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 2okj_1_B DATA FIRST_RESID 93 DATA SEQUENCE TDFSNLFARD LLPAKNGEEQ TVQFLLEVVD ILLNYVRKTF DRSTKVLDFH DATA SEQUENCE HPHQLLEGME GFNLELSDHP ESLEQILVDC RDTLKYGVRT GHPRFFNQLS DATA SEQUENCE TGLDIIGLAG EWLTSTANTN MFTYEIAPVF VLMEQITLKK MREIVGWSSK DATA SEQUENCE DGDGIFSPGG AISNMYSIMA ARYKYFPEVK TKGMAAVPKL VLFTSEQSHY DATA SEQUENCE SIKKAGAALG FGTDNVILIK CNERGKIIPA DFEAKILEAK QKGYVPFYVN DATA SEQUENCE ATAGTTVYGA FDPIQEIADI CEKYNLWLHV DAAWGGGLLM SRKHRHKLNG DATA SEQUENCE IERANSVTWN PHXMMGVLLQ CSAILVKEKG ILQGCNQMCA GYLFQPDKQY DATA SEQUENCE DVSYDTGDKA IQCGRHVDIF KFWLMWKAKG TVGFENQINK CLELAEYLYA DATA SEQUENCE KIKNREEFEM VFNGEPEHTN VCFWYIPQSL RGVPDSPQRR EKLHKVAPKI DATA SEQUENCE KALMMESGTT MVGYQPQGDK ANFFRMVISN PAATQSDIDF LIEEIERLGQ DATA SEQUENCE DLHH 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 93 T HA 0.000 nan 4.350 nan 0.000 0.228 93 T C 0.000 174.674 174.700 -0.043 0.000 1.109 93 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 93 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 94 D N -0.149 120.214 120.400 -0.061 0.000 2.634 94 D HA 0.325 4.876 4.640 -0.150 0.000 0.262 94 D C 1.368 177.554 176.300 -0.190 0.000 1.354 94 D CA 0.208 54.111 54.000 -0.162 0.000 1.028 94 D CB -0.097 40.567 40.800 -0.226 0.000 1.061 94 D HN 0.286 nan 8.370 nan 0.000 0.387 95 F N 0.811 120.742 119.950 -0.032 0.000 2.407 95 F HA -0.036 4.402 4.527 -0.148 0.000 0.299 95 F C 2.427 178.149 175.800 -0.130 0.000 1.097 95 F CA 0.906 58.873 58.000 -0.056 0.000 1.422 95 F CB 0.032 39.032 39.000 -0.001 0.000 1.067 95 F HN 0.054 nan 8.300 nan 0.000 0.539 96 S N -0.928 114.804 115.700 0.054 0.000 2.555 96 S HA -0.095 4.286 4.470 -0.150 0.000 0.230 96 S C 0.905 175.438 174.600 -0.111 0.000 0.978 96 S CA 0.828 59.002 58.200 -0.042 0.000 0.934 96 S CB -0.587 62.611 63.200 -0.004 0.000 0.766 96 S HN 0.440 nan 8.310 nan 0.000 0.533 97 N N 0.130 118.776 118.700 -0.089 0.000 2.200 97 N HA 0.426 5.076 4.740 -0.150 0.000 0.224 97 N C -0.907 174.577 175.510 -0.043 0.000 1.179 97 N CA -0.119 52.905 53.050 -0.043 0.000 0.877 97 N CB 0.609 39.103 38.487 0.012 0.000 1.072 97 N HN 0.297 nan 8.380 nan 0.000 0.519 98 L N 0.456 121.569 121.223 -0.183 0.000 2.342 98 L HA 0.584 4.834 4.340 -0.150 0.000 0.271 98 L C -1.006 175.644 176.870 -0.367 0.000 1.008 98 L CA -0.800 53.983 54.840 -0.095 0.000 0.818 98 L CB 1.378 43.444 42.059 0.012 0.000 1.296 98 L HN -0.072 nan 8.230 nan 0.000 0.427 99 F N -0.638 119.309 119.950 -0.005 0.000 2.611 99 F HA 0.476 4.914 4.527 -0.149 0.000 0.324 99 F C 0.992 176.740 175.800 -0.087 0.000 1.061 99 F CA -0.591 57.386 58.000 -0.038 0.000 0.954 99 F CB 1.807 40.796 39.000 -0.019 0.000 1.301 99 F HN 0.486 nan 8.300 nan 0.000 0.482 100 A N 1.149 124.008 122.820 0.065 0.000 1.978 100 A HA -0.171 4.059 4.320 -0.150 0.000 0.220 100 A C 2.144 179.727 177.584 -0.001 0.000 1.170 100 A CA 1.873 53.877 52.037 -0.054 0.000 0.636 100 A CB -0.827 18.135 19.000 -0.063 0.000 0.810 100 A HN 0.805 nan 8.150 nan 0.000 0.448 101 R N -0.651 119.882 120.500 0.055 0.000 2.237 101 R HA -0.085 4.165 4.340 -0.150 0.000 0.219 101 R C 0.201 176.519 176.300 0.031 0.000 1.080 101 R CA 1.500 57.618 56.100 0.030 0.000 0.995 101 R CB -0.486 29.823 30.300 0.014 0.000 0.875 101 R HN 0.336 nan 8.270 nan 0.000 0.462 102 D N 1.024 121.457 120.400 0.054 0.000 2.348 102 D HA 0.127 4.677 4.640 -0.150 0.000 0.211 102 D C 0.834 177.148 176.300 0.023 0.000 0.998 102 D CA 0.295 54.322 54.000 0.045 0.000 0.873 102 D CB 0.234 41.080 40.800 0.077 0.000 0.925 102 D HN 0.208 nan 8.370 nan 0.000 0.524 103 L N 0.596 121.821 121.223 0.002 0.000 2.454 103 L HA 0.252 4.502 4.340 -0.150 0.000 0.256 103 L C 0.758 177.632 176.870 0.005 0.000 1.136 103 L CA -0.917 53.922 54.840 -0.002 0.000 0.804 103 L CB 0.768 42.800 42.059 -0.045 0.000 1.181 103 L HN -0.233 nan 8.230 nan 0.000 0.469 104 L N 2.201 123.433 121.223 0.015 0.000 2.559 104 L HA -0.029 4.221 4.340 -0.150 0.000 0.282 104 L C -1.060 175.815 176.870 0.008 0.000 1.232 104 L CA -0.788 54.060 54.840 0.014 0.000 0.885 104 L CB 0.070 42.142 42.059 0.021 0.000 1.131 104 L HN 0.549 nan 8.230 nan 0.000 0.498 105 P HA 0.046 nan 4.420 nan 0.000 0.245 105 P C 0.135 177.439 177.300 0.006 0.000 1.212 105 P CA -0.023 63.081 63.100 0.007 0.000 0.774 105 P CB 0.210 31.913 31.700 0.005 0.000 0.999 106 A N 0.785 123.609 122.820 0.007 0.000 2.540 106 A HA 0.362 4.592 4.320 -0.150 0.000 0.239 106 A C 0.885 178.474 177.584 0.008 0.000 1.061 106 A CA 0.043 52.084 52.037 0.007 0.000 0.758 106 A CB -0.444 18.561 19.000 0.009 0.000 0.991 106 A HN 0.381 nan 8.150 nan 0.000 0.502 107 K N 1.631 122.034 120.400 0.006 0.000 2.530 107 K HA 0.397 4.627 4.320 -0.150 0.000 0.280 107 K C 1.038 177.642 176.600 0.007 0.000 1.004 107 K CA 1.287 57.577 56.287 0.006 0.000 1.071 107 K CB -1.844 30.659 32.500 0.004 0.000 0.876 107 K HN 2.558 nan 8.250 nan 0.000 0.487 108 N N 0.299 119.004 118.700 0.008 0.000 2.710 108 N HA -0.134 4.516 4.740 -0.150 0.000 0.249 108 N C 1.378 176.895 175.510 0.012 0.000 1.059 108 N CA 2.009 55.064 53.050 0.009 0.000 0.720 108 N CB -1.754 36.736 38.487 0.006 0.000 0.983 108 N HN 1.809 nan 8.380 nan 0.000 0.544 109 G N -1.629 107.181 108.800 0.016 0.000 3.233 109 G HA2 0.259 4.129 3.960 -0.150 0.000 0.227 109 G HA3 0.259 4.129 3.960 -0.150 0.000 0.227 109 G C 0.905 175.824 174.900 0.031 0.000 1.175 109 G CA 1.067 46.181 45.100 0.022 0.000 0.781 109 G HN 0.856 nan 8.290 nan 0.000 0.542 110 E N 0.431 120.647 120.200 0.027 0.000 2.038 110 E HA -0.171 4.090 4.350 -0.150 0.000 0.195 110 E C 2.608 179.233 176.600 0.041 0.000 1.000 110 E CA 1.677 58.095 56.400 0.031 0.000 0.803 110 E CB 0.028 29.741 29.700 0.022 0.000 0.750 110 E HN 0.460 nan 8.360 nan 0.000 0.448 111 E N 0.811 121.031 120.200 0.034 0.000 2.106 111 E HA -0.231 4.029 4.350 -0.150 0.000 0.192 111 E C 1.796 178.433 176.600 0.061 0.000 0.984 111 E CA 1.560 57.983 56.400 0.038 0.000 0.806 111 E CB -0.687 29.025 29.700 0.020 0.000 0.750 111 E HN 0.470 nan 8.360 nan 0.000 0.458 112 Q N -0.351 119.487 119.800 0.063 0.000 2.172 112 Q HA -0.060 4.190 4.340 -0.150 0.000 0.200 112 Q C 2.542 178.660 176.000 0.196 0.000 0.964 112 Q CA 1.631 57.496 55.803 0.104 0.000 0.855 112 Q CB -0.038 28.736 28.738 0.061 0.000 0.918 112 Q HN 0.541 nan 8.270 nan 0.000 0.444 113 T N 0.927 115.566 114.554 0.142 0.000 2.708 113 T HA -0.113 4.147 4.350 -0.150 0.000 0.266 113 T C 2.110 176.918 174.700 0.180 0.000 1.037 113 T CA 1.234 63.431 62.100 0.163 0.000 1.146 113 T CB -0.249 68.675 68.868 0.094 0.000 0.865 113 T HN 0.035 nan 8.240 nan 0.000 0.435 114 V N 1.632 121.618 119.914 0.119 0.000 2.287 114 V HA -0.185 3.845 4.120 -0.150 0.000 0.248 114 V C 2.818 178.976 176.094 0.105 0.000 1.053 114 V CA 1.563 63.914 62.300 0.086 0.000 1.027 114 V CB -0.580 31.278 31.823 0.057 0.000 0.646 114 V HN 0.395 nan 8.190 nan 0.000 0.447 115 Q N -1.060 118.838 119.800 0.164 0.000 2.084 115 Q HA -0.179 4.072 4.340 -0.150 0.000 0.202 115 Q C 2.087 178.269 176.000 0.303 0.000 0.978 115 Q CA 1.856 57.794 55.803 0.224 0.000 0.844 115 Q CB -0.629 28.255 28.738 0.243 0.000 0.898 115 Q HN 0.681 nan 8.270 nan 0.000 0.426 116 F N 1.175 121.256 119.950 0.219 0.000 2.069 116 F HA -0.193 4.244 4.527 -0.150 0.000 0.298 116 F C 2.001 177.726 175.800 -0.124 0.000 1.113 116 F CA 1.248 59.221 58.000 -0.044 0.000 1.214 116 F CB -0.391 38.594 39.000 -0.024 0.000 0.978 116 F HN -0.016 nan 8.300 nan 0.000 0.474 117 L N -0.152 120.969 121.223 -0.171 0.000 2.083 117 L HA -0.240 4.010 4.340 -0.150 0.000 0.209 117 L C 2.516 179.206 176.870 -0.300 0.000 1.083 117 L CA 1.116 55.775 54.840 -0.302 0.000 0.752 117 L CB -0.743 41.258 42.059 -0.098 0.000 0.899 117 L HN 0.261 nan 8.230 nan 0.000 0.433 118 L N -0.758 120.366 121.223 -0.166 0.000 2.141 118 L HA -0.165 4.085 4.340 -0.150 0.000 0.209 118 L C 2.674 179.446 176.870 -0.164 0.000 1.094 118 L CA 0.851 55.616 54.840 -0.125 0.000 0.763 118 L CB -0.408 41.630 42.059 -0.035 0.000 0.908 118 L HN 0.266 nan 8.230 nan 0.000 0.437 119 E N -0.254 119.811 120.200 -0.224 0.000 2.106 119 E HA -0.134 4.126 4.350 -0.150 0.000 0.192 119 E C 2.353 178.739 176.600 -0.357 0.000 0.984 119 E CA 0.975 57.217 56.400 -0.263 0.000 0.806 119 E CB -0.170 29.334 29.700 -0.328 0.000 0.750 119 E HN 0.305 nan 8.360 nan 0.000 0.458 120 V N 1.062 120.656 119.914 -0.533 0.000 2.261 120 V HA -0.213 3.817 4.120 -0.150 0.000 0.246 120 V C 2.606 178.501 176.094 -0.333 0.000 1.047 120 V CA 1.319 63.324 62.300 -0.491 0.000 1.015 120 V CB -0.637 30.808 31.823 -0.630 0.000 0.642 120 V HN 0.052 nan 8.190 nan 0.000 0.446 121 V N 0.241 119.958 119.914 -0.329 0.000 2.324 121 V HA -0.327 3.703 4.120 -0.150 0.000 0.250 121 V C 2.421 178.453 176.094 -0.104 0.000 1.060 121 V CA 2.392 64.538 62.300 -0.256 0.000 1.042 121 V CB -0.691 30.990 31.823 -0.237 0.000 0.650 121 V HN 0.631 nan 8.190 nan 0.000 0.450 122 D N -0.132 120.206 120.400 -0.104 0.000 2.123 122 D HA -0.155 4.395 4.640 -0.150 0.000 0.196 122 D C 2.068 178.347 176.300 -0.034 0.000 0.992 122 D CA 1.501 55.471 54.000 -0.049 0.000 0.833 122 D CB -0.005 40.760 40.800 -0.058 0.000 0.954 122 D HN 0.458 nan 8.370 nan 0.000 0.455 123 I N 0.621 121.144 120.570 -0.078 0.000 2.226 123 I HA -0.270 3.811 4.170 -0.150 0.000 0.245 123 I C 2.470 178.591 176.117 0.007 0.000 1.100 123 I CA 0.668 61.933 61.300 -0.058 0.000 1.374 123 I CB -0.150 37.779 38.000 -0.119 0.000 1.057 123 I HN 0.023 nan 8.210 nan 0.000 0.413 124 L N -0.539 120.688 121.223 0.006 0.000 2.109 124 L HA -0.181 4.070 4.340 -0.150 0.000 0.207 124 L C 2.461 179.465 176.870 0.223 0.000 1.086 124 L CA 0.647 55.557 54.840 0.117 0.000 0.760 124 L CB -0.528 41.611 42.059 0.134 0.000 0.910 124 L HN 0.218 nan 8.230 nan 0.000 0.437 125 L N 0.266 121.594 121.223 0.174 0.000 2.046 125 L HA -0.207 4.043 4.340 -0.150 0.000 0.208 125 L C 2.382 179.330 176.870 0.129 0.000 1.077 125 L CA 1.626 56.566 54.840 0.167 0.000 0.747 125 L CB -1.323 40.810 42.059 0.123 0.000 0.896 125 L HN 0.387 nan 8.230 nan 0.000 0.432 126 N N -1.186 117.574 118.700 0.099 0.000 2.104 126 N HA -0.295 4.355 4.740 -0.150 0.000 0.190 126 N C 2.165 177.733 175.510 0.097 0.000 1.024 126 N CA 1.330 54.425 53.050 0.075 0.000 0.853 126 N CB -0.105 38.410 38.487 0.046 0.000 1.008 126 N HN 0.385 nan 8.380 nan 0.000 0.424 127 Y N 1.530 121.835 120.300 0.010 0.000 2.200 127 Y HA -0.129 4.327 4.550 -0.156 0.000 0.290 127 Y C 2.341 178.250 175.900 0.016 0.000 1.137 127 Y CA 1.163 59.261 58.100 -0.003 0.000 1.163 127 Y CB -0.290 38.165 38.460 -0.008 0.000 0.988 127 Y HN -0.136 nan 8.280 nan 0.000 0.518 128 V N 0.763 120.795 119.914 0.195 0.000 2.295 128 V HA -0.336 3.694 4.120 -0.150 0.000 0.246 128 V C 2.376 178.571 176.094 0.168 0.000 1.049 128 V CA 2.296 64.701 62.300 0.174 0.000 1.024 128 V CB -0.621 31.340 31.823 0.231 0.000 0.648 128 V HN 0.352 nan 8.190 nan 0.000 0.447 129 R N 0.143 120.711 120.500 0.114 0.000 2.094 129 R HA -0.199 4.052 4.340 -0.150 0.000 0.239 129 R C 2.380 178.702 176.300 0.037 0.000 1.137 129 R CA 1.777 57.929 56.100 0.087 0.000 0.943 129 R CB -0.368 29.956 30.300 0.041 0.000 0.850 129 R HN 0.470 nan 8.270 nan 0.000 0.433 130 K N -0.437 119.925 120.400 -0.063 0.000 2.288 130 K HA -0.021 4.209 4.320 -0.150 0.000 0.201 130 K C 1.943 178.395 176.600 -0.247 0.000 1.048 130 K CA 1.108 57.313 56.287 -0.136 0.000 0.956 130 K CB 0.101 32.510 32.500 -0.150 0.000 0.746 130 K HN 0.142 nan 8.250 nan 0.000 0.461 131 T N 0.620 114.953 114.554 -0.369 0.000 2.788 131 T HA -0.098 4.163 4.350 -0.150 0.000 0.268 131 T C 1.037 175.333 174.700 -0.672 0.000 1.044 131 T CA 1.235 62.978 62.100 -0.594 0.000 1.139 131 T CB -0.127 68.277 68.868 -0.773 0.000 0.867 131 T HN 0.132 nan 8.240 nan 0.000 0.454 132 F N 0.718 120.520 119.950 -0.247 0.000 2.732 132 F HA 0.299 4.739 4.527 -0.145 0.000 0.303 132 F C 0.699 176.353 175.800 -0.244 0.000 1.110 132 F CA -0.689 57.168 58.000 -0.238 0.000 1.355 132 F CB 0.191 39.098 39.000 -0.155 0.000 1.081 132 F HN -0.032 nan 8.300 nan 0.000 0.565 133 D N 0.397 120.717 120.400 -0.134 0.000 2.274 133 D HA 0.196 4.746 4.640 -0.150 0.000 0.239 133 D C 1.106 177.290 176.300 -0.193 0.000 1.104 133 D CA -0.193 53.735 54.000 -0.120 0.000 0.840 133 D CB 0.927 41.684 40.800 -0.073 0.000 1.100 133 D HN 0.079 nan 8.370 nan 0.000 0.477 134 R N 2.299 122.702 120.500 -0.162 0.000 2.276 134 R HA 0.005 4.255 4.340 -0.150 0.000 0.203 134 R C 2.023 178.296 176.300 -0.044 0.000 1.017 134 R CA 1.004 57.020 56.100 -0.138 0.000 1.010 134 R CB 0.060 30.273 30.300 -0.145 0.000 0.900 134 R HN 0.503 nan 8.270 nan 0.000 0.469 135 S N 0.540 116.216 115.700 -0.040 0.000 2.428 135 S HA -0.032 4.348 4.470 -0.150 0.000 0.230 135 S C 1.108 175.712 174.600 0.007 0.000 1.014 135 S CA 0.865 59.054 58.200 -0.019 0.000 0.957 135 S CB -0.087 63.101 63.200 -0.021 0.000 0.784 135 S HN 0.125 nan 8.310 nan 0.000 0.499 136 T N 2.923 117.492 114.554 0.023 0.000 2.916 136 T HA 0.289 4.550 4.350 -0.150 0.000 0.303 136 T C 0.111 174.860 174.700 0.081 0.000 1.025 136 T CA -0.197 61.925 62.100 0.036 0.000 1.142 136 T CB 0.920 69.789 68.868 0.001 0.000 0.947 136 T HN 0.320 nan 8.240 nan 0.000 0.544 137 K N 1.742 122.140 120.400 -0.005 0.000 2.295 137 K HA 0.174 4.405 4.320 -0.150 0.000 0.270 137 K C 1.272 177.765 176.600 -0.177 0.000 1.011 137 K CA -0.525 55.718 56.287 -0.074 0.000 0.953 137 K CB 0.680 33.161 32.500 -0.032 0.000 0.956 137 K HN 0.271 nan 8.250 nan 0.000 0.477 138 V N 2.750 122.455 119.914 -0.348 0.000 2.343 138 V HA -0.149 3.881 4.120 -0.150 0.000 0.247 138 V C 0.804 176.829 176.094 -0.115 0.000 1.051 138 V CA 1.426 63.505 62.300 -0.367 0.000 1.036 138 V CB -0.890 30.750 31.823 -0.304 0.000 0.654 138 V HN 0.666 nan 8.190 nan 0.000 0.451 139 L N -2.896 118.303 121.223 -0.040 0.000 2.582 139 L HA 0.696 4.946 4.340 -0.150 0.000 0.257 139 L C -1.640 175.272 176.870 0.070 0.000 0.974 139 L CA -0.874 53.992 54.840 0.044 0.000 0.851 139 L CB 2.201 44.319 42.059 0.099 0.000 1.424 139 L HN -0.152 nan 8.230 nan 0.000 0.412 140 D N 2.077 122.544 120.400 0.112 0.000 2.485 140 D HA 0.294 4.844 4.640 -0.150 0.000 0.221 140 D C -0.962 175.381 176.300 0.071 0.000 1.112 140 D CA -0.044 54.018 54.000 0.103 0.000 0.911 140 D CB 0.533 41.441 40.800 0.179 0.000 1.019 140 D HN 0.451 nan 8.370 nan 0.000 0.516 141 F N 4.764 124.609 119.950 -0.175 0.000 2.495 141 F HA 0.283 4.688 4.527 -0.202 0.000 0.365 141 F C -0.344 175.173 175.800 -0.471 0.000 1.090 141 F CA 0.054 57.934 58.000 -0.200 0.000 1.235 141 F CB 0.400 39.312 39.000 -0.147 0.000 1.119 141 F HN 0.337 nan 8.300 nan 0.000 0.562 142 H N 5.074 123.584 119.070 -0.934 0.000 2.771 142 H HA 0.222 4.846 4.556 0.113 0.000 0.361 142 H C -0.402 174.244 175.328 -1.138 0.000 1.108 142 H CA -0.806 54.736 56.048 -0.842 0.000 1.201 142 H CB 1.286 30.818 29.762 -0.382 0.000 1.681 142 H HN 0.601 nan 8.280 nan 0.000 0.534 143 H N 2.843 121.436 119.070 -0.794 0.000 2.871 143 H HA -0.040 4.422 4.556 -0.156 0.000 0.355 143 H C -1.453 173.609 175.328 -0.444 0.000 1.092 143 H CA -1.026 54.688 56.048 -0.557 0.000 1.420 143 H CB 1.011 30.459 29.762 -0.522 0.000 1.400 143 H HN 0.416 nan 8.280 nan 0.000 0.604 144 P HA -0.228 nan 4.420 nan 0.000 0.216 144 P C 1.203 178.454 177.300 -0.082 0.000 1.157 144 P CA 1.969 65.030 63.100 -0.064 0.000 0.880 144 P CB -0.042 31.681 31.700 0.038 0.000 0.791 145 H N -1.222 117.858 119.070 0.018 0.000 2.456 145 H HA -0.067 4.407 4.556 -0.138 0.000 0.296 145 H C 1.819 177.129 175.328 -0.031 0.000 1.079 145 H CA 1.143 57.185 56.048 -0.010 0.000 1.322 145 H CB -1.385 28.372 29.762 -0.008 0.000 1.388 145 H HN 0.214 nan 8.280 nan 0.000 0.538 146 Q N 0.480 120.082 119.800 -0.329 0.000 2.084 146 Q HA -0.050 4.200 4.340 -0.150 0.000 0.202 146 Q C 2.286 178.178 176.000 -0.180 0.000 0.978 146 Q CA 1.621 57.318 55.803 -0.178 0.000 0.844 146 Q CB 0.001 28.625 28.738 -0.191 0.000 0.898 146 Q HN 0.525 nan 8.270 nan 0.000 0.426 147 L N -0.146 120.944 121.223 -0.221 0.000 2.179 147 L HA -0.116 4.134 4.340 -0.150 0.000 0.208 147 L C 1.966 178.729 176.870 -0.178 0.000 1.096 147 L CA 0.121 54.811 54.840 -0.250 0.000 0.779 147 L CB -0.175 41.741 42.059 -0.238 0.000 0.922 147 L HN 0.205 nan 8.230 nan 0.000 0.443 148 L N -0.058 121.095 121.223 -0.117 0.000 2.362 148 L HA -0.128 4.122 4.340 -0.150 0.000 0.219 148 L C 1.948 178.776 176.870 -0.070 0.000 1.134 148 L CA 1.609 56.398 54.840 -0.084 0.000 0.807 148 L CB -0.591 41.447 42.059 -0.034 0.000 0.927 148 L HN 0.264 nan 8.230 nan 0.000 0.447 149 E N -1.148 119.016 120.200 -0.060 0.000 2.481 149 E HA 0.363 4.623 4.350 -0.150 0.000 0.198 149 E C 0.402 176.972 176.600 -0.051 0.000 1.027 149 E CA 0.401 56.779 56.400 -0.037 0.000 0.900 149 E CB 0.326 30.026 29.700 0.000 0.000 0.993 149 E HN 0.311 nan 8.360 nan 0.000 0.482 150 G N 2.483 111.233 108.800 -0.084 0.000 2.826 150 G HA2 -0.137 3.733 3.960 -0.150 0.000 0.623 150 G HA3 -0.137 3.733 3.960 -0.150 0.000 0.623 150 G C -0.696 174.160 174.900 -0.074 0.000 1.127 150 G CA -0.368 44.691 45.100 -0.069 0.000 1.165 150 G HN 0.043 nan 8.290 nan 0.000 0.504 151 M N 1.428 120.957 119.600 -0.118 0.000 1.980 151 M HA 0.745 5.135 4.480 -0.150 0.000 0.282 151 M C -0.310 175.905 176.300 -0.143 0.000 0.878 151 M CA 0.094 55.274 55.300 -0.199 0.000 0.900 151 M CB 1.151 33.494 32.600 -0.429 0.000 1.577 151 M HN 1.594 nan 8.290 nan 0.000 0.396 152 E N 2.527 122.761 120.200 0.056 0.000 2.640 152 E HA 0.563 4.823 4.350 -0.150 0.000 0.360 152 E C -0.607 176.041 176.600 0.079 0.000 1.014 152 E CA -0.249 56.178 56.400 0.045 0.000 0.757 152 E CB 0.524 30.240 29.700 0.027 0.000 1.565 152 E HN 0.996 nan 8.360 nan 0.000 0.381 153 G N 1.340 110.190 108.800 0.083 0.000 2.800 153 G HA2 0.509 4.379 3.960 -0.150 0.000 0.340 153 G HA3 0.509 4.379 3.960 -0.150 0.000 0.340 153 G C -0.346 174.649 174.900 0.159 0.000 1.089 153 G CA -0.516 44.633 45.100 0.081 0.000 1.144 153 G HN 0.607 nan 8.290 nan 0.000 0.461 154 F N 3.570 123.500 119.950 -0.032 0.000 2.438 154 F HA 0.296 4.729 4.527 -0.156 0.000 0.360 154 F C 0.215 175.988 175.800 -0.044 0.000 1.118 154 F CA -1.162 56.825 58.000 -0.023 0.000 1.164 154 F CB 0.827 39.812 39.000 -0.026 0.000 1.131 154 F HN 0.369 nan 8.300 nan 0.000 0.527 155 N N 6.731 125.377 118.700 -0.089 0.000 2.457 155 N HA 0.222 4.873 4.740 -0.150 0.000 0.250 155 N C 0.110 175.402 175.510 -0.363 0.000 0.982 155 N CA -0.421 52.511 53.050 -0.198 0.000 0.941 155 N CB 1.047 39.502 38.487 -0.054 0.000 1.120 155 N HN 0.776 nan 8.380 nan 0.000 0.505 156 L N 1.029 122.009 121.223 -0.405 0.000 2.509 156 L HA 0.205 4.455 4.340 -0.150 0.000 0.222 156 L C 0.536 177.293 176.870 -0.188 0.000 1.123 156 L CA 0.262 54.880 54.840 -0.371 0.000 0.856 156 L CB -0.132 41.706 42.059 -0.367 0.000 0.985 156 L HN 0.457 nan 8.230 nan 0.000 0.456 157 E N 1.353 121.471 120.200 -0.137 0.000 2.404 157 E HA 0.267 4.527 4.350 -0.150 0.000 0.261 157 E C -0.325 176.242 176.600 -0.056 0.000 1.074 157 E CA 0.107 56.458 56.400 -0.081 0.000 0.917 157 E CB 1.323 30.987 29.700 -0.059 0.000 0.965 157 E HN 0.142 nan 8.360 nan 0.000 0.433 158 L N 1.021 122.220 121.223 -0.040 0.000 2.352 158 L HA 0.434 4.684 4.340 -0.150 0.000 0.269 158 L C 0.550 177.411 176.870 -0.015 0.000 1.034 158 L CA -0.529 54.297 54.840 -0.024 0.000 0.806 158 L CB 1.425 43.469 42.059 -0.025 0.000 1.244 158 L HN 0.597 nan 8.230 nan 0.000 0.447 159 S N -1.738 113.958 115.700 -0.007 0.000 2.720 159 S HA 0.374 4.754 4.470 -0.150 0.000 0.287 159 S C -0.121 174.456 174.600 -0.038 0.000 1.168 159 S CA -0.816 57.381 58.200 -0.005 0.000 0.832 159 S CB 1.679 64.898 63.200 0.032 0.000 1.166 159 S HN 0.540 nan 8.310 nan 0.000 0.493 160 D N 0.583 120.934 120.400 -0.082 0.000 2.144 160 D HA 0.030 4.580 4.640 -0.150 0.000 0.200 160 D C 0.181 176.251 176.300 -0.384 0.000 0.978 160 D CA 1.480 55.323 54.000 -0.260 0.000 0.833 160 D CB -0.231 40.340 40.800 -0.381 0.000 0.961 160 D HN 0.548 nan 8.370 nan 0.000 0.470 161 H N 0.119 119.189 119.070 0.000 0.000 2.529 161 H HA 0.306 4.771 4.556 -0.150 0.000 0.348 161 H C -1.837 173.512 175.328 0.034 0.000 1.152 161 H CA -1.621 54.427 56.048 -0.001 0.000 1.202 161 H CB 1.296 31.052 29.762 -0.009 0.000 1.562 161 H HN -0.019 nan 8.280 nan 0.000 0.515 162 P HA 0.096 nan 4.420 nan 0.000 0.271 162 P C -0.221 177.269 177.300 0.316 0.000 1.218 162 P CA -0.188 63.036 63.100 0.207 0.000 0.780 162 P CB 1.514 33.349 31.700 0.225 0.000 0.901 163 E N 0.342 120.682 120.200 0.234 0.000 2.318 163 E HA 0.242 4.503 4.350 -0.150 0.000 0.265 163 E C 0.431 177.068 176.600 0.060 0.000 1.069 163 E CA -0.632 55.871 56.400 0.172 0.000 0.893 163 E CB 0.742 30.493 29.700 0.084 0.000 1.076 163 E HN 0.519 nan 8.360 nan 0.000 0.414 164 S N 1.066 116.650 115.700 -0.193 0.000 2.584 164 S HA 0.056 4.436 4.470 -0.150 0.000 0.270 164 S C 1.179 175.610 174.600 -0.281 0.000 1.346 164 S CA -0.489 57.351 58.200 -0.599 0.000 1.018 164 S CB 0.446 63.354 63.200 -0.486 0.000 0.899 164 S HN 0.531 nan 8.310 nan 0.000 0.542 165 L N 0.325 121.380 121.223 -0.281 0.000 2.191 165 L HA -0.067 4.184 4.340 -0.150 0.000 0.212 165 L C 2.837 179.677 176.870 -0.050 0.000 1.103 165 L CA 1.550 56.297 54.840 -0.155 0.000 0.769 165 L CB -0.652 41.309 42.059 -0.162 0.000 0.908 165 L HN 0.820 nan 8.230 nan 0.000 0.438 166 E N 0.475 120.668 120.200 -0.011 0.000 2.077 166 E HA -0.276 3.984 4.350 -0.150 0.000 0.193 166 E C 2.126 178.722 176.600 -0.007 0.000 0.989 166 E CA 1.343 57.754 56.400 0.019 0.000 0.800 166 E CB -0.028 29.711 29.700 0.065 0.000 0.746 166 E HN 0.253 nan 8.360 nan 0.000 0.452 167 Q N -0.275 119.515 119.800 -0.016 0.000 2.167 167 Q HA -0.004 4.246 4.340 -0.150 0.000 0.202 167 Q C 1.881 177.899 176.000 0.030 0.000 0.970 167 Q CA 1.054 56.864 55.803 0.012 0.000 0.855 167 Q CB -0.197 28.552 28.738 0.017 0.000 0.911 167 Q HN 0.351 nan 8.270 nan 0.000 0.438 168 I N 0.040 120.624 120.570 0.023 0.000 2.226 168 I HA -0.251 3.829 4.170 -0.150 0.000 0.245 168 I C 2.042 178.192 176.117 0.054 0.000 1.100 168 I CA 1.155 62.491 61.300 0.060 0.000 1.374 168 I CB -1.070 36.971 38.000 0.068 0.000 1.057 168 I HN 0.285 nan 8.210 nan 0.000 0.413 169 L N -0.258 120.977 121.223 0.020 0.000 2.083 169 L HA -0.177 4.074 4.340 -0.150 0.000 0.209 169 L C 2.616 179.443 176.870 -0.073 0.000 1.083 169 L CA 0.723 55.519 54.840 -0.072 0.000 0.752 169 L CB -0.585 41.381 42.059 -0.155 0.000 0.899 169 L HN 0.016 nan 8.230 nan 0.000 0.433 170 V N -0.303 119.587 119.914 -0.041 0.000 2.343 170 V HA -0.281 3.749 4.120 -0.150 0.000 0.247 170 V C 2.087 178.140 176.094 -0.068 0.000 1.051 170 V CA 1.832 64.104 62.300 -0.047 0.000 1.036 170 V CB -0.502 31.315 31.823 -0.009 0.000 0.654 170 V HN 0.435 nan 8.190 nan 0.000 0.451 171 D N -0.548 119.859 120.400 0.011 0.000 2.144 171 D HA -0.157 4.393 4.640 -0.150 0.000 0.199 171 D C 2.178 178.457 176.300 -0.034 0.000 0.984 171 D CA 1.627 55.678 54.000 0.086 0.000 0.834 171 D CB -0.411 40.520 40.800 0.218 0.000 0.955 171 D HN 0.458 nan 8.370 nan 0.000 0.465 172 C N 0.623 119.893 119.300 -0.050 0.000 2.432 172 C HA -0.061 4.309 4.460 -0.150 0.000 0.277 172 C C 2.637 177.532 174.990 -0.158 0.000 1.249 172 C CA 0.177 59.138 59.018 -0.094 0.000 1.725 172 C CB -0.711 26.962 27.740 -0.112 0.000 2.028 172 C HN 0.353 nan 8.230 nan 0.000 0.477 173 R N 0.963 121.362 120.500 -0.167 0.000 2.083 173 R HA -0.152 4.098 4.340 -0.150 0.000 0.237 173 R C 1.619 177.762 176.300 -0.261 0.000 1.137 173 R CA 2.047 58.039 56.100 -0.180 0.000 0.951 173 R CB -0.571 29.642 30.300 -0.145 0.000 0.851 173 R HN 0.494 nan 8.270 nan 0.000 0.434 174 D N -0.519 119.649 120.400 -0.388 0.000 2.144 174 D HA -0.089 4.462 4.640 -0.150 0.000 0.200 174 D C 1.746 177.709 176.300 -0.561 0.000 0.978 174 D CA 1.476 55.104 54.000 -0.621 0.000 0.833 174 D CB -0.365 39.752 40.800 -1.139 0.000 0.961 174 D HN 0.240 nan 8.370 nan 0.000 0.470 175 T N 1.017 115.310 114.554 -0.435 0.000 2.684 175 T HA -0.101 4.159 4.350 -0.150 0.000 0.267 175 T C 2.150 176.803 174.700 -0.077 0.000 1.036 175 T CA 0.709 62.763 62.100 -0.076 0.000 1.148 175 T CB -0.246 68.644 68.868 0.037 0.000 0.863 175 T HN 0.136 nan 8.240 nan 0.000 0.436 176 L N 0.452 121.570 121.223 -0.175 0.000 2.217 176 L HA 0.037 4.288 4.340 -0.150 0.000 0.211 176 L C 2.621 179.450 176.870 -0.068 0.000 1.107 176 L CA 0.973 55.692 54.840 -0.202 0.000 0.783 176 L CB -0.374 41.472 42.059 -0.356 0.000 0.919 176 L HN 0.192 nan 8.230 nan 0.000 0.442 177 K N -0.048 120.235 120.400 -0.194 0.000 2.097 177 K HA -0.180 4.050 4.320 -0.150 0.000 0.205 177 K C 1.315 177.697 176.600 -0.363 0.000 1.050 177 K CA 1.518 57.598 56.287 -0.345 0.000 0.938 177 K CB 0.036 32.150 32.500 -0.643 0.000 0.718 177 K HN 0.218 nan 8.250 nan 0.000 0.442 178 Y N -0.200 120.102 120.300 0.003 0.000 2.485 178 Y HA 0.297 4.729 4.550 -0.196 0.000 0.260 178 Y C 0.984 176.939 175.900 0.092 0.000 1.173 178 Y CA -0.210 57.930 58.100 0.066 0.000 1.252 178 Y CB 0.600 39.084 38.460 0.041 0.000 1.123 178 Y HN 0.032 nan 8.280 nan 0.000 0.524 179 G N -0.200 108.697 108.800 0.163 0.000 2.537 179 G HA2 0.483 4.353 3.960 -0.150 0.000 0.297 179 G HA3 0.483 4.353 3.960 -0.150 0.000 0.297 179 G C -0.971 173.995 174.900 0.110 0.000 1.310 179 G CA -0.469 44.706 45.100 0.125 0.000 1.027 179 G HN -0.131 nan 8.290 nan 0.000 0.505 180 V N 0.403 120.353 119.914 0.060 0.000 2.427 180 V HA 0.333 4.364 4.120 -0.150 0.000 0.286 180 V C 0.366 176.401 176.094 -0.100 0.000 1.034 180 V CA -0.644 61.649 62.300 -0.012 0.000 0.893 180 V CB 1.411 33.220 31.823 -0.023 0.000 0.982 180 V HN 0.614 nan 8.190 nan 0.000 0.452 181 R N 2.640 123.054 120.500 -0.143 0.000 2.429 181 R HA 0.151 4.401 4.340 -0.150 0.000 0.302 181 R C 1.260 177.270 176.300 -0.483 0.000 1.268 181 R CA 0.198 56.178 56.100 -0.200 0.000 1.090 181 R CB 0.300 30.491 30.300 -0.183 0.000 1.102 181 R HN 0.954 nan 8.270 nan 0.000 0.522 182 T N -1.878 112.323 114.554 -0.589 0.000 3.118 182 T HA -0.030 4.230 4.350 -0.150 0.000 0.260 182 T C 1.607 176.062 174.700 -0.409 0.000 1.139 182 T CA 0.758 62.282 62.100 -0.960 0.000 1.085 182 T CB 0.400 68.916 68.868 -0.587 0.000 0.934 182 T HN 0.542 nan 8.240 nan 0.000 0.518 183 G N -0.228 108.392 108.800 -0.299 0.000 2.986 183 G HA2 0.055 3.925 3.960 -0.150 0.000 0.213 183 G HA3 0.055 3.925 3.960 -0.150 0.000 0.213 183 G C 0.424 175.120 174.900 -0.340 0.000 1.156 183 G CA -0.455 44.473 45.100 -0.286 0.000 0.763 183 G HN 0.589 nan 8.290 nan 0.000 0.547 184 H N 1.551 120.410 119.070 -0.351 0.000 3.034 184 H HA 0.046 4.517 4.556 -0.142 0.000 0.324 184 H C -1.385 173.812 175.328 -0.217 0.000 1.015 184 H CA -1.008 54.865 56.048 -0.293 0.000 1.429 184 H CB 1.812 31.446 29.762 -0.214 0.000 1.429 184 H HN -0.036 nan 8.280 nan 0.000 0.585 185 P HA -0.125 nan 4.420 nan 0.000 0.218 185 P C 0.623 177.822 177.300 -0.168 0.000 1.146 185 P CA 1.630 64.656 63.100 -0.123 0.000 0.813 185 P CB 0.174 31.797 31.700 -0.129 0.000 0.778 186 R N -2.336 118.185 120.500 0.034 0.000 2.507 186 R HA 0.204 4.454 4.340 -0.150 0.000 0.298 186 R C -0.062 175.954 176.300 -0.474 0.000 0.999 186 R CA -0.441 55.513 56.100 -0.244 0.000 1.082 186 R CB -0.312 30.058 30.300 0.117 0.000 1.246 186 R HN 0.137 nan 8.270 nan 0.000 0.553 187 F N 0.613 120.215 119.950 -0.580 0.000 2.375 187 F HA 0.243 4.676 4.527 -0.157 0.000 0.362 187 F C -0.279 175.218 175.800 -0.505 0.000 1.129 187 F CA -0.702 57.059 58.000 -0.399 0.000 1.154 187 F CB 0.271 39.157 39.000 -0.190 0.000 1.205 187 F HN -0.053 nan 8.300 nan 0.000 0.513 188 F N 3.931 123.652 119.950 -0.383 0.000 2.764 188 F HA 0.212 4.650 4.527 -0.149 0.000 0.310 188 F C 1.413 176.944 175.800 -0.449 0.000 1.124 188 F CA -0.356 57.471 58.000 -0.287 0.000 1.252 188 F CB -0.196 38.759 39.000 -0.075 0.000 1.010 188 F HN 0.394 nan 8.300 nan 0.000 0.518 189 N N -0.064 118.138 118.700 -0.829 0.000 2.331 189 N HA -0.055 4.595 4.740 -0.150 0.000 0.180 189 N C 0.650 175.961 175.510 -0.332 0.000 1.019 189 N CA 1.053 53.766 53.050 -0.561 0.000 0.881 189 N CB 0.306 38.393 38.487 -0.667 0.000 0.972 189 N HN 0.120 nan 8.380 nan 0.000 0.435 190 Q N -0.850 118.758 119.800 -0.320 0.000 2.552 190 Q HA 0.213 4.463 4.340 -0.150 0.000 0.289 190 Q C 0.392 176.312 176.000 -0.135 0.000 1.097 190 Q CA -0.698 55.030 55.803 -0.125 0.000 0.812 190 Q CB 0.713 29.481 28.738 0.050 0.000 1.460 190 Q HN -0.013 nan 8.270 nan 0.000 0.452 191 L N 0.316 121.404 121.223 -0.224 0.000 2.217 191 L HA 0.029 4.279 4.340 -0.150 0.000 0.211 191 L C 0.465 177.316 176.870 -0.032 0.000 1.107 191 L CA 1.383 55.970 54.840 -0.421 0.000 0.783 191 L CB -0.085 41.499 42.059 -0.793 0.000 0.919 191 L HN 0.366 nan 8.230 nan 0.000 0.442 192 S N -0.291 115.462 115.700 0.090 0.000 2.423 192 S HA 0.534 4.914 4.470 -0.150 0.000 0.317 192 S C 0.219 174.965 174.600 0.243 0.000 1.065 192 S CA -0.601 57.723 58.200 0.208 0.000 1.111 192 S CB 0.630 63.977 63.200 0.246 0.000 0.968 192 S HN 0.389 nan 8.310 nan 0.000 0.474 193 T N -0.348 114.357 114.554 0.251 0.000 2.906 193 T HA 0.912 5.172 4.350 -0.150 0.000 0.295 193 T C 0.022 174.837 174.700 0.191 0.000 1.061 193 T CA -0.357 61.915 62.100 0.287 0.000 1.000 193 T CB 1.668 70.723 68.868 0.312 0.000 1.103 193 T HN 1.226 nan 8.240 nan 0.000 0.486 194 G N 0.228 109.101 108.800 0.122 0.000 2.570 194 G HA2 0.317 4.187 3.960 -0.150 0.000 0.686 194 G HA3 0.317 4.187 3.960 -0.150 0.000 0.686 194 G C -1.723 173.202 174.900 0.042 0.000 1.257 194 G CA -0.551 44.589 45.100 0.067 0.000 0.846 194 G HN 1.422 nan 8.290 nan 0.000 0.627 195 L N 1.263 122.517 121.223 0.051 0.000 2.377 195 L HA 0.569 4.819 4.340 -0.150 0.000 0.270 195 L C -0.264 176.709 176.870 0.172 0.000 0.991 195 L CA -0.827 54.064 54.840 0.085 0.000 0.851 195 L CB 1.542 43.620 42.059 0.032 0.000 1.218 195 L HN 0.706 nan 8.230 nan 0.000 0.420 196 D N 4.548 125.009 120.400 0.100 0.000 2.317 196 D HA 0.089 4.639 4.640 -0.150 0.000 0.252 196 D C 1.248 177.552 176.300 0.006 0.000 1.174 196 D CA -0.374 53.665 54.000 0.064 0.000 0.866 196 D CB 1.153 41.988 40.800 0.059 0.000 1.127 196 D HN 0.452 nan 8.370 nan 0.000 0.467 197 I N 4.567 125.123 120.570 -0.023 0.000 2.226 197 I HA -0.256 3.824 4.170 -0.150 0.000 0.245 197 I C 2.126 178.169 176.117 -0.123 0.000 1.100 197 I CA 0.641 61.888 61.300 -0.088 0.000 1.374 197 I CB -0.637 37.301 38.000 -0.103 0.000 1.057 197 I HN 0.572 nan 8.210 nan 0.000 0.413 198 I N 0.973 121.491 120.570 -0.088 0.000 2.252 198 I HA -0.128 3.952 4.170 -0.150 0.000 0.245 198 I C 2.734 178.813 176.117 -0.063 0.000 1.102 198 I CA 1.419 62.672 61.300 -0.078 0.000 1.385 198 I CB -2.003 35.950 38.000 -0.079 0.000 1.064 198 I HN 0.173 nan 8.210 nan 0.000 0.414 199 G N 1.256 110.034 108.800 -0.036 0.000 2.440 199 G HA2 -0.259 3.611 3.960 -0.150 0.000 0.218 199 G HA3 -0.259 3.611 3.960 -0.150 0.000 0.218 199 G C 1.776 176.638 174.900 -0.063 0.000 1.154 199 G CA 0.699 45.797 45.100 -0.003 0.000 0.767 199 G HN 0.319 nan 8.290 nan 0.000 0.552 200 L N 1.315 122.438 121.223 -0.166 0.000 2.017 200 L HA 0.161 4.411 4.340 -0.150 0.000 0.208 200 L C 3.111 179.615 176.870 -0.609 0.000 1.073 200 L CA 2.186 56.789 54.840 -0.395 0.000 0.745 200 L CB -0.763 41.006 42.059 -0.483 0.000 0.894 200 L HN 0.235 nan 8.230 nan 0.000 0.432 201 A N -0.476 122.093 122.820 -0.419 0.000 1.883 201 A HA -0.136 4.094 4.320 -0.150 0.000 0.217 201 A C 2.355 179.991 177.584 0.086 0.000 1.186 201 A CA 1.765 53.684 52.037 -0.196 0.000 0.624 201 A CB -1.688 17.276 19.000 -0.059 0.000 0.822 201 A HN 0.543 nan 8.150 nan 0.000 0.444 202 G N -0.683 108.192 108.800 0.125 0.000 2.440 202 G HA2 -0.221 3.649 3.960 -0.150 0.000 0.218 202 G HA3 -0.221 3.649 3.960 -0.150 0.000 0.218 202 G C 1.437 176.551 174.900 0.356 0.000 1.154 202 G CA 1.000 46.314 45.100 0.357 0.000 0.767 202 G HN 0.511 nan 8.290 nan 0.000 0.552 203 E N 0.009 120.314 120.200 0.176 0.000 2.077 203 E HA -0.114 4.146 4.350 -0.150 0.000 0.193 203 E C 2.312 179.103 176.600 0.318 0.000 0.989 203 E CA 0.852 57.370 56.400 0.198 0.000 0.800 203 E CB -0.248 29.532 29.700 0.132 0.000 0.746 203 E HN 0.597 nan 8.360 nan 0.000 0.452 204 W N 1.085 122.450 121.300 0.108 0.000 2.363 204 W HA -0.062 4.506 4.660 -0.153 0.000 0.296 204 W C 2.332 178.889 176.519 0.062 0.000 1.212 204 W CA 0.266 57.655 57.345 0.074 0.000 1.260 204 W CB -1.264 28.237 29.460 0.067 0.000 1.131 204 W HN 0.103 nan 8.180 nan 0.000 0.530 205 L N 0.035 121.446 121.223 0.313 0.000 2.027 205 L HA -0.186 4.064 4.340 -0.150 0.000 0.206 205 L C 2.311 179.207 176.870 0.042 0.000 1.074 205 L CA 1.963 56.888 54.840 0.142 0.000 0.745 205 L CB -0.859 41.251 42.059 0.086 0.000 0.898 205 L HN -0.163 nan 8.230 nan 0.000 0.433 206 T N -0.745 113.836 114.554 0.045 0.000 2.720 206 T HA -0.192 4.068 4.350 -0.150 0.000 0.268 206 T C 1.969 176.644 174.700 -0.041 0.000 1.037 206 T CA 1.767 63.811 62.100 -0.093 0.000 1.144 206 T CB -0.303 68.501 68.868 -0.107 0.000 0.864 206 T HN 0.391 nan 8.240 nan 0.000 0.444 207 S N 1.024 116.764 115.700 0.067 0.000 2.382 207 S HA -0.102 4.278 4.470 -0.150 0.000 0.228 207 S C 2.373 176.999 174.600 0.044 0.000 1.027 207 S CA 1.369 59.616 58.200 0.078 0.000 0.991 207 S CB -0.581 62.690 63.200 0.118 0.000 0.823 207 S HN 0.579 nan 8.310 nan 0.000 0.469 208 T N 2.194 116.775 114.554 0.045 0.000 2.821 208 T HA 0.049 4.309 4.350 -0.150 0.000 0.267 208 T C 2.129 176.837 174.700 0.014 0.000 1.046 208 T CA 1.094 63.210 62.100 0.026 0.000 1.139 208 T CB -0.378 68.510 68.868 0.032 0.000 0.871 208 T HN 0.455 nan 8.240 nan 0.000 0.454 209 A N 1.565 124.394 122.820 0.016 0.000 1.968 209 A HA 0.006 4.236 4.320 -0.150 0.000 0.217 209 A C 1.115 178.711 177.584 0.020 0.000 1.169 209 A CA 0.771 52.828 52.037 0.034 0.000 0.638 209 A CB -0.773 18.316 19.000 0.148 0.000 0.812 209 A HN 0.678 nan 8.150 nan 0.000 0.446 210 N N -0.309 118.386 118.700 -0.009 0.000 2.650 210 N HA -0.165 4.486 4.740 -0.150 0.000 0.272 210 N C -0.344 175.147 175.510 -0.032 0.000 1.058 210 N CA 0.754 53.791 53.050 -0.020 0.000 0.765 210 N CB -0.702 37.787 38.487 0.004 0.000 0.902 210 N HN 0.534 nan 8.380 nan 0.000 0.551 211 T N 0.934 115.447 114.554 -0.068 0.000 2.865 211 T HA 0.374 4.634 4.350 -0.150 0.000 0.294 211 T C -0.885 173.708 174.700 -0.178 0.000 1.119 211 T CA -0.671 61.382 62.100 -0.078 0.000 1.007 211 T CB 1.230 70.099 68.868 0.002 0.000 1.225 211 T HN 0.310 nan 8.240 nan 0.000 0.515 212 N N 2.193 120.729 118.700 -0.275 0.000 2.487 212 N HA 0.272 4.922 4.740 -0.150 0.000 0.292 212 N C 0.793 176.077 175.510 -0.377 0.000 1.108 212 N CA -0.533 52.209 53.050 -0.514 0.000 0.956 212 N CB 1.455 39.191 38.487 -1.252 0.000 1.176 212 N HN 0.549 nan 8.380 nan 0.000 0.484 213 M N 1.466 120.907 119.600 -0.265 0.000 2.595 213 M HA 0.024 4.414 4.480 -0.150 0.000 0.248 213 M C 1.448 177.834 176.300 0.142 0.000 1.119 213 M CA 0.543 55.827 55.300 -0.026 0.000 1.079 213 M CB -0.814 31.806 32.600 0.034 0.000 1.472 213 M HN 0.534 nan 8.290 nan 0.000 0.501 214 F N 0.291 120.340 119.950 0.164 0.000 2.365 214 F HA 0.023 4.460 4.527 -0.149 0.000 0.300 214 F C 0.839 176.825 175.800 0.310 0.000 1.090 214 F CA 0.069 58.216 58.000 0.244 0.000 1.408 214 F CB -0.736 38.413 39.000 0.248 0.000 1.060 214 F HN 0.133 nan 8.300 nan 0.000 0.534 215 T N -4.404 110.569 114.554 0.699 0.000 2.903 215 T HA 0.207 4.467 4.350 -0.150 0.000 0.299 215 T C -0.166 174.753 174.700 0.366 0.000 1.093 215 T CA -0.740 61.668 62.100 0.514 0.000 1.002 215 T CB 1.585 70.705 68.868 0.420 0.000 1.127 215 T HN 0.206 nan 8.240 nan 0.000 0.488 216 Y N 1.222 121.662 120.300 0.232 0.000 2.274 216 Y HA -0.035 4.425 4.550 -0.150 0.000 0.290 216 Y C 2.354 178.167 175.900 -0.145 0.000 1.145 216 Y CA 2.053 60.142 58.100 -0.019 0.000 1.203 216 Y CB -0.030 38.310 38.460 -0.200 0.000 0.984 216 Y HN 0.956 nan 8.280 nan 0.000 0.533 217 E N 0.078 120.310 120.200 0.053 0.000 2.086 217 E HA -0.236 4.024 4.350 -0.150 0.000 0.200 217 E C 1.691 178.241 176.600 -0.082 0.000 1.012 217 E CA 2.030 58.444 56.400 0.024 0.000 0.812 217 E CB -0.309 29.543 29.700 0.252 0.000 0.743 217 E HN 0.589 nan 8.360 nan 0.000 0.453 218 I N -3.070 117.489 120.570 -0.018 0.000 4.082 218 I HA 0.354 4.434 4.170 -0.150 0.000 0.337 218 I C 0.377 176.438 176.117 -0.095 0.000 1.352 218 I CA 0.325 61.600 61.300 -0.041 0.000 1.097 218 I CB 0.232 38.262 38.000 0.049 0.000 1.048 218 I HN 0.015 nan 8.210 nan 0.000 0.393 219 A N 2.742 125.479 122.820 -0.139 0.000 3.176 219 A HA 0.578 4.808 4.320 -0.150 0.000 0.265 219 A C -1.754 175.634 177.584 -0.326 0.000 0.936 219 A CA -0.669 51.292 52.037 -0.127 0.000 1.033 219 A CB -0.165 18.887 19.000 0.086 0.000 1.158 219 A HN 0.157 nan 8.150 nan 0.000 0.485 220 P HA -0.147 nan 4.420 nan 0.000 0.215 220 P C 1.615 178.618 177.300 -0.495 0.000 1.157 220 P CA 1.478 63.939 63.100 -1.065 0.000 0.868 220 P CB 0.090 31.101 31.700 -1.147 0.000 0.788 221 V N -0.821 118.779 119.914 -0.524 0.000 2.307 221 V HA -0.213 3.817 4.120 -0.150 0.000 0.245 221 V C 2.568 178.460 176.094 -0.337 0.000 1.045 221 V CA 1.816 63.832 62.300 -0.473 0.000 1.024 221 V CB -1.634 29.787 31.823 -0.669 0.000 0.651 221 V HN -0.117 nan 8.190 nan 0.000 0.449 222 F N 0.040 119.884 119.950 -0.177 0.000 2.171 222 F HA -0.103 4.335 4.527 -0.149 0.000 0.300 222 F C 2.359 178.132 175.800 -0.045 0.000 1.090 222 F CA 0.795 58.721 58.000 -0.124 0.000 1.293 222 F CB -1.424 37.505 39.000 -0.118 0.000 1.013 222 F HN -0.057 nan 8.300 nan 0.000 0.486 223 V N 0.302 120.316 119.914 0.166 0.000 2.343 223 V HA -0.275 3.755 4.120 -0.150 0.000 0.247 223 V C 2.443 178.668 176.094 0.218 0.000 1.051 223 V CA 1.571 64.005 62.300 0.223 0.000 1.036 223 V CB -0.687 31.323 31.823 0.313 0.000 0.654 223 V HN 0.306 nan 8.190 nan 0.000 0.451 224 L N -1.400 119.918 121.223 0.158 0.000 2.056 224 L HA -0.183 4.067 4.340 -0.150 0.000 0.207 224 L C 2.540 179.444 176.870 0.058 0.000 1.078 224 L CA 1.596 56.511 54.840 0.126 0.000 0.749 224 L CB -0.498 41.601 42.059 0.065 0.000 0.901 224 L HN 0.294 nan 8.230 nan 0.000 0.433 225 M N -0.366 119.210 119.600 -0.039 0.000 2.108 225 M HA -0.273 4.117 4.480 -0.150 0.000 0.261 225 M C 2.245 178.588 176.300 0.071 0.000 1.066 225 M CA 1.847 57.077 55.300 -0.117 0.000 1.107 225 M CB -0.374 32.034 32.600 -0.320 0.000 1.356 225 M HN 0.232 nan 8.290 nan 0.000 0.406 226 E N 0.206 120.489 120.200 0.138 0.000 2.077 226 E HA -0.279 3.981 4.350 -0.150 0.000 0.193 226 E C 2.039 178.782 176.600 0.239 0.000 0.989 226 E CA 1.473 58.022 56.400 0.248 0.000 0.800 226 E CB -0.055 29.810 29.700 0.274 0.000 0.746 226 E HN 0.515 nan 8.360 nan 0.000 0.452 227 Q N 0.109 120.018 119.800 0.182 0.000 2.050 227 Q HA -0.187 4.063 4.340 -0.150 0.000 0.202 227 Q C 2.148 178.218 176.000 0.117 0.000 0.980 227 Q CA 1.551 57.442 55.803 0.147 0.000 0.840 227 Q CB -0.016 28.815 28.738 0.154 0.000 0.898 227 Q HN 0.336 nan 8.270 nan 0.000 0.424 228 I N 0.739 121.371 120.570 0.104 0.000 2.179 228 I HA -0.228 3.852 4.170 -0.150 0.000 0.242 228 I C 2.256 178.388 176.117 0.026 0.000 1.088 228 I CA 1.605 62.943 61.300 0.064 0.000 1.357 228 I CB -1.545 36.501 38.000 0.076 0.000 1.051 228 I HN 0.287 nan 8.210 nan 0.000 0.409 229 T N 1.587 116.183 114.554 0.070 0.000 2.777 229 T HA -0.071 4.189 4.350 -0.150 0.000 0.266 229 T C 2.173 176.939 174.700 0.110 0.000 1.040 229 T CA 0.982 63.098 62.100 0.027 0.000 1.141 229 T CB -0.380 68.565 68.868 0.128 0.000 0.868 229 T HN 0.204 nan 8.240 nan 0.000 0.444 230 L N 1.241 122.570 121.223 0.177 0.000 2.046 230 L HA -0.160 4.090 4.340 -0.150 0.000 0.208 230 L C 2.705 179.634 176.870 0.099 0.000 1.077 230 L CA 1.601 56.514 54.840 0.121 0.000 0.747 230 L CB -0.536 41.586 42.059 0.106 0.000 0.896 230 L HN 0.396 nan 8.230 nan 0.000 0.432 231 K N 0.375 120.828 120.400 0.089 0.000 2.097 231 K HA -0.232 3.998 4.320 -0.150 0.000 0.205 231 K C 2.137 178.780 176.600 0.072 0.000 1.050 231 K CA 1.449 57.789 56.287 0.088 0.000 0.938 231 K CB -0.184 32.361 32.500 0.074 0.000 0.718 231 K HN -0.049 nan 8.250 nan 0.000 0.442 232 K N 1.176 121.588 120.400 0.021 0.000 2.057 232 K HA -0.030 4.201 4.320 -0.150 0.000 0.207 232 K C 2.007 178.681 176.600 0.124 0.000 1.049 232 K CA 1.808 58.093 56.287 -0.004 0.000 0.931 232 K CB -0.167 32.192 32.500 -0.235 0.000 0.714 232 K HN 0.260 nan 8.250 nan 0.000 0.440 233 M N -0.132 119.558 119.600 0.150 0.000 2.159 233 M HA -0.119 4.271 4.480 -0.150 0.000 0.263 233 M C 2.119 178.532 176.300 0.190 0.000 1.063 233 M CA 1.600 57.033 55.300 0.221 0.000 1.110 233 M CB -0.180 32.451 32.600 0.051 0.000 1.374 233 M HN 0.071 nan 8.290 nan 0.000 0.411 234 R N 0.153 120.713 120.500 0.099 0.000 2.115 234 R HA -0.118 4.132 4.340 -0.150 0.000 0.230 234 R C 1.933 178.259 176.300 0.042 0.000 1.111 234 R CA 1.221 57.340 56.100 0.031 0.000 0.976 234 R CB -0.301 30.144 30.300 0.243 0.000 0.870 234 R HN 0.523 nan 8.270 nan 0.000 0.445 235 E N 0.599 120.858 120.200 0.098 0.000 2.072 235 E HA -0.140 4.120 4.350 -0.150 0.000 0.191 235 E C 1.954 178.597 176.600 0.073 0.000 0.985 235 E CA 0.969 57.425 56.400 0.092 0.000 0.801 235 E CB -0.048 29.706 29.700 0.090 0.000 0.750 235 E HN 0.294 nan 8.360 nan 0.000 0.452 236 I N 0.553 121.194 120.570 0.119 0.000 2.315 236 I HA -0.228 3.853 4.170 -0.150 0.000 0.248 236 I C 2.222 178.333 176.117 -0.010 0.000 1.117 236 I CA 0.616 61.991 61.300 0.125 0.000 1.404 236 I CB -0.057 38.126 38.000 0.305 0.000 1.071 236 I HN -0.018 nan 8.210 nan 0.000 0.419 237 V N 0.634 120.486 119.914 -0.103 0.000 2.490 237 V HA -0.146 3.884 4.120 -0.150 0.000 0.250 237 V C 1.742 177.662 176.094 -0.290 0.000 1.061 237 V CA 1.865 63.959 62.300 -0.344 0.000 1.064 237 V CB -0.797 30.590 31.823 -0.727 0.000 0.670 237 V HN 0.768 nan 8.190 nan 0.000 0.461 238 G N -2.933 105.775 108.800 -0.153 0.000 2.159 238 G HA2 -0.169 3.701 3.960 -0.150 0.000 0.170 238 G HA3 -0.169 3.701 3.960 -0.150 0.000 0.170 238 G C -0.270 174.726 174.900 0.161 0.000 1.007 238 G CA -0.384 44.714 45.100 -0.003 0.000 0.672 238 G HN 0.270 nan 8.290 nan 0.000 0.507 239 W N 2.083 123.400 121.300 0.028 0.000 2.237 239 W HA 0.680 5.250 4.660 -0.149 0.000 0.335 239 W C 1.112 177.644 176.519 0.022 0.000 1.230 239 W CA -0.546 56.810 57.345 0.018 0.000 1.253 239 W CB 0.842 30.315 29.460 0.021 0.000 1.129 239 W HN 0.524 nan 8.180 nan 0.000 0.590 240 S N -0.055 115.786 115.700 0.235 0.000 2.616 240 S HA 0.232 4.612 4.470 -0.150 0.000 0.277 240 S C 0.728 175.396 174.600 0.114 0.000 1.234 240 S CA -0.539 57.739 58.200 0.130 0.000 1.028 240 S CB 1.520 64.763 63.200 0.072 0.000 0.988 240 S HN 0.300 nan 8.310 nan 0.000 0.522 241 S N 1.221 116.973 115.700 0.086 0.000 2.507 241 S HA -0.059 4.321 4.470 -0.150 0.000 0.235 241 S C 1.656 176.284 174.600 0.047 0.000 0.988 241 S CA 0.875 59.118 58.200 0.072 0.000 0.944 241 S CB -0.449 62.785 63.200 0.057 0.000 0.762 241 S HN 0.864 nan 8.310 nan 0.000 0.526 242 K N 1.033 121.453 120.400 0.033 0.000 2.113 242 K HA -0.140 4.090 4.320 -0.150 0.000 0.208 242 K C 0.487 177.088 176.600 0.000 0.000 1.047 242 K CA 1.554 57.848 56.287 0.011 0.000 0.928 242 K CB 0.190 32.689 32.500 -0.001 0.000 0.716 242 K HN 0.206 nan 8.250 nan 0.000 0.446 243 D N -2.327 118.071 120.400 -0.003 0.000 2.636 243 D HA 0.559 5.109 4.640 -0.150 0.000 0.275 243 D C -1.262 175.047 176.300 0.014 0.000 1.130 243 D CA 0.349 54.336 54.000 -0.022 0.000 1.031 243 D CB 2.246 42.997 40.800 -0.082 0.000 1.451 243 D HN 0.275 nan 8.370 nan 0.000 0.505 244 G N 0.872 109.677 108.800 0.009 0.000 2.306 244 G HA2 0.391 4.261 3.960 -0.150 0.000 0.340 244 G HA3 0.391 4.261 3.960 -0.150 0.000 0.340 244 G C -1.825 173.126 174.900 0.085 0.000 1.630 244 G CA -0.560 44.591 45.100 0.086 0.000 0.937 244 G HN 0.495 nan 8.290 nan 0.000 0.693 245 D N -0.836 119.640 120.400 0.127 0.000 2.643 245 D HA 0.883 5.433 4.640 -0.150 0.000 0.283 245 D C 0.229 176.606 176.300 0.128 0.000 1.242 245 D CA 1.006 55.066 54.000 0.100 0.000 0.863 245 D CB 1.882 42.726 40.800 0.073 0.000 1.382 245 D HN 1.732 nan 8.370 nan 0.000 0.444 246 G N -0.474 108.365 108.800 0.064 0.000 2.328 246 G HA2 0.481 4.351 3.960 -0.150 0.000 0.299 246 G HA3 0.481 4.351 3.960 -0.150 0.000 0.299 246 G C -1.886 172.984 174.900 -0.049 0.000 1.435 246 G CA -0.434 44.672 45.100 0.009 0.000 0.865 246 G HN 0.625 nan 8.290 nan 0.000 0.601 247 I N -0.933 119.546 120.570 -0.151 0.000 2.908 247 I HA 0.640 4.720 4.170 -0.150 0.000 0.300 247 I C -1.288 174.715 176.117 -0.191 0.000 1.385 247 I CA -1.153 60.081 61.300 -0.109 0.000 1.004 247 I CB 1.830 39.751 38.000 -0.131 0.000 1.309 247 I HN 0.456 nan 8.210 nan 0.000 0.449 248 F N 4.097 124.060 119.950 0.022 0.000 2.399 248 F HA 0.494 4.931 4.527 -0.150 0.000 0.342 248 F C 0.675 176.519 175.800 0.073 0.000 1.106 248 F CA 0.247 58.281 58.000 0.056 0.000 1.196 248 F CB 1.628 40.684 39.000 0.093 0.000 1.163 248 F HN 0.441 nan 8.300 nan 0.000 0.547 249 S N 2.111 117.979 115.700 0.280 0.000 2.632 249 S HA 0.585 4.965 4.470 -0.150 0.000 0.289 249 S C -2.917 171.842 174.600 0.266 0.000 1.115 249 S CA -1.772 56.606 58.200 0.297 0.000 0.889 249 S CB 2.097 65.527 63.200 0.384 0.000 1.116 249 S HN 0.321 nan 8.310 nan 0.000 0.486 250 P HA 0.396 nan 4.420 nan 0.000 0.230 250 P C 0.421 177.806 177.300 0.142 0.000 1.791 250 P CA 0.574 63.770 63.100 0.159 0.000 1.020 250 P CB -0.645 31.130 31.700 0.124 0.000 1.977 251 G N 0.640 109.547 108.800 0.178 0.000 2.617 251 G HA2 0.032 3.902 3.960 -0.150 0.000 0.686 251 G HA3 0.032 3.902 3.960 -0.150 0.000 0.686 251 G C 0.701 175.703 174.900 0.169 0.000 1.214 251 G CA -0.523 44.686 45.100 0.182 0.000 0.796 251 G HN 0.293 nan 8.290 nan 0.000 0.654 252 G N 0.010 108.894 108.800 0.141 0.000 2.471 252 G HA2 0.330 4.200 3.960 -0.150 0.000 0.219 252 G HA3 0.330 4.200 3.960 -0.150 0.000 0.219 252 G C 1.980 176.903 174.900 0.039 0.000 1.125 252 G CA 2.328 47.474 45.100 0.076 0.000 0.775 252 G HN 1.956 nan 8.290 nan 0.000 0.548 253 A N 0.765 123.588 122.820 0.005 0.000 1.933 253 A HA 0.077 4.307 4.320 -0.150 0.000 0.218 253 A C 2.309 179.917 177.584 0.041 0.000 1.175 253 A CA 1.080 53.117 52.037 0.000 0.000 0.628 253 A CB -0.247 18.750 19.000 -0.004 0.000 0.814 253 A HN 0.388 nan 8.150 nan 0.000 0.444 254 I N -0.702 119.917 120.570 0.081 0.000 2.584 254 I HA -0.124 3.956 4.170 -0.150 0.000 0.255 254 I C 2.462 178.713 176.117 0.224 0.000 1.145 254 I CA 0.845 62.201 61.300 0.094 0.000 1.462 254 I CB -0.182 37.881 38.000 0.105 0.000 1.102 254 I HN 0.200 nan 8.210 nan 0.000 0.433 255 S N 1.061 116.921 115.700 0.267 0.000 2.359 255 S HA -0.198 4.182 4.470 -0.150 0.000 0.224 255 S C 1.674 176.412 174.600 0.230 0.000 1.035 255 S CA 1.742 60.129 58.200 0.310 0.000 1.018 255 S CB -0.589 62.738 63.200 0.211 0.000 0.876 255 S HN 0.508 nan 8.310 nan 0.000 0.448 256 N N 0.863 119.642 118.700 0.132 0.000 2.104 256 N HA -0.099 4.551 4.740 -0.150 0.000 0.190 256 N C 1.898 177.374 175.510 -0.057 0.000 1.024 256 N CA 1.275 54.334 53.050 0.014 0.000 0.853 256 N CB -0.214 38.306 38.487 0.055 0.000 1.008 256 N HN 0.324 nan 8.380 nan 0.000 0.424 257 M N 0.067 119.654 119.600 -0.021 0.000 2.080 257 M HA -0.251 4.139 4.480 -0.150 0.000 0.260 257 M C 1.511 177.768 176.300 -0.071 0.000 1.068 257 M CA 1.675 56.929 55.300 -0.077 0.000 1.109 257 M CB -0.172 32.369 32.600 -0.098 0.000 1.342 257 M HN 0.173 nan 8.290 nan 0.000 0.405 258 Y N 0.424 120.711 120.300 -0.021 0.000 2.114 258 Y HA -0.325 4.135 4.550 -0.150 0.000 0.282 258 Y C 3.071 178.953 175.900 -0.030 0.000 1.165 258 Y CA 2.320 60.420 58.100 0.001 0.000 1.148 258 Y CB -0.998 37.492 38.460 0.050 0.000 0.972 258 Y HN 0.525 nan 8.280 nan 0.000 0.504 259 S N -0.265 115.499 115.700 0.105 0.000 2.368 259 S HA -0.201 4.179 4.470 -0.150 0.000 0.225 259 S C 1.973 176.478 174.600 -0.157 0.000 1.030 259 S CA 1.617 59.843 58.200 0.044 0.000 0.999 259 S CB -1.038 62.068 63.200 -0.156 0.000 0.844 259 S HN 0.471 nan 8.310 nan 0.000 0.459 260 I N 1.164 121.555 120.570 -0.299 0.000 2.252 260 I HA -0.152 3.929 4.170 -0.150 0.000 0.245 260 I C 2.839 178.878 176.117 -0.129 0.000 1.102 260 I CA 1.471 62.470 61.300 -0.501 0.000 1.385 260 I CB -0.404 37.234 38.000 -0.604 0.000 1.064 260 I HN 0.300 nan 8.210 nan 0.000 0.414 261 M N 0.334 119.904 119.600 -0.050 0.000 2.117 261 M HA -0.197 4.193 4.480 -0.150 0.000 0.262 261 M C 2.585 178.903 176.300 0.029 0.000 1.065 261 M CA 2.055 57.373 55.300 0.031 0.000 1.114 261 M CB -0.479 32.121 32.600 -0.001 0.000 1.361 261 M HN 0.332 nan 8.290 nan 0.000 0.408 262 A N 0.355 123.149 122.820 -0.043 0.000 1.877 262 A HA -0.078 4.152 4.320 -0.150 0.000 0.216 262 A C 2.358 179.716 177.584 -0.377 0.000 1.186 262 A CA 1.976 53.951 52.037 -0.103 0.000 0.620 262 A CB -1.007 17.969 19.000 -0.039 0.000 0.822 262 A HN 0.503 nan 8.150 nan 0.000 0.443 263 A N -0.347 122.014 122.820 -0.765 0.000 1.902 263 A HA -0.186 4.044 4.320 -0.150 0.000 0.217 263 A C 2.269 180.011 177.584 0.263 0.000 1.181 263 A CA 1.830 53.465 52.037 -0.670 0.000 0.623 263 A CB -0.512 18.147 19.000 -0.568 0.000 0.818 263 A HN 0.566 nan 8.150 nan 0.000 0.443 264 R N -2.185 118.508 120.500 0.323 0.000 2.096 264 R HA -0.172 4.078 4.340 -0.150 0.000 0.235 264 R C 2.032 178.469 176.300 0.229 0.000 1.127 264 R CA 1.788 58.040 56.100 0.253 0.000 0.968 264 R CB -0.438 29.987 30.300 0.208 0.000 0.861 264 R HN 0.640 nan 8.270 nan 0.000 0.440 265 Y N 1.251 121.590 120.300 0.064 0.000 2.200 265 Y HA -0.221 4.239 4.550 -0.150 0.000 0.290 265 Y C 2.310 178.224 175.900 0.024 0.000 1.137 265 Y CA 2.072 60.197 58.100 0.042 0.000 1.163 265 Y CB 0.002 38.474 38.460 0.020 0.000 0.988 265 Y HN 0.024 nan 8.280 nan 0.000 0.518 266 K N -0.613 119.797 120.400 0.017 0.000 2.063 266 K HA -0.240 3.991 4.320 -0.150 0.000 0.208 266 K C 1.435 177.859 176.600 -0.293 0.000 1.048 266 K CA 2.270 58.478 56.287 -0.132 0.000 0.928 266 K CB -0.671 31.802 32.500 -0.045 0.000 0.713 266 K HN 0.400 nan 8.250 nan 0.000 0.442 267 Y N -1.474 118.805 120.300 -0.035 0.000 2.389 267 Y HA 0.208 4.668 4.550 -0.150 0.000 0.292 267 Y C 0.201 175.647 175.900 -0.757 0.000 1.117 267 Y CA 0.357 58.274 58.100 -0.305 0.000 1.195 267 Y CB 0.482 38.870 38.460 -0.120 0.000 1.076 267 Y HN -0.097 nan 8.280 nan 0.000 0.548 268 F N 0.644 120.613 119.950 0.031 0.000 2.710 268 F HA 0.364 4.801 4.527 -0.150 0.000 0.345 268 F C -2.025 173.693 175.800 -0.136 0.000 1.362 268 F CA -2.322 55.643 58.000 -0.057 0.000 1.175 268 F CB 0.974 39.928 39.000 -0.078 0.000 1.561 268 F HN -0.161 nan 8.300 nan 0.000 0.593 269 P HA -0.177 nan 4.420 nan 0.000 0.230 269 P C 1.111 178.372 177.300 -0.064 0.000 1.158 269 P CA 1.204 64.069 63.100 -0.392 0.000 0.769 269 P CB 0.234 31.538 31.700 -0.659 0.000 0.807 270 E N 0.292 120.492 120.200 0.001 0.000 2.418 270 E HA -0.044 4.216 4.350 -0.150 0.000 0.197 270 E C 1.637 178.260 176.600 0.038 0.000 1.026 270 E CA 0.589 57.008 56.400 0.032 0.000 0.862 270 E CB -1.198 28.523 29.700 0.036 0.000 0.799 270 E HN 0.092 nan 8.360 nan 0.000 0.518 271 V N 1.760 121.700 119.914 0.044 0.000 2.490 271 V HA -0.240 3.790 4.120 -0.150 0.000 0.250 271 V C 2.601 178.707 176.094 0.020 0.000 1.061 271 V CA 2.029 64.328 62.300 -0.001 0.000 1.064 271 V CB -0.723 31.076 31.823 -0.039 0.000 0.670 271 V HN 0.252 nan 8.190 nan 0.000 0.461 272 K N 0.573 121.026 120.400 0.089 0.000 2.026 272 K HA -0.217 4.013 4.320 -0.150 0.000 0.208 272 K C 2.278 178.906 176.600 0.047 0.000 1.048 272 K CA 2.175 58.517 56.287 0.091 0.000 0.929 272 K CB -0.222 32.388 32.500 0.183 0.000 0.713 272 K HN 0.697 nan 8.250 nan 0.000 0.439 273 T N -1.875 112.708 114.554 0.048 0.000 2.976 273 T HA 0.059 4.319 4.350 -0.150 0.000 0.257 273 T C 1.690 176.394 174.700 0.007 0.000 1.051 273 T CA 0.626 62.742 62.100 0.027 0.000 1.141 273 T CB 0.053 68.940 68.868 0.032 0.000 0.881 273 T HN 0.160 nan 8.240 nan 0.000 0.461 274 K N 0.762 121.162 120.400 0.001 0.000 2.334 274 K HA 0.466 4.696 4.320 -0.150 0.000 0.195 274 K C 1.059 177.637 176.600 -0.037 0.000 1.045 274 K CA 0.311 56.589 56.287 -0.015 0.000 1.004 274 K CB 0.431 32.924 32.500 -0.012 0.000 0.837 274 K HN 0.578 nan 8.250 nan 0.000 0.510 275 G N 1.016 109.786 108.800 -0.049 0.000 2.712 275 G HA2 -0.228 3.642 3.960 -0.150 0.000 0.683 275 G HA3 -0.228 3.642 3.960 -0.150 0.000 0.683 275 G C 0.332 175.155 174.900 -0.129 0.000 1.320 275 G CA -0.551 44.498 45.100 -0.085 0.000 0.847 275 G HN -0.136 nan 8.290 nan 0.000 0.553 276 M N 0.451 119.941 119.600 -0.182 0.000 2.229 276 M HA -0.051 4.339 4.480 -0.150 0.000 0.264 276 M C 2.904 179.080 176.300 -0.208 0.000 1.063 276 M CA 2.361 57.507 55.300 -0.256 0.000 1.114 276 M CB -1.476 30.922 32.600 -0.336 0.000 1.387 276 M HN 1.273 nan 8.290 nan 0.000 0.420 277 A N -0.342 122.388 122.820 -0.150 0.000 2.216 277 A HA 0.164 4.394 4.320 -0.150 0.000 0.214 277 A C 2.059 179.584 177.584 -0.099 0.000 1.160 277 A CA 1.465 53.432 52.037 -0.117 0.000 0.725 277 A CB -0.581 18.366 19.000 -0.088 0.000 0.784 277 A HN 0.469 nan 8.150 nan 0.000 0.472 278 A N -0.671 122.089 122.820 -0.099 0.000 2.348 278 A HA 0.486 4.716 4.320 -0.150 0.000 0.224 278 A C 0.821 178.360 177.584 -0.075 0.000 1.227 278 A CA 0.676 52.672 52.037 -0.069 0.000 0.885 278 A CB -0.422 18.550 19.000 -0.046 0.000 0.933 278 A HN 0.994 nan 8.150 nan 0.000 0.506 279 V N -4.131 115.699 119.914 -0.140 0.000 3.113 279 V HA 0.710 4.740 4.120 -0.150 0.000 0.316 279 V C -3.049 172.897 176.094 -0.245 0.000 1.125 279 V CA -2.623 59.559 62.300 -0.198 0.000 1.026 279 V CB 0.749 32.365 31.823 -0.344 0.000 1.080 279 V HN 0.056 nan 8.190 nan 0.000 0.444 280 P HA 0.169 nan 4.420 nan 0.000 0.271 280 P C -0.766 176.374 177.300 -0.266 0.000 1.238 280 P CA -0.366 62.613 63.100 -0.202 0.000 0.794 280 P CB 0.262 31.882 31.700 -0.135 0.000 0.959 281 K N 1.282 121.584 120.400 -0.164 0.000 2.351 281 K HA 0.098 4.328 4.320 -0.150 0.000 0.287 281 K C -0.754 175.754 176.600 -0.153 0.000 1.068 281 K CA -0.234 55.921 56.287 -0.219 0.000 0.998 281 K CB -0.365 31.915 32.500 -0.367 0.000 0.968 281 K HN 0.204 nan 8.250 nan 0.000 0.464 282 L N 5.267 126.399 121.223 -0.151 0.000 2.292 282 L HA 0.278 4.528 4.340 -0.150 0.000 0.284 282 L C -0.291 176.718 176.870 0.232 0.000 1.065 282 L CA -0.421 54.432 54.840 0.022 0.000 0.806 282 L CB 1.264 43.238 42.059 -0.142 0.000 1.175 282 L HN 0.369 nan 8.230 nan 0.000 0.431 283 V N 2.128 122.224 119.914 0.304 0.000 2.604 283 V HA 0.744 4.774 4.120 -0.150 0.000 0.305 283 V C -0.504 175.546 176.094 -0.073 0.000 1.043 283 V CA -0.887 61.448 62.300 0.058 0.000 0.888 283 V CB 1.820 33.594 31.823 -0.083 0.000 0.995 283 V HN 0.461 nan 8.190 nan 0.000 0.429 284 L N 4.404 125.430 121.223 -0.329 0.000 2.334 284 L HA 0.770 5.020 4.340 -0.150 0.000 0.270 284 L C -0.560 175.987 176.870 -0.537 0.000 1.018 284 L CA -0.236 54.403 54.840 -0.334 0.000 0.811 284 L CB 1.354 43.212 42.059 -0.335 0.000 1.271 284 L HN 0.643 nan 8.230 nan 0.000 0.443 285 F N -0.715 119.287 119.950 0.087 0.000 2.556 285 F HA 0.756 5.193 4.527 -0.150 0.000 0.314 285 F C 0.250 176.046 175.800 -0.007 0.000 1.106 285 F CA -0.552 57.484 58.000 0.061 0.000 0.911 285 F CB 2.471 41.556 39.000 0.141 0.000 1.190 285 F HN 0.386 nan 8.300 nan 0.000 0.448 286 T N 0.540 115.177 114.554 0.138 0.000 2.840 286 T HA 0.381 4.641 4.350 -0.150 0.000 0.317 286 T C -0.968 173.748 174.700 0.027 0.000 1.401 286 T CA -0.561 61.571 62.100 0.052 0.000 1.028 286 T CB 1.630 70.537 68.868 0.064 0.000 1.317 286 T HN 0.681 nan 8.240 nan 0.000 0.495 287 S N 0.859 116.551 115.700 -0.012 0.000 2.573 287 S HA 0.139 4.519 4.470 -0.150 0.000 0.277 287 S C 1.316 175.907 174.600 -0.014 0.000 1.346 287 S CA 0.252 58.439 58.200 -0.022 0.000 1.034 287 S CB 0.416 63.586 63.200 -0.049 0.000 0.879 287 S HN 0.747 nan 8.310 nan 0.000 0.528 288 E N 1.703 121.891 120.200 -0.020 0.000 2.267 288 E HA -0.159 4.101 4.350 -0.150 0.000 0.197 288 E C 1.252 177.817 176.600 -0.059 0.000 0.998 288 E CA 1.097 57.480 56.400 -0.029 0.000 0.830 288 E CB 0.034 29.716 29.700 -0.030 0.000 0.751 288 E HN 0.674 nan 8.360 nan 0.000 0.491 289 Q N 0.228 119.976 119.800 -0.086 0.000 2.179 289 Q HA 0.087 4.337 4.340 -0.150 0.000 0.213 289 Q C 0.065 176.021 176.000 -0.075 0.000 0.833 289 Q CA -0.290 55.440 55.803 -0.123 0.000 0.990 289 Q CB 1.124 29.721 28.738 -0.235 0.000 1.132 289 Q HN 0.067 nan 8.270 nan 0.000 0.493 290 S N -0.499 115.180 115.700 -0.034 0.000 2.624 290 S HA 0.090 4.470 4.470 -0.150 0.000 0.263 290 S C -0.010 174.618 174.600 0.047 0.000 1.287 290 S CA -0.743 57.463 58.200 0.010 0.000 0.990 290 S CB 0.820 64.034 63.200 0.022 0.000 0.950 290 S HN 0.294 nan 8.310 nan 0.000 0.561 291 H N 1.091 120.148 119.070 -0.022 0.000 2.732 291 H HA 0.039 4.505 4.556 -0.151 0.000 0.351 291 H C 0.913 176.218 175.328 -0.038 0.000 1.090 291 H CA 0.313 56.337 56.048 -0.039 0.000 1.431 291 H CB 0.386 30.087 29.762 -0.101 0.000 1.447 291 H HN 0.949 nan 8.280 nan 0.000 0.582 292 Y N 2.174 122.178 120.300 -0.495 0.000 2.569 292 Y HA -0.146 4.314 4.550 -0.150 0.000 0.293 292 Y C 2.088 177.915 175.900 -0.122 0.000 1.144 292 Y CA 0.597 58.532 58.100 -0.275 0.000 1.321 292 Y CB -0.441 37.839 38.460 -0.300 0.000 0.982 292 Y HN 0.411 nan 8.280 nan 0.000 0.558 293 S N 0.348 115.810 115.700 -0.396 0.000 2.442 293 S HA -0.139 4.241 4.470 -0.150 0.000 0.236 293 S C 1.698 176.281 174.600 -0.028 0.000 1.007 293 S CA 1.041 59.154 58.200 -0.146 0.000 0.965 293 S CB -0.667 62.539 63.200 0.009 0.000 0.773 293 S HN 0.456 nan 8.310 nan 0.000 0.504 294 I N 2.036 122.607 120.570 0.001 0.000 2.163 294 I HA -0.067 4.013 4.170 -0.150 0.000 0.240 294 I C 2.605 178.699 176.117 -0.038 0.000 1.081 294 I CA 1.236 62.530 61.300 -0.011 0.000 1.353 294 I CB -1.155 36.868 38.000 0.037 0.000 1.054 294 I HN 0.292 nan 8.210 nan 0.000 0.407 295 K N 1.037 121.433 120.400 -0.006 0.000 2.063 295 K HA -0.210 4.020 4.320 -0.150 0.000 0.208 295 K C 2.117 178.726 176.600 0.016 0.000 1.048 295 K CA 1.260 57.547 56.287 0.001 0.000 0.928 295 K CB -0.250 32.265 32.500 0.025 0.000 0.713 295 K HN 0.244 nan 8.250 nan 0.000 0.442 296 K N 0.481 120.906 120.400 0.041 0.000 2.026 296 K HA -0.094 4.137 4.320 -0.150 0.000 0.208 296 K C 2.045 178.659 176.600 0.024 0.000 1.048 296 K CA 1.323 57.643 56.287 0.055 0.000 0.929 296 K CB -0.106 32.448 32.500 0.090 0.000 0.713 296 K HN 0.132 nan 8.250 nan 0.000 0.439 297 A N 0.373 123.189 122.820 -0.006 0.000 1.930 297 A HA -0.035 4.195 4.320 -0.150 0.000 0.217 297 A C 2.323 179.915 177.584 0.013 0.000 1.175 297 A CA 1.753 53.779 52.037 -0.018 0.000 0.627 297 A CB -1.227 17.732 19.000 -0.069 0.000 0.815 297 A HN 0.500 nan 8.150 nan 0.000 0.443 298 G N -0.129 108.653 108.800 -0.032 0.000 2.491 298 G HA2 -0.114 3.757 3.960 -0.150 0.000 0.218 298 G HA3 -0.114 3.757 3.960 -0.150 0.000 0.218 298 G C 1.781 176.760 174.900 0.131 0.000 1.180 298 G CA 1.820 46.929 45.100 0.014 0.000 0.774 298 G HN 0.828 nan 8.290 nan 0.000 0.562 299 A N 1.039 123.897 122.820 0.063 0.000 1.877 299 A HA 0.283 4.513 4.320 -0.150 0.000 0.216 299 A C 2.848 180.460 177.584 0.046 0.000 1.186 299 A CA 2.436 54.503 52.037 0.050 0.000 0.620 299 A CB -0.874 18.143 19.000 0.029 0.000 0.822 299 A HN 0.899 nan 8.150 nan 0.000 0.443 300 A N -0.392 122.454 122.820 0.043 0.000 1.902 300 A HA 0.024 4.254 4.320 -0.150 0.000 0.217 300 A C 1.980 179.578 177.584 0.024 0.000 1.181 300 A CA 1.435 53.487 52.037 0.025 0.000 0.623 300 A CB -0.538 18.472 19.000 0.016 0.000 0.818 300 A HN 0.469 nan 8.150 nan 0.000 0.443 301 L N -1.333 119.935 121.223 0.076 0.000 2.599 301 L HA 0.216 4.466 4.340 -0.150 0.000 0.230 301 L C 1.562 178.383 176.870 -0.082 0.000 1.141 301 L CA 0.517 55.394 54.840 0.063 0.000 0.877 301 L CB -0.182 42.017 42.059 0.234 0.000 1.009 301 L HN 0.588 nan 8.230 nan 0.000 0.447 302 G N -0.976 107.792 108.800 -0.053 0.000 2.141 302 G HA2 -0.298 3.572 3.960 -0.150 0.000 0.231 302 G HA3 -0.298 3.572 3.960 -0.150 0.000 0.231 302 G C 0.454 175.214 174.900 -0.234 0.000 0.984 302 G CA -0.027 44.978 45.100 -0.159 0.000 0.660 302 G HN 0.270 nan 8.290 nan 0.000 0.525 303 F N 1.056 120.957 119.950 -0.081 0.000 2.335 303 F HA 0.399 4.836 4.527 -0.150 0.000 0.296 303 F C 1.980 177.724 175.800 -0.093 0.000 1.091 303 F CA 1.733 59.678 58.000 -0.091 0.000 1.399 303 F CB 0.091 39.053 39.000 -0.063 0.000 1.067 303 F HN 1.002 nan 8.300 nan 0.000 0.520 304 G N 0.199 109.064 108.800 0.108 0.000 2.862 304 G HA2 -0.203 3.667 3.960 -0.150 0.000 0.686 304 G HA3 -0.203 3.667 3.960 -0.150 0.000 0.686 304 G C 0.654 175.574 174.900 0.034 0.000 1.134 304 G CA -0.134 44.988 45.100 0.037 0.000 0.791 304 G HN 0.350 nan 8.290 nan 0.000 0.592 305 T N -1.406 113.155 114.554 0.011 0.000 2.962 305 T HA -0.047 4.213 4.350 -0.150 0.000 0.270 305 T C 1.570 176.260 174.700 -0.017 0.000 1.088 305 T CA 1.961 64.059 62.100 -0.004 0.000 1.127 305 T CB -0.065 68.802 68.868 -0.003 0.000 0.883 305 T HN 0.478 nan 8.240 nan 0.000 0.493 306 D N 2.048 122.438 120.400 -0.017 0.000 2.221 306 D HA -0.052 4.498 4.640 -0.150 0.000 0.204 306 D C 1.448 177.725 176.300 -0.038 0.000 0.982 306 D CA 0.780 54.767 54.000 -0.021 0.000 0.857 306 D CB -0.276 40.511 40.800 -0.023 0.000 0.934 306 D HN 0.464 nan 8.370 nan 0.000 0.475 307 N N 0.018 118.689 118.700 -0.049 0.000 2.235 307 N HA 0.036 4.686 4.740 -0.150 0.000 0.209 307 N C -0.512 174.922 175.510 -0.126 0.000 1.122 307 N CA 0.045 53.048 53.050 -0.078 0.000 0.845 307 N CB 1.728 40.185 38.487 -0.050 0.000 1.004 307 N HN -0.022 nan 8.380 nan 0.000 0.499 308 V N 2.981 122.826 119.914 -0.114 0.000 2.294 308 V HA 0.299 4.330 4.120 -0.150 0.000 0.272 308 V C 0.040 176.060 176.094 -0.124 0.000 1.027 308 V CA -0.543 61.668 62.300 -0.148 0.000 0.823 308 V CB 1.232 32.995 31.823 -0.100 0.000 1.030 308 V HN 0.021 nan 8.190 nan 0.000 0.457 309 I N 6.009 126.456 120.570 -0.204 0.000 2.331 309 I HA 0.350 4.430 4.170 -0.150 0.000 0.292 309 I C 0.126 176.269 176.117 0.044 0.000 0.998 309 I CA -0.305 60.941 61.300 -0.089 0.000 1.267 309 I CB 1.485 39.395 38.000 -0.151 0.000 1.386 309 I HN 0.386 nan 8.210 nan 0.000 0.476 310 L N 7.013 128.273 121.223 0.062 0.000 2.290 310 L HA 0.438 4.688 4.340 -0.150 0.000 0.284 310 L C 0.120 177.057 176.870 0.111 0.000 1.078 310 L CA -0.411 54.471 54.840 0.072 0.000 0.815 310 L CB 0.709 42.789 42.059 0.035 0.000 1.162 310 L HN 0.385 nan 8.230 nan 0.000 0.435 311 I N 3.370 124.005 120.570 0.109 0.000 2.396 311 I HA 0.197 4.277 4.170 -0.150 0.000 0.292 311 I C 0.446 176.596 176.117 0.056 0.000 0.999 311 I CA -0.611 60.755 61.300 0.110 0.000 1.310 311 I CB 0.957 39.015 38.000 0.096 0.000 1.404 311 I HN 0.521 nan 8.210 nan 0.000 0.496 312 K N 4.152 124.588 120.400 0.059 0.000 2.436 312 K HA 0.231 4.461 4.320 -0.150 0.000 0.275 312 K C -0.881 175.731 176.600 0.021 0.000 0.999 312 K CA -0.232 56.077 56.287 0.037 0.000 0.980 312 K CB 0.596 33.122 32.500 0.043 0.000 0.919 312 K HN 0.591 nan 8.250 nan 0.000 0.484 313 C N 2.986 122.288 119.300 0.002 0.000 2.391 313 C HA 0.240 4.610 4.460 -0.150 0.000 0.339 313 C C 0.492 175.488 174.990 0.010 0.000 1.205 313 C CA -1.108 57.904 59.018 -0.010 0.000 1.937 313 C CB 0.628 28.333 27.740 -0.059 0.000 2.341 313 C HN 0.952 nan 8.230 nan 0.000 0.516 314 N N 1.277 119.991 118.700 0.022 0.000 2.322 314 N HA 0.088 4.738 4.740 -0.150 0.000 0.270 314 N C 0.820 176.366 175.510 0.060 0.000 1.286 314 N CA -0.266 52.811 53.050 0.045 0.000 0.948 314 N CB 0.119 38.637 38.487 0.052 0.000 1.164 314 N HN 0.683 nan 8.380 nan 0.000 0.551 315 E N -0.318 119.936 120.200 0.089 0.000 2.130 315 E HA -0.197 4.063 4.350 -0.150 0.000 0.196 315 E C 1.172 177.860 176.600 0.147 0.000 0.998 315 E CA 1.613 58.094 56.400 0.135 0.000 0.806 315 E CB -0.038 29.749 29.700 0.146 0.000 0.738 315 E HN 0.599 nan 8.360 nan 0.000 0.459 316 R N -1.290 119.274 120.500 0.107 0.000 2.320 316 R HA 0.201 4.452 4.340 -0.150 0.000 0.211 316 R C 0.990 177.270 176.300 -0.034 0.000 0.931 316 R CA 0.514 56.635 56.100 0.035 0.000 1.071 316 R CB 0.199 30.578 30.300 0.131 0.000 1.025 316 R HN 0.296 nan 8.270 nan 0.000 0.495 317 G N 1.675 110.482 108.800 0.012 0.000 2.147 317 G HA2 -0.314 3.556 3.960 -0.150 0.000 0.244 317 G HA3 -0.314 3.556 3.960 -0.150 0.000 0.244 317 G C -0.248 174.617 174.900 -0.060 0.000 1.005 317 G CA 0.006 45.055 45.100 -0.085 0.000 0.713 317 G HN 0.270 nan 8.290 nan 0.000 0.515 318 K N -0.324 120.071 120.400 -0.007 0.000 2.110 318 K HA 0.608 4.838 4.320 -0.150 0.000 0.263 318 K C 0.895 177.493 176.600 -0.004 0.000 0.975 318 K CA -1.010 55.280 56.287 0.006 0.000 0.895 318 K CB 1.657 34.181 32.500 0.041 0.000 1.060 318 K HN 0.203 nan 8.250 nan 0.000 0.448 319 I N 3.112 123.674 120.570 -0.015 0.000 2.752 319 I HA -0.117 3.963 4.170 -0.150 0.000 0.289 319 I C 0.156 176.284 176.117 0.018 0.000 1.197 319 I CA 0.428 61.720 61.300 -0.013 0.000 1.432 319 I CB 0.260 38.225 38.000 -0.057 0.000 1.359 319 I HN 0.366 nan 8.210 nan 0.000 0.571 320 I N 9.500 130.091 120.570 0.036 0.000 2.291 320 I HA 0.135 4.215 4.170 -0.150 0.000 0.292 320 I C -1.490 174.678 176.117 0.084 0.000 1.064 320 I CA -1.550 59.783 61.300 0.054 0.000 1.269 320 I CB 0.724 38.755 38.000 0.051 0.000 1.418 320 I HN 0.422 nan 8.210 nan 0.000 0.485 321 P HA -0.215 nan 4.420 nan 0.000 0.216 321 P C 1.509 178.886 177.300 0.128 0.000 1.150 321 P CA 1.117 64.308 63.100 0.152 0.000 0.837 321 P CB 0.287 32.058 31.700 0.119 0.000 0.786 322 A N -0.285 122.580 122.820 0.074 0.000 1.933 322 A HA -0.252 3.978 4.320 -0.150 0.000 0.218 322 A C 2.159 179.761 177.584 0.030 0.000 1.175 322 A CA 2.240 54.301 52.037 0.040 0.000 0.628 322 A CB -1.590 17.430 19.000 0.034 0.000 0.814 322 A HN 0.169 nan 8.150 nan 0.000 0.444 323 D N -1.638 118.798 120.400 0.061 0.000 2.183 323 D HA -0.113 4.438 4.640 -0.150 0.000 0.203 323 D C 1.613 177.965 176.300 0.087 0.000 0.969 323 D CA 1.101 55.140 54.000 0.065 0.000 0.842 323 D CB -0.235 40.612 40.800 0.078 0.000 0.957 323 D HN 0.498 nan 8.370 nan 0.000 0.484 324 F N 0.890 120.799 119.950 -0.069 0.000 2.102 324 F HA -0.111 4.327 4.527 -0.149 0.000 0.298 324 F C 2.232 177.874 175.800 -0.263 0.000 1.105 324 F CA 1.382 59.288 58.000 -0.156 0.000 1.239 324 F CB -0.039 38.881 39.000 -0.133 0.000 0.991 324 F HN -0.067 nan 8.300 nan 0.000 0.474 325 E N 0.499 120.435 120.200 -0.440 0.000 2.110 325 E HA -0.216 4.044 4.350 -0.150 0.000 0.193 325 E C 2.188 178.547 176.600 -0.402 0.000 0.988 325 E CA 1.005 57.074 56.400 -0.551 0.000 0.804 325 E CB -0.254 29.302 29.700 -0.240 0.000 0.745 325 E HN 0.508 nan 8.360 nan 0.000 0.458 326 A N 1.271 123.970 122.820 -0.201 0.000 1.933 326 A HA -0.164 4.066 4.320 -0.150 0.000 0.218 326 A C 2.039 179.557 177.584 -0.110 0.000 1.175 326 A CA 1.270 53.235 52.037 -0.120 0.000 0.628 326 A CB -0.274 18.701 19.000 -0.041 0.000 0.814 326 A HN 0.064 nan 8.150 nan 0.000 0.444 327 K N -0.187 120.157 120.400 -0.093 0.000 2.097 327 K HA -0.007 4.223 4.320 -0.150 0.000 0.205 327 K C 1.851 178.443 176.600 -0.013 0.000 1.050 327 K CA 1.089 57.405 56.287 0.048 0.000 0.938 327 K CB -0.507 32.144 32.500 0.252 0.000 0.718 327 K HN 0.610 nan 8.250 nan 0.000 0.442 328 I N 0.852 121.171 120.570 -0.418 0.000 2.099 328 I HA -0.312 3.769 4.170 -0.150 0.000 0.239 328 I C 2.193 178.144 176.117 -0.277 0.000 1.066 328 I CA 0.944 61.944 61.300 -0.500 0.000 1.324 328 I CB -0.360 37.026 38.000 -1.022 0.000 1.037 328 I HN -0.007 nan 8.210 nan 0.000 0.401 329 L N 0.646 121.676 121.223 -0.323 0.000 2.013 329 L HA -0.265 3.985 4.340 -0.150 0.000 0.212 329 L C 2.522 179.346 176.870 -0.078 0.000 1.073 329 L CA 1.822 56.560 54.840 -0.169 0.000 0.753 329 L CB -0.919 41.062 42.059 -0.130 0.000 0.890 329 L HN 0.278 nan 8.230 nan 0.000 0.432 330 E N -1.036 119.132 120.200 -0.053 0.000 2.118 330 E HA -0.245 4.015 4.350 -0.150 0.000 0.195 330 E C 2.154 178.740 176.600 -0.024 0.000 0.992 330 E CA 1.080 57.467 56.400 -0.021 0.000 0.804 330 E CB 0.015 29.725 29.700 0.016 0.000 0.741 330 E HN 0.511 nan 8.360 nan 0.000 0.458 331 A N 1.881 124.731 122.820 0.051 0.000 1.873 331 A HA -0.194 4.037 4.320 -0.150 0.000 0.215 331 A C 1.998 179.579 177.584 -0.005 0.000 1.186 331 A CA 1.781 53.878 52.037 0.100 0.000 0.616 331 A CB -0.373 18.825 19.000 0.329 0.000 0.823 331 A HN 0.281 nan 8.150 nan 0.000 0.442 332 K N -1.061 119.350 120.400 0.018 0.000 2.365 332 K HA -0.024 4.206 4.320 -0.150 0.000 0.197 332 K C 1.856 178.435 176.600 -0.035 0.000 1.042 332 K CA 0.976 57.274 56.287 0.018 0.000 0.987 332 K CB -0.247 32.285 32.500 0.055 0.000 0.779 332 K HN 0.308 nan 8.250 nan 0.000 0.484 333 Q N 2.468 122.229 119.800 -0.065 0.000 2.167 333 Q HA -0.078 4.172 4.340 -0.150 0.000 0.202 333 Q C 1.589 177.514 176.000 -0.125 0.000 0.970 333 Q CA 1.763 57.523 55.803 -0.072 0.000 0.855 333 Q CB -0.248 28.453 28.738 -0.062 0.000 0.911 333 Q HN 0.719 nan 8.270 nan 0.000 0.438 334 K N -1.725 118.529 120.400 -0.244 0.000 2.410 334 K HA 0.340 4.570 4.320 -0.150 0.000 0.200 334 K C 1.130 177.483 176.600 -0.411 0.000 1.023 334 K CA 0.561 56.619 56.287 -0.382 0.000 1.149 334 K CB 0.391 32.545 32.500 -0.576 0.000 0.859 334 K HN 0.379 nan 8.250 nan 0.000 0.514 335 G N 1.098 109.783 108.800 -0.193 0.000 2.157 335 G HA2 -0.289 3.581 3.960 -0.150 0.000 0.248 335 G HA3 -0.289 3.581 3.960 -0.150 0.000 0.248 335 G C -0.159 174.844 174.900 0.171 0.000 0.979 335 G CA 0.008 45.104 45.100 -0.006 0.000 0.650 335 G HN 0.489 nan 8.290 nan 0.000 0.529 336 Y N -0.870 119.458 120.300 0.046 0.000 2.298 336 Y HA 0.503 4.963 4.550 -0.150 0.000 0.329 336 Y C 0.791 176.744 175.900 0.088 0.000 1.293 336 Y CA -1.230 56.902 58.100 0.052 0.000 1.388 336 Y CB 1.406 39.900 38.460 0.057 0.000 1.309 336 Y HN -0.024 nan 8.280 nan 0.000 0.544 337 V N 3.086 123.164 119.914 0.273 0.000 2.326 337 V HA 0.230 4.260 4.120 -0.150 0.000 0.281 337 V C -2.479 173.826 176.094 0.353 0.000 1.015 337 V CA -2.250 60.205 62.300 0.258 0.000 0.823 337 V CB 0.948 32.897 31.823 0.210 0.000 1.009 337 V HN 0.500 nan 8.190 nan 0.000 0.436 338 P HA 0.281 nan 4.420 nan 0.000 0.276 338 P C -0.091 177.491 177.300 0.469 0.000 1.243 338 P CA 0.008 63.420 63.100 0.519 0.000 0.768 338 P CB 0.336 32.305 31.700 0.447 0.000 0.856 339 F N 1.598 121.731 119.950 0.305 0.000 2.925 339 F HA 0.483 4.921 4.527 -0.150 0.000 0.355 339 F C -0.927 175.113 175.800 0.401 0.000 1.073 339 F CA -0.543 57.565 58.000 0.180 0.000 1.127 339 F CB 0.456 39.570 39.000 0.191 0.000 1.123 339 F HN 0.138 nan 8.300 nan 0.000 0.551 340 Y N 1.295 121.348 120.300 -0.412 0.000 2.480 340 Y HA 0.632 5.092 4.550 -0.150 0.000 0.329 340 Y C -2.195 173.722 175.900 0.029 0.000 1.127 340 Y CA -1.655 56.230 58.100 -0.358 0.000 1.037 340 Y CB 1.938 39.716 38.460 -1.137 0.000 1.320 340 Y HN -0.022 nan 8.280 nan 0.000 0.446 341 V N 5.748 125.457 119.914 -0.343 0.000 2.735 341 V HA 0.558 4.588 4.120 -0.150 0.000 0.310 341 V C -1.610 174.150 176.094 -0.556 0.000 1.061 341 V CA -0.626 61.514 62.300 -0.267 0.000 0.913 341 V CB 2.015 33.676 31.823 -0.269 0.000 1.005 341 V HN 0.867 nan 8.190 nan 0.000 0.428 342 N N 4.620 123.179 118.700 -0.234 0.000 2.424 342 N HA 0.735 5.385 4.740 -0.150 0.000 0.271 342 N C -0.645 174.807 175.510 -0.096 0.000 0.985 342 N CA 0.109 53.125 53.050 -0.058 0.000 0.921 342 N CB 1.803 40.412 38.487 0.202 0.000 1.149 342 N HN 0.951 nan 8.380 nan 0.000 0.492 343 A N 2.670 125.419 122.820 -0.117 0.000 2.304 343 A HA 0.623 4.853 4.320 -0.150 0.000 0.323 343 A C -0.674 176.851 177.584 -0.099 0.000 1.195 343 A CA -0.574 51.388 52.037 -0.126 0.000 0.826 343 A CB 0.586 19.502 19.000 -0.139 0.000 1.184 343 A HN 0.629 nan 8.150 nan 0.000 0.496 344 T N 1.500 116.002 114.554 -0.087 0.000 2.791 344 T HA 0.596 4.856 4.350 -0.150 0.000 0.288 344 T C 0.598 175.212 174.700 -0.143 0.000 0.999 344 T CA 0.503 62.538 62.100 -0.109 0.000 0.952 344 T CB 1.202 70.020 68.868 -0.083 0.000 0.938 344 T HN 2.166 nan 8.240 nan 0.000 0.444 345 A N 2.183 124.891 122.820 -0.187 0.000 3.447 345 A HA 0.309 4.539 4.320 -0.150 0.000 0.239 345 A C 1.043 178.258 177.584 -0.616 0.000 1.238 345 A CA 0.487 52.398 52.037 -0.211 0.000 1.344 345 A CB -1.837 17.078 19.000 -0.142 0.000 1.092 345 A HN 2.540 nan 8.150 nan 0.000 0.899 346 G N -0.705 107.471 108.800 -1.040 0.000 2.721 346 G HA2 0.460 4.330 3.960 -0.150 0.000 0.462 346 G HA3 0.460 4.330 3.960 -0.150 0.000 0.462 346 G C 0.212 175.009 174.900 -0.172 0.000 1.062 346 G CA 0.542 45.130 45.100 -0.852 0.000 1.233 346 G HN 2.546 nan 8.290 nan 0.000 0.545 347 T N -0.506 113.972 114.554 -0.126 0.000 2.860 347 T HA 0.543 4.803 4.350 -0.150 0.000 0.299 347 T C 1.733 176.453 174.700 0.033 0.000 1.045 347 T CA 0.696 62.780 62.100 -0.026 0.000 1.071 347 T CB 1.412 70.244 68.868 -0.059 0.000 0.985 347 T HN 0.473 nan 8.240 nan 0.000 0.537 348 T N 1.240 115.777 114.554 -0.029 0.000 2.821 348 T HA -0.051 4.210 4.350 -0.150 0.000 0.267 348 T C 1.869 176.496 174.700 -0.122 0.000 1.046 348 T CA 1.000 63.013 62.100 -0.144 0.000 1.139 348 T CB -0.196 68.649 68.868 -0.039 0.000 0.871 348 T HN 0.503 nan 8.240 nan 0.000 0.454 349 V N -0.708 119.205 119.914 -0.002 0.000 2.502 349 V HA 0.068 4.098 4.120 -0.150 0.000 0.234 349 V C 1.898 178.175 176.094 0.304 0.000 1.072 349 V CA 0.778 63.147 62.300 0.116 0.000 1.094 349 V CB -0.710 31.188 31.823 0.126 0.000 0.761 349 V HN 0.466 nan 8.190 nan 0.000 0.489 350 Y N 0.916 121.235 120.300 0.033 0.000 2.314 350 Y HA 0.124 4.583 4.550 -0.151 0.000 0.293 350 Y C 2.060 178.030 175.900 0.116 0.000 1.129 350 Y CA 0.436 58.546 58.100 0.018 0.000 1.201 350 Y CB -0.061 38.225 38.460 -0.289 0.000 0.999 350 Y HN 0.513 nan 8.280 nan 0.000 0.541 351 G N 0.673 109.627 108.800 0.257 0.000 2.176 351 G HA2 -0.254 3.616 3.960 -0.150 0.000 0.252 351 G HA3 -0.254 3.616 3.960 -0.150 0.000 0.252 351 G C 0.073 175.052 174.900 0.131 0.000 1.024 351 G CA -0.008 45.244 45.100 0.253 0.000 0.755 351 G HN 0.571 nan 8.290 nan 0.000 0.507 352 A N -0.708 122.153 122.820 0.068 0.000 2.332 352 A HA 0.773 5.003 4.320 -0.150 0.000 0.258 352 A C -0.249 177.258 177.584 -0.129 0.000 1.087 352 A CA -0.024 52.053 52.037 0.068 0.000 0.802 352 A CB 0.462 19.492 19.000 0.051 0.000 1.042 352 A HN 0.727 nan 8.150 nan 0.000 0.489 353 F N 0.913 120.873 119.950 0.016 0.000 2.449 353 F HA 0.267 4.704 4.527 -0.150 0.000 0.342 353 F C 0.013 175.796 175.800 -0.029 0.000 1.127 353 F CA -0.577 57.410 58.000 -0.022 0.000 0.975 353 F CB 1.581 40.545 39.000 -0.058 0.000 1.146 353 F HN 0.491 nan 8.300 nan 0.000 0.444 354 D N 4.934 125.379 120.400 0.074 0.000 2.423 354 D HA 0.076 4.626 4.640 -0.150 0.000 0.238 354 D C -2.149 174.179 176.300 0.046 0.000 1.142 354 D CA -1.045 52.971 54.000 0.026 0.000 0.884 354 D CB 0.648 41.425 40.800 -0.039 0.000 1.199 354 D HN 0.185 nan 8.370 nan 0.000 0.438 355 P HA 0.139 nan 4.420 nan 0.000 0.260 355 P C 0.933 178.242 177.300 0.015 0.000 1.651 355 P CA -0.036 63.082 63.100 0.030 0.000 1.139 355 P CB -0.050 31.671 31.700 0.035 0.000 1.756 356 I N 1.225 121.800 120.570 0.008 0.000 2.208 356 I HA -0.314 3.766 4.170 -0.150 0.000 0.245 356 I C 2.570 178.692 176.117 0.009 0.000 1.097 356 I CA 1.503 62.800 61.300 -0.006 0.000 1.363 356 I CB -0.433 37.558 38.000 -0.015 0.000 1.051 356 I HN 0.234 nan 8.210 nan 0.000 0.413 357 Q N 1.147 120.955 119.800 0.014 0.000 2.084 357 Q HA -0.222 4.028 4.340 -0.150 0.000 0.202 357 Q C 2.035 178.057 176.000 0.036 0.000 0.978 357 Q CA 1.736 57.551 55.803 0.021 0.000 0.844 357 Q CB -0.019 28.728 28.738 0.015 0.000 0.898 357 Q HN 0.462 nan 8.270 nan 0.000 0.426 358 E N -0.424 119.801 120.200 0.042 0.000 2.072 358 E HA -0.160 4.101 4.350 -0.150 0.000 0.191 358 E C 1.972 178.633 176.600 0.102 0.000 0.985 358 E CA 1.196 57.634 56.400 0.062 0.000 0.801 358 E CB -0.113 29.624 29.700 0.061 0.000 0.750 358 E HN 0.421 nan 8.360 nan 0.000 0.452 359 I N 1.149 121.775 120.570 0.093 0.000 2.252 359 I HA -0.252 3.829 4.170 -0.150 0.000 0.245 359 I C 2.532 178.747 176.117 0.163 0.000 1.102 359 I CA 0.904 62.288 61.300 0.140 0.000 1.385 359 I CB -0.250 37.729 38.000 -0.034 0.000 1.064 359 I HN 0.070 nan 8.210 nan 0.000 0.414 360 A N 0.455 123.325 122.820 0.083 0.000 1.933 360 A HA -0.244 3.987 4.320 -0.150 0.000 0.218 360 A C 1.943 179.574 177.584 0.078 0.000 1.175 360 A CA 2.076 54.154 52.037 0.069 0.000 0.628 360 A CB -0.587 18.435 19.000 0.036 0.000 0.814 360 A HN 0.333 nan 8.150 nan 0.000 0.444 361 D N 0.113 120.557 120.400 0.072 0.000 2.117 361 D HA -0.129 4.421 4.640 -0.150 0.000 0.197 361 D C 1.821 178.162 176.300 0.068 0.000 0.987 361 D CA 1.284 55.316 54.000 0.053 0.000 0.829 361 D CB -0.361 40.465 40.800 0.042 0.000 0.961 361 D HN 0.545 nan 8.370 nan 0.000 0.460 362 I N 0.303 120.947 120.570 0.124 0.000 2.315 362 I HA -0.255 3.825 4.170 -0.150 0.000 0.248 362 I C 2.390 178.623 176.117 0.193 0.000 1.117 362 I CA 0.531 61.921 61.300 0.151 0.000 1.404 362 I CB -0.163 37.900 38.000 0.105 0.000 1.071 362 I HN 0.066 nan 8.210 nan 0.000 0.419 363 C N 0.381 119.809 119.300 0.213 0.000 2.446 363 C HA -0.155 4.215 4.460 -0.150 0.000 0.277 363 C C 2.792 177.863 174.990 0.134 0.000 1.275 363 C CA 0.899 60.037 59.018 0.200 0.000 1.727 363 C CB -0.914 26.933 27.740 0.179 0.000 2.010 363 C HN 0.516 nan 8.230 nan 0.000 0.486 364 E N 0.985 121.232 120.200 0.079 0.000 2.077 364 E HA -0.244 4.017 4.350 -0.150 0.000 0.193 364 E C 2.241 178.837 176.600 -0.007 0.000 0.989 364 E CA 1.104 57.525 56.400 0.035 0.000 0.800 364 E CB -0.148 29.559 29.700 0.013 0.000 0.746 364 E HN 0.577 nan 8.360 nan 0.000 0.452 365 K N -0.536 119.828 120.400 -0.060 0.000 2.057 365 K HA -0.168 4.062 4.320 -0.150 0.000 0.207 365 K C 1.219 177.621 176.600 -0.329 0.000 1.049 365 K CA 1.465 57.606 56.287 -0.243 0.000 0.931 365 K CB -0.053 32.218 32.500 -0.383 0.000 0.714 365 K HN 0.194 nan 8.250 nan 0.000 0.440 366 Y N 0.235 120.519 120.300 -0.027 0.000 2.458 366 Y HA 0.160 4.620 4.550 -0.150 0.000 0.256 366 Y C 0.026 175.937 175.900 0.019 0.000 1.159 366 Y CA -0.279 57.805 58.100 -0.027 0.000 1.261 366 Y CB 0.250 38.653 38.460 -0.094 0.000 1.119 366 Y HN 0.184 nan 8.280 nan 0.000 0.524 367 N N 0.987 119.778 118.700 0.151 0.000 2.681 367 N HA -0.188 4.462 4.740 -0.150 0.000 0.259 367 N C -1.753 173.871 175.510 0.190 0.000 1.066 367 N CA 0.294 53.451 53.050 0.177 0.000 0.717 367 N CB -1.236 37.352 38.487 0.168 0.000 0.885 367 N HN 0.198 nan 8.380 nan 0.000 0.547 368 L N 0.860 122.221 121.223 0.229 0.000 2.334 368 L HA 0.532 4.782 4.340 -0.150 0.000 0.276 368 L C 0.125 177.222 176.870 0.378 0.000 1.014 368 L CA -0.622 54.377 54.840 0.266 0.000 0.815 368 L CB 0.969 43.178 42.059 0.252 0.000 1.268 368 L HN 0.290 nan 8.230 nan 0.000 0.428 369 W N 4.788 126.275 121.300 0.311 0.000 2.303 369 W HA 0.241 4.811 4.660 -0.150 0.000 0.318 369 W C -1.137 175.410 176.519 0.047 0.000 1.362 369 W CA -0.619 56.903 57.345 0.295 0.000 1.234 369 W CB 1.133 30.880 29.460 0.478 0.000 1.248 369 W HN 0.352 nan 8.180 nan 0.000 0.546 370 L N 7.739 128.925 121.223 -0.062 0.000 2.265 370 L HA 0.263 4.513 4.340 -0.150 0.000 0.289 370 L C -1.036 175.829 176.870 -0.010 0.000 1.033 370 L CA -0.391 54.415 54.840 -0.056 0.000 0.814 370 L CB 0.755 42.779 42.059 -0.059 0.000 1.203 370 L HN 0.458 nan 8.230 nan 0.000 0.423 371 H N 3.616 122.651 119.070 -0.058 0.000 2.459 371 H HA 0.678 5.144 4.556 -0.150 0.000 0.332 371 H C -1.407 173.932 175.328 0.018 0.000 1.094 371 H CA -0.646 55.458 56.048 0.093 0.000 1.224 371 H CB 1.625 31.501 29.762 0.191 0.000 1.449 371 H HN 0.428 nan 8.280 nan 0.000 0.484 372 V N 5.326 124.893 119.914 -0.577 0.000 2.357 372 V HA 0.096 4.126 4.120 -0.150 0.000 0.284 372 V C -0.172 175.562 176.094 -0.602 0.000 1.018 372 V CA -0.813 61.224 62.300 -0.438 0.000 0.841 372 V CB 1.187 32.878 31.823 -0.221 0.000 0.991 372 V HN 0.833 nan 8.190 nan 0.000 0.437 373 D N 4.894 125.098 120.400 -0.325 0.000 2.483 373 D HA 0.326 4.876 4.640 -0.150 0.000 0.220 373 D C 0.646 176.884 176.300 -0.105 0.000 1.173 373 D CA -0.126 53.812 54.000 -0.105 0.000 0.964 373 D CB 1.243 42.078 40.800 0.059 0.000 1.046 373 D HN 0.625 nan 8.370 nan 0.000 0.517 374 A N 3.082 125.828 122.820 -0.123 0.000 2.577 374 A HA 0.479 4.709 4.320 -0.150 0.000 0.280 374 A C 1.828 179.362 177.584 -0.085 0.000 1.331 374 A CA 0.327 52.269 52.037 -0.158 0.000 0.935 374 A CB -0.045 18.775 19.000 -0.299 0.000 1.082 374 A HN 0.519 nan 8.150 nan 0.000 0.525 375 A N 0.028 122.849 122.820 0.002 0.000 1.892 375 A HA -0.215 4.015 4.320 -0.150 0.000 0.218 375 A C 1.953 179.606 177.584 0.115 0.000 1.188 375 A CA 1.700 53.764 52.037 0.046 0.000 0.631 375 A CB -0.658 18.331 19.000 -0.018 0.000 0.822 375 A HN 0.925 nan 8.150 nan 0.000 0.447 376 W N -0.451 120.771 121.300 -0.130 0.000 2.644 376 W HA 0.107 4.679 4.660 -0.148 0.000 0.279 376 W C 1.906 178.441 176.519 0.028 0.000 1.164 376 W CA 0.615 57.886 57.345 -0.122 0.000 1.457 376 W CB 0.110 29.436 29.460 -0.223 0.000 1.087 376 W HN 0.360 nan 8.180 nan 0.000 0.573 377 G N 0.299 109.027 108.800 -0.120 0.000 2.813 377 G HA2 -0.033 3.838 3.960 -0.150 0.000 0.209 377 G HA3 -0.033 3.838 3.960 -0.150 0.000 0.209 377 G C 1.506 176.285 174.900 -0.201 0.000 1.150 377 G CA 0.641 45.679 45.100 -0.103 0.000 0.785 377 G HN 0.367 nan 8.290 nan 0.000 0.535 378 G N 1.033 109.611 108.800 -0.370 0.000 2.448 378 G HA2 0.028 3.898 3.960 -0.150 0.000 0.219 378 G HA3 0.028 3.898 3.960 -0.150 0.000 0.219 378 G C 1.681 176.111 174.900 -0.784 0.000 1.127 378 G CA 1.126 45.673 45.100 -0.922 0.000 0.766 378 G HN 0.462 nan 8.290 nan 0.000 0.552 379 G N 0.820 109.459 108.800 -0.267 0.000 2.450 379 G HA2 -0.123 3.747 3.960 -0.150 0.000 0.220 379 G HA3 -0.123 3.747 3.960 -0.150 0.000 0.220 379 G C 1.576 176.355 174.900 -0.202 0.000 1.130 379 G CA 0.610 45.648 45.100 -0.104 0.000 0.760 379 G HN 0.373 nan 8.290 nan 0.000 0.557 380 L N 0.235 121.272 121.223 -0.310 0.000 2.362 380 L HA 0.169 4.419 4.340 -0.150 0.000 0.219 380 L C 2.606 179.324 176.870 -0.253 0.000 1.134 380 L CA 0.565 55.222 54.840 -0.305 0.000 0.807 380 L CB -0.253 41.566 42.059 -0.400 0.000 0.927 380 L HN 0.178 nan 8.230 nan 0.000 0.447 381 L N -1.455 119.573 121.223 -0.325 0.000 2.191 381 L HA -0.192 4.058 4.340 -0.150 0.000 0.212 381 L C 2.126 178.935 176.870 -0.101 0.000 1.103 381 L CA 0.644 55.316 54.840 -0.281 0.000 0.769 381 L CB -0.415 41.335 42.059 -0.515 0.000 0.908 381 L HN 0.308 nan 8.230 nan 0.000 0.438 382 M N -1.198 118.371 119.600 -0.052 0.000 2.557 382 M HA 0.015 4.405 4.480 -0.150 0.000 0.259 382 M C 1.058 177.374 176.300 0.026 0.000 1.086 382 M CA 0.573 55.886 55.300 0.022 0.000 1.096 382 M CB -0.847 31.757 32.600 0.007 0.000 1.424 382 M HN 0.095 nan 8.290 nan 0.000 0.488 383 S N 0.227 115.922 115.700 -0.007 0.000 2.433 383 S HA 0.375 4.755 4.470 -0.150 0.000 0.310 383 S C 0.996 175.602 174.600 0.009 0.000 1.097 383 S CA -0.565 57.649 58.200 0.024 0.000 1.103 383 S CB 1.414 64.652 63.200 0.064 0.000 0.992 383 S HN 0.269 nan 8.310 nan 0.000 0.469 384 R N 3.110 123.617 120.500 0.012 0.000 2.105 384 R HA -0.069 4.181 4.340 -0.150 0.000 0.239 384 R C 2.206 178.493 176.300 -0.022 0.000 1.135 384 R CA 1.742 57.840 56.100 -0.004 0.000 0.967 384 R CB -0.127 30.172 30.300 -0.001 0.000 0.861 384 R HN 0.717 nan 8.270 nan 0.000 0.442 385 K N -0.485 119.887 120.400 -0.045 0.000 2.097 385 K HA -0.141 4.089 4.320 -0.150 0.000 0.205 385 K C 1.088 177.558 176.600 -0.218 0.000 1.050 385 K CA 1.336 57.529 56.287 -0.156 0.000 0.938 385 K CB 0.154 32.522 32.500 -0.220 0.000 0.718 385 K HN 0.371 nan 8.250 nan 0.000 0.442 386 H N -0.452 118.588 119.070 -0.050 0.000 2.874 386 H HA 0.081 4.547 4.556 -0.149 0.000 0.264 386 H C 1.695 176.790 175.328 -0.389 0.000 1.007 386 H CA 0.336 56.257 56.048 -0.212 0.000 1.207 386 H CB 0.580 30.183 29.762 -0.266 0.000 1.487 386 H HN 0.305 nan 8.280 nan 0.000 0.505 387 R N 1.515 121.932 120.500 -0.138 0.000 2.241 387 R HA -0.138 4.112 4.340 -0.150 0.000 0.224 387 R C 1.745 177.894 176.300 -0.251 0.000 1.101 387 R CA 1.694 57.670 56.100 -0.207 0.000 0.995 387 R CB -0.991 29.235 30.300 -0.123 0.000 0.870 387 R HN 0.442 nan 8.270 nan 0.000 0.463 388 H N 0.324 119.279 119.070 -0.192 0.000 2.489 388 H HA 0.082 4.548 4.556 -0.150 0.000 0.293 388 H C 1.194 176.379 175.328 -0.238 0.000 1.066 388 H CA 1.187 57.126 56.048 -0.182 0.000 1.305 388 H CB -0.021 29.648 29.762 -0.154 0.000 1.386 388 H HN 0.236 nan 8.280 nan 0.000 0.551 389 K N 0.120 119.981 120.400 -0.900 0.000 2.362 389 K HA -0.004 4.226 4.320 -0.150 0.000 0.200 389 K C 0.508 176.746 176.600 -0.603 0.000 1.046 389 K CA 0.905 56.652 56.287 -0.900 0.000 0.952 389 K CB 0.201 31.809 32.500 -1.487 0.000 0.753 389 K HN 0.308 nan 8.250 nan 0.000 0.466 390 L N 0.790 121.770 121.223 -0.405 0.000 2.769 390 L HA 0.114 4.364 4.340 -0.150 0.000 0.240 390 L C -0.370 176.419 176.870 -0.137 0.000 1.163 390 L CA -0.270 54.448 54.840 -0.203 0.000 0.962 390 L CB -0.146 41.783 42.059 -0.216 0.000 1.258 390 L HN -0.042 nan 8.230 nan 0.000 0.513 391 N N 1.607 120.237 118.700 -0.117 0.000 2.294 391 N HA 0.227 4.877 4.740 -0.150 0.000 0.263 391 N C 1.327 176.815 175.510 -0.036 0.000 1.281 391 N CA 1.402 54.417 53.050 -0.058 0.000 0.846 391 N CB 0.766 39.237 38.487 -0.027 0.000 1.061 391 N HN 0.385 nan 8.380 nan 0.000 0.478 392 G N 2.059 110.846 108.800 -0.022 0.000 2.238 392 G HA2 -0.278 3.592 3.960 -0.150 0.000 0.217 392 G HA3 -0.278 3.592 3.960 -0.150 0.000 0.217 392 G C 0.941 175.844 174.900 0.006 0.000 0.996 392 G CA 0.146 45.245 45.100 -0.002 0.000 0.632 392 G HN 0.575 nan 8.290 nan 0.000 0.503 393 I N 1.858 122.411 120.570 -0.029 0.000 2.423 393 I HA -0.127 3.953 4.170 -0.150 0.000 0.254 393 I C 2.683 178.826 176.117 0.044 0.000 1.151 393 I CA 2.250 63.525 61.300 -0.042 0.000 1.421 393 I CB -0.004 37.908 38.000 -0.147 0.000 1.079 393 I HN 0.483 nan 8.210 nan 0.000 0.431 394 E N 1.198 121.436 120.200 0.064 0.000 2.409 394 E HA -0.235 4.025 4.350 -0.150 0.000 0.198 394 E C 1.548 178.363 176.600 0.358 0.000 1.024 394 E CA 0.911 57.446 56.400 0.226 0.000 0.861 394 E CB -0.345 29.438 29.700 0.139 0.000 0.788 394 E HN 0.558 nan 8.360 nan 0.000 0.521 395 R N 0.481 121.099 120.500 0.197 0.000 2.334 395 R HA 0.316 4.566 4.340 -0.150 0.000 0.216 395 R C 0.645 176.989 176.300 0.073 0.000 0.905 395 R CA 0.378 56.538 56.100 0.101 0.000 1.064 395 R CB 0.524 30.851 30.300 0.044 0.000 1.046 395 R HN 0.093 nan 8.270 nan 0.000 0.508 396 A N 1.147 124.085 122.820 0.196 0.000 2.445 396 A HA 0.061 4.291 4.320 -0.150 0.000 0.242 396 A C 0.307 177.893 177.584 0.003 0.000 1.075 396 A CA -0.167 51.947 52.037 0.128 0.000 0.777 396 A CB 0.228 19.351 19.000 0.205 0.000 1.013 396 A HN 0.270 nan 8.150 nan 0.000 0.493 397 N N -0.352 118.162 118.700 -0.310 0.000 2.415 397 N HA 0.061 4.711 4.740 -0.150 0.000 0.176 397 N C 0.028 175.359 175.510 -0.298 0.000 1.042 397 N CA 0.994 53.603 53.050 -0.734 0.000 0.902 397 N CB 0.172 37.601 38.487 -1.763 0.000 0.986 397 N HN 0.736 nan 8.380 nan 0.000 0.447 398 S N -1.083 114.752 115.700 0.226 0.000 2.570 398 S HA 0.675 5.055 4.470 -0.150 0.000 0.270 398 S C -1.254 173.648 174.600 0.503 0.000 1.149 398 S CA -0.906 57.677 58.200 0.639 0.000 0.837 398 S CB 2.128 65.894 63.200 0.943 0.000 1.124 398 S HN -0.205 nan 8.310 nan 0.000 0.465 399 V N 1.418 121.583 119.914 0.418 0.000 2.668 399 V HA 0.563 4.593 4.120 -0.150 0.000 0.304 399 V C -0.383 175.840 176.094 0.214 0.000 1.071 399 V CA -0.479 61.884 62.300 0.105 0.000 0.894 399 V CB 2.082 33.868 31.823 -0.061 0.000 1.008 399 V HN 1.041 nan 8.190 nan 0.000 0.425 400 T N 4.985 119.644 114.554 0.175 0.000 2.799 400 T HA 0.464 4.724 4.350 -0.150 0.000 0.286 400 T C -1.220 173.590 174.700 0.183 0.000 0.973 400 T CA -0.095 62.145 62.100 0.232 0.000 1.035 400 T CB 0.691 69.737 68.868 0.296 0.000 0.932 400 T HN 0.625 nan 8.240 nan 0.000 0.469 401 W N 3.948 125.217 121.300 -0.052 0.000 2.968 401 W HA 0.445 5.014 4.660 -0.151 0.000 0.337 401 W C -1.700 174.746 176.519 -0.122 0.000 1.060 401 W CA -1.374 55.913 57.345 -0.098 0.000 1.240 401 W CB 0.745 30.137 29.460 -0.114 0.000 1.370 401 W HN 0.400 nan 8.180 nan 0.000 0.459 402 N N 7.658 126.513 118.700 0.258 0.000 2.699 402 N HA 0.277 4.927 4.740 -0.150 0.000 0.232 402 N C -1.856 173.565 175.510 -0.147 0.000 1.027 402 N CA -1.892 51.102 53.050 -0.094 0.000 0.920 402 N CB 1.602 39.875 38.487 -0.358 0.000 1.148 402 N HN 0.077 nan 8.380 nan 0.000 0.509 403 P HA -0.167 nan 4.420 nan 0.000 0.218 403 P C 0.055 177.220 177.300 -0.226 0.000 1.146 403 P CA 1.359 64.160 63.100 -0.498 0.000 0.813 403 P CB 0.018 31.011 31.700 -1.178 0.000 0.778 407 M N 0.305 119.943 119.600 0.063 0.000 2.619 407 M HA 0.196 4.586 4.480 -0.150 0.000 0.251 407 M C 1.210 177.625 176.300 0.192 0.000 1.106 407 M CA 1.234 56.569 55.300 0.059 0.000 1.086 407 M CB -0.152 32.270 32.600 -0.297 0.000 1.465 407 M HN 0.591 nan 8.290 nan 0.000 0.506 408 G N 1.390 110.285 108.800 0.157 0.000 2.198 408 G HA2 -0.210 3.660 3.960 -0.150 0.000 0.260 408 G HA3 -0.210 3.660 3.960 -0.150 0.000 0.260 408 G C 0.023 175.019 174.900 0.160 0.000 1.025 408 G CA -0.107 45.097 45.100 0.175 0.000 0.769 408 G HN 0.339 nan 8.290 nan 0.000 0.507 409 V N 0.629 120.619 119.914 0.127 0.000 2.715 409 V HA 0.381 4.411 4.120 -0.150 0.000 0.299 409 V C 1.313 177.481 176.094 0.124 0.000 1.054 409 V CA -0.656 61.713 62.300 0.115 0.000 1.077 409 V CB 1.250 33.082 31.823 0.016 0.000 0.972 409 V HN 0.310 nan 8.190 nan 0.000 0.484 410 L N 4.133 125.415 121.223 0.097 0.000 2.490 410 L HA 0.147 4.397 4.340 -0.150 0.000 0.274 410 L C 0.265 177.163 176.870 0.046 0.000 1.201 410 L CA 0.505 55.387 54.840 0.070 0.000 0.869 410 L CB -0.057 42.032 42.059 0.050 0.000 1.123 410 L HN 0.469 nan 8.230 nan 0.000 0.484 411 L N 3.564 124.775 121.223 -0.019 0.000 2.615 411 L HA -0.118 4.133 4.340 -0.150 0.000 0.284 411 L C 0.435 177.250 176.870 -0.092 0.000 1.237 411 L CA 0.899 55.642 54.840 -0.161 0.000 0.905 411 L CB 0.040 42.007 42.059 -0.154 0.000 1.149 411 L HN 0.626 nan 8.230 nan 0.000 0.499 412 Q N 2.879 122.622 119.800 -0.095 0.000 2.226 412 Q HA 0.475 4.725 4.340 -0.150 0.000 0.256 412 Q C -1.141 174.901 176.000 0.069 0.000 0.962 412 Q CA -0.632 55.078 55.803 -0.154 0.000 0.887 412 Q CB 2.329 31.015 28.738 -0.086 0.000 1.282 412 Q HN 0.655 nan 8.270 nan 0.000 0.449 413 C N 1.611 121.085 119.300 0.291 0.000 2.982 413 C HA 0.553 4.923 4.460 -0.150 0.000 0.372 413 C C -1.138 174.062 174.990 0.350 0.000 1.061 413 C CA -0.207 58.970 59.018 0.264 0.000 1.309 413 C CB 0.222 27.994 27.740 0.052 0.000 1.766 413 C HN 0.730 nan 8.230 nan 0.000 0.504 414 S N 3.728 119.674 115.700 0.410 0.000 2.575 414 S HA 0.879 5.259 4.470 -0.150 0.000 0.278 414 S C -0.552 174.132 174.600 0.140 0.000 1.139 414 S CA 0.185 58.530 58.200 0.240 0.000 0.954 414 S CB 1.454 64.796 63.200 0.237 0.000 1.054 414 S HN 1.508 nan 8.310 nan 0.000 0.483 415 A N 3.698 126.433 122.820 -0.142 0.000 2.350 415 A HA 0.828 5.058 4.320 -0.150 0.000 0.324 415 A C -0.851 176.652 177.584 -0.135 0.000 1.118 415 A CA -0.668 51.098 52.037 -0.451 0.000 0.783 415 A CB 0.959 19.448 19.000 -0.852 0.000 1.236 415 A HN 0.898 nan 8.150 nan 0.000 0.457 416 I N 2.139 122.626 120.570 -0.138 0.000 2.354 416 I HA 0.530 4.611 4.170 -0.150 0.000 0.292 416 I C -1.029 175.108 176.117 0.033 0.000 0.989 416 I CA -0.614 60.698 61.300 0.020 0.000 1.188 416 I CB 0.821 38.834 38.000 0.023 0.000 1.342 416 I HN 0.522 nan 8.210 nan 0.000 0.457 417 L N 7.575 128.905 121.223 0.179 0.000 2.307 417 L HA 0.686 4.936 4.340 -0.150 0.000 0.284 417 L C -0.954 176.231 176.870 0.526 0.000 1.023 417 L CA -0.975 54.036 54.840 0.285 0.000 0.810 417 L CB 1.648 43.819 42.059 0.186 0.000 1.231 417 L HN 0.260 nan 8.230 nan 0.000 0.423 418 V N 2.627 122.825 119.914 0.474 0.000 2.531 418 V HA 0.197 4.227 4.120 -0.150 0.000 0.301 418 V C 0.709 176.805 176.094 0.003 0.000 1.034 418 V CA -0.755 61.740 62.300 0.325 0.000 0.865 418 V CB 1.842 33.840 31.823 0.291 0.000 0.995 418 V HN 0.762 nan 8.190 nan 0.000 0.424 419 K N 3.320 123.366 120.400 -0.590 0.000 2.026 419 K HA -0.065 4.165 4.320 -0.150 0.000 0.208 419 K C 0.897 177.239 176.600 -0.430 0.000 1.048 419 K CA 1.505 57.157 56.287 -1.059 0.000 0.929 419 K CB 0.221 31.872 32.500 -1.415 0.000 0.713 419 K HN 0.760 nan 8.250 nan 0.000 0.439 420 E N 1.209 121.255 120.200 -0.256 0.000 2.167 420 E HA 0.056 4.317 4.350 -0.150 0.000 0.284 420 E C -1.184 175.411 176.600 -0.008 0.000 1.016 420 E CA -0.472 55.860 56.400 -0.113 0.000 0.817 420 E CB 0.973 30.625 29.700 -0.080 0.000 1.080 420 E HN 0.076 nan 8.360 nan 0.000 0.397 421 K N 2.517 122.912 120.400 -0.007 0.000 2.237 421 K HA 0.269 4.499 4.320 -0.150 0.000 0.270 421 K C 0.626 177.247 176.600 0.034 0.000 1.015 421 K CA 0.944 57.243 56.287 0.020 0.000 0.949 421 K CB 0.670 33.174 32.500 0.006 0.000 0.976 421 K HN 0.741 nan 8.250 nan 0.000 0.472 422 G N 2.927 111.752 108.800 0.040 0.000 2.234 422 G HA2 -0.257 3.613 3.960 -0.150 0.000 0.235 422 G HA3 -0.257 3.613 3.960 -0.150 0.000 0.235 422 G C 0.840 175.789 174.900 0.082 0.000 0.997 422 G CA 0.306 45.434 45.100 0.046 0.000 0.623 422 G HN 0.613 nan 8.290 nan 0.000 0.514 423 I N 0.784 121.427 120.570 0.122 0.000 2.202 423 I HA -0.047 4.033 4.170 -0.150 0.000 0.242 423 I C 2.844 179.009 176.117 0.079 0.000 1.091 423 I CA 1.385 62.797 61.300 0.187 0.000 1.368 423 I CB -0.398 37.765 38.000 0.271 0.000 1.058 423 I HN 0.234 nan 8.210 nan 0.000 0.410 424 L N 0.157 121.423 121.223 0.072 0.000 2.042 424 L HA -0.264 3.986 4.340 -0.150 0.000 0.210 424 L C 2.708 179.553 176.870 -0.041 0.000 1.076 424 L CA 1.396 56.258 54.840 0.037 0.000 0.749 424 L CB -0.584 41.507 42.059 0.053 0.000 0.893 424 L HN 0.290 nan 8.230 nan 0.000 0.432 425 Q N 0.343 120.116 119.800 -0.045 0.000 2.020 425 Q HA -0.149 4.101 4.340 -0.150 0.000 0.202 425 Q C 2.126 178.041 176.000 -0.143 0.000 0.982 425 Q CA 2.144 57.899 55.803 -0.081 0.000 0.838 425 Q CB -0.671 28.034 28.738 -0.054 0.000 0.899 425 Q HN 0.395 nan 8.270 nan 0.000 0.423 426 G N -0.232 108.476 108.800 -0.153 0.000 2.440 426 G HA2 -0.320 3.550 3.960 -0.150 0.000 0.218 426 G HA3 -0.320 3.550 3.960 -0.150 0.000 0.218 426 G C 1.781 176.149 174.900 -0.886 0.000 1.154 426 G CA 0.972 45.912 45.100 -0.266 0.000 0.767 426 G HN 0.548 nan 8.290 nan 0.000 0.552 427 C N 0.438 119.081 119.300 -1.094 0.000 2.429 427 C HA 0.024 4.395 4.460 -0.150 0.000 0.277 427 C C 2.525 177.264 174.990 -0.420 0.000 1.262 427 C CA 1.428 59.831 59.018 -1.025 0.000 1.733 427 C CB -0.853 26.613 27.740 -0.457 0.000 2.010 427 C HN 0.423 nan 8.230 nan 0.000 0.483 428 N N 0.251 118.807 118.700 -0.241 0.000 2.368 428 N HA 0.041 4.691 4.740 -0.150 0.000 0.178 428 N C 0.337 175.799 175.510 -0.079 0.000 1.076 428 N CA 0.072 53.060 53.050 -0.103 0.000 0.889 428 N CB -0.358 38.123 38.487 -0.010 0.000 1.040 428 N HN 0.803 nan 8.380 nan 0.000 0.463 429 Q N 0.416 120.150 119.800 -0.109 0.000 2.315 429 Q HA 0.027 4.277 4.340 -0.150 0.000 0.289 429 Q C 0.416 176.401 176.000 -0.025 0.000 1.044 429 Q CA 0.553 56.306 55.803 -0.083 0.000 0.920 429 Q CB 0.736 29.417 28.738 -0.096 0.000 1.214 429 Q HN -0.017 nan 8.270 nan 0.000 0.392 430 M N 1.038 120.652 119.600 0.024 0.000 2.279 430 M HA 0.120 4.511 4.480 -0.150 0.000 0.306 430 M C -0.031 176.330 176.300 0.102 0.000 0.965 430 M CA -0.192 55.148 55.300 0.066 0.000 1.038 430 M CB -0.348 32.308 32.600 0.093 0.000 1.636 430 M HN 0.959 nan 8.290 nan 0.000 0.574 431 C N 2.183 121.557 119.300 0.123 0.000 4.235 431 C HA -0.128 4.242 4.460 -0.150 0.000 0.301 431 C C 1.218 176.335 174.990 0.213 0.000 1.409 431 C CA -0.070 59.045 59.018 0.161 0.000 2.024 431 C CB -3.346 24.446 27.740 0.087 0.000 1.286 431 C HN 0.633 nan 8.230 nan 0.000 0.746 432 A N 0.540 123.542 122.820 0.304 0.000 2.440 432 A HA 0.563 4.793 4.320 -0.150 0.000 0.251 432 A C 1.516 179.312 177.584 0.354 0.000 1.089 432 A CA 1.294 53.513 52.037 0.303 0.000 0.779 432 A CB -0.039 19.192 19.000 0.384 0.000 1.022 432 A HN 2.451 nan 8.150 nan 0.000 0.492 433 G N 1.560 110.523 108.800 0.273 0.000 2.698 433 G HA2 -0.241 3.629 3.960 -0.150 0.000 0.346 433 G HA3 -0.241 3.629 3.960 -0.150 0.000 0.346 433 G C 0.692 175.688 174.900 0.159 0.000 1.287 433 G CA 2.760 48.026 45.100 0.277 0.000 0.990 433 G HN 2.706 nan 8.290 nan 0.000 0.545 434 Y N -4.222 116.019 120.300 -0.098 0.000 2.705 434 Y HA -0.113 4.347 4.550 -0.150 0.000 0.455 434 Y C 1.205 176.941 175.900 -0.274 0.000 1.514 434 Y CA 1.638 59.652 58.100 -0.143 0.000 1.929 434 Y CB -1.393 37.001 38.460 -0.110 0.000 1.038 434 Y HN 1.303 nan 8.280 nan 0.000 0.460 435 L N 0.443 121.048 121.223 -1.030 0.000 2.758 435 L HA 0.532 4.782 4.340 -0.150 0.000 0.234 435 L C -0.937 175.176 176.870 -1.263 0.000 1.049 435 L CA 0.939 54.910 54.840 -1.448 0.000 0.908 435 L CB 0.676 41.533 42.059 -2.003 0.000 1.362 435 L HN 0.205 nan 8.230 nan 0.000 0.499 436 F N 0.185 120.028 119.950 -0.179 0.000 3.164 436 F HA 0.578 5.015 4.527 -0.150 0.000 0.375 436 F C -0.385 175.392 175.800 -0.038 0.000 1.257 436 F CA -0.901 57.048 58.000 -0.085 0.000 1.171 436 F CB 0.263 39.234 39.000 -0.048 0.000 1.588 436 F HN -0.014 nan 8.300 nan 0.000 0.604 437 Q N 1.971 121.828 119.800 0.094 0.000 2.264 437 Q HA -0.095 4.155 4.340 -0.150 0.000 0.291 437 Q C -2.263 173.742 176.000 0.009 0.000 1.246 437 Q CA -0.015 55.797 55.803 0.014 0.000 0.633 437 Q CB -0.187 28.509 28.738 -0.071 0.000 0.962 437 Q HN 0.495 nan 8.270 nan 0.000 0.338 438 P HA -0.010 nan 4.420 nan 0.000 0.245 438 P C 0.284 177.555 177.300 -0.049 0.000 1.199 438 P CA 0.834 63.924 63.100 -0.016 0.000 0.807 438 P CB 0.252 31.954 31.700 0.004 0.000 1.002 439 D N -0.654 119.717 120.400 -0.047 0.000 2.395 439 D HA 0.040 4.590 4.640 -0.150 0.000 0.226 439 D C 0.232 176.487 176.300 -0.075 0.000 1.146 439 D CA -0.233 53.737 54.000 -0.049 0.000 0.830 439 D CB -0.383 40.403 40.800 -0.025 0.000 0.958 439 D HN 0.060 nan 8.370 nan 0.000 0.501 440 K N 0.350 120.665 120.400 -0.141 0.000 2.276 440 K HA 0.043 4.274 4.320 -0.150 0.000 0.259 440 K C 1.021 177.519 176.600 -0.169 0.000 1.001 440 K CA -0.122 56.042 56.287 -0.204 0.000 0.927 440 K CB 0.604 32.819 32.500 -0.475 0.000 0.969 440 K HN -0.004 nan 8.250 nan 0.000 0.490 441 Q N 0.294 120.055 119.800 -0.065 0.000 2.436 441 Q HA -0.095 4.156 4.340 -0.150 0.000 0.209 441 Q C 0.049 176.088 176.000 0.064 0.000 0.965 441 Q CA 1.178 56.992 55.803 0.018 0.000 0.910 441 Q CB -0.659 28.123 28.738 0.074 0.000 0.980 441 Q HN 0.570 nan 8.270 nan 0.000 0.491 442 Y N -2.058 118.254 120.300 0.021 0.000 2.602 442 Y HA 0.574 5.034 4.550 -0.150 0.000 0.330 442 Y C -0.382 175.531 175.900 0.021 0.000 1.114 442 Y CA -2.394 55.700 58.100 -0.011 0.000 1.182 442 Y CB 0.672 39.098 38.460 -0.057 0.000 1.305 442 Y HN -0.228 nan 8.280 nan 0.000 0.502 443 D N 1.512 122.039 120.400 0.211 0.000 2.368 443 D HA -0.003 4.547 4.640 -0.150 0.000 0.268 443 D C 1.127 177.596 176.300 0.283 0.000 1.298 443 D CA 0.208 54.334 54.000 0.210 0.000 0.938 443 D CB 1.028 42.016 40.800 0.313 0.000 1.101 443 D HN 0.677 nan 8.370 nan 0.000 0.509 444 V N 1.988 121.934 119.914 0.053 0.000 3.305 444 V HA -0.114 3.917 4.120 -0.150 0.000 0.269 444 V C 1.830 178.011 176.094 0.144 0.000 1.157 444 V CA 1.279 63.618 62.300 0.065 0.000 1.157 444 V CB -0.910 30.894 31.823 -0.031 0.000 0.772 444 V HN 0.520 nan 8.190 nan 0.000 0.498 445 S N -0.804 114.952 115.700 0.094 0.000 2.507 445 S HA -0.090 4.290 4.470 -0.150 0.000 0.235 445 S C 1.600 176.154 174.600 -0.077 0.000 0.988 445 S CA 0.960 59.145 58.200 -0.026 0.000 0.944 445 S CB -0.865 62.269 63.200 -0.111 0.000 0.762 445 S HN 0.676 nan 8.310 nan 0.000 0.526 446 Y N 1.576 121.957 120.300 0.135 0.000 2.519 446 Y HA 0.228 4.688 4.550 -0.150 0.000 0.287 446 Y C 0.294 176.359 175.900 0.274 0.000 1.128 446 Y CA -0.118 58.082 58.100 0.168 0.000 1.282 446 Y CB -0.053 38.450 38.460 0.072 0.000 1.027 446 Y HN 0.236 nan 8.280 nan 0.000 0.551 447 D N 0.067 120.729 120.400 0.435 0.000 2.416 447 D HA 0.030 4.580 4.640 -0.150 0.000 0.240 447 D C 0.841 177.274 176.300 0.221 0.000 1.250 447 D CA 0.317 54.571 54.000 0.422 0.000 0.967 447 D CB 0.997 42.108 40.800 0.517 0.000 1.059 447 D HN 0.149 nan 8.370 nan 0.000 0.512 448 T N 0.521 115.212 114.554 0.230 0.000 3.088 448 T HA 0.014 4.274 4.350 -0.150 0.000 0.259 448 T C 2.038 176.784 174.700 0.077 0.000 1.122 448 T CA 0.506 62.677 62.100 0.118 0.000 1.095 448 T CB 0.246 69.208 68.868 0.157 0.000 0.930 448 T HN 0.503 nan 8.240 nan 0.000 0.508 449 G N 1.354 110.270 108.800 0.192 0.000 2.475 449 G HA2 -0.249 3.621 3.960 -0.150 0.000 0.220 449 G HA3 -0.249 3.621 3.960 -0.150 0.000 0.220 449 G C 1.321 176.199 174.900 -0.036 0.000 1.125 449 G CA 0.811 46.080 45.100 0.281 0.000 0.755 449 G HN 0.382 nan 8.290 nan 0.000 0.565 450 D N 0.349 120.372 120.400 -0.627 0.000 2.347 450 D HA -0.019 4.532 4.640 -0.150 0.000 0.215 450 D C 2.448 178.628 176.300 -0.200 0.000 0.976 450 D CA 0.567 54.222 54.000 -0.576 0.000 0.884 450 D CB -0.044 40.175 40.800 -0.968 0.000 0.915 450 D HN 0.586 nan 8.370 nan 0.000 0.526 451 K N -0.632 119.702 120.400 -0.109 0.000 2.404 451 K HA 0.306 4.537 4.320 -0.150 0.000 0.194 451 K C 0.571 177.240 176.600 0.115 0.000 1.023 451 K CA -0.241 56.037 56.287 -0.016 0.000 1.094 451 K CB 0.720 33.206 32.500 -0.024 0.000 0.841 451 K HN -0.080 nan 8.250 nan 0.000 0.523 452 A N 1.342 124.256 122.820 0.156 0.000 2.264 452 A HA 0.359 4.590 4.320 -0.150 0.000 0.304 452 A C 0.673 178.408 177.584 0.252 0.000 1.100 452 A CA -0.712 51.513 52.037 0.314 0.000 0.839 452 A CB 0.548 19.720 19.000 0.287 0.000 1.121 452 A HN 0.259 nan 8.150 nan 0.000 0.496 453 I N -0.573 120.133 120.570 0.227 0.000 3.030 453 I HA 0.009 4.089 4.170 -0.150 0.000 0.270 453 I C 1.078 177.253 176.117 0.097 0.000 1.211 453 I CA 0.911 62.233 61.300 0.036 0.000 1.479 453 I CB -0.347 37.530 38.000 -0.205 0.000 1.105 453 I HN 0.686 nan 8.210 nan 0.000 0.447 454 Q N -0.908 118.995 119.800 0.171 0.000 2.382 454 Q HA 0.082 4.332 4.340 -0.150 0.000 0.229 454 Q C 0.814 176.954 176.000 0.233 0.000 1.006 454 Q CA 0.110 56.024 55.803 0.185 0.000 0.916 454 Q CB 1.794 30.656 28.738 0.206 0.000 1.235 454 Q HN 0.440 nan 8.270 nan 0.000 0.512 455 C N 0.795 120.243 119.300 0.246 0.000 4.828 455 C HA 0.362 4.732 4.460 -0.150 0.000 0.245 455 C C 1.113 176.382 174.990 0.465 0.000 1.813 455 C CA 0.539 59.759 59.018 0.337 0.000 1.498 455 C CB -0.556 27.351 27.740 0.278 0.000 1.809 455 C HN 0.954 nan 8.230 nan 0.000 0.642 456 G N 0.973 110.001 108.800 0.380 0.000 2.432 456 G HA2 0.441 4.312 3.960 -0.150 0.000 0.239 456 G HA3 0.441 4.312 3.960 -0.150 0.000 0.239 456 G C -0.460 174.507 174.900 0.112 0.000 1.291 456 G CA -0.010 45.210 45.100 0.200 0.000 0.863 456 G HN 0.877 nan 8.290 nan 0.000 0.560 457 R N 0.924 121.419 120.500 -0.009 0.000 2.533 457 R HA 0.274 4.524 4.340 -0.150 0.000 0.288 457 R C -0.842 175.461 176.300 0.005 0.000 1.039 457 R CA -0.865 55.270 56.100 0.059 0.000 0.909 457 R CB 1.129 31.501 30.300 0.120 0.000 1.195 457 R HN 0.778 nan 8.270 nan 0.000 0.438 458 H N 2.316 121.370 119.070 -0.027 0.000 2.815 458 H HA 0.131 4.597 4.556 -0.149 0.000 0.350 458 H C -0.459 174.819 175.328 -0.084 0.000 1.080 458 H CA 0.367 56.380 56.048 -0.059 0.000 1.433 458 H CB 0.949 30.692 29.762 -0.031 0.000 1.432 458 H HN 0.262 nan 8.280 nan 0.000 0.592 459 V N 6.099 125.597 119.914 -0.694 0.000 2.403 459 V HA -0.017 4.013 4.120 -0.150 0.000 0.265 459 V C 0.336 176.175 176.094 -0.424 0.000 1.034 459 V CA 0.327 62.284 62.300 -0.573 0.000 1.036 459 V CB 0.521 31.840 31.823 -0.840 0.000 1.032 459 V HN 0.869 nan 8.190 nan 0.000 0.478 460 D N 3.124 123.403 120.400 -0.201 0.000 2.379 460 D HA 0.074 4.625 4.640 -0.150 0.000 0.208 460 D C 1.600 177.774 176.300 -0.210 0.000 1.065 460 D CA 0.097 54.032 54.000 -0.109 0.000 0.848 460 D CB 0.778 41.558 40.800 -0.033 0.000 0.949 460 D HN 0.534 nan 8.370 nan 0.000 0.509 461 I N 0.127 120.532 120.570 -0.276 0.000 2.333 461 I HA -0.079 4.001 4.170 -0.150 0.000 0.246 461 I C 1.807 177.960 176.117 0.060 0.000 1.106 461 I CA 0.717 61.891 61.300 -0.210 0.000 1.411 461 I CB -0.202 37.700 38.000 -0.163 0.000 1.082 461 I HN -0.163 nan 8.210 nan 0.000 0.420 462 F N 2.540 122.438 119.950 -0.088 0.000 2.102 462 F HA -0.273 4.164 4.527 -0.150 0.000 0.298 462 F C 2.489 178.419 175.800 0.216 0.000 1.105 462 F CA 2.465 60.521 58.000 0.092 0.000 1.239 462 F CB -0.581 38.434 39.000 0.025 0.000 0.991 462 F HN 0.164 nan 8.300 nan 0.000 0.474 463 K N -0.797 119.676 120.400 0.121 0.000 2.103 463 K HA -0.260 3.970 4.320 -0.150 0.000 0.207 463 K C 2.142 178.827 176.600 0.142 0.000 1.048 463 K CA 1.926 58.260 56.287 0.079 0.000 0.930 463 K CB -1.297 31.278 32.500 0.125 0.000 0.716 463 K HN 0.348 nan 8.250 nan 0.000 0.444 464 F N 1.223 121.187 119.950 0.025 0.000 2.098 464 F HA -0.026 4.411 4.527 -0.149 0.000 0.294 464 F C 2.147 178.071 175.800 0.207 0.000 1.107 464 F CA 0.189 58.249 58.000 0.099 0.000 1.234 464 F CB -0.909 38.116 39.000 0.042 0.000 1.002 464 F HN 0.181 nan 8.300 nan 0.000 0.472 465 W N 0.820 122.025 121.300 -0.158 0.000 2.318 465 W HA -0.263 4.307 4.660 -0.150 0.000 0.313 465 W C 2.164 178.575 176.519 -0.179 0.000 1.221 465 W CA 2.277 59.484 57.345 -0.230 0.000 1.266 465 W CB -0.695 28.659 29.460 -0.177 0.000 1.150 465 W HN 0.132 nan 8.180 nan 0.000 0.496 466 L N 0.613 121.770 121.223 -0.111 0.000 2.046 466 L HA -0.208 4.042 4.340 -0.150 0.000 0.208 466 L C 2.495 179.229 176.870 -0.227 0.000 1.077 466 L CA 2.175 56.824 54.840 -0.318 0.000 0.747 466 L CB -0.842 40.940 42.059 -0.463 0.000 0.896 466 L HN 0.078 nan 8.230 nan 0.000 0.432 467 M N -2.650 116.912 119.600 -0.062 0.000 2.117 467 M HA -0.273 4.117 4.480 -0.150 0.000 0.262 467 M C 2.085 178.366 176.300 -0.031 0.000 1.065 467 M CA 1.707 57.005 55.300 -0.003 0.000 1.114 467 M CB -0.588 32.128 32.600 0.193 0.000 1.361 467 M HN 0.454 nan 8.290 nan 0.000 0.408 468 W N 1.715 122.952 121.300 -0.105 0.000 2.363 468 W HA -0.154 4.417 4.660 -0.149 0.000 0.296 468 W C 2.074 178.405 176.519 -0.314 0.000 1.212 468 W CA 1.350 58.642 57.345 -0.087 0.000 1.260 468 W CB -0.366 28.974 29.460 -0.199 0.000 1.131 468 W HN 0.094 nan 8.180 nan 0.000 0.530 469 K N 0.046 120.288 120.400 -0.264 0.000 2.057 469 K HA -0.098 4.132 4.320 -0.150 0.000 0.207 469 K C 2.089 178.557 176.600 -0.220 0.000 1.049 469 K CA 1.580 57.636 56.287 -0.384 0.000 0.931 469 K CB -1.063 31.009 32.500 -0.712 0.000 0.714 469 K HN 0.129 nan 8.250 nan 0.000 0.440 470 A N 1.300 123.997 122.820 -0.205 0.000 2.016 470 A HA -0.092 4.138 4.320 -0.150 0.000 0.217 470 A C 1.915 179.391 177.584 -0.180 0.000 1.162 470 A CA 1.275 53.212 52.037 -0.168 0.000 0.662 470 A CB -0.038 18.870 19.000 -0.154 0.000 0.812 470 A HN 0.234 nan 8.150 nan 0.000 0.450 471 K N -1.779 118.475 120.400 -0.244 0.000 2.287 471 K HA 0.360 4.590 4.320 -0.150 0.000 0.199 471 K C 0.897 177.380 176.600 -0.195 0.000 1.061 471 K CA 0.431 56.526 56.287 -0.321 0.000 0.976 471 K CB 0.140 32.216 32.500 -0.706 0.000 0.898 471 K HN 0.590 nan 8.250 nan 0.000 0.492 472 G N 0.885 109.647 108.800 -0.064 0.000 2.819 472 G HA2 -0.257 3.613 3.960 -0.150 0.000 0.682 472 G HA3 -0.257 3.613 3.960 -0.150 0.000 0.682 472 G C 0.542 175.534 174.900 0.153 0.000 1.481 472 G CA -0.148 45.019 45.100 0.112 0.000 0.904 472 G HN 0.089 nan 8.290 nan 0.000 0.563 473 T N 0.258 115.024 114.554 0.353 0.000 2.759 473 T HA -0.138 4.122 4.350 -0.150 0.000 0.269 473 T C 2.658 177.457 174.700 0.164 0.000 1.042 473 T CA 2.061 64.357 62.100 0.326 0.000 1.140 473 T CB -0.226 68.876 68.868 0.389 0.000 0.864 473 T HN 0.746 nan 8.240 nan 0.000 0.455 474 V N 1.389 121.362 119.914 0.099 0.000 2.407 474 V HA -0.114 3.916 4.120 -0.150 0.000 0.248 474 V C 2.838 178.933 176.094 0.001 0.000 1.055 474 V CA 1.873 64.201 62.300 0.046 0.000 1.049 474 V CB -1.385 30.454 31.823 0.027 0.000 0.662 474 V HN 0.600 nan 8.190 nan 0.000 0.455 475 G N -0.588 108.171 108.800 -0.069 0.000 2.459 475 G HA2 -0.258 3.613 3.960 -0.150 0.000 0.217 475 G HA3 -0.258 3.613 3.960 -0.150 0.000 0.217 475 G C 1.536 176.335 174.900 -0.169 0.000 1.183 475 G CA 0.956 45.953 45.100 -0.173 0.000 0.776 475 G HN 0.476 nan 8.290 nan 0.000 0.552 476 F N 0.856 120.753 119.950 -0.088 0.000 2.134 476 F HA -0.030 4.406 4.527 -0.151 0.000 0.299 476 F C 2.650 178.415 175.800 -0.060 0.000 1.097 476 F CA 1.489 59.429 58.000 -0.100 0.000 1.264 476 F CB -0.094 38.791 39.000 -0.192 0.000 1.001 476 F HN 0.229 nan 8.300 nan 0.000 0.479 477 E N 0.815 121.100 120.200 0.143 0.000 2.058 477 E HA -0.266 3.994 4.350 -0.150 0.000 0.194 477 E C 1.734 178.367 176.600 0.056 0.000 0.997 477 E CA 1.910 58.360 56.400 0.083 0.000 0.801 477 E CB -0.296 29.445 29.700 0.069 0.000 0.746 477 E HN 0.528 nan 8.360 nan 0.000 0.450 478 N N -0.108 118.612 118.700 0.034 0.000 2.188 478 N HA -0.202 4.448 4.740 -0.150 0.000 0.184 478 N C 2.050 177.573 175.510 0.022 0.000 1.018 478 N CA 1.020 54.082 53.050 0.020 0.000 0.858 478 N CB -0.096 38.390 38.487 -0.002 0.000 0.989 478 N HN 0.231 nan 8.380 nan 0.000 0.426 479 Q N 0.773 120.588 119.800 0.025 0.000 2.050 479 Q HA -0.137 4.113 4.340 -0.150 0.000 0.202 479 Q C 1.862 177.890 176.000 0.048 0.000 0.980 479 Q CA 1.178 57.004 55.803 0.038 0.000 0.840 479 Q CB 0.156 28.923 28.738 0.047 0.000 0.898 479 Q HN 0.287 nan 8.270 nan 0.000 0.424 480 I N 1.379 121.977 120.570 0.047 0.000 2.226 480 I HA -0.253 3.827 4.170 -0.150 0.000 0.245 480 I C 1.819 177.912 176.117 -0.041 0.000 1.100 480 I CA 1.475 62.771 61.300 -0.007 0.000 1.374 480 I CB -1.640 36.338 38.000 -0.037 0.000 1.057 480 I HN 0.357 nan 8.210 nan 0.000 0.413 481 N N 1.157 119.863 118.700 0.010 0.000 2.104 481 N HA -0.248 4.402 4.740 -0.150 0.000 0.190 481 N C 1.745 177.278 175.510 0.038 0.000 1.024 481 N CA 1.489 54.569 53.050 0.049 0.000 0.853 481 N CB -0.061 38.477 38.487 0.086 0.000 1.008 481 N HN 0.452 nan 8.380 nan 0.000 0.424 482 K N 0.725 121.144 120.400 0.031 0.000 2.103 482 K HA 0.050 4.281 4.320 -0.150 0.000 0.204 482 K C 1.838 178.461 176.600 0.039 0.000 1.052 482 K CA 1.109 57.416 56.287 0.032 0.000 0.945 482 K CB -0.680 31.835 32.500 0.025 0.000 0.722 482 K HN 0.105 nan 8.250 nan 0.000 0.443 483 C N 0.888 120.213 119.300 0.040 0.000 2.413 483 C HA 0.016 4.386 4.460 -0.150 0.000 0.276 483 C C 2.531 177.546 174.990 0.041 0.000 1.236 483 C CA 0.654 59.710 59.018 0.064 0.000 1.735 483 C CB -1.031 26.755 27.740 0.077 0.000 2.031 483 C HN 0.507 nan 8.230 nan 0.000 0.474 484 L N 0.257 121.457 121.223 -0.038 0.000 2.141 484 L HA -0.124 4.126 4.340 -0.150 0.000 0.209 484 L C 2.634 179.516 176.870 0.021 0.000 1.094 484 L CA 1.403 56.190 54.840 -0.088 0.000 0.763 484 L CB -0.632 41.191 42.059 -0.393 0.000 0.908 484 L HN 0.434 nan 8.230 nan 0.000 0.437 485 E N 0.696 120.928 120.200 0.054 0.000 2.051 485 E HA -0.239 4.021 4.350 -0.150 0.000 0.192 485 E C 2.104 178.766 176.600 0.104 0.000 0.991 485 E CA 1.515 57.966 56.400 0.086 0.000 0.799 485 E CB -0.029 29.711 29.700 0.067 0.000 0.748 485 E HN 0.529 nan 8.360 nan 0.000 0.449 486 L N -1.806 119.469 121.223 0.086 0.000 2.478 486 L HA 0.276 4.526 4.340 -0.150 0.000 0.223 486 L C 2.051 179.016 176.870 0.158 0.000 1.140 486 L CA 1.223 56.130 54.840 0.112 0.000 0.842 486 L CB -0.108 41.976 42.059 0.042 0.000 0.953 486 L HN -0.030 nan 8.230 nan 0.000 0.452 487 A N 0.434 123.327 122.820 0.122 0.000 1.929 487 A HA -0.095 4.135 4.320 -0.150 0.000 0.216 487 A C 2.214 179.874 177.584 0.125 0.000 1.176 487 A CA 1.361 53.466 52.037 0.113 0.000 0.628 487 A CB -0.446 18.618 19.000 0.106 0.000 0.816 487 A HN 0.556 nan 8.150 nan 0.000 0.444 488 E N -1.434 118.845 120.200 0.132 0.000 2.077 488 E HA -0.222 4.039 4.350 -0.150 0.000 0.193 488 E C 1.822 178.518 176.600 0.159 0.000 0.989 488 E CA 1.496 57.988 56.400 0.153 0.000 0.800 488 E CB -0.355 29.426 29.700 0.136 0.000 0.746 488 E HN 0.790 nan 8.360 nan 0.000 0.452 489 Y N 1.511 121.831 120.300 0.035 0.000 2.128 489 Y HA -0.260 4.199 4.550 -0.151 0.000 0.284 489 Y C 2.128 178.004 175.900 -0.040 0.000 1.154 489 Y CA 1.478 59.577 58.100 -0.001 0.000 1.149 489 Y CB -0.204 38.255 38.460 -0.003 0.000 0.976 489 Y HN 0.015 nan 8.280 nan 0.000 0.505 490 L N -0.687 120.548 121.223 0.020 0.000 1.989 490 L HA -0.286 3.964 4.340 -0.150 0.000 0.211 490 L C 2.448 179.184 176.870 -0.223 0.000 1.071 490 L CA 2.207 56.958 54.840 -0.148 0.000 0.749 490 L CB -0.782 41.239 42.059 -0.064 0.000 0.890 490 L HN 0.477 nan 8.230 nan 0.000 0.431 491 Y N 0.397 120.575 120.300 -0.204 0.000 2.114 491 Y HA -0.359 4.100 4.550 -0.151 0.000 0.282 491 Y C 2.439 178.202 175.900 -0.229 0.000 1.165 491 Y CA 2.059 60.034 58.100 -0.208 0.000 1.148 491 Y CB -0.278 38.107 38.460 -0.125 0.000 0.972 491 Y HN 0.293 nan 8.280 nan 0.000 0.504 492 A N 0.319 122.962 122.820 -0.294 0.000 1.972 492 A HA -0.168 4.062 4.320 -0.150 0.000 0.219 492 A C 2.177 179.522 177.584 -0.398 0.000 1.169 492 A CA 1.632 53.452 52.037 -0.361 0.000 0.635 492 A CB -0.489 18.392 19.000 -0.198 0.000 0.810 492 A HN 0.364 nan 8.150 nan 0.000 0.446 493 K N -0.081 120.042 120.400 -0.461 0.000 2.097 493 K HA -0.055 4.175 4.320 -0.150 0.000 0.205 493 K C 1.696 178.072 176.600 -0.373 0.000 1.050 493 K CA 1.682 57.700 56.287 -0.448 0.000 0.938 493 K CB -0.317 31.847 32.500 -0.560 0.000 0.718 493 K HN 0.826 nan 8.250 nan 0.000 0.442 494 I N -3.283 117.011 120.570 -0.460 0.000 4.070 494 I HA 0.116 4.196 4.170 -0.150 0.000 0.328 494 I C 1.961 177.895 176.117 -0.306 0.000 1.298 494 I CA -0.011 61.021 61.300 -0.448 0.000 1.173 494 I CB 0.124 37.574 38.000 -0.916 0.000 1.051 494 I HN -0.172 nan 8.210 nan 0.000 0.409 495 K N 2.351 122.495 120.400 -0.426 0.000 2.059 495 K HA -0.164 4.066 4.320 -0.150 0.000 0.212 495 K C 0.299 176.761 176.600 -0.229 0.000 1.050 495 K CA 2.346 58.361 56.287 -0.453 0.000 0.927 495 K CB -0.146 31.958 32.500 -0.660 0.000 0.714 495 K HN 0.521 nan 8.250 nan 0.000 0.447 496 N N 0.193 118.791 118.700 -0.171 0.000 2.598 496 N HA 0.133 4.784 4.740 -0.150 0.000 0.309 496 N C -1.298 174.185 175.510 -0.046 0.000 1.645 496 N CA -0.273 52.720 53.050 -0.095 0.000 0.936 496 N CB 1.033 39.461 38.487 -0.097 0.000 1.323 496 N HN -0.020 nan 8.380 nan 0.000 0.497 497 R N 0.126 120.627 120.500 0.001 0.000 2.589 497 R HA 0.353 4.603 4.340 -0.150 0.000 0.293 497 R C 1.082 177.398 176.300 0.027 0.000 0.963 497 R CA -0.272 55.857 56.100 0.047 0.000 0.905 497 R CB 1.009 31.413 30.300 0.173 0.000 1.144 497 R HN 0.318 nan 8.270 nan 0.000 0.459 498 E N 1.979 122.161 120.200 -0.029 0.000 2.204 498 E HA -0.179 4.081 4.350 -0.150 0.000 0.194 498 E C 1.295 177.797 176.600 -0.163 0.000 0.989 498 E CA 1.549 57.904 56.400 -0.074 0.000 0.824 498 E CB -0.325 29.329 29.700 -0.077 0.000 0.756 498 E HN 0.706 nan 8.360 nan 0.000 0.477 499 E N -1.274 118.769 120.200 -0.262 0.000 2.274 499 E HA 0.152 4.412 4.350 -0.150 0.000 0.194 499 E C -0.262 175.873 176.600 -0.774 0.000 0.996 499 E CA 0.429 56.460 56.400 -0.614 0.000 0.840 499 E CB -0.055 29.209 29.700 -0.728 0.000 0.772 499 E HN 0.639 nan 8.360 nan 0.000 0.491 500 F N -0.196 119.745 119.950 -0.015 0.000 2.546 500 F HA 0.431 4.867 4.527 -0.152 0.000 0.320 500 F C 0.036 175.898 175.800 0.103 0.000 1.076 500 F CA -1.106 56.947 58.000 0.089 0.000 0.928 500 F CB 1.837 40.852 39.000 0.025 0.000 1.189 500 F HN -0.309 nan 8.300 nan 0.000 0.465 501 E N 2.611 123.078 120.200 0.444 0.000 2.246 501 E HA 0.379 4.639 4.350 -0.150 0.000 0.266 501 E C -1.180 175.664 176.600 0.408 0.000 0.880 501 E CA -1.004 55.623 56.400 0.378 0.000 0.762 501 E CB 1.159 31.099 29.700 0.400 0.000 1.180 501 E HN 0.421 nan 8.360 nan 0.000 0.416 502 M N 3.643 123.368 119.600 0.209 0.000 2.228 502 M HA 0.063 4.453 4.480 -0.150 0.000 0.351 502 M C 1.036 177.321 176.300 -0.024 0.000 1.233 502 M CA 0.090 55.414 55.300 0.041 0.000 1.129 502 M CB 0.978 33.547 32.600 -0.051 0.000 1.604 502 M HN 0.484 nan 8.290 nan 0.000 0.457 503 V N 3.465 123.164 119.914 -0.358 0.000 2.427 503 V HA -0.114 3.916 4.120 -0.150 0.000 0.248 503 V C 0.436 176.474 176.094 -0.092 0.000 1.051 503 V CA 1.486 63.444 62.300 -0.570 0.000 1.048 503 V CB -0.635 30.455 31.823 -1.221 0.000 0.666 503 V HN 0.808 nan 8.190 nan 0.000 0.456 504 F N -1.616 118.169 119.950 -0.276 0.000 2.626 504 F HA 0.650 5.086 4.527 -0.151 0.000 0.311 504 F C -0.838 174.915 175.800 -0.079 0.000 1.088 504 F CA -1.997 55.905 58.000 -0.162 0.000 0.949 504 F CB 0.958 39.781 39.000 -0.295 0.000 1.322 504 F HN -0.226 nan 8.300 nan 0.000 0.461 505 N N 1.060 119.811 118.700 0.085 0.000 2.411 505 N HA 0.594 5.244 4.740 -0.150 0.000 0.259 505 N C -0.361 175.194 175.510 0.075 0.000 1.103 505 N CA 0.624 53.691 53.050 0.027 0.000 0.954 505 N CB 0.823 39.358 38.487 0.080 0.000 1.085 505 N HN 1.239 nan 8.380 nan 0.000 0.485 506 G N 0.593 109.359 108.800 -0.057 0.000 2.352 506 G HA2 0.003 3.873 3.960 -0.150 0.000 0.303 506 G HA3 0.003 3.873 3.960 -0.150 0.000 0.303 506 G C -1.577 173.198 174.900 -0.207 0.000 1.593 506 G CA -0.847 44.253 45.100 0.000 0.000 0.963 506 G HN 0.326 nan 8.290 nan 0.000 0.685 507 E N 0.932 121.035 120.200 -0.162 0.000 2.344 507 E HA 0.466 4.726 4.350 -0.150 0.000 0.270 507 E C -1.967 174.455 176.600 -0.297 0.000 1.021 507 E CA -0.856 55.297 56.400 -0.411 0.000 0.887 507 E CB 1.131 30.735 29.700 -0.160 0.000 0.997 507 E HN 0.552 nan 8.360 nan 0.000 0.429 508 P HA 0.035 nan 4.420 nan 0.000 0.264 508 P C 0.234 177.545 177.300 0.018 0.000 1.193 508 P CA 0.320 63.351 63.100 -0.115 0.000 0.763 508 P CB 0.460 32.063 31.700 -0.162 0.000 0.810 509 E N 0.454 120.749 120.200 0.159 0.000 2.318 509 E HA -0.066 4.194 4.350 -0.150 0.000 0.193 509 E C 0.817 177.538 176.600 0.202 0.000 0.998 509 E CA 0.568 57.078 56.400 0.183 0.000 0.859 509 E CB 0.114 30.020 29.700 0.344 0.000 0.812 509 E HN 0.571 nan 8.360 nan 0.000 0.492 510 H N -0.403 118.767 119.070 0.166 0.000 3.779 510 H HA 0.162 4.628 4.556 -0.149 0.000 0.320 510 H C 1.094 176.454 175.328 0.053 0.000 1.666 510 H CA 0.698 56.791 56.048 0.074 0.000 1.439 510 H CB 1.115 30.922 29.762 0.076 0.000 1.281 510 H HN -0.038 nan 8.280 nan 0.000 0.809 511 T N -1.550 113.318 114.554 0.522 0.000 3.107 511 T HA 0.087 4.348 4.350 -0.150 0.000 0.249 511 T C -0.068 174.824 174.700 0.320 0.000 1.096 511 T CA -0.419 61.888 62.100 0.345 0.000 1.012 511 T CB -0.531 68.553 68.868 0.360 0.000 0.977 511 T HN 0.254 nan 8.240 nan 0.000 0.527 512 N N 1.691 120.609 118.700 0.365 0.000 2.468 512 N HA 0.386 5.037 4.740 -0.150 0.000 0.265 512 N C -1.143 174.496 175.510 0.215 0.000 1.199 512 N CA -0.139 53.079 53.050 0.281 0.000 0.928 512 N CB 1.114 39.780 38.487 0.299 0.000 1.059 512 N HN 0.136 nan 8.380 nan 0.000 0.467 513 V N 2.491 122.529 119.914 0.206 0.000 2.409 513 V HA 0.274 4.304 4.120 -0.150 0.000 0.290 513 V C -0.532 175.748 176.094 0.310 0.000 1.017 513 V CA -0.805 61.619 62.300 0.208 0.000 0.841 513 V CB 1.054 32.990 31.823 0.188 0.000 1.003 513 V HN 0.742 nan 8.190 nan 0.000 0.426 514 C N 6.890 126.304 119.300 0.190 0.000 2.281 514 C HA 0.865 5.235 4.460 -0.150 0.000 0.325 514 C C -0.186 174.793 174.990 -0.018 0.000 1.282 514 C CA -0.816 58.255 59.018 0.088 0.000 1.640 514 C CB -0.869 26.872 27.740 0.002 0.000 2.288 514 C HN 0.837 nan 8.230 nan 0.000 0.507 515 F N 0.256 120.159 119.950 -0.078 0.000 2.654 515 F HA 0.728 5.164 4.527 -0.151 0.000 0.308 515 F C -1.252 174.620 175.800 0.121 0.000 1.108 515 F CA -1.506 56.464 58.000 -0.051 0.000 0.957 515 F CB 0.806 39.853 39.000 0.078 0.000 1.309 515 F HN 0.455 nan 8.300 nan 0.000 0.446 516 W N 2.007 123.585 121.300 0.465 0.000 2.449 516 W HA 0.354 4.923 4.660 -0.151 0.000 0.331 516 W C -1.040 175.878 176.519 0.665 0.000 1.119 516 W CA -1.070 56.538 57.345 0.438 0.000 1.240 516 W CB 1.547 31.158 29.460 0.252 0.000 1.251 516 W HN 0.710 nan 8.180 nan 0.000 0.576 517 Y N 3.870 124.633 120.300 0.771 0.000 2.327 517 Y HA 0.319 4.782 4.550 -0.145 0.000 0.336 517 Y C -0.082 175.965 175.900 0.246 0.000 1.035 517 Y CA -0.364 58.012 58.100 0.461 0.000 1.165 517 Y CB 0.494 39.197 38.460 0.405 0.000 1.181 517 Y HN 0.088 nan 8.280 nan 0.000 0.494 518 I N 9.427 129.631 120.570 -0.610 0.000 2.297 518 I HA 0.281 4.361 4.170 -0.150 0.000 0.291 518 I C -2.412 173.207 176.117 -0.829 0.000 1.033 518 I CA -2.777 58.224 61.300 -0.498 0.000 1.253 518 I CB 0.638 38.462 38.000 -0.292 0.000 1.396 518 I HN 0.521 nan 8.210 nan 0.000 0.476 519 P HA 0.114 nan 4.420 nan 0.000 0.272 519 P C 0.715 177.927 177.300 -0.147 0.000 1.223 519 P CA -0.231 62.780 63.100 -0.150 0.000 0.784 519 P CB 0.847 32.589 31.700 0.070 0.000 0.923 520 Q N 2.728 122.482 119.800 -0.076 0.000 2.156 520 Q HA -0.260 3.990 4.340 -0.150 0.000 0.211 520 Q C 1.745 177.711 176.000 -0.057 0.000 0.995 520 Q CA 2.841 58.604 55.803 -0.066 0.000 0.877 520 Q CB -1.107 27.617 28.738 -0.023 0.000 0.920 520 Q HN 0.535 nan 8.270 nan 0.000 0.416 521 S N -1.312 114.366 115.700 -0.036 0.000 2.474 521 S HA -0.060 4.320 4.470 -0.150 0.000 0.235 521 S C 1.615 176.187 174.600 -0.046 0.000 0.997 521 S CA 1.016 59.197 58.200 -0.032 0.000 0.949 521 S CB -0.156 63.035 63.200 -0.015 0.000 0.766 521 S HN 0.463 nan 8.310 nan 0.000 0.517 522 L N -0.187 120.995 121.223 -0.067 0.000 2.590 522 L HA 0.297 4.547 4.340 -0.150 0.000 0.227 522 L C 0.720 177.535 176.870 -0.093 0.000 1.099 522 L CA -0.259 54.533 54.840 -0.080 0.000 0.872 522 L CB 0.003 42.006 42.059 -0.092 0.000 1.088 522 L HN 0.064 nan 8.230 nan 0.000 0.479 523 R N 1.557 121.998 120.500 -0.100 0.000 2.399 523 R HA 0.256 4.506 4.340 -0.150 0.000 0.324 523 R C 0.605 176.862 176.300 -0.070 0.000 1.030 523 R CA 0.549 56.591 56.100 -0.097 0.000 0.984 523 R CB -0.160 30.075 30.300 -0.108 0.000 0.961 523 R HN 0.238 nan 8.270 nan 0.000 0.433 524 G N 1.968 110.729 108.800 -0.065 0.000 2.502 524 G HA2 -0.198 3.672 3.960 -0.150 0.000 0.273 524 G HA3 -0.198 3.672 3.960 -0.150 0.000 0.273 524 G C 0.290 175.162 174.900 -0.047 0.000 1.021 524 G CA -0.176 44.894 45.100 -0.050 0.000 1.333 524 G HN 0.482 nan 8.290 nan 0.000 0.508 525 V N 1.744 121.628 119.914 -0.050 0.000 2.690 525 V HA 0.187 4.217 4.120 -0.150 0.000 0.240 525 V C 0.844 176.916 176.094 -0.037 0.000 1.078 525 V CA 1.925 64.198 62.300 -0.045 0.000 1.102 525 V CB -0.606 31.185 31.823 -0.053 0.000 0.800 525 V HN 0.782 nan 8.190 nan 0.000 0.479 526 P HA 0.336 nan 4.420 nan 0.000 0.347 526 P C -1.083 176.186 177.300 -0.053 0.000 1.277 526 P CA -0.355 62.718 63.100 -0.044 0.000 0.796 526 P CB 0.095 31.775 31.700 -0.033 0.000 1.787 527 D N -0.214 120.153 120.400 -0.054 0.000 2.434 527 D HA 0.455 5.005 4.640 -0.150 0.000 0.252 527 D C -0.419 175.851 176.300 -0.049 0.000 1.185 527 D CA 0.848 54.809 54.000 -0.065 0.000 0.886 527 D CB -0.627 40.139 40.800 -0.058 0.000 1.148 527 D HN 0.634 nan 8.370 nan 0.000 0.483 528 S N 3.530 119.196 115.700 -0.056 0.000 2.579 528 S HA 0.539 4.919 4.470 -0.150 0.000 0.272 528 S C -2.065 172.508 174.600 -0.044 0.000 1.141 528 S CA -1.100 57.075 58.200 -0.041 0.000 0.843 528 S CB 1.624 64.802 63.200 -0.036 0.000 1.122 528 S HN 0.104 nan 8.310 nan 0.000 0.468 529 P HA -0.021 nan 4.420 nan 0.000 0.219 529 P C 1.879 179.158 177.300 -0.035 0.000 1.146 529 P CA 2.151 65.232 63.100 -0.031 0.000 0.808 529 P CB 0.173 31.860 31.700 -0.022 0.000 0.779 530 Q N 0.368 120.148 119.800 -0.032 0.000 2.123 530 Q HA -0.143 4.107 4.340 -0.150 0.000 0.199 530 Q C 2.199 178.177 176.000 -0.036 0.000 0.966 530 Q CA 1.833 57.618 55.803 -0.030 0.000 0.845 530 Q CB -1.396 27.327 28.738 -0.025 0.000 0.907 530 Q HN 0.270 nan 8.270 nan 0.000 0.439 531 R N -0.247 120.223 120.500 -0.050 0.000 2.092 531 R HA -0.027 4.223 4.340 -0.150 0.000 0.231 531 R C 2.385 178.634 176.300 -0.085 0.000 1.119 531 R CA 1.317 57.375 56.100 -0.069 0.000 0.970 531 R CB -0.172 30.077 30.300 -0.085 0.000 0.864 531 R HN 0.477 nan 8.270 nan 0.000 0.440 532 R N -0.073 120.377 120.500 -0.083 0.000 2.092 532 R HA -0.095 4.155 4.340 -0.150 0.000 0.231 532 R C 2.610 178.896 176.300 -0.023 0.000 1.119 532 R CA 1.645 57.696 56.100 -0.082 0.000 0.970 532 R CB -0.323 29.938 30.300 -0.065 0.000 0.864 532 R HN 0.542 nan 8.270 nan 0.000 0.440 533 E N 1.415 121.601 120.200 -0.023 0.000 2.150 533 E HA -0.176 4.084 4.350 -0.150 0.000 0.193 533 E C 2.064 178.688 176.600 0.040 0.000 0.985 533 E CA 1.740 58.139 56.400 -0.002 0.000 0.814 533 E CB -0.595 29.093 29.700 -0.020 0.000 0.752 533 E HN 0.562 nan 8.360 nan 0.000 0.466 534 K N 0.057 120.464 120.400 0.012 0.000 2.116 534 K HA 0.350 4.580 4.320 -0.150 0.000 0.203 534 K C 2.249 178.861 176.600 0.019 0.000 1.052 534 K CA 1.192 57.487 56.287 0.014 0.000 0.952 534 K CB -0.712 31.784 32.500 -0.007 0.000 0.729 534 K HN 0.355 nan 8.250 nan 0.000 0.446 535 L N 0.343 121.561 121.223 -0.007 0.000 2.093 535 L HA -0.009 4.242 4.340 -0.150 0.000 0.208 535 L C 2.423 179.324 176.870 0.052 0.000 1.085 535 L CA 2.247 57.070 54.840 -0.028 0.000 0.755 535 L CB -0.581 41.369 42.059 -0.182 0.000 0.904 535 L HN 0.644 nan 8.230 nan 0.000 0.435 536 H N -0.088 118.976 119.070 -0.010 0.000 2.426 536 H HA -0.184 4.283 4.556 -0.148 0.000 0.298 536 H C 1.940 177.256 175.328 -0.021 0.000 1.107 536 H CA 2.131 58.193 56.048 0.022 0.000 1.298 536 H CB 0.120 29.896 29.762 0.024 0.000 1.377 536 H HN 0.338 nan 8.280 nan 0.000 0.519 537 K N -0.835 119.570 120.400 0.009 0.000 2.418 537 K HA 0.027 4.257 4.320 -0.150 0.000 0.195 537 K C 1.965 178.503 176.600 -0.104 0.000 1.035 537 K CA 0.554 56.804 56.287 -0.060 0.000 1.003 537 K CB 0.591 33.098 32.500 0.010 0.000 0.793 537 K HN 0.100 nan 8.250 nan 0.000 0.494 538 V N 1.258 121.135 119.914 -0.063 0.000 2.270 538 V HA -0.250 3.780 4.120 -0.150 0.000 0.245 538 V C 2.321 178.356 176.094 -0.098 0.000 1.043 538 V CA 2.158 64.456 62.300 -0.004 0.000 1.014 538 V CB -0.597 31.299 31.823 0.121 0.000 0.645 538 V HN 0.343 nan 8.190 nan 0.000 0.447 539 A N 1.134 123.769 122.820 -0.308 0.000 1.858 539 A HA -0.109 4.121 4.320 -0.150 0.000 0.216 539 A C 0.740 177.816 177.584 -0.847 0.000 1.190 539 A CA 2.096 53.704 52.037 -0.716 0.000 0.617 539 A CB -1.996 16.336 19.000 -1.114 0.000 0.827 539 A HN 0.573 nan 8.150 nan 0.000 0.443 540 P HA -0.171 nan 4.420 nan 0.000 0.218 540 P C 1.264 178.361 177.300 -0.340 0.000 1.148 540 P CA 1.792 64.359 63.100 -0.890 0.000 0.822 540 P CB -0.040 31.329 31.700 -0.552 0.000 0.784 541 K N 0.484 120.750 120.400 -0.224 0.000 2.025 541 K HA -0.048 4.182 4.320 -0.150 0.000 0.207 541 K C 2.227 178.790 176.600 -0.061 0.000 1.049 541 K CA 1.103 57.331 56.287 -0.098 0.000 0.933 541 K CB -0.975 31.492 32.500 -0.055 0.000 0.714 541 K HN 0.009 nan 8.250 nan 0.000 0.438 542 I N 0.735 121.290 120.570 -0.025 0.000 2.226 542 I HA -0.249 3.832 4.170 -0.150 0.000 0.245 542 I C 2.243 178.387 176.117 0.044 0.000 1.100 542 I CA 1.152 62.477 61.300 0.041 0.000 1.374 542 I CB -0.282 37.834 38.000 0.193 0.000 1.057 542 I HN 0.178 nan 8.210 nan 0.000 0.413 543 K N 1.834 122.266 120.400 0.054 0.000 2.057 543 K HA -0.135 4.095 4.320 -0.150 0.000 0.207 543 K C 2.034 178.619 176.600 -0.026 0.000 1.049 543 K CA 1.834 58.163 56.287 0.070 0.000 0.931 543 K CB -0.481 32.101 32.500 0.135 0.000 0.714 543 K HN 0.270 nan 8.250 nan 0.000 0.440 544 A N 0.555 123.339 122.820 -0.061 0.000 1.908 544 A HA -0.101 4.129 4.320 -0.150 0.000 0.218 544 A C 2.223 179.761 177.584 -0.077 0.000 1.181 544 A CA 1.707 53.690 52.037 -0.091 0.000 0.627 544 A CB -0.653 18.319 19.000 -0.046 0.000 0.818 544 A HN 0.331 nan 8.150 nan 0.000 0.445 545 L N -1.518 119.677 121.223 -0.046 0.000 2.156 545 L HA -0.117 4.133 4.340 -0.150 0.000 0.208 545 L C 2.813 179.664 176.870 -0.032 0.000 1.095 545 L CA 1.027 55.845 54.840 -0.035 0.000 0.770 545 L CB -0.457 41.577 42.059 -0.041 0.000 0.914 545 L HN 0.391 nan 8.230 nan 0.000 0.439 546 M N -0.805 118.777 119.600 -0.031 0.000 2.065 546 M HA -0.265 4.125 4.480 -0.150 0.000 0.259 546 M C 2.405 178.687 176.300 -0.031 0.000 1.069 546 M CA 2.043 57.334 55.300 -0.015 0.000 1.110 546 M CB -0.264 32.339 32.600 0.005 0.000 1.328 546 M HN 0.240 nan 8.290 nan 0.000 0.405 547 M N -0.474 119.068 119.600 -0.097 0.000 2.229 547 M HA -0.159 4.231 4.480 -0.150 0.000 0.264 547 M C 2.489 178.739 176.300 -0.083 0.000 1.063 547 M CA 1.956 57.152 55.300 -0.174 0.000 1.114 547 M CB -0.741 31.571 32.600 -0.480 0.000 1.387 547 M HN 0.432 nan 8.290 nan 0.000 0.420 548 E N 0.656 120.829 120.200 -0.045 0.000 2.072 548 E HA -0.165 4.095 4.350 -0.150 0.000 0.191 548 E C 1.958 178.584 176.600 0.042 0.000 0.985 548 E CA 1.878 58.309 56.400 0.051 0.000 0.801 548 E CB -1.003 28.728 29.700 0.052 0.000 0.750 548 E HN 0.717 nan 8.360 nan 0.000 0.452 549 S N -1.585 114.129 115.700 0.024 0.000 2.436 549 S HA 0.313 4.693 4.470 -0.150 0.000 0.228 549 S C 2.220 176.840 174.600 0.034 0.000 1.014 549 S CA 1.154 59.374 58.200 0.033 0.000 0.950 549 S CB -0.057 63.165 63.200 0.037 0.000 0.784 549 S HN 1.746 nan 8.310 nan 0.000 0.504 550 G N 1.178 109.992 108.800 0.024 0.000 2.153 550 G HA2 -0.340 3.530 3.960 -0.150 0.000 0.252 550 G HA3 -0.340 3.530 3.960 -0.150 0.000 0.252 550 G C 0.833 175.724 174.900 -0.014 0.000 0.994 550 G CA 1.101 46.204 45.100 0.006 0.000 0.698 550 G HN 0.964 nan 8.290 nan 0.000 0.521 551 T N -3.946 110.638 114.554 0.050 0.000 2.896 551 T HA 0.373 4.634 4.350 -0.150 0.000 0.263 551 T C 1.063 175.840 174.700 0.128 0.000 1.050 551 T CA 1.983 64.157 62.100 0.124 0.000 1.140 551 T CB 0.533 69.601 68.868 0.334 0.000 0.877 551 T HN 1.272 nan 8.240 nan 0.000 0.457 552 T N -0.317 114.310 114.554 0.122 0.000 2.749 552 T HA 0.608 4.868 4.350 -0.150 0.000 0.310 552 T C -2.205 172.546 174.700 0.085 0.000 1.496 552 T CA -0.906 61.276 62.100 0.137 0.000 1.006 552 T CB 1.655 70.716 68.868 0.321 0.000 1.457 552 T HN 0.258 nan 8.240 nan 0.000 0.497 553 M N 2.648 122.293 119.600 0.076 0.000 2.324 553 M HA 0.672 5.062 4.480 -0.150 0.000 0.288 553 M C -1.549 174.759 176.300 0.013 0.000 1.097 553 M CA -0.846 54.467 55.300 0.022 0.000 0.928 553 M CB 2.280 34.877 32.600 -0.004 0.000 1.648 553 M HN 0.445 nan 8.290 nan 0.000 0.460 554 V N 2.212 122.164 119.914 0.063 0.000 2.888 554 V HA 0.894 4.924 4.120 -0.150 0.000 0.309 554 V C -0.356 175.815 176.094 0.129 0.000 1.114 554 V CA -0.260 62.096 62.300 0.094 0.000 0.940 554 V CB 2.325 34.224 31.823 0.126 0.000 1.021 554 V HN 0.918 nan 8.190 nan 0.000 0.426 555 G N 4.430 113.258 108.800 0.047 0.000 2.503 555 G HA2 0.519 4.389 3.960 -0.150 0.000 0.257 555 G HA3 0.519 4.389 3.960 -0.150 0.000 0.257 555 G C -1.102 173.824 174.900 0.043 0.000 1.214 555 G CA 0.075 45.162 45.100 -0.021 0.000 0.839 555 G HN 1.354 nan 8.290 nan 0.000 0.559 556 Y N 0.078 120.274 120.300 -0.173 0.000 2.545 556 Y HA 0.789 5.247 4.550 -0.154 0.000 0.348 556 Y C -0.414 175.250 175.900 -0.393 0.000 1.002 556 Y CA -1.365 56.514 58.100 -0.368 0.000 1.039 556 Y CB 2.074 40.216 38.460 -0.530 0.000 1.271 556 Y HN 0.658 nan 8.280 nan 0.000 0.467 557 Q N 1.833 121.339 119.800 -0.490 0.000 2.527 557 Q HA 0.506 4.756 4.340 -0.150 0.000 0.280 557 Q C -3.582 172.039 176.000 -0.632 0.000 0.977 557 Q CA -1.832 53.665 55.803 -0.509 0.000 0.837 557 Q CB 2.521 30.985 28.738 -0.457 0.000 1.454 557 Q HN 0.524 nan 8.270 nan 0.000 0.387 558 P HA 0.406 nan 4.420 nan 0.000 0.281 558 P C -1.155 176.113 177.300 -0.054 0.000 1.281 558 P CA -0.358 62.687 63.100 -0.091 0.000 0.811 558 P CB 1.281 33.066 31.700 0.141 0.000 1.154 559 Q N -0.740 119.168 119.800 0.181 0.000 2.364 559 Q HA 0.443 4.693 4.340 -0.150 0.000 0.251 559 Q C 0.237 176.342 176.000 0.174 0.000 0.927 559 Q CA -0.051 55.852 55.803 0.166 0.000 0.924 559 Q CB 1.161 30.057 28.738 0.264 0.000 1.419 559 Q HN 0.829 nan 8.270 nan 0.000 0.427 560 G N 3.973 112.825 108.800 0.087 0.000 2.634 560 G HA2 -0.398 3.472 3.960 -0.150 0.000 0.318 560 G HA3 -0.398 3.472 3.960 -0.150 0.000 0.318 560 G C 0.259 175.219 174.900 0.100 0.000 1.207 560 G CA 0.866 46.013 45.100 0.078 0.000 0.987 560 G HN 0.879 nan 8.290 nan 0.000 0.547 561 D N 1.353 121.826 120.400 0.122 0.000 2.349 561 D HA 0.144 4.694 4.640 -0.150 0.000 0.214 561 D C 0.638 177.050 176.300 0.186 0.000 1.063 561 D CA 0.342 54.413 54.000 0.117 0.000 0.847 561 D CB 0.014 40.866 40.800 0.086 0.000 0.933 561 D HN 0.507 nan 8.370 nan 0.000 0.513 562 K N 1.030 121.607 120.400 0.294 0.000 2.298 562 K HA 0.485 4.715 4.320 -0.150 0.000 0.280 562 K C 0.347 177.256 176.600 0.516 0.000 1.032 562 K CA -0.393 56.191 56.287 0.495 0.000 0.958 562 K CB 1.435 34.337 32.500 0.670 0.000 0.978 562 K HN 0.126 nan 8.250 nan 0.000 0.472 563 A N 3.389 126.558 122.820 0.581 0.000 2.346 563 A HA 0.088 4.318 4.320 -0.150 0.000 0.252 563 A C -0.001 178.027 177.584 0.740 0.000 1.089 563 A CA -0.452 51.968 52.037 0.638 0.000 0.797 563 A CB -0.198 19.059 19.000 0.428 0.000 1.047 563 A HN 0.826 nan 8.150 nan 0.000 0.494 564 N N -0.018 118.923 118.700 0.402 0.000 2.217 564 N HA 0.245 4.895 4.740 -0.150 0.000 0.268 564 N C -0.625 174.981 175.510 0.160 0.000 1.290 564 N CA 1.252 54.319 53.050 0.028 0.000 0.831 564 N CB -0.253 38.062 38.487 -0.288 0.000 1.057 564 N HN 0.548 nan 8.380 nan 0.000 0.481 565 F N 0.270 120.145 119.950 -0.125 0.000 2.603 565 F HA 0.628 5.066 4.527 -0.149 0.000 0.317 565 F C -0.869 174.648 175.800 -0.473 0.000 1.066 565 F CA -1.575 56.146 58.000 -0.464 0.000 0.941 565 F CB 0.679 39.098 39.000 -0.967 0.000 1.291 565 F HN 0.083 nan 8.300 nan 0.000 0.472 566 F N 1.907 121.721 119.950 -0.226 0.000 2.495 566 F HA 0.360 4.795 4.527 -0.154 0.000 0.365 566 F C 0.814 176.432 175.800 -0.303 0.000 1.090 566 F CA -0.236 57.526 58.000 -0.398 0.000 1.235 566 F CB 0.719 39.224 39.000 -0.825 0.000 1.119 566 F HN 0.509 nan 8.300 nan 0.000 0.562 567 R N 5.216 125.735 120.500 0.032 0.000 2.287 567 R HA 0.358 4.609 4.340 -0.150 0.000 0.316 567 R C -0.740 175.610 176.300 0.083 0.000 1.050 567 R CA -0.883 55.271 56.100 0.091 0.000 0.983 567 R CB 0.580 30.925 30.300 0.075 0.000 1.140 567 R HN 0.703 nan 8.270 nan 0.000 0.528 568 M N 4.651 124.337 119.600 0.143 0.000 2.242 568 M HA 0.204 4.594 4.480 -0.150 0.000 0.344 568 M C -1.045 175.328 176.300 0.122 0.000 1.140 568 M CA -0.094 55.286 55.300 0.134 0.000 1.160 568 M CB 1.196 33.927 32.600 0.217 0.000 1.491 568 M HN 0.337 nan 8.290 nan 0.000 0.459 569 V N 2.973 122.953 119.914 0.110 0.000 3.012 569 V HA 0.711 4.741 4.120 -0.150 0.000 0.307 569 V C -1.075 175.177 176.094 0.263 0.000 1.166 569 V CA -0.969 61.442 62.300 0.186 0.000 0.974 569 V CB 1.876 33.750 31.823 0.085 0.000 1.040 569 V HN 0.815 nan 8.190 nan 0.000 0.428 570 I N 2.758 123.529 120.570 0.335 0.000 2.478 570 I HA 0.651 4.731 4.170 -0.150 0.000 0.287 570 I C 0.509 176.848 176.117 0.371 0.000 1.042 570 I CA 0.034 61.543 61.300 0.348 0.000 1.067 570 I CB 2.390 40.542 38.000 0.253 0.000 1.233 570 I HN 0.919 nan 8.210 nan 0.000 0.431 571 S N 2.368 118.278 115.700 0.350 0.000 2.820 571 S HA 0.159 4.539 4.470 -0.150 0.000 0.265 571 S C 0.163 174.907 174.600 0.239 0.000 1.043 571 S CA -0.446 57.943 58.200 0.315 0.000 1.245 571 S CB -0.203 63.245 63.200 0.414 0.000 1.187 571 S HN 0.649 nan 8.310 nan 0.000 0.673 572 N N 3.155 121.994 118.700 0.231 0.000 2.414 572 N HA 0.301 4.951 4.740 -0.150 0.000 0.256 572 N C -1.823 173.783 175.510 0.160 0.000 1.029 572 N CA -2.037 51.122 53.050 0.181 0.000 0.948 572 N CB 1.545 40.123 38.487 0.150 0.000 1.102 572 N HN 0.038 nan 8.380 nan 0.000 0.496 573 P HA -0.100 nan 4.420 nan 0.000 0.225 573 P C 0.664 178.027 177.300 0.106 0.000 1.148 573 P CA 0.688 63.852 63.100 0.106 0.000 0.779 573 P CB 0.199 31.949 31.700 0.082 0.000 0.780 574 A N 0.107 123.009 122.820 0.137 0.000 2.067 574 A HA 0.261 4.491 4.320 -0.150 0.000 0.217 574 A C 1.486 179.130 177.584 0.099 0.000 1.156 574 A CA 0.549 52.672 52.037 0.142 0.000 0.683 574 A CB -0.964 18.151 19.000 0.192 0.000 0.808 574 A HN 0.280 nan 8.150 nan 0.000 0.455 575 A N 0.737 123.632 122.820 0.124 0.000 2.450 575 A HA 0.507 4.737 4.320 -0.150 0.000 0.255 575 A C 0.732 178.398 177.584 0.137 0.000 1.096 575 A CA 0.516 52.658 52.037 0.176 0.000 0.778 575 A CB -0.278 18.918 19.000 0.327 0.000 1.031 575 A HN 0.706 nan 8.150 nan 0.000 0.494 576 T N -0.521 114.105 114.554 0.120 0.000 2.905 576 T HA 0.378 4.638 4.350 -0.150 0.000 0.283 576 T C 0.995 175.713 174.700 0.030 0.000 1.031 576 T CA -0.056 62.074 62.100 0.051 0.000 1.002 576 T CB 1.124 70.006 68.868 0.023 0.000 1.200 576 T HN 0.652 nan 8.240 nan 0.000 0.560 577 Q N 0.462 120.217 119.800 -0.076 0.000 2.077 577 Q HA -0.185 4.065 4.340 -0.150 0.000 0.206 577 Q C 2.198 178.175 176.000 -0.037 0.000 0.989 577 Q CA 2.533 58.214 55.803 -0.204 0.000 0.853 577 Q CB -0.527 27.985 28.738 -0.377 0.000 0.907 577 Q HN 0.871 nan 8.270 nan 0.000 0.418 578 S N 0.048 115.757 115.700 0.015 0.000 2.423 578 S HA -0.153 4.228 4.470 -0.150 0.000 0.231 578 S C 1.371 176.072 174.600 0.169 0.000 1.014 578 S CA 1.251 59.503 58.200 0.086 0.000 0.965 578 S CB -0.230 63.006 63.200 0.060 0.000 0.785 578 S HN 0.396 nan 8.310 nan 0.000 0.495 579 D N 1.619 122.123 120.400 0.174 0.000 2.144 579 D HA -0.008 4.542 4.640 -0.150 0.000 0.200 579 D C 1.908 178.423 176.300 0.357 0.000 0.978 579 D CA 0.870 55.046 54.000 0.293 0.000 0.833 579 D CB -0.146 40.843 40.800 0.314 0.000 0.961 579 D HN 0.364 nan 8.370 nan 0.000 0.470 580 I N 1.642 122.345 120.570 0.221 0.000 2.286 580 I HA -0.166 3.915 4.170 -0.150 0.000 0.245 580 I C 1.863 178.058 176.117 0.130 0.000 1.104 580 I CA 1.027 62.396 61.300 0.115 0.000 1.397 580 I CB -0.977 37.103 38.000 0.133 0.000 1.072 580 I HN -0.097 nan 8.210 nan 0.000 0.417 581 D N 0.560 121.075 120.400 0.192 0.000 2.123 581 D HA -0.238 4.312 4.640 -0.150 0.000 0.196 581 D C 2.096 178.482 176.300 0.144 0.000 0.992 581 D CA 1.131 55.228 54.000 0.161 0.000 0.833 581 D CB -0.465 40.440 40.800 0.175 0.000 0.954 581 D HN 0.268 nan 8.370 nan 0.000 0.455 582 F N 1.327 121.323 119.950 0.078 0.000 2.095 582 F HA -0.200 4.232 4.527 -0.158 0.000 0.298 582 F C 2.243 178.082 175.800 0.066 0.000 1.104 582 F CA 1.073 59.120 58.000 0.078 0.000 1.232 582 F CB -0.465 38.598 39.000 0.105 0.000 0.987 582 F HN -0.080 nan 8.300 nan 0.000 0.475 583 L N 0.164 121.457 121.223 0.116 0.000 2.012 583 L HA -0.233 4.017 4.340 -0.150 0.000 0.210 583 L C 2.263 179.043 176.870 -0.151 0.000 1.073 583 L CA 1.540 56.368 54.840 -0.020 0.000 0.748 583 L CB -0.760 41.320 42.059 0.034 0.000 0.891 583 L HN 0.146 nan 8.230 nan 0.000 0.431 584 I N -0.083 120.409 120.570 -0.130 0.000 2.151 584 I HA -0.305 3.776 4.170 -0.150 0.000 0.243 584 I C 2.699 178.793 176.117 -0.038 0.000 1.080 584 I CA 1.527 62.754 61.300 -0.122 0.000 1.339 584 I CB -1.666 36.234 38.000 -0.167 0.000 1.039 584 I HN 0.297 nan 8.210 nan 0.000 0.409 585 E N -0.090 120.048 120.200 -0.103 0.000 2.150 585 E HA -0.235 4.025 4.350 -0.150 0.000 0.193 585 E C 1.959 178.422 176.600 -0.228 0.000 0.985 585 E CA 1.133 57.459 56.400 -0.123 0.000 0.814 585 E CB -0.345 29.284 29.700 -0.119 0.000 0.752 585 E HN 0.600 nan 8.360 nan 0.000 0.466 586 E N 0.470 120.429 120.200 -0.400 0.000 2.072 586 E HA -0.070 4.190 4.350 -0.150 0.000 0.191 586 E C 1.944 178.387 176.600 -0.262 0.000 0.985 586 E CA 1.148 57.296 56.400 -0.420 0.000 0.801 586 E CB -0.311 29.016 29.700 -0.621 0.000 0.750 586 E HN 0.432 nan 8.360 nan 0.000 0.452 587 I N 0.471 120.906 120.570 -0.224 0.000 2.226 587 I HA -0.241 3.840 4.170 -0.150 0.000 0.245 587 I C 2.512 178.401 176.117 -0.380 0.000 1.100 587 I CA 1.461 62.612 61.300 -0.249 0.000 1.374 587 I CB -0.311 37.598 38.000 -0.153 0.000 1.057 587 I HN 0.257 nan 8.210 nan 0.000 0.413 588 E N 1.011 121.068 120.200 -0.237 0.000 2.051 588 E HA -0.269 3.991 4.350 -0.150 0.000 0.192 588 E C 2.390 178.849 176.600 -0.236 0.000 0.991 588 E CA 1.106 57.350 56.400 -0.260 0.000 0.799 588 E CB -0.006 29.688 29.700 -0.011 0.000 0.748 588 E HN 0.249 nan 8.360 nan 0.000 0.449 589 R N -0.017 120.383 120.500 -0.167 0.000 2.091 589 R HA -0.163 4.087 4.340 -0.150 0.000 0.238 589 R C 2.055 178.277 176.300 -0.131 0.000 1.136 589 R CA 1.149 57.177 56.100 -0.120 0.000 0.959 589 R CB -0.094 30.140 30.300 -0.110 0.000 0.856 589 R HN 0.170 nan 8.270 nan 0.000 0.437 590 L N -0.075 121.040 121.223 -0.178 0.000 2.291 590 L HA 0.064 4.314 4.340 -0.150 0.000 0.214 590 L C 2.236 179.000 176.870 -0.176 0.000 1.120 590 L CA 1.715 56.464 54.840 -0.152 0.000 0.799 590 L CB -0.906 41.070 42.059 -0.139 0.000 0.925 590 L HN 0.349 nan 8.230 nan 0.000 0.446 591 G N -1.514 107.079 108.800 -0.343 0.000 2.598 591 G HA2 -0.167 3.703 3.960 -0.150 0.000 0.215 591 G HA3 -0.167 3.703 3.960 -0.150 0.000 0.215 591 G C 1.188 176.074 174.900 -0.024 0.000 1.131 591 G CA 0.028 44.913 45.100 -0.358 0.000 0.785 591 G HN 0.458 nan 8.290 nan 0.000 0.539 592 Q N -0.163 119.619 119.800 -0.030 0.000 2.201 592 Q HA 0.319 4.569 4.340 -0.150 0.000 0.217 592 Q C 0.676 176.724 176.000 0.081 0.000 0.860 592 Q CA 0.525 56.363 55.803 0.058 0.000 0.984 592 Q CB 0.605 29.369 28.738 0.043 0.000 1.095 592 Q HN 0.497 nan 8.270 nan 0.000 0.477 593 D N 0.384 120.801 120.400 0.028 0.000 2.712 593 D HA 0.215 4.766 4.640 -0.150 0.000 0.300 593 D C 1.060 177.281 176.300 -0.131 0.000 1.521 593 D CA -0.245 53.709 54.000 -0.076 0.000 0.790 593 D CB -0.301 40.430 40.800 -0.115 0.000 1.155 593 D HN 0.112 nan 8.370 nan 0.000 0.456 594 L N -0.068 121.170 121.223 0.024 0.000 2.353 594 L HA 0.012 4.263 4.340 -0.150 0.000 0.220 594 L C 2.216 179.110 176.870 0.040 0.000 1.133 594 L CA 1.305 56.164 54.840 0.032 0.000 0.798 594 L CB -0.537 41.572 42.059 0.085 0.000 0.922 594 L HN 0.686 nan 8.230 nan 0.000 0.445 595 H N -2.311 116.769 119.070 0.017 0.000 2.607 595 H HA 0.358 4.828 4.556 -0.144 0.000 0.288 595 H C 0.741 176.080 175.328 0.017 0.000 1.058 595 H CA 0.402 56.460 56.048 0.016 0.000 1.178 595 H CB -1.118 28.653 29.762 0.015 0.000 1.340 595 H HN 0.387 nan 8.280 nan 0.000 0.591 596 H N 0.000 118.936 119.070 -0.223 0.000 2.539 596 H HA 0.000 4.466 4.556 -0.150 0.000 0.296 596 H CA 0.000 55.944 56.048 -0.173 0.000 1.023 596 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 596 H HN 0.000 nan 8.280 nan 0.000 0.496