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 3kgn_1_B DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXAY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNAAQNLILK QIGGPESLKK ELRKIGDEVT NPERFCPELN EVNPGETQDT DATA SEQUENCE STARALVTSL RAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPDGWE DATA SEQUENCE VADKTGAAXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVMKAL N 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.229 176.300 -0.118 0.000 2.045 31 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 31 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 32 D N -0.269 119.978 120.400 -0.255 0.000 2.183 32 D HA 0.008 4.649 4.640 0.002 0.000 0.203 32 D C 1.982 178.051 176.300 -0.385 0.000 0.969 32 D CA 0.711 54.515 54.000 -0.327 0.000 0.842 32 D CB -0.143 40.397 40.800 -0.434 0.000 0.957 32 D HN 0.158 nan 8.370 nan 0.000 0.484 33 F N 1.428 121.193 119.950 -0.309 0.000 2.186 33 F HA 0.007 4.535 4.527 0.002 0.000 0.299 33 F C 2.486 178.005 175.800 -0.467 0.000 1.090 33 F CA 0.576 58.242 58.000 -0.557 0.000 1.307 33 F CB -0.905 37.348 39.000 -1.244 0.000 1.019 33 F HN -0.099 nan 8.300 nan 0.000 0.489 34 A N 0.098 122.824 122.820 -0.155 0.000 1.933 34 A HA -0.208 4.112 4.320 0.002 0.000 0.218 34 A C 2.214 179.832 177.584 0.055 0.000 1.175 34 A CA 1.648 53.724 52.037 0.065 0.000 0.628 34 A CB -0.640 18.455 19.000 0.159 0.000 0.814 34 A HN 0.344 nan 8.150 nan 0.000 0.444 35 K N -0.441 119.963 120.400 0.007 0.000 2.148 35 K HA 0.034 4.355 4.320 0.002 0.000 0.204 35 K C 1.739 178.383 176.600 0.074 0.000 1.050 35 K CA 1.090 57.391 56.287 0.024 0.000 0.942 35 K CB -0.307 32.187 32.500 -0.011 0.000 0.724 35 K HN 0.466 nan 8.250 nan 0.000 0.446 36 L N 0.956 122.236 121.223 0.095 0.000 2.056 36 L HA -0.173 4.168 4.340 0.002 0.000 0.207 36 L C 2.225 179.270 176.870 0.291 0.000 1.078 36 L CA 1.280 56.263 54.840 0.238 0.000 0.749 36 L CB -0.325 41.837 42.059 0.173 0.000 0.901 36 L HN 0.211 nan 8.230 nan 0.000 0.433 37 E N -0.271 120.044 120.200 0.192 0.000 2.085 37 E HA -0.250 4.101 4.350 0.002 0.000 0.194 37 E C 2.161 178.870 176.600 0.182 0.000 0.994 37 E CA 1.072 57.594 56.400 0.203 0.000 0.801 37 E CB -0.010 29.816 29.700 0.210 0.000 0.743 37 E HN 0.374 nan 8.360 nan 0.000 0.453 38 E N 0.706 120.988 120.200 0.135 0.000 2.107 38 E HA -0.170 4.181 4.350 0.002 0.000 0.191 38 E C 2.018 178.650 176.600 0.053 0.000 0.982 38 E CA 0.881 57.333 56.400 0.087 0.000 0.809 38 E CB 0.091 29.825 29.700 0.057 0.000 0.756 38 E HN 0.330 nan 8.360 nan 0.000 0.459 39 Q N -1.253 118.577 119.800 0.050 0.000 2.224 39 Q HA -0.093 4.248 4.340 0.002 0.000 0.203 39 Q C 0.803 176.643 176.000 -0.267 0.000 0.970 39 Q CA 0.938 56.662 55.803 -0.132 0.000 0.865 39 Q CB 0.105 28.732 28.738 -0.186 0.000 0.922 39 Q HN 0.202 nan 8.270 nan 0.000 0.445 40 F N -0.578 119.397 119.950 0.041 0.000 2.735 40 F HA 0.144 4.672 4.527 0.001 0.000 0.308 40 F C -0.179 175.657 175.800 0.060 0.000 1.112 40 F CA -0.504 57.525 58.000 0.048 0.000 1.235 40 F CB 0.805 39.838 39.000 0.055 0.000 1.027 40 F HN -0.115 nan 8.300 nan 0.000 0.528 41 D N 1.563 122.067 120.400 0.174 0.000 2.686 41 D HA -0.178 4.463 4.640 0.002 0.000 0.235 41 D C -0.271 176.130 176.300 0.168 0.000 1.160 41 D CA 0.916 54.999 54.000 0.138 0.000 0.645 41 D CB -0.596 40.262 40.800 0.096 0.000 1.039 41 D HN 0.389 nan 8.370 nan 0.000 0.423 42 A N 0.228 123.165 122.820 0.194 0.000 2.569 42 A HA 0.728 5.049 4.320 0.002 0.000 0.290 42 A C -0.647 177.057 177.584 0.200 0.000 1.136 42 A CA -0.752 51.401 52.037 0.194 0.000 0.710 42 A CB 1.487 20.604 19.000 0.196 0.000 1.303 42 A HN 0.176 nan 8.150 nan 0.000 0.413 43 K N 0.392 120.927 120.400 0.225 0.000 2.182 43 K HA 0.641 4.962 4.320 0.002 0.000 0.262 43 K C -1.719 175.081 176.600 0.334 0.000 0.957 43 K CA -0.543 55.913 56.287 0.283 0.000 0.842 43 K CB 1.009 33.667 32.500 0.263 0.000 1.099 43 K HN 0.445 nan 8.250 nan 0.000 0.438 44 L N 2.398 123.828 121.223 0.344 0.000 2.346 44 L HA 0.595 4.936 4.340 0.002 0.000 0.276 44 L C -0.268 176.726 176.870 0.206 0.000 1.006 44 L CA -0.178 54.769 54.840 0.178 0.000 0.817 44 L CB 1.742 43.897 42.059 0.160 0.000 1.272 44 L HN 0.803 nan 8.230 nan 0.000 0.421 45 G N 4.923 113.594 108.800 -0.215 0.000 2.557 45 G HA2 0.704 4.664 3.960 0.002 0.000 0.310 45 G HA3 0.704 4.664 3.960 0.002 0.000 0.310 45 G C -1.154 173.640 174.900 -0.175 0.000 1.328 45 G CA -0.193 44.839 45.100 -0.113 0.000 0.945 45 G HN 0.435 nan 8.290 nan 0.000 0.494 46 I N 1.831 122.350 120.570 -0.084 0.000 2.569 46 I HA 0.493 4.664 4.170 0.002 0.000 0.290 46 I C -1.636 174.497 176.117 0.026 0.000 1.088 46 I CA -0.778 60.440 61.300 -0.138 0.000 1.047 46 I CB 2.585 40.335 38.000 -0.416 0.000 1.237 46 I HN 0.439 nan 8.210 nan 0.000 0.421 47 F N 5.961 125.846 119.950 -0.109 0.000 2.588 47 F HA 0.774 5.302 4.527 0.002 0.000 0.318 47 F C -1.136 174.633 175.800 -0.051 0.000 1.155 47 F CA -0.433 57.529 58.000 -0.063 0.000 0.967 47 F CB 1.559 40.534 39.000 -0.042 0.000 1.236 47 F HN 0.425 nan 8.300 nan 0.000 0.455 48 A N 5.938 128.322 122.820 -0.726 0.000 2.356 48 A HA 0.763 5.084 4.320 0.002 0.000 0.310 48 A C -2.354 174.793 177.584 -0.728 0.000 1.075 48 A CA -0.627 51.108 52.037 -0.502 0.000 0.746 48 A CB 1.442 20.293 19.000 -0.249 0.000 1.221 48 A HN 0.789 nan 8.150 nan 0.000 0.443 49 L N 2.203 123.152 121.223 -0.457 0.000 2.313 49 L HA 0.545 4.886 4.340 0.002 0.000 0.283 49 L C -0.731 176.044 176.870 -0.157 0.000 1.013 49 L CA -0.323 54.342 54.840 -0.292 0.000 0.816 49 L CB 1.632 43.626 42.059 -0.109 0.000 1.236 49 L HN 0.681 nan 8.230 nan 0.000 0.419 50 D N 2.547 122.877 120.400 -0.116 0.000 2.347 50 D HA 0.102 4.743 4.640 0.002 0.000 0.235 50 D C 0.941 177.209 176.300 -0.054 0.000 1.149 50 D CA 0.278 54.234 54.000 -0.074 0.000 0.850 50 D CB 1.558 42.331 40.800 -0.045 0.000 1.061 50 D HN 0.772 nan 8.370 nan 0.000 0.487 51 T N 0.467 114.986 114.554 -0.058 0.000 3.035 51 T HA 0.030 4.381 4.350 0.002 0.000 0.268 51 T C 1.798 176.484 174.700 -0.023 0.000 1.109 51 T CA 0.747 62.825 62.100 -0.038 0.000 1.119 51 T CB -0.019 68.821 68.868 -0.048 0.000 0.900 51 T HN 0.341 nan 8.240 nan 0.000 0.503 52 G N 2.117 110.903 108.800 -0.023 0.000 2.414 52 G HA2 -0.132 3.829 3.960 0.002 0.000 0.215 52 G HA3 -0.132 3.829 3.960 0.002 0.000 0.215 52 G C 1.754 176.651 174.900 -0.006 0.000 1.188 52 G CA 1.414 46.508 45.100 -0.011 0.000 0.783 52 G HN 0.667 nan 8.290 nan 0.000 0.537 53 T N -2.606 111.943 114.554 -0.008 0.000 3.040 53 T HA 0.146 4.497 4.350 0.002 0.000 0.250 53 T C 1.099 175.798 174.700 -0.002 0.000 1.058 53 T CA 0.682 62.780 62.100 -0.003 0.000 0.988 53 T CB -0.258 68.609 68.868 -0.002 0.000 0.993 53 T HN 0.437 nan 8.240 nan 0.000 0.519 54 N N 0.350 119.046 118.700 -0.006 0.000 2.732 54 N HA -0.185 4.556 4.740 0.002 0.000 0.250 54 N C 0.018 175.525 175.510 -0.005 0.000 1.097 54 N CA 0.490 53.540 53.050 -0.000 0.000 0.812 54 N CB -1.209 37.286 38.487 0.014 0.000 1.148 54 N HN 0.523 nan 8.380 nan 0.000 0.572 55 R N 0.143 120.633 120.500 -0.018 0.000 2.679 55 R HA 0.437 4.778 4.340 0.002 0.000 0.269 55 R C 0.063 176.320 176.300 -0.071 0.000 1.076 55 R CA 0.512 56.597 56.100 -0.024 0.000 1.160 55 R CB 0.847 31.137 30.300 -0.016 0.000 1.054 55 R HN -0.048 nan 8.270 nan 0.000 0.507 56 T N 0.847 115.353 114.554 -0.080 0.000 2.909 56 T HA 0.552 4.903 4.350 0.002 0.000 0.299 56 T C -1.153 173.468 174.700 -0.131 0.000 1.073 56 T CA -0.545 61.446 62.100 -0.181 0.000 0.999 56 T CB 1.555 70.375 68.868 -0.080 0.000 1.098 56 T HN 0.193 nan 8.240 nan 0.000 0.477 60 Y N 1.805 122.031 120.300 -0.123 0.000 2.323 60 Y HA 0.522 5.073 4.550 0.002 0.000 0.322 60 Y C 0.605 176.467 175.900 -0.063 0.000 1.133 60 Y CA -0.238 57.780 58.100 -0.137 0.000 1.093 60 Y CB 1.305 39.500 38.460 -0.442 0.000 1.203 60 Y HN 0.957 nan 8.280 nan 0.000 0.427 61 R N 4.325 124.591 120.500 -0.390 0.000 3.322 61 R HA -0.167 4.174 4.340 0.002 0.000 0.253 61 R C -2.283 174.012 176.300 -0.008 0.000 0.987 61 R CA 0.732 56.713 56.100 -0.198 0.000 0.666 61 R CB -1.076 29.133 30.300 -0.152 0.000 1.072 61 R HN 0.523 nan 8.270 nan 0.000 0.447 62 P HA -0.086 nan 4.420 nan 0.000 0.229 62 P C 0.162 177.452 177.300 -0.016 0.000 1.160 62 P CA 0.936 64.063 63.100 0.044 0.000 0.777 62 P CB 0.302 32.060 31.700 0.096 0.000 0.814 63 D N -0.266 120.117 120.400 -0.028 0.000 2.402 63 D HA 0.061 4.702 4.640 0.002 0.000 0.216 63 D C 0.434 176.719 176.300 -0.024 0.000 1.128 63 D CA 0.098 54.072 54.000 -0.044 0.000 0.833 63 D CB 0.609 41.368 40.800 -0.067 0.000 0.971 63 D HN 0.331 nan 8.370 nan 0.000 0.503 64 E N 1.042 121.250 120.200 0.014 0.000 2.249 64 E HA 0.204 4.555 4.350 0.002 0.000 0.280 64 E C -0.200 176.383 176.600 -0.027 0.000 1.016 64 E CA -0.603 55.768 56.400 -0.047 0.000 0.830 64 E CB 0.965 30.622 29.700 -0.072 0.000 1.081 64 E HN -0.168 nan 8.360 nan 0.000 0.395 65 R N 3.276 123.686 120.500 -0.150 0.000 2.438 65 R HA 0.306 4.647 4.340 0.002 0.000 0.287 65 R C -0.803 175.313 176.300 -0.306 0.000 1.077 65 R CA 0.087 56.116 56.100 -0.118 0.000 1.034 65 R CB 0.458 30.688 30.300 -0.118 0.000 0.993 65 R HN 0.448 nan 8.270 nan 0.000 0.459 66 F N 0.181 120.095 119.950 -0.059 0.000 2.588 66 F HA 0.389 4.917 4.527 0.002 0.000 0.310 66 F C 0.145 175.883 175.800 -0.103 0.000 1.082 66 F CA -1.012 56.948 58.000 -0.066 0.000 0.929 66 F CB 1.622 40.604 39.000 -0.030 0.000 1.254 66 F HN 0.507 nan 8.300 nan 0.000 0.455 67 A N 2.060 124.916 122.820 0.060 0.000 2.546 67 A HA 0.198 4.519 4.320 0.002 0.000 0.243 67 A C 0.606 178.195 177.584 0.007 0.000 1.063 67 A CA -0.057 51.921 52.037 -0.098 0.000 0.757 67 A CB -0.471 18.480 19.000 -0.081 0.000 0.991 67 A HN 0.742 nan 8.150 nan 0.000 0.503 68 F N 2.063 122.047 119.950 0.057 0.000 2.456 68 F HA 0.397 4.925 4.527 0.001 0.000 0.298 68 F C 1.341 177.146 175.800 0.009 0.000 1.104 68 F CA -0.141 57.876 58.000 0.029 0.000 1.435 68 F CB -1.679 37.333 39.000 0.020 0.000 1.078 68 F HN 1.048 nan 8.300 nan 0.000 0.546 69 A N 0.897 123.914 122.820 0.328 0.000 5.476 69 A HA -0.362 3.959 4.320 0.002 0.000 0.327 69 A C 1.828 179.570 177.584 0.264 0.000 1.778 69 A CA 2.383 54.563 52.037 0.237 0.000 0.721 69 A CB -2.115 16.947 19.000 0.103 0.000 1.388 69 A HN 0.488 nan 8.150 nan 0.000 0.397 70 S N 0.359 116.131 115.700 0.121 0.000 2.607 70 S HA 0.088 4.559 4.470 0.002 0.000 0.224 70 S C 1.777 176.389 174.600 0.020 0.000 0.969 70 S CA 1.516 59.758 58.200 0.069 0.000 0.927 70 S CB -0.631 62.595 63.200 0.043 0.000 0.772 70 S HN 1.422 nan 8.310 nan 0.000 0.533 71 T N -0.066 114.504 114.554 0.027 0.000 3.007 71 T HA 0.012 4.363 4.350 0.002 0.000 0.270 71 T C 1.570 176.199 174.700 -0.118 0.000 1.107 71 T CA 0.474 62.558 62.100 -0.026 0.000 1.118 71 T CB -0.418 68.451 68.868 0.002 0.000 0.889 71 T HN 0.316 nan 8.240 nan 0.000 0.506 72 I N 1.135 121.573 120.570 -0.220 0.000 2.676 72 I HA 0.065 4.236 4.170 0.002 0.000 0.259 72 I C 2.121 178.088 176.117 -0.251 0.000 1.194 72 I CA 0.762 61.793 61.300 -0.449 0.000 1.473 72 I CB -0.325 37.197 38.000 -0.796 0.000 1.096 72 I HN 0.136 nan 8.210 nan 0.000 0.443 73 K N 0.542 120.855 120.400 -0.145 0.000 2.152 73 K HA -0.167 4.154 4.320 0.002 0.000 0.206 73 K C 2.158 178.679 176.600 -0.131 0.000 1.048 73 K CA 1.395 57.611 56.287 -0.118 0.000 0.933 73 K CB -0.399 32.059 32.500 -0.070 0.000 0.721 73 K HN 0.459 nan 8.250 nan 0.000 0.447 74 A N 1.563 124.316 122.820 -0.112 0.000 1.877 74 A HA -0.135 4.186 4.320 0.002 0.000 0.216 74 A C 2.116 179.593 177.584 -0.178 0.000 1.186 74 A CA 1.266 53.248 52.037 -0.093 0.000 0.620 74 A CB -0.629 18.348 19.000 -0.038 0.000 0.822 74 A HN 0.161 nan 8.150 nan 0.000 0.443 75 L N -0.789 120.313 121.223 -0.202 0.000 2.141 75 L HA -0.126 4.215 4.340 0.002 0.000 0.209 75 L C 2.645 179.266 176.870 -0.413 0.000 1.094 75 L CA 1.611 56.269 54.840 -0.303 0.000 0.763 75 L CB -1.019 40.959 42.059 -0.135 0.000 0.908 75 L HN 0.331 nan 8.230 nan 0.000 0.437 76 T N -0.467 113.919 114.554 -0.280 0.000 2.812 76 T HA -0.102 4.249 4.350 0.002 0.000 0.264 76 T C 2.049 176.607 174.700 -0.236 0.000 1.042 76 T CA 0.999 62.960 62.100 -0.231 0.000 1.140 76 T CB -0.089 68.676 68.868 -0.172 0.000 0.870 76 T HN 0.051 nan 8.240 nan 0.000 0.445 77 V N 1.510 121.289 119.914 -0.224 0.000 2.515 77 V HA -0.067 4.054 4.120 0.002 0.000 0.250 77 V C 2.841 178.793 176.094 -0.236 0.000 1.058 77 V CA 1.802 64.001 62.300 -0.168 0.000 1.064 77 V CB -1.303 30.464 31.823 -0.095 0.000 0.675 77 V HN 0.585 nan 8.190 nan 0.000 0.461 78 G N -0.161 108.324 108.800 -0.525 0.000 2.440 78 G HA2 -0.216 3.744 3.960 0.002 0.000 0.218 78 G HA3 -0.216 3.744 3.960 0.002 0.000 0.218 78 G C 1.663 176.135 174.900 -0.714 0.000 1.154 78 G CA 1.327 45.838 45.100 -0.981 0.000 0.767 78 G HN 0.386 nan 8.290 nan 0.000 0.552 79 V N 0.667 120.236 119.914 -0.577 0.000 2.270 79 V HA -0.117 4.004 4.120 0.002 0.000 0.245 79 V C 2.669 178.727 176.094 -0.060 0.000 1.043 79 V CA 1.600 63.804 62.300 -0.161 0.000 1.014 79 V CB -0.544 31.223 31.823 -0.092 0.000 0.645 79 V HN 0.363 nan 8.190 nan 0.000 0.447 80 L N -0.026 121.148 121.223 -0.082 0.000 2.034 80 L HA -0.251 4.090 4.340 0.002 0.000 0.217 80 L C 2.168 179.045 176.870 0.012 0.000 1.077 80 L CA 2.145 56.968 54.840 -0.029 0.000 0.769 80 L CB -0.546 41.490 42.059 -0.038 0.000 0.890 80 L HN 0.258 nan 8.230 nan 0.000 0.435 81 L N -1.299 119.933 121.223 0.016 0.000 2.275 81 L HA -0.170 4.171 4.340 0.002 0.000 0.215 81 L C 2.459 179.371 176.870 0.070 0.000 1.119 81 L CA 0.787 55.664 54.840 0.062 0.000 0.790 81 L CB -0.522 41.587 42.059 0.083 0.000 0.919 81 L HN 0.432 nan 8.230 nan 0.000 0.443 82 Q N -0.520 119.328 119.800 0.079 0.000 2.369 82 Q HA -0.036 4.305 4.340 0.002 0.000 0.206 82 Q C 0.505 176.543 176.000 0.063 0.000 0.963 82 Q CA 0.676 56.536 55.803 0.095 0.000 0.894 82 Q CB 0.273 29.094 28.738 0.139 0.000 0.965 82 Q HN 0.592 nan 8.270 nan 0.000 0.475 87 S N 1.761 117.482 115.700 0.035 0.000 2.584 87 S HA 0.277 4.748 4.470 0.002 0.000 0.270 87 S C 1.736 176.358 174.600 0.036 0.000 1.346 87 S CA -0.537 57.681 58.200 0.031 0.000 1.018 87 S CB 0.434 63.649 63.200 0.024 0.000 0.899 87 S HN 0.553 nan 8.310 nan 0.000 0.542 88 I N 0.601 121.188 120.570 0.030 0.000 2.248 88 I HA -0.204 3.967 4.170 0.002 0.000 0.248 88 I C 2.785 178.922 176.117 0.034 0.000 1.107 88 I CA 2.092 63.411 61.300 0.031 0.000 1.373 88 I CB -0.520 37.485 38.000 0.009 0.000 1.055 88 I HN 0.824 nan 8.210 nan 0.000 0.418 89 E N 1.374 121.590 120.200 0.026 0.000 2.110 89 E HA -0.233 4.118 4.350 0.002 0.000 0.193 89 E C 1.607 178.225 176.600 0.029 0.000 0.988 89 E CA 1.517 57.932 56.400 0.024 0.000 0.804 89 E CB -0.129 29.581 29.700 0.017 0.000 0.745 89 E HN 0.369 nan 8.360 nan 0.000 0.458 90 D N -0.126 120.293 120.400 0.032 0.000 2.264 90 D HA -0.089 4.552 4.640 0.002 0.000 0.208 90 D C 1.801 178.126 176.300 0.041 0.000 0.966 90 D CA 0.516 54.536 54.000 0.033 0.000 0.864 90 D CB -0.075 40.744 40.800 0.032 0.000 0.933 90 D HN 0.297 nan 8.370 nan 0.000 0.499 91 L N 0.697 121.952 121.223 0.055 0.000 2.265 91 L HA -0.106 4.235 4.340 0.002 0.000 0.215 91 L C 1.587 178.494 176.870 0.061 0.000 1.117 91 L CA 0.653 55.537 54.840 0.073 0.000 0.782 91 L CB -0.263 41.869 42.059 0.121 0.000 0.914 91 L HN -0.029 nan 8.230 nan 0.000 0.441 92 N N -0.051 118.677 118.700 0.048 0.000 2.461 92 N HA -0.078 4.663 4.740 0.002 0.000 0.188 92 N C 0.727 176.254 175.510 0.028 0.000 1.134 92 N CA 0.228 53.300 53.050 0.038 0.000 0.878 92 N CB 0.028 38.534 38.487 0.031 0.000 0.972 92 N HN 0.453 nan 8.380 nan 0.000 0.456 93 Q N 1.471 121.288 119.800 0.028 0.000 2.330 93 Q HA 0.017 4.358 4.340 0.002 0.000 0.279 93 Q C -0.005 176.010 176.000 0.024 0.000 1.024 93 Q CA -0.159 55.658 55.803 0.024 0.000 0.900 93 Q CB 0.794 29.547 28.738 0.025 0.000 1.221 93 Q HN 0.108 nan 8.270 nan 0.000 0.396 94 R N 4.409 124.922 120.500 0.021 0.000 2.340 94 R HA 0.288 4.629 4.340 0.002 0.000 0.300 94 R C -0.662 175.661 176.300 0.037 0.000 1.069 94 R CA -0.390 55.724 56.100 0.024 0.000 0.984 94 R CB 0.572 30.880 30.300 0.013 0.000 1.003 94 R HN 0.565 nan 8.270 nan 0.000 0.459 95 I N 4.776 125.384 120.570 0.063 0.000 2.362 95 I HA 0.190 4.361 4.170 0.002 0.000 0.289 95 I C 0.198 176.409 176.117 0.155 0.000 0.994 95 I CA -0.599 60.760 61.300 0.098 0.000 1.158 95 I CB 1.427 39.489 38.000 0.102 0.000 1.315 95 I HN 0.721 nan 8.210 nan 0.000 0.451 96 T N 4.354 118.968 114.554 0.099 0.000 2.875 96 T HA 0.731 5.082 4.350 0.002 0.000 0.284 96 T C -0.567 174.203 174.700 0.116 0.000 0.995 96 T CA -0.475 61.638 62.100 0.021 0.000 1.060 96 T CB 1.449 70.297 68.868 -0.034 0.000 0.967 96 T HN 0.530 nan 8.240 nan 0.000 0.476 97 Y N -1.002 119.294 120.300 -0.007 0.000 2.689 97 Y HA 0.812 5.363 4.550 0.001 0.000 0.333 97 Y C -0.172 175.722 175.900 -0.011 0.000 1.190 97 Y CA -1.303 56.790 58.100 -0.012 0.000 1.063 97 Y CB 0.889 39.342 38.460 -0.013 0.000 1.294 97 Y HN 0.914 nan 8.280 nan 0.000 0.466 98 T N -2.382 112.243 114.554 0.119 0.000 2.773 98 T HA 0.433 4.784 4.350 0.002 0.000 0.278 98 T C 0.562 175.320 174.700 0.098 0.000 1.011 98 T CA -1.097 61.012 62.100 0.015 0.000 1.014 98 T CB 1.629 70.495 68.868 -0.002 0.000 1.293 98 T HN 0.652 nan 8.240 nan 0.000 0.554 99 R N 0.741 121.264 120.500 0.039 0.000 2.211 99 R HA -0.092 4.249 4.340 0.002 0.000 0.240 99 R C 1.089 177.418 176.300 0.047 0.000 1.144 99 R CA 1.331 57.459 56.100 0.047 0.000 0.992 99 R CB -0.873 29.435 30.300 0.014 0.000 0.869 99 R HN 0.668 nan 8.270 nan 0.000 0.462 100 D N 0.242 120.666 120.400 0.040 0.000 2.317 100 D HA -0.061 4.580 4.640 0.002 0.000 0.211 100 D C 0.787 177.100 176.300 0.021 0.000 0.966 100 D CA 0.635 54.648 54.000 0.022 0.000 0.876 100 D CB -0.033 40.772 40.800 0.009 0.000 0.927 100 D HN 0.233 nan 8.370 nan 0.000 0.519 101 D N 0.225 120.657 120.400 0.054 0.000 2.355 101 D HA -0.023 4.618 4.640 0.002 0.000 0.218 101 D C 0.614 176.917 176.300 0.004 0.000 1.004 101 D CA -0.019 53.998 54.000 0.027 0.000 0.880 101 D CB 0.604 41.440 40.800 0.060 0.000 0.911 101 D HN 0.092 nan 8.370 nan 0.000 0.528 102 L N 1.291 122.533 121.223 0.032 0.000 2.439 102 L HA 0.121 4.462 4.340 0.002 0.000 0.269 102 L C 0.914 177.788 176.870 0.007 0.000 1.179 102 L CA -0.238 54.610 54.840 0.013 0.000 0.828 102 L CB 1.046 43.125 42.059 0.033 0.000 1.106 102 L HN -0.131 nan 8.230 nan 0.000 0.467 103 V N 0.629 120.549 119.914 0.010 0.000 4.504 103 V HA 0.554 4.675 4.120 0.002 0.000 0.298 103 V C 1.022 177.147 176.094 0.053 0.000 1.446 103 V CA -0.131 62.187 62.300 0.030 0.000 0.890 103 V CB 0.890 32.735 31.823 0.036 0.000 1.281 103 V HN 0.732 nan 8.190 nan 0.000 0.461 104 N N -0.559 118.191 118.700 0.083 0.000 2.331 104 N HA -0.068 4.673 4.740 0.002 0.000 0.180 104 N C 0.029 175.650 175.510 0.186 0.000 1.019 104 N CA 1.540 54.657 53.050 0.113 0.000 0.881 104 N CB -0.084 38.469 38.487 0.110 0.000 0.972 104 N HN 0.826 nan 8.380 nan 0.000 0.435 105 Y N 0.780 121.096 120.300 0.027 0.000 2.317 105 Y HA 0.385 4.936 4.550 0.001 0.000 0.325 105 Y C -1.308 174.604 175.900 0.020 0.000 1.066 105 Y CA -1.564 56.554 58.100 0.030 0.000 1.203 105 Y CB 0.751 39.236 38.460 0.042 0.000 1.127 105 Y HN -0.044 nan 8.280 nan 0.000 0.451 106 N N 8.068 126.543 118.700 -0.375 0.000 2.644 106 N HA 0.155 4.896 4.740 0.002 0.000 0.313 106 N C -2.409 172.881 175.510 -0.366 0.000 1.863 106 N CA -1.129 51.746 53.050 -0.291 0.000 0.918 106 N CB 1.001 39.411 38.487 -0.128 0.000 1.320 106 N HN 0.465 nan 8.380 nan 0.000 0.490 107 P HA -0.095 nan 4.420 nan 0.000 0.216 107 P C 1.186 178.312 177.300 -0.290 0.000 1.153 107 P CA 1.027 63.860 63.100 -0.445 0.000 0.858 107 P CB 0.653 32.095 31.700 -0.430 0.000 0.789 108 I N -0.657 119.764 120.570 -0.249 0.000 3.039 108 I HA -0.046 4.125 4.170 0.002 0.000 0.270 108 I C 2.604 178.724 176.117 0.004 0.000 1.150 108 I CA 1.722 62.925 61.300 -0.162 0.000 1.448 108 I CB -2.223 35.678 38.000 -0.166 0.000 1.197 108 I HN 0.081 nan 8.210 nan 0.000 0.450 109 T N 0.691 115.228 114.554 -0.027 0.000 2.759 109 T HA -0.230 4.121 4.350 0.002 0.000 0.269 109 T C 1.552 176.339 174.700 0.145 0.000 1.042 109 T CA 1.731 63.864 62.100 0.056 0.000 1.140 109 T CB -0.636 68.145 68.868 -0.145 0.000 0.864 109 T HN 0.595 nan 8.240 nan 0.000 0.455 110 E N 1.206 121.412 120.200 0.011 0.000 2.338 110 E HA -0.124 4.227 4.350 0.002 0.000 0.197 110 E C 1.963 178.531 176.600 -0.055 0.000 1.007 110 E CA 0.754 57.152 56.400 -0.004 0.000 0.849 110 E CB -0.276 29.391 29.700 -0.055 0.000 0.774 110 E HN 0.550 nan 8.360 nan 0.000 0.506 111 K N -0.298 120.023 120.400 -0.131 0.000 2.400 111 K HA 0.032 4.353 4.320 0.002 0.000 0.194 111 K C 0.296 176.602 176.600 -0.490 0.000 1.033 111 K CA 0.712 56.782 56.287 -0.362 0.000 1.021 111 K CB 0.169 32.326 32.500 -0.573 0.000 0.808 111 K HN 0.334 nan 8.250 nan 0.000 0.505 112 H N -0.895 118.189 119.070 0.023 0.000 2.665 112 H HA 0.045 4.602 4.556 0.001 0.000 0.248 112 H C 1.048 176.288 175.328 -0.147 0.000 1.175 112 H CA -0.289 55.754 56.048 -0.009 0.000 0.952 112 H CB 0.910 30.704 29.762 0.052 0.000 1.883 112 H HN -0.065 nan 8.280 nan 0.000 0.623 113 V N 0.148 119.996 119.914 -0.110 0.000 2.407 113 V HA -0.206 3.915 4.120 0.002 0.000 0.248 113 V C 1.363 177.262 176.094 -0.325 0.000 1.055 113 V CA 2.224 64.284 62.300 -0.400 0.000 1.049 113 V CB 0.105 31.819 31.823 -0.182 0.000 0.662 113 V HN 0.396 nan 8.190 nan 0.000 0.455 114 D N 0.546 120.851 120.400 -0.157 0.000 2.269 114 D HA -0.076 4.565 4.640 0.002 0.000 0.208 114 D C 2.146 178.388 176.300 -0.096 0.000 0.963 114 D CA 1.818 55.751 54.000 -0.112 0.000 0.864 114 D CB -0.131 40.627 40.800 -0.070 0.000 0.936 114 D HN 0.764 nan 8.370 nan 0.000 0.505 115 T N -3.032 111.476 114.554 -0.076 0.000 3.001 115 T HA 0.433 4.784 4.350 0.002 0.000 0.251 115 T C 1.117 175.770 174.700 -0.079 0.000 1.040 115 T CA 0.325 62.396 62.100 -0.049 0.000 0.985 115 T CB 0.879 69.755 68.868 0.013 0.000 1.011 115 T HN 0.266 nan 8.240 nan 0.000 0.509 116 G N 1.203 109.900 108.800 -0.173 0.000 2.829 116 G HA2 -0.021 3.939 3.960 0.002 0.000 0.628 116 G HA3 -0.021 3.939 3.960 0.002 0.000 0.628 116 G C -0.835 174.096 174.900 0.053 0.000 1.412 116 G CA -0.384 44.652 45.100 -0.106 0.000 0.864 116 G HN 0.597 nan 8.290 nan 0.000 0.544 117 M N 0.670 120.364 119.600 0.158 0.000 2.501 117 M HA 0.474 4.955 4.480 0.002 0.000 0.293 117 M C 0.800 177.120 176.300 0.033 0.000 1.192 117 M CA -0.362 54.971 55.300 0.056 0.000 0.886 117 M CB 2.608 35.262 32.600 0.090 0.000 1.710 117 M HN 1.166 nan 8.290 nan 0.000 0.457 118 T N -0.944 113.605 114.554 -0.007 0.000 2.813 118 T HA 0.253 4.604 4.350 0.002 0.000 0.297 118 T C 1.030 175.732 174.700 0.003 0.000 1.036 118 T CA -0.647 61.458 62.100 0.009 0.000 1.044 118 T CB 0.794 69.670 68.868 0.012 0.000 0.993 118 T HN 0.728 nan 8.240 nan 0.000 0.535 119 L N 0.469 121.699 121.223 0.012 0.000 2.131 119 L HA -0.048 4.293 4.340 0.002 0.000 0.210 119 L C 2.928 179.791 176.870 -0.012 0.000 1.092 119 L CA 1.604 56.441 54.840 -0.004 0.000 0.759 119 L CB -0.440 41.629 42.059 0.016 0.000 0.903 119 L HN 0.892 nan 8.230 nan 0.000 0.435 120 K N 0.164 120.592 120.400 0.047 0.000 2.057 120 K HA -0.225 4.096 4.320 0.002 0.000 0.207 120 K C 1.801 178.410 176.600 0.016 0.000 1.049 120 K CA 1.660 58.022 56.287 0.125 0.000 0.931 120 K CB 0.049 32.672 32.500 0.206 0.000 0.714 120 K HN 0.371 nan 8.250 nan 0.000 0.440 121 E N 0.497 120.693 120.200 -0.008 0.000 2.106 121 E HA -0.159 4.192 4.350 0.002 0.000 0.192 121 E C 2.043 178.568 176.600 -0.126 0.000 0.984 121 E CA 0.984 57.351 56.400 -0.055 0.000 0.806 121 E CB -0.010 29.650 29.700 -0.067 0.000 0.750 121 E HN 0.283 nan 8.360 nan 0.000 0.458 122 L N 0.569 121.713 121.223 -0.132 0.000 2.046 122 L HA -0.180 4.161 4.340 0.002 0.000 0.208 122 L C 2.560 179.274 176.870 -0.259 0.000 1.077 122 L CA 0.960 55.699 54.840 -0.168 0.000 0.747 122 L CB -0.432 41.544 42.059 -0.139 0.000 0.896 122 L HN 0.164 nan 8.230 nan 0.000 0.432 123 A N -0.418 122.176 122.820 -0.377 0.000 1.858 123 A HA -0.288 4.033 4.320 0.002 0.000 0.216 123 A C 2.104 179.140 177.584 -0.913 0.000 1.190 123 A CA 1.972 53.601 52.037 -0.680 0.000 0.617 123 A CB -0.754 17.662 19.000 -0.973 0.000 0.827 123 A HN 0.454 nan 8.150 nan 0.000 0.443 124 D N -0.016 119.837 120.400 -0.912 0.000 2.127 124 D HA -0.218 4.423 4.640 0.002 0.000 0.190 124 D C 2.183 178.341 176.300 -0.237 0.000 1.000 124 D CA 2.030 55.659 54.000 -0.618 0.000 0.839 124 D CB -0.134 40.577 40.800 -0.148 0.000 0.955 124 D HN 0.336 nan 8.370 nan 0.000 0.446 125 A N 0.297 123.042 122.820 -0.124 0.000 1.902 125 A HA -0.169 4.152 4.320 0.002 0.000 0.217 125 A C 2.393 179.978 177.584 0.002 0.000 1.181 125 A CA 2.368 54.413 52.037 0.014 0.000 0.623 125 A CB -0.879 18.088 19.000 -0.056 0.000 0.818 125 A HN 0.339 nan 8.150 nan 0.000 0.443 126 S N -0.669 114.963 115.700 -0.113 0.000 2.359 126 S HA -0.120 4.351 4.470 0.002 0.000 0.224 126 S C 1.899 176.453 174.600 -0.077 0.000 1.035 126 S CA 1.685 59.829 58.200 -0.094 0.000 1.018 126 S CB -0.389 62.722 63.200 -0.148 0.000 0.876 126 S HN 0.493 nan 8.310 nan 0.000 0.448 127 L N 0.108 121.240 121.223 -0.152 0.000 2.127 127 L HA 0.153 4.493 4.340 0.002 0.000 0.203 127 L C 2.696 179.542 176.870 -0.040 0.000 1.080 127 L CA 0.771 55.553 54.840 -0.096 0.000 0.768 127 L CB -0.290 41.693 42.059 -0.128 0.000 0.924 127 L HN 0.220 nan 8.230 nan 0.000 0.444 128 R N -1.618 118.856 120.500 -0.044 0.000 2.280 128 R HA 0.024 4.365 4.340 0.002 0.000 0.195 128 R C 0.918 177.034 176.300 -0.307 0.000 0.935 128 R CA 0.645 56.677 56.100 -0.113 0.000 1.033 128 R CB 0.305 30.563 30.300 -0.069 0.000 0.964 128 R HN 0.319 nan 8.270 nan 0.000 0.489 129 Y N -0.902 119.414 120.300 0.026 0.000 2.499 129 Y HA 0.174 4.725 4.550 0.001 0.000 0.253 129 Y C 0.667 176.651 175.900 0.140 0.000 1.105 129 Y CA -0.277 57.867 58.100 0.074 0.000 1.240 129 Y CB 1.131 39.611 38.460 0.033 0.000 1.289 129 Y HN -0.146 nan 8.280 nan 0.000 0.534 130 S N 1.836 117.647 115.700 0.185 0.000 3.682 130 S HA -0.218 4.253 4.470 0.002 0.000 0.354 130 S C -0.287 174.474 174.600 0.267 0.000 1.034 130 S CA 0.515 58.823 58.200 0.179 0.000 1.084 130 S CB -1.317 61.975 63.200 0.153 0.000 0.903 130 S HN 0.519 nan 8.310 nan 0.000 0.470 131 D N 1.132 121.625 120.400 0.155 0.000 2.363 131 D HA 0.096 4.737 4.640 0.002 0.000 0.263 131 D C 1.345 177.673 176.300 0.046 0.000 1.258 131 D CA -0.126 53.899 54.000 0.043 0.000 0.907 131 D CB 0.303 41.076 40.800 -0.045 0.000 1.107 131 D HN 0.440 nan 8.370 nan 0.000 0.495 132 N N 3.257 122.018 118.700 0.101 0.000 2.223 132 N HA -0.148 4.593 4.740 0.002 0.000 0.185 132 N C 1.562 177.080 175.510 0.014 0.000 1.016 132 N CA 1.044 54.142 53.050 0.080 0.000 0.863 132 N CB -0.185 38.380 38.487 0.129 0.000 0.983 132 N HN 0.524 nan 8.380 nan 0.000 0.429 133 A N 1.110 123.905 122.820 -0.042 0.000 1.898 133 A HA 0.057 4.378 4.320 0.002 0.000 0.216 133 A C 2.396 179.889 177.584 -0.152 0.000 1.181 133 A CA 1.777 53.751 52.037 -0.104 0.000 0.620 133 A CB -0.843 18.061 19.000 -0.159 0.000 0.819 133 A HN 0.294 nan 8.150 nan 0.000 0.442 134 A N -0.458 122.266 122.820 -0.159 0.000 1.892 134 A HA -0.277 4.044 4.320 0.002 0.000 0.218 134 A C 2.180 179.702 177.584 -0.103 0.000 1.188 134 A CA 2.372 54.312 52.037 -0.160 0.000 0.631 134 A CB -0.639 18.275 19.000 -0.143 0.000 0.822 134 A HN 0.608 nan 8.150 nan 0.000 0.447 135 Q N 0.237 120.003 119.800 -0.056 0.000 2.084 135 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 135 Q C 1.750 177.765 176.000 0.026 0.000 0.978 135 Q CA 2.301 58.090 55.803 -0.024 0.000 0.844 135 Q CB -0.451 28.287 28.738 0.000 0.000 0.898 135 Q HN 0.628 nan 8.270 nan 0.000 0.426 136 N N -0.304 118.429 118.700 0.055 0.000 2.069 136 N HA -0.142 4.599 4.740 0.002 0.000 0.191 136 N C 1.316 176.883 175.510 0.096 0.000 1.031 136 N CA 1.243 54.378 53.050 0.140 0.000 0.852 136 N CB -0.424 38.106 38.487 0.072 0.000 1.018 136 N HN 0.215 nan 8.380 nan 0.000 0.423 137 L N 0.856 122.069 121.223 -0.016 0.000 2.083 137 L HA -0.015 4.326 4.340 0.002 0.000 0.209 137 L C 2.034 178.901 176.870 -0.005 0.000 1.083 137 L CA 1.136 55.954 54.840 -0.038 0.000 0.752 137 L CB -0.871 41.108 42.059 -0.133 0.000 0.899 137 L HN 0.211 nan 8.230 nan 0.000 0.433 138 I N -1.596 118.962 120.570 -0.021 0.000 2.353 138 I HA -0.273 3.898 4.170 0.002 0.000 0.248 138 I C 2.357 178.476 176.117 0.003 0.000 1.119 138 I CA 0.617 61.900 61.300 -0.029 0.000 1.417 138 I CB -0.088 37.868 38.000 -0.073 0.000 1.078 138 I HN 0.169 nan 8.210 nan 0.000 0.421 139 L N 0.515 121.761 121.223 0.038 0.000 2.046 139 L HA -0.227 4.114 4.340 0.002 0.000 0.208 139 L C 2.578 179.516 176.870 0.113 0.000 1.077 139 L CA 1.480 56.344 54.840 0.039 0.000 0.747 139 L CB -0.422 41.656 42.059 0.031 0.000 0.896 139 L HN 0.165 nan 8.230 nan 0.000 0.432 140 K N -0.615 119.903 120.400 0.197 0.000 2.063 140 K HA -0.214 4.107 4.320 0.002 0.000 0.208 140 K C 2.092 178.748 176.600 0.093 0.000 1.048 140 K CA 1.062 57.459 56.287 0.184 0.000 0.928 140 K CB -0.164 32.405 32.500 0.115 0.000 0.713 140 K HN 0.326 nan 8.250 nan 0.000 0.442 141 Q N 0.492 120.326 119.800 0.056 0.000 2.181 141 Q HA -0.151 4.190 4.340 0.002 0.000 0.205 141 Q C 2.048 178.065 176.000 0.029 0.000 0.980 141 Q CA 1.324 57.147 55.803 0.033 0.000 0.862 141 Q CB -0.142 28.606 28.738 0.016 0.000 0.905 141 Q HN 0.583 nan 8.270 nan 0.000 0.429 142 I N -5.543 115.040 120.570 0.022 0.000 3.956 142 I HA 0.423 4.594 4.170 0.002 0.000 0.333 142 I C 0.970 177.096 176.117 0.015 0.000 1.302 142 I CA 0.588 61.894 61.300 0.010 0.000 1.122 142 I CB 0.622 38.615 38.000 -0.011 0.000 1.013 142 I HN 0.083 nan 8.210 nan 0.000 0.405 143 G N 0.708 109.529 108.800 0.035 0.000 2.154 143 G HA2 0.158 4.119 3.960 0.002 0.000 0.186 143 G HA3 0.158 4.119 3.960 0.002 0.000 0.186 143 G C 0.617 175.534 174.900 0.028 0.000 1.000 143 G CA -0.279 44.847 45.100 0.043 0.000 0.664 143 G HN 1.485 nan 8.290 nan 0.000 0.513 144 G N -1.007 107.780 108.800 -0.021 0.000 2.710 144 G HA2 0.218 4.179 3.960 0.002 0.000 0.668 144 G HA3 0.218 4.179 3.960 0.002 0.000 0.668 144 G C -0.961 173.735 174.900 -0.340 0.000 1.320 144 G CA 0.197 45.151 45.100 -0.244 0.000 0.860 144 G HN 0.568 nan 8.290 nan 0.000 0.538 145 P HA -0.041 nan 4.420 nan 0.000 0.216 145 P C 1.589 178.796 177.300 -0.155 0.000 1.153 145 P CA 1.940 64.848 63.100 -0.320 0.000 0.858 145 P CB 0.006 31.507 31.700 -0.331 0.000 0.789 146 E N -0.585 119.543 120.200 -0.120 0.000 2.085 146 E HA -0.149 4.202 4.350 0.002 0.000 0.194 146 E C 2.105 178.683 176.600 -0.037 0.000 0.994 146 E CA 1.403 57.772 56.400 -0.051 0.000 0.801 146 E CB -0.480 29.207 29.700 -0.022 0.000 0.743 146 E HN 0.196 nan 8.360 nan 0.000 0.453 147 S N 0.693 116.366 115.700 -0.044 0.000 2.383 147 S HA -0.113 4.358 4.470 0.002 0.000 0.227 147 S C 1.851 176.435 174.600 -0.027 0.000 1.026 147 S CA 0.521 58.707 58.200 -0.024 0.000 0.981 147 S CB -0.108 63.083 63.200 -0.016 0.000 0.818 147 S HN 0.155 nan 8.310 nan 0.000 0.472 148 L N 2.190 123.379 121.223 -0.056 0.000 2.056 148 L HA 0.035 4.376 4.340 0.002 0.000 0.207 148 L C 2.090 178.947 176.870 -0.022 0.000 1.078 148 L CA 1.862 56.672 54.840 -0.051 0.000 0.749 148 L CB -0.592 41.409 42.059 -0.097 0.000 0.901 148 L HN 0.105 nan 8.230 nan 0.000 0.433 149 K N -0.088 120.299 120.400 -0.022 0.000 2.009 149 K HA -0.293 4.028 4.320 0.002 0.000 0.210 149 K C 2.342 178.947 176.600 0.009 0.000 1.049 149 K CA 2.093 58.381 56.287 0.002 0.000 0.929 149 K CB -0.260 32.243 32.500 0.005 0.000 0.714 149 K HN 0.380 nan 8.250 nan 0.000 0.440 150 K N 0.388 120.791 120.400 0.005 0.000 2.074 150 K HA -0.185 4.136 4.320 0.002 0.000 0.209 150 K C 1.634 178.246 176.600 0.020 0.000 1.048 150 K CA 1.766 58.060 56.287 0.010 0.000 0.926 150 K CB 0.049 32.554 32.500 0.008 0.000 0.713 150 K HN 0.174 nan 8.250 nan 0.000 0.444 151 E N 0.803 121.022 120.200 0.031 0.000 2.152 151 E HA -0.115 4.235 4.350 0.002 0.000 0.192 151 E C 2.160 178.811 176.600 0.084 0.000 0.983 151 E CA 0.677 57.113 56.400 0.060 0.000 0.818 151 E CB -0.073 29.673 29.700 0.076 0.000 0.758 151 E HN 0.412 nan 8.360 nan 0.000 0.467 152 L N 0.712 121.979 121.223 0.074 0.000 2.056 152 L HA -0.114 4.227 4.340 0.002 0.000 0.207 152 L C 2.517 179.403 176.870 0.027 0.000 1.078 152 L CA 0.860 55.743 54.840 0.071 0.000 0.749 152 L CB -0.458 41.636 42.059 0.058 0.000 0.901 152 L HN 0.010 nan 8.230 nan 0.000 0.433 153 R N 0.903 121.413 120.500 0.018 0.000 2.117 153 R HA -0.167 4.174 4.340 0.002 0.000 0.243 153 R C 2.068 178.364 176.300 -0.007 0.000 1.143 153 R CA 1.270 57.371 56.100 0.003 0.000 0.968 153 R CB -0.595 29.707 30.300 0.003 0.000 0.863 153 R HN 0.442 nan 8.270 nan 0.000 0.444 154 K N 0.821 121.221 120.400 -0.001 0.000 2.283 154 K HA -0.046 4.275 4.320 0.002 0.000 0.202 154 K C 1.897 178.473 176.600 -0.039 0.000 1.048 154 K CA 0.957 57.237 56.287 -0.012 0.000 0.948 154 K CB -0.115 32.386 32.500 0.002 0.000 0.742 154 K HN 0.342 nan 8.250 nan 0.000 0.458 155 I N -3.391 117.143 120.570 -0.061 0.000 3.812 155 I HA 0.252 4.423 4.170 0.002 0.000 0.320 155 I C 0.756 176.813 176.117 -0.101 0.000 1.276 155 I CA 0.308 61.532 61.300 -0.127 0.000 1.164 155 I CB 0.224 38.061 38.000 -0.273 0.000 1.009 155 I HN 0.123 nan 8.210 nan 0.000 0.431 156 G N 1.230 109.993 108.800 -0.061 0.000 2.159 156 G HA2 -0.266 3.694 3.960 0.002 0.000 0.227 156 G HA3 -0.266 3.694 3.960 0.002 0.000 0.227 156 G C -0.177 174.698 174.900 -0.042 0.000 0.986 156 G CA 0.187 45.257 45.100 -0.050 0.000 0.651 156 G HN 0.554 nan 8.290 nan 0.000 0.523 157 D N 0.936 121.317 120.400 -0.033 0.000 2.411 157 D HA 0.407 5.048 4.640 0.002 0.000 0.225 157 D C 1.100 177.396 176.300 -0.007 0.000 1.156 157 D CA -0.351 53.638 54.000 -0.019 0.000 0.874 157 D CB 0.525 41.323 40.800 -0.003 0.000 1.034 157 D HN 0.304 nan 8.370 nan 0.000 0.502 158 E N 2.565 122.758 120.200 -0.012 0.000 2.474 158 E HA -0.005 4.346 4.350 0.002 0.000 0.195 158 E C 1.262 177.862 176.600 0.000 0.000 1.039 158 E CA 0.040 56.436 56.400 -0.007 0.000 0.881 158 E CB 1.230 30.921 29.700 -0.014 0.000 0.970 158 E HN 0.380 nan 8.360 nan 0.000 0.486 159 V N 0.141 120.059 119.914 0.006 0.000 2.690 159 V HA 0.057 4.178 4.120 0.002 0.000 0.240 159 V C 0.800 176.928 176.094 0.057 0.000 1.078 159 V CA 0.840 63.150 62.300 0.017 0.000 1.102 159 V CB 0.412 32.236 31.823 0.002 0.000 0.800 159 V HN -0.000 nan 8.190 nan 0.000 0.479 160 T N 3.183 117.784 114.554 0.078 0.000 2.902 160 T HA 0.087 4.438 4.350 0.002 0.000 0.301 160 T C 0.142 174.948 174.700 0.175 0.000 1.012 160 T CA 0.452 62.646 62.100 0.156 0.000 1.151 160 T CB -0.253 68.669 68.868 0.090 0.000 0.946 160 T HN 0.469 nan 8.240 nan 0.000 0.542 161 N N 4.623 123.505 118.700 0.302 0.000 2.841 161 N HA 0.229 4.970 4.740 0.002 0.000 0.257 161 N C -2.903 172.771 175.510 0.273 0.000 1.396 161 N CA -1.449 51.721 53.050 0.201 0.000 0.823 161 N CB 1.484 40.020 38.487 0.082 0.000 1.162 161 N HN 0.296 nan 8.380 nan 0.000 0.503 162 P HA 0.195 nan 4.420 nan 0.000 0.276 162 P C 0.217 177.572 177.300 0.091 0.000 1.235 162 P CA 0.109 63.358 63.100 0.248 0.000 0.772 162 P CB 1.441 33.193 31.700 0.086 0.000 0.871 163 E N 2.157 122.398 120.200 0.069 0.000 2.475 163 E HA 0.126 4.477 4.350 0.002 0.000 0.205 163 E C 0.359 176.958 176.600 -0.001 0.000 0.822 163 E CA 0.292 56.700 56.400 0.013 0.000 1.240 163 E CB 0.497 30.203 29.700 0.010 0.000 1.222 163 E HN 0.430 nan 8.360 nan 0.000 0.581 164 R N 0.024 120.541 120.500 0.028 0.000 2.668 164 R HA 0.405 4.746 4.340 0.002 0.000 0.279 164 R C 0.791 177.120 176.300 0.049 0.000 0.976 164 R CA -0.465 55.678 56.100 0.071 0.000 0.978 164 R CB 0.979 31.337 30.300 0.097 0.000 1.133 164 R HN -0.067 nan 8.270 nan 0.000 0.484 165 F N -0.056 119.923 119.950 0.048 0.000 2.134 165 F HA -0.147 4.381 4.527 0.001 0.000 0.299 165 F C 1.431 177.261 175.800 0.051 0.000 1.097 165 F CA 1.012 59.036 58.000 0.041 0.000 1.264 165 F CB 0.256 39.270 39.000 0.023 0.000 1.001 165 F HN 0.307 nan 8.300 nan 0.000 0.479 166 C N 2.163 121.610 119.300 0.246 0.000 2.653 166 C HA 0.453 4.914 4.460 0.002 0.000 0.291 166 C C -2.409 172.663 174.990 0.136 0.000 1.064 166 C CA -2.427 56.693 59.018 0.170 0.000 1.469 166 C CB -0.893 26.936 27.740 0.148 0.000 1.861 166 C HN -0.072 nan 8.230 nan 0.000 0.434 167 P HA 0.184 nan 4.420 nan 0.000 0.266 167 P C -0.791 176.554 177.300 0.076 0.000 1.195 167 P CA 0.771 63.927 63.100 0.093 0.000 0.768 167 P CB 0.430 32.194 31.700 0.106 0.000 0.838 168 E N 2.621 122.854 120.200 0.054 0.000 2.283 168 E HA 0.303 4.654 4.350 0.002 0.000 0.258 168 E C -1.456 175.178 176.600 0.055 0.000 0.893 168 E CA -0.933 55.502 56.400 0.059 0.000 0.798 168 E CB 0.733 30.469 29.700 0.061 0.000 1.242 168 E HN 0.148 nan 8.360 nan 0.000 0.414 169 L N 5.564 126.833 121.223 0.077 0.000 2.385 169 L HA 0.249 4.590 4.340 0.002 0.000 0.281 169 L C 0.538 177.514 176.870 0.176 0.000 1.106 169 L CA 0.341 55.244 54.840 0.105 0.000 0.856 169 L CB 0.261 42.404 42.059 0.140 0.000 1.186 169 L HN 0.661 nan 8.230 nan 0.000 0.453 170 N N 2.848 121.631 118.700 0.138 0.000 2.182 170 N HA -0.045 4.696 4.740 0.002 0.000 0.186 170 N C -0.368 175.308 175.510 0.276 0.000 1.036 170 N CA 0.672 53.819 53.050 0.162 0.000 0.850 170 N CB 0.138 38.675 38.487 0.083 0.000 1.010 170 N HN 0.669 nan 8.380 nan 0.000 0.432 171 E N -1.327 119.062 120.200 0.315 0.000 7.481 171 E HA -0.089 4.262 4.350 0.002 0.000 0.194 171 E C -0.242 176.244 176.600 -0.191 0.000 0.897 171 E CA -0.029 56.402 56.400 0.053 0.000 1.689 171 E CB -0.990 28.721 29.700 0.019 0.000 0.894 171 E HN -0.001 nan 8.360 nan 0.000 0.265 172 V N 3.914 123.656 119.914 -0.287 0.000 3.125 172 V HA 0.219 4.340 4.120 0.002 0.000 0.249 172 V C 0.831 176.775 176.094 -0.251 0.000 1.113 172 V CA 1.312 63.344 62.300 -0.447 0.000 1.106 172 V CB -0.067 31.520 31.823 -0.393 0.000 0.768 172 V HN 0.697 nan 8.190 nan 0.000 0.468 173 N N 2.166 120.775 118.700 -0.151 0.000 2.256 173 N HA -0.035 4.706 4.740 0.002 0.000 0.277 173 N C -1.127 174.306 175.510 -0.129 0.000 1.362 173 N CA -0.162 52.819 53.050 -0.115 0.000 0.861 173 N CB 1.011 39.453 38.487 -0.075 0.000 1.136 173 N HN 0.357 nan 8.380 nan 0.000 0.492 174 P HA -0.138 nan 4.420 nan 0.000 0.215 174 P C 1.339 178.568 177.300 -0.118 0.000 1.157 174 P CA 1.242 64.255 63.100 -0.145 0.000 0.868 174 P CB -0.218 31.401 31.700 -0.135 0.000 0.788 175 G N 0.698 109.443 108.800 -0.091 0.000 2.697 175 G HA2 -0.254 3.707 3.960 0.002 0.000 0.223 175 G HA3 -0.254 3.707 3.960 0.002 0.000 0.223 175 G C 0.648 175.504 174.900 -0.074 0.000 1.083 175 G CA 0.561 45.617 45.100 -0.073 0.000 0.722 175 G HN 0.557 nan 8.290 nan 0.000 0.604 176 E N -0.442 119.705 120.200 -0.088 0.000 2.166 176 E HA 0.473 4.824 4.350 0.002 0.000 0.275 176 E C 0.341 176.881 176.600 -0.100 0.000 0.941 176 E CA -0.268 56.081 56.400 -0.084 0.000 0.784 176 E CB 1.483 31.138 29.700 -0.075 0.000 1.115 176 E HN 0.057 nan 8.360 nan 0.000 0.399 177 T N 0.384 114.887 114.554 -0.085 0.000 3.084 177 T HA -0.004 4.347 4.350 0.002 0.000 0.270 177 T C 0.383 175.025 174.700 -0.096 0.000 1.008 177 T CA -0.572 61.475 62.100 -0.089 0.000 0.900 177 T CB 0.146 68.977 68.868 -0.062 0.000 1.084 177 T HN 0.535 nan 8.240 nan 0.000 0.538 178 Q N 1.900 121.644 119.800 -0.093 0.000 2.300 178 Q HA 0.080 4.421 4.340 0.002 0.000 0.280 178 Q C -0.594 175.287 176.000 -0.198 0.000 1.033 178 Q CA 0.357 56.102 55.803 -0.098 0.000 0.903 178 Q CB 0.081 28.781 28.738 -0.062 0.000 1.195 178 Q HN 0.362 nan 8.270 nan 0.000 0.386 179 D N 0.869 121.120 120.400 -0.249 0.000 2.837 179 D HA -0.142 4.499 4.640 0.002 0.000 0.230 179 D C -0.435 175.122 176.300 -1.239 0.000 1.152 179 D CA 1.667 55.242 54.000 -0.709 0.000 0.736 179 D CB -1.381 39.128 40.800 -0.485 0.000 1.084 179 D HN 0.861 nan 8.370 nan 0.000 0.429 180 T N -3.921 110.270 114.554 -0.605 0.000 2.940 180 T HA 0.739 5.090 4.350 0.002 0.000 0.288 180 T C 0.078 174.788 174.700 0.018 0.000 1.033 180 T CA -0.274 61.619 62.100 -0.346 0.000 1.033 180 T CB 3.217 71.986 68.868 -0.165 0.000 1.079 180 T HN 0.048 nan 8.240 nan 0.000 0.496 181 S N -0.159 115.642 115.700 0.168 0.000 2.843 181 S HA 0.815 5.286 4.470 0.002 0.000 0.301 181 S C -0.889 173.807 174.600 0.161 0.000 1.206 181 S CA -0.256 58.073 58.200 0.215 0.000 0.875 181 S CB 1.167 64.564 63.200 0.328 0.000 1.248 181 S HN 1.399 nan 8.310 nan 0.000 0.555 182 T N -0.861 113.764 114.554 0.118 0.000 2.930 182 T HA 0.776 5.127 4.350 0.002 0.000 0.290 182 T C 1.281 176.026 174.700 0.074 0.000 1.052 182 T CA -0.098 62.068 62.100 0.111 0.000 1.017 182 T CB 1.096 69.985 68.868 0.035 0.000 1.137 182 T HN 0.992 nan 8.240 nan 0.000 0.511 183 A N 1.186 124.049 122.820 0.071 0.000 1.892 183 A HA -0.124 4.197 4.320 0.002 0.000 0.218 183 A C 2.400 180.004 177.584 0.034 0.000 1.188 183 A CA 2.003 54.071 52.037 0.050 0.000 0.631 183 A CB -0.964 18.072 19.000 0.060 0.000 0.822 183 A HN 0.949 nan 8.150 nan 0.000 0.447 184 R N -0.480 119.938 120.500 -0.137 0.000 2.091 184 R HA -0.134 4.207 4.340 0.002 0.000 0.238 184 R C 2.314 178.470 176.300 -0.241 0.000 1.136 184 R CA 1.583 57.373 56.100 -0.516 0.000 0.959 184 R CB -0.432 29.406 30.300 -0.771 0.000 0.856 184 R HN 0.461 nan 8.270 nan 0.000 0.437 185 A N 1.004 123.750 122.820 -0.124 0.000 1.898 185 A HA -0.097 4.224 4.320 0.002 0.000 0.216 185 A C 2.227 179.807 177.584 -0.007 0.000 1.181 185 A CA 1.060 53.062 52.037 -0.059 0.000 0.620 185 A CB -0.465 18.523 19.000 -0.020 0.000 0.819 185 A HN 0.342 nan 8.150 nan 0.000 0.442 186 L N -0.165 121.071 121.223 0.023 0.000 2.093 186 L HA -0.144 4.197 4.340 0.002 0.000 0.208 186 L C 2.692 179.593 176.870 0.052 0.000 1.085 186 L CA 1.384 56.247 54.840 0.039 0.000 0.755 186 L CB -0.535 41.550 42.059 0.044 0.000 0.904 186 L HN 0.453 nan 8.230 nan 0.000 0.435 187 V N -2.323 117.639 119.914 0.080 0.000 2.453 187 V HA -0.207 3.913 4.120 0.002 0.000 0.247 187 V C 2.277 178.424 176.094 0.087 0.000 1.048 187 V CA 2.308 64.678 62.300 0.116 0.000 1.049 187 V CB -0.549 31.419 31.823 0.242 0.000 0.672 187 V HN 0.397 nan 8.190 nan 0.000 0.457 188 T N 0.691 115.276 114.554 0.052 0.000 2.708 188 T HA -0.139 4.212 4.350 0.002 0.000 0.266 188 T C 2.110 176.807 174.700 -0.006 0.000 1.037 188 T CA 2.154 64.262 62.100 0.014 0.000 1.146 188 T CB -0.429 68.415 68.868 -0.040 0.000 0.865 188 T HN 0.605 nan 8.240 nan 0.000 0.435 189 S N 0.891 116.596 115.700 0.009 0.000 2.387 189 S HA 0.150 4.621 4.470 0.002 0.000 0.226 189 S C 1.931 176.599 174.600 0.113 0.000 1.026 189 S CA 0.364 58.578 58.200 0.023 0.000 0.972 189 S CB -0.384 62.858 63.200 0.071 0.000 0.814 189 S HN 0.328 nan 8.310 nan 0.000 0.477 190 L N 1.616 122.909 121.223 0.116 0.000 2.017 190 L HA -0.116 4.225 4.340 0.002 0.000 0.208 190 L C 2.708 179.646 176.870 0.112 0.000 1.073 190 L CA 1.513 56.439 54.840 0.145 0.000 0.745 190 L CB -0.344 41.765 42.059 0.084 0.000 0.894 190 L HN 0.274 nan 8.230 nan 0.000 0.432 191 R N -0.147 120.384 120.500 0.051 0.000 2.105 191 R HA -0.217 4.124 4.340 0.002 0.000 0.239 191 R C 2.152 178.455 176.300 0.005 0.000 1.135 191 R CA 1.556 57.671 56.100 0.023 0.000 0.967 191 R CB -0.285 30.021 30.300 0.011 0.000 0.861 191 R HN 0.507 nan 8.270 nan 0.000 0.442 192 A N 0.247 123.034 122.820 -0.056 0.000 1.902 192 A HA -0.157 4.164 4.320 0.002 0.000 0.217 192 A C 1.892 179.360 177.584 -0.193 0.000 1.181 192 A CA 1.313 53.244 52.037 -0.176 0.000 0.623 192 A CB -0.610 18.199 19.000 -0.318 0.000 0.818 192 A HN 0.363 nan 8.150 nan 0.000 0.443 193 F N -0.397 119.563 119.950 0.016 0.000 2.149 193 F HA 0.114 4.642 4.527 0.001 0.000 0.294 193 F C 2.731 178.553 175.800 0.037 0.000 1.095 193 F CA 0.962 58.977 58.000 0.025 0.000 1.276 193 F CB -0.525 38.490 39.000 0.025 0.000 1.023 193 F HN 0.239 nan 8.300 nan 0.000 0.480 194 A N -1.449 121.516 122.820 0.241 0.000 2.030 194 A HA 0.141 4.462 4.320 0.002 0.000 0.215 194 A C 1.641 179.310 177.584 0.142 0.000 1.164 194 A CA 1.141 53.287 52.037 0.182 0.000 0.697 194 A CB -0.128 18.971 19.000 0.166 0.000 0.827 194 A HN 0.285 nan 8.150 nan 0.000 0.457 195 L N -1.671 119.610 121.223 0.097 0.000 2.953 195 L HA 0.323 4.664 4.340 0.002 0.000 0.258 195 L C 1.125 178.023 176.870 0.047 0.000 1.100 195 L CA 0.611 55.499 54.840 0.080 0.000 0.971 195 L CB -0.372 41.715 42.059 0.046 0.000 1.474 195 L HN 0.329 nan 8.230 nan 0.000 0.540 196 E N -0.448 119.765 120.200 0.021 0.000 3.400 196 E HA 0.125 4.476 4.350 0.002 0.000 0.416 196 E C -0.209 176.391 176.600 -0.000 0.000 0.439 196 E CA -0.261 56.138 56.400 -0.002 0.000 2.569 196 E CB 0.422 30.104 29.700 -0.030 0.000 2.190 196 E HN -0.030 nan 8.360 nan 0.000 0.497 197 D N -0.311 120.075 120.400 -0.024 0.000 2.538 197 D HA 0.090 4.731 4.640 0.002 0.000 0.231 197 D C 0.334 176.619 176.300 -0.025 0.000 1.229 197 D CA 0.062 54.054 54.000 -0.014 0.000 0.828 197 D CB 0.551 41.342 40.800 -0.015 0.000 1.035 197 D HN 0.049 nan 8.370 nan 0.000 0.495 198 K N -0.018 120.347 120.400 -0.058 0.000 2.366 198 K HA 0.141 4.462 4.320 0.002 0.000 0.198 198 K C 0.829 177.468 176.600 0.065 0.000 1.044 198 K CA 0.310 56.549 56.287 -0.080 0.000 0.973 198 K CB 1.013 33.297 32.500 -0.359 0.000 0.767 198 K HN 0.229 nan 8.250 nan 0.000 0.475 199 L N 2.130 123.415 121.223 0.103 0.000 2.354 199 L HA 0.348 4.689 4.340 0.002 0.000 0.269 199 L C -2.364 174.547 176.870 0.069 0.000 1.005 199 L CA -2.287 52.629 54.840 0.126 0.000 0.819 199 L CB 2.236 44.401 42.059 0.177 0.000 1.311 199 L HN -0.142 nan 8.230 nan 0.000 0.423 200 P HA 0.086 nan 4.420 nan 0.000 0.274 200 P C 0.429 177.744 177.300 0.024 0.000 1.231 200 P CA -0.411 62.707 63.100 0.031 0.000 0.790 200 P CB 1.096 32.811 31.700 0.025 0.000 0.951 201 S N 1.097 116.805 115.700 0.013 0.000 2.400 201 S HA -0.210 4.261 4.470 0.002 0.000 0.232 201 S C 1.449 176.042 174.600 -0.012 0.000 1.025 201 S CA 1.156 59.359 58.200 0.005 0.000 0.993 201 S CB -0.918 62.282 63.200 -0.000 0.000 0.808 201 S HN 0.519 nan 8.310 nan 0.000 0.478 202 E N 1.525 121.715 120.200 -0.018 0.000 2.106 202 E HA -0.077 4.274 4.350 0.002 0.000 0.192 202 E C 2.160 178.729 176.600 -0.052 0.000 0.984 202 E CA 1.061 57.438 56.400 -0.038 0.000 0.806 202 E CB -0.123 29.557 29.700 -0.033 0.000 0.750 202 E HN 0.638 nan 8.360 nan 0.000 0.458 203 K N 0.615 121.001 120.400 -0.024 0.000 2.155 203 K HA -0.056 4.265 4.320 0.002 0.000 0.203 203 K C 2.216 178.803 176.600 -0.022 0.000 1.052 203 K CA 0.431 56.703 56.287 -0.025 0.000 0.948 203 K CB -0.057 32.457 32.500 0.023 0.000 0.728 203 K HN -0.049 nan 8.250 nan 0.000 0.448 204 R N 1.846 122.353 120.500 0.012 0.000 2.120 204 R HA -0.173 4.168 4.340 0.002 0.000 0.234 204 R C 1.555 177.849 176.300 -0.011 0.000 1.123 204 R CA 1.555 57.677 56.100 0.037 0.000 0.975 204 R CB 0.057 30.390 30.300 0.055 0.000 0.866 204 R HN 0.242 nan 8.270 nan 0.000 0.446 205 E N 0.213 120.378 120.200 -0.057 0.000 2.110 205 E HA -0.175 4.176 4.350 0.002 0.000 0.193 205 E C 1.985 178.460 176.600 -0.209 0.000 0.988 205 E CA 1.263 57.599 56.400 -0.107 0.000 0.804 205 E CB -0.012 29.621 29.700 -0.111 0.000 0.745 205 E HN 0.359 nan 8.360 nan 0.000 0.458 206 L N 0.292 121.331 121.223 -0.307 0.000 2.093 206 L HA -0.143 4.198 4.340 0.002 0.000 0.208 206 L C 2.458 178.955 176.870 -0.621 0.000 1.085 206 L CA 0.320 54.756 54.840 -0.673 0.000 0.755 206 L CB -0.359 41.161 42.059 -0.899 0.000 0.904 206 L HN 0.203 nan 8.230 nan 0.000 0.435 207 L N 0.237 121.355 121.223 -0.175 0.000 2.042 207 L HA -0.202 4.139 4.340 0.002 0.000 0.210 207 L C 2.269 179.211 176.870 0.120 0.000 1.076 207 L CA 1.834 56.754 54.840 0.133 0.000 0.749 207 L CB -0.309 41.840 42.059 0.150 0.000 0.893 207 L HN 0.074 nan 8.230 nan 0.000 0.432 208 I N -0.522 120.075 120.570 0.045 0.000 2.286 208 I HA -0.232 3.938 4.170 0.002 0.000 0.245 208 I C 2.147 178.284 176.117 0.035 0.000 1.104 208 I CA 1.516 62.873 61.300 0.096 0.000 1.397 208 I CB -0.262 37.797 38.000 0.097 0.000 1.072 208 I HN 0.391 nan 8.210 nan 0.000 0.417 209 D N -0.032 120.312 120.400 -0.093 0.000 2.117 209 D HA -0.241 4.400 4.640 0.002 0.000 0.197 209 D C 2.046 178.348 176.300 0.003 0.000 0.987 209 D CA 1.380 55.310 54.000 -0.117 0.000 0.829 209 D CB -0.057 40.597 40.800 -0.244 0.000 0.961 209 D HN 0.237 nan 8.370 nan 0.000 0.460 210 W N 0.476 121.787 121.300 0.017 0.000 2.355 210 W HA -0.039 4.622 4.660 0.001 0.000 0.309 210 W C 2.336 178.865 176.519 0.017 0.000 1.206 210 W CA 0.537 57.891 57.345 0.015 0.000 1.284 210 W CB -1.004 28.464 29.460 0.013 0.000 1.145 210 W HN 0.193 nan 8.180 nan 0.000 0.502 211 M N 0.051 119.815 119.600 0.273 0.000 2.175 211 M HA -0.181 4.300 4.480 0.002 0.000 0.264 211 M C 2.002 178.391 176.300 0.149 0.000 1.063 211 M CA 1.515 56.924 55.300 0.181 0.000 1.119 211 M CB -0.580 32.125 32.600 0.175 0.000 1.377 211 M HN -0.129 nan 8.290 nan 0.000 0.415 212 K N 0.094 120.580 120.400 0.143 0.000 2.152 212 K HA -0.117 4.204 4.320 0.002 0.000 0.206 212 K C 1.309 177.956 176.600 0.078 0.000 1.048 212 K CA 1.099 57.452 56.287 0.110 0.000 0.933 212 K CB 0.012 32.537 32.500 0.041 0.000 0.721 212 K HN 0.338 nan 8.250 nan 0.000 0.447 213 R N 0.862 121.411 120.500 0.082 0.000 2.552 213 R HA 0.083 4.424 4.340 0.002 0.000 0.314 213 R C -0.175 176.141 176.300 0.026 0.000 1.041 213 R CA -0.389 55.745 56.100 0.057 0.000 1.076 213 R CB -0.022 30.324 30.300 0.077 0.000 1.290 213 R HN 0.094 nan 8.270 nan 0.000 0.563 214 N N 1.630 120.347 118.700 0.027 0.000 2.293 214 N HA -0.113 4.628 4.740 0.002 0.000 0.253 214 N C 1.173 176.622 175.510 -0.102 0.000 1.248 214 N CA 0.774 53.801 53.050 -0.039 0.000 0.845 214 N CB 1.045 39.528 38.487 -0.007 0.000 1.073 214 N HN 0.137 nan 8.380 nan 0.000 0.464 215 T N -1.556 112.856 114.554 -0.236 0.000 3.065 215 T HA -0.029 4.321 4.350 0.002 0.000 0.252 215 T C 1.328 175.953 174.700 -0.125 0.000 1.099 215 T CA 0.952 62.912 62.100 -0.232 0.000 1.063 215 T CB -0.469 68.128 68.868 -0.452 0.000 0.948 215 T HN 0.572 nan 8.240 nan 0.000 0.506 216 T N -2.154 112.343 114.554 -0.095 0.000 3.086 216 T HA 0.397 4.748 4.350 0.002 0.000 0.250 216 T C 1.539 176.226 174.700 -0.021 0.000 1.074 216 T CA 0.243 62.322 62.100 -0.036 0.000 0.988 216 T CB 0.060 68.918 68.868 -0.016 0.000 0.988 216 T HN 0.393 nan 8.240 nan 0.000 0.530 217 G N 0.586 109.373 108.800 -0.022 0.000 3.863 217 G HA2 0.257 4.218 3.960 0.002 0.000 0.290 217 G HA3 0.257 4.218 3.960 0.002 0.000 0.290 217 G C 0.381 175.279 174.900 -0.004 0.000 1.018 217 G CA -0.338 44.753 45.100 -0.015 0.000 0.824 217 G HN 0.257 nan 8.290 nan 0.000 0.507 218 D N 1.501 121.902 120.400 0.001 0.000 2.228 218 D HA -0.095 4.546 4.640 0.002 0.000 0.203 218 D C 2.306 178.612 176.300 0.009 0.000 0.988 218 D CA 1.375 55.380 54.000 0.010 0.000 0.864 218 D CB 0.177 40.986 40.800 0.014 0.000 0.928 218 D HN 0.397 nan 8.370 nan 0.000 0.469 219 A N -1.069 121.756 122.820 0.008 0.000 2.390 219 A HA 0.279 4.600 4.320 0.002 0.000 0.232 219 A C 1.030 178.608 177.584 -0.010 0.000 1.233 219 A CA -0.077 51.965 52.037 0.009 0.000 0.907 219 A CB 0.248 19.264 19.000 0.026 0.000 0.967 219 A HN 0.020 nan 8.150 nan 0.000 0.512 220 L N -1.368 119.842 121.223 -0.020 0.000 2.644 220 L HA 0.438 4.779 4.340 0.002 0.000 0.187 220 L C 1.911 178.758 176.870 -0.039 0.000 1.767 220 L CA 0.155 54.969 54.840 -0.042 0.000 3.065 220 L CB -0.878 41.149 42.059 -0.053 0.000 2.923 220 L HN 0.164 nan 8.230 nan 0.000 0.799 221 I N -0.346 120.202 120.570 -0.037 0.000 2.264 221 I HA -0.261 3.910 4.170 0.002 0.000 0.248 221 I C 2.605 178.715 176.117 -0.012 0.000 1.111 221 I CA 1.186 62.469 61.300 -0.029 0.000 1.382 221 I CB -0.237 37.749 38.000 -0.024 0.000 1.060 221 I HN 0.394 nan 8.210 nan 0.000 0.418 222 R N 0.656 121.158 120.500 0.004 0.000 2.105 222 R HA -0.155 4.186 4.340 0.002 0.000 0.239 222 R C 2.255 178.556 176.300 0.002 0.000 1.135 222 R CA 1.583 57.696 56.100 0.021 0.000 0.967 222 R CB -0.404 29.913 30.300 0.029 0.000 0.861 222 R HN 0.364 nan 8.270 nan 0.000 0.442 223 A N 0.013 122.827 122.820 -0.011 0.000 2.206 223 A HA 0.057 4.378 4.320 0.002 0.000 0.211 223 A C 1.725 179.286 177.584 -0.039 0.000 1.158 223 A CA 1.107 53.133 52.037 -0.017 0.000 0.761 223 A CB -0.022 18.972 19.000 -0.010 0.000 0.801 223 A HN 0.423 nan 8.150 nan 0.000 0.473 224 G N -1.170 107.599 108.800 -0.052 0.000 3.502 224 G HA2 0.439 4.400 3.960 0.002 0.000 0.267 224 G HA3 0.439 4.400 3.960 0.002 0.000 0.267 224 G C -0.232 174.594 174.900 -0.122 0.000 1.090 224 G CA 0.140 45.194 45.100 -0.076 0.000 0.795 224 G HN 0.191 nan 8.290 nan 0.000 0.535 225 V N 0.991 120.826 119.914 -0.132 0.000 2.823 225 V HA 0.477 4.598 4.120 0.002 0.000 0.312 225 V C -2.171 173.758 176.094 -0.275 0.000 1.072 225 V CA -1.663 60.495 62.300 -0.238 0.000 0.937 225 V CB 3.048 34.819 31.823 -0.086 0.000 1.013 225 V HN 0.042 nan 8.190 nan 0.000 0.430 226 P HA 0.225 nan 4.420 nan 0.000 0.272 226 P C -0.855 176.396 177.300 -0.082 0.000 1.230 226 P CA -0.465 62.440 63.100 -0.325 0.000 0.788 226 P CB 0.329 31.756 31.700 -0.455 0.000 0.949 227 D N 0.512 120.928 120.400 0.028 0.000 2.571 227 D HA 0.218 4.859 4.640 0.002 0.000 0.231 227 D C 1.593 178.052 176.300 0.264 0.000 1.133 227 D CA 2.189 56.262 54.000 0.122 0.000 0.862 227 D CB -0.074 40.776 40.800 0.083 0.000 1.179 227 D HN 0.699 nan 8.370 nan 0.000 0.474 228 G N 1.440 110.397 108.800 0.262 0.000 2.176 228 G HA2 -0.251 3.710 3.960 0.002 0.000 0.232 228 G HA3 -0.251 3.710 3.960 0.002 0.000 0.232 228 G C -0.326 174.750 174.900 0.294 0.000 0.986 228 G CA -0.331 44.915 45.100 0.243 0.000 0.643 228 G HN 0.377 nan 8.290 nan 0.000 0.522 229 W N 2.384 123.718 121.300 0.056 0.000 2.342 229 W HA 0.667 5.327 4.660 0.001 0.000 0.310 229 W C 0.591 177.182 176.519 0.121 0.000 1.128 229 W CA -1.193 56.207 57.345 0.091 0.000 1.322 229 W CB 0.492 29.996 29.460 0.073 0.000 1.251 229 W HN 0.149 nan 8.180 nan 0.000 0.439 230 E N 1.386 121.765 120.200 0.298 0.000 2.392 230 E HA 0.268 4.619 4.350 0.002 0.000 0.264 230 E C -0.706 176.160 176.600 0.443 0.000 1.024 230 E CA 0.157 56.725 56.400 0.280 0.000 0.903 230 E CB 1.021 30.797 29.700 0.127 0.000 0.963 230 E HN 0.122 nan 8.360 nan 0.000 0.432 231 V N 1.847 121.967 119.914 0.343 0.000 2.760 231 V HA 0.535 4.656 4.120 0.002 0.000 0.309 231 V C -0.679 175.597 176.094 0.304 0.000 1.077 231 V CA -0.840 61.649 62.300 0.314 0.000 0.910 231 V CB 1.868 33.801 31.823 0.183 0.000 1.008 231 V HN 0.736 nan 8.190 nan 0.000 0.424 232 A N 3.940 126.964 122.820 0.339 0.000 2.287 232 A HA 0.859 5.180 4.320 0.002 0.000 0.317 232 A C -0.720 176.944 177.584 0.133 0.000 1.220 232 A CA -0.410 51.784 52.037 0.262 0.000 0.835 232 A CB 0.718 19.947 19.000 0.382 0.000 1.180 232 A HN 0.926 nan 8.150 nan 0.000 0.500 233 D N 1.471 121.929 120.400 0.095 0.000 2.583 233 D HA 0.605 5.246 4.640 0.002 0.000 0.248 233 D C -1.215 175.107 176.300 0.037 0.000 1.209 233 D CA -0.602 53.428 54.000 0.050 0.000 0.848 233 D CB 1.889 42.707 40.800 0.030 0.000 1.431 233 D HN 0.254 nan 8.370 nan 0.000 0.436 234 K N 0.428 120.836 120.400 0.014 0.000 2.482 234 K HA 0.437 4.758 4.320 0.002 0.000 0.251 234 K C -0.847 175.742 176.600 -0.018 0.000 0.936 234 K CA -0.362 55.925 56.287 -0.000 0.000 0.791 234 K CB 1.689 34.188 32.500 -0.002 0.000 1.213 234 K HN 0.602 nan 8.250 nan 0.000 0.428 235 T N -0.201 114.337 114.554 -0.027 0.000 2.912 235 T HA 0.885 5.236 4.350 0.002 0.000 0.280 235 T C 0.282 174.954 174.700 -0.046 0.000 0.989 235 T CA -0.639 61.431 62.100 -0.049 0.000 0.995 235 T CB 1.635 70.468 68.868 -0.057 0.000 1.077 235 T HN 0.603 nan 8.240 nan 0.000 0.531 236 G N -1.037 107.715 108.800 -0.079 0.000 2.704 236 G HA2 0.758 4.719 3.960 0.002 0.000 0.293 236 G HA3 0.758 4.719 3.960 0.002 0.000 0.293 236 G C -1.658 173.158 174.900 -0.139 0.000 1.421 236 G CA -0.597 44.466 45.100 -0.060 0.000 0.870 236 G HN 1.148 nan 8.290 nan 0.000 0.492 237 A N -0.883 121.873 122.820 -0.106 0.000 2.594 237 A HA 1.099 5.420 4.320 0.002 0.000 0.295 237 A C -0.328 177.251 177.584 -0.009 0.000 1.071 237 A CA 0.187 52.129 52.037 -0.158 0.000 0.685 237 A CB 1.533 20.415 19.000 -0.197 0.000 1.285 237 A HN 2.538 nan 8.150 nan 0.000 0.405 241 Y N 0.768 121.109 120.300 0.068 0.000 3.491 241 Y HA -0.181 4.370 4.550 0.002 0.000 0.215 241 Y C 1.271 177.235 175.900 0.107 0.000 1.219 241 Y CA 1.342 59.485 58.100 0.072 0.000 1.485 241 Y CB -1.831 36.661 38.460 0.054 0.000 1.450 241 Y HN 1.655 nan 8.280 nan 0.000 0.603 242 G N 0.326 109.264 108.800 0.231 0.000 2.341 242 G HA2 -0.316 3.645 3.960 0.002 0.000 0.292 242 G HA3 -0.316 3.645 3.960 0.002 0.000 0.292 242 G C 0.168 175.227 174.900 0.265 0.000 1.021 242 G CA 0.576 45.837 45.100 0.270 0.000 0.905 242 G HN 0.535 nan 8.290 nan 0.000 0.508 243 T N -0.200 114.484 114.554 0.216 0.000 2.851 243 T HA 0.556 4.907 4.350 0.002 0.000 0.298 243 T C 0.417 175.066 174.700 -0.086 0.000 0.977 243 T CA 0.202 62.368 62.100 0.109 0.000 1.126 243 T CB 1.386 70.323 68.868 0.114 0.000 0.916 243 T HN 0.595 nan 8.240 nan 0.000 0.529 244 R N 2.965 123.367 120.500 -0.163 0.000 2.518 244 R HA 0.406 4.747 4.340 0.002 0.000 0.287 244 R C -1.672 174.481 176.300 -0.245 0.000 1.135 244 R CA -0.536 55.337 56.100 -0.380 0.000 0.967 244 R CB 0.403 30.388 30.300 -0.526 0.000 1.212 244 R HN 0.486 nan 8.270 nan 0.000 0.422 245 N N 1.718 120.289 118.700 -0.215 0.000 2.265 245 N HA 0.473 5.214 4.740 0.002 0.000 0.300 245 N C -1.757 173.673 175.510 -0.134 0.000 1.148 245 N CA -0.658 52.294 53.050 -0.164 0.000 0.772 245 N CB 2.060 40.487 38.487 -0.101 0.000 1.434 245 N HN 0.514 nan 8.380 nan 0.000 0.481 246 D N 0.450 120.783 120.400 -0.112 0.000 2.977 246 D HA 0.428 5.069 4.640 0.002 0.000 0.220 246 D C -1.042 175.223 176.300 -0.059 0.000 1.267 246 D CA -0.464 53.489 54.000 -0.077 0.000 0.884 246 D CB 1.310 42.064 40.800 -0.076 0.000 1.667 246 D HN 0.490 nan 8.370 nan 0.000 0.536 247 I N -0.045 120.504 120.570 -0.035 0.000 2.530 247 I HA 0.996 5.167 4.170 0.002 0.000 0.297 247 I C -0.822 175.289 176.117 -0.011 0.000 1.011 247 I CA -0.754 60.534 61.300 -0.021 0.000 1.107 247 I CB 1.994 39.990 38.000 -0.006 0.000 1.285 247 I HN 0.399 nan 8.210 nan 0.000 0.436 248 A N 5.922 128.730 122.820 -0.019 0.000 2.602 248 A HA 0.856 5.177 4.320 0.002 0.000 0.290 248 A C -1.245 176.295 177.584 -0.073 0.000 1.114 248 A CA -0.728 51.296 52.037 -0.022 0.000 0.683 248 A CB 1.602 20.593 19.000 -0.014 0.000 1.281 248 A HN 0.741 nan 8.150 nan 0.000 0.416 249 I N 0.452 120.945 120.570 -0.129 0.000 2.530 249 I HA 0.554 4.725 4.170 0.002 0.000 0.297 249 I C -0.990 174.882 176.117 -0.409 0.000 1.011 249 I CA -0.453 60.617 61.300 -0.384 0.000 1.107 249 I CB 1.890 39.538 38.000 -0.587 0.000 1.285 249 I HN 0.452 nan 8.210 nan 0.000 0.436 250 I N 4.445 124.752 120.570 -0.438 0.000 2.478 250 I HA 0.286 4.457 4.170 0.002 0.000 0.287 250 I C -1.097 174.906 176.117 -0.191 0.000 1.042 250 I CA -0.434 60.811 61.300 -0.091 0.000 1.067 250 I CB 1.804 39.839 38.000 0.058 0.000 1.233 250 I HN 0.420 nan 8.210 nan 0.000 0.431 251 W N 8.113 129.445 121.300 0.055 0.000 2.314 251 W HA 0.317 4.978 4.660 0.002 0.000 0.310 251 W C -2.225 174.128 176.519 -0.275 0.000 1.075 251 W CA -1.496 55.809 57.345 -0.066 0.000 1.253 251 W CB 1.548 30.958 29.460 -0.083 0.000 1.238 251 W HN 0.162 nan 8.180 nan 0.000 0.440 255 K N 0.857 121.124 120.400 -0.222 0.000 2.376 255 K HA 0.679 5.000 4.320 0.002 0.000 0.257 255 K C 0.121 176.659 176.600 -0.104 0.000 0.939 255 K CA -0.058 56.156 56.287 -0.121 0.000 0.809 255 K CB 2.236 34.690 32.500 -0.077 0.000 1.121 255 K HN 0.330 nan 8.250 nan 0.000 0.425 256 G N 1.745 110.514 108.800 -0.053 0.000 2.409 256 G HA2 -0.137 3.824 3.960 0.002 0.000 0.421 256 G HA3 -0.137 3.824 3.960 0.002 0.000 0.421 256 G C -1.625 173.280 174.900 0.009 0.000 1.259 256 G CA -1.023 44.062 45.100 -0.025 0.000 1.011 256 G HN 0.566 nan 8.290 nan 0.000 0.497 257 D N 2.314 122.713 120.400 -0.002 0.000 2.302 257 D HA 0.471 5.112 4.640 0.002 0.000 0.248 257 D C -1.614 174.645 176.300 -0.067 0.000 1.094 257 D CA -0.403 53.594 54.000 -0.004 0.000 0.897 257 D CB 1.421 42.215 40.800 -0.011 0.000 1.200 257 D HN 0.292 nan 8.370 nan 0.000 0.429 258 P HA 0.066 nan 4.420 nan 0.000 0.272 258 P C -0.389 176.760 177.300 -0.251 0.000 1.240 258 P CA -0.380 62.485 63.100 -0.392 0.000 0.791 258 P CB 0.898 32.092 31.700 -0.843 0.000 0.978 259 V N 1.738 121.505 119.914 -0.246 0.000 2.483 259 V HA 0.311 4.432 4.120 0.002 0.000 0.295 259 V C 0.359 176.331 176.094 -0.203 0.000 1.035 259 V CA -0.735 61.468 62.300 -0.162 0.000 0.896 259 V CB 1.901 33.679 31.823 -0.075 0.000 0.986 259 V HN 0.446 nan 8.190 nan 0.000 0.447 260 V N 7.037 126.859 119.914 -0.154 0.000 2.459 260 V HA 0.844 4.965 4.120 0.002 0.000 0.295 260 V C -1.154 174.888 176.094 -0.088 0.000 1.029 260 V CA -0.479 61.748 62.300 -0.122 0.000 0.874 260 V CB 1.487 33.257 31.823 -0.089 0.000 0.985 260 V HN 0.785 nan 8.190 nan 0.000 0.438 261 L N 6.263 127.447 121.223 -0.065 0.000 2.431 261 L HA 1.005 5.346 4.340 0.002 0.000 0.266 261 L C -0.442 176.414 176.870 -0.023 0.000 0.978 261 L CA -0.149 54.655 54.840 -0.059 0.000 0.822 261 L CB 1.856 43.872 42.059 -0.072 0.000 1.310 261 L HN 1.019 nan 8.230 nan 0.000 0.409 262 A N 4.446 127.267 122.820 0.001 0.000 2.318 262 A HA 0.799 5.120 4.320 0.002 0.000 0.317 262 A C -1.380 176.162 177.584 -0.070 0.000 1.159 262 A CA -0.540 51.486 52.037 -0.018 0.000 0.799 262 A CB 1.508 20.521 19.000 0.021 0.000 1.194 262 A HN 0.605 nan 8.150 nan 0.000 0.479 263 V N 4.203 124.049 119.914 -0.112 0.000 2.357 263 V HA 0.444 4.565 4.120 0.002 0.000 0.284 263 V C -0.319 175.629 176.094 -0.244 0.000 1.018 263 V CA -0.170 62.028 62.300 -0.170 0.000 0.841 263 V CB 0.740 32.477 31.823 -0.143 0.000 0.991 263 V HN 0.761 nan 8.190 nan 0.000 0.437 264 L N 4.372 125.349 121.223 -0.410 0.000 2.342 264 L HA 0.932 5.273 4.340 0.002 0.000 0.271 264 L C 0.000 176.422 176.870 -0.747 0.000 1.008 264 L CA -0.379 54.078 54.840 -0.637 0.000 0.818 264 L CB 2.274 43.729 42.059 -1.006 0.000 1.296 264 L HN 0.759 nan 8.230 nan 0.000 0.427 265 S N 0.357 115.776 115.700 -0.469 0.000 2.537 265 S HA 0.858 5.329 4.470 0.002 0.000 0.270 265 S C -0.868 173.807 174.600 0.124 0.000 1.142 265 S CA -0.562 57.553 58.200 -0.142 0.000 0.870 265 S CB 2.030 65.184 63.200 -0.077 0.000 1.112 265 S HN 0.774 nan 8.310 nan 0.000 0.466 266 S N 1.481 117.366 115.700 0.308 0.000 2.638 266 S HA 0.834 5.305 4.470 0.002 0.000 0.274 266 S C -0.999 173.742 174.600 0.235 0.000 1.157 266 S CA -1.176 57.192 58.200 0.280 0.000 0.826 266 S CB 1.564 64.947 63.200 0.304 0.000 1.139 266 S HN 0.968 nan 8.310 nan 0.000 0.474 267 R N -0.125 120.514 120.500 0.232 0.000 2.919 267 R HA 0.496 4.837 4.340 0.002 0.000 0.260 267 R C -0.416 176.024 176.300 0.235 0.000 1.067 267 R CA -0.659 55.564 56.100 0.206 0.000 1.003 267 R CB 0.677 31.087 30.300 0.183 0.000 1.192 267 R HN 0.823 nan 8.270 nan 0.000 0.488 268 D N -0.075 120.439 120.400 0.191 0.000 2.349 268 D HA 0.017 4.658 4.640 0.002 0.000 0.215 268 D C -0.266 176.194 176.300 0.266 0.000 1.016 268 D CA 0.514 54.637 54.000 0.205 0.000 0.870 268 D CB 0.314 41.187 40.800 0.122 0.000 0.917 268 D HN 0.122 nan 8.370 nan 0.000 0.524 269 K N 0.121 120.627 120.400 0.177 0.000 2.259 269 K HA 0.263 4.584 4.320 0.002 0.000 0.249 269 K C 0.757 177.170 176.600 -0.313 0.000 0.942 269 K CA -0.802 55.493 56.287 0.014 0.000 0.816 269 K CB 2.748 35.241 32.500 -0.013 0.000 1.155 269 K HN -0.252 nan 8.250 nan 0.000 0.428 270 K N 1.435 121.446 120.400 -0.648 0.000 2.026 270 K HA -0.215 4.106 4.320 0.002 0.000 0.208 270 K C 0.749 177.043 176.600 -0.511 0.000 1.048 270 K CA 1.784 57.380 56.287 -1.150 0.000 0.929 270 K CB 0.026 32.054 32.500 -0.785 0.000 0.713 270 K HN 0.592 nan 8.250 nan 0.000 0.439 271 D N 0.770 121.004 120.400 -0.277 0.000 2.360 271 D HA -0.215 4.426 4.640 0.002 0.000 0.192 271 D C 0.323 176.564 176.300 -0.099 0.000 1.025 271 D CA 1.382 55.296 54.000 -0.143 0.000 0.903 271 D CB -0.365 40.376 40.800 -0.099 0.000 0.900 271 D HN 0.397 nan 8.370 nan 0.000 0.452 272 A N 0.535 123.303 122.820 -0.087 0.000 2.462 272 A HA 0.184 4.505 4.320 0.002 0.000 0.243 272 A C 0.832 178.411 177.584 -0.008 0.000 1.076 272 A CA 0.055 52.081 52.037 -0.019 0.000 0.773 272 A CB 0.652 19.674 19.000 0.036 0.000 1.010 272 A HN -0.145 nan 8.150 nan 0.000 0.493 273 K N -0.268 120.103 120.400 -0.047 0.000 2.526 273 K HA 0.645 4.966 4.320 0.002 0.000 0.256 273 K C -0.621 175.923 176.600 -0.094 0.000 1.035 273 K CA -0.261 55.917 56.287 -0.181 0.000 1.011 273 K CB 0.509 32.843 32.500 -0.277 0.000 1.343 273 K HN 0.715 nan 8.250 nan 0.000 0.510 274 Y N -2.261 118.060 120.300 0.036 0.000 2.665 274 Y HA 0.606 5.157 4.550 0.001 0.000 0.336 274 Y C -0.792 175.140 175.900 0.053 0.000 1.085 274 Y CA -1.572 56.557 58.100 0.047 0.000 1.096 274 Y CB 1.062 39.537 38.460 0.026 0.000 1.301 274 Y HN 0.306 nan 8.280 nan 0.000 0.493 275 D N 0.424 120.997 120.400 0.290 0.000 2.549 275 D HA 0.234 4.875 4.640 0.002 0.000 0.251 275 D C -0.136 176.255 176.300 0.152 0.000 1.153 275 D CA -0.388 53.746 54.000 0.222 0.000 0.861 275 D CB 1.365 42.344 40.800 0.299 0.000 1.207 275 D HN 0.626 nan 8.370 nan 0.000 0.543 276 D N 2.494 122.994 120.400 0.166 0.000 2.190 276 D HA -0.207 4.434 4.640 0.002 0.000 0.200 276 D C 1.546 177.814 176.300 -0.055 0.000 0.992 276 D CA 1.017 55.046 54.000 0.048 0.000 0.854 276 D CB 0.268 41.108 40.800 0.067 0.000 0.936 276 D HN 0.367 nan 8.370 nan 0.000 0.462 277 K N 0.680 121.066 120.400 -0.024 0.000 2.113 277 K HA -0.162 4.159 4.320 0.002 0.000 0.208 277 K C 1.921 178.291 176.600 -0.385 0.000 1.047 277 K CA 0.500 56.747 56.287 -0.067 0.000 0.928 277 K CB -0.614 31.984 32.500 0.164 0.000 0.716 277 K HN 0.121 nan 8.250 nan 0.000 0.446 278 L N 0.360 121.086 121.223 -0.828 0.000 2.013 278 L HA -0.204 4.137 4.340 0.002 0.000 0.212 278 L C 1.781 178.365 176.870 -0.475 0.000 1.073 278 L CA 1.800 55.953 54.840 -1.147 0.000 0.753 278 L CB -0.513 41.005 42.059 -0.901 0.000 0.890 278 L HN 0.193 nan 8.230 nan 0.000 0.432 279 I N 0.077 120.473 120.570 -0.289 0.000 2.202 279 I HA -0.180 3.991 4.170 0.002 0.000 0.242 279 I C 2.740 178.782 176.117 -0.126 0.000 1.091 279 I CA 1.419 62.615 61.300 -0.174 0.000 1.368 279 I CB -2.193 35.723 38.000 -0.141 0.000 1.058 279 I HN 0.379 nan 8.210 nan 0.000 0.410 280 A N 0.585 123.336 122.820 -0.116 0.000 1.902 280 A HA -0.172 4.149 4.320 0.002 0.000 0.217 280 A C 2.204 179.745 177.584 -0.071 0.000 1.181 280 A CA 1.405 53.397 52.037 -0.075 0.000 0.623 280 A CB -0.426 18.543 19.000 -0.052 0.000 0.818 280 A HN 0.363 nan 8.150 nan 0.000 0.443 281 E N -0.112 120.033 120.200 -0.093 0.000 2.106 281 E HA -0.078 4.273 4.350 0.002 0.000 0.192 281 E C 2.328 178.905 176.600 -0.038 0.000 0.984 281 E CA 1.159 57.528 56.400 -0.051 0.000 0.806 281 E CB -0.598 29.105 29.700 0.004 0.000 0.750 281 E HN 0.569 nan 8.360 nan 0.000 0.458 282 A N 0.838 123.639 122.820 -0.032 0.000 1.972 282 A HA -0.143 4.178 4.320 0.002 0.000 0.219 282 A C 2.414 180.068 177.584 0.116 0.000 1.169 282 A CA 1.914 54.015 52.037 0.107 0.000 0.635 282 A CB -0.794 18.256 19.000 0.083 0.000 0.810 282 A HN 0.218 nan 8.150 nan 0.000 0.446 283 T N 0.046 114.608 114.554 0.013 0.000 2.746 283 T HA -0.137 4.213 4.350 0.002 0.000 0.267 283 T C 1.913 176.594 174.700 -0.032 0.000 1.039 283 T CA 1.740 63.834 62.100 -0.010 0.000 1.142 283 T CB -0.192 68.650 68.868 -0.043 0.000 0.866 283 T HN 0.561 nan 8.240 nan 0.000 0.444 284 K N 0.558 120.925 120.400 -0.055 0.000 2.063 284 K HA -0.069 4.252 4.320 0.002 0.000 0.208 284 K C 2.311 178.858 176.600 -0.087 0.000 1.048 284 K CA 1.039 57.275 56.287 -0.084 0.000 0.928 284 K CB -0.468 31.983 32.500 -0.081 0.000 0.713 284 K HN 0.149 nan 8.250 nan 0.000 0.442 285 V N 0.938 120.797 119.914 -0.092 0.000 2.343 285 V HA -0.236 3.885 4.120 0.002 0.000 0.247 285 V C 2.255 178.303 176.094 -0.075 0.000 1.051 285 V CA 1.538 63.730 62.300 -0.178 0.000 1.036 285 V CB -0.393 31.171 31.823 -0.431 0.000 0.654 285 V HN 0.101 nan 8.190 nan 0.000 0.451 286 V N -0.611 119.343 119.914 0.067 0.000 2.332 286 V HA -0.299 3.822 4.120 0.002 0.000 0.248 286 V C 2.485 178.582 176.094 0.004 0.000 1.055 286 V CA 2.019 64.376 62.300 0.097 0.000 1.038 286 V CB -0.568 31.306 31.823 0.084 0.000 0.651 286 V HN 0.411 nan 8.190 nan 0.000 0.450 287 M N -0.907 118.669 119.600 -0.039 0.000 2.156 287 M HA -0.047 4.433 4.480 0.002 0.000 0.264 287 M C 2.145 178.407 176.300 -0.064 0.000 1.067 287 M CA 1.456 56.716 55.300 -0.067 0.000 1.131 287 M CB -1.186 31.326 32.600 -0.147 0.000 1.368 287 M HN 0.210 nan 8.290 nan 0.000 0.416 288 K N 0.260 120.615 120.400 -0.076 0.000 2.032 288 K HA -0.054 4.267 4.320 0.002 0.000 0.209 288 K C 2.012 178.584 176.600 -0.046 0.000 1.048 288 K CA 1.659 57.906 56.287 -0.067 0.000 0.927 288 K CB -0.506 31.942 32.500 -0.085 0.000 0.712 288 K HN 0.334 nan 8.250 nan 0.000 0.441 289 A N 1.017 123.812 122.820 -0.042 0.000 1.930 289 A HA -0.076 4.245 4.320 0.002 0.000 0.217 289 A C 2.205 179.785 177.584 -0.006 0.000 1.175 289 A CA 1.036 53.060 52.037 -0.022 0.000 0.627 289 A CB -0.443 18.557 19.000 -0.000 0.000 0.815 289 A HN 0.196 nan 8.150 nan 0.000 0.443 290 L N -0.445 120.775 121.223 -0.005 0.000 2.395 290 L HA -0.023 4.318 4.340 0.002 0.000 0.218 290 L C 0.854 177.731 176.870 0.012 0.000 1.130 290 L CA -0.124 54.716 54.840 -0.000 0.000 0.826 290 L CB -0.447 41.611 42.059 -0.001 0.000 0.941 290 L HN 0.305 nan 8.230 nan 0.000 0.451 291 N N 0.000 118.707 118.700 0.012 0.000 1.763 291 N HA 0.000 4.741 4.740 0.002 0.000 0.220 291 N CA 0.000 53.063 53.050 0.022 0.000 0.885 291 N CB 0.000 38.501 38.487 0.023 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667