.107 0.000 1.388 68 M HN 0.415 nan 8.290 nan 0.000 0.425 69 M N -1.593 118.094 119.600 0.145 0.000 7.319 69 M HA -0.349 4.129 4.480 -0.002 0.000 0.104 69 M C 1.017 177.498 176.300 0.302 0.000 0.480 69 M CA 1.150 56.561 55.300 0.186 0.000 1.311 69 M CB -1.341 31.354 32.600 0.158 0.000 0.421 69 M HN 0.001 nan 8.290 nan 0.000 0.175 70 S N -0.115 115.712 115.700 0.212 0.000 2.547 70 S HA -0.067 4.401 4.470 -0.002 0.000 0.235 70 S C 1.554 176.191 174.600 0.061 0.000 0.980 70 S CA 1.376 59.660 58.200 0.140 0.000 0.941 70 S CB -0.744 62.480 63.200 0.041 0.000 0.763 70 S HN 0.778 nan 8.310 nan 0.000 0.532 71 T N 0.182 114.831 114.554 0.158 0.000 3.007 71 T HA -0.105 4.243 4.350 -0.002 0.000 0.270 71 T C 1.542 176.313 174.700 0.119 0.000 1.107 71 T CA 0.747 62.922 62.100 0.125 0.000 1.118 71 T CB -0.821 68.171 68.868 0.207 0.000 0.889 71 T HN 0.576 nan 8.240 nan 0.000 0.506 72 F N 2.168 122.163 119.950 0.075 0.000 2.333 72 F HA 0.172 4.697 4.527 -0.003 0.000 0.300 72 F C 1.865 177.684 175.800 0.032 0.000 1.083 72 F CA 0.374 58.405 58.000 0.052 0.000 1.395 72 F CB -0.570 38.443 39.000 0.022 0.000 1.056 72 F HN 0.052 nan 8.300 nan 0.000 0.529 73 K N 0.922 120.824 120.400 -0.830 0.000 2.218 73 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 73 K C 2.028 178.439 176.600 -0.315 0.000 1.046 73 K CA 1.468 57.292 56.287 -0.770 0.000 0.933 73 K CB -0.506 31.618 32.500 -0.626 0.000 0.728 73 K HN 0.318 nan 8.250 nan 0.000 0.454 74 V N 1.625 121.456 119.914 -0.139 0.000 2.379 74 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 74 V C 2.101 178.219 176.094 0.040 0.000 1.044 74 V CA 1.465 63.759 62.300 -0.010 0.000 1.036 74 V CB -0.356 31.494 31.823 0.045 0.000 0.664 74 V HN 0.275 nan 8.190 nan 0.000 0.453 75 L N -0.771 120.493 121.223 0.069 0.000 2.056 75 L HA -0.165 4.173 4.340 -0.002 0.000 0.207 75 L C 2.478 179.396 176.870 0.080 0.000 1.078 75 L CA 1.191 56.117 54.840 0.143 0.000 0.749 75 L CB -0.702 41.485 42.059 0.214 0.000 0.901 75 L HN 0.346 nan 8.230 nan 0.000 0.433 76 L N 0.080 121.322 121.223 0.032 0.000 1.990 76 L HA -0.250 4.088 4.340 -0.002 0.000 0.213 76 L C 2.517 179.336 176.870 -0.085 0.000 1.072 76 L CA 1.966 56.790 54.840 -0.026 0.000 0.755 76 L CB -0.724 41.299 42.059 -0.060 0.000 0.889 76 L HN 0.246 nan 8.230 nan 0.000 0.432 77 c N 0.306 118.861 118.600 -0.074 0.000 2.419 77 c HA 0.004 4.573 4.570 -0.002 0.000 0.283 77 c C 2.718 176.847 174.090 0.064 0.000 1.373 77 c CA 0.437 56.756 56.329 -0.016 0.000 1.781 77 c CB -2.053 40.432 42.510 -0.042 0.000 1.886 77 c HN 0.799 nan 8.230 nan 0.000 0.520 78 G N 0.448 109.275 108.800 0.044 0.000 2.402 78 G HA2 0.015 3.973 3.960 -0.002 0.000 0.216 78 G HA3 0.015 3.973 3.960 -0.002 0.000 0.216 78 G C 1.865 176.694 174.900 -0.118 0.000 1.162 78 G CA 0.895 46.041 45.100 0.076 0.000 0.777 78 G HN 0.577 nan 8.290 nan 0.000 0.539 79 A N 0.124 122.675 122.820 -0.449 0.000 1.930 79 A HA 0.136 4.454 4.320 -0.002 0.000 0.217 79 A C 2.567 179.910 177.584 -0.401 0.000 1.175 79 A CA 1.649 53.097 52.037 -0.981 0.000 0.627 79 A CB -0.513 17.850 19.000 -1.061 0.000 0.815 79 A HN 0.233 nan 8.150 nan 0.000 0.443 80 V N 0.147 119.942 119.914 -0.199 0.000 2.358 80 V HA -0.236 3.882 4.120 -0.002 0.000 0.246 80 V C 2.527 178.611 176.094 -0.016 0.000 1.047 80 V CA 1.866 64.117 62.300 -0.082 0.000 1.035 80 V CB -0.724 31.077 31.823 -0.036 0.000 0.658 80 V HN 0.569 nan 8.190 nan 0.000 0.452 81 L N 0.548 121.787 121.223 0.028 0.000 2.093 81 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 81 L C 2.736 179.631 176.870 0.042 0.000 1.085 81 L CA 1.756 56.635 54.840 0.065 0.000 0.755 81 L CB -0.729 41.389 42.059 0.099 0.000 0.904 81 L HN 0.520 nan 8.230 nan 0.000 0.435 82 S N 0.182 115.900 115.700 0.029 0.000 2.399 82 S HA -0.195 4.273 4.470 -0.002 0.000 0.231 82 S C 2.120 176.751 174.600 0.052 0.000 1.022 82 S CA 0.952 59.200 58.200 0.080 0.000 0.983 82 S CB -0.193 63.136 63.200 0.216 0.000 0.803 82 S HN 0.372 nan 8.310 nan 0.000 0.480 83 R N 0.182 120.687 120.500 0.008 0.000 2.090 83 R HA 0.056 4.394 4.340 -0.002 0.000 0.228 83 R C 2.327 178.642 176.300 0.025 0.000 1.110 83 R CA 1.335 57.444 56.100 0.015 0.000 0.973 83 R CB -0.599 29.696 30.300 -0.008 0.000 0.869 83 R HN 0.367 nan 8.270 nan 0.000 0.440 84 V N 1.517 121.447 119.914 0.027 0.000 2.343 84 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 84 V C 1.457 177.569 176.094 0.030 0.000 1.051 84 V CA 1.899 64.218 62.300 0.032 0.000 1.036 84 V CB -0.415 31.433 31.823 0.042 0.000 0.654 84 V HN 0.226 nan 8.190 nan 0.000 0.451 85 D N 0.638 121.058 120.400 0.034 0.000 2.144 85 D HA -0.086 4.553 4.640 -0.002 0.000 0.199 85 D C 2.034 178.354 176.300 0.033 0.000 0.984 85 D CA 1.562 55.582 54.000 0.033 0.000 0.834 85 D CB -0.260 40.565 40.800 0.042 0.000 0.955 85 D HN 0.462 nan 8.370 nan 0.000 0.465 86 A N -0.631 122.212 122.820 0.038 0.000 2.235 86 A HA 0.390 4.709 4.320 -0.002 0.000 0.208 86 A C 1.871 179.473 177.584 0.030 0.000 1.172 86 A CA 1.241 53.301 52.037 0.037 0.000 0.786 86 A CB -0.253 18.775 19.000 0.047 0.000 0.804 86 A HN 0.268 nan 8.150 nan 0.000 0.479 87 G N -0.820 107.996 108.800 0.027 0.000 2.199 87 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.254 87 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.254 87 G C 0.754 175.668 174.900 0.024 0.000 0.982 87 G CA 0.549 45.663 45.100 0.023 0.000 0.632 87 G HN 0.677 nan 8.290 nan 0.000 0.529 88 Q N -0.149 119.666 119.800 0.025 0.000 2.444 88 Q HA 0.400 4.739 4.340 -0.002 0.000 0.206 88 Q C 0.744 176.757 176.000 0.022 0.000 0.948 88 Q CA 1.224 57.042 55.803 0.024 0.000 0.946 88 Q CB 0.410 29.163 28.738 0.025 0.000 1.027 88 Q HN 0.571 nan 8.270 nan 0.000 0.513 89 E N 0.249 120.462 120.200 0.022 0.000 2.412 89 E HA 0.293 4.641 4.350 -0.002 0.000 0.279 89 E C -1.808 174.807 176.600 0.025 0.000 0.984 89 E CA -0.609 55.804 56.400 0.022 0.000 0.788 89 E CB 1.514 31.224 29.700 0.018 0.000 1.277 89 E HN -0.146 nan 8.360 nan 0.000 0.455 90 Q N 2.134 121.950 119.800 0.026 0.000 2.340 90 Q HA 0.451 4.789 4.340 -0.002 0.000 0.268 90 Q C 0.217 176.238 176.000 0.036 0.000 1.031 90 Q CA -0.299 55.521 55.803 0.028 0.000 0.804 90 Q CB 1.878 30.630 28.738 0.023 0.000 1.286 90 Q HN 0.745 nan 8.270 nan 0.000 0.448 91 L N 0.790 122.043 121.223 0.049 0.000 2.191 91 L HA -0.078 4.261 4.340 -0.002 0.000 0.212 91 L C 1.565 178.466 176.870 0.052 0.000 1.103 91 L CA 1.466 56.350 54.840 0.072 0.000 0.769 91 L CB 0.020 42.137 42.059 0.097 0.000 0.908 91 L HN 0.876 nan 8.230 nan 0.000 0.438 92 G N -0.842 107.980 108.800 0.035 0.000 2.813 92 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.209 92 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.209 92 G C 0.864 175.770 174.900 0.010 0.000 1.150 92 G CA -0.431 44.684 45.100 0.023 0.000 0.785 92 G HN 0.178 nan 8.290 nan 0.000 0.535 93 R N 0.692 121.199 120.500 0.010 0.000 2.570 93 R HA 0.220 4.558 4.340 -0.002 0.000 0.277 93 R C 0.210 176.493 176.300 -0.027 0.000 1.039 93 R CA -0.402 55.697 56.100 -0.001 0.000 1.065 93 R CB 0.329 30.633 30.300 0.007 0.000 0.964 93 R HN 0.174 nan 8.270 nan 0.000 0.428 94 R N 5.244 125.711 120.500 -0.056 0.000 2.407 94 R HA 0.337 4.676 4.340 -0.002 0.000 0.303 94 R C -0.698 175.471 176.300 -0.219 0.000 0.981 94 R CA -0.517 55.498 56.100 -0.142 0.000 0.905 94 R CB 0.810 31.005 30.300 -0.174 0.000 1.099 94 R HN 0.539 nan 8.270 nan 0.000 0.459 95 I N 4.117 124.560 120.570 -0.212 0.000 2.433 95 I HA 0.301 4.469 4.170 -0.002 0.000 0.292 95 I C -0.603 175.418 176.117 -0.160 0.000 1.001 95 I CA -0.963 60.265 61.300 -0.120 0.000 1.119 95 I CB 1.866 39.877 38.000 0.019 0.000 1.289 95 I HN 0.750 nan 8.210 nan 0.000 0.438 96 H N 5.153 124.290 119.070 0.113 0.000 2.492 96 H HA 0.648 5.203 4.556 -0.002 0.000 0.345 96 H C -0.996 174.395 175.328 0.105 0.000 1.136 96 H CA -0.388 55.670 56.048 0.017 0.000 1.202 96 H CB 1.811 31.551 29.762 -0.036 0.000 1.524 96 H HN 0.499 nan 8.280 nan 0.000 0.506 97 Y N -1.032 119.347 120.300 0.130 0.000 2.829 97 Y HA 0.750 5.299 4.550 -0.002 0.000 0.322 97 Y C -0.560 175.377 175.900 0.061 0.000 1.357 97 Y CA -1.261 56.882 58.100 0.072 0.000 1.081 97 Y CB 0.815 39.303 38.460 0.045 0.000 1.339 97 Y HN 0.690 nan 8.280 nan 0.000 0.469 98 S N -1.080 114.716 115.700 0.160 0.000 2.806 98 S HA 0.273 4.741 4.470 -0.002 0.000 0.306 98 S C 0.458 175.129 174.600 0.119 0.000 1.167 98 S CA -0.398 57.835 58.200 0.056 0.000 0.847 98 S CB 1.734 64.952 63.200 0.030 0.000 1.216 98 S HN 0.862 nan 8.310 nan 0.000 0.532 99 Q N 0.852 120.689 119.800 0.062 0.000 2.197 99 Q HA -0.179 4.160 4.340 -0.002 0.000 0.207 99 Q C 1.399 177.435 176.000 0.060 0.000 0.984 99 Q CA 2.527 58.367 55.803 0.063 0.000 0.869 99 Q CB -0.735 28.020 28.738 0.029 0.000 0.906 99 Q HN 0.811 nan 8.270 nan 0.000 0.426 100 N N -0.184 118.545 118.700 0.049 0.000 2.381 100 N HA -0.104 4.634 4.740 -0.002 0.000 0.182 100 N C 0.663 176.192 175.510 0.032 0.000 1.025 100 N CA 1.005 54.073 53.050 0.030 0.000 0.888 100 N CB 0.142 38.638 38.487 0.016 0.000 0.965 100 N HN 0.253 nan 8.380 nan 0.000 0.438 101 D N 0.465 120.904 120.400 0.066 0.000 2.347 101 D HA 0.044 4.682 4.640 -0.002 0.000 0.213 101 D C 0.179 176.501 176.300 0.037 0.000 0.985 101 D CA 0.252 54.282 54.000 0.050 0.000 0.879 101 D CB 0.244 41.103 40.800 0.099 0.000 0.919 101 D HN 0.256 nan 8.370 nan 0.000 0.526 102 L N 1.778 123.035 121.223 0.057 0.000 2.410 102 L HA 0.107 4.445 4.340 -0.002 0.000 0.273 102 L C 0.485 177.372 176.870 0.028 0.000 1.144 102 L CA -0.361 54.504 54.840 0.041 0.000 0.863 102 L CB 0.986 43.081 42.059 0.060 0.000 1.140 102 L HN -0.175 nan 8.230 nan 0.000 0.463 103 V N 0.245 120.175 119.914 0.026 0.000 3.103 103 V HA 0.496 4.615 4.120 -0.002 0.000 0.318 103 V C 0.006 176.130 176.094 0.049 0.000 1.114 103 V CA -1.176 61.149 62.300 0.042 0.000 1.020 103 V CB 1.599 33.459 31.823 0.061 0.000 1.085 103 V HN 0.698 nan 8.190 nan 0.000 0.446 104 E N 0.530 120.772 120.200 0.071 0.000 2.437 104 E HA 0.031 4.380 4.350 -0.002 0.000 0.263 104 E C -0.509 176.181 176.600 0.149 0.000 1.030 104 E CA 0.352 56.808 56.400 0.094 0.000 0.934 104 E CB -0.024 29.741 29.700 0.109 0.000 0.943 104 E HN 0.996 nan 8.360 nan 0.000 0.444 105 Y N 0.660 120.974 120.300 0.024 0.000 3.128 105 Y HA -0.262 4.287 4.550 -0.002 0.000 0.187 105 Y C -0.672 175.236 175.900 0.014 0.000 1.597 105 Y CA 0.623 58.735 58.100 0.021 0.000 1.183 105 Y CB -1.396 37.079 38.460 0.026 0.000 1.454 105 Y HN 0.413 nan 8.280 nan 0.000 0.460 106 S N 1.443 116.966 115.700 -0.295 0.000 2.474 106 S HA 0.196 4.665 4.470 -0.002 0.000 0.224 106 S C -1.298 173.178 174.600 -0.206 0.000 1.209 106 S CA -0.161 57.916 58.200 -0.204 0.000 1.212 106 S CB 0.709 63.861 63.200 -0.080 0.000 1.137 106 S HN 0.384 nan 8.310 nan 0.000 0.446 107 P HA -0.090 nan 4.420 nan 0.000 0.216 107 P C 1.247 178.490 177.300 -0.095 0.000 1.150 107 P CA 1.039 64.007 63.100 -0.219 0.000 0.843 107 P CB 0.122 31.652 31.700 -0.283 0.000 0.787 108 V N -0.056 119.815 119.914 -0.071 0.000 2.575 108 V HA -0.100 4.018 4.120 -0.002 0.000 0.242 108 V C 2.736 178.921 176.094 0.152 0.000 1.045 108 V CA 2.203 64.527 62.300 0.041 0.000 1.065 108 V CB -1.814 30.016 31.823 0.011 0.000 0.717 108 V HN 0.212 nan 8.190 nan 0.000 0.467 109 T N 0.381 114.968 114.554 0.055 0.000 2.833 109 T HA -0.239 4.110 4.350 -0.002 0.000 0.269 109 T C 1.631 176.464 174.700 0.222 0.000 1.054 109 T CA 1.617 63.782 62.100 0.108 0.000 1.135 109 T CB -0.473 68.300 68.868 -0.158 0.000 0.869 109 T HN 0.776 nan 8.240 nan 0.000 0.466 110 E N 1.782 122.040 120.200 0.098 0.000 2.338 110 E HA -0.134 4.215 4.350 -0.002 0.000 0.197 110 E C 1.738 178.370 176.600 0.052 0.000 1.007 110 E CA 0.743 57.194 56.400 0.086 0.000 0.849 110 E CB -0.307 29.406 29.700 0.021 0.000 0.774 110 E HN 0.510 nan 8.360 nan 0.000 0.506 111 K N -0.090 120.320 120.400 0.017 0.000 2.404 111 K HA 0.091 4.409 4.320 -0.002 0.000 0.194 111 K C 0.596 176.982 176.600 -0.356 0.000 1.023 111 K CA 0.201 56.392 56.287 -0.159 0.000 1.094 111 K CB 0.314 32.680 32.500 -0.224 0.000 0.841 111 K HN 0.294 nan 8.250 nan 0.000 0.523 112 H N 0.177 119.297 119.070 0.083 0.000 2.567 112 H HA 0.174 4.728 4.556 -0.002 0.000 0.267 112 H C 1.424 176.735 175.328 -0.028 0.000 1.148 112 H CA -0.156 55.930 56.048 0.063 0.000 1.031 112 H CB 0.461 30.293 29.762 0.117 0.000 1.691 112 H HN 0.057 nan 8.280 nan 0.000 0.588 113 L N 0.746 121.979 121.223 0.016 0.000 2.021 113 L HA -0.267 4.072 4.340 -0.002 0.000 0.215 113 L C 2.882 179.631 176.870 -0.201 0.000 1.074 113 L CA 2.277 57.020 54.840 -0.161 0.000 0.760 113 L CB -0.341 41.684 42.059 -0.057 0.000 0.889 113 L HN 0.335 nan 8.230 nan 0.000 0.433 114 T N -2.218 112.284 114.554 -0.087 0.000 2.708 114 T HA -0.204 4.145 4.350 -0.002 0.000 0.266 114 T C 1.436 176.124 174.700 -0.020 0.000 1.037 114 T CA 1.791 63.857 62.100 -0.057 0.000 1.146 114 T CB -0.158 68.688 68.868 -0.036 0.000 0.865 114 T HN 0.358 nan 8.240 nan 0.000 0.435 115 D N 0.659 121.073 120.400 0.024 0.000 2.367 115 D HA 0.319 4.958 4.640 -0.002 0.000 0.207 115 D C 1.402 177.749 176.300 0.078 0.000 1.034 115 D CA 0.816 54.862 54.000 0.077 0.000 0.861 115 D CB 0.413 41.264 40.800 0.085 0.000 0.943 115 D HN 0.723 nan 8.370 nan 0.000 0.515 116 G N 1.157 109.945 108.800 -0.019 0.000 2.681 116 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.220 116 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.220 116 G C -0.574 174.350 174.900 0.039 0.000 1.353 116 G CA -0.331 44.727 45.100 -0.070 0.000 0.872 116 G HN 0.134 nan 8.290 nan 0.000 0.557 117 M N -0.065 119.556 119.600 0.035 0.000 2.578 117 M HA 0.490 4.969 4.480 -0.002 0.000 0.276 117 M C 0.355 176.618 176.300 -0.061 0.000 1.245 117 M CA -0.368 54.909 55.300 -0.040 0.000 0.871 117 M CB 2.434 35.001 32.600 -0.054 0.000 1.722 117 M HN 1.141 nan 8.290 nan 0.000 0.473 118 T N -1.476 113.037 114.554 -0.068 0.000 2.849 118 T HA 0.380 4.729 4.350 -0.002 0.000 0.284 118 T C 1.090 175.763 174.700 -0.045 0.000 1.004 118 T CA -0.879 61.193 62.100 -0.048 0.000 1.021 118 T CB 1.127 69.982 68.868 -0.021 0.000 1.013 118 T HN 0.415 nan 8.240 nan 0.000 0.527 119 V N 1.259 121.158 119.914 -0.025 0.000 2.324 119 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 119 V C 2.997 179.075 176.094 -0.027 0.000 1.060 119 V CA 2.448 64.732 62.300 -0.026 0.000 1.042 119 V CB -1.062 30.765 31.823 0.006 0.000 0.650 119 V HN 0.970 nan 8.190 nan 0.000 0.450 120 R N 0.360 120.890 120.500 0.050 0.000 2.083 120 R HA -0.233 4.106 4.340 -0.002 0.000 0.237 120 R C 2.199 178.505 176.300 0.010 0.000 1.137 120 R CA 2.297 58.493 56.100 0.160 0.000 0.951 120 R CB -0.318 30.106 30.300 0.207 0.000 0.851 120 R HN 0.623 nan 8.270 nan 0.000 0.434 121 E N 0.447 120.622 120.200 -0.041 0.000 2.204 121 E HA -0.147 4.201 4.350 -0.002 0.000 0.194 121 E C 2.071 178.547 176.600 -0.206 0.000 0.989 121 E CA 1.129 57.462 56.400 -0.111 0.000 0.824 121 E CB -0.025 29.597 29.700 -0.129 0.000 0.756 121 E HN 0.384 nan 8.360 nan 0.000 0.477 122 L N -0.029 121.070 121.223 -0.207 0.000 2.072 122 L HA -0.178 4.161 4.340 -0.002 0.000 0.205 122 L C 2.442 179.098 176.870 -0.357 0.000 1.079 122 L CA 0.643 55.342 54.840 -0.236 0.000 0.752 122 L CB -0.265 41.687 42.059 -0.180 0.000 0.906 122 L HN 0.295 nan 8.230 nan 0.000 0.436 123 c N -1.276 117.015 118.600 -0.515 0.000 2.440 123 c HA -0.150 4.419 4.570 -0.002 0.000 0.278 123 c C 3.358 176.786 174.090 -1.105 0.000 1.295 123 c CA 1.337 57.139 56.329 -0.877 0.000 1.738 123 c CB -0.495 41.217 42.510 -1.329 0.000 1.987 123 c HN 0.586 nan 8.230 nan 0.000 0.492 124 S N 0.495 115.574 115.700 -1.034 0.000 2.382 124 S HA -0.088 4.380 4.470 -0.002 0.000 0.228 124 S C 1.964 176.343 174.600 -0.370 0.000 1.027 124 S CA 1.605 59.357 58.200 -0.747 0.000 0.991 124 S CB -0.219 62.817 63.200 -0.273 0.000 0.823 124 S HN 0.609 nan 8.310 nan 0.000 0.469 125 A N 1.113 123.752 122.820 -0.301 0.000 1.897 125 A HA 0.365 4.683 4.320 -0.002 0.000 0.215 125 A C 2.452 179.928 177.584 -0.180 0.000 1.181 125 A CA 1.537 53.461 52.037 -0.189 0.000 0.620 125 A CB -1.277 17.628 19.000 -0.158 0.000 0.821 125 A HN 0.744 nan 8.150 nan 0.000 0.443 126 A N -0.112 122.561 122.820 -0.245 0.000 1.930 126 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 126 A C 2.104 179.573 177.584 -0.193 0.000 1.175 126 A CA 1.498 53.408 52.037 -0.212 0.000 0.627 126 A CB -0.496 18.342 19.000 -0.270 0.000 0.815 126 A HN 0.491 nan 8.150 nan 0.000 0.443 127 I N -0.397 120.030 120.570 -0.239 0.000 2.235 127 I HA -0.153 4.015 4.170 -0.002 0.000 0.241 127 I C 2.818 178.897 176.117 -0.063 0.000 1.085 127 I CA 1.754 62.967 61.300 -0.144 0.000 1.378 127 I CB -0.485 37.443 38.000 -0.120 0.000 1.076 127 I HN 0.500 nan 8.210 nan 0.000 0.415 128 T N -1.684 112.834 114.554 -0.061 0.000 3.023 128 T HA 0.022 4.371 4.350 -0.002 0.000 0.266 128 T C 1.436 176.140 174.700 0.006 0.000 1.093 128 T CA 0.718 62.813 62.100 -0.007 0.000 1.129 128 T CB 0.190 69.066 68.868 0.012 0.000 0.899 128 T HN 0.088 nan 8.240 nan 0.000 0.491 129 M N 0.146 119.746 119.600 0.000 0.000 2.289 129 M HA 0.410 4.889 4.480 -0.002 0.000 0.335 129 M C 0.838 177.233 176.300 0.159 0.000 0.961 129 M CA -0.007 55.327 55.300 0.057 0.000 1.018 129 M CB 0.180 32.784 32.600 0.007 0.000 1.678 129 M HN 0.291 nan 8.290 nan 0.000 0.589 130 S N 1.539 117.300 115.700 0.102 0.000 3.380 130 S HA -0.137 4.332 4.470 -0.002 0.000 0.300 130 S C 0.306 175.059 174.600 0.256 0.000 1.255 130 S CA 0.838 59.136 58.200 0.164 0.000 0.963 130 S CB -1.285 62.037 63.200 0.204 0.000 1.106 130 S HN 0.677 nan 8.310 nan 0.000 0.629 131 D N 1.205 121.657 120.400 0.086 0.000 2.570 131 D HA -0.006 4.633 4.640 -0.002 0.000 0.243 131 D C 1.181 177.500 176.300 0.032 0.000 1.171 131 D CA 0.277 54.268 54.000 -0.014 0.000 0.879 131 D CB 0.273 41.014 40.800 -0.098 0.000 1.143 131 D HN 0.268 nan 8.370 nan 0.000 0.511 132 N N 2.342 121.101 118.700 0.097 0.000 2.142 132 N HA -0.111 4.627 4.740 -0.002 0.000 0.186 132 N C 1.580 177.127 175.510 0.062 0.000 1.023 132 N CA 1.027 54.149 53.050 0.120 0.000 0.852 132 N CB -0.177 38.411 38.487 0.169 0.000 0.998 132 N HN 0.432 nan 8.380 nan 0.000 0.424 133 T N 1.126 115.676 114.554 -0.006 0.000 2.746 133 T HA -0.057 4.291 4.350 -0.002 0.000 0.267 133 T C 1.958 176.589 174.700 -0.115 0.000 1.039 133 T CA 1.335 63.397 62.100 -0.062 0.000 1.142 133 T CB -0.380 68.410 68.868 -0.130 0.000 0.866 133 T HN 0.318 nan 8.240 nan 0.000 0.444 134 A N 1.504 124.234 122.820 -0.150 0.000 1.917 134 A HA 0.002 4.320 4.320 -0.002 0.000 0.219 134 A C 2.613 180.136 177.584 -0.102 0.000 1.182 134 A CA 2.081 54.015 52.037 -0.171 0.000 0.633 134 A CB -1.097 17.796 19.000 -0.178 0.000 0.819 134 A HN 0.532 nan 8.150 nan 0.000 0.448 135 A N -0.125 122.668 122.820 -0.045 0.000 1.898 135 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 135 A C 1.924 179.586 177.584 0.129 0.000 1.181 135 A CA 1.685 53.729 52.037 0.013 0.000 0.620 135 A CB -0.598 18.432 19.000 0.050 0.000 0.819 135 A HN 0.529 nan 8.150 nan 0.000 0.442 136 N N 0.346 119.154 118.700 0.179 0.000 2.104 136 N HA -0.125 4.613 4.740 -0.002 0.000 0.190 136 N C 1.623 177.292 175.510 0.266 0.000 1.024 136 N CA 1.470 54.714 53.050 0.323 0.000 0.853 136 N CB -0.550 38.098 38.487 0.268 0.000 1.008 136 N HN 0.516 nan 8.380 nan 0.000 0.424 137 L N 0.345 121.623 121.223 0.091 0.000 2.046 137 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 137 L C 2.188 179.099 176.870 0.068 0.000 1.077 137 L CA 0.813 55.684 54.840 0.052 0.000 0.747 137 L CB -0.439 41.579 42.059 -0.069 0.000 0.896 137 L HN 0.122 nan 8.230 nan 0.000 0.432 138 L N -0.761 120.478 121.223 0.026 0.000 2.093 138 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 138 L C 2.524 179.417 176.870 0.039 0.000 1.085 138 L CA 1.015 55.858 54.840 0.005 0.000 0.755 138 L CB -0.412 41.616 42.059 -0.052 0.000 0.904 138 L HN 0.244 nan 8.230 nan 0.000 0.435 139 L N -0.654 120.616 121.223 0.077 0.000 2.042 139 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 139 L C 2.645 179.564 176.870 0.083 0.000 1.076 139 L CA 1.591 56.424 54.840 -0.011 0.000 0.749 139 L CB -0.590 41.330 42.059 -0.231 0.000 0.893 139 L HN 0.296 nan 8.230 nan 0.000 0.432 140 T N -1.487 113.250 114.554 0.305 0.000 2.652 140 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 140 T C 1.876 176.670 174.700 0.156 0.000 1.039 140 T CA 2.052 64.346 62.100 0.323 0.000 1.153 140 T CB -0.502 68.522 68.868 0.260 0.000 0.863 140 T HN 0.586 nan 8.240 nan 0.000 0.428 141 T N 1.740 116.353 114.554 0.098 0.000 2.849 141 T HA -0.104 4.244 4.350 -0.002 0.000 0.270 141 T C 1.870 176.591 174.700 0.036 0.000 1.066 141 T CA 1.407 63.541 62.100 0.057 0.000 1.130 141 T CB -0.857 68.032 68.868 0.034 0.000 0.864 141 T HN 0.679 nan 8.240 nan 0.000 0.481 142 I N -2.900 117.682 120.570 0.020 0.000 3.860 142 I HA 0.637 4.805 4.170 -0.002 0.000 0.319 142 I C 1.626 177.747 176.117 0.007 0.000 1.279 142 I CA 0.083 61.379 61.300 -0.007 0.000 1.220 142 I CB -0.134 37.831 38.000 -0.057 0.000 1.027 142 I HN 0.345 nan 8.210 nan 0.000 0.428 143 G N 0.603 109.426 108.800 0.038 0.000 2.154 143 G HA2 0.161 4.119 3.960 -0.002 0.000 0.186 143 G HA3 0.161 4.119 3.960 -0.002 0.000 0.186 143 G C 0.629 175.549 174.900 0.035 0.000 1.000 143 G CA -0.301 44.831 45.100 0.052 0.000 0.664 143 G HN 1.446 nan 8.290 nan 0.000 0.513 144 G N -0.881 107.895 108.800 -0.040 0.000 2.728 144 G HA2 0.164 4.122 3.960 -0.002 0.000 0.294 144 G HA3 0.164 4.122 3.960 -0.002 0.000 0.294 144 G C -0.918 173.777 174.900 -0.342 0.000 1.342 144 G CA 0.201 45.139 45.100 -0.271 0.000 0.866 144 G HN 0.541 nan 8.290 nan 0.000 0.534 145 P HA -0.114 nan 4.420 nan 0.000 0.216 145 P C 1.888 179.079 177.300 -0.181 0.000 1.150 145 P CA 2.347 65.216 63.100 -0.386 0.000 0.843 145 P CB -0.068 31.368 31.700 -0.440 0.000 0.787 146 K N -0.009 120.319 120.400 -0.119 0.000 2.097 146 K HA -0.172 4.146 4.320 -0.002 0.000 0.206 146 K C 1.758 178.341 176.600 -0.027 0.000 1.049 146 K CA 1.434 57.688 56.287 -0.056 0.000 0.933 146 K CB -0.442 32.042 32.500 -0.027 0.000 0.717 146 K HN -0.005 nan 8.250 nan 0.000 0.442 147 E N 0.793 120.978 120.200 -0.026 0.000 2.158 147 E HA -0.114 4.234 4.350 -0.002 0.000 0.191 147 E C 2.032 178.663 176.600 0.052 0.000 0.982 147 E CA 0.597 57.006 56.400 0.015 0.000 0.823 147 E CB -0.210 29.497 29.700 0.011 0.000 0.766 147 E HN 0.287 nan 8.360 nan 0.000 0.468 148 L N 1.402 122.627 121.223 0.003 0.000 2.017 148 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 148 L C 2.145 179.098 176.870 0.139 0.000 1.073 148 L CA 1.890 56.765 54.840 0.058 0.000 0.745 148 L CB -1.015 41.040 42.059 -0.006 0.000 0.894 148 L HN 0.005 nan 8.230 nan 0.000 0.432 149 T N 0.023 114.610 114.554 0.055 0.000 2.720 149 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 149 T C 1.877 176.642 174.700 0.108 0.000 1.037 149 T CA 1.469 63.608 62.100 0.066 0.000 1.144 149 T CB -0.556 68.316 68.868 0.005 0.000 0.864 149 T HN 0.536 nan 8.240 nan 0.000 0.444 150 A N 0.720 123.595 122.820 0.092 0.000 1.969 150 A HA 0.017 4.336 4.320 -0.002 0.000 0.218 150 A C 1.982 179.674 177.584 0.179 0.000 1.169 150 A CA 1.127 53.224 52.037 0.100 0.000 0.635 150 A CB -0.859 18.173 19.000 0.052 0.000 0.810 150 A HN 0.520 nan 8.150 nan 0.000 0.445 151 F N 0.630 120.615 119.950 0.057 0.000 2.146 151 F HA -0.095 4.430 4.527 -0.002 0.000 0.298 151 F C 1.799 177.649 175.800 0.083 0.000 1.096 151 F CA 1.544 59.583 58.000 0.064 0.000 1.275 151 F CB -0.216 38.813 39.000 0.049 0.000 1.008 151 F HN 0.137 nan 8.300 nan 0.000 0.480 152 L N -0.541 120.744 121.223 0.103 0.000 2.056 152 L HA -0.225 4.114 4.340 -0.002 0.000 0.207 152 L C 2.527 179.401 176.870 0.006 0.000 1.078 152 L CA 1.768 56.614 54.840 0.009 0.000 0.749 152 L CB -1.144 40.991 42.059 0.127 0.000 0.901 152 L HN 0.229 nan 8.230 nan 0.000 0.433 153 H N 0.452 119.523 119.070 0.002 0.000 2.352 153 H HA -0.170 4.385 4.556 -0.002 0.000 0.299 153 H C 2.140 177.484 175.328 0.027 0.000 1.097 153 H CA 1.848 57.907 56.048 0.018 0.000 1.311 153 H CB 0.108 29.822 29.762 -0.080 0.000 1.377 153 H HN 0.217 nan 8.280 nan 0.000 0.504 154 N N 0.176 118.903 118.700 0.045 0.000 2.453 154 N HA -0.093 4.645 4.740 -0.002 0.000 0.183 154 N C 1.393 176.833 175.510 -0.116 0.000 1.041 154 N CA 1.339 54.381 53.050 -0.013 0.000 0.900 154 N CB -0.023 38.461 38.487 -0.006 0.000 0.961 154 N HN 0.648 nan 8.380 nan 0.000 0.443 155 M N -2.976 116.503 119.600 -0.202 0.000 2.453 155 M HA 0.377 4.855 4.480 -0.002 0.000 0.239 155 M C 0.860 177.076 176.300 -0.139 0.000 1.151 155 M CA 0.348 55.526 55.300 -0.203 0.000 0.989 155 M CB 0.703 33.109 32.600 -0.323 0.000 1.548 155 M HN -0.066 nan 8.290 nan 0.000 0.479 156 G N 0.421 109.145 108.800 -0.126 0.000 2.176 156 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.232 156 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.232 156 G C -0.539 174.238 174.900 -0.206 0.000 0.986 156 G CA 0.119 45.100 45.100 -0.198 0.000 0.643 156 G HN 0.589 nan 8.290 nan 0.000 0.522 157 D N 0.334 120.703 120.400 -0.052 0.000 2.428 157 D HA 0.395 5.033 4.640 -0.002 0.000 0.221 157 D C 0.885 177.278 176.300 0.156 0.000 1.123 157 D CA -0.379 53.624 54.000 0.005 0.000 0.869 157 D CB -0.131 40.682 40.800 0.022 0.000 1.032 157 D HN 0.556 nan 8.370 nan 0.000 0.506 158 H N 1.775 120.798 119.070 -0.078 0.000 2.505 158 H HA 0.154 4.709 4.556 -0.002 0.000 0.289 158 H C 1.089 176.434 175.328 0.029 0.000 1.052 158 H CA -0.343 55.694 56.048 -0.020 0.000 1.156 158 H CB 1.330 31.062 29.762 -0.049 0.000 1.507 158 H HN 0.188 nan 8.280 nan 0.000 0.548 159 V N -0.304 119.687 119.914 0.128 0.000 2.996 159 V HA -0.033 4.086 4.120 -0.002 0.000 0.235 159 V C 1.003 177.136 176.094 0.065 0.000 1.205 159 V CA 0.602 62.952 62.300 0.083 0.000 1.225 159 V CB 0.845 32.703 31.823 0.058 0.000 0.995 159 V HN 0.197 nan 8.190 nan 0.000 0.484 160 T N 4.570 119.166 114.554 0.070 0.000 2.888 160 T HA 0.359 4.708 4.350 -0.002 0.000 0.301 160 T C -0.075 174.656 174.700 0.052 0.000 1.001 160 T CA 0.202 62.339 62.100 0.061 0.000 1.147 160 T CB -0.034 68.884 68.868 0.083 0.000 0.931 160 T HN 0.583 nan 8.240 nan 0.000 0.541 161 R N 2.008 122.519 120.500 0.018 0.000 2.604 161 R HA 0.690 5.028 4.340 -0.002 0.000 0.281 161 R C -1.904 174.364 176.300 -0.054 0.000 1.020 161 R CA -1.136 54.961 56.100 -0.005 0.000 0.899 161 R CB 1.061 31.353 30.300 -0.012 0.000 1.205 161 R HN 0.397 nan 8.270 nan 0.000 0.450 162 L N 2.065 123.233 121.223 -0.092 0.000 2.296 162 L HA 0.414 4.752 4.340 -0.002 0.000 0.286 162 L C -0.728 176.028 176.870 -0.190 0.000 1.023 162 L CA 0.246 54.966 54.840 -0.199 0.000 0.812 162 L CB 1.836 43.722 42.059 -0.288 0.000 1.223 162 L HN 0.850 nan 8.230 nan 0.000 0.421 163 D N 2.087 122.371 120.400 -0.193 0.000 2.469 163 D HA 0.239 4.877 4.640 -0.002 0.000 0.240 163 D C 0.094 176.312 176.300 -0.137 0.000 1.087 163 D CA 0.143 54.061 54.000 -0.135 0.000 0.876 163 D CB 0.563 41.316 40.800 -0.078 0.000 1.160 163 D HN 0.388 nan 8.370 nan 0.000 0.497 164 R N -0.749 119.644 120.500 -0.178 0.000 2.950 164 R HA 0.581 4.919 4.340 -0.002 0.000 0.253 164 R C -1.143 175.031 176.300 -0.210 0.000 1.168 164 R CA -0.895 55.166 56.100 -0.064 0.000 1.014 164 R CB 1.140 31.456 30.300 0.026 0.000 1.228 164 R HN -0.070 nan 8.270 nan 0.000 0.487 165 W N 0.093 121.343 121.300 -0.085 0.000 2.767 165 W HA 0.376 5.035 4.660 -0.002 0.000 0.375 165 W C 0.071 176.571 176.519 -0.032 0.000 1.461 165 W CA -0.570 56.737 57.345 -0.064 0.000 1.415 165 W CB 0.320 29.769 29.460 -0.018 0.000 1.581 165 W HN 0.117 nan 8.180 nan 0.000 0.672 166 E N 2.037 122.411 120.200 0.291 0.000 2.283 166 E HA 0.146 4.495 4.350 -0.002 0.000 0.278 166 E C -1.687 175.019 176.600 0.176 0.000 1.027 166 E CA -1.374 55.154 56.400 0.213 0.000 0.843 166 E CB 1.356 31.203 29.700 0.245 0.000 1.062 166 E HN 0.099 nan 8.360 nan 0.000 0.401 167 P HA 0.195 nan 4.420 nan 0.000 0.274 167 P C 0.368 177.720 177.300 0.087 0.000 1.352 167 P CA 0.092 63.261 63.100 0.116 0.000 0.947 167 P CB 0.580 32.340 31.700 0.101 0.000 1.437 168 E N 0.699 120.951 120.200 0.087 0.000 2.267 168 E HA -0.142 4.207 4.350 -0.002 0.000 0.197 168 E C 1.669 178.292 176.600 0.038 0.000 0.998 168 E CA 1.034 57.471 56.400 0.062 0.000 0.830 168 E CB -0.767 28.976 29.700 0.070 0.000 0.751 168 E HN 0.288 nan 8.360 nan 0.000 0.491 169 L N -0.787 120.451 121.223 0.025 0.000 2.549 169 L HA -0.006 4.332 4.340 -0.002 0.000 0.229 169 L C 1.045 177.913 176.870 -0.002 0.000 1.158 169 L CA 1.273 56.097 54.840 -0.027 0.000 0.842 169 L CB -0.202 41.783 42.059 -0.123 0.000 0.952 169 L HN -0.037 nan 8.230 nan 0.000 0.452 170 N N 0.473 119.191 118.700 0.031 0.000 2.322 170 N HA -0.060 4.678 4.740 -0.002 0.000 0.194 170 N C 1.339 176.867 175.510 0.030 0.000 1.126 170 N CA 0.354 53.428 53.050 0.040 0.000 0.845 170 N CB 0.221 38.739 38.487 0.053 0.000 0.976 170 N HN 0.624 nan 8.380 nan 0.000 0.475 171 E N 1.384 121.597 120.200 0.021 0.000 2.118 171 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 171 E C 0.463 177.072 176.600 0.014 0.000 0.992 171 E CA 1.087 57.497 56.400 0.017 0.000 0.804 171 E CB -0.019 29.688 29.700 0.012 0.000 0.741 171 E HN 0.293 nan 8.360 nan 0.000 0.458 172 A N 0.141 122.966 122.820 0.009 0.000 2.822 172 A HA -0.204 4.115 4.320 -0.002 0.000 0.287 172 A C 0.342 177.924 177.584 -0.003 0.000 1.479 172 A CA 0.507 52.548 52.037 0.006 0.000 0.779 172 A CB -2.267 16.748 19.000 0.025 0.000 1.022 172 A HN 0.329 nan 8.150 nan 0.000 0.532 173 I N 0.963 121.528 120.570 -0.008 0.000 2.668 173 I HA 0.053 4.222 4.170 -0.002 0.000 0.285 173 I C -1.556 174.547 176.117 -0.024 0.000 1.168 173 I CA -0.980 60.312 61.300 -0.012 0.000 1.424 173 I CB 0.243 38.236 38.000 -0.012 0.000 1.377 173 I HN 0.158 nan 8.210 nan 0.000 0.560 174 P HA 0.012 nan 4.420 nan 0.000 0.262 174 P C 0.174 177.447 177.300 -0.046 0.000 1.182 174 P CA 0.407 63.484 63.100 -0.038 0.000 0.761 174 P CB 0.290 31.974 31.700 -0.028 0.000 0.795 175 N N -1.120 117.541 118.700 -0.066 0.000 2.936 175 N HA -0.176 4.563 4.740 -0.002 0.000 0.236 175 N C 0.028 175.505 175.510 -0.056 0.000 0.930 175 N CA 1.164 54.175 53.050 -0.065 0.000 0.966 175 N CB -1.564 36.894 38.487 -0.048 0.000 1.090 175 N HN 0.512 nan 8.380 nan 0.000 0.592 176 D N 1.205 121.574 120.400 -0.051 0.000 2.350 176 D HA 0.181 4.820 4.640 -0.002 0.000 0.249 176 D C 0.980 177.250 176.300 -0.051 0.000 1.119 176 D CA 0.254 54.228 54.000 -0.043 0.000 0.886 176 D CB 0.733 41.513 40.800 -0.033 0.000 1.195 176 D HN 0.156 nan 8.370 nan 0.000 0.437 177 E N 1.766 121.940 120.200 -0.044 0.000 2.385 177 E HA 0.037 4.386 4.350 -0.002 0.000 0.194 177 E C 0.275 176.849 176.600 -0.043 0.000 1.013 177 E CA 0.012 56.386 56.400 -0.045 0.000 0.866 177 E CB 0.401 30.081 29.700 -0.034 0.000 0.832 177 E HN 0.307 nan 8.360 nan 0.000 0.500 178 R N 1.852 122.327 120.500 -0.042 0.000 2.623 178 R HA -0.046 4.293 4.340 -0.002 0.000 0.271 178 R C -0.232 176.032 176.300 -0.059 0.000 1.043 178 R CA 0.394 56.466 56.100 -0.047 0.000 1.083 178 R CB 0.218 30.494 30.300 -0.040 0.000 0.974 178 R HN 0.085 nan 8.270 nan 0.000 0.436 179 D N 0.241 120.594 120.400 -0.078 0.000 2.772 179 D HA -0.161 4.477 4.640 -0.002 0.000 0.233 179 D C -0.147 176.110 176.300 -0.072 0.000 1.143 179 D CA 1.780 55.721 54.000 -0.099 0.000 0.700 179 D CB -1.091 39.644 40.800 -0.109 0.000 1.076 179 D HN 0.736 nan 8.370 nan 0.000 0.430 180 T N -4.001 110.518 114.554 -0.058 0.000 2.926 180 T HA 0.737 5.086 4.350 -0.002 0.000 0.289 180 T C 0.087 174.764 174.700 -0.038 0.000 1.054 180 T CA -0.476 61.587 62.100 -0.062 0.000 1.015 180 T CB 3.436 72.266 68.868 -0.063 0.000 1.167 180 T HN 0.032 nan 8.240 nan 0.000 0.526 181 T N -0.179 114.345 114.554 -0.050 0.000 2.778 181 T HA 0.671 5.020 4.350 -0.002 0.000 0.293 181 T C -1.481 173.247 174.700 0.048 0.000 1.144 181 T CA -0.899 61.206 62.100 0.009 0.000 1.010 181 T CB 1.531 70.424 68.868 0.042 0.000 1.325 181 T HN 0.733 nan 8.240 nan 0.000 0.515 182 M N 1.881 121.545 119.600 0.106 0.000 2.528 182 M HA 0.383 4.861 4.480 -0.002 0.000 0.321 182 M C -1.825 174.598 176.300 0.205 0.000 1.153 182 M CA -2.251 53.153 55.300 0.173 0.000 0.951 182 M CB 2.461 35.130 32.600 0.116 0.000 1.705 182 M HN 0.378 nan 8.290 nan 0.000 0.451 183 P HA -0.176 nan 4.420 nan 0.000 0.216 183 P C 0.916 178.276 177.300 0.101 0.000 1.153 183 P CA 1.716 64.928 63.100 0.187 0.000 0.858 183 P CB 0.034 31.809 31.700 0.125 0.000 0.789 184 A N -0.372 122.495 122.820 0.080 0.000 1.930 184 A HA -0.079 4.239 4.320 -0.002 0.000 0.217 184 A C 2.306 179.915 177.584 0.041 0.000 1.175 184 A CA 2.001 54.062 52.037 0.040 0.000 0.627 184 A CB -1.535 17.478 19.000 0.022 0.000 0.815 184 A HN 0.195 nan 8.150 nan 0.000 0.443 185 A N -0.769 122.087 122.820 0.060 0.000 1.877 185 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 185 A C 2.193 179.817 177.584 0.067 0.000 1.186 185 A CA 2.263 54.331 52.037 0.052 0.000 0.620 185 A CB -0.509 18.527 19.000 0.060 0.000 0.822 185 A HN 0.579 nan 8.150 nan 0.000 0.443 186 M N 0.292 119.956 119.600 0.108 0.000 2.175 186 M HA 0.023 4.501 4.480 -0.002 0.000 0.264 186 M C 2.068 178.417 176.300 0.081 0.000 1.063 186 M CA 1.677 57.053 55.300 0.127 0.000 1.119 186 M CB -0.622 32.113 32.600 0.225 0.000 1.377 186 M HN 0.358 nan 8.290 nan 0.000 0.415 187 A N -0.678 122.174 122.820 0.053 0.000 1.902 187 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 187 A C 2.284 179.878 177.584 0.017 0.000 1.181 187 A CA 2.402 54.450 52.037 0.017 0.000 0.623 187 A CB -1.636 17.353 19.000 -0.018 0.000 0.818 187 A HN 0.691 nan 8.150 nan 0.000 0.443 188 T N -3.666 110.896 114.554 0.013 0.000 2.857 188 T HA -0.101 4.247 4.350 -0.002 0.000 0.266 188 T C 1.797 176.501 174.700 0.007 0.000 1.048 188 T CA 1.978 64.079 62.100 0.001 0.000 1.139 188 T CB -0.868 67.992 68.868 -0.014 0.000 0.874 188 T HN 0.284 nan 8.240 nan 0.000 0.455 189 T N 2.113 116.680 114.554 0.023 0.000 2.777 189 T HA 0.066 4.415 4.350 -0.002 0.000 0.266 189 T C 1.753 176.483 174.700 0.049 0.000 1.040 189 T CA 1.191 63.310 62.100 0.032 0.000 1.141 189 T CB -0.502 68.399 68.868 0.055 0.000 0.868 189 T HN 0.234 nan 8.240 nan 0.000 0.444 190 L N 1.455 122.713 121.223 0.058 0.000 2.083 190 L HA 0.064 4.402 4.340 -0.002 0.000 0.209 190 L C 2.474 179.375 176.870 0.051 0.000 1.083 190 L CA 1.695 56.574 54.840 0.066 0.000 0.752 190 L CB -0.546 41.551 42.059 0.064 0.000 0.899 190 L HN 0.073 nan 8.230 nan 0.000 0.433 191 R N -0.339 120.181 120.500 0.034 0.000 2.091 191 R HA -0.199 4.140 4.340 -0.002 0.000 0.238 191 R C 2.251 178.562 176.300 0.018 0.000 1.136 191 R CA 1.846 57.959 56.100 0.023 0.000 0.959 191 R CB -0.135 30.169 30.300 0.008 0.000 0.856 191 R HN 0.370 nan 8.270 nan 0.000 0.437 192 K N 0.248 120.656 120.400 0.013 0.000 2.097 192 K HA -0.101 4.217 4.320 -0.002 0.000 0.205 192 K C 2.152 178.767 176.600 0.024 0.000 1.050 192 K CA 1.243 57.534 56.287 0.006 0.000 0.938 192 K CB -0.102 32.391 32.500 -0.012 0.000 0.718 192 K HN 0.222 nan 8.250 nan 0.000 0.442 193 L N 0.767 122.019 121.223 0.048 0.000 2.056 193 L HA -0.152 4.186 4.340 -0.002 0.000 0.207 193 L C 2.138 179.045 176.870 0.063 0.000 1.078 193 L CA 1.073 55.959 54.840 0.076 0.000 0.749 193 L CB -0.169 41.956 42.059 0.109 0.000 0.901 193 L HN 0.212 nan 8.230 nan 0.000 0.433 194 L N -1.191 120.063 121.223 0.052 0.000 2.341 194 L HA -0.049 4.290 4.340 -0.002 0.000 0.214 194 L C 2.066 178.947 176.870 0.018 0.000 1.115 194 L CA 1.403 56.268 54.840 0.041 0.000 0.820 194 L CB -0.329 41.761 42.059 0.052 0.000 0.944 194 L HN 0.426 nan 8.230 nan 0.000 0.452 195 T N -4.889 109.673 114.554 0.013 0.000 3.009 195 T HA 0.201 4.549 4.350 -0.002 0.000 0.267 195 T C 0.912 175.611 174.700 -0.002 0.000 0.942 195 T CA 0.252 62.352 62.100 -0.001 0.000 0.883 195 T CB 0.264 69.127 68.868 -0.007 0.000 1.192 195 T HN 0.109 nan 8.240 nan 0.000 0.524 196 G N 0.734 109.536 108.800 0.003 0.000 2.621 196 G HA2 0.400 4.358 3.960 -0.002 0.000 0.271 196 G HA3 0.400 4.358 3.960 -0.002 0.000 0.271 196 G C 0.249 175.150 174.900 0.003 0.000 1.236 196 G CA -0.526 44.574 45.100 -0.001 0.000 0.958 196 G HN 0.406 nan 8.290 nan 0.000 0.512 197 E N -0.651 119.548 120.200 -0.000 0.000 2.489 197 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 197 E C 2.158 178.766 176.600 0.014 0.000 1.057 197 E CA -0.422 55.980 56.400 0.004 0.000 0.866 197 E CB 0.115 29.814 29.700 -0.001 0.000 0.916 197 E HN 0.323 nan 8.360 nan 0.000 0.500 198 L N 0.648 121.881 121.223 0.017 0.000 2.012 198 L HA -0.094 4.244 4.340 -0.002 0.000 0.210 198 L C 0.563 177.472 176.870 0.065 0.000 1.073 198 L CA 1.783 56.645 54.840 0.036 0.000 0.748 198 L CB -0.074 42.002 42.059 0.027 0.000 0.891 198 L HN -0.021 nan 8.230 nan 0.000 0.431 199 L N -0.685 120.574 121.223 0.061 0.000 2.334 199 L HA 0.376 4.714 4.340 -0.002 0.000 0.270 199 L C 0.451 177.339 176.870 0.031 0.000 1.018 199 L CA -0.630 54.246 54.840 0.061 0.000 0.811 199 L CB 1.444 43.541 42.059 0.063 0.000 1.271 199 L HN 0.129 nan 8.230 nan 0.000 0.443 200 T N -1.637 112.931 114.554 0.023 0.000 2.813 200 T HA 0.063 4.411 4.350 -0.002 0.000 0.297 200 T C 1.143 175.840 174.700 -0.005 0.000 1.036 200 T CA -0.700 61.404 62.100 0.007 0.000 1.044 200 T CB 0.948 69.818 68.868 0.003 0.000 0.993 200 T HN 0.401 nan 8.240 nan 0.000 0.535 201 L N 1.573 122.788 121.223 -0.013 0.000 2.013 201 L HA -0.085 4.254 4.340 -0.002 0.000 0.212 201 L C 2.794 179.643 176.870 -0.036 0.000 1.073 201 L CA 2.622 57.448 54.840 -0.023 0.000 0.753 201 L CB -2.084 39.960 42.059 -0.025 0.000 0.890 201 L HN 0.992 nan 8.230 nan 0.000 0.432 202 A N -1.503 121.295 122.820 -0.037 0.000 1.908 202 A HA -0.204 4.114 4.320 -0.002 0.000 0.218 202 A C 2.432 179.970 177.584 -0.077 0.000 1.181 202 A CA 2.125 54.129 52.037 -0.055 0.000 0.627 202 A CB -0.732 18.241 19.000 -0.045 0.000 0.818 202 A HN 0.550 nan 8.150 nan 0.000 0.445 203 S N -0.980 114.688 115.700 -0.054 0.000 2.387 203 S HA -0.076 4.393 4.470 -0.002 0.000 0.226 203 S C 2.046 176.605 174.600 -0.068 0.000 1.026 203 S CA 1.019 59.180 58.200 -0.065 0.000 0.972 203 S CB -0.255 62.938 63.200 -0.012 0.000 0.814 203 S HN 0.587 nan 8.310 nan 0.000 0.477 204 R N 0.930 121.408 120.500 -0.036 0.000 2.083 204 R HA -0.146 4.193 4.340 -0.002 0.000 0.237 204 R C 2.576 178.843 176.300 -0.056 0.000 1.137 204 R CA 1.582 57.669 56.100 -0.022 0.000 0.951 204 R CB -0.308 29.985 30.300 -0.011 0.000 0.851 204 R HN 0.252 nan 8.270 nan 0.000 0.434 205 Q N 0.554 120.306 119.800 -0.080 0.000 2.124 205 Q HA -0.229 4.109 4.340 -0.002 0.000 0.202 205 Q C 1.959 177.849 176.000 -0.182 0.000 0.977 205 Q CA 1.784 57.527 55.803 -0.099 0.000 0.850 205 Q CB -0.122 28.562 28.738 -0.090 0.000 0.901 205 Q HN 0.139 nan 8.270 nan 0.000 0.429 206 Q N -0.472 119.161 119.800 -0.278 0.000 2.124 206 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 206 Q C 1.776 177.364 176.000 -0.687 0.000 0.977 206 Q CA 1.432 56.893 55.803 -0.570 0.000 0.850 206 Q CB -0.535 27.824 28.738 -0.631 0.000 0.901 206 Q HN 0.468 nan 8.270 nan 0.000 0.429 207 L N -0.298 120.739 121.223 -0.310 0.000 2.017 207 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 207 L C 2.083 178.982 176.870 0.049 0.000 1.073 207 L CA 1.652 56.481 54.840 -0.019 0.000 0.745 207 L CB -0.573 41.534 42.059 0.080 0.000 0.894 207 L HN 0.364 nan 8.230 nan 0.000 0.432 208 I N -0.370 120.208 120.570 0.014 0.000 2.226 208 I HA -0.284 3.884 4.170 -0.002 0.000 0.245 208 I C 1.983 178.147 176.117 0.078 0.000 1.100 208 I CA 1.274 62.628 61.300 0.089 0.000 1.374 208 I CB -0.433 37.624 38.000 0.095 0.000 1.057 208 I HN 0.283 nan 8.210 nan 0.000 0.413 209 D N -0.102 120.274 120.400 -0.042 0.000 2.123 209 D HA -0.209 4.429 4.640 -0.002 0.000 0.196 209 D C 1.923 178.245 176.300 0.036 0.000 0.992 209 D CA 1.122 55.089 54.000 -0.055 0.000 0.833 209 D CB -0.209 40.471 40.800 -0.200 0.000 0.954 209 D HN 0.348 nan 8.370 nan 0.000 0.455 210 W N 0.595 121.907 121.300 0.019 0.000 2.381 210 W HA 0.024 4.683 4.660 -0.002 0.000 0.301 210 W C 2.353 178.869 176.519 -0.005 0.000 1.205 210 W CA 0.471 57.816 57.345 0.001 0.000 1.285 210 W CB -0.908 28.547 29.460 -0.007 0.000 1.133 210 W HN 0.090 nan 8.180 nan 0.000 0.521 211 M N -0.394 119.346 119.600 0.233 0.000 2.200 211 M HA -0.158 4.320 4.480 -0.002 0.000 0.265 211 M C 1.943 178.271 176.300 0.046 0.000 1.066 211 M CA 1.702 57.074 55.300 0.121 0.000 1.127 211 M CB -0.711 31.956 32.600 0.112 0.000 1.379 211 M HN -0.037 nan 8.290 nan 0.000 0.420 212 E N 0.923 121.143 120.200 0.034 0.000 2.204 212 E HA -0.038 4.311 4.350 -0.002 0.000 0.194 212 E C 0.613 177.196 176.600 -0.029 0.000 0.989 212 E CA 0.599 56.959 56.400 -0.067 0.000 0.824 212 E CB 0.265 29.935 29.700 -0.050 0.000 0.756 212 E HN 0.438 nan 8.360 nan 0.000 0.477 216 V N -2.698 117.231 119.914 0.026 0.000 3.528 216 V HA 0.518 4.637 4.120 -0.002 0.000 0.294 216 V C 0.967 177.064 176.094 0.005 0.000 1.404 216 V CA 0.494 62.812 62.300 0.030 0.000 1.065 216 V CB 1.044 32.901 31.823 0.057 0.000 0.904 216 V HN 0.103 nan 8.190 nan 0.000 0.435 217 A N 0.976 123.793 122.820 -0.005 0.000 2.415 217 A HA 0.590 4.908 4.320 -0.002 0.000 0.248 217 A C 1.952 179.523 177.584 -0.022 0.000 1.299 217 A CA 0.604 52.631 52.037 -0.017 0.000 0.899 217 A CB -0.670 18.317 19.000 -0.022 0.000 0.997 217 A HN 0.600 nan 8.150 nan 0.000 0.506 218 G N 2.029 110.818 108.800 -0.018 0.000 2.491 218 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.218 218 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.218 218 G C -0.075 174.808 174.900 -0.028 0.000 1.180 218 G CA 1.411 46.498 45.100 -0.023 0.000 0.774 218 G HN 0.544 nan 8.290 nan 0.000 0.562 219 P HA 0.179 nan 4.420 nan 0.000 0.249 219 P C 0.863 178.144 177.300 -0.031 0.000 1.241 219 P CA 0.238 63.322 63.100 -0.027 0.000 0.781 219 P CB 0.138 31.826 31.700 -0.020 0.000 1.088 220 L N -1.130 120.073 121.223 -0.032 0.000 2.617 220 L HA 0.234 4.573 4.340 -0.002 0.000 0.193 220 L C 2.499 179.346 176.870 -0.038 0.000 1.655 220 L CA -0.602 54.218 54.840 -0.033 0.000 3.079 220 L CB -1.052 40.989 42.059 -0.030 0.000 2.896 220 L HN -0.255 nan 8.230 nan 0.000 0.876 221 L N -0.152 121.051 121.223 -0.034 0.000 2.079 221 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 221 L C 2.767 179.601 176.870 -0.060 0.000 1.081 221 L CA 1.331 56.150 54.840 -0.036 0.000 0.752 221 L CB -0.508 41.543 42.059 -0.014 0.000 0.896 221 L HN 0.399 nan 8.230 nan 0.000 0.433 222 R N 0.009 120.474 120.500 -0.058 0.000 2.170 222 R HA -0.163 4.176 4.340 -0.002 0.000 0.242 222 R C 2.462 178.712 176.300 -0.082 0.000 1.145 222 R CA 1.613 57.670 56.100 -0.070 0.000 0.984 222 R CB -0.342 29.924 30.300 -0.058 0.000 0.869 222 R HN 0.461 nan 8.270 nan 0.000 0.455 223 S N -0.789 114.867 115.700 -0.073 0.000 2.561 223 S HA 0.065 4.533 4.470 -0.002 0.000 0.225 223 S C 1.619 176.158 174.600 -0.101 0.000 0.977 223 S CA 0.642 58.796 58.200 -0.077 0.000 0.926 223 S CB 0.525 63.690 63.200 -0.058 0.000 0.769 223 S HN 0.320 nan 8.310 nan 0.000 0.533 224 A N 0.143 122.889 122.820 -0.123 0.000 2.343 224 A HA 0.547 4.866 4.320 -0.002 0.000 0.223 224 A C 0.457 177.886 177.584 -0.259 0.000 1.214 224 A CA -0.411 51.529 52.037 -0.162 0.000 0.900 224 A CB -0.113 18.808 19.000 -0.132 0.000 0.942 224 A HN 0.470 nan 8.150 nan 0.000 0.507 225 L N 1.943 123.012 121.223 -0.258 0.000 2.410 225 L HA 0.365 4.704 4.340 -0.002 0.000 0.273 225 L C -2.352 174.255 176.870 -0.438 0.000 1.144 225 L CA -1.454 53.152 54.840 -0.391 0.000 0.863 225 L CB 0.510 42.433 42.059 -0.226 0.000 1.140 225 L HN 0.045 nan 8.230 nan 0.000 0.463 226 P HA 0.271 nan 4.420 nan 0.000 0.274 226 P C -1.147 176.011 177.300 -0.236 0.000 1.237 226 P CA -0.540 62.248 63.100 -0.520 0.000 0.793 226 P CB 0.665 31.921 31.700 -0.741 0.000 0.977 227 A N 1.520 124.293 122.820 -0.078 0.000 2.540 227 A HA 0.416 4.735 4.320 -0.002 0.000 0.239 227 A C 1.460 179.134 177.584 0.150 0.000 1.061 227 A CA 0.816 52.867 52.037 0.023 0.000 0.758 227 A CB -1.398 17.608 19.000 0.010 0.000 0.991 227 A HN 0.891 nan 8.150 nan 0.000 0.502 228 G N 0.521 109.411 108.800 0.149 0.000 2.195 228 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.246 228 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.246 228 G C -0.016 175.017 174.900 0.222 0.000 0.984 228 G CA 0.296 45.492 45.100 0.161 0.000 0.633 228 G HN 0.740 nan 8.290 nan 0.000 0.525 229 W N 0.118 121.384 121.300 -0.058 0.000 2.215 229 W HA 0.726 5.385 4.660 -0.002 0.000 0.342 229 W C 0.470 176.998 176.519 0.014 0.000 1.237 229 W CA -1.156 56.155 57.345 -0.057 0.000 1.283 229 W CB 0.199 29.573 29.460 -0.142 0.000 1.131 229 W HN 0.088 nan 8.180 nan 0.000 0.606 230 F N 3.478 123.480 119.950 0.087 0.000 2.399 230 F HA 0.641 5.167 4.527 -0.002 0.000 0.334 230 F C -0.740 175.119 175.800 0.098 0.000 1.097 230 F CA -1.332 56.701 58.000 0.056 0.000 1.076 230 F CB 0.515 39.511 39.000 -0.007 0.000 1.162 230 F HN 0.140 nan 8.300 nan 0.000 0.495 231 I N 4.685 124.744 120.570 -0.853 0.000 2.607 231 I HA 0.686 4.855 4.170 -0.002 0.000 0.290 231 I C -1.759 173.925 176.117 -0.722 0.000 1.129 231 I CA -0.572 60.406 61.300 -0.536 0.000 1.042 231 I CB 1.695 39.584 38.000 -0.185 0.000 1.242 231 I HN 0.794 nan 8.210 nan 0.000 0.421 232 A N 5.718 128.324 122.820 -0.357 0.000 2.357 232 A HA 0.748 5.067 4.320 -0.002 0.000 0.295 232 A C -1.576 175.994 177.584 -0.022 0.000 1.121 232 A CA -0.447 51.500 52.037 -0.149 0.000 0.742 232 A CB 0.841 19.875 19.000 0.057 0.000 1.181 232 A HN 0.711 nan 8.150 nan 0.000 0.454 233 D N 0.943 121.329 120.400 -0.023 0.000 2.652 233 D HA 0.785 5.424 4.640 -0.002 0.000 0.285 233 D C -0.833 175.470 176.300 0.004 0.000 1.173 233 D CA -0.698 53.299 54.000 -0.005 0.000 0.981 233 D CB 1.230 42.016 40.800 -0.024 0.000 1.440 233 D HN 0.308 nan 8.370 nan 0.000 0.485 234 K N -0.249 120.149 120.400 -0.004 0.000 2.589 234 K HA 0.506 4.824 4.320 -0.002 0.000 0.253 234 K C -1.258 175.333 176.600 -0.015 0.000 0.974 234 K CA -0.317 55.967 56.287 -0.005 0.000 0.835 234 K CB 1.472 33.973 32.500 0.002 0.000 1.272 234 K HN 0.621 nan 8.250 nan 0.000 0.444 235 S N 1.331 117.022 115.700 -0.015 0.000 2.758 235 S HA 0.961 5.430 4.470 -0.002 0.000 0.292 235 S C 0.155 174.759 174.600 0.007 0.000 1.131 235 S CA -0.388 57.803 58.200 -0.015 0.000 0.997 235 S CB 1.648 64.834 63.200 -0.023 0.000 1.111 235 S HN 0.856 nan 8.310 nan 0.000 0.552 236 G N -1.298 107.514 108.800 0.021 0.000 2.601 236 G HA2 0.725 4.683 3.960 -0.002 0.000 0.291 236 G HA3 0.725 4.683 3.960 -0.002 0.000 0.291 236 G C -1.513 173.405 174.900 0.031 0.000 1.456 236 G CA -0.349 44.774 45.100 0.039 0.000 0.804 236 G HN 1.244 nan 8.290 nan 0.000 0.499 237 A N -0.951 121.875 122.820 0.009 0.000 2.556 237 A HA 1.055 5.374 4.320 -0.002 0.000 0.294 237 A C 0.096 177.692 177.584 0.021 0.000 1.091 237 A CA 0.119 52.160 52.037 0.008 0.000 0.704 237 A CB 1.868 20.843 19.000 -0.042 0.000 1.300 237 A HN 2.311 nan 8.150 nan 0.000 0.406 238 G N -0.434 108.387 108.800 0.035 0.000 2.706 238 G HA2 0.571 4.529 3.960 -0.002 0.000 0.307 238 G HA3 0.571 4.529 3.960 -0.002 0.000 0.307 238 G C -1.191 173.731 174.900 0.036 0.000 1.307 238 G CA -0.632 44.491 45.100 0.039 0.000 0.790 238 G HN 0.653 nan 8.290 nan 0.000 0.503 239 E N -0.023 120.199 120.200 0.035 0.000 2.376 239 E HA 0.297 4.645 4.350 -0.002 0.000 0.254 239 E C 0.000 176.622 176.600 0.036 0.000 1.213 239 E CA -0.317 56.102 56.400 0.031 0.000 0.945 239 E CB 0.496 30.212 29.700 0.027 0.000 1.057 239 E HN 0.557 nan 8.360 nan 0.000 0.479 240 R N -0.497 120.022 120.500 0.031 0.000 3.516 240 R HA -0.223 4.116 4.340 -0.002 0.000 0.271 240 R C 0.819 177.146 176.300 0.046 0.000 1.098 240 R CA 0.446 56.566 56.100 0.034 0.000 0.732 240 R CB -2.282 28.037 30.300 0.030 0.000 1.152 240 R HN 0.999 nan 8.270 nan 0.000 0.455 241 G N -0.739 108.088 108.800 0.045 0.000 2.168 241 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.257 241 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.257 241 G C 0.106 175.050 174.900 0.073 0.000 0.997 241 G CA 0.430 45.561 45.100 0.052 0.000 0.708 241 G HN 0.440 nan 8.290 nan 0.000 0.520 242 S N -0.532 115.215 115.700 0.079 0.000 2.549 242 S HA 0.675 5.143 4.470 -0.002 0.000 0.279 242 S C 0.407 175.067 174.600 0.101 0.000 1.321 242 S CA 0.158 58.425 58.200 0.112 0.000 1.054 242 S CB 1.820 65.086 63.200 0.111 0.000 0.899 242 S HN 0.796 nan 8.310 nan 0.000 0.497 243 R N 0.502 121.080 120.500 0.130 0.000 2.629 243 R HA 0.668 5.006 4.340 -0.002 0.000 0.266 243 R C -0.688 175.691 176.300 0.131 0.000 1.051 243 R CA -0.056 56.102 56.100 0.098 0.000 0.895 243 R CB 1.446 31.780 30.300 0.057 0.000 1.246 243 R HN 0.877 nan 8.270 nan 0.000 0.459 244 G N 1.828 110.678 108.800 0.083 0.000 2.576 244 G HA2 0.598 4.557 3.960 -0.002 0.000 0.290 244 G HA3 0.598 4.557 3.960 -0.002 0.000 0.290 244 G C -1.896 172.937 174.900 -0.111 0.000 1.442 244 G CA -0.398 44.690 45.100 -0.021 0.000 0.792 244 G HN 0.668 nan 8.290 nan 0.000 0.491 245 I N 0.126 120.533 120.570 -0.272 0.000 2.787 245 I HA 0.651 4.819 4.170 -0.002 0.000 0.294 245 I C -1.212 174.755 176.117 -0.249 0.000 1.365 245 I CA -1.281 59.910 61.300 -0.182 0.000 1.029 245 I CB 2.137 40.079 38.000 -0.097 0.000 1.313 245 I HN 0.735 nan 8.210 nan 0.000 0.431 246 I N 4.505 124.990 120.570 -0.143 0.000 2.509 246 I HA 0.998 5.166 4.170 -0.002 0.000 0.293 246 I C -0.973 175.126 176.117 -0.030 0.000 1.020 246 I CA -0.402 60.838 61.300 -0.100 0.000 1.088 246 I CB 1.859 39.832 38.000 -0.046 0.000 1.267 246 I HN 0.667 nan 8.210 nan 0.000 0.430 247 A N 4.142 126.961 122.820 -0.001 0.000 2.594 247 A HA 0.904 5.222 4.320 -0.002 0.000 0.295 247 A C -1.283 176.355 177.584 0.091 0.000 1.071 247 A CA -0.496 51.566 52.037 0.041 0.000 0.685 247 A CB 1.679 20.702 19.000 0.039 0.000 1.285 247 A HN 1.278 nan 8.150 nan 0.000 0.405 248 A N 1.272 124.175 122.820 0.139 0.000 2.331 248 A HA 0.842 5.161 4.320 -0.002 0.000 0.320 248 A C -0.450 177.315 177.584 0.301 0.000 1.138 248 A CA -0.304 51.860 52.037 0.212 0.000 0.790 248 A CB 0.389 19.535 19.000 0.243 0.000 1.206 248 A HN 2.154 nan 8.150 nan 0.000 0.470 249 L N -0.014 121.417 121.223 0.346 0.000 2.600 249 L HA 1.077 5.415 4.340 -0.002 0.000 0.257 249 L C -0.269 176.829 176.870 0.379 0.000 1.048 249 L CA -0.608 54.470 54.840 0.397 0.000 0.869 249 L CB 1.935 44.183 42.059 0.316 0.000 1.482 249 L HN 1.319 nan 8.230 nan 0.000 0.408 250 G N -0.034 108.892 108.800 0.209 0.000 2.387 250 G HA2 0.535 4.493 3.960 -0.002 0.000 0.294 250 G HA3 0.535 4.493 3.960 -0.002 0.000 0.294 250 G C -3.454 170.966 174.900 -0.800 0.000 1.509 250 G CA -0.687 44.290 45.100 -0.206 0.000 0.806 250 G HN 0.511 nan 8.290 nan 0.000 0.546 251 P HA 0.283 nan 4.420 nan 0.000 0.274 251 P C -0.498 176.396 177.300 -0.677 0.000 1.256 251 P CA 0.178 62.279 63.100 -1.665 0.000 0.795 251 P CB 0.548 31.457 31.700 -1.319 0.000 1.038 252 D N -0.462 119.650 120.400 -0.480 0.000 2.772 252 D HA -0.183 4.455 4.640 -0.002 0.000 0.233 252 D C 0.910 177.137 176.300 -0.122 0.000 1.143 252 D CA 1.696 55.572 54.000 -0.207 0.000 0.700 252 D CB -1.922 38.778 40.800 -0.168 0.000 1.076 252 D HN 0.884 nan 8.370 nan 0.000 0.430 253 G N 0.329 109.092 108.800 -0.061 0.000 2.160 253 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.251 253 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.251 253 G C 0.133 175.003 174.900 -0.050 0.000 1.008 253 G CA 0.980 46.112 45.100 0.053 0.000 0.724 253 G HN 0.753 nan 8.290 nan 0.000 0.514 254 K N -0.917 119.397 120.400 -0.143 0.000 2.527 254 K HA 0.683 5.001 4.320 -0.002 0.000 0.260 254 K C -3.489 172.947 176.600 -0.273 0.000 0.937 254 K CA -2.192 53.870 56.287 -0.374 0.000 0.826 254 K CB 3.341 35.680 32.500 -0.267 0.000 1.359 254 K HN 0.028 nan 8.250 nan 0.000 0.434 255 P HA 0.112 nan 4.420 nan 0.000 0.282 255 P C -0.121 177.185 177.300 0.010 0.000 1.249 255 P CA -0.421 62.672 63.100 -0.012 0.000 0.806 255 P CB 1.312 33.024 31.700 0.020 0.000 0.984 256 S N 0.991 116.772 115.700 0.135 0.000 2.820 256 S HA 0.271 4.739 4.470 -0.002 0.000 0.265 256 S C 0.452 175.130 174.600 0.130 0.000 1.043 256 S CA -0.497 57.771 58.200 0.113 0.000 1.245 256 S CB 0.344 63.615 63.200 0.119 0.000 1.187 256 S HN 0.398 nan 8.310 nan 0.000 0.673 257 R N 0.146 120.771 120.500 0.209 0.000 2.774 257 R HA 0.622 4.960 4.340 -0.002 0.000 0.272 257 R C -1.674 174.715 176.300 0.149 0.000 1.000 257 R CA -0.659 55.521 56.100 0.134 0.000 0.906 257 R CB 1.728 32.087 30.300 0.098 0.000 1.227 257 R HN 0.190 nan 8.270 nan 0.000 0.468 258 I N 1.783 122.395 120.570 0.070 0.000 2.404 258 I HA 0.397 4.565 4.170 -0.002 0.000 0.293 258 I C -0.635 175.481 176.117 -0.001 0.000 0.992 258 I CA -0.983 60.348 61.300 0.051 0.000 1.149 258 I CB 2.145 40.158 38.000 0.021 0.000 1.315 258 I HN 0.146 nan 8.210 nan 0.000 0.446 259 V N 7.096 127.009 119.914 -0.001 0.000 2.588 259 V HA 0.498 4.617 4.120 -0.002 0.000 0.304 259 V C -0.442 175.580 176.094 -0.120 0.000 1.042 259 V CA -0.628 61.621 62.300 -0.085 0.000 0.877 259 V CB 2.430 34.268 31.823 0.026 0.000 0.996 259 V HN 0.378 nan 8.190 nan 0.000 0.425 260 V N 6.198 125.981 119.914 -0.218 0.000 2.638 260 V HA 0.605 4.724 4.120 -0.002 0.000 0.306 260 V C -0.648 175.274 176.094 -0.287 0.000 1.052 260 V CA -0.381 61.768 62.300 -0.253 0.000 0.885 260 V CB 1.997 33.707 31.823 -0.188 0.000 0.999 260 V HN 0.717 nan 8.190 nan 0.000 0.424 261 I N 5.019 125.360 120.570 -0.381 0.000 2.512 261 I HA 0.533 4.702 4.170 -0.002 0.000 0.287 261 I C -1.430 174.398 176.117 -0.482 0.000 1.069 261 I CA -0.441 60.708 61.300 -0.253 0.000 1.056 261 I CB 2.050 40.018 38.000 -0.053 0.000 1.229 261 I HN 0.500 nan 8.210 nan 0.000 0.429 262 Y N 2.955 123.080 120.300 -0.291 0.000 2.536 262 Y HA 0.690 5.238 4.550 -0.003 0.000 0.347 262 Y C 0.215 175.899 175.900 -0.360 0.000 1.000 262 Y CA -0.728 57.154 58.100 -0.364 0.000 1.051 262 Y CB 2.647 40.728 38.460 -0.632 0.000 1.259 262 Y HN 0.420 nan 8.280 nan 0.000 0.468 263 T N 0.545 115.191 114.554 0.153 0.000 2.889 263 T HA 0.611 4.960 4.350 -0.002 0.000 0.315 263 T C -1.495 173.403 174.700 0.330 0.000 1.291 263 T CA -0.354 61.899 62.100 0.255 0.000 1.028 263 T CB 1.775 70.734 68.868 0.151 0.000 1.235 263 T HN 0.710 nan 8.240 nan 0.000 0.491 264 T N 0.752 115.507 114.554 0.334 0.000 2.885 264 T HA 0.592 4.940 4.350 -0.002 0.000 0.322 264 T C 0.687 175.471 174.700 0.140 0.000 1.387 264 T CA 0.969 63.197 62.100 0.213 0.000 1.041 264 T CB 0.798 69.786 68.868 0.201 0.000 1.287 264 T HN 1.834 nan 8.240 nan 0.000 0.491 265 G N 1.782 110.636 108.800 0.089 0.000 2.232 265 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.226 265 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.226 265 G C 0.443 175.377 174.900 0.057 0.000 0.996 265 G CA 0.520 45.656 45.100 0.061 0.000 0.626 265 G HN 1.190 nan 8.290 nan 0.000 0.509 266 S N 0.011 115.751 115.700 0.066 0.000 2.576 266 S HA 0.465 4.934 4.470 -0.002 0.000 0.276 266 S C 1.288 175.911 174.600 0.039 0.000 1.339 266 S CA 0.674 58.905 58.200 0.052 0.000 1.039 266 S CB 0.940 64.172 63.200 0.054 0.000 0.902 266 S HN 0.429 nan 8.310 nan 0.000 0.516 267 Q N 1.858 121.677 119.800 0.031 0.000 2.282 267 Q HA 0.312 4.651 4.340 -0.002 0.000 0.206 267 Q C 0.522 176.535 176.000 0.021 0.000 0.878 267 Q CA -0.239 55.579 55.803 0.024 0.000 0.944 267 Q CB 0.420 29.171 28.738 0.021 0.000 1.100 267 Q HN 0.718 nan 8.270 nan 0.000 0.509 268 A N 1.561 124.395 122.820 0.023 0.000 2.366 268 A HA 0.294 4.612 4.320 -0.002 0.000 0.249 268 A C 0.669 178.262 177.584 0.016 0.000 1.084 268 A CA -0.256 51.791 52.037 0.018 0.000 0.794 268 A CB 0.203 19.213 19.000 0.018 0.000 1.034 268 A HN 0.291 nan 8.150 nan 0.000 0.491 269 T N -0.572 113.989 114.554 0.012 0.000 2.860 269 T HA 0.251 4.599 4.350 -0.002 0.000 0.299 269 T C 1.101 175.806 174.700 0.008 0.000 1.045 269 T CA 0.395 62.501 62.100 0.010 0.000 1.071 269 T CB 0.341 69.212 68.868 0.007 0.000 0.985 269 T HN 0.592 nan 8.240 nan 0.000 0.537 270 M N 1.089 120.693 119.600 0.006 0.000 2.106 270 M HA -0.122 4.356 4.480 -0.002 0.000 0.259 270 M C 1.512 177.812 176.300 -0.000 0.000 1.068 270 M CA 1.842 57.144 55.300 0.003 0.000 1.100 270 M CB -1.116 31.483 32.600 -0.002 0.000 1.351 270 M HN 0.738 nan 8.290 nan 0.000 0.404 271 D N -0.255 120.145 120.400 -0.001 0.000 2.144 271 D HA -0.161 4.477 4.640 -0.002 0.000 0.199 271 D C 1.928 178.225 176.300 -0.005 0.000 0.984 271 D CA 1.586 55.583 54.000 -0.004 0.000 0.834 271 D CB -0.279 40.519 40.800 -0.004 0.000 0.955 271 D HN 0.545 nan 8.370 nan 0.000 0.465 272 E N 0.313 120.512 120.200 -0.002 0.000 2.106 272 E HA -0.062 4.286 4.350 -0.002 0.000 0.192 272 E C 2.226 178.824 176.600 -0.002 0.000 0.984 272 E CA 0.583 56.981 56.400 -0.003 0.000 0.806 272 E CB 0.096 29.797 29.700 0.001 0.000 0.750 272 E HN 0.167 nan 8.360 nan 0.000 0.458 273 R N 0.536 121.038 120.500 0.003 0.000 2.075 273 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 273 R C 1.972 178.270 176.300 -0.004 0.000 1.126 273 R CA 1.217 57.320 56.100 0.006 0.000 0.963 273 R CB -0.178 30.131 30.300 0.015 0.000 0.858 273 R HN 0.134 nan 8.270 nan 0.000 0.435 274 N N 0.653 119.349 118.700 -0.007 0.000 2.104 274 N HA -0.163 4.575 4.740 -0.002 0.000 0.190 274 N C 1.679 177.177 175.510 -0.020 0.000 1.024 274 N CA 1.236 54.278 53.050 -0.014 0.000 0.853 274 N CB -0.217 38.261 38.487 -0.015 0.000 1.008 274 N HN 0.165 nan 8.380 nan 0.000 0.424 275 R N 0.459 120.948 120.500 -0.019 0.000 2.073 275 R HA -0.033 4.306 4.340 -0.002 0.000 0.234 275 R C 2.030 178.312 176.300 -0.030 0.000 1.134 275 R CA 1.153 57.238 56.100 -0.024 0.000 0.952 275 R CB 0.016 30.303 30.300 -0.021 0.000 0.850 275 R HN 0.260 nan 8.270 nan 0.000 0.433 276 Q N 0.198 119.982 119.800 -0.027 0.000 2.119 276 Q HA -0.115 4.223 4.340 -0.002 0.000 0.201 276 Q C 2.197 178.171 176.000 -0.044 0.000 0.972 276 Q CA 1.284 57.065 55.803 -0.037 0.000 0.847 276 Q CB -0.103 28.616 28.738 -0.031 0.000 0.903 276 Q HN 0.427 nan 8.270 nan 0.000 0.433 277 I N 0.665 121.216 120.570 -0.032 0.000 2.226 277 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 277 I C 2.249 178.347 176.117 -0.033 0.000 1.100 277 I CA 1.166 62.447 61.300 -0.031 0.000 1.374 277 I CB -0.339 37.647 38.000 -0.024 0.000 1.057 277 I HN 0.062 nan 8.210 nan 0.000 0.413 278 A N -0.103 122.696 122.820 -0.036 0.000 2.015 278 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 278 A C 2.194 179.749 177.584 -0.048 0.000 1.163 278 A CA 1.260 53.273 52.037 -0.041 0.000 0.646 278 A CB -0.302 18.672 19.000 -0.044 0.000 0.806 278 A HN 0.305 nan 8.150 nan 0.000 0.448 279 E N 0.018 120.188 120.200 -0.050 0.000 2.152 279 E HA -0.066 4.282 4.350 -0.002 0.000 0.192 279 E C 1.912 178.474 176.600 -0.063 0.000 0.983 279 E CA 0.687 57.053 56.400 -0.055 0.000 0.818 279 E CB -0.312 29.356 29.700 -0.054 0.000 0.758 279 E HN 0.736 nan 8.360 nan 0.000 0.467 280 I N 0.585 121.111 120.570 -0.073 0.000 2.226 280 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 280 I C 2.450 178.546 176.117 -0.036 0.000 1.100 280 I CA 1.341 62.582 61.300 -0.099 0.000 1.374 280 I CB -0.534 37.383 38.000 -0.138 0.000 1.057 280 I HN 0.108 nan 8.210 nan 0.000 0.413 281 G N 0.506 109.301 108.800 -0.009 0.000 2.418 281 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 281 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 281 G C 1.888 176.779 174.900 -0.015 0.000 1.158 281 G CA 0.817 45.927 45.100 0.017 0.000 0.771 281 G HN 0.487 nan 8.290 nan 0.000 0.545 282 A N 0.605 123.393 122.820 -0.053 0.000 1.917 282 A HA -0.100 4.218 4.320 -0.002 0.000 0.219 282 A C 2.652 180.205 177.584 -0.053 0.000 1.182 282 A CA 2.547 54.536 52.037 -0.079 0.000 0.633 282 A CB -0.848 18.104 19.000 -0.079 0.000 0.819 282 A HN 0.463 nan 8.150 nan 0.000 0.448 283 S N -0.790 114.903 115.700 -0.011 0.000 2.368 283 S HA -0.122 4.346 4.470 -0.002 0.000 0.224 283 S C 1.969 176.663 174.600 0.157 0.000 1.029 283 S CA 1.389 59.624 58.200 0.059 0.000 0.988 283 S CB -0.498 62.728 63.200 0.044 0.000 0.838 283 S HN 0.666 nan 8.310 nan 0.000 0.462 284 L N 1.408 122.720 121.223 0.148 0.000 2.046 284 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 284 L C 1.991 179.074 176.870 0.355 0.000 1.077 284 L CA 1.747 56.748 54.840 0.269 0.000 0.747 284 L CB -0.542 41.702 42.059 0.309 0.000 0.896 284 L HN 0.289 nan 8.230 nan 0.000 0.432 285 I N 0.201 120.883 120.570 0.186 0.000 2.202 285 I HA -0.245 3.923 4.170 -0.002 0.000 0.242 285 I C 2.543 178.697 176.117 0.061 0.000 1.091 285 I CA 1.609 62.954 61.300 0.075 0.000 1.368 285 I CB -1.158 36.663 38.000 -0.297 0.000 1.058 285 I HN 0.447 nan 8.210 nan 0.000 0.410 286 K N 0.754 121.104 120.400 -0.083 0.000 2.103 286 K HA -0.207 4.111 4.320 -0.002 0.000 0.207 286 K C 1.346 177.753 176.600 -0.320 0.000 1.048 286 K CA 1.694 57.831 56.287 -0.250 0.000 0.930 286 K CB -0.165 32.078 32.500 -0.427 0.000 0.716 286 K HN 0.419 nan 8.250 nan 0.000 0.444 287 H N -1.006 118.106 119.070 0.070 0.000 2.507 287 H HA 0.088 4.642 4.556 -0.003 0.000 0.294 287 H C -0.167 175.278 175.328 0.194 0.000 1.064 287 H CA -0.704 55.362 56.048 0.029 0.000 1.138 287 H CB -0.018 29.642 29.762 -0.170 0.000 1.515 287 H HN 0.253 nan 8.280 nan 0.000 0.547 288 W N 0.000 121.393 121.300 0.155 0.000 2.388 288 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 288 W CA 0.000 57.470 57.345 0.208 0.000 1.226 288 W CB 0.000 29.641 29.460 0.302 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535