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 1ki7_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSXAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSXX XXXXXXXXXX XNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.426 176.300 0.210 0.000 1.140 46 M CA 0.000 55.390 55.300 0.150 0.000 0.988 46 M CB 0.000 32.663 32.600 0.106 0.000 1.302 47 P HA 0.553 nan 4.420 nan 0.000 0.271 47 P C -0.206 177.140 177.300 0.076 0.000 1.216 47 P CA 0.464 63.615 63.100 0.084 0.000 0.776 47 P CB 0.738 32.473 31.700 0.058 0.000 0.881 48 T N 0.323 114.873 114.554 -0.007 0.000 2.950 48 T HA 0.656 5.006 4.350 0.000 0.000 0.288 48 T C -0.455 174.225 174.700 -0.034 0.000 1.035 48 T CA -0.871 61.184 62.100 -0.075 0.000 1.028 48 T CB 1.481 70.239 68.868 -0.183 0.000 1.109 48 T HN 0.364 nan 8.240 nan 0.000 0.514 49 L N 1.223 122.430 121.223 -0.027 0.000 2.388 49 L HA 0.743 5.083 4.340 0.000 0.000 0.264 49 L C -1.639 175.227 176.870 -0.007 0.000 0.998 49 L CA -1.135 53.700 54.840 -0.008 0.000 0.817 49 L CB 2.044 44.117 42.059 0.024 0.000 1.338 49 L HN 0.799 nan 8.230 nan 0.000 0.414 50 L N 5.044 126.258 121.223 -0.015 0.000 2.342 50 L HA 0.585 4.925 4.340 0.000 0.000 0.276 50 L C -1.110 175.756 176.870 -0.007 0.000 0.997 50 L CA -0.372 54.461 54.840 -0.012 0.000 0.838 50 L CB 1.268 43.303 42.059 -0.040 0.000 1.224 50 L HN 0.812 nan 8.230 nan 0.000 0.416 51 R N 3.897 124.424 120.500 0.045 0.000 2.393 51 R HA 0.737 5.077 4.340 0.000 0.000 0.310 51 R C -1.171 175.151 176.300 0.036 0.000 0.968 51 R CA -0.681 55.452 56.100 0.055 0.000 0.867 51 R CB 2.480 32.879 30.300 0.165 0.000 1.124 51 R HN 0.411 nan 8.270 nan 0.000 0.450 52 V N 4.114 124.012 119.914 -0.027 0.000 2.569 52 V HA 0.313 4.433 4.120 0.000 0.000 0.301 52 V C -1.321 174.813 176.094 0.067 0.000 1.044 52 V CA -0.943 61.386 62.300 0.048 0.000 0.874 52 V CB 1.543 33.383 31.823 0.028 0.000 1.002 52 V HN 0.632 nan 8.190 nan 0.000 0.424 53 Y N 4.616 125.123 120.300 0.346 0.000 2.331 53 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 53 Y C 0.152 176.224 175.900 0.287 0.000 0.976 53 Y CA -0.974 57.347 58.100 0.368 0.000 1.137 53 Y CB 1.357 40.013 38.460 0.326 0.000 1.172 53 Y HN 0.366 nan 8.280 nan 0.000 0.478 54 I N 4.110 124.917 120.570 0.394 0.000 2.315 54 I HA 0.278 4.448 4.170 0.000 0.000 0.291 54 I C -0.111 176.190 176.117 0.307 0.000 1.006 54 I CA -0.250 61.237 61.300 0.312 0.000 1.265 54 I CB 0.948 39.110 38.000 0.269 0.000 1.387 54 I HN 0.691 nan 8.210 nan 0.000 0.475 55 D N 3.130 123.680 120.400 0.250 0.000 2.732 55 D HA 0.814 5.455 4.640 0.000 0.000 0.292 55 D C -0.202 176.062 176.300 -0.060 0.000 1.135 55 D CA 0.085 54.190 54.000 0.176 0.000 1.071 55 D CB 2.973 43.948 40.800 0.290 0.000 1.457 55 D HN 0.725 nan 8.370 nan 0.000 0.547 56 G N 0.088 108.591 108.800 -0.495 0.000 2.354 56 G HA2 0.054 4.014 3.960 0.000 0.000 0.582 56 G HA3 0.054 4.014 3.960 0.000 0.000 0.582 56 G C -3.024 171.349 174.900 -0.878 0.000 1.316 56 G CA -0.999 43.459 45.100 -1.070 0.000 0.995 56 G HN 0.359 nan 8.290 nan 0.000 0.573 57 P HA 0.279 nan 4.420 nan 0.000 0.270 57 P C 0.086 177.442 177.300 0.092 0.000 1.227 57 P CA 0.201 63.260 63.100 -0.069 0.000 0.788 57 P CB 0.059 31.814 31.700 0.092 0.000 0.926 58 H N -1.411 117.780 119.070 0.203 0.000 2.546 58 H HA 0.536 5.092 4.556 0.000 0.000 0.365 58 H C 1.111 176.589 175.328 0.250 0.000 1.220 58 H CA -0.503 55.655 56.048 0.183 0.000 1.386 58 H CB -0.095 29.799 29.762 0.219 0.000 1.510 58 H HN 0.716 nan 8.280 nan 0.000 0.591 59 G N 0.699 109.609 108.800 0.183 0.000 2.136 59 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 59 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 59 G C 0.524 175.386 174.900 -0.064 0.000 0.989 59 G CA 0.552 45.730 45.100 0.130 0.000 0.682 59 G HN 0.630 nan 8.290 nan 0.000 0.522 60 M N -1.114 118.324 119.600 -0.270 0.000 2.653 60 M HA 0.354 4.834 4.480 0.000 0.000 0.259 60 M C 1.893 177.939 176.300 -0.423 0.000 1.244 60 M CA 1.461 56.444 55.300 -0.528 0.000 1.163 60 M CB 0.709 32.813 32.600 -0.825 0.000 1.309 60 M HN 1.144 nan 8.290 nan 0.000 0.509 61 G N 0.796 109.411 108.800 -0.309 0.000 2.151 61 G HA2 -0.157 3.803 3.960 0.000 0.000 0.140 61 G HA3 -0.157 3.803 3.960 0.000 0.000 0.140 61 G C 0.657 175.530 174.900 -0.045 0.000 1.020 61 G CA 0.045 45.080 45.100 -0.108 0.000 0.688 61 G HN 0.305 nan 8.290 nan 0.000 0.500 62 K N 0.281 120.569 120.400 -0.186 0.000 2.020 62 K HA -0.167 4.153 4.320 0.000 0.000 0.212 62 K C 2.900 179.572 176.600 0.119 0.000 1.050 62 K CA 2.311 58.607 56.287 0.016 0.000 0.929 62 K CB -0.504 31.995 32.500 -0.001 0.000 0.714 62 K HN 0.585 nan 8.250 nan 0.000 0.443 63 T N -0.956 113.664 114.554 0.110 0.000 2.788 63 T HA -0.144 4.206 4.350 0.000 0.000 0.268 63 T C 2.088 176.811 174.700 0.038 0.000 1.044 63 T CA 1.927 64.105 62.100 0.130 0.000 1.139 63 T CB -0.689 68.284 68.868 0.175 0.000 0.867 63 T HN 0.087 nan 8.240 nan 0.000 0.454 64 T N 2.466 117.044 114.554 0.040 0.000 2.708 64 T HA -0.100 4.250 4.350 0.000 0.000 0.266 64 T C 2.441 177.129 174.700 -0.019 0.000 1.037 64 T CA 2.166 64.270 62.100 0.007 0.000 1.146 64 T CB -0.942 67.945 68.868 0.031 0.000 0.865 64 T HN 0.827 nan 8.240 nan 0.000 0.435 65 T N -0.006 114.570 114.554 0.037 0.000 2.904 65 T HA -0.076 4.274 4.350 0.000 0.000 0.267 65 T C 2.120 176.798 174.700 -0.037 0.000 1.059 65 T CA 1.442 63.554 62.100 0.021 0.000 1.137 65 T CB -0.946 67.973 68.868 0.085 0.000 0.879 65 T HN 0.228 nan 8.240 nan 0.000 0.467 66 T N 1.832 116.362 114.554 -0.040 0.000 2.746 66 T HA -0.118 4.232 4.350 0.000 0.000 0.267 66 T C 2.219 176.726 174.700 -0.323 0.000 1.039 66 T CA 1.281 63.311 62.100 -0.116 0.000 1.142 66 T CB -0.311 68.537 68.868 -0.033 0.000 0.866 66 T HN 0.386 nan 8.240 nan 0.000 0.444 67 Q N 0.723 120.269 119.800 -0.424 0.000 2.002 67 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 67 Q C 2.567 178.422 176.000 -0.241 0.000 0.988 67 Q CA 1.276 56.806 55.803 -0.457 0.000 0.843 67 Q CB -0.926 27.635 28.738 -0.295 0.000 0.908 67 Q HN 0.479 nan 8.270 nan 0.000 0.420 68 L N 0.311 121.444 121.223 -0.151 0.000 1.997 68 L HA -0.261 4.079 4.340 0.000 0.000 0.216 68 L C 2.542 179.353 176.870 -0.098 0.000 1.074 68 L CA 1.007 55.789 54.840 -0.098 0.000 0.763 68 L CB -0.684 41.337 42.059 -0.063 0.000 0.890 68 L HN 0.211 nan 8.230 nan 0.000 0.434 69 L N -0.435 120.726 121.223 -0.103 0.000 2.043 69 L HA -0.206 4.134 4.340 0.000 0.000 0.212 69 L C 2.278 179.090 176.870 -0.096 0.000 1.075 69 L CA 1.668 56.454 54.840 -0.090 0.000 0.752 69 L CB -0.352 41.657 42.059 -0.084 0.000 0.891 69 L HN -0.020 nan 8.230 nan 0.000 0.432 70 V N -0.618 119.219 119.914 -0.128 0.000 2.871 70 V HA -0.083 4.037 4.120 0.000 0.000 0.256 70 V C 2.463 178.506 176.094 -0.086 0.000 1.082 70 V CA 1.060 63.294 62.300 -0.110 0.000 1.105 70 V CB -1.010 30.730 31.823 -0.138 0.000 0.713 70 V HN 0.545 nan 8.190 nan 0.000 0.473 71 A N -0.535 122.232 122.820 -0.090 0.000 2.239 71 A HA 0.150 4.471 4.320 0.000 0.000 0.209 71 A C 0.903 178.456 177.584 -0.052 0.000 1.171 71 A CA 0.583 52.580 52.037 -0.066 0.000 0.768 71 A CB -0.318 18.643 19.000 -0.065 0.000 0.790 71 A HN 0.382 nan 8.150 nan 0.000 0.478 72 L N -1.465 119.725 121.223 -0.055 0.000 2.454 72 L HA 0.743 5.083 4.340 0.000 0.000 0.256 72 L C 0.797 177.642 176.870 -0.042 0.000 1.136 72 L CA 0.782 55.594 54.840 -0.046 0.000 0.804 72 L CB 1.046 43.076 42.059 -0.049 0.000 1.181 72 L HN 0.299 nan 8.230 nan 0.000 0.469 78 I N -0.117 120.418 120.570 -0.058 0.000 2.647 78 I HA 0.618 4.788 4.170 0.000 0.000 0.295 78 I C -0.833 175.242 176.117 -0.070 0.000 1.078 78 I CA -1.091 60.165 61.300 -0.072 0.000 1.048 78 I CB 2.345 40.303 38.000 -0.070 0.000 1.239 78 I HN 0.227 nan 8.210 nan 0.000 0.421 79 V N 4.643 124.500 119.914 -0.096 0.000 2.876 79 V HA 0.363 4.483 4.120 0.000 0.000 0.312 79 V C -1.412 174.630 176.094 -0.087 0.000 1.085 79 V CA -0.812 61.438 62.300 -0.084 0.000 0.945 79 V CB 2.514 34.270 31.823 -0.113 0.000 1.017 79 V HN 0.513 nan 8.190 nan 0.000 0.428 80 Y N 3.261 123.443 120.300 -0.197 0.000 2.331 80 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 80 Y C -0.487 175.265 175.900 -0.247 0.000 0.992 80 Y CA -1.290 56.682 58.100 -0.213 0.000 1.121 80 Y CB 1.793 40.182 38.460 -0.119 0.000 1.184 80 Y HN 0.329 nan 8.280 nan 0.000 0.469 81 V N 9.771 129.329 119.914 -0.593 0.000 2.275 81 V HA 0.331 4.451 4.120 0.000 0.000 0.272 81 V C -2.026 173.567 176.094 -0.836 0.000 1.028 81 V CA -1.690 60.159 62.300 -0.753 0.000 0.810 81 V CB 0.517 31.878 31.823 -0.770 0.000 1.043 81 V HN 0.698 nan 8.190 nan 0.000 0.453 82 P HA 0.183 nan 4.420 nan 0.000 0.286 82 P C -0.227 176.956 177.300 -0.194 0.000 1.293 82 P CA -0.430 62.266 63.100 -0.672 0.000 0.770 82 P CB 1.216 32.594 31.700 -0.536 0.000 1.206 83 E N 0.999 121.148 120.200 -0.085 0.000 2.259 83 E HA 0.135 4.485 4.350 0.000 0.000 0.281 83 E C -1.619 174.715 176.600 -0.443 0.000 1.037 83 E CA -1.848 54.465 56.400 -0.145 0.000 0.854 83 E CB 0.354 30.067 29.700 0.022 0.000 1.051 83 E HN 0.312 nan 8.360 nan 0.000 0.409 84 P HA -0.083 nan 4.420 nan 0.000 0.237 84 P C 0.538 177.194 177.300 -1.072 0.000 1.701 84 P CA 0.139 62.743 63.100 -0.827 0.000 0.955 84 P CB 0.048 31.289 31.700 -0.765 0.000 1.937 85 M N 1.770 120.955 119.600 -0.692 0.000 2.082 85 M HA -0.137 4.343 4.480 0.000 0.000 0.258 85 M C 1.670 177.892 176.300 -0.129 0.000 1.069 85 M CA 2.210 57.330 55.300 -0.300 0.000 1.102 85 M CB -1.567 30.986 32.600 -0.079 0.000 1.336 85 M HN -0.041 nan 8.290 nan 0.000 0.404 86 T N -0.895 113.565 114.554 -0.157 0.000 2.881 86 T HA -0.166 4.184 4.350 0.000 0.000 0.270 86 T C 1.488 176.140 174.700 -0.080 0.000 1.068 86 T CA 1.480 63.525 62.100 -0.092 0.000 1.131 86 T CB -0.528 68.281 68.868 -0.099 0.000 0.871 86 T HN 0.517 nan 8.240 nan 0.000 0.479 87 Y N 0.372 120.536 120.300 -0.226 0.000 2.184 87 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 87 Y C 1.931 177.879 175.900 0.080 0.000 1.129 87 Y CA 1.091 59.112 58.100 -0.132 0.000 1.144 87 Y CB -0.208 38.118 38.460 -0.224 0.000 0.995 87 Y HN 0.199 nan 8.280 nan 0.000 0.513 88 W N 1.306 122.663 121.300 0.095 0.000 2.374 88 W HA -0.130 4.530 4.660 0.000 0.000 0.288 88 W C 2.037 178.534 176.519 -0.036 0.000 1.218 88 W CA 1.688 59.064 57.345 0.051 0.000 1.245 88 W CB -0.773 28.741 29.460 0.090 0.000 1.126 88 W HN 0.289 nan 8.180 nan 0.000 0.545 89 R N -1.190 119.404 120.500 0.157 0.000 2.397 89 R HA 0.310 4.650 4.340 0.000 0.000 0.241 89 R C 0.809 177.101 176.300 -0.012 0.000 0.914 89 R CA 0.507 56.647 56.100 0.067 0.000 1.071 89 R CB -0.248 30.101 30.300 0.081 0.000 1.116 89 R HN 0.070 nan 8.270 nan 0.000 0.524 90 V N -0.021 119.848 119.914 -0.075 0.000 3.744 90 V HA 0.025 4.145 4.120 0.000 0.000 0.183 90 V C 1.847 177.839 176.094 -0.171 0.000 1.397 90 V CA -0.146 62.096 62.300 -0.097 0.000 1.244 90 V CB -0.101 31.680 31.823 -0.071 0.000 1.227 90 V HN 0.010 nan 8.190 nan 0.000 0.569 91 L N 1.250 122.323 121.223 -0.249 0.000 2.027 91 L HA 0.030 4.370 4.340 0.000 0.000 0.206 91 L C 2.478 179.008 176.870 -0.568 0.000 1.074 91 L CA 2.299 56.943 54.840 -0.327 0.000 0.745 91 L CB -0.946 40.977 42.059 -0.226 0.000 0.898 91 L HN 0.545 nan 8.230 nan 0.000 0.433 92 G N -0.994 107.149 108.800 -1.095 0.000 2.426 92 G HA2 0.379 4.339 3.960 0.000 0.000 0.214 92 G HA3 0.379 4.339 3.960 0.000 0.000 0.214 92 G C 0.453 175.166 174.900 -0.312 0.000 1.156 92 G CA 0.756 45.284 45.100 -0.953 0.000 0.802 92 G HN 0.500 nan 8.290 nan 0.000 0.534 93 A N -1.248 121.431 122.820 -0.234 0.000 2.438 93 A HA 0.649 4.969 4.320 0.000 0.000 0.301 93 A C -0.863 176.678 177.584 -0.071 0.000 1.101 93 A CA 0.177 52.156 52.037 -0.096 0.000 0.621 93 A CB 0.266 19.243 19.000 -0.038 0.000 1.350 93 A HN 0.674 nan 8.150 nan 0.000 0.496 94 S N 0.762 116.443 115.700 -0.032 0.000 2.429 94 S HA 0.489 4.959 4.470 0.000 0.000 0.302 94 S C -0.305 174.299 174.600 0.008 0.000 1.115 94 S CA 0.141 58.332 58.200 -0.015 0.000 1.095 94 S CB -0.039 63.153 63.200 -0.013 0.000 0.987 94 S HN 0.787 nan 8.310 nan 0.000 0.474 95 E N 3.013 123.227 120.200 0.023 0.000 2.228 95 E HA -0.163 4.187 4.350 0.000 0.000 0.213 95 E C 0.777 177.404 176.600 0.045 0.000 1.282 95 E CA 1.008 57.432 56.400 0.041 0.000 0.707 95 E CB -2.414 27.303 29.700 0.028 0.000 1.150 95 E HN 0.809 nan 8.360 nan 0.000 0.362 96 T N -0.050 114.537 114.554 0.055 0.000 2.759 96 T HA -0.138 4.212 4.350 0.000 0.000 0.269 96 T C 1.901 176.599 174.700 -0.003 0.000 1.042 96 T CA 1.095 63.208 62.100 0.021 0.000 1.140 96 T CB 0.096 68.975 68.868 0.019 0.000 0.864 96 T HN 0.251 nan 8.240 nan 0.000 0.455 97 I N 1.663 122.249 120.570 0.026 0.000 2.315 97 I HA -0.066 4.104 4.170 0.000 0.000 0.248 97 I C 2.875 179.090 176.117 0.163 0.000 1.117 97 I CA 0.876 62.213 61.300 0.061 0.000 1.404 97 I CB -1.650 36.395 38.000 0.075 0.000 1.071 97 I HN 0.196 nan 8.210 nan 0.000 0.419 98 A N 1.075 123.953 122.820 0.095 0.000 1.898 98 A HA -0.241 4.079 4.320 0.000 0.000 0.216 98 A C 2.178 179.813 177.584 0.085 0.000 1.181 98 A CA 1.987 54.075 52.037 0.084 0.000 0.620 98 A CB -0.840 18.185 19.000 0.042 0.000 0.819 98 A HN 0.436 nan 8.150 nan 0.000 0.442 99 N N 0.369 119.100 118.700 0.051 0.000 2.120 99 N HA -0.123 4.617 4.740 0.000 0.000 0.188 99 N C 1.484 177.002 175.510 0.013 0.000 1.024 99 N CA 1.913 54.980 53.050 0.029 0.000 0.852 99 N CB -0.418 38.076 38.487 0.012 0.000 1.003 99 N HN 0.531 nan 8.380 nan 0.000 0.424 100 I N -0.658 119.900 120.570 -0.021 0.000 2.142 100 I HA -0.310 3.860 4.170 0.000 0.000 0.240 100 I C 1.555 177.579 176.117 -0.155 0.000 1.078 100 I CA 1.253 62.474 61.300 -0.132 0.000 1.343 100 I CB -0.442 37.396 38.000 -0.270 0.000 1.046 100 I HN 0.164 nan 8.210 nan 0.000 0.405 101 Y N 0.560 120.845 120.300 -0.025 0.000 2.352 101 Y HA -0.194 4.356 4.550 0.000 0.000 0.292 101 Y C 2.786 178.705 175.900 0.033 0.000 1.136 101 Y CA 1.439 59.540 58.100 0.001 0.000 1.227 101 Y CB -0.754 37.696 38.460 -0.017 0.000 0.991 101 Y HN 0.129 nan 8.280 nan 0.000 0.545 102 T N -1.379 113.260 114.554 0.142 0.000 2.896 102 T HA -0.119 4.231 4.350 0.000 0.000 0.263 102 T C 1.933 176.710 174.700 0.128 0.000 1.050 102 T CA 1.749 63.918 62.100 0.115 0.000 1.140 102 T CB -0.369 68.537 68.868 0.065 0.000 0.877 102 T HN 0.317 nan 8.240 nan 0.000 0.457 103 T N 1.775 116.370 114.554 0.069 0.000 2.708 103 T HA -0.136 4.215 4.350 0.000 0.000 0.266 103 T C 2.099 176.823 174.700 0.041 0.000 1.037 103 T CA 1.334 63.461 62.100 0.043 0.000 1.146 103 T CB -0.298 68.577 68.868 0.012 0.000 0.865 103 T HN 0.245 nan 8.240 nan 0.000 0.435 104 Q N 0.449 120.266 119.800 0.029 0.000 2.096 104 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 104 Q C 1.951 177.983 176.000 0.053 0.000 0.982 104 Q CA 1.971 57.785 55.803 0.018 0.000 0.850 104 Q CB -0.501 28.234 28.738 -0.005 0.000 0.901 104 Q HN 0.719 nan 8.270 nan 0.000 0.422 105 H N -0.108 118.975 119.070 0.020 0.000 2.265 105 H HA -0.059 4.497 4.556 0.000 0.000 0.295 105 H C 1.852 177.189 175.328 0.016 0.000 1.084 105 H CA 2.392 58.457 56.048 0.029 0.000 1.261 105 H CB 0.053 29.841 29.762 0.044 0.000 1.360 105 H HN 0.200 nan 8.280 nan 0.000 0.487 106 R N 0.013 120.558 120.500 0.076 0.000 2.117 106 R HA -0.139 4.201 4.340 0.000 0.000 0.243 106 R C 2.561 178.836 176.300 -0.042 0.000 1.143 106 R CA 1.289 57.395 56.100 0.011 0.000 0.968 106 R CB -0.498 29.833 30.300 0.053 0.000 0.863 106 R HN 0.390 nan 8.270 nan 0.000 0.444 107 L N 1.209 122.414 121.223 -0.029 0.000 1.976 107 L HA -0.227 4.113 4.340 0.000 0.000 0.209 107 L C 1.526 178.355 176.870 -0.068 0.000 1.071 107 L CA 1.844 56.662 54.840 -0.037 0.000 0.746 107 L CB -0.492 41.552 42.059 -0.025 0.000 0.890 107 L HN 0.193 nan 8.230 nan 0.000 0.432 108 D N -0.509 119.834 120.400 -0.095 0.000 2.133 108 D HA -0.274 4.366 4.640 0.000 0.000 0.195 108 D C 2.088 178.301 176.300 -0.145 0.000 0.997 108 D CA 1.229 55.158 54.000 -0.118 0.000 0.840 108 D CB -0.143 40.578 40.800 -0.132 0.000 0.947 108 D HN 0.283 nan 8.370 nan 0.000 0.452 109 Q N -0.403 119.272 119.800 -0.207 0.000 2.488 109 Q HA 0.083 4.423 4.340 0.000 0.000 0.211 109 Q C 1.124 177.072 176.000 -0.086 0.000 0.967 109 Q CA 0.967 56.669 55.803 -0.168 0.000 0.926 109 Q CB -0.179 28.436 28.738 -0.205 0.000 0.992 109 Q HN 0.353 nan 8.270 nan 0.000 0.506 110 G N -0.293 108.466 108.800 -0.069 0.000 2.148 110 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 110 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 110 G C 0.571 175.454 174.900 -0.029 0.000 0.981 110 G CA 0.633 45.707 45.100 -0.042 0.000 0.670 110 G HN 0.543 nan 8.290 nan 0.000 0.528 111 E N -1.238 118.944 120.200 -0.029 0.000 2.230 111 E HA 0.235 4.586 4.350 0.000 0.000 0.192 111 E C 0.816 177.413 176.600 -0.005 0.000 0.987 111 E CA 0.512 56.905 56.400 -0.011 0.000 0.841 111 E CB 0.522 30.222 29.700 -0.001 0.000 0.783 111 E HN 0.515 nan 8.360 nan 0.000 0.481 112 I N 0.345 120.910 120.570 -0.008 0.000 2.740 112 I HA 0.077 4.247 4.170 0.000 0.000 0.303 112 I C -0.086 176.027 176.117 -0.007 0.000 1.044 112 I CA -0.910 60.389 61.300 -0.002 0.000 1.064 112 I CB 1.866 39.869 38.000 0.005 0.000 1.249 112 I HN -0.121 nan 8.210 nan 0.000 0.433 113 S N 4.655 120.353 115.700 -0.004 0.000 2.681 113 S HA 0.663 5.133 4.470 0.000 0.000 0.270 113 S C 1.114 175.712 174.600 -0.004 0.000 1.209 113 S CA -0.005 58.192 58.200 -0.005 0.000 0.988 113 S CB 1.223 64.422 63.200 -0.002 0.000 1.006 113 S HN 0.815 nan 8.310 nan 0.000 0.558 114 A N 1.365 124.182 122.820 -0.004 0.000 1.865 114 A HA 0.117 4.438 4.320 0.000 0.000 0.217 114 A C 2.244 179.831 177.584 0.005 0.000 1.191 114 A CA 1.881 53.917 52.037 -0.001 0.000 0.623 114 A CB -1.986 17.014 19.000 -0.001 0.000 0.826 114 A HN 1.219 nan 8.150 nan 0.000 0.444 115 G N -0.403 108.400 108.800 0.006 0.000 2.440 115 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 115 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 115 G C 1.155 176.060 174.900 0.009 0.000 1.154 115 G CA 1.387 46.492 45.100 0.008 0.000 0.767 115 G HN 0.461 nan 8.290 nan 0.000 0.552 116 D N 0.822 121.226 120.400 0.007 0.000 2.104 116 D HA -0.029 4.612 4.640 0.000 0.000 0.194 116 D C 2.819 179.125 176.300 0.011 0.000 0.994 116 D CA 1.341 55.347 54.000 0.009 0.000 0.830 116 D CB -0.443 40.361 40.800 0.007 0.000 0.959 116 D HN 0.308 nan 8.370 nan 0.000 0.452 117 A N 0.750 123.575 122.820 0.009 0.000 1.898 117 A HA 0.026 4.346 4.320 0.000 0.000 0.216 117 A C 2.290 179.884 177.584 0.016 0.000 1.181 117 A CA 2.082 54.125 52.037 0.010 0.000 0.620 117 A CB -0.786 18.216 19.000 0.004 0.000 0.819 117 A HN 0.222 nan 8.150 nan 0.000 0.442 118 A N -0.688 122.144 122.820 0.019 0.000 1.908 118 A HA -0.059 4.261 4.320 0.000 0.000 0.218 118 A C 2.267 179.867 177.584 0.028 0.000 1.181 118 A CA 1.795 53.848 52.037 0.027 0.000 0.627 118 A CB -1.074 17.941 19.000 0.024 0.000 0.818 118 A HN 0.465 nan 8.150 nan 0.000 0.445 119 V N -0.244 119.682 119.914 0.020 0.000 2.332 119 V HA -0.230 3.891 4.120 0.000 0.000 0.248 119 V C 2.548 178.660 176.094 0.031 0.000 1.055 119 V CA 2.238 64.551 62.300 0.022 0.000 1.038 119 V CB -0.284 31.549 31.823 0.016 0.000 0.651 119 V HN 0.406 nan 8.190 nan 0.000 0.450 120 V N -1.259 118.671 119.914 0.026 0.000 2.488 120 V HA -0.196 3.924 4.120 0.000 0.000 0.246 120 V C 2.408 178.520 176.094 0.029 0.000 1.046 120 V CA 1.492 63.807 62.300 0.026 0.000 1.053 120 V CB -0.566 31.267 31.823 0.017 0.000 0.679 120 V HN 0.379 nan 8.190 nan 0.000 0.458 121 M N 0.324 119.943 119.600 0.031 0.000 2.086 121 M HA -0.132 4.348 4.480 0.000 0.000 0.261 121 M C 2.350 178.706 176.300 0.093 0.000 1.067 121 M CA 2.018 57.340 55.300 0.038 0.000 1.116 121 M CB -1.602 31.023 32.600 0.042 0.000 1.348 121 M HN 0.411 nan 8.290 nan 0.000 0.407 122 T N 0.102 114.729 114.554 0.122 0.000 2.720 122 T HA -0.128 4.223 4.350 0.000 0.000 0.268 122 T C 2.163 177.004 174.700 0.234 0.000 1.037 122 T CA 1.926 64.155 62.100 0.215 0.000 1.144 122 T CB -0.267 68.657 68.868 0.092 0.000 0.864 122 T HN 0.323 nan 8.240 nan 0.000 0.444 123 S N 0.577 116.355 115.700 0.129 0.000 2.368 123 S HA 0.050 4.520 4.470 0.000 0.000 0.224 123 S C 2.511 177.162 174.600 0.085 0.000 1.029 123 S CA 0.879 59.144 58.200 0.108 0.000 0.988 123 S CB -0.456 62.785 63.200 0.069 0.000 0.838 123 S HN 0.571 nan 8.310 nan 0.000 0.462 124 A N 1.190 124.040 122.820 0.051 0.000 1.902 124 A HA -0.123 4.198 4.320 0.000 0.000 0.217 124 A C 2.085 179.652 177.584 -0.028 0.000 1.181 124 A CA 1.215 53.254 52.037 0.003 0.000 0.623 124 A CB -0.565 18.417 19.000 -0.031 0.000 0.818 124 A HN 0.385 nan 8.150 nan 0.000 0.443 125 Q N -0.449 119.342 119.800 -0.015 0.000 2.226 125 Q HA -0.049 4.292 4.340 0.000 0.000 0.204 125 Q C 1.997 177.907 176.000 -0.149 0.000 0.975 125 Q CA 1.038 56.777 55.803 -0.108 0.000 0.866 125 Q CB -0.370 28.326 28.738 -0.069 0.000 0.915 125 Q HN 0.798 nan 8.270 nan 0.000 0.440 126 I N 0.018 120.589 120.570 0.001 0.000 2.353 126 I HA -0.206 3.965 4.170 0.000 0.000 0.248 126 I C 1.963 178.132 176.117 0.086 0.000 1.119 126 I CA 1.081 62.403 61.300 0.038 0.000 1.417 126 I CB -0.162 37.934 38.000 0.159 0.000 1.078 126 I HN 0.103 nan 8.210 nan 0.000 0.421 127 T N 0.708 115.335 114.554 0.122 0.000 2.821 127 T HA -0.093 4.257 4.350 0.000 0.000 0.267 127 T C 1.949 176.847 174.700 0.330 0.000 1.046 127 T CA 1.041 63.294 62.100 0.256 0.000 1.139 127 T CB -0.053 68.929 68.868 0.191 0.000 0.871 127 T HN 0.142 nan 8.240 nan 0.000 0.454 128 M N 1.021 120.682 119.600 0.100 0.000 2.213 128 M HA 0.031 4.511 4.480 0.000 0.000 0.263 128 M C 2.561 179.043 176.300 0.303 0.000 1.062 128 M CA 1.275 56.577 55.300 0.004 0.000 1.105 128 M CB -1.350 31.016 32.600 -0.390 0.000 1.385 128 M HN 0.385 nan 8.290 nan 0.000 0.417 129 G N -0.560 108.320 108.800 0.133 0.000 2.887 129 G HA2 0.006 3.967 3.960 0.000 0.000 0.211 129 G HA3 0.006 3.967 3.960 0.000 0.000 0.211 129 G C 1.428 176.439 174.900 0.185 0.000 1.152 129 G CA 0.533 45.725 45.100 0.154 0.000 0.769 129 G HN 0.446 nan 8.290 nan 0.000 0.541 130 M N 2.133 121.793 119.600 0.100 0.000 2.082 130 M HA 0.026 4.506 4.480 0.000 0.000 0.258 130 M C -0.547 175.684 176.300 -0.116 0.000 1.069 130 M CA 1.937 57.216 55.300 -0.034 0.000 1.102 130 M CB -1.422 31.142 32.600 -0.059 0.000 1.336 130 M HN 0.006 nan 8.290 nan 0.000 0.404 131 P HA -0.117 nan 4.420 nan 0.000 0.218 131 P C 0.908 178.230 177.300 0.037 0.000 1.149 131 P CA 1.512 64.474 63.100 -0.230 0.000 0.817 131 P CB -0.339 31.119 31.700 -0.402 0.000 0.785 132 Y N -0.207 120.145 120.300 0.088 0.000 2.184 132 Y HA -0.068 4.482 4.550 0.000 0.000 0.290 132 Y C 2.646 178.526 175.900 -0.033 0.000 1.129 132 Y CA 1.336 59.464 58.100 0.046 0.000 1.144 132 Y CB -1.277 37.199 38.460 0.027 0.000 0.995 132 Y HN -0.108 nan 8.280 nan 0.000 0.513 133 A N -0.089 122.805 122.820 0.124 0.000 1.898 133 A HA -0.144 4.176 4.320 0.000 0.000 0.216 133 A C 2.261 179.860 177.584 0.025 0.000 1.181 133 A CA 2.050 54.110 52.037 0.037 0.000 0.620 133 A CB -1.319 17.695 19.000 0.024 0.000 0.819 133 A HN 0.309 nan 8.150 nan 0.000 0.442 134 V N -2.510 117.416 119.914 0.021 0.000 2.453 134 V HA -0.148 3.972 4.120 0.000 0.000 0.247 134 V C 2.266 178.390 176.094 0.050 0.000 1.048 134 V CA 2.354 64.668 62.300 0.022 0.000 1.049 134 V CB -1.895 29.927 31.823 -0.003 0.000 0.672 134 V HN 0.410 nan 8.190 nan 0.000 0.457 135 T N 0.223 114.822 114.554 0.075 0.000 2.746 135 T HA -0.217 4.133 4.350 0.000 0.000 0.267 135 T C 1.811 176.548 174.700 0.061 0.000 1.039 135 T CA 1.923 64.080 62.100 0.096 0.000 1.142 135 T CB -0.499 68.431 68.868 0.103 0.000 0.866 135 T HN 0.700 nan 8.240 nan 0.000 0.444 136 D N 1.149 121.559 120.400 0.015 0.000 2.097 136 D HA -0.084 4.556 4.640 0.000 0.000 0.195 136 D C 2.336 178.658 176.300 0.036 0.000 0.989 136 D CA 1.267 55.264 54.000 -0.005 0.000 0.827 136 D CB -0.069 40.685 40.800 -0.076 0.000 0.966 136 D HN 0.373 nan 8.370 nan 0.000 0.456 137 A N 0.381 123.222 122.820 0.034 0.000 2.019 137 A HA -0.072 4.248 4.320 0.000 0.000 0.219 137 A C 2.468 180.089 177.584 0.062 0.000 1.164 137 A CA 0.939 53.001 52.037 0.041 0.000 0.644 137 A CB -0.387 18.633 19.000 0.032 0.000 0.805 137 A HN 0.251 nan 8.150 nan 0.000 0.449 138 V N -0.972 118.990 119.914 0.080 0.000 2.788 138 V HA -0.083 4.037 4.120 0.000 0.000 0.251 138 V C 2.316 178.519 176.094 0.182 0.000 1.068 138 V CA 1.324 63.692 62.300 0.112 0.000 1.090 138 V CB -0.168 31.717 31.823 0.103 0.000 0.710 138 V HN 0.500 nan 8.190 nan 0.000 0.467 139 L N 0.483 121.806 121.223 0.166 0.000 2.068 139 L HA 0.096 4.436 4.340 0.000 0.000 0.204 139 L C 2.591 179.597 176.870 0.228 0.000 1.076 139 L CA 1.990 56.958 54.840 0.214 0.000 0.753 139 L CB -0.984 41.176 42.059 0.169 0.000 0.910 139 L HN 0.246 nan 8.230 nan 0.000 0.439 140 A N 0.478 123.383 122.820 0.142 0.000 1.944 140 A HA -0.265 4.056 4.320 0.000 0.000 0.222 140 A C -0.069 177.561 177.584 0.076 0.000 1.237 140 A CA 2.677 54.776 52.037 0.103 0.000 0.668 140 A CB -2.322 16.718 19.000 0.067 0.000 0.830 140 A HN 0.429 nan 8.150 nan 0.000 0.471 141 P HA -0.065 nan 4.420 nan 0.000 0.225 141 P C 0.555 177.777 177.300 -0.130 0.000 1.148 141 P CA 1.444 64.492 63.100 -0.086 0.000 0.779 141 P CB -0.166 31.421 31.700 -0.189 0.000 0.780 142 H N -1.590 117.514 119.070 0.056 0.000 2.520 142 H HA 0.100 4.656 4.556 0.000 0.000 0.279 142 H C 0.761 176.132 175.328 0.072 0.000 0.990 142 H CA -0.114 55.970 56.048 0.060 0.000 1.288 142 H CB -0.058 29.740 29.762 0.060 0.000 1.446 142 H HN -0.005 nan 8.280 nan 0.000 0.538 143 I N 2.110 122.795 120.570 0.192 0.000 2.533 143 I HA 0.090 4.260 4.170 0.000 0.000 0.284 143 I C 1.294 177.488 176.117 0.129 0.000 1.109 143 I CA 0.426 61.821 61.300 0.157 0.000 1.412 143 I CB 0.318 38.409 38.000 0.151 0.000 1.396 143 I HN 0.217 nan 8.210 nan 0.000 0.543 144 G N 4.543 113.428 108.800 0.142 0.000 2.736 144 G HA2 0.622 4.583 3.960 0.000 0.000 0.229 144 G HA3 0.622 4.583 3.960 0.000 0.000 0.229 144 G C 0.152 175.142 174.900 0.151 0.000 1.380 144 G CA -0.477 44.708 45.100 0.140 0.000 1.040 144 G HN 0.735 nan 8.290 nan 0.000 0.568 145 G N -0.998 107.908 108.800 0.177 0.000 2.634 145 G HA2 0.440 4.400 3.960 0.000 0.000 0.255 145 G HA3 0.440 4.400 3.960 0.000 0.000 0.255 145 G C -0.079 174.935 174.900 0.190 0.000 1.205 145 G CA -0.375 44.829 45.100 0.173 0.000 0.884 145 G HN 0.523 nan 8.290 nan 0.000 0.549 146 E N -0.423 119.859 120.200 0.138 0.000 2.392 146 E HA 0.326 4.676 4.350 0.000 0.000 0.264 146 E C 0.710 177.344 176.600 0.057 0.000 1.024 146 E CA 0.248 56.701 56.400 0.089 0.000 0.903 146 E CB 1.448 31.203 29.700 0.091 0.000 0.963 146 E HN 0.445 nan 8.360 nan 0.000 0.432 147 A N 2.494 125.284 122.820 -0.050 0.000 2.083 147 A HA 0.669 4.990 4.320 0.000 0.000 0.210 147 A C 0.731 178.283 177.584 -0.053 0.000 2.137 147 A CA 0.828 52.795 52.037 -0.118 0.000 1.008 147 A CB 0.348 19.134 19.000 -0.356 0.000 1.306 147 A HN 0.777 nan 8.150 nan 0.000 0.632 148 G N -2.626 106.133 108.800 -0.069 0.000 2.346 148 G HA2 0.478 4.439 3.960 0.000 0.000 0.294 148 G HA3 0.478 4.439 3.960 0.000 0.000 0.294 148 G C 0.143 175.013 174.900 -0.051 0.000 1.294 148 G CA 0.568 45.639 45.100 -0.048 0.000 0.962 148 G HN 1.927 nan 8.290 nan 0.000 0.508 149 S N -3.341 112.334 115.700 -0.042 0.000 6.757 149 S HA 0.733 5.203 4.470 0.000 0.000 0.075 149 S C 0.767 175.348 174.600 -0.032 0.000 1.317 149 S CA 1.568 59.744 58.200 -0.040 0.000 1.266 149 S CB -0.636 62.532 63.200 -0.052 0.000 1.612 149 S HN 2.960 nan 8.310 nan 0.000 0.531 153 P HA 0.397 nan 4.420 nan 0.000 0.285 153 P C -2.551 174.730 177.300 -0.032 0.000 1.282 153 P CA -0.682 62.403 63.100 -0.024 0.000 0.778 153 P CB -0.399 31.291 31.700 -0.017 0.000 1.222 154 P HA 0.204 nan 4.420 nan 0.000 0.279 154 P C -2.384 174.895 177.300 -0.036 0.000 1.239 154 P CA -1.194 61.885 63.100 -0.035 0.000 0.789 154 P CB -0.442 31.240 31.700 -0.031 0.000 0.933 155 P HA 0.131 nan 4.420 nan 0.000 0.274 155 P C 0.470 177.749 177.300 -0.034 0.000 1.237 155 P CA -0.321 62.754 63.100 -0.042 0.000 0.793 155 P CB 0.810 32.482 31.700 -0.047 0.000 0.977 156 A N 1.758 124.562 122.820 -0.027 0.000 2.014 156 A HA 0.043 4.363 4.320 0.000 0.000 0.218 156 A C 0.814 178.381 177.584 -0.029 0.000 1.163 156 A CA 1.186 53.210 52.037 -0.021 0.000 0.652 156 A CB -0.484 18.511 19.000 -0.009 0.000 0.808 156 A HN 0.506 nan 8.150 nan 0.000 0.449 157 L N -1.309 119.893 121.223 -0.035 0.000 2.482 157 L HA 0.559 4.899 4.340 0.000 0.000 0.263 157 L C -1.303 175.532 176.870 -0.057 0.000 0.957 157 L CA 0.119 54.931 54.840 -0.048 0.000 0.836 157 L CB 2.284 44.315 42.059 -0.047 0.000 1.324 157 L HN -0.056 nan 8.230 nan 0.000 0.406 158 T N 5.561 120.069 114.554 -0.076 0.000 2.840 158 T HA 0.586 4.937 4.350 0.000 0.000 0.287 158 T C -0.612 174.003 174.700 -0.141 0.000 0.991 158 T CA -0.307 61.739 62.100 -0.091 0.000 0.964 158 T CB 0.983 69.801 68.868 -0.083 0.000 0.954 158 T HN 0.428 nan 8.240 nan 0.000 0.438 159 L N 4.074 125.182 121.223 -0.191 0.000 2.307 159 L HA 0.609 4.949 4.340 0.000 0.000 0.284 159 L C -0.545 176.069 176.870 -0.427 0.000 1.023 159 L CA -0.879 53.729 54.840 -0.387 0.000 0.810 159 L CB 1.348 43.087 42.059 -0.533 0.000 1.231 159 L HN 0.539 nan 8.230 nan 0.000 0.423 160 I N 3.403 123.714 120.570 -0.432 0.000 2.382 160 I HA 0.323 4.494 4.170 0.000 0.000 0.286 160 I C -0.784 175.147 176.117 -0.310 0.000 1.002 160 I CA -0.324 60.834 61.300 -0.236 0.000 1.135 160 I CB 1.330 39.293 38.000 -0.061 0.000 1.288 160 I HN 0.337 nan 8.210 nan 0.000 0.448 161 F N 3.832 123.740 119.950 -0.071 0.000 2.425 161 F HA 0.302 4.829 4.527 0.000 0.000 0.331 161 F C 0.718 176.620 175.800 0.171 0.000 1.085 161 F CA -0.596 57.392 58.000 -0.021 0.000 1.028 161 F CB 1.078 40.052 39.000 -0.043 0.000 1.177 161 F HN 0.349 nan 8.300 nan 0.000 0.487 162 D N 4.160 124.790 120.400 0.384 0.000 2.467 162 D HA 0.309 4.949 4.640 0.000 0.000 0.220 162 D C -0.454 176.170 176.300 0.541 0.000 1.103 162 D CA 0.065 54.308 54.000 0.405 0.000 0.886 162 D CB 0.209 41.202 40.800 0.321 0.000 1.025 162 D HN 0.582 nan 8.370 nan 0.000 0.514 163 R N 1.114 121.932 120.500 0.530 0.000 1.324 163 R HA -0.161 4.179 4.340 0.000 0.000 0.434 163 R C -0.418 176.226 176.300 0.574 0.000 1.325 163 R CA -0.058 56.342 56.100 0.500 0.000 1.172 163 R CB -0.648 29.886 30.300 0.390 0.000 3.276 163 R HN 0.611 nan 8.270 nan 0.000 0.517 164 H N 2.200 121.396 119.070 0.210 0.000 2.615 164 H HA 0.262 4.818 4.556 0.000 0.000 0.346 164 H C -1.832 173.424 175.328 -0.120 0.000 1.200 164 H CA -2.179 53.828 56.048 -0.069 0.000 1.264 164 H CB 2.044 31.604 29.762 -0.338 0.000 1.699 164 H HN 0.191 nan 8.280 nan 0.000 0.567 165 P HA -0.126 nan 4.420 nan 0.000 0.218 165 P C 1.563 178.756 177.300 -0.179 0.000 1.148 165 P CA 1.692 64.569 63.100 -0.371 0.000 0.822 165 P CB -0.128 31.303 31.700 -0.447 0.000 0.784 166 I N -4.463 116.131 120.570 0.040 0.000 2.850 166 I HA -0.114 4.056 4.170 0.000 0.000 0.266 166 I C 1.860 177.973 176.117 -0.007 0.000 1.257 166 I CA 1.138 62.465 61.300 0.045 0.000 1.465 166 I CB -0.910 37.139 38.000 0.082 0.000 1.091 166 I HN -0.183 nan 8.210 nan 0.000 0.467 167 A N 1.747 124.571 122.820 0.006 0.000 1.854 167 A HA 0.121 4.441 4.320 0.000 0.000 0.214 167 A C 2.585 180.202 177.584 0.055 0.000 1.192 167 A CA 1.605 53.705 52.037 0.104 0.000 0.611 167 A CB -0.936 18.156 19.000 0.154 0.000 0.832 167 A HN 0.535 nan 8.150 nan 0.000 0.442 168 A N -0.822 121.913 122.820 -0.142 0.000 1.968 168 A HA 0.184 4.505 4.320 0.000 0.000 0.217 168 A C 1.916 179.340 177.584 -0.267 0.000 1.169 168 A CA 1.202 53.118 52.037 -0.203 0.000 0.638 168 A CB -0.386 18.456 19.000 -0.263 0.000 0.812 168 A HN 0.429 nan 8.150 nan 0.000 0.446 169 L N -1.480 119.611 121.223 -0.220 0.000 2.607 169 L HA 0.220 4.560 4.340 0.000 0.000 0.228 169 L C 1.653 178.493 176.870 -0.050 0.000 1.123 169 L CA 0.131 54.831 54.840 -0.235 0.000 0.890 169 L CB 0.496 42.478 42.059 -0.129 0.000 1.103 169 L HN 0.477 nan 8.230 nan 0.000 0.468 170 L N -2.985 118.217 121.223 -0.036 0.000 2.511 170 L HA 0.128 4.468 4.340 0.000 0.000 0.173 170 L C 1.958 178.801 176.870 -0.045 0.000 1.160 170 L CA 0.945 55.783 54.840 -0.004 0.000 0.964 170 L CB -0.361 41.671 42.059 -0.045 0.000 1.892 170 L HN -0.050 nan 8.230 nan 0.000 0.497 171 C N 0.094 119.301 119.300 -0.155 0.000 2.442 171 C HA -0.120 4.340 4.460 0.000 0.000 0.279 171 C C 2.512 177.341 174.990 -0.267 0.000 1.237 171 C CA 1.262 60.075 59.018 -0.342 0.000 1.722 171 C CB -1.210 26.109 27.740 -0.701 0.000 2.056 171 C HN 0.640 nan 8.230 nan 0.000 0.469 172 Y N 1.188 121.457 120.300 -0.052 0.000 2.181 172 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 172 Y C 0.010 175.907 175.900 -0.006 0.000 1.146 172 Y CA 1.820 59.904 58.100 -0.027 0.000 1.164 172 Y CB -1.907 36.510 38.460 -0.072 0.000 0.982 172 Y HN 0.303 nan 8.280 nan 0.000 0.515 173 P HA -0.178 nan 4.420 nan 0.000 0.216 173 P C 1.350 178.759 177.300 0.181 0.000 1.153 173 P CA 2.293 65.511 63.100 0.197 0.000 0.848 173 P CB -0.092 31.799 31.700 0.318 0.000 0.787 174 A N -0.282 122.615 122.820 0.128 0.000 1.969 174 A HA -0.070 4.250 4.320 0.000 0.000 0.218 174 A C 2.231 179.866 177.584 0.085 0.000 1.169 174 A CA 1.893 54.014 52.037 0.140 0.000 0.635 174 A CB -1.469 17.568 19.000 0.061 0.000 0.810 174 A HN 0.188 nan 8.150 nan 0.000 0.445 175 A N -0.646 122.171 122.820 -0.006 0.000 1.929 175 A HA -0.050 4.270 4.320 0.000 0.000 0.216 175 A C 2.182 179.753 177.584 -0.022 0.000 1.176 175 A CA 1.039 53.047 52.037 -0.049 0.000 0.628 175 A CB -0.329 18.611 19.000 -0.100 0.000 0.816 175 A HN 0.349 nan 8.150 nan 0.000 0.444 176 R N -1.439 119.082 120.500 0.035 0.000 2.148 176 R HA -0.083 4.257 4.340 0.000 0.000 0.223 176 R C 1.970 178.294 176.300 0.039 0.000 1.088 176 R CA 1.420 57.539 56.100 0.031 0.000 0.985 176 R CB -0.866 29.470 30.300 0.059 0.000 0.880 176 R HN 0.780 nan 8.270 nan 0.000 0.451 177 Y N 1.112 121.404 120.300 -0.013 0.000 2.133 177 Y HA -0.159 4.391 4.550 0.000 0.000 0.287 177 Y C 1.921 177.787 175.900 -0.056 0.000 1.134 177 Y CA 0.982 59.065 58.100 -0.029 0.000 1.133 177 Y CB -0.671 37.770 38.460 -0.032 0.000 0.987 177 Y HN -0.131 nan 8.280 nan 0.000 0.502 178 L N 0.199 121.075 121.223 -0.578 0.000 2.187 178 L HA -0.208 4.132 4.340 0.000 0.000 0.213 178 L C 2.003 178.659 176.870 -0.357 0.000 1.100 178 L CA 1.616 56.092 54.840 -0.607 0.000 0.765 178 L CB -0.759 41.119 42.059 -0.301 0.000 0.904 178 L HN 0.379 nan 8.230 nan 0.000 0.437 179 M N -1.508 117.961 119.600 -0.218 0.000 2.561 179 M HA 0.237 4.717 4.480 0.000 0.000 0.238 179 M C 1.507 177.732 176.300 -0.125 0.000 1.131 179 M CA 0.839 56.058 55.300 -0.135 0.000 1.046 179 M CB -0.969 31.586 32.600 -0.075 0.000 1.532 179 M HN 0.372 nan 8.290 nan 0.000 0.497 180 G N 0.760 109.462 108.800 -0.164 0.000 2.148 180 G HA2 -0.250 3.711 3.960 0.000 0.000 0.254 180 G HA3 -0.250 3.711 3.960 0.000 0.000 0.254 180 G C 0.709 175.587 174.900 -0.037 0.000 0.981 180 G CA 0.692 45.730 45.100 -0.103 0.000 0.670 180 G HN 0.556 nan 8.290 nan 0.000 0.528 181 S N -1.537 114.151 115.700 -0.020 0.000 2.557 181 S HA 0.706 5.176 4.470 0.000 0.000 0.223 181 S C 0.408 175.031 174.600 0.039 0.000 0.969 181 S CA 0.761 58.963 58.200 0.004 0.000 0.927 181 S CB 0.508 63.701 63.200 -0.011 0.000 0.806 181 S HN 0.871 nan 8.310 nan 0.000 0.489 182 M N 1.688 121.334 119.600 0.077 0.000 2.603 182 M HA 0.365 4.845 4.480 0.000 0.000 0.275 182 M C -1.426 174.969 176.300 0.159 0.000 1.226 182 M CA -0.310 55.053 55.300 0.106 0.000 0.870 182 M CB 2.060 34.741 32.600 0.136 0.000 1.716 182 M HN 0.215 nan 8.290 nan 0.000 0.482 183 T N -0.789 113.816 114.554 0.086 0.000 2.918 183 T HA 0.552 4.902 4.350 0.000 0.000 0.283 183 T C -2.220 172.437 174.700 -0.072 0.000 1.001 183 T CA -1.465 60.665 62.100 0.050 0.000 1.041 183 T CB 1.077 69.939 68.868 -0.009 0.000 1.028 183 T HN 0.543 nan 8.240 nan 0.000 0.511 184 P HA -0.063 nan 4.420 nan 0.000 0.219 184 P C 1.166 178.319 177.300 -0.246 0.000 1.150 184 P CA 0.964 63.789 63.100 -0.457 0.000 0.814 184 P CB 0.218 31.570 31.700 -0.581 0.000 0.787 185 Q N 0.249 119.919 119.800 -0.217 0.000 2.119 185 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 185 Q C 2.464 178.413 176.000 -0.085 0.000 0.972 185 Q CA 1.920 57.660 55.803 -0.104 0.000 0.847 185 Q CB -0.979 27.761 28.738 0.004 0.000 0.903 185 Q HN 0.203 nan 8.270 nan 0.000 0.433 186 A N 0.005 122.737 122.820 -0.147 0.000 1.898 186 A HA -0.122 4.198 4.320 0.000 0.000 0.216 186 A C 2.284 179.650 177.584 -0.362 0.000 1.181 186 A CA 1.296 53.158 52.037 -0.293 0.000 0.620 186 A CB -0.693 18.152 19.000 -0.258 0.000 0.819 186 A HN 0.213 nan 8.150 nan 0.000 0.442 187 V N -0.154 119.685 119.914 -0.126 0.000 2.261 187 V HA -0.223 3.897 4.120 0.000 0.000 0.246 187 V C 2.440 178.530 176.094 -0.006 0.000 1.047 187 V CA 1.771 64.100 62.300 0.049 0.000 1.015 187 V CB -0.816 31.092 31.823 0.142 0.000 0.642 187 V HN 0.468 nan 8.190 nan 0.000 0.446 188 L N 0.409 121.577 121.223 -0.091 0.000 2.187 188 L HA -0.110 4.230 4.340 0.000 0.000 0.213 188 L C 2.508 179.344 176.870 -0.057 0.000 1.100 188 L CA 2.137 56.892 54.840 -0.140 0.000 0.765 188 L CB -1.510 40.480 42.059 -0.115 0.000 0.904 188 L HN 0.340 nan 8.230 nan 0.000 0.437 189 A N -1.616 121.151 122.820 -0.089 0.000 1.929 189 A HA -0.163 4.157 4.320 0.000 0.000 0.216 189 A C 2.071 179.642 177.584 -0.020 0.000 1.176 189 A CA 1.110 53.088 52.037 -0.099 0.000 0.628 189 A CB -0.609 18.262 19.000 -0.214 0.000 0.816 189 A HN 0.299 nan 8.150 nan 0.000 0.444 190 F N -0.042 119.905 119.950 -0.004 0.000 2.084 190 F HA -0.095 4.432 4.527 0.000 0.000 0.296 190 F C 2.553 178.340 175.800 -0.022 0.000 1.111 190 F CA 0.765 58.762 58.000 -0.005 0.000 1.224 190 F CB -1.130 37.871 39.000 0.001 0.000 0.991 190 F HN 0.008 nan 8.300 nan 0.000 0.471 191 V N 0.449 120.453 119.914 0.149 0.000 2.250 191 V HA -0.380 3.740 4.120 0.000 0.000 0.250 191 V C 2.641 178.752 176.094 0.029 0.000 1.060 191 V CA 2.093 64.412 62.300 0.032 0.000 1.030 191 V CB -1.511 30.258 31.823 -0.091 0.000 0.643 191 V HN 0.368 nan 8.190 nan 0.000 0.445 192 A N -1.000 121.836 122.820 0.027 0.000 2.076 192 A HA -0.133 4.187 4.320 0.000 0.000 0.220 192 A C 2.049 179.662 177.584 0.048 0.000 1.160 192 A CA 1.678 53.735 52.037 0.034 0.000 0.653 192 A CB -0.461 18.559 19.000 0.033 0.000 0.801 192 A HN 0.573 nan 8.150 nan 0.000 0.455 193 L N -0.518 120.751 121.223 0.076 0.000 2.607 193 L HA 0.263 4.603 4.340 0.000 0.000 0.228 193 L C 0.068 176.972 176.870 0.056 0.000 1.123 193 L CA -0.435 54.452 54.840 0.078 0.000 0.890 193 L CB -0.037 42.097 42.059 0.125 0.000 1.103 193 L HN 0.250 nan 8.230 nan 0.000 0.468 194 I N 1.748 122.345 120.570 0.045 0.000 2.752 194 I HA -0.021 4.149 4.170 0.000 0.000 0.289 194 I C -1.820 174.308 176.117 0.018 0.000 1.197 194 I CA -1.387 59.926 61.300 0.021 0.000 1.432 194 I CB 0.194 38.205 38.000 0.018 0.000 1.359 194 I HN -0.140 nan 8.210 nan 0.000 0.571 195 P HA 0.179 nan 4.420 nan 0.000 0.272 195 P C -2.473 174.839 177.300 0.019 0.000 1.230 195 P CA -1.143 61.961 63.100 0.008 0.000 0.788 195 P CB -0.087 31.606 31.700 -0.012 0.000 0.949 196 P HA 0.023 nan 4.420 nan 0.000 0.264 196 P C -0.409 176.914 177.300 0.038 0.000 1.193 196 P CA 0.554 63.671 63.100 0.028 0.000 0.763 196 P CB -0.099 31.617 31.700 0.027 0.000 0.810 197 T N 5.102 119.679 114.554 0.038 0.000 2.750 197 T HA 0.134 4.484 4.350 0.000 0.000 0.286 197 T C 0.678 175.414 174.700 0.060 0.000 0.911 197 T CA -0.115 62.013 62.100 0.046 0.000 1.130 197 T CB -0.487 68.386 68.868 0.010 0.000 0.873 197 T HN 0.184 nan 8.240 nan 0.000 0.536 198 L N 6.665 127.942 121.223 0.091 0.000 2.483 198 L HA 0.228 4.568 4.340 0.000 0.000 0.276 198 L C -1.421 175.525 176.870 0.126 0.000 1.213 198 L CA -1.782 53.124 54.840 0.110 0.000 0.843 198 L CB 0.024 42.167 42.059 0.141 0.000 1.107 198 L HN 0.357 nan 8.230 nan 0.000 0.487 199 P HA 0.051 nan 4.420 nan 0.000 0.272 199 P C 0.507 177.928 177.300 0.203 0.000 1.223 199 P CA 0.264 63.456 63.100 0.154 0.000 0.784 199 P CB 0.925 32.706 31.700 0.135 0.000 0.923 200 G N 1.122 110.091 108.800 0.282 0.000 2.136 200 G HA2 -0.192 3.769 3.960 0.000 0.000 0.242 200 G HA3 -0.192 3.769 3.960 0.000 0.000 0.242 200 G C 0.130 175.238 174.900 0.346 0.000 0.989 200 G CA 0.001 45.270 45.100 0.283 0.000 0.682 200 G HN 0.620 nan 8.290 nan 0.000 0.522 201 T N 2.170 116.939 114.554 0.358 0.000 2.776 201 T HA 0.345 4.695 4.350 0.000 0.000 0.292 201 T C 0.229 175.169 174.700 0.399 0.000 0.921 201 T CA -0.174 62.137 62.100 0.353 0.000 1.038 201 T CB 0.223 69.173 68.868 0.137 0.000 0.910 201 T HN 0.335 nan 8.240 nan 0.000 0.536 202 N N 4.306 123.293 118.700 0.478 0.000 2.437 202 N HA 0.298 5.038 4.740 0.000 0.000 0.259 202 N C -0.675 175.135 175.510 0.499 0.000 0.983 202 N CA -0.482 52.879 53.050 0.518 0.000 0.937 202 N CB 1.322 40.037 38.487 0.380 0.000 1.122 202 N HN 0.410 nan 8.380 nan 0.000 0.499 203 I N 2.550 123.378 120.570 0.430 0.000 2.362 203 I HA 0.289 4.459 4.170 0.000 0.000 0.289 203 I C 0.073 176.426 176.117 0.394 0.000 0.994 203 I CA -0.777 60.727 61.300 0.340 0.000 1.158 203 I CB 1.546 39.623 38.000 0.129 0.000 1.315 203 I HN 0.019 nan 8.210 nan 0.000 0.451 204 V N 7.545 127.671 119.914 0.353 0.000 2.328 204 V HA 0.401 4.521 4.120 0.000 0.000 0.278 204 V C 0.251 176.502 176.094 0.262 0.000 1.021 204 V CA -0.503 61.986 62.300 0.314 0.000 0.838 204 V CB 1.665 33.630 31.823 0.237 0.000 0.999 204 V HN 0.443 nan 8.190 nan 0.000 0.447 205 L N 4.280 125.642 121.223 0.233 0.000 2.322 205 L HA 0.714 5.054 4.340 0.000 0.000 0.279 205 L C 0.950 177.943 176.870 0.205 0.000 1.036 205 L CA -0.363 54.591 54.840 0.190 0.000 0.807 205 L CB 1.463 43.634 42.059 0.186 0.000 1.226 205 L HN 0.688 nan 8.230 nan 0.000 0.433 206 G N 1.209 110.129 108.800 0.200 0.000 2.476 206 G HA2 0.648 4.609 3.960 0.000 0.000 0.286 206 G HA3 0.648 4.609 3.960 0.000 0.000 0.286 206 G C -0.934 174.087 174.900 0.201 0.000 1.177 206 G CA -0.270 45.047 45.100 0.361 0.000 0.870 206 G HN 0.754 nan 8.290 nan 0.000 0.528 207 A N 0.178 123.157 122.820 0.265 0.000 2.414 207 A HA 0.809 5.129 4.320 0.000 0.000 0.306 207 A C -1.379 176.283 177.584 0.129 0.000 1.054 207 A CA -0.557 51.562 52.037 0.136 0.000 0.724 207 A CB 2.050 21.108 19.000 0.097 0.000 1.267 207 A HN 1.360 nan 8.150 nan 0.000 0.418 208 L N 2.225 123.480 121.223 0.054 0.000 2.592 208 L HA 0.616 4.957 4.340 0.000 0.000 0.258 208 L C -2.835 174.064 176.870 0.049 0.000 0.926 208 L CA -0.987 53.868 54.840 0.025 0.000 0.885 208 L CB 2.055 44.049 42.059 -0.109 0.000 1.380 208 L HN 0.495 nan 8.230 nan 0.000 0.415 209 P HA 0.155 nan 4.420 nan 0.000 0.267 209 P C 0.260 177.610 177.300 0.084 0.000 1.200 209 P CA 0.003 63.137 63.100 0.058 0.000 0.772 209 P CB 0.657 32.383 31.700 0.043 0.000 0.855 210 E N 1.787 122.030 120.200 0.071 0.000 2.058 210 E HA -0.279 4.071 4.350 0.000 0.000 0.194 210 E C 1.333 177.969 176.600 0.060 0.000 0.997 210 E CA 1.648 58.090 56.400 0.070 0.000 0.801 210 E CB -0.099 29.620 29.700 0.031 0.000 0.746 210 E HN 0.577 nan 8.360 nan 0.000 0.450 211 D N 0.195 120.620 120.400 0.043 0.000 2.104 211 D HA -0.245 4.395 4.640 0.000 0.000 0.194 211 D C 2.099 178.427 176.300 0.048 0.000 0.994 211 D CA 1.158 55.178 54.000 0.033 0.000 0.830 211 D CB -0.532 40.283 40.800 0.024 0.000 0.959 211 D HN 0.018 nan 8.370 nan 0.000 0.452 212 R N 0.062 120.597 120.500 0.058 0.000 2.081 212 R HA -0.130 4.210 4.340 0.000 0.000 0.235 212 R C 2.537 178.896 176.300 0.100 0.000 1.131 212 R CA 1.894 58.031 56.100 0.061 0.000 0.960 212 R CB -1.208 29.121 30.300 0.048 0.000 0.856 212 R HN 0.550 nan 8.270 nan 0.000 0.436 213 H N -0.853 118.212 119.070 -0.009 0.000 2.353 213 H HA -0.064 4.493 4.556 0.000 0.000 0.300 213 H C 1.880 177.186 175.328 -0.036 0.000 1.090 213 H CA 1.697 57.727 56.048 -0.030 0.000 1.327 213 H CB 0.038 29.774 29.762 -0.044 0.000 1.383 213 H HN 0.199 nan 8.280 nan 0.000 0.508 214 I N 0.751 121.371 120.570 0.083 0.000 2.226 214 I HA -0.269 3.901 4.170 0.000 0.000 0.245 214 I C 1.873 178.005 176.117 0.024 0.000 1.100 214 I CA 1.275 62.573 61.300 -0.003 0.000 1.374 214 I CB -0.157 37.835 38.000 -0.015 0.000 1.057 214 I HN 0.360 nan 8.210 nan 0.000 0.413 215 D N 0.366 120.790 120.400 0.040 0.000 2.144 215 D HA -0.125 4.515 4.640 0.000 0.000 0.200 215 D C 2.284 178.608 176.300 0.042 0.000 0.978 215 D CA 0.870 54.890 54.000 0.033 0.000 0.833 215 D CB -0.234 40.584 40.800 0.030 0.000 0.961 215 D HN 0.244 nan 8.370 nan 0.000 0.470 216 R N 0.453 120.991 120.500 0.064 0.000 2.080 216 R HA -0.068 4.273 4.340 0.000 0.000 0.236 216 R C 2.551 178.890 176.300 0.065 0.000 1.137 216 R CA 0.630 56.767 56.100 0.063 0.000 0.943 216 R CB -0.562 29.779 30.300 0.069 0.000 0.846 216 R HN 0.201 nan 8.270 nan 0.000 0.431 217 L N 0.222 121.496 121.223 0.085 0.000 2.043 217 L HA -0.192 4.148 4.340 0.000 0.000 0.212 217 L C 2.339 179.226 176.870 0.028 0.000 1.075 217 L CA 1.353 56.224 54.840 0.052 0.000 0.752 217 L CB -0.533 41.522 42.059 -0.006 0.000 0.891 217 L HN 0.295 nan 8.230 nan 0.000 0.432 218 A N -0.672 122.160 122.820 0.021 0.000 2.245 218 A HA -0.202 4.118 4.320 0.000 0.000 0.217 218 A C 1.882 179.473 177.584 0.013 0.000 1.171 218 A CA 1.583 53.627 52.037 0.012 0.000 0.688 218 A CB -0.228 18.779 19.000 0.012 0.000 0.781 218 A HN 0.492 nan 8.150 nan 0.000 0.479 219 K N -1.702 118.710 120.400 0.020 0.000 2.831 219 K HA 0.223 4.543 4.320 0.000 0.000 0.251 219 K C -0.006 176.606 176.600 0.020 0.000 1.221 219 K CA -0.832 55.465 56.287 0.017 0.000 0.976 219 K CB -0.094 32.419 32.500 0.021 0.000 1.745 219 K HN -0.046 nan 8.250 nan 0.000 0.414 220 R N 3.567 124.084 120.500 0.030 0.000 4.776 220 R HA -0.114 4.226 4.340 0.000 0.000 0.170 220 R C -0.793 175.527 176.300 0.034 0.000 0.329 220 R CA 0.660 56.782 56.100 0.037 0.000 0.928 220 R CB -1.722 28.607 30.300 0.049 0.000 0.921 220 R HN 0.345 nan 8.270 nan 0.000 0.273 221 Q N 1.446 121.256 119.800 0.018 0.000 2.281 221 Q HA 0.141 4.481 4.340 0.000 0.000 0.267 221 Q C 0.183 176.185 176.000 0.005 0.000 1.053 221 Q CA 0.158 55.961 55.803 -0.001 0.000 0.905 221 Q CB 0.653 29.388 28.738 -0.006 0.000 1.195 221 Q HN 0.091 nan 8.270 nan 0.000 0.398 222 R N 4.330 124.819 120.500 -0.019 0.000 2.460 222 R HA 0.412 4.752 4.340 0.000 0.000 0.303 222 R C -2.490 173.786 176.300 -0.040 0.000 0.968 222 R CA -2.380 53.716 56.100 -0.006 0.000 0.889 222 R CB 0.786 31.077 30.300 -0.014 0.000 1.123 222 R HN 0.407 nan 8.270 nan 0.000 0.455 223 P HA 0.092 nan 4.420 nan 0.000 0.264 223 P C 0.134 177.424 177.300 -0.017 0.000 1.229 223 P CA 0.792 63.889 63.100 -0.006 0.000 0.780 223 P CB 0.736 32.451 31.700 0.024 0.000 0.808 224 G N 2.745 111.517 108.800 -0.047 0.000 2.254 224 G HA2 -0.231 3.729 3.960 0.000 0.000 0.225 224 G HA3 -0.231 3.729 3.960 0.000 0.000 0.225 224 G C 0.163 174.989 174.900 -0.122 0.000 1.003 224 G CA -0.072 45.005 45.100 -0.038 0.000 0.622 224 G HN 0.639 nan 8.290 nan 0.000 0.507 225 E N 1.737 121.761 120.200 -0.294 0.000 2.417 225 E HA 0.366 4.716 4.350 0.000 0.000 0.261 225 E C 0.719 177.019 176.600 -0.501 0.000 1.000 225 E CA -0.281 55.638 56.400 -0.800 0.000 0.919 225 E CB 0.162 29.469 29.700 -0.654 0.000 0.955 225 E HN 0.640 nan 8.360 nan 0.000 0.455 226 R N 4.222 124.437 120.500 -0.475 0.000 2.439 226 R HA 0.294 4.634 4.340 0.000 0.000 0.310 226 R C -0.781 175.484 176.300 -0.059 0.000 0.955 226 R CA -1.069 54.938 56.100 -0.155 0.000 0.853 226 R CB 0.791 31.055 30.300 -0.059 0.000 1.171 226 R HN 0.375 nan 8.270 nan 0.000 0.449 227 L N 3.502 124.702 121.223 -0.038 0.000 2.825 227 L HA -0.004 4.336 4.340 0.000 0.000 0.278 227 L C -0.669 176.252 176.870 0.085 0.000 1.125 227 L CA 1.132 55.987 54.840 0.026 0.000 1.023 227 L CB -0.427 41.637 42.059 0.007 0.000 1.377 227 L HN 0.703 nan 8.230 nan 0.000 0.471 228 D N 4.303 124.793 120.400 0.149 0.000 2.453 228 D HA 0.158 4.799 4.640 0.000 0.000 0.238 228 D C 0.925 177.284 176.300 0.098 0.000 1.088 228 D CA -0.336 53.752 54.000 0.146 0.000 0.854 228 D CB 0.835 41.765 40.800 0.217 0.000 1.076 228 D HN 0.521 nan 8.370 nan 0.000 0.533 229 L N 2.601 123.848 121.223 0.042 0.000 2.217 229 L HA -0.005 4.335 4.340 0.000 0.000 0.211 229 L C 2.370 179.235 176.870 -0.009 0.000 1.107 229 L CA 0.815 55.652 54.840 -0.005 0.000 0.783 229 L CB -0.139 41.910 42.059 -0.016 0.000 0.919 229 L HN 0.420 nan 8.230 nan 0.000 0.442 230 A N -0.126 122.699 122.820 0.008 0.000 1.933 230 A HA -0.253 4.067 4.320 0.000 0.000 0.218 230 A C 2.216 179.799 177.584 -0.001 0.000 1.175 230 A CA 1.839 53.872 52.037 -0.007 0.000 0.628 230 A CB -0.389 18.606 19.000 -0.008 0.000 0.814 230 A HN 0.367 nan 8.150 nan 0.000 0.444 231 M N -0.540 119.083 119.600 0.038 0.000 2.319 231 M HA 0.099 4.579 4.480 0.000 0.000 0.265 231 M C 1.748 178.092 176.300 0.073 0.000 1.068 231 M CA 1.133 56.474 55.300 0.069 0.000 1.118 231 M CB -0.537 32.142 32.600 0.133 0.000 1.395 231 M HN 0.397 nan 8.290 nan 0.000 0.435 232 L N -0.308 120.927 121.223 0.020 0.000 1.994 232 L HA -0.144 4.196 4.340 0.000 0.000 0.208 232 L C 2.283 179.093 176.870 -0.100 0.000 1.071 232 L CA 1.789 56.565 54.840 -0.107 0.000 0.745 232 L CB -0.815 41.104 42.059 -0.233 0.000 0.892 232 L HN 0.414 nan 8.230 nan 0.000 0.431 233 A N -0.234 122.542 122.820 -0.074 0.000 1.908 233 A HA -0.221 4.099 4.320 0.000 0.000 0.218 233 A C 2.432 179.995 177.584 -0.036 0.000 1.181 233 A CA 1.865 53.870 52.037 -0.053 0.000 0.627 233 A CB -0.837 18.135 19.000 -0.046 0.000 0.818 233 A HN 0.582 nan 8.150 nan 0.000 0.445 234 A N -0.304 122.495 122.820 -0.036 0.000 1.865 234 A HA -0.145 4.175 4.320 0.000 0.000 0.217 234 A C 2.106 179.667 177.584 -0.038 0.000 1.191 234 A CA 1.872 53.882 52.037 -0.046 0.000 0.623 234 A CB -0.662 18.308 19.000 -0.051 0.000 0.826 234 A HN 0.627 nan 8.150 nan 0.000 0.444 235 I N -0.132 120.429 120.570 -0.015 0.000 2.361 235 I HA -0.198 3.972 4.170 0.000 0.000 0.251 235 I C 2.420 178.596 176.117 0.100 0.000 1.133 235 I CA 1.335 62.631 61.300 -0.006 0.000 1.413 235 I CB -0.345 37.669 38.000 0.024 0.000 1.073 235 I HN 0.276 nan 8.210 nan 0.000 0.424 236 R N -0.374 120.162 120.500 0.060 0.000 2.066 236 R HA -0.121 4.219 4.340 0.000 0.000 0.232 236 R C 2.485 178.834 176.300 0.081 0.000 1.131 236 R CA 1.419 57.574 56.100 0.092 0.000 0.955 236 R CB -0.529 29.800 30.300 0.049 0.000 0.851 236 R HN 0.321 nan 8.270 nan 0.000 0.432 237 R N 0.976 121.489 120.500 0.023 0.000 2.081 237 R HA -0.106 4.234 4.340 0.000 0.000 0.235 237 R C 2.080 178.368 176.300 -0.020 0.000 1.131 237 R CA 1.303 57.402 56.100 -0.003 0.000 0.960 237 R CB -0.187 30.093 30.300 -0.033 0.000 0.856 237 R HN 0.050 nan 8.270 nan 0.000 0.436 238 V N 0.381 120.264 119.914 -0.052 0.000 2.332 238 V HA -0.274 3.846 4.120 0.000 0.000 0.248 238 V C 1.875 177.864 176.094 -0.175 0.000 1.055 238 V CA 1.818 64.033 62.300 -0.141 0.000 1.038 238 V CB -0.629 31.061 31.823 -0.220 0.000 0.651 238 V HN 0.367 nan 8.190 nan 0.000 0.450 239 Y N 1.005 121.268 120.300 -0.062 0.000 2.373 239 Y HA -0.003 4.547 4.550 0.000 0.000 0.293 239 Y C 2.405 178.297 175.900 -0.014 0.000 1.129 239 Y CA 1.241 59.321 58.100 -0.034 0.000 1.226 239 Y CB -0.808 37.643 38.460 -0.015 0.000 1.000 239 Y HN 0.264 nan 8.280 nan 0.000 0.549 240 G N -0.221 108.642 108.800 0.106 0.000 2.404 240 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 240 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 240 G C 1.633 176.545 174.900 0.020 0.000 1.174 240 G CA 0.846 45.985 45.100 0.065 0.000 0.780 240 G HN 0.331 nan 8.290 nan 0.000 0.537 241 L N -0.086 121.124 121.223 -0.022 0.000 2.042 241 L HA -0.072 4.268 4.340 0.000 0.000 0.210 241 L C 2.700 179.526 176.870 -0.073 0.000 1.076 241 L CA 0.620 55.426 54.840 -0.057 0.000 0.749 241 L CB -0.582 41.422 42.059 -0.091 0.000 0.893 241 L HN 0.232 nan 8.230 nan 0.000 0.432 242 L N 0.558 121.728 121.223 -0.088 0.000 1.990 242 L HA -0.210 4.130 4.340 0.000 0.000 0.213 242 L C 2.679 179.530 176.870 -0.032 0.000 1.072 242 L CA 2.190 56.973 54.840 -0.095 0.000 0.755 242 L CB -0.860 41.120 42.059 -0.132 0.000 0.889 242 L HN 0.158 nan 8.230 nan 0.000 0.432 243 A N -0.433 122.398 122.820 0.019 0.000 1.883 243 A HA -0.250 4.070 4.320 0.000 0.000 0.217 243 A C 2.127 179.728 177.584 0.028 0.000 1.186 243 A CA 1.985 54.043 52.037 0.034 0.000 0.624 243 A CB -0.909 18.127 19.000 0.061 0.000 0.822 243 A HN 0.637 nan 8.150 nan 0.000 0.444 244 N N -0.177 118.540 118.700 0.028 0.000 2.069 244 N HA -0.115 4.625 4.740 0.000 0.000 0.191 244 N C 1.804 177.360 175.510 0.077 0.000 1.031 244 N CA 2.024 55.105 53.050 0.051 0.000 0.852 244 N CB -0.949 37.556 38.487 0.031 0.000 1.018 244 N HN 0.542 nan 8.380 nan 0.000 0.423 245 T N 1.089 115.652 114.554 0.015 0.000 2.652 245 T HA -0.082 4.268 4.350 0.000 0.000 0.267 245 T C 2.182 176.946 174.700 0.106 0.000 1.039 245 T CA 1.160 63.273 62.100 0.022 0.000 1.153 245 T CB -0.581 68.191 68.868 -0.161 0.000 0.863 245 T HN -0.025 nan 8.240 nan 0.000 0.428 246 V N 1.551 121.487 119.914 0.036 0.000 2.324 246 V HA -0.229 3.891 4.120 0.000 0.000 0.250 246 V C 2.667 178.795 176.094 0.056 0.000 1.060 246 V CA 1.888 64.204 62.300 0.025 0.000 1.042 246 V CB -0.645 31.165 31.823 -0.023 0.000 0.650 246 V HN 0.388 nan 8.190 nan 0.000 0.450 247 R N -1.093 119.452 120.500 0.076 0.000 2.055 247 R HA -0.170 4.170 4.340 0.000 0.000 0.226 247 R C 2.466 178.846 176.300 0.134 0.000 1.135 247 R CA 1.842 57.990 56.100 0.080 0.000 0.959 247 R CB -0.529 29.816 30.300 0.074 0.000 0.854 247 R HN 0.585 nan 8.270 nan 0.000 0.431 248 Y N 1.648 121.987 120.300 0.065 0.000 2.102 248 Y HA -0.280 4.271 4.550 0.000 0.000 0.280 248 Y C 1.952 177.918 175.900 0.111 0.000 1.178 248 Y CA 1.967 60.127 58.100 0.100 0.000 1.146 248 Y CB -0.483 38.066 38.460 0.147 0.000 0.968 248 Y HN 0.067 nan 8.280 nan 0.000 0.504 249 L N 0.034 121.373 121.223 0.192 0.000 2.046 249 L HA -0.276 4.064 4.340 0.000 0.000 0.208 249 L C 2.541 179.407 176.870 -0.006 0.000 1.077 249 L CA 1.881 56.771 54.840 0.083 0.000 0.747 249 L CB -0.599 41.571 42.059 0.184 0.000 0.896 249 L HN 0.342 nan 8.230 nan 0.000 0.432 250 Q N -1.337 118.471 119.800 0.014 0.000 2.297 250 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 250 Q C 1.843 177.830 176.000 -0.021 0.000 0.962 250 Q CA 0.879 56.679 55.803 -0.004 0.000 0.879 250 Q CB -0.028 28.711 28.738 0.000 0.000 0.947 250 Q HN 0.539 nan 8.270 nan 0.000 0.462 251 C N 0.222 119.499 119.300 -0.038 0.000 2.524 251 C HA 0.313 4.773 4.460 0.000 0.000 0.301 251 C C 1.488 176.421 174.990 -0.095 0.000 1.296 251 C CA 0.300 59.291 59.018 -0.046 0.000 1.683 251 C CB -1.089 26.639 27.740 -0.021 0.000 1.764 251 C HN 0.779 nan 8.230 nan 0.000 0.597 252 G N 0.523 109.252 108.800 -0.118 0.000 2.176 252 G HA2 -0.127 3.833 3.960 0.000 0.000 0.253 252 G HA3 -0.127 3.833 3.960 0.000 0.000 0.253 252 G C 0.427 175.181 174.900 -0.243 0.000 0.979 252 G CA -0.011 45.008 45.100 -0.135 0.000 0.641 252 G HN 0.829 nan 8.290 nan 0.000 0.530 253 G N -0.146 108.356 108.800 -0.497 0.000 2.414 253 G HA2 0.443 4.404 3.960 0.000 0.000 0.236 253 G HA3 0.443 4.404 3.960 0.000 0.000 0.236 253 G C 0.108 174.736 174.900 -0.453 0.000 1.293 253 G CA 1.058 45.586 45.100 -0.954 0.000 0.869 253 G HN 1.056 nan 8.290 nan 0.000 0.556 254 S N 2.045 117.640 115.700 -0.176 0.000 2.707 254 S HA 0.311 4.781 4.470 0.000 0.000 0.312 254 S C 0.965 175.623 174.600 0.097 0.000 1.116 254 S CA -0.872 57.309 58.200 -0.031 0.000 1.078 254 S CB 0.310 63.446 63.200 -0.106 0.000 0.997 254 S HN 0.726 nan 8.310 nan 0.000 0.477 255 W N 5.990 127.272 121.300 -0.030 0.000 2.374 255 W HA -0.118 4.542 4.660 0.000 0.000 0.288 255 W C 0.962 177.446 176.519 -0.058 0.000 1.218 255 W CA 0.641 57.865 57.345 -0.200 0.000 1.245 255 W CB -0.501 28.295 29.460 -1.107 0.000 1.126 255 W HN 0.628 nan 8.180 nan 0.000 0.545 256 R N 0.873 120.844 120.500 -0.882 0.000 2.092 256 R HA -0.095 4.245 4.340 0.000 0.000 0.231 256 R C 2.224 178.372 176.300 -0.253 0.000 1.119 256 R CA 1.807 57.424 56.100 -0.805 0.000 0.970 256 R CB -0.436 29.299 30.300 -0.943 0.000 0.864 256 R HN 0.306 nan 8.270 nan 0.000 0.440 257 E N 0.267 120.366 120.200 -0.169 0.000 2.152 257 E HA -0.133 4.217 4.350 0.000 0.000 0.192 257 E C 0.763 177.376 176.600 0.021 0.000 0.983 257 E CA 0.941 57.304 56.400 -0.061 0.000 0.818 257 E CB 0.165 29.832 29.700 -0.055 0.000 0.758 257 E HN 0.291 nan 8.360 nan 0.000 0.467 258 D N -0.646 119.805 120.400 0.084 0.000 2.349 258 D HA -0.069 4.571 4.640 0.000 0.000 0.214 258 D C 1.139 177.534 176.300 0.160 0.000 1.063 258 D CA -0.112 53.956 54.000 0.114 0.000 0.847 258 D CB -0.313 40.588 40.800 0.167 0.000 0.933 258 D HN 0.302 nan 8.370 nan 0.000 0.513 259 W N 2.140 123.467 121.300 0.044 0.000 2.305 259 W HA -0.208 4.452 4.660 0.000 0.000 0.308 259 W C 1.687 178.244 176.519 0.064 0.000 1.226 259 W CA 1.786 59.194 57.345 0.105 0.000 1.253 259 W CB -0.221 29.320 29.460 0.136 0.000 1.146 259 W HN 0.063 nan 8.180 nan 0.000 0.507 260 G N 0.133 108.980 108.800 0.079 0.000 2.559 260 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 260 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 260 G C 1.265 176.116 174.900 -0.081 0.000 1.126 260 G CA 0.348 45.428 45.100 -0.032 0.000 0.778 260 G HN 0.450 nan 8.290 nan 0.000 0.543 261 Q N -0.662 119.095 119.800 -0.072 0.000 2.322 261 Q HA 0.229 4.569 4.340 0.000 0.000 0.203 261 Q C 1.490 177.477 176.000 -0.021 0.000 0.923 261 Q CA -0.215 55.559 55.803 -0.048 0.000 0.949 261 Q CB 0.231 28.901 28.738 -0.113 0.000 1.039 261 Q HN 0.320 nan 8.270 nan 0.000 0.496 262 L N -0.557 120.572 121.223 -0.157 0.000 2.265 262 L HA 0.216 4.557 4.340 0.000 0.000 0.195 262 L C 0.982 177.753 176.870 -0.165 0.000 1.083 262 L CA 1.407 56.136 54.840 -0.184 0.000 0.798 262 L CB -0.201 41.591 42.059 -0.445 0.000 0.989 262 L HN 0.169 nan 8.230 nan 0.000 0.472 278 A N 0.379 123.212 122.820 0.022 0.000 3.150 278 A HA 0.731 5.051 4.320 0.000 0.000 0.328 278 A C 0.405 178.008 177.584 0.030 0.000 1.104 278 A CA 0.413 52.465 52.037 0.026 0.000 0.937 278 A CB -1.052 17.959 19.000 0.019 0.000 1.073 278 A HN 1.469 nan 8.150 nan 0.000 0.497 279 G N 1.420 110.239 108.800 0.033 0.000 2.515 279 G HA2 0.114 4.074 3.960 0.000 0.000 0.686 279 G HA3 0.114 4.074 3.960 0.000 0.000 0.686 279 G C -3.008 171.917 174.900 0.042 0.000 1.274 279 G CA -0.449 44.674 45.100 0.038 0.000 0.874 279 G HN 0.550 nan 8.290 nan 0.000 0.631 280 P HA 0.420 nan 4.420 nan 0.000 0.277 280 P C -0.067 177.276 177.300 0.073 0.000 1.271 280 P CA -0.681 62.451 63.100 0.053 0.000 0.795 280 P CB 0.777 32.509 31.700 0.054 0.000 1.101 281 R N 1.514 122.060 120.500 0.077 0.000 2.449 281 R HA 0.197 4.537 4.340 0.000 0.000 0.296 281 R C -1.750 174.655 176.300 0.175 0.000 1.047 281 R CA -1.046 55.122 56.100 0.113 0.000 1.018 281 R CB -0.219 30.125 30.300 0.074 0.000 0.962 281 R HN 0.390 nan 8.270 nan 0.000 0.428 282 P HA 0.037 nan 4.420 nan 0.000 0.278 282 P C -1.061 176.421 177.300 0.304 0.000 1.266 282 P CA -0.357 62.880 63.100 0.229 0.000 0.807 282 P CB 0.617 32.423 31.700 0.177 0.000 1.094 283 H N 1.082 120.220 119.070 0.113 0.000 2.652 283 H HA 0.088 4.644 4.556 0.000 0.000 0.349 283 H C 1.270 176.576 175.328 -0.036 0.000 1.099 283 H CA -0.003 56.093 56.048 0.079 0.000 1.417 283 H CB 1.006 30.790 29.762 0.036 0.000 1.457 283 H HN 0.403 nan 8.280 nan 0.000 0.568 284 I N 3.620 124.047 120.570 -0.239 0.000 2.399 284 I HA -0.193 3.977 4.170 0.000 0.000 0.254 284 I C 1.860 177.976 176.117 -0.001 0.000 1.146 284 I CA 1.746 62.866 61.300 -0.300 0.000 1.412 284 I CB -0.267 37.625 38.000 -0.181 0.000 1.076 284 I HN 0.747 nan 8.210 nan 0.000 0.432 285 G N -0.498 108.505 108.800 0.338 0.000 2.848 285 G HA2 -0.134 3.826 3.960 0.000 0.000 0.208 285 G HA3 -0.134 3.826 3.960 0.000 0.000 0.208 285 G C 0.866 175.817 174.900 0.084 0.000 1.152 285 G CA 0.381 45.615 45.100 0.223 0.000 0.789 285 G HN 0.381 nan 8.290 nan 0.000 0.531 286 D N -0.016 120.433 120.400 0.082 0.000 2.395 286 D HA 0.111 4.751 4.640 0.000 0.000 0.213 286 D C 1.289 177.576 176.300 -0.020 0.000 1.110 286 D CA 0.308 54.321 54.000 0.022 0.000 0.835 286 D CB 0.833 41.666 40.800 0.055 0.000 0.965 286 D HN 0.396 nan 8.370 nan 0.000 0.505 287 T N -3.155 111.364 114.554 -0.059 0.000 2.927 287 T HA 0.409 4.759 4.350 0.000 0.000 0.286 287 T C 1.455 176.074 174.700 -0.134 0.000 1.040 287 T CA -0.686 61.340 62.100 -0.122 0.000 1.010 287 T CB 1.180 69.917 68.868 -0.218 0.000 1.177 287 T HN -0.177 nan 8.240 nan 0.000 0.546 288 L N -0.359 120.716 121.223 -0.246 0.000 2.265 288 L HA 0.031 4.371 4.340 0.000 0.000 0.215 288 L C 2.040 178.873 176.870 -0.062 0.000 1.117 288 L CA 1.030 55.753 54.840 -0.195 0.000 0.782 288 L CB -0.642 41.282 42.059 -0.225 0.000 0.914 288 L HN 0.594 nan 8.230 nan 0.000 0.441 289 F N -0.746 119.258 119.950 0.090 0.000 2.333 289 F HA -0.194 4.333 4.527 0.000 0.000 0.300 289 F C 2.665 178.574 175.800 0.183 0.000 1.083 289 F CA 1.244 59.351 58.000 0.179 0.000 1.395 289 F CB -1.206 37.865 39.000 0.118 0.000 1.056 289 F HN -0.029 nan 8.300 nan 0.000 0.529 290 T N -0.133 114.518 114.554 0.161 0.000 3.035 290 T HA -0.006 4.344 4.350 0.000 0.000 0.268 290 T C 1.958 176.614 174.700 -0.073 0.000 1.109 290 T CA 0.680 62.795 62.100 0.025 0.000 1.119 290 T CB -0.211 68.644 68.868 -0.021 0.000 0.900 290 T HN 0.184 nan 8.240 nan 0.000 0.503 291 L N -0.594 120.498 121.223 -0.219 0.000 2.313 291 L HA 0.175 4.516 4.340 0.000 0.000 0.214 291 L C 1.076 177.553 176.870 -0.655 0.000 1.119 291 L CA 0.660 55.226 54.840 -0.456 0.000 0.809 291 L CB -0.333 41.313 42.059 -0.689 0.000 0.933 291 L HN 0.237 nan 8.230 nan 0.000 0.449 292 F N -0.509 119.490 119.950 0.080 0.000 2.663 292 F HA 0.147 4.674 4.527 0.000 0.000 0.299 292 F C 1.572 177.518 175.800 0.243 0.000 1.143 292 F CA -0.093 57.944 58.000 0.062 0.000 1.387 292 F CB -0.319 38.680 39.000 -0.002 0.000 1.019 292 F HN -0.143 nan 8.300 nan 0.000 0.523 293 R N 1.080 121.709 120.500 0.216 0.000 2.788 293 R HA 0.329 4.669 4.340 0.000 0.000 0.264 293 R C 0.291 176.658 176.300 0.110 0.000 1.267 293 R CA -0.114 56.094 56.100 0.180 0.000 1.213 293 R CB -0.642 29.617 30.300 -0.069 0.000 1.256 293 R HN 0.170 nan 8.270 nan 0.000 0.556 294 A N 1.102 123.976 122.820 0.091 0.000 2.363 294 A HA 0.376 4.696 4.320 0.000 0.000 0.270 294 A C -1.565 176.045 177.584 0.043 0.000 1.121 294 A CA -1.287 50.776 52.037 0.045 0.000 0.800 294 A CB 0.665 19.659 19.000 -0.010 0.000 1.052 294 A HN -0.018 nan 8.150 nan 0.000 0.493 295 P HA -0.136 nan 4.420 nan 0.000 0.221 295 P C 0.742 178.072 177.300 0.049 0.000 1.145 295 P CA 1.318 64.444 63.100 0.043 0.000 0.795 295 P CB 0.263 31.984 31.700 0.035 0.000 0.775 296 E N -0.679 119.535 120.200 0.024 0.000 2.150 296 E HA -0.066 4.284 4.350 0.000 0.000 0.193 296 E C 1.481 178.099 176.600 0.030 0.000 0.985 296 E CA 0.864 57.276 56.400 0.020 0.000 0.814 296 E CB -0.580 29.095 29.700 -0.041 0.000 0.752 296 E HN 0.279 nan 8.360 nan 0.000 0.466 297 L N 0.462 121.642 121.223 -0.071 0.000 2.607 297 L HA 0.213 4.553 4.340 0.000 0.000 0.228 297 L C 0.053 177.021 176.870 0.162 0.000 1.123 297 L CA -0.193 54.577 54.840 -0.117 0.000 0.890 297 L CB -0.024 41.785 42.059 -0.417 0.000 1.103 297 L HN 0.013 nan 8.230 nan 0.000 0.468 298 L N 0.636 121.898 121.223 0.065 0.000 2.295 298 L HA 0.576 4.916 4.340 0.000 0.000 0.285 298 L C 0.548 177.171 176.870 -0.412 0.000 1.035 298 L CA -0.502 54.273 54.840 -0.107 0.000 0.806 298 L CB 1.505 43.565 42.059 0.001 0.000 1.214 298 L HN -0.017 nan 8.230 nan 0.000 0.426 299 A N 4.480 126.829 122.820 -0.786 0.000 2.366 299 A HA 0.385 4.705 4.320 0.000 0.000 0.249 299 A C -1.618 175.795 177.584 -0.284 0.000 1.084 299 A CA -1.100 50.396 52.037 -0.903 0.000 0.794 299 A CB 0.064 18.605 19.000 -0.765 0.000 1.034 299 A HN 0.629 nan 8.150 nan 0.000 0.491 300 P HA -0.197 nan 4.420 nan 0.000 0.217 300 P C 1.261 178.537 177.300 -0.041 0.000 1.148 300 P CA 1.613 64.691 63.100 -0.036 0.000 0.828 300 P CB 0.000 31.706 31.700 0.010 0.000 0.783 301 N N -0.784 117.880 118.700 -0.060 0.000 2.453 301 N HA -0.096 4.645 4.740 0.000 0.000 0.183 301 N C 1.384 176.877 175.510 -0.028 0.000 1.041 301 N CA 1.912 54.939 53.050 -0.038 0.000 0.900 301 N CB -0.631 37.831 38.487 -0.041 0.000 0.961 301 N HN 0.237 nan 8.380 nan 0.000 0.443 302 G N -0.517 108.257 108.800 -0.044 0.000 2.253 302 G HA2 -0.182 3.778 3.960 0.000 0.000 0.209 302 G HA3 -0.182 3.778 3.960 0.000 0.000 0.209 302 G C -0.566 174.364 174.900 0.050 0.000 0.997 302 G CA 0.187 45.289 45.100 0.003 0.000 0.640 302 G HN 0.498 nan 8.290 nan 0.000 0.496 303 D N 0.351 120.752 120.400 0.002 0.000 2.387 303 D HA 0.620 5.260 4.640 0.000 0.000 0.255 303 D C 0.972 177.215 176.300 -0.095 0.000 1.081 303 D CA -0.590 53.431 54.000 0.035 0.000 0.994 303 D CB 0.903 41.690 40.800 -0.022 0.000 1.127 303 D HN 0.246 nan 8.370 nan 0.000 0.513 304 L N 0.932 122.087 121.223 -0.114 0.000 2.461 304 L HA 0.042 4.382 4.340 0.000 0.000 0.272 304 L C 0.123 176.920 176.870 -0.122 0.000 1.197 304 L CA -0.148 54.630 54.840 -0.104 0.000 0.836 304 L CB 0.031 41.981 42.059 -0.182 0.000 1.105 304 L HN 0.244 nan 8.230 nan 0.000 0.477 305 Y N 1.596 121.913 120.300 0.029 0.000 2.457 305 Y HA -0.063 4.487 4.550 0.000 0.000 0.341 305 Y C 1.418 177.113 175.900 -0.341 0.000 1.240 305 Y CA 0.165 58.184 58.100 -0.135 0.000 1.437 305 Y CB 0.240 38.619 38.460 -0.136 0.000 1.328 305 Y HN 0.529 nan 8.280 nan 0.000 0.588 306 N N 0.058 118.531 118.700 -0.378 0.000 2.272 306 N HA -0.179 4.561 4.740 0.000 0.000 0.185 306 N C 1.607 176.365 175.510 -1.253 0.000 1.014 306 N CA 1.437 53.932 53.050 -0.924 0.000 0.870 306 N CB -0.272 37.503 38.487 -1.188 0.000 0.975 306 N HN 0.505 nan 8.380 nan 0.000 0.433 307 V N -0.774 118.599 119.914 -0.901 0.000 2.287 307 V HA -0.231 3.889 4.120 0.000 0.000 0.248 307 V C 1.608 177.445 176.094 -0.429 0.000 1.053 307 V CA 1.577 63.486 62.300 -0.653 0.000 1.027 307 V CB -1.044 30.322 31.823 -0.762 0.000 0.646 307 V HN 0.096 nan 8.190 nan 0.000 0.447 308 F N 1.630 121.472 119.950 -0.180 0.000 2.206 308 F HA 0.187 4.714 4.527 0.000 0.000 0.298 308 F C 2.654 178.335 175.800 -0.199 0.000 1.090 308 F CA 0.763 58.665 58.000 -0.164 0.000 1.323 308 F CB -1.415 37.514 39.000 -0.118 0.000 1.028 308 F HN 0.133 nan 8.300 nan 0.000 0.492 309 A N -0.094 122.690 122.820 -0.060 0.000 1.902 309 A HA -0.185 4.135 4.320 0.000 0.000 0.217 309 A C 2.006 179.724 177.584 0.224 0.000 1.181 309 A CA 1.484 53.554 52.037 0.055 0.000 0.623 309 A CB -1.291 17.695 19.000 -0.023 0.000 0.818 309 A HN 0.470 nan 8.150 nan 0.000 0.443 310 W N -0.400 120.947 121.300 0.079 0.000 2.392 310 W HA 0.036 4.696 4.660 0.000 0.000 0.279 310 W C 2.671 179.206 176.519 0.027 0.000 1.225 310 W CA 0.533 57.913 57.345 0.057 0.000 1.233 310 W CB -1.130 28.329 29.460 -0.001 0.000 1.122 310 W HN 0.471 nan 8.180 nan 0.000 0.561 311 A N 0.021 122.940 122.820 0.167 0.000 1.929 311 A HA -0.089 4.231 4.320 0.000 0.000 0.216 311 A C 2.118 179.671 177.584 -0.052 0.000 1.176 311 A CA 1.082 53.142 52.037 0.038 0.000 0.628 311 A CB -0.913 18.075 19.000 -0.022 0.000 0.816 311 A HN 0.201 nan 8.150 nan 0.000 0.444 312 L N -0.421 120.711 121.223 -0.153 0.000 2.201 312 L HA -0.164 4.177 4.340 0.000 0.000 0.212 312 L C 1.726 178.603 176.870 0.013 0.000 1.105 312 L CA 1.085 55.734 54.840 -0.317 0.000 0.775 312 L CB -0.535 40.894 42.059 -1.049 0.000 0.913 312 L HN 0.286 nan 8.230 nan 0.000 0.440 313 D N -0.424 120.146 120.400 0.283 0.000 2.178 313 D HA -0.122 4.519 4.640 0.000 0.000 0.202 313 D C 2.294 178.731 176.300 0.228 0.000 0.974 313 D CA 0.943 55.184 54.000 0.402 0.000 0.841 313 D CB 0.041 41.052 40.800 0.352 0.000 0.953 313 D HN 0.111 nan 8.370 nan 0.000 0.478 314 V N 0.891 120.892 119.914 0.145 0.000 2.379 314 V HA -0.173 3.947 4.120 0.000 0.000 0.245 314 V C 2.391 178.527 176.094 0.071 0.000 1.044 314 V CA 0.824 63.176 62.300 0.086 0.000 1.036 314 V CB -0.354 31.501 31.823 0.053 0.000 0.664 314 V HN 0.139 nan 8.190 nan 0.000 0.453 315 L N 1.095 122.351 121.223 0.054 0.000 2.017 315 L HA -0.076 4.264 4.340 0.000 0.000 0.208 315 L C 2.487 179.411 176.870 0.089 0.000 1.073 315 L CA 2.413 57.262 54.840 0.014 0.000 0.745 315 L CB -1.033 40.980 42.059 -0.077 0.000 0.894 315 L HN 0.226 nan 8.230 nan 0.000 0.432 316 A N -0.822 122.153 122.820 0.257 0.000 1.933 316 A HA -0.261 4.060 4.320 0.000 0.000 0.218 316 A C 2.473 180.172 177.584 0.191 0.000 1.175 316 A CA 1.996 54.243 52.037 0.350 0.000 0.628 316 A CB -0.609 18.715 19.000 0.541 0.000 0.814 316 A HN 0.498 nan 8.150 nan 0.000 0.444 317 K N -0.812 119.677 120.400 0.149 0.000 2.057 317 K HA -0.122 4.198 4.320 0.000 0.000 0.206 317 K C 2.197 178.829 176.600 0.053 0.000 1.050 317 K CA 0.888 57.230 56.287 0.091 0.000 0.935 317 K CB -0.110 32.437 32.500 0.079 0.000 0.715 317 K HN 0.292 nan 8.250 nan 0.000 0.439 318 R N 0.575 121.101 120.500 0.043 0.000 2.075 318 R HA -0.048 4.292 4.340 0.000 0.000 0.232 318 R C 2.240 178.532 176.300 -0.013 0.000 1.126 318 R CA 0.953 57.062 56.100 0.015 0.000 0.963 318 R CB -0.443 29.864 30.300 0.011 0.000 0.858 318 R HN 0.298 nan 8.270 nan 0.000 0.435 319 L N -0.157 121.061 121.223 -0.009 0.000 2.509 319 L HA 0.131 4.471 4.340 0.000 0.000 0.222 319 L C 2.472 179.323 176.870 -0.031 0.000 1.123 319 L CA 0.267 55.084 54.840 -0.037 0.000 0.856 319 L CB -0.263 41.771 42.059 -0.041 0.000 0.985 319 L HN 0.056 nan 8.230 nan 0.000 0.456 320 R N 0.530 121.031 120.500 0.002 0.000 2.148 320 R HA -0.094 4.247 4.340 0.000 0.000 0.227 320 R C 1.986 178.250 176.300 -0.060 0.000 1.103 320 R CA 1.492 57.592 56.100 0.000 0.000 0.983 320 R CB 0.125 30.445 30.300 0.034 0.000 0.874 320 R HN 0.380 nan 8.270 nan 0.000 0.451 321 S N -1.209 114.436 115.700 -0.090 0.000 2.554 321 S HA 0.234 4.704 4.470 0.000 0.000 0.226 321 S C 0.513 174.914 174.600 -0.332 0.000 0.980 321 S CA -0.465 57.638 58.200 -0.163 0.000 0.939 321 S CB 0.278 63.430 63.200 -0.080 0.000 0.832 321 S HN 0.045 nan 8.310 nan 0.000 0.486 322 M N 2.243 121.677 119.600 -0.276 0.000 2.274 322 M HA 0.303 4.784 4.480 0.000 0.000 0.344 322 M C -0.744 175.339 176.300 -0.361 0.000 1.161 322 M CA -0.069 55.060 55.300 -0.286 0.000 1.126 322 M CB 0.516 33.004 32.600 -0.187 0.000 1.522 322 M HN 0.244 nan 8.290 nan 0.000 0.461 323 H N 1.150 120.212 119.070 -0.014 0.000 2.690 323 H HA 0.405 4.961 4.556 0.000 0.000 0.280 323 H C -0.910 174.255 175.328 -0.271 0.000 1.138 323 H CA -0.608 55.366 56.048 -0.123 0.000 1.241 323 H CB 0.469 30.289 29.762 0.096 0.000 1.394 323 H HN 0.311 nan 8.280 nan 0.000 0.489 324 V N 4.505 124.222 119.914 -0.328 0.000 2.509 324 V HA 0.279 4.400 4.120 0.000 0.000 0.284 324 V C -0.283 175.468 176.094 -0.571 0.000 1.047 324 V CA -0.333 61.820 62.300 -0.245 0.000 0.952 324 V CB 0.344 32.102 31.823 -0.110 0.000 0.988 324 V HN 0.517 nan 8.190 nan 0.000 0.469 325 F N 3.623 123.633 119.950 0.101 0.000 2.576 325 F HA 0.636 5.163 4.527 0.000 0.000 0.313 325 F C -0.186 175.660 175.800 0.076 0.000 1.078 325 F CA -0.900 57.148 58.000 0.080 0.000 0.921 325 F CB 1.718 40.762 39.000 0.073 0.000 1.232 325 F HN 0.146 nan 8.300 nan 0.000 0.459 326 I N 3.572 124.280 120.570 0.230 0.000 2.404 326 I HA 0.405 4.575 4.170 0.000 0.000 0.293 326 I C -1.087 175.091 176.117 0.103 0.000 0.992 326 I CA -0.729 60.661 61.300 0.150 0.000 1.149 326 I CB 1.718 39.780 38.000 0.104 0.000 1.315 326 I HN 0.385 nan 8.210 nan 0.000 0.446 327 L N 6.101 127.362 121.223 0.063 0.000 2.356 327 L HA 0.497 4.838 4.340 0.000 0.000 0.277 327 L C -0.543 176.236 176.870 -0.152 0.000 0.996 327 L CA -0.205 54.583 54.840 -0.086 0.000 0.822 327 L CB 1.531 43.480 42.059 -0.184 0.000 1.256 327 L HN 0.428 nan 8.230 nan 0.000 0.413 328 D N 2.922 123.219 120.400 -0.172 0.000 2.312 328 D HA 0.099 4.740 4.640 0.000 0.000 0.252 328 D C -0.116 176.030 176.300 -0.256 0.000 1.150 328 D CA 0.427 54.358 54.000 -0.116 0.000 0.870 328 D CB 0.670 41.431 40.800 -0.065 0.000 1.153 328 D HN 0.524 nan 8.370 nan 0.000 0.457 329 Y N 1.112 121.394 120.300 -0.030 0.000 2.457 329 Y HA 0.103 4.653 4.550 0.000 0.000 0.263 329 Y C 0.927 176.803 175.900 -0.040 0.000 1.164 329 Y CA -0.288 57.786 58.100 -0.044 0.000 1.274 329 Y CB 0.492 38.904 38.460 -0.079 0.000 1.097 329 Y HN 0.345 nan 8.280 nan 0.000 0.523 330 D N 1.975 122.416 120.400 0.067 0.000 2.801 330 D HA 0.060 4.700 4.640 0.000 0.000 0.232 330 D C -0.163 176.147 176.300 0.016 0.000 1.128 330 D CA 0.209 54.233 54.000 0.041 0.000 1.003 330 D CB -0.511 40.307 40.800 0.031 0.000 1.110 330 D HN 0.526 nan 8.370 nan 0.000 0.477 331 Q N -1.685 118.124 119.800 0.016 0.000 2.832 331 Q HA 0.348 4.688 4.340 0.000 0.000 0.322 331 Q C -0.784 175.221 176.000 0.008 0.000 0.842 331 Q CA -1.071 54.731 55.803 -0.001 0.000 0.780 331 Q CB 0.140 28.861 28.738 -0.029 0.000 1.411 331 Q HN 0.073 nan 8.270 nan 0.000 0.490 332 S N -0.688 115.011 115.700 -0.001 0.000 2.593 332 S HA 0.245 4.715 4.470 0.000 0.000 0.269 332 S C -1.970 172.633 174.600 0.004 0.000 1.334 332 S CA -0.580 57.622 58.200 0.004 0.000 1.015 332 S CB 0.709 63.908 63.200 -0.002 0.000 0.912 332 S HN 0.513 nan 8.310 nan 0.000 0.541 333 P HA -0.121 nan 4.420 nan 0.000 0.215 333 P C 1.657 178.952 177.300 -0.007 0.000 1.157 333 P CA 2.070 65.180 63.100 0.016 0.000 0.874 333 P CB -0.253 31.456 31.700 0.015 0.000 0.790 334 A N -0.381 122.431 122.820 -0.014 0.000 1.940 334 A HA -0.111 4.209 4.320 0.000 0.000 0.219 334 A C 2.484 180.048 177.584 -0.034 0.000 1.176 334 A CA 2.137 54.160 52.037 -0.024 0.000 0.631 334 A CB -1.882 17.106 19.000 -0.021 0.000 0.814 334 A HN 0.285 nan 8.150 nan 0.000 0.446 335 G N -0.744 108.036 108.800 -0.033 0.000 2.433 335 G HA2 -0.282 3.679 3.960 0.000 0.000 0.216 335 G HA3 -0.282 3.679 3.960 0.000 0.000 0.216 335 G C 1.607 176.464 174.900 -0.072 0.000 1.186 335 G CA 1.328 46.400 45.100 -0.046 0.000 0.779 335 G HN 0.529 nan 8.290 nan 0.000 0.543 336 C N 0.080 119.329 119.300 -0.084 0.000 2.413 336 C HA 0.007 4.467 4.460 0.000 0.000 0.277 336 C C 2.808 177.726 174.990 -0.121 0.000 1.265 336 C CA 0.866 59.792 59.018 -0.153 0.000 1.752 336 C CB -0.868 26.786 27.740 -0.143 0.000 1.998 336 C HN 0.498 nan 8.230 nan 0.000 0.489 337 R N 1.226 121.683 120.500 -0.072 0.000 2.070 337 R HA -0.148 4.192 4.340 0.000 0.000 0.233 337 R C 1.595 177.854 176.300 -0.069 0.000 1.137 337 R CA 2.172 58.234 56.100 -0.063 0.000 0.945 337 R CB -0.633 29.637 30.300 -0.050 0.000 0.845 337 R HN 0.473 nan 8.270 nan 0.000 0.430 338 D N 0.197 120.559 120.400 -0.063 0.000 2.183 338 D HA -0.063 4.577 4.640 0.000 0.000 0.203 338 D C 1.709 177.969 176.300 -0.067 0.000 0.969 338 D CA 1.277 55.241 54.000 -0.059 0.000 0.842 338 D CB -0.189 40.583 40.800 -0.048 0.000 0.957 338 D HN 0.367 nan 8.370 nan 0.000 0.484 339 A N 0.710 123.481 122.820 -0.081 0.000 1.930 339 A HA -0.110 4.210 4.320 0.000 0.000 0.217 339 A C 2.120 179.647 177.584 -0.096 0.000 1.175 339 A CA 0.862 52.846 52.037 -0.088 0.000 0.627 339 A CB -0.522 18.411 19.000 -0.113 0.000 0.815 339 A HN 0.239 nan 8.150 nan 0.000 0.443 340 L N -0.760 120.399 121.223 -0.108 0.000 2.072 340 L HA 0.039 4.379 4.340 0.000 0.000 0.205 340 L C 1.998 178.811 176.870 -0.094 0.000 1.079 340 L CA 1.342 56.122 54.840 -0.100 0.000 0.752 340 L CB -0.407 41.599 42.059 -0.089 0.000 0.906 340 L HN 0.324 nan 8.230 nan 0.000 0.436 341 L N -0.281 120.892 121.223 -0.083 0.000 2.353 341 L HA -0.177 4.163 4.340 0.000 0.000 0.220 341 L C 2.204 179.026 176.870 -0.080 0.000 1.133 341 L CA 1.552 56.345 54.840 -0.078 0.000 0.798 341 L CB -0.603 41.416 42.059 -0.066 0.000 0.922 341 L HN 0.533 nan 8.230 nan 0.000 0.445 342 Q N -0.356 119.397 119.800 -0.079 0.000 2.204 342 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 342 Q C 2.188 178.132 176.000 -0.093 0.000 0.946 342 Q CA 1.142 56.902 55.803 -0.072 0.000 0.859 342 Q CB -0.106 28.600 28.738 -0.055 0.000 0.946 342 Q HN 0.493 nan 8.270 nan 0.000 0.474 343 L N -0.227 120.926 121.223 -0.116 0.000 2.083 343 L HA -0.187 4.153 4.340 0.000 0.000 0.209 343 L C 2.227 178.924 176.870 -0.288 0.000 1.083 343 L CA 1.566 56.296 54.840 -0.184 0.000 0.752 343 L CB -0.818 41.121 42.059 -0.200 0.000 0.899 343 L HN 0.240 nan 8.230 nan 0.000 0.433 344 T N -0.553 113.863 114.554 -0.231 0.000 2.592 344 T HA -0.277 4.073 4.350 0.000 0.000 0.267 344 T C 2.120 176.709 174.700 -0.185 0.000 1.060 344 T CA 1.996 63.966 62.100 -0.216 0.000 1.167 344 T CB -0.259 68.526 68.868 -0.138 0.000 0.863 344 T HN 0.336 nan 8.240 nan 0.000 0.431 345 S N 0.671 116.293 115.700 -0.131 0.000 2.393 345 S HA -0.163 4.307 4.470 0.000 0.000 0.235 345 S C 2.037 176.580 174.600 -0.095 0.000 1.061 345 S CA 1.462 59.605 58.200 -0.095 0.000 1.129 345 S CB -0.906 62.253 63.200 -0.068 0.000 1.011 345 S HN 0.695 nan 8.310 nan 0.000 0.436 346 G N 0.720 109.459 108.800 -0.102 0.000 3.234 346 G HA2 0.260 4.220 3.960 0.000 0.000 0.221 346 G HA3 0.260 4.220 3.960 0.000 0.000 0.221 346 G C 0.062 174.917 174.900 -0.076 0.000 1.229 346 G CA -0.106 44.958 45.100 -0.059 0.000 0.909 346 G HN 0.338 nan 8.290 nan 0.000 0.510 347 M N 0.785 120.289 119.600 -0.159 0.000 2.264 347 M HA 0.252 4.732 4.480 0.000 0.000 0.352 347 M C -0.081 176.170 176.300 -0.081 0.000 1.173 347 M CA -0.632 54.575 55.300 -0.154 0.000 1.075 347 M CB 2.461 34.903 32.600 -0.264 0.000 1.621 347 M HN -0.244 nan 8.290 nan 0.000 0.457 348 V N 3.944 123.805 119.914 -0.088 0.000 2.617 348 V HA -0.067 4.053 4.120 0.000 0.000 0.304 348 V C 0.321 176.395 176.094 -0.032 0.000 1.040 348 V CA 0.456 62.693 62.300 -0.105 0.000 1.149 348 V CB 0.121 31.796 31.823 -0.246 0.000 0.914 348 V HN 0.824 nan 8.190 nan 0.000 0.487 349 Q N 2.174 121.951 119.800 -0.038 0.000 2.252 349 Q HA 0.743 5.083 4.340 0.000 0.000 0.256 349 Q C -0.082 175.900 176.000 -0.030 0.000 1.020 349 Q CA -0.619 55.162 55.803 -0.036 0.000 0.913 349 Q CB 2.211 30.903 28.738 -0.076 0.000 1.286 349 Q HN 0.937 nan 8.270 nan 0.000 0.480 350 T N -2.378 112.154 114.554 -0.036 0.000 2.894 350 T HA 0.437 4.787 4.350 0.000 0.000 0.309 350 T C -0.871 173.792 174.700 -0.061 0.000 1.208 350 T CA -0.800 61.291 62.100 -0.015 0.000 1.016 350 T CB 0.961 69.878 68.868 0.082 0.000 1.192 350 T HN 0.538 nan 8.240 nan 0.000 0.491 351 H N -0.222 118.881 119.070 0.054 0.000 2.581 351 H HA 0.592 5.148 4.556 0.000 0.000 0.369 351 H C 0.738 176.104 175.328 0.063 0.000 1.351 351 H CA 0.175 56.253 56.048 0.049 0.000 1.434 351 H CB 0.779 30.567 29.762 0.043 0.000 1.558 351 H HN 0.726 nan 8.280 nan 0.000 0.608 352 V N -1.597 118.443 119.914 0.211 0.000 2.994 352 V HA 0.276 4.396 4.120 0.000 0.000 0.318 352 V C 1.043 177.226 176.094 0.148 0.000 1.085 352 V CA -0.292 62.106 62.300 0.163 0.000 0.998 352 V CB 1.616 33.521 31.823 0.135 0.000 1.063 352 V HN 1.019 nan 8.190 nan 0.000 0.447 353 T N -1.475 113.157 114.554 0.130 0.000 3.067 353 T HA 0.162 4.512 4.350 0.000 0.000 0.261 353 T C 0.702 175.439 174.700 0.061 0.000 1.110 353 T CA 0.823 62.968 62.100 0.075 0.000 1.113 353 T CB -0.310 68.581 68.868 0.038 0.000 0.917 353 T HN 0.835 nan 8.240 nan 0.000 0.499 354 T N 1.484 116.094 114.554 0.094 0.000 2.896 354 T HA 0.452 4.802 4.350 0.000 0.000 0.297 354 T C -2.353 172.399 174.700 0.086 0.000 1.108 354 T CA -1.338 60.808 62.100 0.077 0.000 1.004 354 T CB 2.292 71.212 68.868 0.087 0.000 1.159 354 T HN -0.281 nan 8.240 nan 0.000 0.499 355 P HA 0.068 nan 4.420 nan 0.000 0.215 355 P C 1.584 178.917 177.300 0.055 0.000 1.157 355 P CA 0.606 63.739 63.100 0.055 0.000 0.859 355 P CB -0.116 31.608 31.700 0.039 0.000 0.786 356 G N -0.673 108.161 108.800 0.058 0.000 2.740 356 G HA2 -0.149 3.811 3.960 0.000 0.000 0.208 356 G HA3 -0.149 3.811 3.960 0.000 0.000 0.208 356 G C 1.305 176.247 174.900 0.070 0.000 1.148 356 G CA 0.341 45.473 45.100 0.054 0.000 0.795 356 G HN 0.173 nan 8.290 nan 0.000 0.526 357 S N 0.240 116.001 115.700 0.101 0.000 2.406 357 S HA -0.009 4.461 4.470 0.000 0.000 0.228 357 S C 2.308 176.868 174.600 -0.067 0.000 1.020 357 S CA 0.126 58.383 58.200 0.096 0.000 0.965 357 S CB -0.018 63.320 63.200 0.230 0.000 0.798 357 S HN 0.292 nan 8.310 nan 0.000 0.488 358 I N 2.154 122.715 120.570 -0.015 0.000 2.076 358 I HA -0.114 4.056 4.170 0.000 0.000 0.237 358 I C -0.741 175.343 176.117 -0.054 0.000 1.059 358 I CA 1.579 62.858 61.300 -0.034 0.000 1.317 358 I CB -2.733 35.261 38.000 -0.010 0.000 1.037 358 I HN 0.160 nan 8.210 nan 0.000 0.398 359 P HA -0.099 nan 4.420 nan 0.000 0.215 359 P C 1.788 179.056 177.300 -0.054 0.000 1.153 359 P CA 1.771 64.851 63.100 -0.034 0.000 0.853 359 P CB -0.137 31.555 31.700 -0.013 0.000 0.788 360 T N -0.124 114.387 114.554 -0.071 0.000 2.607 360 T HA -0.179 4.172 4.350 0.000 0.000 0.267 360 T C 1.776 176.375 174.700 -0.168 0.000 1.049 360 T CA 1.378 63.412 62.100 -0.109 0.000 1.162 360 T CB -1.095 67.675 68.868 -0.163 0.000 0.863 360 T HN 0.067 nan 8.240 nan 0.000 0.424 361 I N 0.485 120.908 120.570 -0.245 0.000 2.208 361 I HA -0.212 3.958 4.170 0.000 0.000 0.245 361 I C 2.912 178.958 176.117 -0.118 0.000 1.097 361 I CA 0.735 61.916 61.300 -0.199 0.000 1.363 361 I CB -0.479 37.412 38.000 -0.181 0.000 1.051 361 I HN 0.392 nan 8.210 nan 0.000 0.413 362 C N 1.115 120.356 119.300 -0.098 0.000 2.413 362 C HA -0.223 4.238 4.460 0.000 0.000 0.277 362 C C 2.567 177.519 174.990 -0.063 0.000 1.228 362 C CA 1.557 60.528 59.018 -0.078 0.000 1.731 362 C CB -0.980 26.724 27.740 -0.060 0.000 2.042 362 C HN 0.506 nan 8.230 nan 0.000 0.468 363 D N 0.067 120.438 120.400 -0.049 0.000 2.144 363 D HA -0.106 4.534 4.640 0.000 0.000 0.200 363 D C 1.923 178.212 176.300 -0.018 0.000 0.978 363 D CA 1.076 55.059 54.000 -0.030 0.000 0.833 363 D CB -0.546 40.242 40.800 -0.020 0.000 0.961 363 D HN 0.504 nan 8.370 nan 0.000 0.470 364 L N 1.146 122.356 121.223 -0.022 0.000 2.012 364 L HA -0.132 4.208 4.340 0.000 0.000 0.210 364 L C 2.164 179.050 176.870 0.026 0.000 1.073 364 L CA 2.062 56.910 54.840 0.012 0.000 0.748 364 L CB -0.668 41.395 42.059 0.007 0.000 0.891 364 L HN -0.049 nan 8.230 nan 0.000 0.431 365 A N -0.264 122.534 122.820 -0.036 0.000 1.877 365 A HA -0.200 4.121 4.320 0.000 0.000 0.216 365 A C 2.424 179.980 177.584 -0.047 0.000 1.186 365 A CA 1.815 53.796 52.037 -0.095 0.000 0.620 365 A CB -0.601 18.285 19.000 -0.190 0.000 0.822 365 A HN 0.528 nan 8.150 nan 0.000 0.443 366 R N -0.962 119.515 120.500 -0.038 0.000 2.152 366 R HA -0.068 4.272 4.340 0.000 0.000 0.232 366 R C 2.075 178.378 176.300 0.005 0.000 1.117 366 R CA 1.669 57.757 56.100 -0.020 0.000 0.981 366 R CB -0.493 29.794 30.300 -0.023 0.000 0.870 366 R HN 0.541 nan 8.270 nan 0.000 0.451 367 T N 0.617 115.183 114.554 0.020 0.000 2.851 367 T HA -0.090 4.260 4.350 0.000 0.000 0.262 367 T C 1.280 175.999 174.700 0.033 0.000 1.043 367 T CA 0.823 62.934 62.100 0.018 0.000 1.140 367 T CB -0.239 68.638 68.868 0.015 0.000 0.872 367 T HN 0.146 nan 8.240 nan 0.000 0.446 368 F N 2.691 122.583 119.950 -0.098 0.000 2.069 368 F HA -0.064 4.463 4.527 0.000 0.000 0.298 368 F C 2.483 178.188 175.800 -0.157 0.000 1.113 368 F CA 1.180 59.102 58.000 -0.129 0.000 1.214 368 F CB -0.881 38.032 39.000 -0.146 0.000 0.978 368 F HN 0.142 nan 8.300 nan 0.000 0.474 369 A N 0.826 123.786 122.820 0.233 0.000 1.883 369 A HA -0.244 4.076 4.320 0.000 0.000 0.217 369 A C 2.478 180.054 177.584 -0.013 0.000 1.186 369 A CA 1.839 53.919 52.037 0.071 0.000 0.624 369 A CB -0.967 18.012 19.000 -0.034 0.000 0.822 369 A HN 0.452 nan 8.150 nan 0.000 0.444 370 R N -0.171 120.319 120.500 -0.016 0.000 2.120 370 R HA -0.152 4.188 4.340 0.000 0.000 0.234 370 R C 1.984 178.249 176.300 -0.058 0.000 1.123 370 R CA 1.925 58.007 56.100 -0.030 0.000 0.975 370 R CB -0.179 30.109 30.300 -0.020 0.000 0.866 370 R HN 0.789 nan 8.270 nan 0.000 0.446 371 E N -1.172 118.970 120.200 -0.096 0.000 2.307 371 E HA 0.005 4.356 4.350 0.000 0.000 0.195 371 E C 1.450 177.939 176.600 -0.185 0.000 0.975 371 E CA 0.212 56.536 56.400 -0.127 0.000 0.878 371 E CB 0.336 29.955 29.700 -0.135 0.000 0.845 371 E HN 0.258 nan 8.360 nan 0.000 0.488 372 M N -0.085 119.346 119.600 -0.281 0.000 2.279 372 M HA 0.277 4.757 4.480 0.000 0.000 0.299 372 M C 0.924 177.066 176.300 -0.263 0.000 0.970 372 M CA -0.026 55.063 55.300 -0.352 0.000 1.065 372 M CB 1.654 33.829 32.600 -0.708 0.000 1.669 372 M HN 0.024 nan 8.290 nan 0.000 0.582 373 G N 0.687 109.392 108.800 -0.158 0.000 2.616 373 G HA2 0.390 4.350 3.960 0.000 0.000 0.268 373 G HA3 0.390 4.350 3.960 0.000 0.000 0.268 373 G C -0.256 174.604 174.900 -0.067 0.000 1.213 373 G CA -0.021 45.017 45.100 -0.105 0.000 0.926 373 G HN 0.422 nan 8.290 nan 0.000 0.523 374 E N 0.000 120.187 120.200 -0.022 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.408 56.400 0.013 0.000 0.976 374 E CB 0.000 29.711 29.700 0.018 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440