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 3e3h_1_B DATA FIRST_RESID 30 DATA SEQUENCE SIGTGDRINT VRGPITISEA GFTLTHEHIC GSSAGFLRAW PEFFGSRKAL DATA SEQUENCE AEKAVRGLRR ARAAGVRTIV DVSTFDIGRD VSLLAEVSRA ADVHIVAATG DATA SEQUENCE LWFDPPLSMR LRSVEELTQF FLREIQYGIE DTGIRAGIIX VATTGKATPF DATA SEQUENCE QELVLKAAAR ASLATGVPVT THTAASQRDG EQQAAIFESE GLSPSRVCIG DATA SEQUENCE HSDDTDDLSY LTALAARGYL IGLDRIPFSA IGLEDNASAS ALLGIRSWQT DATA SEQUENCE RALLIKALID QGYMKQILVS NDWLFGFSSY VTNIMDVMDR VNPDGMAFIP DATA SEQUENCE LRVIPFLREK GVPQETLAGI TVTNPARFLS PTLRAS 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.588 174.600 -0.020 0.000 1.055 30 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 30 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 31 I N -1.275 119.282 120.570 -0.023 0.000 3.174 31 I HA 0.980 5.128 4.170 -0.038 0.000 0.313 31 I C 0.257 176.357 176.117 -0.028 0.000 1.155 31 I CA -1.133 60.154 61.300 -0.022 0.000 0.977 31 I CB 1.519 39.508 38.000 -0.019 0.000 1.248 31 I HN 0.923 nan 8.210 nan 0.000 0.453 32 G N 0.308 109.092 108.800 -0.027 0.000 2.568 32 G HA2 0.499 4.436 3.960 -0.038 0.000 0.293 32 G HA3 0.499 4.436 3.960 -0.038 0.000 0.293 32 G C 0.392 175.273 174.900 -0.031 0.000 1.347 32 G CA 0.170 45.251 45.100 -0.033 0.000 1.039 32 G HN 0.890 nan 8.290 nan 0.000 0.523 33 T N -5.409 109.124 114.554 -0.035 0.000 2.958 33 T HA 0.429 4.756 4.350 -0.038 0.000 0.256 33 T C 1.295 175.977 174.700 -0.030 0.000 0.983 33 T CA 1.154 63.235 62.100 -0.032 0.000 0.924 33 T CB 0.812 69.658 68.868 -0.037 0.000 1.136 33 T HN 1.644 nan 8.240 nan 0.000 0.506 34 G N 0.529 109.310 108.800 -0.032 0.000 4.491 34 G HA2 0.150 4.087 3.960 -0.038 0.000 0.216 34 G HA3 0.150 4.087 3.960 -0.038 0.000 0.216 34 G C -0.261 174.620 174.900 -0.031 0.000 0.705 34 G CA 0.110 45.192 45.100 -0.029 0.000 0.832 34 G HN 0.243 nan 8.290 nan 0.000 0.602 35 D N -0.513 119.866 120.400 -0.036 0.000 2.800 35 D HA -0.135 4.482 4.640 -0.038 0.000 0.232 35 D C 0.382 176.658 176.300 -0.041 0.000 1.137 35 D CA 1.593 55.571 54.000 -0.036 0.000 0.718 35 D CB -0.515 40.269 40.800 -0.028 0.000 1.084 35 D HN 0.661 nan 8.370 nan 0.000 0.432 36 R N -0.268 120.203 120.500 -0.048 0.000 2.698 36 R HA 0.679 4.996 4.340 -0.038 0.000 0.275 36 R C -0.865 175.394 176.300 -0.067 0.000 1.001 36 R CA -0.616 55.450 56.100 -0.056 0.000 0.896 36 R CB 1.561 31.832 30.300 -0.049 0.000 1.218 36 R HN -0.021 nan 8.270 nan 0.000 0.462 37 I N 2.614 123.137 120.570 -0.079 0.000 2.377 37 I HA 0.307 4.455 4.170 -0.038 0.000 0.293 37 I C -0.328 175.737 176.117 -0.085 0.000 0.987 37 I CA -0.765 60.483 61.300 -0.087 0.000 1.185 37 I CB 1.997 39.941 38.000 -0.093 0.000 1.341 37 I HN 0.585 nan 8.210 nan 0.000 0.455 38 N N 4.049 122.704 118.700 -0.076 0.000 2.497 38 N HA 0.289 5.006 4.740 -0.038 0.000 0.271 38 N C -0.283 175.192 175.510 -0.058 0.000 1.142 38 N CA -0.107 52.904 53.050 -0.065 0.000 0.965 38 N CB 0.936 39.386 38.487 -0.061 0.000 1.077 38 N HN 0.660 nan 8.380 nan 0.000 0.462 39 T N -2.740 111.787 114.554 -0.044 0.000 2.888 39 T HA 0.251 4.578 4.350 -0.038 0.000 0.288 39 T C 1.120 175.817 174.700 -0.006 0.000 1.063 39 T CA -0.933 61.156 62.100 -0.018 0.000 1.010 39 T CB 0.940 69.811 68.868 0.005 0.000 1.214 39 T HN 0.172 nan 8.240 nan 0.000 0.533 40 V N -1.145 118.775 119.914 0.009 0.000 3.305 40 V HA 0.224 4.322 4.120 -0.038 0.000 0.269 40 V C 1.708 177.807 176.094 0.009 0.000 1.157 40 V CA 0.742 63.045 62.300 0.005 0.000 1.157 40 V CB -1.261 30.568 31.823 0.009 0.000 0.772 40 V HN 0.827 nan 8.190 nan 0.000 0.498 41 R N 0.681 121.196 120.500 0.024 0.000 2.432 41 R HA 0.532 4.850 4.340 -0.038 0.000 0.260 41 R C 0.894 177.202 176.300 0.013 0.000 0.935 41 R CA 0.517 56.632 56.100 0.025 0.000 1.080 41 R CB 0.852 31.183 30.300 0.053 0.000 1.155 41 R HN 0.720 nan 8.270 nan 0.000 0.531 42 G N 1.738 110.538 108.800 -0.002 0.000 2.384 42 G HA2 -0.144 3.793 3.960 -0.038 0.000 0.668 42 G HA3 -0.144 3.793 3.960 -0.038 0.000 0.668 42 G C -3.036 171.847 174.900 -0.029 0.000 1.280 42 G CA -1.209 43.881 45.100 -0.017 0.000 0.992 42 G HN -0.110 nan 8.290 nan 0.000 0.512 43 P HA 0.557 nan 4.420 nan 0.000 0.275 43 P C -0.072 177.188 177.300 -0.067 0.000 1.227 43 P CA -0.021 63.046 63.100 -0.054 0.000 0.781 43 P CB 1.062 32.735 31.700 -0.046 0.000 0.906 44 I N -1.227 119.280 120.570 -0.104 0.000 2.934 44 I HA 0.575 4.722 4.170 -0.038 0.000 0.306 44 I C 0.100 176.149 176.117 -0.112 0.000 1.110 44 I CA -1.085 60.133 61.300 -0.138 0.000 1.019 44 I CB 2.318 40.129 38.000 -0.315 0.000 1.227 44 I HN 0.245 nan 8.210 nan 0.000 0.434 45 T N 0.671 115.173 114.554 -0.087 0.000 2.868 45 T HA 0.407 4.734 4.350 -0.038 0.000 0.292 45 T C 1.162 175.822 174.700 -0.066 0.000 1.028 45 T CA -0.497 61.566 62.100 -0.061 0.000 1.059 45 T CB 1.221 70.068 68.868 -0.036 0.000 0.991 45 T HN 0.618 nan 8.240 nan 0.000 0.531 46 I N 1.571 122.113 120.570 -0.047 0.000 2.194 46 I HA -0.236 3.912 4.170 -0.038 0.000 0.246 46 I C 2.929 179.034 176.117 -0.021 0.000 1.093 46 I CA 1.821 63.099 61.300 -0.036 0.000 1.355 46 I CB -0.671 37.314 38.000 -0.024 0.000 1.046 46 I HN 0.885 nan 8.210 nan 0.000 0.413 47 S N 0.307 115.998 115.700 -0.014 0.000 2.399 47 S HA -0.183 4.264 4.470 -0.038 0.000 0.231 47 S C 1.733 176.341 174.600 0.014 0.000 1.022 47 S CA 1.025 59.226 58.200 0.002 0.000 0.983 47 S CB -0.494 62.709 63.200 0.004 0.000 0.803 47 S HN 0.517 nan 8.310 nan 0.000 0.480 48 E N 1.569 121.765 120.200 -0.006 0.000 2.268 48 E HA 0.051 4.379 4.350 -0.038 0.000 0.195 48 E C 2.312 178.926 176.600 0.022 0.000 0.995 48 E CA 0.683 57.091 56.400 0.013 0.000 0.836 48 E CB -0.362 29.310 29.700 -0.048 0.000 0.763 48 E HN 0.718 nan 8.360 nan 0.000 0.491 49 A N 1.413 124.217 122.820 -0.027 0.000 1.883 49 A HA -0.018 4.279 4.320 -0.038 0.000 0.217 49 A C 1.657 179.317 177.584 0.126 0.000 1.186 49 A CA 1.520 53.570 52.037 0.022 0.000 0.624 49 A CB -1.163 17.840 19.000 0.004 0.000 0.822 49 A HN 0.365 nan 8.150 nan 0.000 0.444 50 G N -1.321 107.541 108.800 0.104 0.000 2.574 50 G HA2 -0.252 3.685 3.960 -0.038 0.000 0.282 50 G HA3 -0.252 3.685 3.960 -0.038 0.000 0.282 50 G C 0.049 175.064 174.900 0.192 0.000 1.257 50 G CA 0.116 45.297 45.100 0.134 0.000 0.956 50 G HN 1.155 nan 8.290 nan 0.000 0.560 51 F N 2.909 122.885 119.950 0.043 0.000 2.571 51 F HA 0.471 4.974 4.527 -0.039 0.000 0.390 51 F C 0.927 176.756 175.800 0.048 0.000 1.043 51 F CA 0.540 58.562 58.000 0.037 0.000 1.164 51 F CB -0.097 38.920 39.000 0.028 0.000 1.049 51 F HN 0.460 nan 8.300 nan 0.000 0.552 52 T N 7.946 122.818 114.554 0.530 0.000 2.824 52 T HA 0.455 4.782 4.350 -0.038 0.000 0.282 52 T C -0.289 174.606 174.700 0.324 0.000 0.993 52 T CA -0.639 61.659 62.100 0.330 0.000 0.967 52 T CB 1.223 70.203 68.868 0.188 0.000 0.960 52 T HN 0.384 nan 8.240 nan 0.000 0.441 53 L N 3.681 125.037 121.223 0.221 0.000 2.255 53 L HA 0.285 4.602 4.340 -0.038 0.000 0.289 53 L C 1.803 178.750 176.870 0.128 0.000 1.046 53 L CA -0.529 54.418 54.840 0.177 0.000 0.816 53 L CB 0.992 43.118 42.059 0.113 0.000 1.197 53 L HN 0.883 nan 8.230 nan 0.000 0.427 54 T N -1.810 112.820 114.554 0.128 0.000 3.118 54 T HA -0.080 4.247 4.350 -0.038 0.000 0.260 54 T C 0.525 175.288 174.700 0.105 0.000 1.139 54 T CA 0.533 62.702 62.100 0.115 0.000 1.085 54 T CB -0.299 68.633 68.868 0.106 0.000 0.934 54 T HN 0.588 nan 8.240 nan 0.000 0.518 55 H N 0.584 119.645 119.070 -0.015 0.000 3.021 55 H HA 0.453 4.989 4.556 -0.033 0.000 0.293 55 H C -1.093 174.164 175.328 -0.118 0.000 1.244 55 H CA -0.567 55.431 56.048 -0.082 0.000 1.596 55 H CB 0.565 30.290 29.762 -0.061 0.000 1.720 55 H HN 0.056 nan 8.280 nan 0.000 0.537 56 E N 2.421 122.499 120.200 -0.203 0.000 2.445 56 E HA 0.367 4.695 4.350 -0.038 0.000 0.273 56 E C -0.911 175.373 176.600 -0.526 0.000 0.961 56 E CA -0.915 55.377 56.400 -0.180 0.000 0.807 56 E CB 2.094 31.778 29.700 -0.026 0.000 1.362 56 E HN 0.582 nan 8.360 nan 0.000 0.453 57 H N 0.716 119.730 119.070 -0.092 0.000 2.865 57 H HA 0.310 4.842 4.556 -0.039 0.000 0.362 57 H C 0.819 176.067 175.328 -0.134 0.000 1.114 57 H CA -0.513 55.441 56.048 -0.157 0.000 1.208 57 H CB 1.810 31.418 29.762 -0.257 0.000 1.727 57 H HN 0.284 nan 8.280 nan 0.000 0.534 58 I N 0.510 121.123 120.570 0.073 0.000 2.480 58 I HA -0.059 4.088 4.170 -0.038 0.000 0.251 58 I C 1.088 177.260 176.117 0.092 0.000 1.124 58 I CA 1.017 62.424 61.300 0.178 0.000 1.444 58 I CB 0.086 38.173 38.000 0.144 0.000 1.098 58 I HN 0.340 nan 8.210 nan 0.000 0.428 59 C N 0.685 119.973 119.300 -0.020 0.000 2.752 59 C HA 0.704 5.141 4.460 -0.038 0.000 0.360 59 C C 0.291 175.173 174.990 -0.181 0.000 1.081 59 C CA -0.627 58.328 59.018 -0.105 0.000 1.272 59 C CB 0.571 28.205 27.740 -0.177 0.000 1.754 59 C HN 0.500 nan 8.230 nan 0.000 0.483 60 G N 3.909 112.554 108.800 -0.259 0.000 2.404 60 G HA2 0.543 4.481 3.960 -0.038 0.000 0.316 60 G HA3 0.543 4.481 3.960 -0.038 0.000 0.316 60 G C -0.086 174.763 174.900 -0.086 0.000 1.074 60 G CA 0.351 45.196 45.100 -0.425 0.000 0.989 60 G HN 1.020 nan 8.290 nan 0.000 0.430 61 S N 1.277 116.900 115.700 -0.128 0.000 3.952 61 S HA 0.842 5.289 4.470 -0.038 0.000 0.293 61 S C -0.185 174.350 174.600 -0.109 0.000 1.090 61 S CA -0.331 57.839 58.200 -0.050 0.000 1.264 61 S CB 1.129 64.404 63.200 0.125 0.000 1.393 61 S HN 0.593 nan 8.310 nan 0.000 0.757 62 S N 0.428 116.089 115.700 -0.064 0.000 2.564 62 S HA 0.759 5.206 4.470 -0.038 0.000 0.274 62 S C -0.812 173.773 174.600 -0.025 0.000 1.124 62 S CA -0.224 57.948 58.200 -0.047 0.000 0.869 62 S CB 1.437 64.611 63.200 -0.042 0.000 1.105 62 S HN 1.098 nan 8.310 nan 0.000 0.472 63 A N 0.758 123.469 122.820 -0.182 0.000 2.580 63 A HA 0.441 4.738 4.320 -0.038 0.000 0.244 63 A C 1.597 179.155 177.584 -0.044 0.000 1.045 63 A CA 0.840 52.694 52.037 -0.305 0.000 0.761 63 A CB -1.340 17.230 19.000 -0.716 0.000 0.962 63 A HN 2.135 nan 8.150 nan 0.000 0.512 64 G N 1.690 110.500 108.800 0.017 0.000 2.257 64 G HA2 -0.398 3.539 3.960 -0.038 0.000 0.267 64 G HA3 -0.398 3.539 3.960 -0.038 0.000 0.267 64 G C 0.872 175.863 174.900 0.151 0.000 0.984 64 G CA 1.142 46.294 45.100 0.088 0.000 0.626 64 G HN 1.304 nan 8.290 nan 0.000 0.540 65 F N 0.641 120.627 119.950 0.059 0.000 2.102 65 F HA 0.121 4.627 4.527 -0.035 0.000 0.298 65 F C 2.449 178.375 175.800 0.210 0.000 1.105 65 F CA 2.207 60.282 58.000 0.125 0.000 1.239 65 F CB -0.236 38.815 39.000 0.085 0.000 0.991 65 F HN 0.227 nan 8.300 nan 0.000 0.474 66 L N 0.981 122.425 121.223 0.368 0.000 2.079 66 L HA -0.176 4.142 4.340 -0.038 0.000 0.210 66 L C 2.334 179.295 176.870 0.151 0.000 1.081 66 L CA 1.801 56.821 54.840 0.299 0.000 0.752 66 L CB -0.693 41.453 42.059 0.144 0.000 0.896 66 L HN 0.071 nan 8.230 nan 0.000 0.433 67 R N -0.921 119.639 120.500 0.101 0.000 2.153 67 R HA 0.096 4.414 4.340 -0.038 0.000 0.218 67 R C 2.012 178.338 176.300 0.044 0.000 1.072 67 R CA 0.922 57.063 56.100 0.069 0.000 0.990 67 R CB -0.360 29.977 30.300 0.062 0.000 0.889 67 R HN 0.479 nan 8.270 nan 0.000 0.452 68 A N -0.211 122.615 122.820 0.010 0.000 1.984 68 A HA -0.049 4.248 4.320 -0.038 0.000 0.214 68 A C 0.640 178.205 177.584 -0.032 0.000 1.173 68 A CA 0.314 52.331 52.037 -0.033 0.000 0.673 68 A CB 0.073 19.040 19.000 -0.056 0.000 0.830 68 A HN 0.416 nan 8.150 nan 0.000 0.453 69 W N 1.280 122.370 121.300 -0.349 0.000 1.402 69 W HA 0.361 4.998 4.660 -0.037 0.000 0.300 69 W C -2.433 174.009 176.519 -0.128 0.000 0.853 69 W CA -2.201 54.934 57.345 -0.351 0.000 2.057 69 W CB 0.913 29.931 29.460 -0.737 0.000 2.087 69 W HN 0.179 nan 8.180 nan 0.000 0.466 70 P HA -0.221 nan 4.420 nan 0.000 0.219 70 P C 0.790 178.278 177.300 0.315 0.000 1.146 70 P CA 1.778 65.069 63.100 0.319 0.000 0.808 70 P CB 0.468 32.292 31.700 0.207 0.000 0.779 71 E N -0.914 119.448 120.200 0.270 0.000 2.333 71 E HA -0.123 4.205 4.350 -0.038 0.000 0.198 71 E C 1.606 178.214 176.600 0.014 0.000 1.007 71 E CA 0.523 57.034 56.400 0.185 0.000 0.845 71 E CB -1.260 28.591 29.700 0.251 0.000 0.766 71 E HN 0.296 nan 8.360 nan 0.000 0.507 72 F N -0.260 119.459 119.950 -0.385 0.000 2.216 72 F HA -0.118 4.386 4.527 -0.039 0.000 0.300 72 F C 0.866 176.336 175.800 -0.550 0.000 1.085 72 F CA 1.070 58.621 58.000 -0.749 0.000 1.326 72 F CB 0.091 38.399 39.000 -1.154 0.000 1.027 72 F HN -0.036 nan 8.300 nan 0.000 0.497 73 F N -0.038 119.943 119.950 0.052 0.000 2.668 73 F HA 0.389 4.893 4.527 -0.039 0.000 0.297 73 F C 1.592 177.385 175.800 -0.012 0.000 1.124 73 F CA 0.386 58.403 58.000 0.028 0.000 1.353 73 F CB 0.137 39.220 39.000 0.139 0.000 0.992 73 F HN 0.153 nan 8.300 nan 0.000 0.524 74 G N 0.707 109.545 108.800 0.064 0.000 3.909 74 G HA2 -0.257 3.680 3.960 -0.038 0.000 0.218 74 G HA3 -0.257 3.680 3.960 -0.038 0.000 0.218 74 G C 0.266 175.227 174.900 0.102 0.000 1.404 74 G CA 0.161 45.294 45.100 0.055 0.000 0.905 74 G HN 0.968 nan 8.290 nan 0.000 0.589 75 S N -1.431 114.357 115.700 0.148 0.000 2.622 75 S HA 0.621 5.068 4.470 -0.038 0.000 0.275 75 S C 0.306 174.985 174.600 0.133 0.000 1.112 75 S CA 0.670 58.951 58.200 0.135 0.000 0.837 75 S CB 1.325 64.575 63.200 0.084 0.000 1.082 75 S HN 0.920 nan 8.310 nan 0.000 0.456 76 R N 1.189 121.753 120.500 0.107 0.000 2.081 76 R HA -0.078 4.239 4.340 -0.038 0.000 0.235 76 R C 2.139 178.457 176.300 0.029 0.000 1.131 76 R CA 1.850 57.986 56.100 0.060 0.000 0.960 76 R CB -0.472 29.858 30.300 0.049 0.000 0.856 76 R HN 0.776 nan 8.270 nan 0.000 0.436 77 K N -0.090 120.330 120.400 0.032 0.000 2.063 77 K HA -0.134 4.164 4.320 -0.038 0.000 0.208 77 K C 1.895 178.501 176.600 0.010 0.000 1.048 77 K CA 1.548 57.844 56.287 0.015 0.000 0.928 77 K CB -0.180 32.330 32.500 0.017 0.000 0.713 77 K HN 0.247 nan 8.250 nan 0.000 0.442 78 A N 1.165 124.002 122.820 0.030 0.000 1.933 78 A HA -0.131 4.166 4.320 -0.038 0.000 0.218 78 A C 2.020 179.618 177.584 0.024 0.000 1.175 78 A CA 1.258 53.313 52.037 0.029 0.000 0.628 78 A CB -0.521 18.509 19.000 0.050 0.000 0.814 78 A HN 0.407 nan 8.150 nan 0.000 0.444 79 L N -0.281 120.961 121.223 0.031 0.000 2.027 79 L HA 0.005 4.322 4.340 -0.038 0.000 0.206 79 L C 2.643 179.487 176.870 -0.044 0.000 1.074 79 L CA 2.162 57.006 54.840 0.006 0.000 0.745 79 L CB -0.854 41.168 42.059 -0.061 0.000 0.898 79 L HN 0.315 nan 8.230 nan 0.000 0.433 80 A N -0.636 122.155 122.820 -0.049 0.000 1.883 80 A HA -0.251 4.046 4.320 -0.038 0.000 0.217 80 A C 2.178 179.700 177.584 -0.103 0.000 1.186 80 A CA 1.961 53.955 52.037 -0.071 0.000 0.624 80 A CB -0.736 18.237 19.000 -0.046 0.000 0.822 80 A HN 0.615 nan 8.150 nan 0.000 0.444 81 E N -0.622 119.533 120.200 -0.076 0.000 2.077 81 E HA -0.213 4.115 4.350 -0.038 0.000 0.193 81 E C 2.118 178.641 176.600 -0.129 0.000 0.989 81 E CA 1.405 57.755 56.400 -0.084 0.000 0.800 81 E CB -0.124 29.549 29.700 -0.046 0.000 0.746 81 E HN 0.662 nan 8.360 nan 0.000 0.452 82 K N 0.651 120.977 120.400 -0.124 0.000 2.057 82 K HA -0.125 4.173 4.320 -0.038 0.000 0.206 82 K C 2.128 178.433 176.600 -0.492 0.000 1.050 82 K CA 1.091 57.280 56.287 -0.163 0.000 0.935 82 K CB -0.071 32.414 32.500 -0.025 0.000 0.715 82 K HN 0.079 nan 8.250 nan 0.000 0.439 83 A N 0.677 123.142 122.820 -0.591 0.000 1.902 83 A HA -0.107 4.190 4.320 -0.038 0.000 0.217 83 A C 2.225 179.389 177.584 -0.701 0.000 1.181 83 A CA 1.610 52.994 52.037 -1.089 0.000 0.623 83 A CB -0.644 18.100 19.000 -0.425 0.000 0.818 83 A HN 0.168 nan 8.150 nan 0.000 0.443 84 V N 0.132 119.833 119.914 -0.355 0.000 2.295 84 V HA -0.286 3.811 4.120 -0.038 0.000 0.246 84 V C 2.652 178.624 176.094 -0.204 0.000 1.049 84 V CA 2.273 64.442 62.300 -0.218 0.000 1.024 84 V CB -0.858 30.883 31.823 -0.136 0.000 0.648 84 V HN 0.521 nan 8.190 nan 0.000 0.447 85 R N 0.104 120.483 120.500 -0.202 0.000 2.083 85 R HA -0.134 4.183 4.340 -0.038 0.000 0.237 85 R C 2.495 178.716 176.300 -0.131 0.000 1.137 85 R CA 1.615 57.635 56.100 -0.134 0.000 0.951 85 R CB -0.952 29.289 30.300 -0.098 0.000 0.851 85 R HN 0.602 nan 8.270 nan 0.000 0.434 86 G N 1.210 109.866 108.800 -0.240 0.000 2.421 86 G HA2 -0.228 3.710 3.960 -0.038 0.000 0.216 86 G HA3 -0.228 3.710 3.960 -0.038 0.000 0.216 86 G C 1.471 176.379 174.900 0.015 0.000 1.171 86 G CA 0.464 45.523 45.100 -0.068 0.000 0.775 86 G HN 0.133 nan 8.290 nan 0.000 0.543 87 L N -0.252 120.921 121.223 -0.084 0.000 2.131 87 L HA -0.022 4.296 4.340 -0.038 0.000 0.210 87 L C 3.165 180.011 176.870 -0.039 0.000 1.092 87 L CA 0.806 55.644 54.840 -0.004 0.000 0.759 87 L CB -0.282 41.758 42.059 -0.031 0.000 0.903 87 L HN 0.164 nan 8.230 nan 0.000 0.435 88 R N -0.235 120.226 120.500 -0.064 0.000 2.092 88 R HA -0.099 4.219 4.340 -0.038 0.000 0.231 88 R C 2.411 178.682 176.300 -0.049 0.000 1.119 88 R CA 1.033 57.098 56.100 -0.059 0.000 0.970 88 R CB -0.220 30.044 30.300 -0.061 0.000 0.864 88 R HN 0.350 nan 8.270 nan 0.000 0.440 89 R N 0.267 120.745 120.500 -0.037 0.000 2.092 89 R HA -0.027 4.291 4.340 -0.038 0.000 0.231 89 R C 2.285 178.557 176.300 -0.047 0.000 1.119 89 R CA 1.240 57.321 56.100 -0.033 0.000 0.970 89 R CB -0.255 30.036 30.300 -0.015 0.000 0.864 89 R HN 0.188 nan 8.270 nan 0.000 0.440 90 A N 1.243 124.039 122.820 -0.041 0.000 1.930 90 A HA -0.162 4.136 4.320 -0.038 0.000 0.217 90 A C 2.138 179.644 177.584 -0.130 0.000 1.175 90 A CA 1.155 53.141 52.037 -0.085 0.000 0.627 90 A CB -0.402 18.567 19.000 -0.051 0.000 0.815 90 A HN 0.215 nan 8.150 nan 0.000 0.443 91 R N -0.251 120.192 120.500 -0.096 0.000 2.081 91 R HA -0.083 4.235 4.340 -0.038 0.000 0.235 91 R C 2.240 178.491 176.300 -0.082 0.000 1.131 91 R CA 1.426 57.468 56.100 -0.097 0.000 0.960 91 R CB -0.420 29.833 30.300 -0.077 0.000 0.856 91 R HN 0.407 nan 8.270 nan 0.000 0.436 92 A N 0.648 123.428 122.820 -0.066 0.000 1.978 92 A HA -0.089 4.208 4.320 -0.038 0.000 0.220 92 A C 2.144 179.697 177.584 -0.052 0.000 1.170 92 A CA 1.667 53.674 52.037 -0.050 0.000 0.636 92 A CB -0.581 18.394 19.000 -0.041 0.000 0.810 92 A HN 0.523 nan 8.150 nan 0.000 0.448 93 A N -2.168 120.605 122.820 -0.078 0.000 2.259 93 A HA 0.429 4.727 4.320 -0.038 0.000 0.208 93 A C 1.677 179.205 177.584 -0.094 0.000 1.201 93 A CA 1.182 53.171 52.037 -0.080 0.000 0.824 93 A CB -0.785 18.153 19.000 -0.103 0.000 0.838 93 A HN 1.822 nan 8.150 nan 0.000 0.485 94 G N -1.947 106.790 108.800 -0.105 0.000 2.201 94 G HA2 -0.186 3.752 3.960 -0.038 0.000 0.212 94 G HA3 -0.186 3.752 3.960 -0.038 0.000 0.212 94 G C 0.172 174.945 174.900 -0.211 0.000 0.994 94 G CA -0.074 44.984 45.100 -0.070 0.000 0.644 94 G HN 0.697 nan 8.290 nan 0.000 0.508 95 V N 1.704 121.359 119.914 -0.432 0.000 2.521 95 V HA 0.341 4.439 4.120 -0.038 0.000 0.286 95 V C 1.536 177.535 176.094 -0.157 0.000 1.034 95 V CA 0.707 62.715 62.300 -0.487 0.000 1.045 95 V CB 1.155 32.697 31.823 -0.468 0.000 0.974 95 V HN 0.448 nan 8.190 nan 0.000 0.480 96 R N 2.110 122.595 120.500 -0.026 0.000 2.316 96 R HA 0.233 4.551 4.340 -0.038 0.000 0.201 96 R C -0.000 176.354 176.300 0.090 0.000 0.888 96 R CA 0.217 56.337 56.100 0.034 0.000 1.041 96 R CB 0.710 31.083 30.300 0.121 0.000 1.115 96 R HN 0.675 nan 8.270 nan 0.000 0.559 97 T N 1.788 116.414 114.554 0.121 0.000 2.933 97 T HA 0.508 4.836 4.350 -0.038 0.000 0.305 97 T C -0.823 173.939 174.700 0.103 0.000 1.092 97 T CA -0.687 61.505 62.100 0.154 0.000 1.008 97 T CB 2.331 71.313 68.868 0.189 0.000 1.102 97 T HN 0.175 nan 8.240 nan 0.000 0.469 98 I N -0.901 119.719 120.570 0.084 0.000 2.785 98 I HA 0.890 5.037 4.170 -0.038 0.000 0.302 98 I C -1.249 174.892 176.117 0.039 0.000 1.069 98 I CA -1.327 60.011 61.300 0.062 0.000 1.045 98 I CB 2.049 40.081 38.000 0.052 0.000 1.236 98 I HN 0.299 nan 8.210 nan 0.000 0.429 99 V N 3.610 123.532 119.914 0.014 0.000 2.328 99 V HA 0.252 4.350 4.120 -0.038 0.000 0.278 99 V C -0.410 175.616 176.094 -0.113 0.000 1.021 99 V CA -0.206 62.076 62.300 -0.029 0.000 0.838 99 V CB 0.941 32.761 31.823 -0.006 0.000 0.999 99 V HN 0.739 nan 8.190 nan 0.000 0.447 100 D N 4.464 124.795 120.400 -0.115 0.000 2.393 100 D HA 0.109 4.726 4.640 -0.038 0.000 0.232 100 D C 0.842 176.998 176.300 -0.240 0.000 1.192 100 D CA -0.302 53.587 54.000 -0.185 0.000 0.882 100 D CB 1.761 42.510 40.800 -0.085 0.000 1.038 100 D HN 0.455 nan 8.370 nan 0.000 0.499 101 V N 1.685 121.333 119.914 -0.444 0.000 3.478 101 V HA 0.186 4.283 4.120 -0.038 0.000 0.323 101 V C 0.510 176.471 176.094 -0.223 0.000 1.241 101 V CA -0.524 61.549 62.300 -0.379 0.000 1.274 101 V CB -0.974 30.489 31.823 -0.599 0.000 1.115 101 V HN 0.274 nan 8.190 nan 0.000 0.424 102 S N 2.635 118.260 115.700 -0.125 0.000 2.481 102 S HA 0.403 4.851 4.470 -0.038 0.000 0.276 102 S C 0.865 175.439 174.600 -0.042 0.000 1.247 102 S CA 0.245 58.416 58.200 -0.047 0.000 1.053 102 S CB 0.689 63.884 63.200 -0.009 0.000 0.925 102 S HN 0.905 nan 8.310 nan 0.000 0.491 103 T N 0.739 115.274 114.554 -0.033 0.000 2.849 103 T HA 0.389 4.717 4.350 -0.038 0.000 0.276 103 T C 1.022 175.819 174.700 0.163 0.000 0.971 103 T CA -0.792 61.365 62.100 0.095 0.000 0.949 103 T CB 0.170 69.136 68.868 0.164 0.000 1.093 103 T HN 0.389 nan 8.240 nan 0.000 0.545 104 F N 1.965 122.022 119.950 0.180 0.000 2.091 104 F HA -0.180 4.324 4.527 -0.038 0.000 0.299 104 F C 2.041 177.936 175.800 0.159 0.000 1.103 104 F CA 2.390 60.519 58.000 0.215 0.000 1.228 104 F CB -0.530 38.689 39.000 0.365 0.000 0.984 104 F HN 0.731 nan 8.300 nan 0.000 0.477 105 D N 0.079 120.528 120.400 0.082 0.000 2.363 105 D HA -0.126 4.492 4.640 -0.038 0.000 0.226 105 D C 1.774 178.061 176.300 -0.022 0.000 1.020 105 D CA 0.780 54.755 54.000 -0.042 0.000 0.892 105 D CB -0.809 40.136 40.800 0.242 0.000 0.900 105 D HN 0.500 nan 8.370 nan 0.000 0.531 106 I N 0.087 120.592 120.570 -0.107 0.000 3.875 106 I HA 0.159 4.306 4.170 -0.038 0.000 0.329 106 I C 1.302 177.295 176.117 -0.208 0.000 1.295 106 I CA 0.280 61.399 61.300 -0.302 0.000 1.129 106 I CB 0.017 37.689 38.000 -0.547 0.000 1.008 106 I HN 0.154 nan 8.210 nan 0.000 0.413 107 G N 2.311 111.014 108.800 -0.161 0.000 2.147 107 G HA2 -0.316 3.622 3.960 -0.038 0.000 0.244 107 G HA3 -0.316 3.622 3.960 -0.038 0.000 0.244 107 G C 0.540 175.407 174.900 -0.056 0.000 1.005 107 G CA -0.080 44.957 45.100 -0.104 0.000 0.713 107 G HN 0.479 nan 8.290 nan 0.000 0.515 108 R N 0.617 121.090 120.500 -0.045 0.000 2.523 108 R HA 0.139 4.456 4.340 -0.038 0.000 0.281 108 R C -0.996 175.321 176.300 0.028 0.000 0.969 108 R CA 0.884 56.983 56.100 -0.001 0.000 1.093 108 R CB 0.227 30.549 30.300 0.037 0.000 0.917 108 R HN 0.151 nan 8.270 nan 0.000 0.408 109 D N 5.291 125.702 120.400 0.019 0.000 2.408 109 D HA 0.036 4.653 4.640 -0.038 0.000 0.261 109 D C 1.320 177.636 176.300 0.027 0.000 1.190 109 D CA -0.433 53.585 54.000 0.031 0.000 0.910 109 D CB 1.315 42.124 40.800 0.014 0.000 1.097 109 D HN 0.392 nan 8.370 nan 0.000 0.522 110 V N 1.786 121.724 119.914 0.040 0.000 2.453 110 V HA -0.197 3.900 4.120 -0.038 0.000 0.252 110 V C 1.900 178.005 176.094 0.019 0.000 1.068 110 V CA 1.685 64.002 62.300 0.028 0.000 1.070 110 V CB -0.798 31.045 31.823 0.033 0.000 0.664 110 V HN 0.308 nan 8.190 nan 0.000 0.461 111 S N 0.909 116.622 115.700 0.023 0.000 2.368 111 S HA -0.082 4.365 4.470 -0.038 0.000 0.224 111 S C 1.794 176.399 174.600 0.007 0.000 1.029 111 S CA 1.809 60.019 58.200 0.016 0.000 0.988 111 S CB -0.501 62.711 63.200 0.021 0.000 0.838 111 S HN 0.594 nan 8.310 nan 0.000 0.462 112 L N 1.375 122.601 121.223 0.005 0.000 2.046 112 L HA 0.007 4.324 4.340 -0.038 0.000 0.208 112 L C 1.836 178.703 176.870 -0.004 0.000 1.077 112 L CA 1.481 56.317 54.840 -0.006 0.000 0.747 112 L CB -0.654 41.394 42.059 -0.017 0.000 0.896 112 L HN 0.153 nan 8.230 nan 0.000 0.432 113 L N -0.131 121.094 121.223 0.004 0.000 2.017 113 L HA -0.110 4.207 4.340 -0.038 0.000 0.208 113 L C 2.696 179.570 176.870 0.006 0.000 1.073 113 L CA 2.006 56.852 54.840 0.009 0.000 0.745 113 L CB -1.511 40.554 42.059 0.011 0.000 0.894 113 L HN 0.335 nan 8.230 nan 0.000 0.432 114 A N -0.969 121.853 122.820 0.004 0.000 1.902 114 A HA -0.256 4.041 4.320 -0.038 0.000 0.217 114 A C 2.346 179.928 177.584 -0.004 0.000 1.181 114 A CA 1.791 53.830 52.037 0.003 0.000 0.623 114 A CB -0.590 18.412 19.000 0.002 0.000 0.818 114 A HN 0.504 nan 8.150 nan 0.000 0.443 115 E N 0.189 120.385 120.200 -0.007 0.000 2.031 115 E HA -0.172 4.156 4.350 -0.038 0.000 0.193 115 E C 2.023 178.609 176.600 -0.023 0.000 0.994 115 E CA 2.219 58.611 56.400 -0.013 0.000 0.800 115 E CB -0.258 29.434 29.700 -0.013 0.000 0.752 115 E HN 0.529 nan 8.360 nan 0.000 0.447 116 V N -0.831 119.067 119.914 -0.026 0.000 2.515 116 V HA -0.161 3.936 4.120 -0.038 0.000 0.250 116 V C 2.386 178.458 176.094 -0.037 0.000 1.058 116 V CA 1.989 64.264 62.300 -0.042 0.000 1.064 116 V CB -0.708 31.087 31.823 -0.048 0.000 0.675 116 V HN 0.235 nan 8.190 nan 0.000 0.461 117 S N 0.705 116.393 115.700 -0.019 0.000 2.356 117 S HA -0.223 4.224 4.470 -0.038 0.000 0.223 117 S C 2.244 176.823 174.600 -0.035 0.000 1.032 117 S CA 2.037 60.225 58.200 -0.019 0.000 1.005 117 S CB -0.366 62.837 63.200 0.003 0.000 0.867 117 S HN 0.705 nan 8.310 nan 0.000 0.449 118 R N 0.575 121.059 120.500 -0.027 0.000 2.075 118 R HA 0.074 4.392 4.340 -0.038 0.000 0.232 118 R C 2.668 178.944 176.300 -0.039 0.000 1.126 118 R CA 1.271 57.353 56.100 -0.030 0.000 0.963 118 R CB -0.555 29.733 30.300 -0.019 0.000 0.858 118 R HN 0.489 nan 8.270 nan 0.000 0.435 119 A N 0.980 123.776 122.820 -0.040 0.000 1.930 119 A HA -0.021 4.277 4.320 -0.038 0.000 0.217 119 A C 2.180 179.731 177.584 -0.055 0.000 1.175 119 A CA 1.598 53.608 52.037 -0.045 0.000 0.627 119 A CB -0.354 18.618 19.000 -0.047 0.000 0.815 119 A HN 0.381 nan 8.150 nan 0.000 0.443 120 A N -1.536 121.247 122.820 -0.063 0.000 2.195 120 A HA 0.310 4.607 4.320 -0.038 0.000 0.210 120 A C 0.785 178.323 177.584 -0.078 0.000 1.165 120 A CA 1.074 53.069 52.037 -0.071 0.000 0.806 120 A CB -0.210 18.745 19.000 -0.076 0.000 0.847 120 A HN 0.566 nan 8.150 nan 0.000 0.482 121 D N -1.184 119.165 120.400 -0.085 0.000 2.699 121 D HA -0.125 4.492 4.640 -0.038 0.000 0.239 121 D C -0.823 175.372 176.300 -0.174 0.000 1.136 121 D CA 0.890 54.819 54.000 -0.119 0.000 0.668 121 D CB -1.551 39.189 40.800 -0.099 0.000 1.060 121 D HN 0.210 nan 8.370 nan 0.000 0.429 122 V N 2.536 122.354 119.914 -0.160 0.000 2.638 122 V HA 0.326 4.423 4.120 -0.038 0.000 0.306 122 V C 0.353 176.370 176.094 -0.128 0.000 1.052 122 V CA -0.979 61.223 62.300 -0.162 0.000 0.885 122 V CB 1.927 33.709 31.823 -0.068 0.000 0.999 122 V HN 0.240 nan 8.190 nan 0.000 0.424 123 H N 4.776 123.847 119.070 0.002 0.000 2.815 123 H HA 0.443 4.976 4.556 -0.038 0.000 0.350 123 H C -0.421 174.910 175.328 0.004 0.000 1.080 123 H CA 0.389 56.438 56.048 0.002 0.000 1.433 123 H CB 1.048 30.814 29.762 0.007 0.000 1.432 123 H HN 0.433 nan 8.280 nan 0.000 0.592 124 I N 3.093 123.739 120.570 0.126 0.000 2.478 124 I HA 0.103 4.250 4.170 -0.038 0.000 0.287 124 I C -0.332 175.805 176.117 0.035 0.000 1.042 124 I CA -0.781 60.557 61.300 0.064 0.000 1.067 124 I CB 2.132 40.156 38.000 0.040 0.000 1.233 124 I HN 0.132 nan 8.210 nan 0.000 0.431 125 V N 5.603 125.525 119.914 0.012 0.000 2.407 125 V HA 0.547 4.644 4.120 -0.038 0.000 0.278 125 V C 0.669 176.742 176.094 -0.036 0.000 1.037 125 V CA -0.381 61.908 62.300 -0.018 0.000 0.900 125 V CB 1.334 33.141 31.823 -0.028 0.000 0.983 125 V HN 0.835 nan 8.190 nan 0.000 0.459 126 A N 4.423 127.220 122.820 -0.039 0.000 2.271 126 A HA 0.923 5.220 4.320 -0.038 0.000 0.288 126 A C 0.205 177.751 177.584 -0.063 0.000 1.094 126 A CA 0.023 52.035 52.037 -0.043 0.000 0.828 126 A CB 0.998 19.983 19.000 -0.026 0.000 1.091 126 A HN 1.262 nan 8.150 nan 0.000 0.493 127 A N -0.225 122.557 122.820 -0.064 0.000 2.384 127 A HA 0.828 5.125 4.320 -0.038 0.000 0.312 127 A C 0.020 177.563 177.584 -0.068 0.000 1.113 127 A CA 0.034 52.021 52.037 -0.083 0.000 0.779 127 A CB 1.432 20.373 19.000 -0.099 0.000 1.307 127 A HN 1.214 nan 8.150 nan 0.000 0.436 128 T N -1.263 113.219 114.554 -0.120 0.000 2.762 128 T HA 0.802 5.130 4.350 -0.038 0.000 0.272 128 T C 0.374 174.936 174.700 -0.230 0.000 0.982 128 T CA 0.929 62.945 62.100 -0.141 0.000 1.013 128 T CB 1.092 69.832 68.868 -0.214 0.000 1.309 128 T HN 2.713 nan 8.240 nan 0.000 0.572 129 G N -0.221 108.352 108.800 -0.378 0.000 2.466 129 G HA2 0.106 4.043 3.960 -0.038 0.000 0.316 129 G HA3 0.106 4.043 3.960 -0.038 0.000 0.316 129 G C -1.830 173.161 174.900 0.152 0.000 1.270 129 G CA -0.363 44.387 45.100 -0.584 0.000 0.982 129 G HN 0.907 nan 8.290 nan 0.000 0.506 130 L N -1.356 120.006 121.223 0.232 0.000 2.455 130 L HA 0.603 4.920 4.340 -0.038 0.000 0.264 130 L C -0.009 177.087 176.870 0.377 0.000 0.968 130 L CA -0.779 54.309 54.840 0.413 0.000 0.827 130 L CB 2.182 44.567 42.059 0.543 0.000 1.317 130 L HN 0.826 nan 8.230 nan 0.000 0.407 131 W N 2.566 123.941 121.300 0.124 0.000 2.048 131 W HA 0.316 4.952 4.660 -0.040 0.000 0.572 131 W C 0.786 177.340 176.519 0.058 0.000 1.941 131 W CA -0.217 57.118 57.345 -0.015 0.000 2.181 131 W CB 0.278 29.615 29.460 -0.205 0.000 2.444 131 W HN 0.343 nan 8.180 nan 0.000 0.765 132 F N 0.807 120.491 119.950 -0.444 0.000 2.660 132 F HA 0.294 4.801 4.527 -0.033 0.000 0.297 132 F C 0.225 175.845 175.800 -0.300 0.000 1.132 132 F CA -0.475 57.274 58.000 -0.418 0.000 1.372 132 F CB -0.578 38.048 39.000 -0.623 0.000 1.003 132 F HN 0.035 nan 8.300 nan 0.000 0.524 133 D N 2.078 122.445 120.400 -0.055 0.000 2.945 133 D HA 0.226 4.843 4.640 -0.038 0.000 0.366 133 D C -2.787 173.600 176.300 0.144 0.000 1.352 133 D CA -2.017 52.021 54.000 0.062 0.000 0.810 133 D CB 0.599 41.443 40.800 0.072 0.000 1.170 133 D HN 0.064 nan 8.370 nan 0.000 0.461 134 P HA 0.244 nan 4.420 nan 0.000 0.275 134 P C -2.552 174.795 177.300 0.079 0.000 1.227 134 P CA -1.004 62.211 63.100 0.192 0.000 0.781 134 P CB 1.052 32.897 31.700 0.240 0.000 0.906 135 P HA 0.194 nan 4.420 nan 0.000 0.277 135 P C 1.324 178.608 177.300 -0.026 0.000 1.271 135 P CA -0.496 62.640 63.100 0.059 0.000 0.795 135 P CB 1.234 33.014 31.700 0.132 0.000 1.101 136 L N 0.171 121.373 121.223 -0.035 0.000 2.043 136 L HA -0.210 4.108 4.340 -0.038 0.000 0.212 136 L C 2.567 179.384 176.870 -0.087 0.000 1.075 136 L CA 1.951 56.746 54.840 -0.075 0.000 0.752 136 L CB -0.970 41.062 42.059 -0.044 0.000 0.891 136 L HN 0.397 nan 8.230 nan 0.000 0.432 137 S N -1.045 114.625 115.700 -0.050 0.000 2.465 137 S HA -0.120 4.327 4.470 -0.038 0.000 0.241 137 S C 1.825 176.357 174.600 -0.114 0.000 1.000 137 S CA 1.053 59.210 58.200 -0.071 0.000 0.964 137 S CB -0.014 63.154 63.200 -0.053 0.000 0.763 137 S HN 0.294 nan 8.310 nan 0.000 0.512 138 M N 0.455 119.988 119.600 -0.112 0.000 2.557 138 M HA 0.206 4.663 4.480 -0.038 0.000 0.262 138 M C 1.897 178.056 176.300 -0.235 0.000 1.168 138 M CA 0.815 56.052 55.300 -0.106 0.000 1.194 138 M CB -0.916 31.692 32.600 0.013 0.000 1.311 138 M HN 0.166 nan 8.290 nan 0.000 0.489 139 R N 0.497 120.683 120.500 -0.524 0.000 2.200 139 R HA -0.051 4.266 4.340 -0.038 0.000 0.234 139 R C 1.766 177.758 176.300 -0.513 0.000 1.127 139 R CA 0.972 56.437 56.100 -1.059 0.000 0.989 139 R CB -0.400 29.490 30.300 -0.682 0.000 0.869 139 R HN 0.360 nan 8.270 nan 0.000 0.459 140 L N 0.359 121.448 121.223 -0.223 0.000 2.592 140 L HA 0.099 4.416 4.340 -0.038 0.000 0.227 140 L C 0.652 177.518 176.870 -0.007 0.000 1.127 140 L CA -0.095 54.693 54.840 -0.086 0.000 0.884 140 L CB -0.056 41.960 42.059 -0.072 0.000 1.065 140 L HN -0.023 nan 8.230 nan 0.000 0.457 141 R N 1.098 121.615 120.500 0.028 0.000 2.641 141 R HA 0.196 4.514 4.340 -0.038 0.000 0.269 141 R C 0.549 176.915 176.300 0.111 0.000 1.074 141 R CA 0.024 56.157 56.100 0.055 0.000 1.133 141 R CB 0.900 31.219 30.300 0.031 0.000 1.029 141 R HN 0.114 nan 8.270 nan 0.000 0.488 142 S N -0.524 115.207 115.700 0.051 0.000 2.669 142 S HA 0.076 4.523 4.470 -0.038 0.000 0.270 142 S C 1.268 175.878 174.600 0.017 0.000 1.225 142 S CA -0.711 57.515 58.200 0.043 0.000 0.991 142 S CB 1.260 64.471 63.200 0.018 0.000 0.987 142 S HN 0.399 nan 8.310 nan 0.000 0.552 143 V N 1.108 121.026 119.914 0.006 0.000 2.392 143 V HA -0.158 3.939 4.120 -0.038 0.000 0.249 143 V C 2.236 178.306 176.094 -0.039 0.000 1.059 143 V CA 2.515 64.802 62.300 -0.022 0.000 1.051 143 V CB -1.175 30.645 31.823 -0.005 0.000 0.658 143 V HN 0.943 nan 8.190 nan 0.000 0.455 144 E N 0.085 120.271 120.200 -0.023 0.000 2.072 144 E HA -0.190 4.137 4.350 -0.038 0.000 0.191 144 E C 2.171 178.744 176.600 -0.046 0.000 0.985 144 E CA 1.684 58.068 56.400 -0.026 0.000 0.801 144 E CB -0.224 29.468 29.700 -0.013 0.000 0.750 144 E HN 0.724 nan 8.360 nan 0.000 0.452 145 E N 0.312 120.486 120.200 -0.044 0.000 2.051 145 E HA -0.155 4.172 4.350 -0.038 0.000 0.192 145 E C 2.086 178.627 176.600 -0.099 0.000 0.991 145 E CA 0.859 57.228 56.400 -0.053 0.000 0.799 145 E CB -0.135 29.541 29.700 -0.040 0.000 0.748 145 E HN 0.206 nan 8.360 nan 0.000 0.449 146 L N 0.650 121.780 121.223 -0.155 0.000 2.083 146 L HA -0.188 4.129 4.340 -0.038 0.000 0.209 146 L C 2.550 179.064 176.870 -0.592 0.000 1.083 146 L CA 1.200 55.816 54.840 -0.373 0.000 0.752 146 L CB -0.632 41.203 42.059 -0.373 0.000 0.899 146 L HN 0.189 nan 8.230 nan 0.000 0.433 147 T N -1.244 113.126 114.554 -0.307 0.000 2.788 147 T HA -0.186 4.142 4.350 -0.038 0.000 0.268 147 T C 1.933 176.577 174.700 -0.092 0.000 1.044 147 T CA 1.013 63.012 62.100 -0.168 0.000 1.139 147 T CB -0.101 68.743 68.868 -0.039 0.000 0.867 147 T HN 0.279 nan 8.240 nan 0.000 0.454 148 Q N 0.058 119.815 119.800 -0.070 0.000 2.123 148 Q HA 0.073 4.391 4.340 -0.038 0.000 0.199 148 Q C 1.980 177.996 176.000 0.026 0.000 0.966 148 Q CA 0.973 56.768 55.803 -0.014 0.000 0.845 148 Q CB -0.596 28.136 28.738 -0.009 0.000 0.907 148 Q HN 0.641 nan 8.270 nan 0.000 0.439 149 F N 0.313 120.170 119.950 -0.155 0.000 2.113 149 F HA -0.232 4.272 4.527 -0.039 0.000 0.297 149 F C 1.666 177.523 175.800 0.095 0.000 1.103 149 F CA 0.971 58.919 58.000 -0.087 0.000 1.248 149 F CB -0.042 38.857 39.000 -0.168 0.000 0.999 149 F HN -0.068 nan 8.300 nan 0.000 0.475 150 F N 0.927 120.782 119.950 -0.157 0.000 2.134 150 F HA -0.177 4.327 4.527 -0.037 0.000 0.299 150 F C 2.233 177.923 175.800 -0.183 0.000 1.097 150 F CA 0.952 58.809 58.000 -0.237 0.000 1.264 150 F CB -1.543 37.422 39.000 -0.057 0.000 1.001 150 F HN 0.022 nan 8.300 nan 0.000 0.479 151 L N -0.460 120.815 121.223 0.087 0.000 2.083 151 L HA -0.189 4.129 4.340 -0.038 0.000 0.209 151 L C 2.724 179.601 176.870 0.012 0.000 1.083 151 L CA 1.228 56.091 54.840 0.039 0.000 0.752 151 L CB -0.572 41.507 42.059 0.034 0.000 0.899 151 L HN 0.082 nan 8.230 nan 0.000 0.433 152 R N 0.755 121.248 120.500 -0.012 0.000 2.080 152 R HA -0.196 4.121 4.340 -0.038 0.000 0.236 152 R C 2.018 178.337 176.300 0.033 0.000 1.137 152 R CA 1.856 57.968 56.100 0.021 0.000 0.943 152 R CB -0.185 30.121 30.300 0.009 0.000 0.846 152 R HN 0.411 nan 8.270 nan 0.000 0.431 153 E N 0.020 120.155 120.200 -0.109 0.000 2.204 153 E HA -0.163 4.165 4.350 -0.038 0.000 0.195 153 E C 2.037 178.604 176.600 -0.056 0.000 0.990 153 E CA 1.181 57.519 56.400 -0.104 0.000 0.821 153 E CB -0.008 29.538 29.700 -0.257 0.000 0.750 153 E HN 0.498 nan 8.360 nan 0.000 0.477 154 I N 0.564 121.107 120.570 -0.045 0.000 2.400 154 I HA -0.207 3.941 4.170 -0.038 0.000 0.248 154 I C 2.240 178.348 176.117 -0.015 0.000 1.109 154 I CA 0.956 62.233 61.300 -0.038 0.000 1.425 154 I CB 0.046 38.024 38.000 -0.036 0.000 1.094 154 I HN 0.031 nan 8.210 nan 0.000 0.425 155 Q N -0.856 118.955 119.800 0.019 0.000 2.304 155 Q HA -0.069 4.248 4.340 -0.038 0.000 0.204 155 Q C 1.876 177.924 176.000 0.080 0.000 0.936 155 Q CA 0.904 56.730 55.803 0.038 0.000 0.878 155 Q CB 0.003 28.770 28.738 0.047 0.000 0.983 155 Q HN 0.477 nan 8.270 nan 0.000 0.516 156 Y N 0.454 120.740 120.300 -0.023 0.000 2.301 156 Y HA 0.248 4.775 4.550 -0.038 0.000 0.295 156 Y C 0.640 176.533 175.900 -0.012 0.000 1.119 156 Y CA 1.213 59.306 58.100 -0.012 0.000 1.162 156 Y CB 0.734 39.191 38.460 -0.005 0.000 1.046 156 Y HN 0.100 nan 8.280 nan 0.000 0.538 157 G N 0.382 109.192 108.800 0.017 0.000 2.362 157 G HA2 -0.012 3.925 3.960 -0.038 0.000 0.656 157 G HA3 -0.012 3.925 3.960 -0.038 0.000 0.656 157 G C -1.564 173.356 174.900 0.034 0.000 1.376 157 G CA -0.573 44.483 45.100 -0.073 0.000 0.971 157 G HN 0.203 nan 8.290 nan 0.000 0.636 158 I N 2.176 122.755 120.570 0.015 0.000 2.452 158 I HA 0.304 4.451 4.170 -0.038 0.000 0.287 158 I C 1.178 177.355 176.117 0.100 0.000 1.079 158 I CA 0.503 61.842 61.300 0.066 0.000 1.387 158 I CB 0.578 38.611 38.000 0.054 0.000 1.404 158 I HN 0.961 nan 8.210 nan 0.000 0.522 159 E N 3.728 124.028 120.200 0.165 0.000 3.229 159 E HA -0.320 4.007 4.350 -0.038 0.000 0.354 159 E C -0.041 176.660 176.600 0.168 0.000 1.487 159 E CA 1.773 58.276 56.400 0.172 0.000 1.617 159 E CB -0.483 29.301 29.700 0.141 0.000 1.768 159 E HN 0.939 nan 8.360 nan 0.000 0.497 160 D N -0.014 120.454 120.400 0.112 0.000 2.559 160 D HA 0.074 4.691 4.640 -0.038 0.000 0.234 160 D C 0.890 177.191 176.300 0.002 0.000 1.226 160 D CA 0.812 54.860 54.000 0.081 0.000 0.830 160 D CB -0.085 40.771 40.800 0.093 0.000 1.028 160 D HN 0.401 nan 8.370 nan 0.000 0.492 161 T N -4.332 110.213 114.554 -0.014 0.000 3.057 161 T HA 0.303 4.630 4.350 -0.038 0.000 0.254 161 T C 1.856 176.505 174.700 -0.084 0.000 1.094 161 T CA 0.649 62.730 62.100 -0.033 0.000 1.088 161 T CB -0.144 68.719 68.868 -0.008 0.000 0.934 161 T HN 0.353 nan 8.240 nan 0.000 0.497 162 G N 1.556 110.260 108.800 -0.159 0.000 2.184 162 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.264 162 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.264 162 G C 0.086 174.908 174.900 -0.130 0.000 0.975 162 G CA 0.167 45.143 45.100 -0.208 0.000 0.642 162 G HN 0.672 nan 8.290 nan 0.000 0.536 163 I N 1.597 122.118 120.570 -0.082 0.000 2.436 163 I HA 0.251 4.398 4.170 -0.038 0.000 0.289 163 I C 1.015 177.100 176.117 -0.053 0.000 1.083 163 I CA -0.277 60.991 61.300 -0.053 0.000 1.372 163 I CB 0.515 38.499 38.000 -0.027 0.000 1.408 163 I HN 0.066 nan 8.210 nan 0.000 0.516 164 R N 5.205 125.672 120.500 -0.055 0.000 2.297 164 R HA 0.578 4.896 4.340 -0.038 0.000 0.308 164 R C -0.036 176.233 176.300 -0.051 0.000 1.029 164 R CA -0.628 55.441 56.100 -0.052 0.000 0.929 164 R CB 1.268 31.536 30.300 -0.053 0.000 1.046 164 R HN 0.719 nan 8.270 nan 0.000 0.461 165 A N 1.605 124.392 122.820 -0.056 0.000 2.462 165 A HA 0.309 4.606 4.320 -0.038 0.000 0.243 165 A C 1.050 178.586 177.584 -0.080 0.000 1.076 165 A CA 0.069 52.065 52.037 -0.068 0.000 0.773 165 A CB 0.361 19.310 19.000 -0.085 0.000 1.010 165 A HN 0.944 nan 8.150 nan 0.000 0.493 166 G N 0.672 109.420 108.800 -0.088 0.000 3.453 166 G HA2 0.468 4.405 3.960 -0.038 0.000 0.263 166 G HA3 0.468 4.405 3.960 -0.038 0.000 0.263 166 G C -0.055 174.762 174.900 -0.139 0.000 1.060 166 G CA 0.261 45.298 45.100 -0.105 0.000 0.793 166 G HN 0.773 nan 8.290 nan 0.000 0.532 167 I N -0.397 120.089 120.570 -0.139 0.000 2.842 167 I HA 0.428 4.576 4.170 -0.038 0.000 0.296 167 I C -1.417 174.605 176.117 -0.160 0.000 1.538 167 I CA -1.022 60.179 61.300 -0.165 0.000 0.994 167 I CB 2.182 40.098 38.000 -0.141 0.000 1.372 167 I HN -0.119 nan 8.210 nan 0.000 0.478 171 A N 0.654 123.628 122.820 0.257 0.000 2.601 171 A HA 1.060 5.357 4.320 -0.038 0.000 0.291 171 A C -0.450 177.237 177.584 0.172 0.000 1.075 171 A CA -0.015 52.187 52.037 0.274 0.000 0.671 171 A CB 1.550 20.747 19.000 0.328 0.000 1.277 171 A HN 2.780 nan 8.150 nan 0.000 0.417 172 T N -1.804 112.844 114.554 0.158 0.000 2.889 172 T HA 0.713 5.041 4.350 -0.038 0.000 0.315 172 T C -0.564 174.153 174.700 0.029 0.000 1.291 172 T CA 0.072 62.207 62.100 0.058 0.000 1.028 172 T CB 1.518 70.408 68.868 0.037 0.000 1.235 172 T HN 1.704 nan 8.240 nan 0.000 0.491 173 T N -0.692 113.809 114.554 -0.089 0.000 3.401 173 T HA 0.709 5.036 4.350 -0.038 0.000 0.341 173 T C 0.818 175.466 174.700 -0.087 0.000 1.674 173 T CA -0.040 61.981 62.100 -0.130 0.000 1.600 173 T CB -0.185 68.472 68.868 -0.352 0.000 0.974 173 T HN 2.028 nan 8.240 nan 0.000 0.672 174 G N 1.775 110.550 108.800 -0.041 0.000 2.500 174 G HA2 -0.099 3.839 3.960 -0.038 0.000 0.209 174 G HA3 -0.099 3.839 3.960 -0.038 0.000 0.209 174 G C -0.552 174.325 174.900 -0.039 0.000 1.283 174 G CA -0.709 44.364 45.100 -0.046 0.000 0.960 174 G HN 0.766 nan 8.290 nan 0.000 0.528 175 K N 0.622 120.998 120.400 -0.040 0.000 2.550 175 K HA 0.415 4.713 4.320 -0.038 0.000 0.280 175 K C 0.926 177.508 176.600 -0.030 0.000 0.987 175 K CA 0.458 56.724 56.287 -0.035 0.000 1.048 175 K CB 0.088 32.569 32.500 -0.031 0.000 0.879 175 K HN 1.618 nan 8.250 nan 0.000 0.491 176 A N 3.667 126.469 122.820 -0.030 0.000 2.477 176 A HA 0.111 4.408 4.320 -0.038 0.000 0.246 176 A C 0.393 177.973 177.584 -0.007 0.000 1.078 176 A CA 0.120 52.144 52.037 -0.023 0.000 0.770 176 A CB -0.030 18.944 19.000 -0.042 0.000 1.011 176 A HN 0.869 nan 8.150 nan 0.000 0.494 177 T N 0.841 115.405 114.554 0.016 0.000 2.788 177 T HA 0.378 4.706 4.350 -0.038 0.000 0.287 177 T C -1.808 172.924 174.700 0.053 0.000 1.007 177 T CA -1.155 60.969 62.100 0.041 0.000 1.005 177 T CB 0.523 69.437 68.868 0.077 0.000 1.012 177 T HN 0.324 nan 8.240 nan 0.000 0.530 178 P HA -0.054 nan 4.420 nan 0.000 0.215 178 P C 1.220 178.582 177.300 0.104 0.000 1.153 178 P CA 0.726 63.869 63.100 0.071 0.000 0.853 178 P CB -0.137 31.608 31.700 0.076 0.000 0.788 179 F N 0.681 120.646 119.950 0.024 0.000 2.134 179 F HA -0.184 4.319 4.527 -0.039 0.000 0.299 179 F C 2.098 177.934 175.800 0.060 0.000 1.097 179 F CA 1.612 59.636 58.000 0.040 0.000 1.264 179 F CB -0.953 38.073 39.000 0.043 0.000 1.001 179 F HN -0.093 nan 8.300 nan 0.000 0.479 180 Q N -0.035 119.731 119.800 -0.057 0.000 2.170 180 Q HA -0.218 4.099 4.340 -0.038 0.000 0.203 180 Q C 2.074 177.990 176.000 -0.141 0.000 0.976 180 Q CA 1.847 57.576 55.803 -0.124 0.000 0.858 180 Q CB -0.336 28.408 28.738 0.010 0.000 0.907 180 Q HN 0.583 nan 8.270 nan 0.000 0.433 181 E N 0.550 120.692 120.200 -0.097 0.000 2.077 181 E HA -0.152 4.176 4.350 -0.038 0.000 0.193 181 E C 2.026 178.572 176.600 -0.090 0.000 0.989 181 E CA 0.743 57.095 56.400 -0.081 0.000 0.800 181 E CB -0.030 29.643 29.700 -0.045 0.000 0.746 181 E HN 0.349 nan 8.360 nan 0.000 0.452 182 L N 0.511 121.650 121.223 -0.140 0.000 2.083 182 L HA -0.169 4.148 4.340 -0.038 0.000 0.209 182 L C 2.480 179.265 176.870 -0.142 0.000 1.083 182 L CA 0.706 55.465 54.840 -0.135 0.000 0.752 182 L CB -0.430 41.536 42.059 -0.155 0.000 0.899 182 L HN 0.066 nan 8.230 nan 0.000 0.433 183 V N -0.025 119.729 119.914 -0.267 0.000 2.295 183 V HA -0.275 3.823 4.120 -0.038 0.000 0.246 183 V C 2.473 178.665 176.094 0.164 0.000 1.049 183 V CA 1.345 63.615 62.300 -0.050 0.000 1.024 183 V CB -0.358 31.393 31.823 -0.119 0.000 0.648 183 V HN 0.326 nan 8.190 nan 0.000 0.447 184 L N -0.316 120.959 121.223 0.087 0.000 2.093 184 L HA -0.154 4.164 4.340 -0.038 0.000 0.208 184 L C 2.444 179.468 176.870 0.257 0.000 1.085 184 L CA 1.881 56.834 54.840 0.187 0.000 0.755 184 L CB -1.105 40.910 42.059 -0.074 0.000 0.904 184 L HN 0.400 nan 8.230 nan 0.000 0.435 185 K N 0.065 120.547 120.400 0.136 0.000 2.057 185 K HA -0.090 4.207 4.320 -0.038 0.000 0.206 185 K C 2.209 178.911 176.600 0.170 0.000 1.050 185 K CA 1.339 57.710 56.287 0.140 0.000 0.935 185 K CB -0.138 32.402 32.500 0.066 0.000 0.715 185 K HN 0.232 nan 8.250 nan 0.000 0.439 186 A N 1.441 124.367 122.820 0.176 0.000 1.969 186 A HA -0.085 4.212 4.320 -0.038 0.000 0.218 186 A C 2.331 180.153 177.584 0.397 0.000 1.169 186 A CA 1.723 53.883 52.037 0.204 0.000 0.635 186 A CB -0.584 18.454 19.000 0.063 0.000 0.810 186 A HN 0.329 nan 8.150 nan 0.000 0.445 187 A N -0.060 123.024 122.820 0.440 0.000 1.898 187 A HA 0.190 4.487 4.320 -0.038 0.000 0.216 187 A C 2.498 180.180 177.584 0.163 0.000 1.181 187 A CA 1.944 54.146 52.037 0.275 0.000 0.620 187 A CB -0.980 18.135 19.000 0.192 0.000 0.819 187 A HN 1.007 nan 8.150 nan 0.000 0.442 188 A N -0.025 122.918 122.820 0.205 0.000 1.902 188 A HA -0.169 4.128 4.320 -0.038 0.000 0.217 188 A C 2.253 179.890 177.584 0.088 0.000 1.181 188 A CA 1.564 53.676 52.037 0.126 0.000 0.623 188 A CB -0.453 18.686 19.000 0.232 0.000 0.818 188 A HN 0.566 nan 8.150 nan 0.000 0.443 189 R N -0.518 120.052 120.500 0.116 0.000 2.075 189 R HA -0.026 4.291 4.340 -0.038 0.000 0.232 189 R C 2.492 178.837 176.300 0.075 0.000 1.126 189 R CA 1.170 57.320 56.100 0.084 0.000 0.963 189 R CB -0.500 29.848 30.300 0.080 0.000 0.858 189 R HN 0.490 nan 8.270 nan 0.000 0.435 190 A N 0.539 123.430 122.820 0.119 0.000 1.933 190 A HA -0.198 4.100 4.320 -0.038 0.000 0.218 190 A C 2.218 179.822 177.584 0.033 0.000 1.175 190 A CA 1.883 53.982 52.037 0.104 0.000 0.628 190 A CB -0.594 18.528 19.000 0.204 0.000 0.814 190 A HN 0.311 nan 8.150 nan 0.000 0.444 191 S N -0.510 115.196 115.700 0.009 0.000 2.355 191 S HA -0.083 4.364 4.470 -0.038 0.000 0.222 191 S C 1.935 176.511 174.600 -0.040 0.000 1.031 191 S CA 1.396 59.568 58.200 -0.048 0.000 0.993 191 S CB -0.469 62.677 63.200 -0.090 0.000 0.859 191 S HN 0.494 nan 8.310 nan 0.000 0.453 192 L N 0.979 122.192 121.223 -0.017 0.000 2.083 192 L HA -0.063 4.255 4.340 -0.038 0.000 0.209 192 L C 2.856 179.719 176.870 -0.012 0.000 1.083 192 L CA 1.255 56.087 54.840 -0.014 0.000 0.752 192 L CB -0.575 41.486 42.059 0.004 0.000 0.899 192 L HN 0.419 nan 8.230 nan 0.000 0.433 193 A N -0.496 122.323 122.820 -0.001 0.000 2.014 193 A HA -0.134 4.164 4.320 -0.038 0.000 0.218 193 A C 2.299 179.876 177.584 -0.011 0.000 1.163 193 A CA 1.898 53.935 52.037 -0.001 0.000 0.652 193 A CB -0.510 18.497 19.000 0.011 0.000 0.808 193 A HN 0.507 nan 8.150 nan 0.000 0.449 194 T N -6.320 108.221 114.554 -0.021 0.000 2.978 194 T HA 0.433 4.760 4.350 -0.038 0.000 0.248 194 T C 1.467 176.135 174.700 -0.052 0.000 1.018 194 T CA 1.126 63.206 62.100 -0.033 0.000 1.026 194 T CB 0.417 69.264 68.868 -0.035 0.000 1.032 194 T HN 1.618 nan 8.240 nan 0.000 0.485 195 G N 1.010 109.772 108.800 -0.064 0.000 2.175 195 G HA2 -0.217 3.720 3.960 -0.038 0.000 0.244 195 G HA3 -0.217 3.720 3.960 -0.038 0.000 0.244 195 G C 0.081 174.907 174.900 -0.124 0.000 0.982 195 G CA -0.060 44.990 45.100 -0.084 0.000 0.641 195 G HN 0.705 nan 8.290 nan 0.000 0.527 196 V N 3.795 123.632 119.914 -0.128 0.000 2.637 196 V HA 0.404 4.501 4.120 -0.038 0.000 0.296 196 V C -0.690 175.266 176.094 -0.230 0.000 1.046 196 V CA -0.668 61.526 62.300 -0.176 0.000 1.066 196 V CB 1.338 33.074 31.823 -0.144 0.000 0.968 196 V HN 0.304 nan 8.190 nan 0.000 0.483 197 P HA 0.289 nan 4.420 nan 0.000 0.276 197 P C -1.070 176.050 177.300 -0.300 0.000 1.261 197 P CA -0.224 62.609 63.100 -0.444 0.000 0.800 197 P CB 1.262 32.337 31.700 -1.042 0.000 1.066 198 V N -0.069 119.727 119.914 -0.196 0.000 2.604 198 V HA 0.529 4.626 4.120 -0.038 0.000 0.305 198 V C 0.394 176.541 176.094 0.088 0.000 1.043 198 V CA -0.263 61.969 62.300 -0.113 0.000 0.888 198 V CB 1.649 33.309 31.823 -0.273 0.000 0.995 198 V HN 0.685 nan 8.190 nan 0.000 0.429 199 T N 2.548 117.171 114.554 0.117 0.000 2.900 199 T HA 0.757 5.084 4.350 -0.038 0.000 0.295 199 T C -0.451 174.351 174.700 0.170 0.000 1.044 199 T CA -0.061 62.155 62.100 0.193 0.000 0.995 199 T CB 1.717 70.708 68.868 0.205 0.000 1.072 199 T HN 1.064 nan 8.240 nan 0.000 0.473 200 T N 0.721 115.382 114.554 0.179 0.000 2.906 200 T HA 0.568 4.895 4.350 -0.038 0.000 0.295 200 T C -0.956 173.841 174.700 0.162 0.000 1.075 200 T CA -0.770 61.459 62.100 0.216 0.000 1.005 200 T CB 1.386 70.411 68.868 0.262 0.000 1.136 200 T HN 0.804 nan 8.240 nan 0.000 0.498 201 H N 0.591 119.756 119.070 0.158 0.000 2.459 201 H HA 0.674 5.208 4.556 -0.037 0.000 0.332 201 H C -0.053 175.415 175.328 0.235 0.000 1.094 201 H CA -0.354 55.801 56.048 0.179 0.000 1.224 201 H CB 1.344 31.417 29.762 0.518 0.000 1.449 201 H HN 1.052 nan 8.280 nan 0.000 0.484 202 T N 1.476 116.221 114.554 0.319 0.000 2.838 202 T HA 0.638 4.966 4.350 -0.038 0.000 0.292 202 T C -0.521 174.313 174.700 0.223 0.000 1.113 202 T CA -0.771 61.507 62.100 0.296 0.000 1.008 202 T CB 1.384 70.355 68.868 0.172 0.000 1.259 202 T HN 0.684 nan 8.240 nan 0.000 0.520 203 A N 0.704 123.608 122.820 0.142 0.000 2.969 203 A HA 0.745 5.042 4.320 -0.038 0.000 0.328 203 A C 1.693 179.280 177.584 0.005 0.000 1.355 203 A CA -0.099 51.974 52.037 0.060 0.000 1.018 203 A CB -0.966 18.046 19.000 0.020 0.000 1.159 203 A HN 1.420 nan 8.150 nan 0.000 0.505 204 A N 1.552 124.387 122.820 0.027 0.000 1.909 204 A HA -0.287 4.010 4.320 -0.038 0.000 0.221 204 A C 2.605 180.106 177.584 -0.139 0.000 1.223 204 A CA 2.921 54.966 52.037 0.014 0.000 0.658 204 A CB -1.148 17.895 19.000 0.071 0.000 0.831 204 A HN 1.618 nan 8.150 nan 0.000 0.462 205 S N -0.623 115.019 115.700 -0.097 0.000 2.387 205 S HA -0.261 4.186 4.470 -0.038 0.000 0.230 205 S C 1.622 176.112 174.600 -0.183 0.000 1.035 205 S CA 1.606 59.732 58.200 -0.124 0.000 1.014 205 S CB -0.579 62.580 63.200 -0.067 0.000 0.836 205 S HN 0.731 nan 8.310 nan 0.000 0.466 206 Q N 0.491 120.194 119.800 -0.162 0.000 2.322 206 Q HA 0.293 4.611 4.340 -0.038 0.000 0.203 206 Q C -0.235 175.623 176.000 -0.236 0.000 0.923 206 Q CA -0.244 55.463 55.803 -0.160 0.000 0.949 206 Q CB -0.058 28.623 28.738 -0.095 0.000 1.039 206 Q HN 0.497 nan 8.270 nan 0.000 0.496 207 R N 0.465 120.692 120.500 -0.455 0.000 3.516 207 R HA -0.214 4.104 4.340 -0.038 0.000 0.271 207 R C -0.182 176.017 176.300 -0.169 0.000 1.098 207 R CA 0.476 56.151 56.100 -0.709 0.000 0.732 207 R CB -1.425 28.525 30.300 -0.584 0.000 1.152 207 R HN 0.332 nan 8.270 nan 0.000 0.455 208 D N -0.220 120.141 120.400 -0.064 0.000 2.158 208 D HA -0.135 4.483 4.640 -0.038 0.000 0.197 208 D C 2.057 178.395 176.300 0.063 0.000 0.995 208 D CA 1.764 55.773 54.000 0.015 0.000 0.846 208 D CB -0.361 40.466 40.800 0.045 0.000 0.941 208 D HN 0.600 nan 8.370 nan 0.000 0.456 209 G N 0.629 109.543 108.800 0.190 0.000 2.507 209 G HA2 -0.335 3.603 3.960 -0.038 0.000 0.221 209 G HA3 -0.335 3.603 3.960 -0.038 0.000 0.221 209 G C 1.494 176.379 174.900 -0.025 0.000 1.119 209 G CA 0.950 46.106 45.100 0.093 0.000 0.751 209 G HN 0.338 nan 8.290 nan 0.000 0.574 210 E N -0.468 119.781 120.200 0.082 0.000 2.072 210 E HA -0.144 4.184 4.350 -0.038 0.000 0.191 210 E C 2.449 179.018 176.600 -0.050 0.000 0.985 210 E CA 1.062 57.465 56.400 0.005 0.000 0.801 210 E CB -0.149 29.593 29.700 0.070 0.000 0.750 210 E HN 0.642 nan 8.360 nan 0.000 0.452 211 Q N 0.838 120.607 119.800 -0.052 0.000 2.083 211 Q HA -0.206 4.111 4.340 -0.038 0.000 0.198 211 Q C 2.090 177.991 176.000 -0.164 0.000 0.969 211 Q CA 1.228 56.981 55.803 -0.083 0.000 0.838 211 Q CB 0.138 28.834 28.738 -0.070 0.000 0.900 211 Q HN 0.296 nan 8.270 nan 0.000 0.436 212 Q N -0.050 119.624 119.800 -0.209 0.000 2.096 212 Q HA -0.173 4.145 4.340 -0.038 0.000 0.204 212 Q C 2.131 177.826 176.000 -0.509 0.000 0.982 212 Q CA 1.444 56.980 55.803 -0.445 0.000 0.850 212 Q CB -0.242 28.321 28.738 -0.291 0.000 0.901 212 Q HN 0.488 nan 8.270 nan 0.000 0.422 213 A N 1.262 123.945 122.820 -0.228 0.000 1.902 213 A HA -0.129 4.169 4.320 -0.038 0.000 0.217 213 A C 2.336 179.963 177.584 0.071 0.000 1.181 213 A CA 1.584 53.586 52.037 -0.060 0.000 0.623 213 A CB -0.798 17.974 19.000 -0.381 0.000 0.818 213 A HN 0.403 nan 8.150 nan 0.000 0.443 214 A N 0.150 122.954 122.820 -0.027 0.000 1.883 214 A HA -0.121 4.176 4.320 -0.038 0.000 0.217 214 A C 2.140 179.726 177.584 0.004 0.000 1.186 214 A CA 1.623 53.664 52.037 0.007 0.000 0.624 214 A CB -0.654 18.333 19.000 -0.021 0.000 0.822 214 A HN 0.508 nan 8.150 nan 0.000 0.444 215 I N -1.575 118.937 120.570 -0.096 0.000 2.142 215 I HA -0.272 3.875 4.170 -0.038 0.000 0.240 215 I C 2.415 178.557 176.117 0.041 0.000 1.078 215 I CA 1.592 62.837 61.300 -0.093 0.000 1.343 215 I CB -0.594 37.266 38.000 -0.233 0.000 1.046 215 I HN 0.377 nan 8.210 nan 0.000 0.405 216 F N 1.192 121.191 119.950 0.082 0.000 2.091 216 F HA -0.272 4.232 4.527 -0.038 0.000 0.299 216 F C 2.615 178.474 175.800 0.098 0.000 1.103 216 F CA 1.280 59.344 58.000 0.105 0.000 1.228 216 F CB -0.413 38.688 39.000 0.168 0.000 0.984 216 F HN 0.114 nan 8.300 nan 0.000 0.477 217 E N -0.042 120.346 120.200 0.314 0.000 2.204 217 E HA -0.165 4.163 4.350 -0.038 0.000 0.194 217 E C 2.151 178.829 176.600 0.130 0.000 0.989 217 E CA 1.270 57.788 56.400 0.197 0.000 0.824 217 E CB -0.228 29.583 29.700 0.184 0.000 0.756 217 E HN 0.377 nan 8.360 nan 0.000 0.477 218 S N 0.742 116.511 115.700 0.115 0.000 2.474 218 S HA -0.074 4.374 4.470 -0.038 0.000 0.235 218 S C 1.541 176.189 174.600 0.080 0.000 0.997 218 S CA 0.646 58.892 58.200 0.077 0.000 0.949 218 S CB 0.109 63.341 63.200 0.053 0.000 0.766 218 S HN 0.106 nan 8.310 nan 0.000 0.517 219 E N 0.579 120.846 120.200 0.111 0.000 2.481 219 E HA 0.237 4.565 4.350 -0.038 0.000 0.198 219 E C 1.275 177.926 176.600 0.084 0.000 1.027 219 E CA 0.490 56.951 56.400 0.102 0.000 0.900 219 E CB 0.299 30.082 29.700 0.137 0.000 0.993 219 E HN 0.689 nan 8.360 nan 0.000 0.482 220 G N 1.837 110.687 108.800 0.083 0.000 2.143 220 G HA2 -0.280 3.658 3.960 -0.038 0.000 0.249 220 G HA3 -0.280 3.658 3.960 -0.038 0.000 0.249 220 G C 0.092 175.019 174.900 0.045 0.000 0.981 220 G CA 0.372 45.506 45.100 0.056 0.000 0.665 220 G HN 0.249 nan 8.290 nan 0.000 0.528 221 L N 1.919 123.183 121.223 0.068 0.000 2.367 221 L HA 0.692 5.010 4.340 -0.038 0.000 0.275 221 L C 0.915 177.781 176.870 -0.006 0.000 1.129 221 L CA 0.284 55.137 54.840 0.022 0.000 0.839 221 L CB 1.357 43.424 42.059 0.014 0.000 1.133 221 L HN 0.324 nan 8.230 nan 0.000 0.453 222 S N 5.762 121.429 115.700 -0.056 0.000 2.528 222 S HA 0.327 4.774 4.470 -0.038 0.000 0.277 222 S C -1.597 172.889 174.600 -0.190 0.000 1.297 222 S CA -1.000 57.140 58.200 -0.100 0.000 1.052 222 S CB 0.840 63.989 63.200 -0.085 0.000 0.917 222 S HN 0.641 nan 8.310 nan 0.000 0.492 223 P HA -0.115 nan 4.420 nan 0.000 0.218 223 P C 1.374 178.415 177.300 -0.432 0.000 1.146 223 P CA 1.198 63.806 63.100 -0.819 0.000 0.813 223 P CB -0.062 30.855 31.700 -1.306 0.000 0.778 224 S N -1.571 113.991 115.700 -0.231 0.000 2.547 224 S HA -0.036 4.412 4.470 -0.038 0.000 0.235 224 S C 1.598 176.214 174.600 0.026 0.000 0.980 224 S CA 0.582 58.732 58.200 -0.083 0.000 0.941 224 S CB -0.613 62.553 63.200 -0.056 0.000 0.763 224 S HN 0.065 nan 8.310 nan 0.000 0.532 225 R N 0.678 121.163 120.500 -0.025 0.000 2.362 225 R HA 0.391 4.709 4.340 -0.038 0.000 0.227 225 R C -0.517 175.829 176.300 0.076 0.000 0.905 225 R CA 0.071 56.160 56.100 -0.018 0.000 1.067 225 R CB 0.320 30.550 30.300 -0.115 0.000 1.078 225 R HN 0.344 nan 8.270 nan 0.000 0.516 226 V N 0.531 120.530 119.914 0.141 0.000 2.604 226 V HA 0.276 4.374 4.120 -0.038 0.000 0.305 226 V C -0.420 175.822 176.094 0.247 0.000 1.043 226 V CA -1.197 61.214 62.300 0.186 0.000 0.888 226 V CB 2.514 34.420 31.823 0.138 0.000 0.995 226 V HN 0.125 nan 8.190 nan 0.000 0.429 227 C N 6.841 126.258 119.300 0.194 0.000 2.319 227 C HA 0.602 5.040 4.460 -0.038 0.000 0.323 227 C C -0.294 174.733 174.990 0.061 0.000 1.277 227 C CA -0.629 58.378 59.018 -0.018 0.000 1.517 227 C CB -0.253 27.321 27.740 -0.277 0.000 2.206 227 C HN 0.708 nan 8.230 nan 0.000 0.486 228 I N 6.629 127.216 120.570 0.028 0.000 2.294 228 I HA 0.290 4.437 4.170 -0.038 0.000 0.295 228 I C 1.233 177.331 176.117 -0.031 0.000 1.098 228 I CA 0.512 61.824 61.300 0.019 0.000 1.277 228 I CB -0.000 37.970 38.000 -0.050 0.000 1.434 228 I HN 0.903 nan 8.210 nan 0.000 0.498 229 G N 4.606 113.376 108.800 -0.050 0.000 2.562 229 G HA2 0.288 4.225 3.960 -0.038 0.000 0.275 229 G HA3 0.288 4.225 3.960 -0.038 0.000 0.275 229 G C 0.275 175.061 174.900 -0.190 0.000 1.196 229 G CA -0.133 44.853 45.100 -0.190 0.000 0.908 229 G HN 0.777 nan 8.290 nan 0.000 0.524 230 H N -0.855 118.109 119.070 -0.177 0.000 2.899 230 H HA -0.160 4.372 4.556 -0.040 0.000 0.282 230 H C 1.954 177.224 175.328 -0.097 0.000 1.198 230 H CA 0.469 56.390 56.048 -0.212 0.000 1.140 230 H CB -1.777 27.814 29.762 -0.285 0.000 1.317 230 H HN 0.365 nan 8.280 nan 0.000 0.375 231 S N 0.146 115.872 115.700 0.043 0.000 2.447 231 S HA -0.097 4.350 4.470 -0.038 0.000 0.233 231 S C 1.682 176.319 174.600 0.063 0.000 1.006 231 S CA 1.008 59.251 58.200 0.070 0.000 0.957 231 S CB 0.075 63.279 63.200 0.006 0.000 0.773 231 S HN 0.678 nan 8.310 nan 0.000 0.507 232 D N 0.891 121.307 120.400 0.027 0.000 2.363 232 D HA -0.057 4.560 4.640 -0.038 0.000 0.226 232 D C 0.407 176.720 176.300 0.023 0.000 1.020 232 D CA 0.362 54.379 54.000 0.029 0.000 0.892 232 D CB -0.308 40.505 40.800 0.023 0.000 0.900 232 D HN 0.139 nan 8.370 nan 0.000 0.531 233 D N 0.017 120.424 120.400 0.012 0.000 2.363 233 D HA -0.003 4.614 4.640 -0.038 0.000 0.226 233 D C 0.141 176.453 176.300 0.020 0.000 1.020 233 D CA 0.673 54.671 54.000 -0.003 0.000 0.892 233 D CB 0.325 41.104 40.800 -0.035 0.000 0.900 233 D HN 0.172 nan 8.370 nan 0.000 0.531 234 T N -0.906 113.677 114.554 0.047 0.000 2.900 234 T HA 0.171 4.498 4.350 -0.038 0.000 0.295 234 T C -0.243 174.496 174.700 0.065 0.000 1.044 234 T CA -0.764 61.365 62.100 0.048 0.000 0.995 234 T CB 1.548 70.448 68.868 0.053 0.000 1.072 234 T HN -0.310 nan 8.240 nan 0.000 0.473 235 D N 1.654 122.084 120.400 0.049 0.000 2.339 235 D HA 0.077 4.695 4.640 -0.038 0.000 0.217 235 D C 0.072 176.410 176.300 0.063 0.000 1.050 235 D CA 0.114 54.144 54.000 0.050 0.000 0.856 235 D CB 0.311 41.131 40.800 0.033 0.000 0.922 235 D HN 0.537 nan 8.370 nan 0.000 0.518 236 D N 1.391 121.839 120.400 0.080 0.000 2.367 236 D HA -0.050 4.567 4.640 -0.038 0.000 0.255 236 D C 1.185 177.567 176.300 0.137 0.000 1.300 236 D CA -0.220 53.839 54.000 0.098 0.000 0.959 236 D CB 0.653 41.507 40.800 0.090 0.000 1.064 236 D HN -0.074 nan 8.370 nan 0.000 0.509 237 L N 3.774 125.052 121.223 0.092 0.000 2.201 237 L HA -0.130 4.187 4.340 -0.038 0.000 0.212 237 L C 2.346 179.262 176.870 0.078 0.000 1.105 237 L CA 1.589 56.476 54.840 0.079 0.000 0.775 237 L CB -0.597 41.501 42.059 0.065 0.000 0.913 237 L HN 0.502 nan 8.230 nan 0.000 0.440 238 S N -1.560 114.194 115.700 0.090 0.000 2.382 238 S HA -0.310 4.138 4.470 -0.038 0.000 0.228 238 S C 2.164 176.826 174.600 0.103 0.000 1.027 238 S CA 1.374 59.625 58.200 0.085 0.000 0.991 238 S CB -1.205 62.042 63.200 0.078 0.000 0.823 238 S HN 0.618 nan 8.310 nan 0.000 0.469 239 Y N 2.248 122.546 120.300 -0.004 0.000 2.163 239 Y HA 0.012 4.562 4.550 0.001 0.000 0.288 239 Y C 2.051 177.931 175.900 -0.033 0.000 1.136 239 Y CA 1.473 59.562 58.100 -0.018 0.000 1.147 239 Y CB -0.311 38.137 38.460 -0.019 0.000 0.987 239 Y HN 0.192 nan 8.280 nan 0.000 0.509 240 L N 0.112 121.208 121.223 -0.212 0.000 1.994 240 L HA -0.205 4.113 4.340 -0.038 0.000 0.208 240 L C 2.711 179.418 176.870 -0.271 0.000 1.071 240 L CA 2.025 56.663 54.840 -0.338 0.000 0.745 240 L CB -1.251 40.728 42.059 -0.133 0.000 0.892 240 L HN 0.394 nan 8.230 nan 0.000 0.431 241 T N -2.297 112.176 114.554 -0.136 0.000 2.881 241 T HA -0.110 4.217 4.350 -0.038 0.000 0.270 241 T C 1.896 176.485 174.700 -0.185 0.000 1.068 241 T CA 0.926 62.942 62.100 -0.139 0.000 1.131 241 T CB -0.355 68.576 68.868 0.104 0.000 0.871 241 T HN 0.326 nan 8.240 nan 0.000 0.479 242 A N 1.504 124.256 122.820 -0.113 0.000 1.930 242 A HA 0.221 4.519 4.320 -0.038 0.000 0.217 242 A C 2.411 179.927 177.584 -0.113 0.000 1.175 242 A CA 1.040 53.036 52.037 -0.069 0.000 0.627 242 A CB -0.763 18.228 19.000 -0.016 0.000 0.815 242 A HN 0.532 nan 8.150 nan 0.000 0.443 243 L N -0.951 120.146 121.223 -0.210 0.000 2.072 243 L HA -0.125 4.192 4.340 -0.038 0.000 0.205 243 L C 3.089 179.890 176.870 -0.114 0.000 1.079 243 L CA 0.945 55.683 54.840 -0.170 0.000 0.752 243 L CB -0.535 41.315 42.059 -0.349 0.000 0.906 243 L HN 0.424 nan 8.230 nan 0.000 0.436 244 A N 0.167 122.780 122.820 -0.344 0.000 1.933 244 A HA -0.165 4.133 4.320 -0.038 0.000 0.218 244 A C 2.495 179.767 177.584 -0.520 0.000 1.175 244 A CA 1.645 53.349 52.037 -0.555 0.000 0.628 244 A CB -0.634 17.696 19.000 -1.116 0.000 0.814 244 A HN 0.398 nan 8.150 nan 0.000 0.444 245 A N -0.313 122.259 122.820 -0.414 0.000 2.019 245 A HA -0.129 4.169 4.320 -0.038 0.000 0.219 245 A C 2.139 179.732 177.584 0.016 0.000 1.164 245 A CA 1.427 53.438 52.037 -0.043 0.000 0.644 245 A CB -0.372 18.670 19.000 0.070 0.000 0.805 245 A HN 0.553 nan 8.150 nan 0.000 0.449 246 R N -1.733 118.776 120.500 0.015 0.000 2.299 246 R HA 0.205 4.523 4.340 -0.038 0.000 0.197 246 R C 1.277 177.550 176.300 -0.044 0.000 0.971 246 R CA 0.599 56.734 56.100 0.059 0.000 1.030 246 R CB 0.029 30.450 30.300 0.201 0.000 0.932 246 R HN 0.667 nan 8.270 nan 0.000 0.477 247 G N -0.729 108.028 108.800 -0.072 0.000 2.184 247 G HA2 -0.261 3.676 3.960 -0.038 0.000 0.206 247 G HA3 -0.261 3.676 3.960 -0.038 0.000 0.206 247 G C -0.245 174.516 174.900 -0.233 0.000 0.995 247 G CA -0.608 44.401 45.100 -0.152 0.000 0.651 247 G HN 0.206 nan 8.290 nan 0.000 0.511 248 Y N 0.538 120.793 120.300 -0.075 0.000 2.326 248 Y HA 0.567 5.098 4.550 -0.032 0.000 0.333 248 Y C 1.024 176.853 175.900 -0.119 0.000 1.240 248 Y CA -0.789 57.267 58.100 -0.073 0.000 1.365 248 Y CB 0.610 39.029 38.460 -0.070 0.000 1.289 248 Y HN -0.010 nan 8.280 nan 0.000 0.548 249 L N 4.190 125.426 121.223 0.021 0.000 2.350 249 L HA 0.237 4.555 4.340 -0.038 0.000 0.275 249 L C -0.268 176.538 176.870 -0.106 0.000 1.099 249 L CA -0.643 54.127 54.840 -0.117 0.000 0.808 249 L CB 0.557 42.424 42.059 -0.320 0.000 1.149 249 L HN 0.443 nan 8.230 nan 0.000 0.442 250 I N 2.197 122.691 120.570 -0.126 0.000 2.330 250 I HA 0.315 4.462 4.170 -0.038 0.000 0.289 250 I C 0.828 176.877 176.117 -0.114 0.000 1.001 250 I CA -0.420 60.810 61.300 -0.118 0.000 1.193 250 I CB 1.093 39.022 38.000 -0.119 0.000 1.345 250 I HN 0.594 nan 8.210 nan 0.000 0.461 251 G N 7.392 116.128 108.800 -0.107 0.000 2.393 251 G HA2 0.517 4.454 3.960 -0.038 0.000 0.311 251 G HA3 0.517 4.454 3.960 -0.038 0.000 0.311 251 G C -0.124 174.736 174.900 -0.066 0.000 1.067 251 G CA -0.419 44.622 45.100 -0.099 0.000 1.000 251 G HN 0.559 nan 8.290 nan 0.000 0.422 252 L N 3.321 124.521 121.223 -0.039 0.000 2.475 252 L HA 0.241 4.558 4.340 -0.038 0.000 0.253 252 L C 0.148 177.013 176.870 -0.007 0.000 1.137 252 L CA -0.596 54.239 54.840 -0.009 0.000 1.058 252 L CB 0.672 42.743 42.059 0.020 0.000 1.382 252 L HN 0.660 nan 8.230 nan 0.000 0.416 253 D N -0.703 119.665 120.400 -0.054 0.000 2.395 253 D HA 0.016 4.633 4.640 -0.038 0.000 0.213 253 D C 1.021 177.239 176.300 -0.137 0.000 1.110 253 D CA -0.164 53.791 54.000 -0.076 0.000 0.835 253 D CB 0.366 41.058 40.800 -0.180 0.000 0.965 253 D HN 0.206 nan 8.370 nan 0.000 0.505 254 R N 0.569 120.967 120.500 -0.171 0.000 2.690 254 R HA 0.246 4.563 4.340 -0.038 0.000 0.419 254 R C 0.826 177.101 176.300 -0.041 0.000 1.090 254 R CA -0.314 55.562 56.100 -0.373 0.000 1.064 254 R CB 0.421 30.252 30.300 -0.781 0.000 1.391 254 R HN 0.047 nan 8.270 nan 0.000 0.586 255 I N 1.994 122.627 120.570 0.104 0.000 2.185 255 I HA -0.195 3.953 4.170 -0.038 0.000 0.246 255 I C -0.648 175.626 176.117 0.261 0.000 1.088 255 I CA 1.663 63.110 61.300 0.245 0.000 1.347 255 I CB -1.686 36.528 38.000 0.357 0.000 1.041 255 I HN 0.090 nan 8.210 nan 0.000 0.415 256 P HA -0.069 nan 4.420 nan 0.000 0.245 256 P C 0.338 177.680 177.300 0.070 0.000 1.212 256 P CA 0.167 63.027 63.100 -0.399 0.000 0.774 256 P CB -0.211 30.795 31.700 -1.157 0.000 0.999 257 F N 1.408 121.358 119.950 0.001 0.000 2.494 257 F HA 0.328 4.831 4.527 -0.040 0.000 0.369 257 F C 1.153 176.982 175.800 0.048 0.000 1.098 257 F CA 0.250 58.279 58.000 0.049 0.000 1.154 257 F CB -0.010 39.008 39.000 0.030 0.000 1.103 257 F HN -0.146 nan 8.300 nan 0.000 0.549 258 S N 2.109 117.881 115.700 0.120 0.000 2.584 258 S HA 0.633 5.081 4.470 -0.038 0.000 0.280 258 S C -0.085 174.546 174.600 0.053 0.000 1.162 258 S CA -0.219 58.042 58.200 0.103 0.000 0.951 258 S CB 0.974 64.253 63.200 0.132 0.000 1.108 258 S HN 0.676 nan 8.310 nan 0.000 0.464 259 A N 5.028 127.878 122.820 0.050 0.000 2.415 259 A HA 0.443 4.741 4.320 -0.038 0.000 0.248 259 A C 0.493 178.099 177.584 0.037 0.000 1.299 259 A CA -0.254 51.803 52.037 0.034 0.000 0.899 259 A CB -0.433 18.587 19.000 0.034 0.000 0.997 259 A HN 0.805 nan 8.150 nan 0.000 0.506 260 I N 0.549 121.147 120.570 0.047 0.000 2.662 260 I HA 0.188 4.336 4.170 -0.038 0.000 0.285 260 I C 1.512 177.653 176.117 0.040 0.000 1.161 260 I CA 1.517 62.843 61.300 0.044 0.000 1.415 260 I CB 0.331 38.361 38.000 0.051 0.000 1.385 260 I HN 0.496 nan 8.210 nan 0.000 0.552 261 G N 5.399 114.218 108.800 0.032 0.000 2.176 261 G HA2 -0.232 3.706 3.960 -0.038 0.000 0.232 261 G HA3 -0.232 3.706 3.960 -0.038 0.000 0.232 261 G C 0.385 175.299 174.900 0.023 0.000 0.986 261 G CA -0.228 44.889 45.100 0.029 0.000 0.643 261 G HN 0.554 nan 8.290 nan 0.000 0.522 262 L N -0.082 121.155 121.223 0.023 0.000 3.168 262 L HA 0.369 4.687 4.340 -0.038 0.000 0.277 262 L C 1.779 178.660 176.870 0.017 0.000 1.245 262 L CA -0.146 54.705 54.840 0.018 0.000 1.035 262 L CB 0.576 42.645 42.059 0.018 0.000 1.399 262 L HN 0.036 nan 8.230 nan 0.000 0.580 263 E N 1.454 121.665 120.200 0.018 0.000 2.187 263 E HA -0.258 4.069 4.350 -0.038 0.000 0.199 263 E C 1.370 177.977 176.600 0.012 0.000 1.004 263 E CA 1.974 58.384 56.400 0.016 0.000 0.813 263 E CB -0.055 29.654 29.700 0.015 0.000 0.736 263 E HN 0.664 nan 8.360 nan 0.000 0.468 264 D N -0.780 119.626 120.400 0.009 0.000 2.348 264 D HA -0.111 4.506 4.640 -0.038 0.000 0.216 264 D C 0.377 176.678 176.300 0.002 0.000 0.970 264 D CA 0.310 54.312 54.000 0.005 0.000 0.889 264 D CB -0.118 40.684 40.800 0.003 0.000 0.912 264 D HN -0.074 nan 8.370 nan 0.000 0.524 265 N N 0.366 119.069 118.700 0.005 0.000 2.699 265 N HA 0.305 5.023 4.740 -0.038 0.000 0.232 265 N C 0.863 176.379 175.510 0.010 0.000 1.027 265 N CA -0.037 53.014 53.050 0.003 0.000 0.920 265 N CB 1.076 39.565 38.487 0.004 0.000 1.148 265 N HN 0.091 nan 8.380 nan 0.000 0.509 266 A N 2.848 125.670 122.820 0.003 0.000 1.869 266 A HA -0.255 4.042 4.320 -0.038 0.000 0.218 266 A C 2.191 179.792 177.584 0.029 0.000 1.203 266 A CA 2.592 54.635 52.037 0.010 0.000 0.638 266 A CB -0.941 18.057 19.000 -0.004 0.000 0.831 266 A HN 0.739 nan 8.150 nan 0.000 0.450 267 S N 0.180 115.887 115.700 0.012 0.000 2.356 267 S HA -0.009 4.438 4.470 -0.038 0.000 0.223 267 S C 2.135 176.840 174.600 0.175 0.000 1.032 267 S CA 1.590 59.821 58.200 0.051 0.000 1.005 267 S CB -0.888 62.245 63.200 -0.112 0.000 0.867 267 S HN 1.061 nan 8.310 nan 0.000 0.449 268 A N 1.729 124.613 122.820 0.106 0.000 1.933 268 A HA 0.021 4.318 4.320 -0.038 0.000 0.218 268 A C 2.444 180.070 177.584 0.070 0.000 1.175 268 A CA 1.782 53.874 52.037 0.093 0.000 0.628 268 A CB -1.140 17.882 19.000 0.037 0.000 0.814 268 A HN 0.554 nan 8.150 nan 0.000 0.444 269 S N -0.042 115.694 115.700 0.061 0.000 2.383 269 S HA -0.012 4.435 4.470 -0.038 0.000 0.227 269 S C 2.287 176.927 174.600 0.067 0.000 1.026 269 S CA 1.085 59.316 58.200 0.053 0.000 0.981 269 S CB -0.423 62.801 63.200 0.040 0.000 0.818 269 S HN 0.789 nan 8.310 nan 0.000 0.472 270 A N 1.206 124.078 122.820 0.088 0.000 1.902 270 A HA -0.026 4.271 4.320 -0.038 0.000 0.217 270 A C 2.118 179.760 177.584 0.098 0.000 1.181 270 A CA 1.335 53.429 52.037 0.095 0.000 0.623 270 A CB -0.559 18.515 19.000 0.124 0.000 0.818 270 A HN 0.423 nan 8.150 nan 0.000 0.443 271 L N -0.602 120.683 121.223 0.104 0.000 2.102 271 L HA 0.105 4.422 4.340 -0.038 0.000 0.202 271 L C 2.115 179.058 176.870 0.121 0.000 1.076 271 L CA 1.537 56.407 54.840 0.051 0.000 0.761 271 L CB -0.426 41.558 42.059 -0.125 0.000 0.921 271 L HN 0.356 nan 8.230 nan 0.000 0.444 272 L N -0.531 120.741 121.223 0.082 0.000 2.209 272 L HA 0.331 4.649 4.340 -0.038 0.000 0.207 272 L C 1.218 178.178 176.870 0.149 0.000 1.094 272 L CA 0.359 55.270 54.840 0.119 0.000 0.790 272 L CB -1.022 41.027 42.059 -0.017 0.000 0.932 272 L HN 0.473 nan 8.230 nan 0.000 0.447 273 G N 1.054 109.911 108.800 0.095 0.000 2.756 273 G HA2 -0.237 3.701 3.960 -0.038 0.000 0.678 273 G HA3 -0.237 3.701 3.960 -0.038 0.000 0.678 273 G C -0.013 174.927 174.900 0.066 0.000 1.349 273 G CA -0.140 45.006 45.100 0.077 0.000 0.847 273 G HN 0.368 nan 8.290 nan 0.000 0.548 274 I N -2.432 118.169 120.570 0.051 0.000 3.927 274 I HA 0.513 4.661 4.170 -0.038 0.000 0.332 274 I C 0.676 176.817 176.117 0.040 0.000 1.485 274 I CA -0.608 60.718 61.300 0.043 0.000 1.131 274 I CB 0.094 38.112 38.000 0.031 0.000 1.092 274 I HN 0.313 nan 8.210 nan 0.000 0.410 275 R N 1.927 122.457 120.500 0.049 0.000 2.368 275 R HA 0.416 4.734 4.340 -0.038 0.000 0.302 275 R C 0.585 176.915 176.300 0.050 0.000 1.002 275 R CA -0.327 55.796 56.100 0.038 0.000 0.929 275 R CB 1.655 31.978 30.300 0.038 0.000 1.073 275 R HN 0.472 nan 8.270 nan 0.000 0.464 276 S N 2.847 118.553 115.700 0.011 0.000 2.589 276 S HA -0.009 4.438 4.470 -0.038 0.000 0.265 276 S C 1.277 175.887 174.600 0.017 0.000 1.342 276 S CA -0.738 57.458 58.200 -0.008 0.000 1.005 276 S CB 0.429 63.551 63.200 -0.131 0.000 0.909 276 S HN 0.920 nan 8.310 nan 0.000 0.555 277 W N 0.981 122.283 121.300 0.004 0.000 2.519 277 W HA -0.031 4.605 4.660 -0.039 0.000 0.266 277 W C 1.038 177.503 176.519 -0.090 0.000 1.253 277 W CA 0.702 58.057 57.345 0.017 0.000 1.274 277 W CB -0.994 28.535 29.460 0.115 0.000 1.114 277 W HN 0.651 nan 8.180 nan 0.000 0.596 278 Q N 1.380 120.583 119.800 -0.994 0.000 2.123 278 Q HA -0.094 4.223 4.340 -0.038 0.000 0.199 278 Q C 2.375 178.115 176.000 -0.434 0.000 0.966 278 Q CA 3.094 58.186 55.803 -1.186 0.000 0.845 278 Q CB -0.857 27.224 28.738 -1.095 0.000 0.907 278 Q HN 0.100 nan 8.270 nan 0.000 0.439 279 T N 0.477 114.889 114.554 -0.236 0.000 2.708 279 T HA -0.152 4.175 4.350 -0.038 0.000 0.266 279 T C 1.688 176.378 174.700 -0.017 0.000 1.037 279 T CA 1.435 63.488 62.100 -0.078 0.000 1.146 279 T CB -0.151 68.691 68.868 -0.042 0.000 0.865 279 T HN 0.228 nan 8.240 nan 0.000 0.435 280 R N 1.008 121.515 120.500 0.012 0.000 2.073 280 R HA 0.018 4.335 4.340 -0.038 0.000 0.234 280 R C 2.846 179.195 176.300 0.081 0.000 1.134 280 R CA 1.327 57.466 56.100 0.065 0.000 0.952 280 R CB -0.558 29.811 30.300 0.115 0.000 0.850 280 R HN 0.359 nan 8.270 nan 0.000 0.433 281 A N 1.266 124.132 122.820 0.076 0.000 1.940 281 A HA -0.145 4.153 4.320 -0.038 0.000 0.219 281 A C 2.165 179.847 177.584 0.164 0.000 1.176 281 A CA 1.232 53.340 52.037 0.118 0.000 0.631 281 A CB -0.585 18.421 19.000 0.011 0.000 0.814 281 A HN 0.210 nan 8.150 nan 0.000 0.446 282 L N -0.626 120.683 121.223 0.143 0.000 2.191 282 L HA -0.160 4.158 4.340 -0.038 0.000 0.212 282 L C 2.362 179.298 176.870 0.110 0.000 1.103 282 L CA 0.678 55.620 54.840 0.170 0.000 0.769 282 L CB -0.445 41.694 42.059 0.134 0.000 0.908 282 L HN 0.404 nan 8.230 nan 0.000 0.438 283 L N -0.485 120.790 121.223 0.088 0.000 2.131 283 L HA -0.241 4.076 4.340 -0.038 0.000 0.210 283 L C 2.408 179.322 176.870 0.075 0.000 1.092 283 L CA 1.215 56.098 54.840 0.072 0.000 0.759 283 L CB -0.377 41.719 42.059 0.061 0.000 0.903 283 L HN 0.270 nan 8.230 nan 0.000 0.435 284 I N -0.024 120.599 120.570 0.089 0.000 2.179 284 I HA -0.320 3.827 4.170 -0.038 0.000 0.242 284 I C 2.706 178.869 176.117 0.078 0.000 1.088 284 I CA 1.430 62.779 61.300 0.082 0.000 1.357 284 I CB -0.369 37.692 38.000 0.101 0.000 1.051 284 I HN 0.259 nan 8.210 nan 0.000 0.409 285 K N 1.610 122.065 120.400 0.091 0.000 2.097 285 K HA -0.173 4.125 4.320 -0.038 0.000 0.206 285 K C 2.213 178.844 176.600 0.051 0.000 1.049 285 K CA 1.408 57.734 56.287 0.065 0.000 0.933 285 K CB -0.087 32.452 32.500 0.065 0.000 0.717 285 K HN 0.271 nan 8.250 nan 0.000 0.442 286 A N 1.762 124.619 122.820 0.061 0.000 1.865 286 A HA -0.146 4.151 4.320 -0.038 0.000 0.217 286 A C 2.160 179.785 177.584 0.069 0.000 1.191 286 A CA 1.484 53.555 52.037 0.056 0.000 0.623 286 A CB -0.760 18.276 19.000 0.060 0.000 0.826 286 A HN 0.343 nan 8.150 nan 0.000 0.444 287 L N -0.577 120.698 121.223 0.088 0.000 2.079 287 L HA -0.199 4.118 4.340 -0.038 0.000 0.210 287 L C 2.504 179.443 176.870 0.116 0.000 1.081 287 L CA 1.183 56.107 54.840 0.140 0.000 0.752 287 L CB -0.575 41.556 42.059 0.120 0.000 0.896 287 L HN 0.415 nan 8.230 nan 0.000 0.433 288 I N -0.156 120.452 120.570 0.064 0.000 2.179 288 I HA -0.295 3.852 4.170 -0.038 0.000 0.242 288 I C 2.105 178.217 176.117 -0.009 0.000 1.088 288 I CA 1.262 62.578 61.300 0.027 0.000 1.357 288 I CB -0.409 37.602 38.000 0.018 0.000 1.051 288 I HN 0.262 nan 8.210 nan 0.000 0.409 289 D N 0.529 120.928 120.400 -0.001 0.000 2.149 289 D HA -0.180 4.437 4.640 -0.038 0.000 0.198 289 D C 2.121 178.390 176.300 -0.052 0.000 0.990 289 D CA 1.019 55.007 54.000 -0.021 0.000 0.839 289 D CB -0.319 40.478 40.800 -0.005 0.000 0.948 289 D HN 0.347 nan 8.370 nan 0.000 0.460 290 Q N -0.405 119.370 119.800 -0.042 0.000 2.488 290 Q HA 0.077 4.395 4.340 -0.038 0.000 0.211 290 Q C 1.142 176.915 176.000 -0.378 0.000 0.967 290 Q CA 0.839 56.574 55.803 -0.114 0.000 0.926 290 Q CB 0.322 29.094 28.738 0.056 0.000 0.992 290 Q HN 0.391 nan 8.270 nan 0.000 0.506 291 G N 0.603 109.232 108.800 -0.285 0.000 2.142 291 G HA2 -0.262 3.675 3.960 -0.038 0.000 0.225 291 G HA3 -0.262 3.675 3.960 -0.038 0.000 0.225 291 G C -0.236 174.415 174.900 -0.414 0.000 1.015 291 G CA -0.086 44.808 45.100 -0.343 0.000 0.716 291 G HN 0.345 nan 8.290 nan 0.000 0.508 292 Y N -0.044 120.249 120.300 -0.013 0.000 2.736 292 Y HA 0.371 4.899 4.550 -0.037 0.000 0.293 292 Y C 2.254 178.141 175.900 -0.022 0.000 1.062 292 Y CA -0.022 58.068 58.100 -0.017 0.000 1.247 292 Y CB -0.368 38.082 38.460 -0.017 0.000 1.200 292 Y HN 0.477 nan 8.280 nan 0.000 0.552 293 M N -1.276 118.370 119.600 0.077 0.000 2.213 293 M HA -0.140 4.317 4.480 -0.038 0.000 0.263 293 M C 1.208 177.526 176.300 0.030 0.000 1.062 293 M CA 1.874 57.198 55.300 0.040 0.000 1.105 293 M CB -0.307 32.297 32.600 0.007 0.000 1.385 293 M HN 0.021 nan 8.290 nan 0.000 0.417 294 K N 0.490 120.913 120.400 0.038 0.000 2.555 294 K HA -0.029 4.268 4.320 -0.038 0.000 0.193 294 K C 0.932 177.541 176.600 0.015 0.000 1.032 294 K CA 0.728 57.029 56.287 0.022 0.000 1.004 294 K CB -0.006 32.509 32.500 0.024 0.000 0.804 294 K HN 0.582 nan 8.250 nan 0.000 0.496 295 Q N 0.285 120.103 119.800 0.029 0.000 2.155 295 Q HA 0.268 4.585 4.340 -0.038 0.000 0.220 295 Q C -0.639 175.330 176.000 -0.052 0.000 0.819 295 Q CA -0.175 55.618 55.803 -0.016 0.000 1.032 295 Q CB 0.777 29.510 28.738 -0.008 0.000 1.151 295 Q HN 0.165 nan 8.270 nan 0.000 0.487 296 I N 1.143 121.691 120.570 -0.037 0.000 2.412 296 I HA 0.366 4.514 4.170 -0.038 0.000 0.296 296 I C -0.686 175.386 176.117 -0.076 0.000 0.987 296 I CA -0.726 60.546 61.300 -0.048 0.000 1.180 296 I CB 1.421 39.416 38.000 -0.008 0.000 1.340 296 I HN -0.050 nan 8.210 nan 0.000 0.455 297 L N 6.585 127.751 121.223 -0.095 0.000 2.385 297 L HA 0.624 4.941 4.340 -0.038 0.000 0.273 297 L C -0.877 175.971 176.870 -0.037 0.000 0.990 297 L CA -0.826 53.957 54.840 -0.095 0.000 0.821 297 L CB 2.247 44.189 42.059 -0.196 0.000 1.279 297 L HN 0.266 nan 8.230 nan 0.000 0.412 298 V N 1.732 121.651 119.914 0.009 0.000 2.628 298 V HA 0.753 4.850 4.120 -0.038 0.000 0.306 298 V C -0.192 175.958 176.094 0.094 0.000 1.045 298 V CA -0.268 62.063 62.300 0.051 0.000 0.905 298 V CB 2.009 33.872 31.823 0.067 0.000 0.997 298 V HN 0.851 nan 8.190 nan 0.000 0.436 299 S N 1.449 117.207 115.700 0.098 0.000 2.703 299 S HA 0.434 4.882 4.470 -0.038 0.000 0.273 299 S C 0.045 174.724 174.600 0.131 0.000 1.178 299 S CA -0.578 57.698 58.200 0.127 0.000 0.838 299 S CB 1.837 65.117 63.200 0.133 0.000 1.178 299 S HN 0.780 nan 8.310 nan 0.000 0.494 300 N N 0.816 119.614 118.700 0.163 0.000 2.348 300 N HA 0.089 4.806 4.740 -0.038 0.000 0.183 300 N C -0.594 175.097 175.510 0.301 0.000 1.094 300 N CA 0.384 53.566 53.050 0.220 0.000 0.885 300 N CB 0.054 38.664 38.487 0.205 0.000 1.065 300 N HN 0.742 nan 8.380 nan 0.000 0.472 301 D N -0.065 120.489 120.400 0.256 0.000 2.772 301 D HA -0.179 4.438 4.640 -0.038 0.000 0.233 301 D C -0.471 176.105 176.300 0.460 0.000 1.143 301 D CA 0.348 54.532 54.000 0.307 0.000 0.700 301 D CB -1.220 39.550 40.800 -0.050 0.000 1.076 301 D HN 0.371 nan 8.370 nan 0.000 0.430 302 W N -0.613 120.753 121.300 0.110 0.000 2.166 302 W HA 0.510 5.145 4.660 -0.042 0.000 0.364 302 W C 0.082 176.493 176.519 -0.180 0.000 1.344 302 W CA -0.498 56.824 57.345 -0.037 0.000 1.471 302 W CB 0.613 29.986 29.460 -0.145 0.000 1.220 302 W HN 0.045 nan 8.180 nan 0.000 0.666 303 L N -0.482 120.321 121.223 -0.699 0.000 2.838 303 L HA 0.377 4.694 4.340 -0.038 0.000 0.266 303 L C -0.661 175.743 176.870 -0.776 0.000 1.040 303 L CA -0.779 53.677 54.840 -0.641 0.000 0.906 303 L CB 0.347 42.115 42.059 -0.485 0.000 1.501 303 L HN 0.299 nan 8.230 nan 0.000 0.407 304 F N -0.445 119.482 119.950 -0.038 0.000 2.720 304 F HA 0.705 5.211 4.527 -0.035 0.000 0.301 304 F C 1.176 177.000 175.800 0.040 0.000 1.103 304 F CA -0.062 57.950 58.000 0.020 0.000 1.291 304 F CB 0.935 39.959 39.000 0.039 0.000 1.086 304 F HN 0.683 nan 8.300 nan 0.000 0.592 305 G N -0.481 108.404 108.800 0.141 0.000 2.620 305 G HA2 0.521 4.458 3.960 -0.038 0.000 0.301 305 G HA3 0.521 4.458 3.960 -0.038 0.000 0.301 305 G C -2.064 173.046 174.900 0.350 0.000 1.347 305 G CA -0.384 44.892 45.100 0.294 0.000 0.971 305 G HN -0.151 nan 8.290 nan 0.000 0.488 306 F N 2.389 122.548 119.950 0.348 0.000 3.361 306 F HA 0.360 4.862 4.527 -0.041 0.000 0.390 306 F C 0.783 176.694 175.800 0.185 0.000 1.251 306 F CA -1.580 56.509 58.000 0.149 0.000 1.260 306 F CB 1.454 40.449 39.000 -0.009 0.000 1.847 306 F HN 0.486 nan 8.300 nan 0.000 0.673 307 S N 0.580 116.482 115.700 0.337 0.000 2.502 307 S HA 0.003 4.450 4.470 -0.038 0.000 0.215 307 S C 1.258 175.640 174.600 -0.364 0.000 1.009 307 S CA 0.647 58.663 58.200 -0.306 0.000 0.908 307 S CB -0.204 62.379 63.200 -1.028 0.000 0.801 307 S HN 0.478 nan 8.310 nan 0.000 0.505 308 S N 0.263 115.952 115.700 -0.019 0.000 2.840 308 S HA 0.351 4.799 4.470 -0.038 0.000 0.235 308 S C -0.287 174.401 174.600 0.147 0.000 0.968 308 S CA -0.532 57.709 58.200 0.069 0.000 1.026 308 S CB -0.814 62.557 63.200 0.284 0.000 0.788 308 S HN 0.597 nan 8.310 nan 0.000 0.487 309 Y N 0.211 120.307 120.300 -0.341 0.000 2.974 309 Y HA 0.510 5.037 4.550 -0.038 0.000 0.310 309 Y C -0.395 175.318 175.900 -0.311 0.000 1.551 309 Y CA -1.722 56.139 58.100 -0.399 0.000 1.084 309 Y CB 0.852 38.790 38.460 -0.871 0.000 1.446 309 Y HN 0.135 nan 8.280 nan 0.000 0.472 310 V N 0.513 119.987 119.914 -0.733 0.000 2.999 310 V HA 0.303 4.400 4.120 -0.038 0.000 0.307 310 V C 0.085 176.038 176.094 -0.236 0.000 1.084 310 V CA -0.406 61.620 62.300 -0.457 0.000 1.155 310 V CB -0.055 31.460 31.823 -0.513 0.000 0.975 310 V HN 0.733 nan 8.190 nan 0.000 0.490 311 T N 4.112 118.585 114.554 -0.135 0.000 2.940 311 T HA 0.182 4.510 4.350 -0.038 0.000 0.309 311 T C 0.928 175.548 174.700 -0.134 0.000 1.056 311 T CA 1.044 63.089 62.100 -0.092 0.000 1.137 311 T CB -0.343 68.471 68.868 -0.091 0.000 0.976 311 T HN 1.095 nan 8.240 nan 0.000 0.547 312 N N -0.629 117.979 118.700 -0.154 0.000 2.828 312 N HA -0.195 4.523 4.740 -0.038 0.000 0.248 312 N C 0.782 176.245 175.510 -0.079 0.000 1.044 312 N CA 0.394 53.373 53.050 -0.119 0.000 0.851 312 N CB -1.083 37.340 38.487 -0.107 0.000 1.136 312 N HN 0.550 nan 8.380 nan 0.000 0.572 313 I N 0.580 121.097 120.570 -0.089 0.000 2.361 313 I HA -0.120 4.027 4.170 -0.038 0.000 0.251 313 I C 2.189 178.289 176.117 -0.028 0.000 1.133 313 I CA 1.489 62.754 61.300 -0.059 0.000 1.413 313 I CB -0.129 37.820 38.000 -0.085 0.000 1.073 313 I HN 0.328 nan 8.210 nan 0.000 0.424 314 M N 0.531 120.132 119.600 0.002 0.000 2.108 314 M HA -0.235 4.223 4.480 -0.038 0.000 0.261 314 M C 1.655 177.963 176.300 0.013 0.000 1.066 314 M CA 1.949 57.265 55.300 0.027 0.000 1.107 314 M CB -0.636 32.018 32.600 0.090 0.000 1.356 314 M HN 0.230 nan 8.290 nan 0.000 0.406 315 D N -0.703 119.700 120.400 0.006 0.000 2.117 315 D HA -0.131 4.487 4.640 -0.038 0.000 0.197 315 D C 2.135 178.447 176.300 0.019 0.000 0.987 315 D CA 1.609 55.618 54.000 0.015 0.000 0.829 315 D CB -0.535 40.260 40.800 -0.010 0.000 0.961 315 D HN 0.290 nan 8.370 nan 0.000 0.460 316 V N 0.974 120.888 119.914 -0.001 0.000 2.295 316 V HA -0.263 3.835 4.120 -0.038 0.000 0.246 316 V C 2.528 178.629 176.094 0.013 0.000 1.049 316 V CA 1.472 63.772 62.300 0.001 0.000 1.024 316 V CB -0.459 31.356 31.823 -0.013 0.000 0.648 316 V HN 0.207 nan 8.190 nan 0.000 0.447 317 M N -0.307 119.284 119.600 -0.016 0.000 2.117 317 M HA -0.192 4.266 4.480 -0.038 0.000 0.262 317 M C 1.981 178.429 176.300 0.247 0.000 1.065 317 M CA 1.841 57.136 55.300 -0.009 0.000 1.114 317 M CB -0.689 31.713 32.600 -0.331 0.000 1.361 317 M HN 0.298 nan 8.290 nan 0.000 0.408 318 D N 0.206 120.735 120.400 0.216 0.000 2.218 318 D HA -0.143 4.474 4.640 -0.038 0.000 0.204 318 D C 2.004 178.403 176.300 0.164 0.000 0.976 318 D CA 1.092 55.265 54.000 0.289 0.000 0.853 318 D CB -0.288 40.639 40.800 0.211 0.000 0.939 318 D HN 0.498 nan 8.370 nan 0.000 0.481 319 R N 0.400 120.961 120.500 0.103 0.000 2.093 319 R HA -0.002 4.316 4.340 -0.038 0.000 0.224 319 R C 1.942 178.268 176.300 0.044 0.000 1.101 319 R CA 0.732 56.867 56.100 0.059 0.000 0.979 319 R CB -0.644 29.680 30.300 0.040 0.000 0.877 319 R HN -0.024 nan 8.270 nan 0.000 0.441 320 V N 1.560 121.507 119.914 0.054 0.000 2.343 320 V HA -0.176 3.921 4.120 -0.038 0.000 0.247 320 V C 0.633 176.693 176.094 -0.056 0.000 1.051 320 V CA 1.873 64.184 62.300 0.018 0.000 1.036 320 V CB -0.717 31.121 31.823 0.025 0.000 0.654 320 V HN 0.508 nan 8.190 nan 0.000 0.451 321 N N -0.634 118.027 118.700 -0.064 0.000 2.727 321 N HA 0.280 4.998 4.740 -0.038 0.000 0.252 321 N C -2.201 173.163 175.510 -0.243 0.000 1.283 321 N CA -1.589 51.266 53.050 -0.324 0.000 0.782 321 N CB 1.707 39.700 38.487 -0.823 0.000 1.199 321 N HN -0.018 nan 8.380 nan 0.000 0.520 322 P HA -0.039 nan 4.420 nan 0.000 0.221 322 P C 0.319 177.573 177.300 -0.075 0.000 1.145 322 P CA 0.895 63.974 63.100 -0.035 0.000 0.795 322 P CB 0.369 32.063 31.700 -0.009 0.000 0.775 323 D N -1.233 119.083 120.400 -0.141 0.000 2.312 323 D HA 0.006 4.623 4.640 -0.038 0.000 0.211 323 D C 1.691 177.854 176.300 -0.229 0.000 0.964 323 D CA 1.304 55.229 54.000 -0.125 0.000 0.877 323 D CB -0.512 40.257 40.800 -0.051 0.000 0.924 323 D HN 0.074 nan 8.370 nan 0.000 0.515 324 G N 1.355 109.837 108.800 -0.531 0.000 2.611 324 G HA2 -0.421 3.517 3.960 -0.038 0.000 0.301 324 G HA3 -0.421 3.517 3.960 -0.038 0.000 0.301 324 G C 1.109 175.591 174.900 -0.697 0.000 1.233 324 G CA 0.593 45.130 45.100 -0.938 0.000 0.993 324 G HN 0.275 nan 8.290 nan 0.000 0.553 325 M N 1.172 120.613 119.600 -0.265 0.000 2.374 325 M HA 0.086 4.544 4.480 -0.038 0.000 0.264 325 M C 2.724 178.981 176.300 -0.071 0.000 1.067 325 M CA 1.606 56.858 55.300 -0.079 0.000 1.103 325 M CB -0.179 32.462 32.600 0.068 0.000 1.402 325 M HN 0.698 nan 8.290 nan 0.000 0.444 326 A N -0.625 122.143 122.820 -0.087 0.000 2.235 326 A HA -0.073 4.224 4.320 -0.038 0.000 0.208 326 A C 1.715 179.243 177.584 -0.093 0.000 1.172 326 A CA 0.263 52.243 52.037 -0.095 0.000 0.786 326 A CB -0.891 18.058 19.000 -0.084 0.000 0.804 326 A HN 0.500 nan 8.150 nan 0.000 0.479 327 F N 0.859 120.655 119.950 -0.258 0.000 2.126 327 F HA -0.223 4.281 4.527 -0.039 0.000 0.299 327 F C 1.892 177.569 175.800 -0.205 0.000 1.096 327 F CA 1.567 59.390 58.000 -0.296 0.000 1.255 327 F CB -0.033 38.728 39.000 -0.399 0.000 0.997 327 F HN 0.202 nan 8.300 nan 0.000 0.479 328 I N 1.808 122.325 120.570 -0.087 0.000 2.099 328 I HA -0.205 3.942 4.170 -0.038 0.000 0.239 328 I C -0.250 175.835 176.117 -0.054 0.000 1.066 328 I CA 1.851 63.114 61.300 -0.062 0.000 1.324 328 I CB -2.904 35.175 38.000 0.133 0.000 1.037 328 I HN 0.126 nan 8.210 nan 0.000 0.401 329 P HA -0.107 nan 4.420 nan 0.000 0.219 329 P C 2.165 179.440 177.300 -0.042 0.000 1.150 329 P CA 1.415 64.559 63.100 0.074 0.000 0.814 329 P CB 0.040 31.751 31.700 0.018 0.000 0.787 330 L N -1.180 119.957 121.223 -0.143 0.000 2.179 330 L HA 0.049 4.366 4.340 -0.038 0.000 0.208 330 L C 2.709 179.436 176.870 -0.239 0.000 1.096 330 L CA 1.139 55.881 54.840 -0.162 0.000 0.779 330 L CB -0.307 41.657 42.059 -0.159 0.000 0.922 330 L HN -0.091 nan 8.230 nan 0.000 0.443 331 R N -2.050 118.170 120.500 -0.466 0.000 2.470 331 R HA 0.117 4.435 4.340 -0.038 0.000 0.210 331 R C 1.994 178.053 176.300 -0.402 0.000 0.873 331 R CA 0.150 55.922 56.100 -0.548 0.000 1.015 331 R CB 0.338 30.035 30.300 -1.005 0.000 1.348 331 R HN 0.011 nan 8.270 nan 0.000 0.650 332 V N 1.907 121.535 119.914 -0.477 0.000 2.323 332 V HA -0.177 3.921 4.120 -0.038 0.000 0.244 332 V C 2.289 178.463 176.094 0.133 0.000 1.041 332 V CA 1.377 63.635 62.300 -0.071 0.000 1.025 332 V CB -0.268 31.512 31.823 -0.071 0.000 0.656 332 V HN 0.154 nan 8.190 nan 0.000 0.451 333 I N 0.324 120.927 120.570 0.054 0.000 2.163 333 I HA -0.138 4.010 4.170 -0.038 0.000 0.243 333 I C 0.078 176.248 176.117 0.090 0.000 1.085 333 I CA 1.922 63.269 61.300 0.077 0.000 1.347 333 I CB -2.636 35.401 38.000 0.062 0.000 1.044 333 I HN 0.333 nan 8.210 nan 0.000 0.408 334 P HA -0.159 nan 4.420 nan 0.000 0.219 334 P C 1.994 179.370 177.300 0.127 0.000 1.150 334 P CA 1.056 64.203 63.100 0.079 0.000 0.814 334 P CB -0.159 31.576 31.700 0.058 0.000 0.787 335 F N 0.339 120.334 119.950 0.076 0.000 2.102 335 F HA -0.167 4.338 4.527 -0.037 0.000 0.298 335 F C 1.854 177.695 175.800 0.068 0.000 1.105 335 F CA 1.515 59.587 58.000 0.121 0.000 1.239 335 F CB -0.827 38.342 39.000 0.281 0.000 0.991 335 F HN -0.265 nan 8.300 nan 0.000 0.474 336 L N 0.214 121.546 121.223 0.182 0.000 2.046 336 L HA -0.204 4.113 4.340 -0.038 0.000 0.208 336 L C 2.755 179.586 176.870 -0.065 0.000 1.077 336 L CA 1.715 56.579 54.840 0.040 0.000 0.747 336 L CB -0.818 41.323 42.059 0.137 0.000 0.896 336 L HN 0.142 nan 8.230 nan 0.000 0.432 337 R N 0.677 121.163 120.500 -0.023 0.000 2.083 337 R HA -0.220 4.097 4.340 -0.038 0.000 0.237 337 R C 2.091 178.345 176.300 -0.077 0.000 1.137 337 R CA 1.880 57.958 56.100 -0.037 0.000 0.951 337 R CB -0.163 30.130 30.300 -0.012 0.000 0.851 337 R HN 0.389 nan 8.270 nan 0.000 0.434 338 E N 0.179 120.314 120.200 -0.107 0.000 2.110 338 E HA -0.152 4.176 4.350 -0.038 0.000 0.193 338 E C 1.060 177.548 176.600 -0.186 0.000 0.988 338 E CA 1.195 57.515 56.400 -0.134 0.000 0.804 338 E CB 0.149 29.765 29.700 -0.141 0.000 0.745 338 E HN 0.300 nan 8.360 nan 0.000 0.458 339 K N -0.646 119.585 120.400 -0.282 0.000 2.551 339 K HA 0.110 4.407 4.320 -0.038 0.000 0.204 339 K C 0.620 177.130 176.600 -0.150 0.000 1.033 339 K CA 0.464 56.593 56.287 -0.262 0.000 1.187 339 K CB 0.951 33.197 32.500 -0.423 0.000 0.900 339 K HN 0.253 nan 8.250 nan 0.000 0.499 340 G N 0.413 109.147 108.800 -0.109 0.000 2.238 340 G HA2 -0.233 3.704 3.960 -0.038 0.000 0.217 340 G HA3 -0.233 3.704 3.960 -0.038 0.000 0.217 340 G C 0.207 175.077 174.900 -0.051 0.000 0.996 340 G CA -0.342 44.716 45.100 -0.070 0.000 0.632 340 G HN 0.127 nan 8.290 nan 0.000 0.503 341 V N 3.062 122.947 119.914 -0.050 0.000 2.521 341 V HA 0.360 4.457 4.120 -0.038 0.000 0.286 341 V C -1.392 174.686 176.094 -0.027 0.000 1.034 341 V CA -0.869 61.414 62.300 -0.029 0.000 1.045 341 V CB 0.946 32.761 31.823 -0.013 0.000 0.974 341 V HN 0.171 nan 8.190 nan 0.000 0.480 342 P HA 0.066 nan 4.420 nan 0.000 0.265 342 P C 0.529 177.816 177.300 -0.023 0.000 1.193 342 P CA 0.006 63.092 63.100 -0.024 0.000 0.765 342 P CB 0.615 32.301 31.700 -0.023 0.000 0.823 343 Q N 2.743 122.531 119.800 -0.021 0.000 2.096 343 Q HA -0.243 4.074 4.340 -0.038 0.000 0.204 343 Q C 1.532 177.514 176.000 -0.030 0.000 0.982 343 Q CA 1.956 57.745 55.803 -0.022 0.000 0.850 343 Q CB -0.437 28.291 28.738 -0.016 0.000 0.901 343 Q HN 0.478 nan 8.270 nan 0.000 0.422 344 E N -1.287 118.897 120.200 -0.027 0.000 2.118 344 E HA -0.177 4.150 4.350 -0.038 0.000 0.195 344 E C 1.825 178.403 176.600 -0.036 0.000 0.992 344 E CA 1.635 58.018 56.400 -0.030 0.000 0.804 344 E CB -0.033 29.653 29.700 -0.024 0.000 0.741 344 E HN 0.392 nan 8.360 nan 0.000 0.458 345 T N 1.009 115.544 114.554 -0.032 0.000 2.821 345 T HA -0.077 4.250 4.350 -0.038 0.000 0.267 345 T C 1.836 176.510 174.700 -0.044 0.000 1.046 345 T CA 0.688 62.768 62.100 -0.032 0.000 1.139 345 T CB -0.070 68.783 68.868 -0.024 0.000 0.871 345 T HN 0.099 nan 8.240 nan 0.000 0.454 346 L N 0.641 121.835 121.223 -0.049 0.000 2.141 346 L HA 0.019 4.337 4.340 -0.038 0.000 0.209 346 L C 2.972 179.766 176.870 -0.128 0.000 1.094 346 L CA 0.885 55.683 54.840 -0.071 0.000 0.763 346 L CB -0.589 41.438 42.059 -0.052 0.000 0.908 346 L HN 0.230 nan 8.230 nan 0.000 0.437 347 A N 0.372 123.127 122.820 -0.109 0.000 1.897 347 A HA -0.055 4.243 4.320 -0.038 0.000 0.215 347 A C 2.416 179.927 177.584 -0.123 0.000 1.181 347 A CA 1.482 53.439 52.037 -0.133 0.000 0.620 347 A CB -1.101 17.851 19.000 -0.080 0.000 0.821 347 A HN 0.404 nan 8.150 nan 0.000 0.443 348 G N 0.089 108.840 108.800 -0.082 0.000 2.418 348 G HA2 -0.187 3.751 3.960 -0.038 0.000 0.217 348 G HA3 -0.187 3.751 3.960 -0.038 0.000 0.217 348 G C 1.523 176.380 174.900 -0.071 0.000 1.158 348 G CA 1.147 46.209 45.100 -0.062 0.000 0.771 348 G HN 0.465 nan 8.290 nan 0.000 0.545 349 I N 1.380 121.900 120.570 -0.083 0.000 2.252 349 I HA -0.136 4.012 4.170 -0.038 0.000 0.245 349 I C 3.036 179.081 176.117 -0.119 0.000 1.102 349 I CA 1.736 62.988 61.300 -0.080 0.000 1.385 349 I CB -0.261 37.703 38.000 -0.062 0.000 1.064 349 I HN 0.330 nan 8.210 nan 0.000 0.414 350 T N -2.980 111.439 114.554 -0.225 0.000 3.081 350 T HA 0.119 4.446 4.350 -0.038 0.000 0.255 350 T C 1.391 175.919 174.700 -0.286 0.000 1.113 350 T CA 0.382 62.258 62.100 -0.373 0.000 1.082 350 T CB 0.212 68.503 68.868 -0.962 0.000 0.939 350 T HN 0.121 nan 8.240 nan 0.000 0.506 351 V N 0.605 120.409 119.914 -0.184 0.000 3.029 351 V HA 0.064 4.161 4.120 -0.038 0.000 0.230 351 V C 2.744 178.821 176.094 -0.028 0.000 1.254 351 V CA 1.049 63.301 62.300 -0.081 0.000 1.276 351 V CB -0.162 31.614 31.823 -0.079 0.000 1.080 351 V HN 0.368 nan 8.190 nan 0.000 0.495 352 T N 1.007 115.539 114.554 -0.037 0.000 2.770 352 T HA -0.113 4.215 4.350 -0.038 0.000 0.263 352 T C 1.784 176.486 174.700 0.004 0.000 1.039 352 T CA 1.699 63.791 62.100 -0.013 0.000 1.142 352 T CB -0.276 68.581 68.868 -0.019 0.000 0.868 352 T HN 0.323 nan 8.240 nan 0.000 0.435 353 N N 1.521 120.218 118.700 -0.006 0.000 2.084 353 N HA -0.033 4.685 4.740 -0.038 0.000 0.190 353 N C -0.963 174.582 175.510 0.058 0.000 1.030 353 N CA 1.151 54.207 53.050 0.009 0.000 0.849 353 N CB -1.530 36.941 38.487 -0.027 0.000 1.012 353 N HN 0.311 nan 8.380 nan 0.000 0.423 354 P HA -0.052 nan 4.420 nan 0.000 0.215 354 P C 1.085 178.468 177.300 0.139 0.000 1.153 354 P CA 1.611 64.790 63.100 0.131 0.000 0.853 354 P CB -0.059 31.703 31.700 0.103 0.000 0.788 355 A N -0.109 122.757 122.820 0.076 0.000 1.902 355 A HA -0.227 4.070 4.320 -0.038 0.000 0.217 355 A C 2.413 180.024 177.584 0.045 0.000 1.181 355 A CA 1.588 53.653 52.037 0.046 0.000 0.623 355 A CB -1.157 17.858 19.000 0.024 0.000 0.818 355 A HN 0.026 nan 8.150 nan 0.000 0.443 356 R N -1.882 118.656 120.500 0.062 0.000 2.092 356 R HA -0.115 4.202 4.340 -0.038 0.000 0.231 356 R C 1.947 178.307 176.300 0.099 0.000 1.119 356 R CA 1.590 57.725 56.100 0.058 0.000 0.970 356 R CB -0.384 29.949 30.300 0.054 0.000 0.864 356 R HN 0.497 nan 8.270 nan 0.000 0.440 357 F N 1.353 121.284 119.950 -0.031 0.000 2.084 357 F HA -0.099 4.407 4.527 -0.035 0.000 0.296 357 F C 1.827 177.602 175.800 -0.041 0.000 1.111 357 F CA 1.404 59.382 58.000 -0.036 0.000 1.224 357 F CB -0.399 38.584 39.000 -0.028 0.000 0.991 357 F HN -0.056 nan 8.300 nan 0.000 0.471 358 L N -0.367 120.797 121.223 -0.098 0.000 2.156 358 L HA -0.079 4.238 4.340 -0.038 0.000 0.208 358 L C 1.066 177.833 176.870 -0.171 0.000 1.095 358 L CA 0.370 55.082 54.840 -0.214 0.000 0.770 358 L CB -0.947 41.067 42.059 -0.074 0.000 0.914 358 L HN -0.104 nan 8.230 nan 0.000 0.439 359 S N 1.124 116.764 115.700 -0.100 0.000 2.629 359 S HA 0.051 4.499 4.470 -0.038 0.000 0.302 359 S C -2.126 172.409 174.600 -0.110 0.000 1.244 359 S CA -0.838 57.312 58.200 -0.085 0.000 1.098 359 S CB -0.044 63.125 63.200 -0.052 0.000 0.858 359 S HN 0.002 nan 8.310 nan 0.000 0.502 360 P HA 0.071 nan 4.420 nan 0.000 0.260 360 P C -0.680 176.568 177.300 -0.085 0.000 1.185 360 P CA 0.341 63.377 63.100 -0.106 0.000 0.763 360 P CB 0.256 31.904 31.700 -0.086 0.000 0.776 361 T N 4.750 119.249 114.554 -0.092 0.000 2.890 361 T HA 0.403 4.731 4.350 -0.038 0.000 0.295 361 T C -0.068 174.594 174.700 -0.063 0.000 0.993 361 T CA -0.552 61.506 62.100 -0.069 0.000 0.979 361 T CB 0.426 69.254 68.868 -0.066 0.000 0.967 361 T HN 0.107 nan 8.240 nan 0.000 0.441 362 L N 2.616 123.810 121.223 -0.048 0.000 2.350 362 L HA 0.532 4.850 4.340 -0.038 0.000 0.275 362 L C 1.024 177.873 176.870 -0.034 0.000 1.099 362 L CA -0.975 53.842 54.840 -0.039 0.000 0.808 362 L CB 0.886 42.927 42.059 -0.031 0.000 1.149 362 L HN 0.437 nan 8.230 nan 0.000 0.442 363 R N 1.782 122.264 120.500 -0.030 0.000 2.641 363 R HA 0.364 4.681 4.340 -0.038 0.000 0.269 363 R C -0.214 176.075 176.300 -0.019 0.000 1.074 363 R CA -0.463 55.622 56.100 -0.026 0.000 1.133 363 R CB 0.867 31.154 30.300 -0.022 0.000 1.029 363 R HN 0.750 nan 8.270 nan 0.000 0.488 364 A N 2.989 125.799 122.820 -0.017 0.000 2.522 364 A HA 0.139 4.437 4.320 -0.038 0.000 0.256 364 A C 0.264 177.842 177.584 -0.009 0.000 1.086 364 A CA 0.109 52.138 52.037 -0.013 0.000 0.763 364 A CB -0.030 18.963 19.000 -0.012 0.000 1.024 364 A HN 0.854 nan 8.150 nan 0.000 0.502 365 S N 0.000 115.695 115.700 -0.008 0.000 2.498 365 S HA 0.000 4.447 4.470 -0.038 0.000 0.327 365 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 365 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517