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 1xx4_1_A DATA FIRST_RESID 29 DATA SEQUENCE FSNKRVLVEK XXXAGIAVMK FKNPPVNSLS LEFLTEFVIS LEKLENDKSI DATA SEQUENCE RGVILTSERP GIFSAGLDLM EMYGRNPAHY AEYWKAVQEL WLRLYLSNLT DATA SEQUENCE LISAINGASP AGGCLMALTC DYRIMADNSK YTIGLNESLL GIVAPFWLKD DATA SEQUENCE NYVNTIGHRA AERALQLGTL FPPAEALKVG LVDEVVPEDQ VHSKARSVMA DATA SEQUENCE KWFTIPDHSR QLTKSMMRKA TADNLIKQRE ADIQNFTSFI SRDSIQKSLH DATA SEQUENCE VYLEKLK 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 29 F HA 0.000 nan 4.527 nan 0.000 0.279 29 F C 0.000 175.791 175.800 -0.016 0.000 0.967 29 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 29 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 30 S N 0.965 116.771 115.700 0.176 0.000 2.383 30 S HA -0.194 4.276 4.470 0.000 0.000 0.229 30 S C 0.963 175.617 174.600 0.090 0.000 1.030 30 S CA 1.514 59.776 58.200 0.103 0.000 1.002 30 S CB -0.354 62.900 63.200 0.090 0.000 0.829 30 S HN 0.765 nan 8.310 nan 0.000 0.467 31 N N 0.285 119.043 118.700 0.096 0.000 2.721 31 N HA -0.186 4.554 4.740 0.000 0.000 0.249 31 N C 0.554 176.074 175.510 0.017 0.000 1.072 31 N CA 1.035 54.109 53.050 0.039 0.000 0.710 31 N CB -0.621 37.890 38.487 0.040 0.000 0.993 31 N HN 0.589 nan 8.380 nan 0.000 0.547 32 K N 0.149 120.562 120.400 0.021 0.000 2.159 32 K HA 0.165 4.485 4.320 0.000 0.000 0.210 32 K C 1.502 178.075 176.600 -0.045 0.000 1.026 32 K CA 0.101 56.387 56.287 -0.002 0.000 0.959 32 K CB 0.267 32.776 32.500 0.015 0.000 0.890 32 K HN -0.072 nan 8.250 nan 0.000 0.459 33 R N 0.288 120.752 120.500 -0.060 0.000 2.254 33 R HA 0.191 4.531 4.340 0.000 0.000 0.195 33 R C -0.206 175.967 176.300 -0.211 0.000 0.957 33 R CA 0.282 56.243 56.100 -0.231 0.000 1.024 33 R CB 0.644 30.746 30.300 -0.330 0.000 0.952 33 R HN 0.096 nan 8.270 nan 0.000 0.484 34 V N 2.010 121.924 119.914 0.000 0.000 2.612 34 V HA 0.364 4.484 4.120 0.000 0.000 0.301 34 V C -0.230 175.842 176.094 -0.036 0.000 1.059 34 V CA -0.902 61.438 62.300 0.068 0.000 0.886 34 V CB 2.487 34.462 31.823 0.254 0.000 1.007 34 V HN -0.067 nan 8.190 nan 0.000 0.426 35 L N 4.390 125.560 121.223 -0.088 0.000 2.292 35 L HA 0.636 4.976 4.340 0.000 0.000 0.284 35 L C -0.429 176.308 176.870 -0.221 0.000 1.065 35 L CA -0.713 54.054 54.840 -0.123 0.000 0.806 35 L CB 1.604 43.606 42.059 -0.094 0.000 1.175 35 L HN 0.400 nan 8.230 nan 0.000 0.431 36 V N 3.043 122.768 119.914 -0.315 0.000 2.357 36 V HA 0.345 4.465 4.120 0.000 0.000 0.284 36 V C -0.106 175.785 176.094 -0.338 0.000 1.018 36 V CA -0.625 61.375 62.300 -0.500 0.000 0.841 36 V CB 1.459 32.592 31.823 -1.149 0.000 0.991 36 V HN 0.753 nan 8.190 nan 0.000 0.437 37 E N 4.107 124.163 120.200 -0.241 0.000 2.256 37 E HA 0.697 5.047 4.350 0.000 0.000 0.267 37 E C -0.896 175.642 176.600 -0.103 0.000 0.892 37 E CA -0.900 55.417 56.400 -0.137 0.000 0.775 37 E CB 2.517 32.160 29.700 -0.095 0.000 1.207 37 E HN 0.595 nan 8.360 nan 0.000 0.420 43 G N 0.755 109.636 108.800 0.134 0.000 2.179 43 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 43 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 43 G C -0.023 175.050 174.900 0.288 0.000 0.990 43 G CA 0.177 45.350 45.100 0.121 0.000 0.646 43 G HN 1.190 nan 8.290 nan 0.000 0.517 44 I N 1.309 122.025 120.570 0.244 0.000 2.378 44 I HA 0.686 4.856 4.170 0.000 0.000 0.291 44 I C 0.403 176.547 176.117 0.044 0.000 0.992 44 I CA -0.588 60.806 61.300 0.158 0.000 1.154 44 I CB 1.894 39.926 38.000 0.053 0.000 1.315 44 I HN 0.276 nan 8.210 nan 0.000 0.448 45 A N 6.071 128.891 122.820 -0.000 0.000 2.380 45 A HA 0.881 5.201 4.320 0.000 0.000 0.315 45 A C -0.974 176.543 177.584 -0.112 0.000 1.101 45 A CA -0.549 51.447 52.037 -0.070 0.000 0.771 45 A CB 1.776 20.718 19.000 -0.097 0.000 1.287 45 A HN 0.417 nan 8.150 nan 0.000 0.436 46 V N 2.103 121.925 119.914 -0.153 0.000 2.540 46 V HA 0.481 4.601 4.120 0.000 0.000 0.302 46 V C -0.274 175.680 176.094 -0.234 0.000 1.035 46 V CA -0.186 62.007 62.300 -0.178 0.000 0.873 46 V CB 1.546 33.272 31.823 -0.162 0.000 0.992 46 V HN 0.911 nan 8.190 nan 0.000 0.428 47 M N 4.921 124.366 119.600 -0.259 0.000 2.114 47 M HA 0.507 4.987 4.480 0.000 0.000 0.332 47 M C -0.742 175.319 176.300 -0.399 0.000 1.014 47 M CA -0.437 54.678 55.300 -0.307 0.000 0.956 47 M CB 1.531 33.953 32.600 -0.296 0.000 1.551 47 M HN 0.503 nan 8.290 nan 0.000 0.427 48 K N 3.399 123.599 120.400 -0.333 0.000 2.339 48 K HA 0.487 4.807 4.320 0.000 0.000 0.264 48 K C -1.196 175.252 176.600 -0.254 0.000 0.986 48 K CA -0.540 55.536 56.287 -0.351 0.000 0.866 48 K CB 1.308 33.704 32.500 -0.172 0.000 1.103 48 K HN 0.336 nan 8.250 nan 0.000 0.441 49 F N 2.271 122.243 119.950 0.036 0.000 2.578 49 F HA 0.052 4.579 4.527 0.000 0.000 0.381 49 F C 0.949 176.693 175.800 -0.093 0.000 1.069 49 F CA -0.232 57.793 58.000 0.042 0.000 1.231 49 F CB 0.292 39.336 39.000 0.074 0.000 1.086 49 F HN 0.373 nan 8.300 nan 0.000 0.564 50 K N 2.717 123.083 120.400 -0.058 0.000 3.084 50 K HA 0.264 4.584 4.320 0.000 0.000 0.172 50 K C -0.797 175.679 176.600 -0.207 0.000 1.078 50 K CA -0.224 56.002 56.287 -0.100 0.000 0.875 50 K CB -0.042 32.407 32.500 -0.084 0.000 1.064 50 K HN 0.505 nan 8.250 nan 0.000 0.597 51 N N 1.735 120.302 118.700 -0.221 0.000 2.703 51 N HA 0.245 4.985 4.740 0.000 0.000 0.283 51 N C -2.747 172.708 175.510 -0.091 0.000 1.851 51 N CA -1.802 51.110 53.050 -0.230 0.000 0.826 51 N CB 0.917 39.133 38.487 -0.450 0.000 1.239 51 N HN 0.205 nan 8.380 nan 0.000 0.495 52 P HA 0.110 nan 4.420 nan 0.000 0.270 52 P C -1.699 175.595 177.300 -0.011 0.000 1.227 52 P CA -0.548 62.542 63.100 -0.017 0.000 0.788 52 P CB 0.637 32.330 31.700 -0.011 0.000 0.926 53 P HA -0.015 nan 4.420 nan 0.000 0.222 53 P C 0.958 178.266 177.300 0.014 0.000 1.153 53 P CA 0.873 63.978 63.100 0.008 0.000 0.798 53 P CB 0.353 32.059 31.700 0.009 0.000 0.796 54 V N 0.337 120.261 119.914 0.017 0.000 2.988 54 V HA 0.260 4.380 4.120 0.000 0.000 0.356 54 V C -0.178 175.927 176.094 0.018 0.000 1.380 54 V CA -0.307 62.006 62.300 0.021 0.000 1.184 54 V CB -1.378 30.463 31.823 0.029 0.000 1.204 54 V HN 0.034 nan 8.190 nan 0.000 0.530 55 N N 1.245 119.955 118.700 0.016 0.000 2.716 55 N HA -0.166 4.574 4.740 0.000 0.000 0.250 55 N C 0.405 175.973 175.510 0.097 0.000 1.033 55 N CA 1.397 54.468 53.050 0.036 0.000 0.727 55 N CB -0.987 37.500 38.487 -0.001 0.000 0.950 55 N HN 0.678 nan 8.380 nan 0.000 0.541 56 S N -0.235 115.526 115.700 0.102 0.000 2.568 56 S HA 0.160 4.630 4.470 0.000 0.000 0.282 56 S C 0.659 175.405 174.600 0.243 0.000 1.338 56 S CA -0.411 57.865 58.200 0.125 0.000 1.045 56 S CB 0.467 63.735 63.200 0.114 0.000 0.873 56 S HN 0.246 nan 8.310 nan 0.000 0.516 57 L N 5.112 126.416 121.223 0.135 0.000 2.423 57 L HA 0.246 4.586 4.340 0.000 0.000 0.249 57 L C 0.832 177.830 176.870 0.213 0.000 1.276 57 L CA 0.273 55.157 54.840 0.073 0.000 1.199 57 L CB -0.764 41.211 42.059 -0.140 0.000 1.407 57 L HN 0.740 nan 8.230 nan 0.000 0.410 58 S N -0.186 115.706 115.700 0.321 0.000 2.600 58 S HA 0.130 4.600 4.470 0.000 0.000 0.265 58 S C 1.258 176.053 174.600 0.324 0.000 1.325 58 S CA -0.650 57.732 58.200 0.303 0.000 1.002 58 S CB 0.965 64.311 63.200 0.244 0.000 0.921 58 S HN 0.389 nan 8.310 nan 0.000 0.554 59 L N 0.987 122.415 121.223 0.341 0.000 2.083 59 L HA -0.053 4.287 4.340 0.000 0.000 0.209 59 L C 2.532 179.543 176.870 0.235 0.000 1.083 59 L CA 2.323 57.350 54.840 0.313 0.000 0.752 59 L CB -1.345 40.920 42.059 0.342 0.000 0.899 59 L HN 1.038 nan 8.230 nan 0.000 0.433 60 E N -0.886 119.452 120.200 0.230 0.000 2.038 60 E HA -0.307 4.043 4.350 0.000 0.000 0.195 60 E C 2.332 179.103 176.600 0.285 0.000 1.000 60 E CA 1.697 58.220 56.400 0.205 0.000 0.803 60 E CB -0.622 29.174 29.700 0.159 0.000 0.750 60 E HN 0.580 nan 8.360 nan 0.000 0.448 61 F N 1.108 121.124 119.950 0.111 0.000 2.069 61 F HA -0.250 4.277 4.527 0.000 0.000 0.298 61 F C 2.169 178.054 175.800 0.141 0.000 1.113 61 F CA 1.011 59.084 58.000 0.122 0.000 1.214 61 F CB -0.019 39.034 39.000 0.088 0.000 0.978 61 F HN 0.072 nan 8.300 nan 0.000 0.474 62 L N -0.232 121.079 121.223 0.146 0.000 2.079 62 L HA -0.267 4.073 4.340 0.000 0.000 0.210 62 L C 2.286 179.214 176.870 0.095 0.000 1.081 62 L CA 1.759 56.585 54.840 -0.024 0.000 0.752 62 L CB -1.002 41.009 42.059 -0.080 0.000 0.896 62 L HN 0.195 nan 8.230 nan 0.000 0.433 63 T N -1.345 113.296 114.554 0.144 0.000 2.809 63 T HA -0.184 4.166 4.350 0.000 0.000 0.260 63 T C 1.817 176.613 174.700 0.161 0.000 1.039 63 T CA 1.112 63.289 62.100 0.128 0.000 1.141 63 T CB -0.027 68.912 68.868 0.119 0.000 0.869 63 T HN 0.342 nan 8.240 nan 0.000 0.437 64 E N -0.081 120.251 120.200 0.220 0.000 2.106 64 E HA -0.109 4.241 4.350 0.000 0.000 0.192 64 E C 1.881 178.616 176.600 0.225 0.000 0.984 64 E CA 0.705 57.233 56.400 0.214 0.000 0.806 64 E CB -0.162 29.683 29.700 0.242 0.000 0.750 64 E HN 0.476 nan 8.360 nan 0.000 0.458 65 F N 0.629 120.677 119.950 0.163 0.000 2.102 65 F HA -0.231 4.296 4.527 0.000 0.000 0.298 65 F C 2.118 177.951 175.800 0.054 0.000 1.105 65 F CA 1.349 59.414 58.000 0.109 0.000 1.239 65 F CB -0.237 38.764 39.000 0.002 0.000 0.991 65 F HN -0.129 nan 8.300 nan 0.000 0.474 66 V N 0.733 120.786 119.914 0.232 0.000 2.295 66 V HA -0.322 3.798 4.120 0.000 0.000 0.246 66 V C 2.385 178.499 176.094 0.034 0.000 1.049 66 V CA 2.123 64.494 62.300 0.119 0.000 1.024 66 V CB -0.623 31.255 31.823 0.091 0.000 0.648 66 V HN 0.354 nan 8.190 nan 0.000 0.447 67 I N -0.025 120.575 120.570 0.050 0.000 2.163 67 I HA -0.257 3.913 4.170 0.000 0.000 0.243 67 I C 2.583 178.726 176.117 0.043 0.000 1.085 67 I CA 1.815 63.137 61.300 0.037 0.000 1.347 67 I CB -0.431 37.600 38.000 0.051 0.000 1.044 67 I HN 0.262 nan 8.210 nan 0.000 0.408 68 S N 0.657 116.391 115.700 0.058 0.000 2.368 68 S HA -0.150 4.320 4.470 0.000 0.000 0.224 68 S C 1.897 176.529 174.600 0.054 0.000 1.029 68 S CA 1.061 59.357 58.200 0.159 0.000 0.988 68 S CB -0.376 62.857 63.200 0.055 0.000 0.838 68 S HN 0.299 nan 8.310 nan 0.000 0.462 69 L N 2.190 123.317 121.223 -0.161 0.000 2.042 69 L HA -0.088 4.252 4.340 0.000 0.000 0.210 69 L C 2.238 179.085 176.870 -0.039 0.000 1.076 69 L CA 1.918 56.653 54.840 -0.175 0.000 0.749 69 L CB -0.652 41.288 42.059 -0.199 0.000 0.893 69 L HN 0.338 nan 8.230 nan 0.000 0.432 70 E N -0.586 119.607 120.200 -0.012 0.000 2.110 70 E HA -0.264 4.086 4.350 0.000 0.000 0.193 70 E C 2.105 178.711 176.600 0.011 0.000 0.988 70 E CA 1.297 57.695 56.400 -0.003 0.000 0.804 70 E CB -0.014 29.681 29.700 -0.008 0.000 0.745 70 E HN 0.546 nan 8.360 nan 0.000 0.458 71 K N -0.003 120.422 120.400 0.041 0.000 2.057 71 K HA -0.153 4.167 4.320 0.000 0.000 0.207 71 K C 2.128 178.785 176.600 0.096 0.000 1.049 71 K CA 0.885 57.181 56.287 0.015 0.000 0.931 71 K CB -0.087 32.340 32.500 -0.122 0.000 0.714 71 K HN 0.118 nan 8.250 nan 0.000 0.440 72 L N 1.915 123.241 121.223 0.171 0.000 2.083 72 L HA -0.157 4.183 4.340 0.000 0.000 0.209 72 L C 1.958 178.853 176.870 0.041 0.000 1.083 72 L CA 1.725 56.634 54.840 0.115 0.000 0.752 72 L CB -0.574 41.504 42.059 0.030 0.000 0.899 72 L HN 0.202 nan 8.230 nan 0.000 0.433 73 E N -0.837 119.373 120.200 0.017 0.000 2.152 73 E HA -0.135 4.215 4.350 0.000 0.000 0.192 73 E C 1.285 177.882 176.600 -0.004 0.000 0.983 73 E CA 0.776 57.175 56.400 -0.001 0.000 0.818 73 E CB -0.048 29.646 29.700 -0.011 0.000 0.758 73 E HN 0.536 nan 8.360 nan 0.000 0.467 74 N N 1.255 119.953 118.700 -0.004 0.000 2.398 74 N HA -0.061 4.679 4.740 0.000 0.000 0.188 74 N C -0.031 175.472 175.510 -0.012 0.000 1.122 74 N CA 0.364 53.406 53.050 -0.013 0.000 0.866 74 N CB 0.245 38.719 38.487 -0.022 0.000 0.970 74 N HN 0.053 nan 8.380 nan 0.000 0.462 75 D N 1.674 122.076 120.400 0.003 0.000 2.441 75 D HA 0.064 4.704 4.640 0.000 0.000 0.221 75 D C 0.797 177.095 176.300 -0.003 0.000 1.156 75 D CA -0.259 53.746 54.000 0.007 0.000 0.896 75 D CB 0.583 41.409 40.800 0.043 0.000 1.028 75 D HN -0.219 nan 8.370 nan 0.000 0.509 76 K N 1.269 121.660 120.400 -0.015 0.000 2.442 76 K HA -0.109 4.211 4.320 0.000 0.000 0.200 76 K C 1.546 178.124 176.600 -0.035 0.000 1.045 76 K CA 0.528 56.799 56.287 -0.027 0.000 0.937 76 K CB -0.329 32.154 32.500 -0.028 0.000 0.757 76 K HN 0.417 nan 8.250 nan 0.000 0.474 77 S N -0.254 115.433 115.700 -0.022 0.000 2.548 77 S HA 0.088 4.558 4.470 0.000 0.000 0.215 77 S C 0.716 175.300 174.600 -0.026 0.000 0.976 77 S CA -0.324 57.860 58.200 -0.025 0.000 0.908 77 S CB 0.081 63.277 63.200 -0.006 0.000 0.781 77 S HN -0.035 nan 8.310 nan 0.000 0.519 78 I N 2.419 122.979 120.570 -0.016 0.000 2.339 78 I HA 0.460 4.630 4.170 0.000 0.000 0.290 78 I C 0.975 177.073 176.117 -0.032 0.000 0.994 78 I CA -0.282 61.019 61.300 0.000 0.000 1.191 78 I CB 1.456 39.472 38.000 0.027 0.000 1.343 78 I HN 0.223 nan 8.210 nan 0.000 0.458 79 R N 3.100 123.563 120.500 -0.061 0.000 2.316 79 R HA 0.331 4.671 4.340 0.000 0.000 0.201 79 R C 0.774 177.162 176.300 0.148 0.000 0.888 79 R CA 0.009 56.023 56.100 -0.143 0.000 1.041 79 R CB 1.040 30.923 30.300 -0.695 0.000 1.115 79 R HN 0.736 nan 8.270 nan 0.000 0.559 80 G N -0.004 109.030 108.800 0.390 0.000 2.660 80 G HA2 0.548 4.508 3.960 0.000 0.000 0.294 80 G HA3 0.548 4.508 3.960 0.000 0.000 0.294 80 G C -1.546 173.427 174.900 0.121 0.000 1.369 80 G CA -0.306 44.994 45.100 0.333 0.000 0.912 80 G HN -0.093 nan 8.290 nan 0.000 0.479 81 V N 1.157 121.079 119.914 0.015 0.000 2.686 81 V HA 0.456 4.576 4.120 0.000 0.000 0.306 81 V C -0.541 175.513 176.094 -0.066 0.000 1.065 81 V CA -0.549 61.728 62.300 -0.038 0.000 0.894 81 V CB 1.807 33.602 31.823 -0.048 0.000 1.004 81 V HN 0.672 nan 8.190 nan 0.000 0.424 82 I N 5.250 125.766 120.570 -0.091 0.000 2.336 82 I HA 0.440 4.610 4.170 0.000 0.000 0.292 82 I C -0.509 175.550 176.117 -0.097 0.000 0.991 82 I CA -0.386 60.856 61.300 -0.096 0.000 1.227 82 I CB 1.423 39.342 38.000 -0.135 0.000 1.366 82 I HN 0.314 nan 8.210 nan 0.000 0.466 83 L N 5.681 126.895 121.223 -0.015 0.000 2.309 83 L HA 0.663 5.003 4.340 0.000 0.000 0.282 83 L C 0.008 176.895 176.870 0.028 0.000 1.036 83 L CA -0.122 54.705 54.840 -0.022 0.000 0.806 83 L CB 1.828 44.021 42.059 0.223 0.000 1.220 83 L HN 0.614 nan 8.230 nan 0.000 0.429 84 T N 0.588 114.971 114.554 -0.285 0.000 2.775 84 T HA 0.163 4.513 4.350 0.000 0.000 0.320 84 T C -1.332 173.219 174.700 -0.249 0.000 1.597 84 T CA -0.429 61.650 62.100 -0.035 0.000 1.022 84 T CB 1.867 70.690 68.868 -0.075 0.000 1.485 84 T HN 0.530 nan 8.240 nan 0.000 0.494 85 S N 0.719 116.503 115.700 0.139 0.000 2.537 85 S HA 0.308 4.778 4.470 0.000 0.000 0.275 85 S C 1.245 175.909 174.600 0.107 0.000 1.272 85 S CA 0.277 58.589 58.200 0.187 0.000 1.050 85 S CB 1.105 64.450 63.200 0.242 0.000 0.961 85 S HN 0.781 nan 8.310 nan 0.000 0.496 86 E N 3.939 124.174 120.200 0.059 0.000 2.274 86 E HA -0.053 4.297 4.350 0.000 0.000 0.194 86 E C 0.798 177.443 176.600 0.074 0.000 0.996 86 E CA 0.832 57.262 56.400 0.050 0.000 0.840 86 E CB 0.050 29.757 29.700 0.010 0.000 0.772 86 E HN 0.526 nan 8.360 nan 0.000 0.491 87 R N 1.850 122.399 120.500 0.081 0.000 2.275 87 R HA 0.297 4.637 4.340 0.000 0.000 0.326 87 R C -2.427 173.926 176.300 0.088 0.000 0.973 87 R CA -2.881 53.262 56.100 0.072 0.000 0.854 87 R CB 0.933 31.263 30.300 0.051 0.000 1.156 87 R HN 0.053 nan 8.270 nan 0.000 0.487 88 P HA 0.051 nan 4.420 nan 0.000 0.267 88 P C 0.288 177.638 177.300 0.082 0.000 1.200 88 P CA 0.899 64.065 63.100 0.110 0.000 0.772 88 P CB 1.264 33.040 31.700 0.126 0.000 0.855 89 G N 2.164 110.968 108.800 0.005 0.000 2.799 89 G HA2 -0.137 3.823 3.960 0.000 0.000 0.200 89 G HA3 -0.137 3.823 3.960 0.000 0.000 0.200 89 G C -0.243 174.532 174.900 -0.208 0.000 1.206 89 G CA -0.233 44.846 45.100 -0.035 0.000 0.827 89 G HN 0.516 nan 8.290 nan 0.000 0.511 90 I N 1.287 121.802 120.570 -0.092 0.000 2.497 90 I HA 0.405 4.575 4.170 0.000 0.000 0.284 90 I C 0.845 176.993 176.117 0.051 0.000 1.060 90 I CA -0.815 60.457 61.300 -0.047 0.000 1.071 90 I CB 1.709 39.709 38.000 -0.001 0.000 1.216 90 I HN 0.199 nan 8.210 nan 0.000 0.442 91 F N 4.475 124.372 119.950 -0.088 0.000 2.051 91 F HA -0.042 4.485 4.527 0.000 0.000 0.296 91 F C 1.115 176.879 175.800 -0.060 0.000 1.122 91 F CA 1.354 59.365 58.000 0.018 0.000 1.201 91 F CB 0.419 39.420 39.000 0.002 0.000 0.978 91 F HN 0.456 nan 8.300 nan 0.000 0.472 92 S N -1.727 113.966 115.700 -0.011 0.000 2.583 92 S HA 0.507 4.977 4.470 0.000 0.000 0.294 92 S C -0.089 174.487 174.600 -0.040 0.000 1.121 92 S CA -0.382 57.710 58.200 -0.181 0.000 0.910 92 S CB 0.904 63.799 63.200 -0.508 0.000 1.102 92 S HN 0.464 nan 8.310 nan 0.000 0.451 93 A N 2.874 125.679 122.820 -0.025 0.000 2.238 93 A HA 0.626 4.946 4.320 0.000 0.000 0.208 93 A C 1.573 179.163 177.584 0.011 0.000 1.177 93 A CA 1.156 53.203 52.037 0.018 0.000 0.804 93 A CB -1.303 17.723 19.000 0.044 0.000 0.823 93 A HN 2.416 nan 8.150 nan 0.000 0.482 94 G N -0.941 107.836 108.800 -0.038 0.000 2.615 94 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 94 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 94 G C -0.142 174.767 174.900 0.014 0.000 1.339 94 G CA -0.428 44.646 45.100 -0.044 0.000 0.884 94 G HN 0.656 nan 8.290 nan 0.000 0.559 95 L N 0.751 122.005 121.223 0.053 0.000 2.529 95 L HA 0.133 4.473 4.340 0.000 0.000 0.287 95 L C 0.647 177.635 176.870 0.197 0.000 1.241 95 L CA 0.182 55.123 54.840 0.168 0.000 0.857 95 L CB 0.202 42.414 42.059 0.256 0.000 1.113 95 L HN 0.647 nan 8.230 nan 0.000 0.504 96 D N 2.911 123.454 120.400 0.238 0.000 2.411 96 D HA 0.079 4.719 4.640 0.000 0.000 0.225 96 D C 1.076 177.486 176.300 0.183 0.000 1.156 96 D CA -0.490 53.620 54.000 0.184 0.000 0.874 96 D CB 1.077 41.974 40.800 0.161 0.000 1.034 96 D HN 0.297 nan 8.370 nan 0.000 0.502 97 L N 3.516 124.865 121.223 0.210 0.000 2.137 97 L HA -0.228 4.112 4.340 0.000 0.000 0.213 97 L C 2.178 179.170 176.870 0.203 0.000 1.085 97 L CA 1.174 56.157 54.840 0.240 0.000 0.760 97 L CB -1.039 41.213 42.059 0.322 0.000 0.893 97 L HN 0.570 nan 8.230 nan 0.000 0.434 98 M N -0.415 119.268 119.600 0.138 0.000 2.159 98 M HA -0.151 4.329 4.480 0.000 0.000 0.263 98 M C 2.071 178.436 176.300 0.110 0.000 1.063 98 M CA 1.227 56.589 55.300 0.104 0.000 1.110 98 M CB -0.881 31.744 32.600 0.043 0.000 1.374 98 M HN 0.298 nan 8.290 nan 0.000 0.411 99 E N 0.241 120.472 120.200 0.051 0.000 2.331 99 E HA -0.145 4.205 4.350 0.000 0.000 0.199 99 E C 1.339 177.975 176.600 0.061 0.000 1.008 99 E CA 0.960 57.336 56.400 -0.040 0.000 0.843 99 E CB -0.229 29.244 29.700 -0.378 0.000 0.761 99 E HN 0.655 nan 8.360 nan 0.000 0.507 100 M N -1.889 117.822 119.600 0.185 0.000 2.809 100 M HA 0.308 4.788 4.480 0.000 0.000 0.388 100 M C -0.603 175.943 176.300 0.410 0.000 1.248 100 M CA -0.479 55.072 55.300 0.418 0.000 0.885 100 M CB 0.486 33.290 32.600 0.339 0.000 1.386 100 M HN -0.197 nan 8.290 nan 0.000 0.509 101 Y N 0.614 121.053 120.300 0.232 0.000 2.350 101 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 101 Y C 0.766 176.736 175.900 0.117 0.000 0.961 101 Y CA 0.063 58.254 58.100 0.151 0.000 1.100 101 Y CB 1.784 40.294 38.460 0.084 0.000 1.179 101 Y HN 0.580 nan 8.280 nan 0.000 0.454 102 G N 5.331 114.104 108.800 -0.044 0.000 2.366 102 G HA2 -0.217 3.743 3.960 0.000 0.000 0.299 102 G HA3 -0.217 3.743 3.960 0.000 0.000 0.299 102 G C -0.177 174.738 174.900 0.024 0.000 1.020 102 G CA 0.161 45.269 45.100 0.013 0.000 1.026 102 G HN 0.535 nan 8.290 nan 0.000 0.512 103 R N -0.667 119.816 120.500 -0.028 0.000 2.892 103 R HA 0.444 4.784 4.340 0.000 0.000 0.265 103 R C 0.427 176.449 176.300 -0.464 0.000 1.025 103 R CA -0.603 55.309 56.100 -0.313 0.000 0.982 103 R CB 0.970 30.998 30.300 -0.454 0.000 1.185 103 R HN 0.521 nan 8.270 nan 0.000 0.484 104 N N 0.421 118.902 118.700 -0.364 0.000 2.515 104 N HA 0.197 4.937 4.740 0.000 0.000 0.279 104 N C -1.811 173.533 175.510 -0.278 0.000 1.164 104 N CA -1.118 51.795 53.050 -0.228 0.000 0.982 104 N CB 0.653 39.083 38.487 -0.096 0.000 1.170 104 N HN 0.123 nan 8.380 nan 0.000 0.474 105 P HA -0.320 nan 4.420 nan 0.000 0.216 105 P C 0.956 178.331 177.300 0.126 0.000 1.154 105 P CA 2.177 65.351 63.100 0.123 0.000 0.865 105 P CB -0.168 31.605 31.700 0.121 0.000 0.789 106 A N -0.488 122.378 122.820 0.076 0.000 1.940 106 A HA -0.250 4.070 4.320 0.000 0.000 0.219 106 A C 2.344 180.005 177.584 0.128 0.000 1.176 106 A CA 2.155 54.252 52.037 0.100 0.000 0.631 106 A CB -1.875 17.170 19.000 0.074 0.000 0.814 106 A HN 0.278 nan 8.150 nan 0.000 0.446 107 H N -1.885 117.176 119.070 -0.015 0.000 2.326 107 H HA -0.129 4.427 4.556 0.000 0.000 0.301 107 H C 1.764 177.219 175.328 0.212 0.000 1.081 107 H CA 2.033 58.090 56.048 0.016 0.000 1.334 107 H CB -0.345 29.330 29.762 -0.146 0.000 1.385 107 H HN 0.474 nan 8.280 nan 0.000 0.504 108 Y N 0.431 120.862 120.300 0.218 0.000 2.128 108 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 108 Y C 2.882 179.029 175.900 0.413 0.000 1.154 108 Y CA 1.128 59.455 58.100 0.378 0.000 1.149 108 Y CB -1.306 37.362 38.460 0.346 0.000 0.976 108 Y HN 0.413 nan 8.280 nan 0.000 0.505 109 A N 0.068 123.152 122.820 0.440 0.000 1.883 109 A HA -0.274 4.046 4.320 0.000 0.000 0.217 109 A C 2.305 180.035 177.584 0.243 0.000 1.186 109 A CA 1.979 54.219 52.037 0.337 0.000 0.624 109 A CB -0.837 18.303 19.000 0.233 0.000 0.822 109 A HN 0.563 nan 8.150 nan 0.000 0.444 110 E N -1.744 118.555 120.200 0.165 0.000 2.077 110 E HA -0.249 4.101 4.350 0.000 0.000 0.193 110 E C 1.905 178.554 176.600 0.082 0.000 0.989 110 E CA 1.496 57.955 56.400 0.098 0.000 0.800 110 E CB -0.399 29.349 29.700 0.080 0.000 0.746 110 E HN 0.652 nan 8.360 nan 0.000 0.452 111 Y N 0.880 121.132 120.300 -0.079 0.000 2.070 111 Y HA -0.259 4.291 4.550 0.000 0.000 0.280 111 Y C 2.153 178.034 175.900 -0.033 0.000 1.148 111 Y CA 2.171 60.227 58.100 -0.075 0.000 1.125 111 Y CB -0.919 37.500 38.460 -0.069 0.000 0.975 111 Y HN 0.252 nan 8.280 nan 0.000 0.492 112 W N 1.722 122.844 121.300 -0.296 0.000 2.342 112 W HA -0.270 4.390 4.660 0.000 0.000 0.297 112 W C 2.253 178.578 176.519 -0.322 0.000 1.213 112 W CA 2.076 59.088 57.345 -0.554 0.000 1.251 112 W CB -0.190 28.920 29.460 -0.583 0.000 1.136 112 W HN 0.185 nan 8.180 nan 0.000 0.526 113 K N 0.318 120.648 120.400 -0.117 0.000 2.097 113 K HA -0.159 4.162 4.320 0.000 0.000 0.206 113 K C 2.126 178.563 176.600 -0.272 0.000 1.049 113 K CA 1.470 57.661 56.287 -0.160 0.000 0.933 113 K CB -0.281 32.202 32.500 -0.028 0.000 0.717 113 K HN 0.063 nan 8.250 nan 0.000 0.442 114 A N 0.395 123.049 122.820 -0.277 0.000 2.014 114 A HA -0.056 4.264 4.320 0.000 0.000 0.218 114 A C 2.098 179.438 177.584 -0.406 0.000 1.163 114 A CA 1.075 52.951 52.037 -0.269 0.000 0.652 114 A CB -0.228 18.662 19.000 -0.183 0.000 0.808 114 A HN 0.145 nan 8.150 nan 0.000 0.449 115 V N -0.216 119.307 119.914 -0.651 0.000 2.379 115 V HA -0.278 3.842 4.120 0.000 0.000 0.245 115 V C 2.562 178.277 176.094 -0.630 0.000 1.044 115 V CA 2.062 63.933 62.300 -0.716 0.000 1.036 115 V CB -0.960 30.204 31.823 -1.099 0.000 0.664 115 V HN 0.613 nan 8.190 nan 0.000 0.453 116 Q N -0.181 119.145 119.800 -0.790 0.000 2.061 116 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 116 Q C 2.336 178.060 176.000 -0.459 0.000 0.984 116 Q CA 2.021 57.346 55.803 -0.797 0.000 0.846 116 Q CB -0.217 28.107 28.738 -0.691 0.000 0.902 116 Q HN 0.603 nan 8.270 nan 0.000 0.421 117 E N 1.041 121.040 120.200 -0.336 0.000 2.058 117 E HA -0.191 4.159 4.350 0.000 0.000 0.194 117 E C 1.746 178.249 176.600 -0.162 0.000 0.997 117 E CA 0.929 57.205 56.400 -0.206 0.000 0.801 117 E CB -0.422 29.187 29.700 -0.151 0.000 0.746 117 E HN 0.272 nan 8.360 nan 0.000 0.450 118 L N -0.541 120.578 121.223 -0.174 0.000 2.042 118 L HA -0.192 4.148 4.340 0.000 0.000 0.210 118 L C 2.164 178.982 176.870 -0.087 0.000 1.076 118 L CA 2.186 56.952 54.840 -0.124 0.000 0.749 118 L CB -0.594 41.334 42.059 -0.218 0.000 0.893 118 L HN 0.444 nan 8.230 nan 0.000 0.432 119 W N 0.524 121.640 121.300 -0.305 0.000 2.379 119 W HA -0.172 4.488 4.660 0.000 0.000 0.307 119 W C 2.405 178.811 176.519 -0.189 0.000 1.200 119 W CA 1.379 58.570 57.345 -0.256 0.000 1.297 119 W CB -0.394 28.829 29.460 -0.395 0.000 1.140 119 W HN 0.018 nan 8.180 nan 0.000 0.507 120 L N 0.656 121.710 121.223 -0.282 0.000 2.012 120 L HA -0.255 4.085 4.340 0.000 0.000 0.210 120 L C 2.771 179.478 176.870 -0.271 0.000 1.073 120 L CA 1.307 55.927 54.840 -0.365 0.000 0.748 120 L CB -0.819 41.112 42.059 -0.212 0.000 0.891 120 L HN -0.097 nan 8.230 nan 0.000 0.431 121 R N -0.044 120.357 120.500 -0.165 0.000 2.092 121 R HA -0.063 4.277 4.340 0.000 0.000 0.231 121 R C 2.156 178.407 176.300 -0.081 0.000 1.119 121 R CA 1.156 57.200 56.100 -0.094 0.000 0.970 121 R CB -0.791 29.492 30.300 -0.028 0.000 0.864 121 R HN 0.390 nan 8.270 nan 0.000 0.440 122 L N -1.012 120.160 121.223 -0.084 0.000 2.068 122 L HA -0.112 4.228 4.340 0.000 0.000 0.204 122 L C 2.362 179.160 176.870 -0.120 0.000 1.076 122 L CA 0.935 55.750 54.840 -0.042 0.000 0.753 122 L CB -0.522 41.541 42.059 0.006 0.000 0.910 122 L HN 0.032 nan 8.230 nan 0.000 0.439 123 Y N 0.142 120.170 120.300 -0.454 0.000 2.207 123 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 123 Y C 1.951 177.645 175.900 -0.342 0.000 1.156 123 Y CA 1.375 59.160 58.100 -0.526 0.000 1.182 123 Y CB 0.150 37.918 38.460 -1.153 0.000 0.979 123 Y HN 0.038 nan 8.280 nan 0.000 0.521 124 L N -0.676 120.383 121.223 -0.273 0.000 2.628 124 L HA 0.176 4.516 4.340 0.000 0.000 0.229 124 L C 0.889 177.670 176.870 -0.149 0.000 1.137 124 L CA 0.206 54.914 54.840 -0.220 0.000 0.909 124 L CB -0.786 41.176 42.059 -0.162 0.000 1.137 124 L HN -0.029 nan 8.230 nan 0.000 0.470 125 S N -0.451 115.171 115.700 -0.130 0.000 2.552 125 S HA -0.037 4.433 4.470 0.000 0.000 0.289 125 S C 1.299 175.859 174.600 -0.068 0.000 1.304 125 S CA 0.048 58.201 58.200 -0.079 0.000 1.063 125 S CB 0.220 63.388 63.200 -0.054 0.000 0.848 125 S HN 0.473 nan 8.310 nan 0.000 0.499 126 N N 2.678 121.353 118.700 -0.042 0.000 2.467 126 N HA 0.157 4.897 4.740 0.000 0.000 0.184 126 N C -0.043 175.466 175.510 -0.002 0.000 1.106 126 N CA -0.050 52.986 53.050 -0.022 0.000 0.892 126 N CB 0.012 38.490 38.487 -0.015 0.000 0.969 126 N HN 0.513 nan 8.380 nan 0.000 0.454 127 L N 0.431 121.650 121.223 -0.006 0.000 2.453 127 L HA 0.156 4.496 4.340 0.000 0.000 0.261 127 L C 0.462 177.341 176.870 0.016 0.000 1.179 127 L CA -0.127 54.723 54.840 0.018 0.000 0.813 127 L CB 0.914 42.978 42.059 0.009 0.000 1.110 127 L HN -0.061 nan 8.230 nan 0.000 0.466 128 T N 2.908 117.497 114.554 0.057 0.000 2.749 128 T HA 0.421 4.771 4.350 0.000 0.000 0.295 128 T C -0.322 174.311 174.700 -0.111 0.000 0.936 128 T CA -0.354 61.725 62.100 -0.034 0.000 1.060 128 T CB 0.367 69.267 68.868 0.053 0.000 0.904 128 T HN 0.082 nan 8.240 nan 0.000 0.500 129 L N 5.010 126.129 121.223 -0.173 0.000 2.307 129 L HA 0.600 4.940 4.340 0.000 0.000 0.284 129 L C -0.225 176.543 176.870 -0.170 0.000 1.023 129 L CA -0.222 54.546 54.840 -0.121 0.000 0.810 129 L CB 1.280 43.310 42.059 -0.048 0.000 1.231 129 L HN 0.597 nan 8.230 nan 0.000 0.423 130 I N 1.665 122.168 120.570 -0.112 0.000 2.499 130 I HA 0.294 4.464 4.170 0.000 0.000 0.288 130 I C -0.347 175.777 176.117 0.012 0.000 1.048 130 I CA -0.402 60.852 61.300 -0.077 0.000 1.062 130 I CB 2.102 40.024 38.000 -0.130 0.000 1.238 130 I HN 0.427 nan 8.210 nan 0.000 0.426 131 S N 4.711 120.440 115.700 0.048 0.000 2.411 131 S HA 0.477 4.947 4.470 0.000 0.000 0.294 131 S C 0.262 174.893 174.600 0.051 0.000 1.115 131 S CA -0.520 57.740 58.200 0.099 0.000 1.071 131 S CB 0.999 64.224 63.200 0.042 0.000 0.967 131 S HN 0.660 nan 8.310 nan 0.000 0.488 132 A N 5.064 127.948 122.820 0.107 0.000 2.774 132 A HA 0.431 4.751 4.320 0.000 0.000 0.326 132 A C 0.154 177.831 177.584 0.154 0.000 1.478 132 A CA -0.537 51.560 52.037 0.100 0.000 1.099 132 A CB -0.588 18.428 19.000 0.027 0.000 1.148 132 A HN 0.868 nan 8.150 nan 0.000 0.519 133 I N 3.109 123.647 120.570 -0.052 0.000 2.460 133 I HA -0.006 4.164 4.170 0.000 0.000 0.297 133 I C 0.526 176.680 176.117 0.062 0.000 1.139 133 I CA -0.222 60.920 61.300 -0.263 0.000 1.340 133 I CB -0.005 37.722 38.000 -0.454 0.000 1.444 133 I HN 0.710 nan 8.210 nan 0.000 0.557 134 N N 5.000 123.843 118.700 0.239 0.000 2.376 134 N HA 0.327 5.067 4.740 0.000 0.000 0.249 134 N C -0.045 175.430 175.510 -0.058 0.000 1.140 134 N CA -0.336 52.859 53.050 0.241 0.000 0.870 134 N CB 1.001 39.685 38.487 0.328 0.000 1.124 134 N HN 0.613 nan 8.380 nan 0.000 0.505 135 G N -1.475 107.098 108.800 -0.377 0.000 2.488 135 G HA2 0.600 4.560 3.960 0.000 0.000 0.301 135 G HA3 0.600 4.560 3.960 0.000 0.000 0.301 135 G C -1.678 172.877 174.900 -0.576 0.000 1.339 135 G CA -0.404 44.111 45.100 -0.975 0.000 0.803 135 G HN 0.341 nan 8.290 nan 0.000 0.482 136 A N -0.436 122.151 122.820 -0.389 0.000 2.462 136 A HA 0.603 4.923 4.320 0.000 0.000 0.243 136 A C 0.718 178.319 177.584 0.030 0.000 1.076 136 A CA 0.854 52.853 52.037 -0.063 0.000 0.773 136 A CB 0.721 19.729 19.000 0.013 0.000 1.010 136 A HN 1.833 nan 8.150 nan 0.000 0.493 137 S N 3.704 119.437 115.700 0.056 0.000 2.317 137 S HA 0.464 4.934 4.470 0.000 0.000 0.144 137 S C -2.736 171.902 174.600 0.064 0.000 1.660 137 S CA -1.125 57.134 58.200 0.099 0.000 1.273 137 S CB 0.549 63.770 63.200 0.035 0.000 1.330 137 S HN 0.627 nan 8.310 nan 0.000 0.395 138 P HA 0.461 nan 4.420 nan 0.000 0.278 138 P C 1.016 178.312 177.300 -0.007 0.000 1.258 138 P CA 0.244 63.358 63.100 0.024 0.000 0.811 138 P CB 1.200 32.918 31.700 0.030 0.000 1.063 139 A N 2.274 125.067 122.820 -0.045 0.000 5.151 139 A HA -0.337 3.983 4.320 0.000 0.000 0.371 139 A C 2.144 179.674 177.584 -0.090 0.000 1.512 139 A CA 3.083 55.067 52.037 -0.088 0.000 0.732 139 A CB -2.735 16.222 19.000 -0.071 0.000 1.538 139 A HN 0.649 nan 8.150 nan 0.000 0.429 140 G N -1.614 107.139 108.800 -0.078 0.000 2.503 140 G HA2 0.003 3.963 3.960 0.000 0.000 0.221 140 G HA3 0.003 3.963 3.960 0.000 0.000 0.221 140 G C 1.727 176.567 174.900 -0.100 0.000 1.131 140 G CA 1.898 46.938 45.100 -0.101 0.000 0.756 140 G HN 1.789 nan 8.290 nan 0.000 0.572 141 G N -0.340 108.425 108.800 -0.058 0.000 2.422 141 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 141 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 141 G C 1.904 176.874 174.900 0.116 0.000 1.146 141 G CA 1.243 46.353 45.100 0.016 0.000 0.769 141 G HN 0.514 nan 8.290 nan 0.000 0.547 142 C N 0.780 120.102 119.300 0.036 0.000 2.432 142 C HA 0.058 4.518 4.460 0.000 0.000 0.280 142 C C 2.860 177.861 174.990 0.018 0.000 1.353 142 C CA 0.957 59.985 59.018 0.016 0.000 1.766 142 C CB -1.012 26.705 27.740 -0.038 0.000 1.924 142 C HN 0.461 nan 8.230 nan 0.000 0.509 143 L N 0.558 121.776 121.223 -0.009 0.000 2.093 143 L HA 0.014 4.354 4.340 0.000 0.000 0.208 143 L C 2.204 179.150 176.870 0.127 0.000 1.085 143 L CA 2.204 57.068 54.840 0.040 0.000 0.755 143 L CB -1.322 40.734 42.059 -0.004 0.000 0.904 143 L HN 0.264 nan 8.230 nan 0.000 0.435 144 M N 0.272 119.919 119.600 0.079 0.000 2.117 144 M HA -0.107 4.373 4.480 0.000 0.000 0.262 144 M C 2.438 178.848 176.300 0.183 0.000 1.065 144 M CA 1.834 57.194 55.300 0.099 0.000 1.114 144 M CB -0.706 31.913 32.600 0.033 0.000 1.361 144 M HN 0.533 nan 8.290 nan 0.000 0.408 145 A N 0.559 123.496 122.820 0.195 0.000 1.933 145 A HA -0.105 4.215 4.320 0.000 0.000 0.218 145 A C 2.094 179.738 177.584 0.100 0.000 1.175 145 A CA 1.307 53.410 52.037 0.111 0.000 0.628 145 A CB -0.906 18.077 19.000 -0.029 0.000 0.814 145 A HN 0.460 nan 8.150 nan 0.000 0.444 146 L N 0.063 121.366 121.223 0.134 0.000 2.275 146 L HA -0.122 4.218 4.340 0.000 0.000 0.215 146 L C 2.737 179.759 176.870 0.253 0.000 1.119 146 L CA 1.591 56.541 54.840 0.185 0.000 0.790 146 L CB -0.539 41.646 42.059 0.209 0.000 0.919 146 L HN 0.668 nan 8.230 nan 0.000 0.443 147 T N -4.281 110.421 114.554 0.247 0.000 3.088 147 T HA 0.021 4.371 4.350 0.000 0.000 0.259 147 T C 0.925 175.695 174.700 0.117 0.000 1.122 147 T CA -0.262 61.997 62.100 0.266 0.000 1.095 147 T CB -0.662 68.301 68.868 0.160 0.000 0.930 147 T HN 0.150 nan 8.240 nan 0.000 0.508 148 C N 2.453 121.805 119.300 0.086 0.000 2.580 148 C HA 0.280 4.740 4.460 0.000 0.000 0.371 148 C C 1.701 176.669 174.990 -0.035 0.000 1.308 148 C CA -0.628 58.397 59.018 0.011 0.000 2.428 148 C CB 0.624 28.377 27.740 0.022 0.000 2.529 148 C HN 0.502 nan 8.230 nan 0.000 0.657 149 D N -1.030 119.287 120.400 -0.140 0.000 2.348 149 D HA 0.095 4.735 4.640 0.000 0.000 0.211 149 D C -0.379 175.851 176.300 -0.116 0.000 0.998 149 D CA 1.193 55.063 54.000 -0.216 0.000 0.873 149 D CB 0.218 40.663 40.800 -0.591 0.000 0.925 149 D HN 0.662 nan 8.370 nan 0.000 0.524 150 Y N -0.274 119.873 120.300 -0.255 0.000 2.474 150 Y HA 0.281 4.831 4.550 0.000 0.000 0.326 150 Y C -1.224 174.616 175.900 -0.100 0.000 1.160 150 Y CA -0.961 57.049 58.100 -0.150 0.000 1.056 150 Y CB 1.269 39.591 38.460 -0.231 0.000 1.330 150 Y HN -0.408 nan 8.280 nan 0.000 0.447 151 R N 6.187 126.485 120.500 -0.338 0.000 2.439 151 R HA 0.678 5.018 4.340 0.000 0.000 0.310 151 R C -1.566 174.601 176.300 -0.221 0.000 0.955 151 R CA -0.639 55.339 56.100 -0.204 0.000 0.853 151 R CB 1.739 31.932 30.300 -0.178 0.000 1.171 151 R HN 0.530 nan 8.270 nan 0.000 0.449 152 I N 3.596 124.132 120.570 -0.056 0.000 2.433 152 I HA 0.429 4.599 4.170 0.000 0.000 0.292 152 I C -0.350 175.764 176.117 -0.005 0.000 1.001 152 I CA -0.674 60.631 61.300 0.008 0.000 1.119 152 I CB 1.980 40.051 38.000 0.118 0.000 1.289 152 I HN 0.454 nan 8.210 nan 0.000 0.438 153 M N 4.960 124.563 119.600 0.004 0.000 2.535 153 M HA 0.724 5.204 4.480 0.000 0.000 0.314 153 M C -0.756 175.594 176.300 0.082 0.000 1.153 153 M CA -0.523 54.796 55.300 0.031 0.000 0.924 153 M CB 2.070 34.675 32.600 0.009 0.000 1.710 153 M HN 0.680 nan 8.290 nan 0.000 0.451 154 A N 2.266 125.178 122.820 0.153 0.000 2.450 154 A HA 0.158 4.478 4.320 0.000 0.000 0.255 154 A C -0.178 177.438 177.584 0.053 0.000 1.096 154 A CA -0.197 51.926 52.037 0.143 0.000 0.778 154 A CB -0.046 19.119 19.000 0.274 0.000 1.031 154 A HN 0.835 nan 8.150 nan 0.000 0.494 155 D N 2.032 122.430 120.400 -0.004 0.000 2.848 155 D HA -0.018 4.622 4.640 0.000 0.000 0.232 155 D C -0.318 175.905 176.300 -0.129 0.000 1.107 155 D CA 0.331 54.306 54.000 -0.042 0.000 1.020 155 D CB -0.458 40.328 40.800 -0.024 0.000 1.148 155 D HN 0.423 nan 8.370 nan 0.000 0.453 156 N N 0.143 118.687 118.700 -0.260 0.000 2.476 156 N HA 0.007 4.747 4.740 0.000 0.000 0.257 156 N C 0.917 176.229 175.510 -0.330 0.000 0.970 156 N CA -0.242 52.518 53.050 -0.482 0.000 0.938 156 N CB 1.385 39.094 38.487 -1.296 0.000 1.144 156 N HN 0.051 nan 8.380 nan 0.000 0.500 157 S N 3.274 118.870 115.700 -0.173 0.000 2.462 157 S HA -0.147 4.323 4.470 0.000 0.000 0.243 157 S C 1.214 175.796 174.600 -0.031 0.000 1.003 157 S CA 1.002 59.160 58.200 -0.070 0.000 0.970 157 S CB -0.050 63.124 63.200 -0.044 0.000 0.762 157 S HN 0.597 nan 8.310 nan 0.000 0.510 158 K N 0.191 120.547 120.400 -0.074 0.000 2.418 158 K HA 0.124 4.444 4.320 0.000 0.000 0.195 158 K C -0.223 176.553 176.600 0.295 0.000 1.035 158 K CA 0.239 56.573 56.287 0.078 0.000 1.003 158 K CB -0.001 32.554 32.500 0.092 0.000 0.793 158 K HN 0.583 nan 8.250 nan 0.000 0.494 159 Y N 1.819 122.147 120.300 0.045 0.000 2.350 159 Y HA 0.104 4.654 4.550 0.000 0.000 0.340 159 Y C 0.659 176.591 175.900 0.053 0.000 1.006 159 Y CA -1.022 57.109 58.100 0.052 0.000 1.166 159 Y CB 0.961 39.451 38.460 0.050 0.000 1.168 159 Y HN -0.052 nan 8.280 nan 0.000 0.502 160 T N 2.446 117.126 114.554 0.209 0.000 2.893 160 T HA 0.693 5.043 4.350 0.000 0.000 0.291 160 T C -0.915 173.863 174.700 0.130 0.000 1.028 160 T CA -0.829 61.364 62.100 0.154 0.000 0.995 160 T CB 2.348 71.283 68.868 0.111 0.000 1.051 160 T HN 0.621 nan 8.240 nan 0.000 0.470 161 I N 0.914 121.579 120.570 0.157 0.000 2.608 161 I HA 0.783 4.953 4.170 0.000 0.000 0.295 161 I C -0.221 176.039 176.117 0.239 0.000 1.049 161 I CA -0.135 61.247 61.300 0.137 0.000 1.063 161 I CB 1.517 39.562 38.000 0.076 0.000 1.248 161 I HN 1.245 nan 8.210 nan 0.000 0.424 162 G N 6.009 114.909 108.800 0.167 0.000 2.336 162 G HA2 0.231 4.191 3.960 0.000 0.000 0.300 162 G HA3 0.231 4.191 3.960 0.000 0.000 0.300 162 G C -2.015 172.885 174.900 0.001 0.000 1.375 162 G CA -1.001 44.224 45.100 0.209 0.000 0.885 162 G HN 0.605 nan 8.290 nan 0.000 0.599 163 L N 2.087 123.243 121.223 -0.111 0.000 2.287 163 L HA 0.310 4.650 4.340 0.000 0.000 0.280 163 L C 0.556 177.353 176.870 -0.122 0.000 1.055 163 L CA -0.943 53.763 54.840 -0.223 0.000 0.863 163 L CB 0.882 42.649 42.059 -0.487 0.000 1.245 163 L HN 0.653 nan 8.230 nan 0.000 0.432 164 N N 1.052 119.698 118.700 -0.090 0.000 2.376 164 N HA -0.023 4.717 4.740 0.000 0.000 0.249 164 N C 0.669 176.123 175.510 -0.092 0.000 1.140 164 N CA -0.239 52.766 53.050 -0.075 0.000 0.870 164 N CB 0.482 38.938 38.487 -0.051 0.000 1.124 164 N HN 0.398 nan 8.380 nan 0.000 0.505 165 E N 0.998 121.131 120.200 -0.112 0.000 2.058 165 E HA -0.217 4.133 4.350 0.000 0.000 0.194 165 E C 1.918 178.458 176.600 -0.101 0.000 0.997 165 E CA 2.171 58.502 56.400 -0.116 0.000 0.801 165 E CB -0.225 29.396 29.700 -0.132 0.000 0.746 165 E HN 0.608 nan 8.360 nan 0.000 0.450 166 S N 0.615 116.265 115.700 -0.083 0.000 2.392 166 S HA -0.240 4.230 4.470 0.000 0.000 0.232 166 S C 1.988 176.553 174.600 -0.058 0.000 1.041 166 S CA 1.355 59.520 58.200 -0.059 0.000 1.026 166 S CB -0.690 62.481 63.200 -0.048 0.000 0.845 166 S HN 0.238 nan 8.310 nan 0.000 0.465 167 L N 0.554 121.736 121.223 -0.069 0.000 2.141 167 L HA 0.067 4.407 4.340 0.000 0.000 0.209 167 L C 2.186 178.998 176.870 -0.097 0.000 1.094 167 L CA 0.965 55.768 54.840 -0.061 0.000 0.763 167 L CB -0.642 41.388 42.059 -0.048 0.000 0.908 167 L HN 0.336 nan 8.230 nan 0.000 0.437 168 L N -0.126 120.992 121.223 -0.176 0.000 2.610 168 L HA 0.142 4.482 4.340 0.000 0.000 0.232 168 L C 1.497 178.257 176.870 -0.184 0.000 1.149 168 L CA 0.517 55.157 54.840 -0.333 0.000 0.872 168 L CB -0.731 41.025 42.059 -0.505 0.000 0.992 168 L HN 0.484 nan 8.230 nan 0.000 0.447 169 G N 0.054 108.802 108.800 -0.086 0.000 2.159 169 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 169 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 169 G C 0.301 175.223 174.900 0.037 0.000 0.977 169 G CA -0.020 45.062 45.100 -0.030 0.000 0.652 169 G HN 0.179 nan 8.290 nan 0.000 0.531 170 I N -0.502 120.079 120.570 0.017 0.000 3.205 170 I HA 0.843 5.013 4.170 0.000 0.000 0.310 170 I C 0.414 176.520 176.117 -0.019 0.000 1.089 170 I CA -1.173 60.175 61.300 0.079 0.000 1.023 170 I CB 1.563 39.570 38.000 0.013 0.000 1.269 170 I HN 0.286 nan 8.210 nan 0.000 0.512 171 V N 1.471 121.303 119.914 -0.136 0.000 2.808 171 V HA 0.752 4.872 4.120 0.000 0.000 0.308 171 V C -0.337 175.596 176.094 -0.269 0.000 1.099 171 V CA -0.637 61.545 62.300 -0.197 0.000 0.920 171 V CB 1.690 33.388 31.823 -0.210 0.000 1.014 171 V HN 0.899 nan 8.190 nan 0.000 0.425 172 A N 8.630 131.295 122.820 -0.258 0.000 2.540 172 A HA 0.578 4.898 4.320 0.000 0.000 0.239 172 A C -2.110 175.206 177.584 -0.447 0.000 1.061 172 A CA -0.546 51.282 52.037 -0.348 0.000 0.758 172 A CB -0.328 18.463 19.000 -0.349 0.000 0.991 172 A HN 0.828 nan 8.150 nan 0.000 0.502 173 P HA 0.069 nan 4.420 nan 0.000 0.269 173 P C 0.735 177.474 177.300 -0.935 0.000 1.215 173 P CA -0.150 62.418 63.100 -0.888 0.000 0.780 173 P CB 0.277 31.110 31.700 -1.445 0.000 0.898 174 F N 2.096 121.708 119.950 -0.564 0.000 2.087 174 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 174 F C 2.191 177.788 175.800 -0.338 0.000 1.100 174 F CA 0.870 58.669 58.000 -0.335 0.000 1.226 174 F CB -1.924 36.996 39.000 -0.133 0.000 0.983 174 F HN 0.345 nan 8.300 nan 0.000 0.479 175 W N 1.093 121.823 121.300 -0.949 0.000 2.363 175 W HA -0.106 4.554 4.660 -0.000 0.000 0.296 175 W C 1.954 177.954 176.519 -0.866 0.000 1.212 175 W CA 0.708 57.542 57.345 -0.851 0.000 1.260 175 W CB -1.572 27.077 29.460 -1.351 0.000 1.131 175 W HN 0.244 nan 8.180 nan 0.000 0.530 176 L N 2.141 122.755 121.223 -1.016 0.000 2.093 176 L HA -0.119 4.221 4.340 0.000 0.000 0.208 176 L C 2.692 179.343 176.870 -0.366 0.000 1.085 176 L CA 2.031 56.431 54.840 -0.733 0.000 0.755 176 L CB -0.933 40.586 42.059 -0.901 0.000 0.904 176 L HN -0.196 nan 8.230 nan 0.000 0.435 177 K N -0.154 120.040 120.400 -0.344 0.000 2.026 177 K HA -0.205 4.115 4.320 0.000 0.000 0.208 177 K C 1.618 178.230 176.600 0.021 0.000 1.048 177 K CA 1.983 58.199 56.287 -0.118 0.000 0.929 177 K CB -0.428 32.007 32.500 -0.108 0.000 0.713 177 K HN 0.397 nan 8.250 nan 0.000 0.439 178 D N 0.464 120.879 120.400 0.025 0.000 2.144 178 D HA -0.151 4.489 4.640 0.000 0.000 0.199 178 D C 1.757 178.150 176.300 0.155 0.000 0.984 178 D CA 0.953 55.025 54.000 0.121 0.000 0.834 178 D CB -0.431 40.474 40.800 0.174 0.000 0.955 178 D HN 0.455 nan 8.370 nan 0.000 0.465 179 N N -0.982 117.794 118.700 0.126 0.000 2.166 179 N HA -0.214 4.526 4.740 0.000 0.000 0.186 179 N C 1.788 177.450 175.510 0.255 0.000 1.019 179 N CA 0.505 53.681 53.050 0.211 0.000 0.856 179 N CB -0.001 38.608 38.487 0.204 0.000 0.993 179 N HN 0.018 nan 8.380 nan 0.000 0.426 180 Y N 1.229 121.549 120.300 0.032 0.000 2.163 180 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 180 Y C 2.212 178.127 175.900 0.025 0.000 1.136 180 Y CA 0.778 58.888 58.100 0.016 0.000 1.147 180 Y CB -0.651 37.793 38.460 -0.027 0.000 0.987 180 Y HN -0.105 nan 8.280 nan 0.000 0.509 181 V N 0.887 120.884 119.914 0.138 0.000 2.332 181 V HA -0.350 3.770 4.120 0.000 0.000 0.248 181 V C 1.945 178.082 176.094 0.073 0.000 1.055 181 V CA 2.196 64.531 62.300 0.058 0.000 1.038 181 V CB -0.696 31.192 31.823 0.108 0.000 0.651 181 V HN 0.429 nan 8.190 nan 0.000 0.450 182 N N -0.290 118.487 118.700 0.128 0.000 2.520 182 N HA -0.091 4.649 4.740 0.000 0.000 0.185 182 N C 1.695 177.264 175.510 0.099 0.000 1.068 182 N CA 1.502 54.632 53.050 0.134 0.000 0.911 182 N CB -0.148 38.462 38.487 0.204 0.000 0.961 182 N HN 0.535 nan 8.380 nan 0.000 0.446 183 T N 0.480 115.075 114.554 0.069 0.000 2.980 183 T HA 0.153 4.503 4.350 0.000 0.000 0.239 183 T C 1.728 176.387 174.700 -0.068 0.000 1.011 183 T CA 0.372 62.486 62.100 0.022 0.000 1.171 183 T CB 0.214 69.115 68.868 0.055 0.000 0.873 183 T HN 0.333 nan 8.240 nan 0.000 0.431 184 I N -0.937 119.534 120.570 -0.165 0.000 4.025 184 I HA 0.618 4.788 4.170 0.000 0.000 0.336 184 I C 0.697 176.726 176.117 -0.146 0.000 1.390 184 I CA -0.475 60.699 61.300 -0.210 0.000 1.099 184 I CB -0.176 37.597 38.000 -0.379 0.000 1.049 184 I HN 0.297 nan 8.210 nan 0.000 0.394 185 G N 1.603 110.354 108.800 -0.080 0.000 2.692 185 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 185 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 185 G C 0.281 175.179 174.900 -0.004 0.000 1.243 185 G CA 0.105 45.196 45.100 -0.016 0.000 0.782 185 G HN 0.462 nan 8.290 nan 0.000 0.625 186 H N 1.503 120.561 119.070 -0.021 0.000 2.326 186 H HA -0.081 4.475 4.556 0.000 0.000 0.301 186 H C 2.636 177.958 175.328 -0.009 0.000 1.081 186 H CA 2.443 58.488 56.048 -0.006 0.000 1.334 186 H CB 0.180 29.948 29.762 0.010 0.000 1.385 186 H HN 0.528 nan 8.280 nan 0.000 0.504 187 R N 1.484 122.067 120.500 0.139 0.000 2.070 187 R HA -0.049 4.291 4.340 0.000 0.000 0.233 187 R C 2.448 178.740 176.300 -0.013 0.000 1.137 187 R CA 2.042 58.191 56.100 0.082 0.000 0.945 187 R CB -1.404 28.947 30.300 0.084 0.000 0.845 187 R HN 0.348 nan 8.270 nan 0.000 0.430 188 A N 0.448 123.248 122.820 -0.033 0.000 1.902 188 A HA -0.018 4.302 4.320 0.000 0.000 0.217 188 A C 2.420 179.955 177.584 -0.081 0.000 1.181 188 A CA 2.073 54.083 52.037 -0.045 0.000 0.623 188 A CB -1.083 17.868 19.000 -0.082 0.000 0.818 188 A HN 0.518 nan 8.150 nan 0.000 0.443 189 A N -0.584 122.133 122.820 -0.172 0.000 1.933 189 A HA -0.190 4.130 4.320 0.000 0.000 0.218 189 A C 2.000 179.546 177.584 -0.064 0.000 1.175 189 A CA 1.773 53.708 52.037 -0.170 0.000 0.628 189 A CB -0.536 18.354 19.000 -0.183 0.000 0.814 189 A HN 0.651 nan 8.150 nan 0.000 0.444 190 E N -0.783 119.326 120.200 -0.151 0.000 2.085 190 E HA -0.209 4.141 4.350 0.000 0.000 0.194 190 E C 2.390 178.972 176.600 -0.030 0.000 0.994 190 E CA 0.973 57.302 56.400 -0.119 0.000 0.801 190 E CB -0.089 29.530 29.700 -0.134 0.000 0.743 190 E HN 0.492 nan 8.360 nan 0.000 0.453 191 R N -0.191 120.304 120.500 -0.008 0.000 2.057 191 R HA -0.055 4.285 4.340 0.000 0.000 0.229 191 R C 2.269 178.585 176.300 0.027 0.000 1.136 191 R CA 1.075 57.182 56.100 0.011 0.000 0.952 191 R CB -0.306 30.006 30.300 0.021 0.000 0.848 191 R HN 0.150 nan 8.270 nan 0.000 0.430 192 A N 1.240 124.106 122.820 0.076 0.000 1.908 192 A HA -0.160 4.160 4.320 0.000 0.000 0.218 192 A C 2.284 179.945 177.584 0.129 0.000 1.181 192 A CA 1.246 53.361 52.037 0.130 0.000 0.627 192 A CB -0.619 18.582 19.000 0.334 0.000 0.818 192 A HN 0.298 nan 8.150 nan 0.000 0.445 193 L N -1.150 120.165 121.223 0.152 0.000 2.093 193 L HA -0.224 4.117 4.340 0.000 0.000 0.208 193 L C 2.925 179.797 176.870 0.003 0.000 1.085 193 L CA 1.471 56.355 54.840 0.072 0.000 0.755 193 L CB -0.450 41.645 42.059 0.059 0.000 0.904 193 L HN 0.498 nan 8.230 nan 0.000 0.435 194 Q N -0.328 119.473 119.800 0.001 0.000 2.083 194 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 194 Q C 2.123 178.111 176.000 -0.021 0.000 0.969 194 Q CA 1.151 56.946 55.803 -0.014 0.000 0.838 194 Q CB 0.041 28.772 28.738 -0.011 0.000 0.900 194 Q HN 0.502 nan 8.270 nan 0.000 0.436 195 L N -0.697 120.512 121.223 -0.023 0.000 2.591 195 L HA 0.154 4.494 4.340 0.000 0.000 0.228 195 L C 1.030 177.869 176.870 -0.053 0.000 1.133 195 L CA 0.222 55.038 54.840 -0.039 0.000 0.880 195 L CB -0.062 41.967 42.059 -0.050 0.000 1.033 195 L HN 0.356 nan 8.230 nan 0.000 0.450 196 G N 0.887 109.661 108.800 -0.044 0.000 2.283 196 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 196 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 196 G C 0.367 175.218 174.900 -0.083 0.000 1.029 196 G CA 0.472 45.540 45.100 -0.054 0.000 0.840 196 G HN 0.304 nan 8.290 nan 0.000 0.505 197 T N 0.143 114.621 114.554 -0.127 0.000 2.933 197 T HA 0.313 4.663 4.350 0.000 0.000 0.306 197 T C 0.751 175.260 174.700 -0.318 0.000 1.045 197 T CA 0.394 62.312 62.100 -0.302 0.000 1.143 197 T CB 0.889 69.424 68.868 -0.555 0.000 1.003 197 T HN 0.358 nan 8.240 nan 0.000 0.540 198 L N 4.166 125.207 121.223 -0.304 0.000 2.316 198 L HA 0.455 4.795 4.340 0.000 0.000 0.280 198 L C -0.660 176.118 176.870 -0.153 0.000 1.006 198 L CA -0.775 53.987 54.840 -0.129 0.000 0.836 198 L CB 0.699 42.737 42.059 -0.035 0.000 1.221 198 L HN 0.571 nan 8.230 nan 0.000 0.418 199 F N 4.639 124.618 119.950 0.048 0.000 2.410 199 F HA 0.418 4.945 4.527 0.000 0.000 0.348 199 F C -1.749 174.074 175.800 0.039 0.000 1.106 199 F CA -2.202 55.821 58.000 0.038 0.000 1.163 199 F CB 0.358 39.377 39.000 0.033 0.000 1.129 199 F HN 0.261 nan 8.300 nan 0.000 0.516 200 P HA 0.199 nan 4.420 nan 0.000 0.276 200 P C -2.317 175.062 177.300 0.132 0.000 1.261 200 P CA -1.533 61.651 63.100 0.141 0.000 0.800 200 P CB 0.722 32.476 31.700 0.090 0.000 1.066 201 P HA -0.326 nan 4.420 nan 0.000 0.216 201 P C 1.567 178.890 177.300 0.037 0.000 1.151 201 P CA 2.952 66.085 63.100 0.055 0.000 0.953 201 P CB -0.691 31.027 31.700 0.031 0.000 0.789 202 A N -0.945 121.895 122.820 0.034 0.000 1.917 202 A HA -0.284 4.036 4.320 0.000 0.000 0.219 202 A C 2.114 179.717 177.584 0.033 0.000 1.182 202 A CA 2.370 54.422 52.037 0.025 0.000 0.633 202 A CB -1.400 17.614 19.000 0.025 0.000 0.819 202 A HN 0.182 nan 8.150 nan 0.000 0.448 203 E N -0.048 120.200 120.200 0.081 0.000 2.072 203 E HA 0.021 4.371 4.350 0.000 0.000 0.191 203 E C 2.260 178.871 176.600 0.018 0.000 0.985 203 E CA 1.313 57.793 56.400 0.133 0.000 0.801 203 E CB -0.557 29.320 29.700 0.296 0.000 0.750 203 E HN 0.576 nan 8.360 nan 0.000 0.452 204 A N 0.609 123.431 122.820 0.003 0.000 1.933 204 A HA -0.155 4.165 4.320 0.000 0.000 0.218 204 A C 2.174 179.637 177.584 -0.201 0.000 1.175 204 A CA 1.309 53.225 52.037 -0.201 0.000 0.628 204 A CB -0.635 18.335 19.000 -0.050 0.000 0.814 204 A HN 0.268 nan 8.150 nan 0.000 0.444 205 L N -0.108 121.054 121.223 -0.102 0.000 2.027 205 L HA -0.106 4.234 4.340 0.000 0.000 0.206 205 L C 2.347 179.157 176.870 -0.100 0.000 1.074 205 L CA 2.582 57.366 54.840 -0.093 0.000 0.745 205 L CB -0.461 41.568 42.059 -0.049 0.000 0.898 205 L HN 0.451 nan 8.230 nan 0.000 0.433 206 K N -0.701 119.651 120.400 -0.079 0.000 2.063 206 K HA -0.161 4.159 4.320 0.000 0.000 0.208 206 K C 1.773 178.308 176.600 -0.108 0.000 1.048 206 K CA 1.996 58.243 56.287 -0.066 0.000 0.928 206 K CB -0.179 32.307 32.500 -0.024 0.000 0.713 206 K HN 0.434 nan 8.250 nan 0.000 0.442 207 V N -2.977 116.817 119.914 -0.200 0.000 3.461 207 V HA 0.259 4.379 4.120 0.000 0.000 0.267 207 V C 1.074 177.016 176.094 -0.253 0.000 1.186 207 V CA 0.828 62.969 62.300 -0.265 0.000 1.154 207 V CB -0.334 31.176 31.823 -0.521 0.000 0.802 207 V HN 0.475 nan 8.190 nan 0.000 0.474 208 G N 0.343 109.015 108.800 -0.214 0.000 2.141 208 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 208 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 208 G C 0.424 175.211 174.900 -0.189 0.000 0.982 208 G CA 0.454 45.453 45.100 -0.169 0.000 0.662 208 G HN 0.620 nan 8.290 nan 0.000 0.527 209 L N 0.573 121.641 121.223 -0.260 0.000 2.093 209 L HA 0.391 4.731 4.340 0.000 0.000 0.208 209 L C 1.586 178.370 176.870 -0.143 0.000 1.085 209 L CA 2.235 56.952 54.840 -0.205 0.000 0.755 209 L CB -0.123 41.766 42.059 -0.284 0.000 0.904 209 L HN 0.882 nan 8.230 nan 0.000 0.435 210 V N -4.396 115.420 119.914 -0.163 0.000 2.919 210 V HA 0.489 4.609 4.120 0.000 0.000 0.316 210 V C 0.280 176.251 176.094 -0.204 0.000 1.077 210 V CA -0.704 61.496 62.300 -0.168 0.000 0.977 210 V CB 1.596 33.342 31.823 -0.128 0.000 1.039 210 V HN 0.063 nan 8.190 nan 0.000 0.441 211 D N 0.732 120.941 120.400 -0.317 0.000 2.366 211 D HA 0.210 4.850 4.640 0.000 0.000 0.205 211 D C 0.340 176.505 176.300 -0.224 0.000 1.022 211 D CA 0.848 54.627 54.000 -0.368 0.000 0.868 211 D CB 1.273 41.566 40.800 -0.846 0.000 0.953 211 D HN 0.845 nan 8.370 nan 0.000 0.514 212 E N -0.085 120.015 120.200 -0.166 0.000 2.375 212 E HA 0.364 4.714 4.350 0.000 0.000 0.280 212 E C -1.926 174.667 176.600 -0.011 0.000 0.972 212 E CA -0.533 55.849 56.400 -0.030 0.000 0.782 212 E CB 2.571 32.319 29.700 0.081 0.000 1.229 212 E HN -0.312 nan 8.360 nan 0.000 0.439 213 V N 3.856 123.776 119.914 0.012 0.000 2.525 213 V HA 0.564 4.684 4.120 0.000 0.000 0.299 213 V C -0.458 175.654 176.094 0.029 0.000 1.034 213 V CA -0.574 61.736 62.300 0.017 0.000 0.863 213 V CB 1.379 33.207 31.823 0.007 0.000 0.999 213 V HN 0.549 nan 8.190 nan 0.000 0.423 214 V N 3.393 123.330 119.914 0.038 0.000 3.102 214 V HA 0.807 4.927 4.120 0.000 0.000 0.312 214 V C -2.720 173.391 176.094 0.028 0.000 1.135 214 V CA -2.801 59.521 62.300 0.036 0.000 1.022 214 V CB 2.348 34.202 31.823 0.051 0.000 1.056 214 V HN 0.620 nan 8.190 nan 0.000 0.436 215 P HA 0.103 nan 4.420 nan 0.000 0.268 215 P C 0.692 178.001 177.300 0.016 0.000 1.205 215 P CA 0.392 63.495 63.100 0.006 0.000 0.771 215 P CB 0.999 32.700 31.700 0.002 0.000 0.858 216 E N 2.193 122.398 120.200 0.008 0.000 2.113 216 E HA -0.299 4.051 4.350 0.000 0.000 0.210 216 E C 1.329 177.935 176.600 0.011 0.000 1.040 216 E CA 2.147 58.566 56.400 0.032 0.000 0.847 216 E CB -0.127 29.588 29.700 0.024 0.000 0.755 216 E HN 0.589 nan 8.360 nan 0.000 0.459 217 D N -0.498 119.897 120.400 -0.009 0.000 2.351 217 D HA -0.194 4.446 4.640 0.000 0.000 0.216 217 D C 1.303 177.590 176.300 -0.023 0.000 0.968 217 D CA 0.899 54.879 54.000 -0.033 0.000 0.899 217 D CB -0.176 40.610 40.800 -0.023 0.000 0.907 217 D HN 0.369 nan 8.370 nan 0.000 0.514 218 Q N -0.073 119.732 119.800 0.009 0.000 2.319 218 Q HA 0.103 4.443 4.340 0.000 0.000 0.209 218 Q C 2.272 178.312 176.000 0.068 0.000 0.884 218 Q CA -0.188 55.634 55.803 0.031 0.000 0.938 218 Q CB 0.882 29.639 28.738 0.031 0.000 1.098 218 Q HN 0.091 nan 8.270 nan 0.000 0.517 219 V N 0.838 120.805 119.914 0.089 0.000 2.250 219 V HA -0.364 3.756 4.120 0.000 0.000 0.250 219 V C 1.868 178.112 176.094 0.249 0.000 1.060 219 V CA 2.229 64.631 62.300 0.169 0.000 1.030 219 V CB -0.684 31.274 31.823 0.225 0.000 0.643 219 V HN 0.527 nan 8.190 nan 0.000 0.445 220 H N 0.237 119.334 119.070 0.045 0.000 2.357 220 H HA -0.111 4.445 4.556 0.000 0.000 0.301 220 H C 2.541 177.875 175.328 0.011 0.000 1.082 220 H CA 1.373 57.438 56.048 0.028 0.000 1.342 220 H CB -0.041 29.736 29.762 0.025 0.000 1.389 220 H HN 0.616 nan 8.280 nan 0.000 0.511 221 S N 1.024 116.811 115.700 0.144 0.000 2.383 221 S HA -0.155 4.315 4.470 0.000 0.000 0.227 221 S C 2.044 176.672 174.600 0.046 0.000 1.026 221 S CA 1.250 59.493 58.200 0.070 0.000 0.981 221 S CB -0.070 63.159 63.200 0.049 0.000 0.818 221 S HN 0.138 nan 8.310 nan 0.000 0.472 222 K N 2.383 122.820 120.400 0.062 0.000 2.097 222 K HA 0.236 4.556 4.320 0.000 0.000 0.205 222 K C 2.183 178.800 176.600 0.029 0.000 1.050 222 K CA 1.280 57.598 56.287 0.051 0.000 0.938 222 K CB -1.111 31.436 32.500 0.079 0.000 0.718 222 K HN 0.399 nan 8.250 nan 0.000 0.442 223 A N 0.858 123.701 122.820 0.038 0.000 1.940 223 A HA -0.187 4.133 4.320 0.000 0.000 0.219 223 A C 2.112 179.648 177.584 -0.080 0.000 1.176 223 A CA 1.712 53.743 52.037 -0.011 0.000 0.631 223 A CB -0.446 18.546 19.000 -0.015 0.000 0.814 223 A HN 0.330 nan 8.150 nan 0.000 0.446 224 R N -0.357 120.108 120.500 -0.059 0.000 2.075 224 R HA -0.053 4.287 4.340 0.000 0.000 0.232 224 R C 2.549 178.787 176.300 -0.104 0.000 1.126 224 R CA 1.423 57.467 56.100 -0.093 0.000 0.963 224 R CB -0.394 29.878 30.300 -0.046 0.000 0.858 224 R HN 0.532 nan 8.270 nan 0.000 0.435 225 S N 0.656 116.320 115.700 -0.060 0.000 2.351 225 S HA -0.135 4.335 4.470 0.000 0.000 0.220 225 S C 2.194 176.746 174.600 -0.080 0.000 1.035 225 S CA 1.549 59.717 58.200 -0.052 0.000 1.031 225 S CB -0.381 62.806 63.200 -0.022 0.000 0.928 225 S HN 0.059 nan 8.310 nan 0.000 0.433 226 V N 1.994 121.848 119.914 -0.099 0.000 2.282 226 V HA -0.254 3.866 4.120 0.000 0.000 0.249 226 V C 2.385 178.425 176.094 -0.089 0.000 1.057 226 V CA 2.209 64.426 62.300 -0.138 0.000 1.032 226 V CB -0.720 30.902 31.823 -0.335 0.000 0.645 226 V HN 0.396 nan 8.190 nan 0.000 0.447 227 M N 0.944 120.410 119.600 -0.223 0.000 2.082 227 M HA -0.173 4.307 4.480 0.000 0.000 0.258 227 M C 2.088 178.096 176.300 -0.486 0.000 1.069 227 M CA 2.281 57.342 55.300 -0.399 0.000 1.102 227 M CB -0.886 31.412 32.600 -0.503 0.000 1.336 227 M HN 0.284 nan 8.290 nan 0.000 0.404 228 A N -0.263 122.360 122.820 -0.328 0.000 1.917 228 A HA -0.253 4.067 4.320 0.000 0.000 0.219 228 A C 2.174 179.743 177.584 -0.024 0.000 1.182 228 A CA 2.254 54.182 52.037 -0.182 0.000 0.633 228 A CB -0.741 18.213 19.000 -0.077 0.000 0.819 228 A HN 0.639 nan 8.150 nan 0.000 0.448 229 K N -1.686 118.708 120.400 -0.011 0.000 2.026 229 K HA -0.201 4.119 4.320 0.000 0.000 0.208 229 K C 1.747 178.367 176.600 0.033 0.000 1.048 229 K CA 1.618 57.906 56.287 0.001 0.000 0.929 229 K CB -0.313 32.160 32.500 -0.046 0.000 0.713 229 K HN 0.669 nan 8.250 nan 0.000 0.439 230 W N 0.207 121.455 121.300 -0.086 0.000 2.364 230 W HA -0.114 4.546 4.660 0.000 0.000 0.281 230 W C 1.711 178.351 176.519 0.202 0.000 1.219 230 W CA 0.601 57.953 57.345 0.011 0.000 1.220 230 W CB -0.332 29.114 29.460 -0.024 0.000 1.127 230 W HN 0.000 nan 8.180 nan 0.000 0.556 231 F N 0.140 120.180 119.950 0.150 0.000 2.502 231 F HA -0.098 4.429 4.527 0.000 0.000 0.298 231 F C 2.480 178.298 175.800 0.031 0.000 1.111 231 F CA 1.324 59.372 58.000 0.080 0.000 1.445 231 F CB -1.731 37.304 39.000 0.058 0.000 1.081 231 F HN -0.091 nan 8.300 nan 0.000 0.558 232 T N -2.019 112.645 114.554 0.184 0.000 3.118 232 T HA 0.035 4.385 4.350 0.000 0.000 0.260 232 T C 0.799 175.513 174.700 0.024 0.000 1.139 232 T CA 0.310 62.453 62.100 0.071 0.000 1.085 232 T CB -0.439 68.440 68.868 0.019 0.000 0.934 232 T HN -0.156 nan 8.240 nan 0.000 0.518 233 I N 3.780 124.368 120.570 0.030 0.000 2.342 233 I HA 0.333 4.503 4.170 0.000 0.000 0.291 233 I C -2.261 173.854 176.117 -0.003 0.000 1.010 233 I CA -3.509 57.778 61.300 -0.022 0.000 1.308 233 I CB 0.675 38.638 38.000 -0.062 0.000 1.400 233 I HN 0.023 nan 8.210 nan 0.000 0.488 234 P HA 0.012 nan 4.420 nan 0.000 0.258 234 P C 0.180 177.459 177.300 -0.035 0.000 1.187 234 P CA 0.149 63.247 63.100 -0.003 0.000 0.767 234 P CB 0.909 32.612 31.700 0.005 0.000 0.770 235 D N 2.326 122.743 120.400 0.028 0.000 2.154 235 D HA -0.247 4.393 4.640 0.000 0.000 0.190 235 D C 1.812 178.128 176.300 0.026 0.000 1.003 235 D CA 2.155 56.171 54.000 0.027 0.000 0.849 235 D CB -0.733 40.079 40.800 0.019 0.000 0.942 235 D HN 0.705 nan 8.370 nan 0.000 0.446 236 H N -0.798 118.265 119.070 -0.012 0.000 2.319 236 H HA -0.058 4.498 4.556 0.000 0.000 0.299 236 H C 2.026 177.352 175.328 -0.004 0.000 1.092 236 H CA 2.189 58.231 56.048 -0.010 0.000 1.302 236 H CB -0.557 29.197 29.762 -0.014 0.000 1.373 236 H HN 0.132 nan 8.280 nan 0.000 0.497 237 S N 0.518 115.748 115.700 -0.783 0.000 2.406 237 S HA -0.168 4.302 4.470 0.000 0.000 0.228 237 S C 2.228 176.710 174.600 -0.197 0.000 1.020 237 S CA 0.751 58.675 58.200 -0.459 0.000 0.965 237 S CB -0.293 62.600 63.200 -0.510 0.000 0.798 237 S HN 0.561 nan 8.310 nan 0.000 0.488 238 R N 1.306 121.718 120.500 -0.146 0.000 2.066 238 R HA -0.066 4.274 4.340 0.000 0.000 0.232 238 R C 2.496 178.797 176.300 0.001 0.000 1.131 238 R CA 1.641 57.719 56.100 -0.036 0.000 0.955 238 R CB -0.370 29.951 30.300 0.035 0.000 0.851 238 R HN 0.547 nan 8.270 nan 0.000 0.432 239 Q N 0.259 120.056 119.800 -0.004 0.000 2.124 239 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 239 Q C 2.262 178.256 176.000 -0.009 0.000 0.977 239 Q CA 1.463 57.269 55.803 0.005 0.000 0.850 239 Q CB -0.027 28.719 28.738 0.013 0.000 0.901 239 Q HN 0.395 nan 8.270 nan 0.000 0.429 240 L N -0.144 121.069 121.223 -0.017 0.000 2.093 240 L HA -0.149 4.191 4.340 0.000 0.000 0.208 240 L C 2.351 179.211 176.870 -0.016 0.000 1.085 240 L CA 1.044 55.877 54.840 -0.012 0.000 0.755 240 L CB -0.454 41.601 42.059 -0.008 0.000 0.904 240 L HN 0.252 nan 8.230 nan 0.000 0.435 241 T N -0.492 114.048 114.554 -0.024 0.000 2.674 241 T HA -0.246 4.104 4.350 0.000 0.000 0.265 241 T C 1.891 176.588 174.700 -0.006 0.000 1.039 241 T CA 1.573 63.663 62.100 -0.016 0.000 1.150 241 T CB -0.092 68.763 68.868 -0.022 0.000 0.864 241 T HN 0.229 nan 8.240 nan 0.000 0.427 242 K N 0.840 121.240 120.400 -0.000 0.000 2.009 242 K HA -0.149 4.171 4.320 0.000 0.000 0.210 242 K C 2.655 179.221 176.600 -0.058 0.000 1.049 242 K CA 1.763 58.040 56.287 -0.017 0.000 0.929 242 K CB -0.457 32.037 32.500 -0.009 0.000 0.714 242 K HN 0.213 nan 8.250 nan 0.000 0.440 243 S N 0.617 116.288 115.700 -0.049 0.000 2.374 243 S HA -0.247 4.223 4.470 0.000 0.000 0.227 243 S C 2.021 176.602 174.600 -0.031 0.000 1.037 243 S CA 1.847 60.016 58.200 -0.052 0.000 1.024 243 S CB -0.329 62.853 63.200 -0.031 0.000 0.861 243 S HN 0.514 nan 8.310 nan 0.000 0.456 244 M N 0.101 119.692 119.600 -0.014 0.000 2.159 244 M HA -0.090 4.390 4.480 0.000 0.000 0.263 244 M C 1.806 178.113 176.300 0.011 0.000 1.063 244 M CA 1.646 56.948 55.300 0.002 0.000 1.110 244 M CB -0.205 32.398 32.600 0.004 0.000 1.374 244 M HN 0.322 nan 8.290 nan 0.000 0.411 245 M N -0.088 119.513 119.600 0.001 0.000 2.229 245 M HA -0.094 4.386 4.480 0.000 0.000 0.264 245 M C 1.813 178.130 176.300 0.028 0.000 1.063 245 M CA 1.671 56.981 55.300 0.017 0.000 1.114 245 M CB -0.988 31.617 32.600 0.008 0.000 1.387 245 M HN 0.377 nan 8.290 nan 0.000 0.420 246 R N -0.932 119.553 120.500 -0.025 0.000 2.335 246 R HA 0.105 4.445 4.340 0.000 0.000 0.210 246 R C 1.989 178.352 176.300 0.104 0.000 0.892 246 R CA -0.235 55.866 56.100 0.001 0.000 1.048 246 R CB 0.344 30.412 30.300 -0.386 0.000 1.067 246 R HN 0.093 nan 8.270 nan 0.000 0.524 247 K N 1.503 121.937 120.400 0.056 0.000 2.044 247 K HA -0.119 4.201 4.320 0.000 0.000 0.210 247 K C 2.021 178.696 176.600 0.125 0.000 1.049 247 K CA 1.830 58.162 56.287 0.074 0.000 0.927 247 K CB -0.432 32.095 32.500 0.044 0.000 0.713 247 K HN 0.162 nan 8.250 nan 0.000 0.443 248 A N 0.884 123.781 122.820 0.128 0.000 1.873 248 A HA -0.203 4.117 4.320 0.000 0.000 0.218 248 A C 2.433 180.140 177.584 0.205 0.000 1.193 248 A CA 2.688 54.810 52.037 0.143 0.000 0.629 248 A CB -1.198 17.878 19.000 0.126 0.000 0.826 248 A HN 0.383 nan 8.150 nan 0.000 0.447 249 T N 0.209 114.926 114.554 0.272 0.000 2.684 249 T HA -0.062 4.288 4.350 0.000 0.000 0.267 249 T C 2.217 177.170 174.700 0.421 0.000 1.036 249 T CA 1.911 64.229 62.100 0.364 0.000 1.148 249 T CB -0.528 68.626 68.868 0.476 0.000 0.863 249 T HN 0.635 nan 8.240 nan 0.000 0.436 250 A N 1.848 124.903 122.820 0.391 0.000 1.873 250 A HA -0.130 4.190 4.320 0.000 0.000 0.215 250 A C 2.123 179.847 177.584 0.232 0.000 1.186 250 A CA 1.709 53.931 52.037 0.308 0.000 0.616 250 A CB -0.752 18.339 19.000 0.152 0.000 0.823 250 A HN 0.330 nan 8.150 nan 0.000 0.442 251 D N -0.262 120.245 120.400 0.179 0.000 2.182 251 D HA -0.169 4.471 4.640 0.000 0.000 0.201 251 D C 1.719 178.121 176.300 0.168 0.000 0.986 251 D CA 1.054 55.137 54.000 0.139 0.000 0.847 251 D CB -0.508 40.356 40.800 0.107 0.000 0.942 251 D HN 0.636 nan 8.370 nan 0.000 0.467 252 N N -0.071 118.763 118.700 0.223 0.000 2.289 252 N HA -0.148 4.592 4.740 0.000 0.000 0.184 252 N C 1.736 177.459 175.510 0.355 0.000 1.016 252 N CA 0.396 53.596 53.050 0.250 0.000 0.872 252 N CB 0.089 38.749 38.487 0.289 0.000 0.973 252 N HN 0.102 nan 8.380 nan 0.000 0.433 253 L N 0.890 122.331 121.223 0.365 0.000 2.145 253 L HA 0.158 4.498 4.340 0.000 0.000 0.201 253 L C 1.934 178.911 176.870 0.178 0.000 1.075 253 L CA 1.012 56.045 54.840 0.322 0.000 0.773 253 L CB -0.504 41.552 42.059 -0.005 0.000 0.936 253 L HN 0.074 nan 8.230 nan 0.000 0.451 254 I N 0.772 121.413 120.570 0.118 0.000 2.248 254 I HA -0.332 3.838 4.170 0.000 0.000 0.248 254 I C 2.350 178.516 176.117 0.082 0.000 1.107 254 I CA 1.908 63.250 61.300 0.069 0.000 1.373 254 I CB -0.542 37.489 38.000 0.052 0.000 1.055 254 I HN 0.406 nan 8.210 nan 0.000 0.418 255 K N 1.719 122.180 120.400 0.101 0.000 2.439 255 K HA -0.143 4.177 4.320 0.000 0.000 0.197 255 K C 1.192 177.846 176.600 0.090 0.000 1.041 255 K CA 0.978 57.315 56.287 0.083 0.000 0.970 255 K CB -0.113 32.432 32.500 0.075 0.000 0.773 255 K HN 0.555 nan 8.250 nan 0.000 0.479 256 Q N -0.059 119.819 119.800 0.130 0.000 2.063 256 Q HA 0.255 4.595 4.340 0.000 0.000 0.245 256 Q C 1.060 177.173 176.000 0.189 0.000 0.828 256 Q CA -0.535 55.352 55.803 0.140 0.000 1.089 256 Q CB 0.552 29.366 28.738 0.126 0.000 1.232 256 Q HN 0.111 nan 8.270 nan 0.000 0.445 257 R N 1.271 121.861 120.500 0.150 0.000 2.096 257 R HA -0.171 4.169 4.340 0.000 0.000 0.240 257 R C 1.608 178.007 176.300 0.164 0.000 1.139 257 R CA 1.922 58.105 56.100 0.138 0.000 0.952 257 R CB 0.214 30.549 30.300 0.058 0.000 0.854 257 R HN 0.239 nan 8.270 nan 0.000 0.436 258 E N 0.006 120.285 120.200 0.131 0.000 2.110 258 E HA -0.163 4.187 4.350 0.000 0.000 0.193 258 E C 1.777 178.470 176.600 0.154 0.000 0.988 258 E CA 1.363 57.842 56.400 0.132 0.000 0.804 258 E CB -0.194 29.564 29.700 0.097 0.000 0.745 258 E HN 0.463 nan 8.360 nan 0.000 0.458 259 A N 0.963 123.873 122.820 0.150 0.000 1.930 259 A HA -0.198 4.122 4.320 0.000 0.000 0.217 259 A C 1.999 179.702 177.584 0.199 0.000 1.175 259 A CA 1.844 53.967 52.037 0.144 0.000 0.627 259 A CB -0.458 18.611 19.000 0.114 0.000 0.815 259 A HN 0.199 nan 8.150 nan 0.000 0.443 260 D N -0.198 120.378 120.400 0.293 0.000 2.144 260 D HA -0.087 4.553 4.640 0.000 0.000 0.200 260 D C 1.705 178.215 176.300 0.350 0.000 0.978 260 D CA 1.157 55.402 54.000 0.408 0.000 0.833 260 D CB -0.185 40.967 40.800 0.587 0.000 0.961 260 D HN 0.479 nan 8.370 nan 0.000 0.470 261 I N 0.079 120.866 120.570 0.361 0.000 2.252 261 I HA -0.239 3.931 4.170 0.000 0.000 0.245 261 I C 2.428 178.693 176.117 0.247 0.000 1.102 261 I CA 0.918 62.445 61.300 0.379 0.000 1.385 261 I CB -0.265 37.930 38.000 0.326 0.000 1.064 261 I HN 0.102 nan 8.210 nan 0.000 0.414 262 Q N 0.497 120.406 119.800 0.183 0.000 2.084 262 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 262 Q C 1.998 178.047 176.000 0.082 0.000 0.978 262 Q CA 1.488 57.367 55.803 0.127 0.000 0.844 262 Q CB -0.126 28.673 28.738 0.101 0.000 0.898 262 Q HN 0.493 nan 8.270 nan 0.000 0.426 263 N N 0.316 119.061 118.700 0.076 0.000 2.142 263 N HA -0.154 4.586 4.740 0.000 0.000 0.186 263 N C 1.395 176.870 175.510 -0.059 0.000 1.023 263 N CA 0.956 54.019 53.050 0.021 0.000 0.852 263 N CB -0.429 38.080 38.487 0.037 0.000 0.998 263 N HN 0.226 nan 8.380 nan 0.000 0.424 264 F N 1.774 121.537 119.950 -0.312 0.000 2.134 264 F HA -0.153 4.374 4.527 0.000 0.000 0.299 264 F C 2.110 177.749 175.800 -0.269 0.000 1.097 264 F CA 1.279 58.943 58.000 -0.559 0.000 1.264 264 F CB -0.580 37.644 39.000 -1.292 0.000 1.001 264 F HN -0.083 nan 8.300 nan 0.000 0.479 265 T N -0.160 114.299 114.554 -0.158 0.000 2.746 265 T HA -0.182 4.168 4.350 0.000 0.000 0.267 265 T C 2.150 176.733 174.700 -0.195 0.000 1.039 265 T CA 1.689 63.700 62.100 -0.148 0.000 1.142 265 T CB -0.492 68.460 68.868 0.140 0.000 0.866 265 T HN 0.285 nan 8.240 nan 0.000 0.444 266 S N 1.160 116.800 115.700 -0.100 0.000 2.344 266 S HA -0.063 4.407 4.470 0.000 0.000 0.217 266 S C 1.664 176.186 174.600 -0.130 0.000 1.033 266 S CA 1.213 59.366 58.200 -0.078 0.000 1.017 266 S CB -0.647 62.539 63.200 -0.023 0.000 0.941 266 S HN 0.524 nan 8.310 nan 0.000 0.430 267 F N 1.900 121.674 119.950 -0.293 0.000 2.091 267 F HA -0.165 4.362 4.527 0.000 0.000 0.299 267 F C 1.953 177.502 175.800 -0.418 0.000 1.103 267 F CA 1.210 59.021 58.000 -0.314 0.000 1.228 267 F CB -0.445 38.373 39.000 -0.304 0.000 0.984 267 F HN 0.141 nan 8.300 nan 0.000 0.477 268 I N -0.228 120.107 120.570 -0.392 0.000 2.546 268 I HA -0.182 3.988 4.170 0.000 0.000 0.255 268 I C 2.214 177.974 176.117 -0.595 0.000 1.163 268 I CA 1.355 62.266 61.300 -0.649 0.000 1.457 268 I CB -0.584 36.653 38.000 -1.270 0.000 1.092 268 I HN 0.087 nan 8.210 nan 0.000 0.434 269 S N 0.214 115.641 115.700 -0.456 0.000 2.489 269 S HA 0.093 4.563 4.470 0.000 0.000 0.228 269 S C 0.929 175.398 174.600 -0.219 0.000 0.995 269 S CA -0.058 57.994 58.200 -0.246 0.000 0.934 269 S CB -0.304 62.840 63.200 -0.093 0.000 0.771 269 S HN 0.322 nan 8.310 nan 0.000 0.522 270 R N 2.299 122.628 120.500 -0.285 0.000 2.538 270 R HA 0.000 4.340 4.340 0.000 0.000 0.282 270 R C 0.415 176.575 176.300 -0.233 0.000 1.009 270 R CA 0.081 56.030 56.100 -0.252 0.000 1.063 270 R CB 0.225 30.331 30.300 -0.323 0.000 0.945 270 R HN 0.292 nan 8.270 nan 0.000 0.414 271 D N 1.301 121.600 120.400 -0.168 0.000 2.149 271 D HA -0.177 4.463 4.640 0.000 0.000 0.198 271 D C 1.762 177.978 176.300 -0.141 0.000 0.990 271 D CA 2.045 55.959 54.000 -0.142 0.000 0.839 271 D CB -0.069 40.671 40.800 -0.100 0.000 0.948 271 D HN 0.554 nan 8.370 nan 0.000 0.460 272 S N 0.535 116.145 115.700 -0.149 0.000 2.383 272 S HA -0.082 4.388 4.470 0.000 0.000 0.227 272 S C 2.213 176.712 174.600 -0.168 0.000 1.026 272 S CA 0.478 58.597 58.200 -0.135 0.000 0.981 272 S CB -0.491 62.630 63.200 -0.132 0.000 0.818 272 S HN 0.261 nan 8.310 nan 0.000 0.472 273 I N 0.881 121.293 120.570 -0.264 0.000 2.584 273 I HA -0.024 4.146 4.170 0.000 0.000 0.255 273 I C 2.893 178.874 176.117 -0.227 0.000 1.145 273 I CA 0.916 62.022 61.300 -0.323 0.000 1.462 273 I CB -0.316 37.303 38.000 -0.634 0.000 1.102 273 I HN 0.322 nan 8.210 nan 0.000 0.433 274 Q N 1.414 121.073 119.800 -0.236 0.000 2.119 274 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 274 Q C 2.133 178.061 176.000 -0.121 0.000 0.972 274 Q CA 1.574 57.233 55.803 -0.240 0.000 0.847 274 Q CB 0.070 28.629 28.738 -0.299 0.000 0.903 274 Q HN 0.141 nan 8.270 nan 0.000 0.433 275 K N 0.014 120.374 120.400 -0.066 0.000 1.978 275 K HA -0.103 4.217 4.320 0.000 0.000 0.214 275 K C 2.145 178.816 176.600 0.118 0.000 1.049 275 K CA 1.688 58.004 56.287 0.047 0.000 0.939 275 K CB -1.016 31.489 32.500 0.009 0.000 0.721 275 K HN 0.429 nan 8.250 nan 0.000 0.441 276 S N 1.025 116.755 115.700 0.049 0.000 2.493 276 S HA -0.132 4.338 4.470 0.000 0.000 0.243 276 S C 1.838 176.532 174.600 0.157 0.000 0.991 276 S CA 0.829 59.073 58.200 0.074 0.000 0.957 276 S CB -0.234 62.973 63.200 0.013 0.000 0.756 276 S HN 0.191 nan 8.310 nan 0.000 0.521 277 L N 0.429 121.764 121.223 0.187 0.000 2.492 277 L HA 0.237 4.577 4.340 0.000 0.000 0.223 277 L C 2.192 179.352 176.870 0.484 0.000 1.132 277 L CA 1.171 56.195 54.840 0.307 0.000 0.850 277 L CB -0.414 41.790 42.059 0.243 0.000 0.966 277 L HN 0.557 nan 8.230 nan 0.000 0.454 278 H N -1.956 117.317 119.070 0.338 0.000 2.388 278 H HA 0.047 4.603 4.556 0.000 0.000 0.304 278 H C 2.012 177.409 175.328 0.115 0.000 1.049 278 H CA 0.994 57.209 56.048 0.277 0.000 1.371 278 H CB 0.582 30.561 29.762 0.362 0.000 1.436 278 H HN 0.174 nan 8.280 nan 0.000 0.544 279 V N 1.005 120.951 119.914 0.054 0.000 2.594 279 V HA -0.271 3.849 4.120 0.000 0.000 0.253 279 V C 2.176 178.277 176.094 0.010 0.000 1.069 279 V CA 2.193 64.455 62.300 -0.064 0.000 1.082 279 V CB -1.111 nan 31.823 nan 0.000 0.680 279 V HN 0.491 nan 8.190 nan 0.000 0.469 280 Y N -0.249 120.056 120.300 0.009 0.000 2.286 280 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 280 Y C 2.037 177.944 175.900 0.012 0.000 1.124 280 Y CA 1.370 59.480 58.100 0.016 0.000 1.178 280 Y CB 0.030 38.515 38.460 0.043 0.000 1.010 280 Y HN 0.280 nan 8.280 nan 0.000 0.536 281 L N -0.082 121.036 121.223 -0.173 0.000 2.072 281 L HA -0.132 4.208 4.340 0.000 0.000 0.205 281 L C 2.449 179.184 176.870 -0.224 0.000 1.079 281 L CA 1.192 55.881 54.840 -0.251 0.000 0.752 281 L CB -0.482 41.543 42.059 -0.057 0.000 0.906 281 L HN 0.140 nan 8.230 nan 0.000 0.436 282 E N 0.703 120.795 120.200 -0.179 0.000 2.077 282 E HA -0.214 4.136 4.350 0.000 0.000 0.193 282 E C 2.014 178.516 176.600 -0.163 0.000 0.989 282 E CA 1.139 57.431 56.400 -0.179 0.000 0.800 282 E CB -0.205 29.334 29.700 -0.267 0.000 0.746 282 E HN 0.427 nan 8.360 nan 0.000 0.452 283 K N 0.274 120.570 120.400 -0.173 0.000 2.519 283 K HA -0.032 4.288 4.320 0.000 0.000 0.196 283 K C 0.636 177.137 176.600 -0.165 0.000 1.041 283 K CA 0.245 56.449 56.287 -0.138 0.000 0.954 283 K CB 0.149 32.590 32.500 -0.099 0.000 0.774 283 K HN 0.003 nan 8.250 nan 0.000 0.480 284 L N 1.868 122.952 121.223 -0.232 0.000 2.865 284 L HA 0.203 4.543 4.340 0.000 0.000 0.233 284 L C -0.362 176.428 176.870 -0.132 0.000 1.320 284 L CA 0.618 55.330 54.840 -0.213 0.000 1.225 284 L CB -0.702 41.166 42.059 -0.319 0.000 1.542 284 L HN 0.107 nan 8.230 nan 0.000 0.432 285 K N 0.000 120.341 120.400 -0.098 0.000 2.780 285 K HA 0.000 4.320 4.320 0.000 0.000 0.191 285 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 285 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 285 K HN 0.000 nan 8.250 nan 0.000 0.543