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 2eb5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIXX DATA SEQUENCE XXXXPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 F N 2.523 122.476 119.950 0.005 0.000 2.450 2 F HA 0.287 4.814 4.527 0.000 0.000 0.339 2 F C 0.996 176.656 175.800 -0.233 0.000 1.146 2 F CA -0.672 57.244 58.000 -0.140 0.000 1.267 2 F CB 0.055 38.869 39.000 -0.310 0.000 1.178 2 F HN 0.615 nan 8.300 nan 0.000 0.585 3 D N 1.788 122.205 120.400 0.029 0.000 2.382 3 D HA -0.001 4.639 4.640 0.000 0.000 0.240 3 D C 0.436 176.627 176.300 -0.183 0.000 1.146 3 D CA -0.282 53.708 54.000 -0.016 0.000 0.897 3 D CB 0.916 41.755 40.800 0.064 0.000 1.197 3 D HN 0.568 nan 8.370 nan 0.000 0.432 4 K N 0.366 120.752 120.400 -0.025 0.000 2.152 4 K HA -0.252 4.068 4.320 0.000 0.000 0.206 4 K C 2.055 178.694 176.600 0.063 0.000 1.048 4 K CA 1.794 58.125 56.287 0.074 0.000 0.933 4 K CB -0.554 32.045 32.500 0.165 0.000 0.721 4 K HN 0.676 nan 8.250 nan 0.000 0.447 5 H N -0.156 118.886 119.070 -0.048 0.000 2.495 5 H HA 0.058 4.614 4.556 0.000 0.000 0.287 5 H C 1.581 176.873 175.328 -0.060 0.000 1.033 5 H CA 1.367 57.399 56.048 -0.028 0.000 1.307 5 H CB 0.078 29.829 29.762 -0.018 0.000 1.401 5 H HN -0.082 nan 8.280 nan 0.000 0.555 6 T N 0.100 114.437 114.554 -0.362 0.000 2.812 6 T HA -0.122 4.228 4.350 0.000 0.000 0.264 6 T C 1.386 175.931 174.700 -0.257 0.000 1.042 6 T CA 1.610 63.454 62.100 -0.426 0.000 1.140 6 T CB -0.416 68.207 68.868 -0.409 0.000 0.870 6 T HN 0.652 nan 8.240 nan 0.000 0.445 7 H N 0.793 119.841 119.070 -0.036 0.000 2.319 7 H HA -0.095 4.461 4.556 0.000 0.000 0.297 7 H C 2.588 177.885 175.328 -0.052 0.000 1.097 7 H CA 1.515 57.555 56.048 -0.013 0.000 1.285 7 H CB -0.296 29.492 29.762 0.043 0.000 1.368 7 H HN 0.240 nan 8.280 nan 0.000 0.495 8 T N 1.014 115.609 114.554 0.068 0.000 2.746 8 T HA -0.124 4.226 4.350 0.000 0.000 0.267 8 T C 2.155 176.829 174.700 -0.043 0.000 1.039 8 T CA 1.070 63.188 62.100 0.029 0.000 1.142 8 T CB -0.246 68.647 68.868 0.043 0.000 0.866 8 T HN 0.204 nan 8.240 nan 0.000 0.444 9 L N 0.160 121.307 121.223 -0.127 0.000 2.056 9 L HA -0.023 4.317 4.340 0.000 0.000 0.207 9 L C 2.452 179.251 176.870 -0.118 0.000 1.078 9 L CA 1.167 55.925 54.840 -0.138 0.000 0.749 9 L CB -0.629 41.302 42.059 -0.213 0.000 0.901 9 L HN 0.254 nan 8.230 nan 0.000 0.433 10 I N 0.073 120.557 120.570 -0.142 0.000 2.179 10 I HA -0.282 3.888 4.170 0.000 0.000 0.242 10 I C 2.842 178.852 176.117 -0.178 0.000 1.088 10 I CA 1.232 62.442 61.300 -0.150 0.000 1.357 10 I CB -0.541 37.335 38.000 -0.207 0.000 1.051 10 I HN 0.186 nan 8.210 nan 0.000 0.409 11 A N 0.199 122.934 122.820 -0.142 0.000 1.940 11 A HA -0.277 4.043 4.320 0.000 0.000 0.219 11 A C 2.275 179.662 177.584 -0.330 0.000 1.176 11 A CA 1.714 53.621 52.037 -0.217 0.000 0.631 11 A CB -0.663 18.347 19.000 0.017 0.000 0.814 11 A HN 0.494 nan 8.150 nan 0.000 0.446 12 Q N -0.818 118.885 119.800 -0.161 0.000 2.124 12 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 12 Q C 2.354 178.252 176.000 -0.170 0.000 0.977 12 Q CA 1.540 57.270 55.803 -0.122 0.000 0.850 12 Q CB -0.161 28.543 28.738 -0.056 0.000 0.901 12 Q HN 0.639 nan 8.270 nan 0.000 0.429 13 R N 0.153 120.543 120.500 -0.182 0.000 2.075 13 R HA -0.072 4.268 4.340 0.000 0.000 0.232 13 R C 2.296 178.441 176.300 -0.258 0.000 1.126 13 R CA 0.923 56.924 56.100 -0.164 0.000 0.963 13 R CB -0.261 29.975 30.300 -0.107 0.000 0.858 13 R HN 0.232 nan 8.270 nan 0.000 0.435 14 L N 0.428 121.374 121.223 -0.461 0.000 2.046 14 L HA -0.199 4.141 4.340 0.000 0.000 0.208 14 L C 2.089 178.491 176.870 -0.780 0.000 1.077 14 L CA 1.399 55.789 54.840 -0.750 0.000 0.747 14 L CB -0.434 40.875 42.059 -1.250 0.000 0.896 14 L HN 0.155 nan 8.230 nan 0.000 0.432 15 D N -0.852 119.107 120.400 -0.735 0.000 2.104 15 D HA -0.217 4.423 4.640 0.000 0.000 0.194 15 D C 2.299 178.610 176.300 0.018 0.000 0.994 15 D CA 1.103 55.060 54.000 -0.072 0.000 0.830 15 D CB 0.157 41.030 40.800 0.123 0.000 0.959 15 D HN 0.122 nan 8.370 nan 0.000 0.452 16 Q N -0.118 119.647 119.800 -0.059 0.000 2.084 16 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 16 Q C 2.221 178.213 176.000 -0.013 0.000 0.978 16 Q CA 1.289 57.081 55.803 -0.020 0.000 0.844 16 Q CB -0.643 28.076 28.738 -0.032 0.000 0.898 16 Q HN 0.390 nan 8.270 nan 0.000 0.426 17 A N 1.022 123.811 122.820 -0.051 0.000 1.883 17 A HA -0.258 4.062 4.320 0.000 0.000 0.217 17 A C 2.052 179.660 177.584 0.039 0.000 1.186 17 A CA 1.896 53.921 52.037 -0.020 0.000 0.624 17 A CB -0.594 18.374 19.000 -0.053 0.000 0.822 17 A HN 0.487 nan 8.150 nan 0.000 0.444 18 E N -0.270 119.982 120.200 0.087 0.000 2.051 18 E HA -0.215 4.135 4.350 0.000 0.000 0.192 18 E C 2.020 178.687 176.600 0.112 0.000 0.991 18 E CA 1.481 57.986 56.400 0.176 0.000 0.799 18 E CB -0.106 29.821 29.700 0.378 0.000 0.748 18 E HN 0.622 nan 8.360 nan 0.000 0.449 19 K N -0.229 120.230 120.400 0.098 0.000 2.057 19 K HA -0.125 4.195 4.320 0.000 0.000 0.207 19 K C 2.162 178.781 176.600 0.032 0.000 1.049 19 K CA 1.292 57.615 56.287 0.060 0.000 0.931 19 K CB 0.081 32.617 32.500 0.060 0.000 0.714 19 K HN 0.114 nan 8.250 nan 0.000 0.440 20 Q N 0.307 120.124 119.800 0.028 0.000 2.425 20 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 20 Q C -0.264 175.747 176.000 0.019 0.000 0.933 20 Q CA 0.279 56.092 55.803 0.017 0.000 0.939 20 Q CB 0.534 29.278 28.738 0.010 0.000 1.044 20 Q HN 0.123 nan 8.270 nan 0.000 0.513 21 R N 0.984 121.503 120.500 0.031 0.000 3.336 21 R HA -0.171 4.169 4.340 0.000 0.000 0.260 21 R C -0.898 175.424 176.300 0.037 0.000 1.032 21 R CA 0.606 56.731 56.100 0.041 0.000 0.693 21 R CB -2.259 28.059 30.300 0.031 0.000 1.134 21 R HN 0.261 nan 8.270 nan 0.000 0.433 22 E N 0.176 120.395 120.200 0.031 0.000 2.260 22 E HA 0.187 4.537 4.350 0.000 0.000 0.266 22 E C -0.547 176.063 176.600 0.018 0.000 0.887 22 E CA -0.800 55.610 56.400 0.017 0.000 0.777 22 E CB 1.613 31.315 29.700 0.003 0.000 1.205 22 E HN 0.172 nan 8.360 nan 0.000 0.414 23 Q N 2.282 122.097 119.800 0.026 0.000 2.373 23 Q HA 0.320 4.660 4.340 0.000 0.000 0.255 23 Q C 0.354 176.366 176.000 0.020 0.000 0.980 23 Q CA -0.005 55.822 55.803 0.042 0.000 0.882 23 Q CB 0.995 29.789 28.738 0.094 0.000 1.249 23 Q HN 0.526 nan 8.270 nan 0.000 0.438 24 I N -2.165 118.418 120.570 0.023 0.000 2.924 24 I HA 0.510 4.680 4.170 0.000 0.000 0.316 24 I C 0.066 176.214 176.117 0.052 0.000 1.014 24 I CA -1.249 60.060 61.300 0.015 0.000 1.106 24 I CB 1.160 39.155 38.000 -0.009 0.000 1.311 24 I HN 0.475 nan 8.210 nan 0.000 0.502 25 R N 2.565 123.090 120.500 0.043 0.000 2.623 25 R HA 0.325 4.665 4.340 0.000 0.000 0.271 25 R C 0.036 176.379 176.300 0.071 0.000 1.043 25 R CA 0.123 56.261 56.100 0.063 0.000 1.083 25 R CB 0.585 30.904 30.300 0.031 0.000 0.974 25 R HN 0.907 nan 8.270 nan 0.000 0.436 26 A N 5.357 128.225 122.820 0.079 0.000 2.583 26 A HA -0.071 4.249 4.320 0.000 0.000 0.249 26 A C 1.470 179.121 177.584 0.112 0.000 1.035 26 A CA 0.241 52.326 52.037 0.079 0.000 0.777 26 A CB -0.344 18.695 19.000 0.065 0.000 0.942 26 A HN 0.929 nan 8.150 nan 0.000 0.516 27 I N 2.783 123.434 120.570 0.136 0.000 2.248 27 I HA -0.331 3.839 4.170 0.000 0.000 0.248 27 I C 2.610 178.903 176.117 0.292 0.000 1.107 27 I CA 2.051 63.491 61.300 0.233 0.000 1.373 27 I CB -0.339 37.756 38.000 0.159 0.000 1.055 27 I HN 0.863 nan 8.210 nan 0.000 0.418 28 S N 0.796 116.630 115.700 0.225 0.000 2.447 28 S HA -0.047 4.423 4.470 0.000 0.000 0.233 28 S C 1.876 176.587 174.600 0.185 0.000 1.006 28 S CA 0.719 59.066 58.200 0.246 0.000 0.957 28 S CB -0.533 62.829 63.200 0.270 0.000 0.773 28 S HN 0.441 nan 8.310 nan 0.000 0.507 29 L N 0.870 122.171 121.223 0.130 0.000 2.127 29 L HA 0.063 4.403 4.340 0.000 0.000 0.203 29 L C 2.180 179.062 176.870 0.020 0.000 1.080 29 L CA 1.060 55.943 54.840 0.071 0.000 0.768 29 L CB -0.458 41.630 42.059 0.049 0.000 0.924 29 L HN 0.200 nan 8.230 nan 0.000 0.444 30 D N -0.620 119.781 120.400 0.000 0.000 2.224 30 D HA -0.097 4.543 4.640 0.000 0.000 0.205 30 D C -0.040 176.003 176.300 -0.429 0.000 0.965 30 D CA 1.263 55.132 54.000 -0.219 0.000 0.852 30 D CB 0.176 40.820 40.800 -0.260 0.000 0.947 30 D HN 0.239 nan 8.370 nan 0.000 0.494 31 Y N -0.784 119.534 120.300 0.031 0.000 2.748 31 Y HA 0.268 4.818 4.550 0.000 0.000 0.359 31 Y C -1.747 174.236 175.900 0.139 0.000 1.030 31 Y CA -1.870 56.269 58.100 0.065 0.000 1.169 31 Y CB 1.774 40.300 38.460 0.110 0.000 1.127 31 Y HN -0.109 nan 8.280 nan 0.000 0.644 32 P HA -0.141 nan 4.420 nan 0.000 0.222 32 P C 0.862 178.253 177.300 0.151 0.000 1.147 32 P CA 1.411 64.599 63.100 0.147 0.000 0.790 32 P CB 0.519 32.271 31.700 0.087 0.000 0.780 33 E N -0.728 119.591 120.200 0.199 0.000 2.476 33 E HA 0.089 4.439 4.350 0.000 0.000 0.191 33 E C 0.918 177.530 176.600 0.021 0.000 1.064 33 E CA -0.550 55.932 56.400 0.137 0.000 0.866 33 E CB -0.452 29.352 29.700 0.173 0.000 0.952 33 E HN 0.360 nan 8.360 nan 0.000 0.492 34 I N 2.613 123.202 120.570 0.032 0.000 2.775 34 I HA -0.101 4.069 4.170 0.000 0.000 0.290 34 I C 0.488 176.167 176.117 -0.730 0.000 1.203 34 I CA 0.605 61.703 61.300 -0.336 0.000 1.433 34 I CB 0.553 38.484 38.000 -0.116 0.000 1.354 34 I HN -0.011 nan 8.210 nan 0.000 0.579 35 T N 4.129 118.217 114.554 -0.776 0.000 2.949 35 T HA 0.301 4.651 4.350 0.000 0.000 0.287 35 T C 0.983 175.295 174.700 -0.648 0.000 1.034 35 T CA -0.718 60.966 62.100 -0.694 0.000 1.018 35 T CB 1.650 70.313 68.868 -0.341 0.000 1.135 35 T HN 0.659 nan 8.240 nan 0.000 0.532 36 I N 0.476 120.897 120.570 -0.248 0.000 2.361 36 I HA -0.124 4.046 4.170 0.000 0.000 0.251 36 I C 2.162 178.322 176.117 0.072 0.000 1.133 36 I CA 1.608 62.971 61.300 0.105 0.000 1.413 36 I CB -0.115 38.098 38.000 0.354 0.000 1.073 36 I HN 0.773 nan 8.210 nan 0.000 0.424 37 E N 0.947 121.162 120.200 0.025 0.000 2.085 37 E HA -0.243 4.107 4.350 0.000 0.000 0.194 37 E C 1.854 178.398 176.600 -0.093 0.000 0.994 37 E CA 1.672 58.099 56.400 0.045 0.000 0.801 37 E CB -0.301 29.413 29.700 0.023 0.000 0.743 37 E HN 0.532 nan 8.360 nan 0.000 0.453 38 D N 0.237 120.490 120.400 -0.246 0.000 2.123 38 D HA -0.180 4.460 4.640 0.000 0.000 0.196 38 D C 1.907 178.017 176.300 -0.318 0.000 0.992 38 D CA 1.488 55.272 54.000 -0.362 0.000 0.833 38 D CB -0.245 40.178 40.800 -0.629 0.000 0.954 38 D HN 0.217 nan 8.370 nan 0.000 0.455 39 A N 0.545 123.212 122.820 -0.255 0.000 1.883 39 A HA -0.222 4.098 4.320 0.000 0.000 0.217 39 A C 2.079 179.490 177.584 -0.288 0.000 1.186 39 A CA 1.270 53.169 52.037 -0.231 0.000 0.624 39 A CB -1.139 17.746 19.000 -0.191 0.000 0.822 39 A HN 0.216 nan 8.150 nan 0.000 0.444 40 Y N -0.117 120.099 120.300 -0.140 0.000 2.293 40 Y HA -0.037 4.514 4.550 0.000 0.000 0.291 40 Y C 2.867 178.636 175.900 -0.218 0.000 1.137 40 Y CA 0.609 58.603 58.100 -0.177 0.000 1.202 40 Y CB -0.571 37.794 38.460 -0.158 0.000 0.990 40 Y HN 0.340 nan 8.280 nan 0.000 0.537 41 A N -0.566 122.143 122.820 -0.186 0.000 1.898 41 A HA -0.130 4.190 4.320 0.000 0.000 0.216 41 A C 2.417 179.844 177.584 -0.262 0.000 1.181 41 A CA 1.804 53.626 52.037 -0.359 0.000 0.620 41 A CB -1.154 17.323 19.000 -0.871 0.000 0.819 41 A HN 0.223 nan 8.150 nan 0.000 0.442 42 V N 0.183 119.956 119.914 -0.234 0.000 2.287 42 V HA -0.342 3.778 4.120 0.000 0.000 0.248 42 V C 2.757 178.886 176.094 0.058 0.000 1.053 42 V CA 2.399 64.677 62.300 -0.036 0.000 1.027 42 V CB -0.841 30.966 31.823 -0.026 0.000 0.646 42 V HN 0.795 nan 8.190 nan 0.000 0.447 43 Q N -0.099 119.725 119.800 0.040 0.000 2.096 43 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 43 Q C 2.493 178.573 176.000 0.132 0.000 0.982 43 Q CA 1.837 57.719 55.803 0.131 0.000 0.850 43 Q CB -0.097 28.681 28.738 0.068 0.000 0.901 43 Q HN 0.549 nan 8.270 nan 0.000 0.422 44 R N -0.087 120.449 120.500 0.061 0.000 2.091 44 R HA -0.132 4.208 4.340 0.000 0.000 0.238 44 R C 2.260 178.606 176.300 0.077 0.000 1.136 44 R CA 1.362 57.486 56.100 0.040 0.000 0.959 44 R CB -0.104 30.172 30.300 -0.041 0.000 0.856 44 R HN 0.325 nan 8.270 nan 0.000 0.437 45 E N -0.228 120.030 120.200 0.097 0.000 2.077 45 E HA -0.213 4.137 4.350 0.000 0.000 0.193 45 E C 1.608 178.337 176.600 0.215 0.000 0.989 45 E CA 0.822 57.302 56.400 0.134 0.000 0.800 45 E CB -0.255 29.523 29.700 0.130 0.000 0.746 45 E HN 0.385 nan 8.360 nan 0.000 0.452 46 W N 1.622 122.930 121.300 0.014 0.000 2.358 46 W HA -0.162 4.499 4.660 0.000 0.000 0.303 46 W C 2.093 178.626 176.519 0.022 0.000 1.208 46 W CA 0.990 58.346 57.345 0.018 0.000 1.274 46 W CB -0.687 28.782 29.460 0.014 0.000 1.138 46 W HN -0.177 nan 8.180 nan 0.000 0.515 47 V N 1.168 121.132 119.914 0.083 0.000 2.343 47 V HA -0.292 3.828 4.120 0.000 0.000 0.247 47 V C 2.652 178.743 176.094 -0.005 0.000 1.051 47 V CA 2.324 64.586 62.300 -0.064 0.000 1.036 47 V CB -0.987 30.813 31.823 -0.038 0.000 0.654 47 V HN 0.153 nan 8.190 nan 0.000 0.451 48 R N -0.152 120.378 120.500 0.051 0.000 2.083 48 R HA -0.175 4.165 4.340 0.000 0.000 0.237 48 R C 2.299 178.635 176.300 0.061 0.000 1.137 48 R CA 1.791 57.922 56.100 0.052 0.000 0.951 48 R CB -0.324 30.015 30.300 0.065 0.000 0.851 48 R HN 0.457 nan 8.270 nan 0.000 0.434 49 L N 0.522 121.809 121.223 0.107 0.000 2.046 49 L HA -0.199 4.141 4.340 0.000 0.000 0.208 49 L C 2.542 179.465 176.870 0.087 0.000 1.077 49 L CA 1.674 56.588 54.840 0.123 0.000 0.747 49 L CB -0.394 41.792 42.059 0.212 0.000 0.896 49 L HN 0.207 nan 8.230 nan 0.000 0.432 50 K N 0.195 120.623 120.400 0.047 0.000 2.057 50 K HA -0.123 4.197 4.320 0.000 0.000 0.207 50 K C 2.058 178.646 176.600 -0.019 0.000 1.049 50 K CA 1.249 57.525 56.287 -0.018 0.000 0.931 50 K CB -0.161 32.243 32.500 -0.159 0.000 0.714 50 K HN 0.239 nan 8.250 nan 0.000 0.440 51 I N 1.047 121.604 120.570 -0.021 0.000 2.226 51 I HA -0.261 3.909 4.170 0.000 0.000 0.245 51 I C 2.454 178.573 176.117 0.002 0.000 1.100 51 I CA 0.977 62.268 61.300 -0.015 0.000 1.374 51 I CB -0.375 37.615 38.000 -0.016 0.000 1.057 51 I HN 0.141 nan 8.210 nan 0.000 0.413 52 A N 0.283 123.113 122.820 0.018 0.000 1.978 52 A HA -0.222 4.098 4.320 0.000 0.000 0.220 52 A C 2.112 179.709 177.584 0.022 0.000 1.170 52 A CA 1.619 53.671 52.037 0.024 0.000 0.636 52 A CB -0.539 18.483 19.000 0.036 0.000 0.810 52 A HN 0.474 nan 8.150 nan 0.000 0.448 53 E N -1.961 118.253 120.200 0.023 0.000 2.502 53 E HA 0.227 4.577 4.350 0.000 0.000 0.194 53 E C 1.104 177.710 176.600 0.009 0.000 1.062 53 E CA 0.332 56.745 56.400 0.021 0.000 0.867 53 E CB -0.017 29.703 29.700 0.033 0.000 0.888 53 E HN 0.747 nan 8.360 nan 0.000 0.510 54 G N 1.248 110.048 108.800 0.001 0.000 2.205 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.180 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.180 54 G C 0.170 175.060 174.900 -0.018 0.000 1.004 54 G CA -0.611 44.484 45.100 -0.007 0.000 0.670 54 G HN 0.003 nan 8.290 nan 0.000 0.496 55 R N 0.844 121.330 120.500 -0.023 0.000 2.615 55 R HA 0.684 5.024 4.340 0.000 0.000 0.270 55 R C 0.151 176.428 176.300 -0.038 0.000 1.081 55 R CA 0.606 56.685 56.100 -0.036 0.000 1.154 55 R CB 0.609 30.879 30.300 -0.049 0.000 1.063 55 R HN 0.125 nan 8.270 nan 0.000 0.519 56 T N 2.143 116.670 114.554 -0.046 0.000 2.824 56 T HA 0.302 4.653 4.350 0.000 0.000 0.282 56 T C -0.923 173.741 174.700 -0.061 0.000 0.993 56 T CA -0.745 61.324 62.100 -0.052 0.000 0.967 56 T CB 1.261 70.093 68.868 -0.060 0.000 0.960 56 T HN 0.273 nan 8.240 nan 0.000 0.441 57 L N 3.857 125.041 121.223 -0.063 0.000 2.477 57 L HA 0.259 4.599 4.340 0.000 0.000 0.272 57 L C 0.974 177.789 176.870 -0.091 0.000 1.157 57 L CA 0.677 55.468 54.840 -0.083 0.000 0.889 57 L CB 0.227 42.235 42.059 -0.085 0.000 1.158 57 L HN 0.453 nan 8.230 nan 0.000 0.473 58 K N 3.559 123.907 120.400 -0.086 0.000 2.380 58 K HA 0.493 4.813 4.320 0.000 0.000 0.198 58 K C 0.489 177.054 176.600 -0.058 0.000 1.070 58 K CA 0.576 56.789 56.287 -0.125 0.000 1.040 58 K CB 0.991 33.314 32.500 -0.295 0.000 0.903 58 K HN 0.857 nan 8.250 nan 0.000 0.549 59 G N -0.336 108.423 108.800 -0.068 0.000 2.404 59 G HA2 0.177 4.137 3.960 0.000 0.000 0.253 59 G HA3 0.177 4.137 3.960 0.000 0.000 0.253 59 G C -1.515 173.221 174.900 -0.272 0.000 1.253 59 G CA -0.769 44.308 45.100 -0.038 0.000 0.917 59 G HN 0.103 nan 8.290 nan 0.000 0.480 60 H N -0.430 118.717 119.070 0.128 0.000 2.990 60 H HA 0.625 5.181 4.556 -0.000 0.000 0.343 60 H C -0.808 174.610 175.328 0.151 0.000 1.270 60 H CA -0.442 55.686 56.048 0.133 0.000 1.118 60 H CB 2.360 32.185 29.762 0.106 0.000 1.861 60 H HN 0.748 nan 8.280 nan 0.000 0.544 61 K N 0.451 121.040 120.400 0.314 0.000 2.435 61 K HA 0.601 4.921 4.320 0.000 0.000 0.251 61 K C -1.360 175.424 176.600 0.307 0.000 0.954 61 K CA -0.661 55.775 56.287 0.248 0.000 0.820 61 K CB 1.503 34.097 32.500 0.156 0.000 1.292 61 K HN 0.279 nan 8.250 nan 0.000 0.436 62 I N 1.207 121.933 120.570 0.260 0.000 2.377 62 I HA 0.680 4.850 4.170 0.000 0.000 0.293 62 I C 0.361 176.570 176.117 0.153 0.000 0.987 62 I CA 0.019 61.481 61.300 0.269 0.000 1.185 62 I CB 2.050 40.186 38.000 0.226 0.000 1.341 62 I HN 0.894 nan 8.210 nan 0.000 0.455 63 G N 4.269 113.145 108.800 0.127 0.000 3.015 63 G HA2 0.630 4.590 3.960 0.000 0.000 0.281 63 G HA3 0.630 4.590 3.960 0.000 0.000 0.281 63 G C -0.074 174.827 174.900 0.003 0.000 1.386 63 G CA -0.941 44.194 45.100 0.059 0.000 0.959 63 G HN 0.626 nan 8.290 nan 0.000 0.522 64 L N -0.498 120.719 121.223 -0.011 0.000 3.976 64 L HA -0.293 4.047 4.340 0.000 0.000 0.418 64 L C 2.384 179.214 176.870 -0.066 0.000 1.177 64 L CA 0.757 55.575 54.840 -0.037 0.000 0.968 64 L CB -2.340 39.699 42.059 -0.034 0.000 1.933 64 L HN 0.841 nan 8.230 nan 0.000 0.976 65 T N -5.963 108.553 114.554 -0.063 0.000 2.737 65 T HA -0.161 4.189 4.350 0.000 0.000 0.265 65 T C 1.759 176.420 174.700 -0.064 0.000 1.038 65 T CA 1.421 63.470 62.100 -0.085 0.000 1.144 65 T CB -0.133 68.702 68.868 -0.054 0.000 0.866 65 T HN 0.363 nan 8.240 nan 0.000 0.434 66 S N 1.670 117.347 115.700 -0.037 0.000 2.359 66 S HA -0.079 4.392 4.470 0.000 0.000 0.224 66 S C 2.133 176.708 174.600 -0.042 0.000 1.035 66 S CA 1.293 59.474 58.200 -0.032 0.000 1.018 66 S CB -0.324 62.864 63.200 -0.020 0.000 0.876 66 S HN 0.574 nan 8.310 nan 0.000 0.448 67 K N 1.232 121.604 120.400 -0.045 0.000 2.097 67 K HA -0.013 4.307 4.320 0.000 0.000 0.206 67 K C 2.384 178.952 176.600 -0.053 0.000 1.049 67 K CA 1.143 57.402 56.287 -0.047 0.000 0.933 67 K CB -0.323 32.148 32.500 -0.048 0.000 0.717 67 K HN 0.344 nan 8.250 nan 0.000 0.442 68 A N 1.261 124.040 122.820 -0.068 0.000 1.933 68 A HA -0.162 4.158 4.320 0.000 0.000 0.218 68 A C 2.109 179.654 177.584 -0.066 0.000 1.175 68 A CA 1.504 53.495 52.037 -0.077 0.000 0.628 68 A CB -0.400 18.527 19.000 -0.122 0.000 0.814 68 A HN 0.186 nan 8.150 nan 0.000 0.444 69 M N -0.705 118.857 119.600 -0.064 0.000 2.160 69 M HA -0.048 4.432 4.480 0.000 0.000 0.264 69 M C 0.704 176.981 176.300 -0.039 0.000 1.073 69 M CA 0.676 55.945 55.300 -0.052 0.000 1.142 69 M CB -0.259 32.310 32.600 -0.052 0.000 1.358 69 M HN 0.327 nan 8.290 nan 0.000 0.422 70 Q N 0.560 120.338 119.800 -0.037 0.000 2.289 70 Q HA 0.153 4.493 4.340 0.000 0.000 0.273 70 Q C 1.017 177.001 176.000 -0.027 0.000 1.029 70 Q CA -0.196 55.589 55.803 -0.030 0.000 0.896 70 Q CB 0.994 29.715 28.738 -0.029 0.000 1.182 70 Q HN 0.382 nan 8.270 nan 0.000 0.385 71 A N 2.365 125.172 122.820 -0.022 0.000 2.019 71 A HA -0.181 4.139 4.320 0.000 0.000 0.219 71 A C 2.002 179.575 177.584 -0.018 0.000 1.164 71 A CA 1.753 53.779 52.037 -0.018 0.000 0.644 71 A CB -0.332 18.659 19.000 -0.014 0.000 0.805 71 A HN 0.791 nan 8.150 nan 0.000 0.449 72 S N -1.145 114.543 115.700 -0.020 0.000 2.555 72 S HA 0.109 4.579 4.470 0.000 0.000 0.230 72 S C 0.834 175.419 174.600 -0.024 0.000 0.978 72 S CA 0.595 58.783 58.200 -0.020 0.000 0.934 72 S CB -0.385 62.803 63.200 -0.019 0.000 0.766 72 S HN 0.453 nan 8.310 nan 0.000 0.533 73 S N 0.149 115.832 115.700 -0.028 0.000 2.472 73 S HA 0.377 4.847 4.470 0.000 0.000 0.303 73 S C 0.523 175.103 174.600 -0.034 0.000 1.099 73 S CA -0.713 57.466 58.200 -0.034 0.000 1.077 73 S CB 1.529 64.705 63.200 -0.039 0.000 1.031 73 S HN 0.416 nan 8.310 nan 0.000 0.487 74 Q N 2.535 122.313 119.800 -0.038 0.000 2.435 74 Q HA 0.127 4.467 4.340 0.000 0.000 0.207 74 Q C -0.188 175.787 176.000 -0.041 0.000 0.956 74 Q CA 0.426 56.208 55.803 -0.036 0.000 0.917 74 Q CB -0.128 28.587 28.738 -0.038 0.000 0.997 74 Q HN 0.706 nan 8.270 nan 0.000 0.497 75 I N 0.691 121.230 120.570 -0.051 0.000 2.741 75 I HA -0.174 3.996 4.170 0.000 0.000 0.288 75 I C 1.300 177.397 176.117 -0.034 0.000 1.192 75 I CA 0.443 61.712 61.300 -0.051 0.000 1.426 75 I CB 0.961 38.926 38.000 -0.059 0.000 1.367 75 I HN -0.021 nan 8.210 nan 0.000 0.563 76 S N 5.016 120.707 115.700 -0.015 0.000 2.475 76 S HA 0.122 4.592 4.470 0.000 0.000 0.224 76 S C 0.394 174.995 174.600 0.000 0.000 1.042 76 S CA 0.319 58.521 58.200 0.002 0.000 0.935 76 S CB 0.079 63.296 63.200 0.029 0.000 0.801 76 S HN 0.772 nan 8.310 nan 0.000 0.509 77 E N -0.049 120.156 120.200 0.008 0.000 2.449 77 E HA 0.609 4.959 4.350 0.000 0.000 0.278 77 E C -3.183 173.355 176.600 -0.103 0.000 0.992 77 E CA -2.391 53.984 56.400 -0.042 0.000 0.807 77 E CB 0.839 30.608 29.700 0.115 0.000 1.350 77 E HN 0.016 nan 8.360 nan 0.000 0.462 78 P HA 0.145 nan 4.420 nan 0.000 0.275 78 P C -1.062 176.248 177.300 0.015 0.000 1.270 78 P CA -0.112 62.767 63.100 -0.367 0.000 0.791 78 P CB 0.340 31.526 31.700 -0.856 0.000 1.089 79 D N -1.255 119.240 120.400 0.158 0.000 2.525 79 D HA 0.441 5.081 4.640 0.000 0.000 0.249 79 D C -1.031 175.616 176.300 0.578 0.000 1.072 79 D CA -0.650 53.598 54.000 0.413 0.000 1.067 79 D CB 0.567 41.475 40.800 0.181 0.000 1.282 79 D HN 0.496 nan 8.370 nan 0.000 0.587 80 Y N -3.532 117.088 120.300 0.534 0.000 2.615 80 Y HA 0.787 5.337 4.550 0.000 0.000 0.341 80 Y C -0.459 175.654 175.900 0.355 0.000 1.089 80 Y CA -1.249 57.092 58.100 0.402 0.000 1.049 80 Y CB 1.591 40.254 38.460 0.339 0.000 1.296 80 Y HN 0.684 nan 8.280 nan 0.000 0.470 81 G N -0.106 108.980 108.800 0.477 0.000 2.708 81 G HA2 0.681 4.641 3.960 0.000 0.000 0.289 81 G HA3 0.681 4.641 3.960 0.000 0.000 0.289 81 G C -1.959 173.150 174.900 0.347 0.000 1.416 81 G CA -0.749 44.547 45.100 0.327 0.000 0.829 81 G HN 1.080 nan 8.290 nan 0.000 0.480 82 A N -0.027 122.895 122.820 0.171 0.000 2.292 82 A HA 0.746 5.066 4.320 0.000 0.000 0.319 82 A C -0.246 177.299 177.584 -0.065 0.000 1.206 82 A CA -0.469 51.562 52.037 -0.009 0.000 0.835 82 A CB 0.517 19.486 19.000 -0.051 0.000 1.164 82 A HN 0.601 nan 8.150 nan 0.000 0.505 83 L N 3.376 124.547 121.223 -0.086 0.000 2.275 83 L HA 0.441 4.781 4.340 0.000 0.000 0.288 83 L C -0.479 176.430 176.870 0.065 0.000 1.046 83 L CA -0.158 54.691 54.840 0.015 0.000 0.805 83 L CB 0.857 42.996 42.059 0.133 0.000 1.193 83 L HN 0.591 nan 8.230 nan 0.000 0.426 84 L N 2.007 123.275 121.223 0.074 0.000 2.322 84 L HA 0.326 4.666 4.340 0.000 0.000 0.269 84 L C 1.019 177.992 176.870 0.171 0.000 1.012 84 L CA -0.821 54.048 54.840 0.048 0.000 0.815 84 L CB 1.656 43.685 42.059 -0.049 0.000 1.295 84 L HN 0.622 nan 8.230 nan 0.000 0.438 85 D N 0.301 120.735 120.400 0.056 0.000 2.149 85 D HA -0.255 4.385 4.640 0.000 0.000 0.198 85 D C 1.029 177.371 176.300 0.070 0.000 0.990 85 D CA 1.541 55.556 54.000 0.024 0.000 0.839 85 D CB -0.357 40.391 40.800 -0.087 0.000 0.948 85 D HN 0.711 nan 8.370 nan 0.000 0.460 86 D N 0.063 120.467 120.400 0.007 0.000 2.378 86 D HA -0.120 4.520 4.640 0.000 0.000 0.227 86 D C 1.796 178.030 176.300 -0.110 0.000 1.012 86 D CA 0.159 54.121 54.000 -0.063 0.000 0.905 86 D CB -0.532 40.237 40.800 -0.051 0.000 0.895 86 D HN 0.316 nan 8.370 nan 0.000 0.532 87 M N -0.776 118.811 119.600 -0.022 0.000 2.506 87 M HA 0.121 4.601 4.480 0.000 0.000 0.260 87 M C -0.057 176.056 176.300 -0.312 0.000 1.104 87 M CA 0.336 55.571 55.300 -0.108 0.000 1.112 87 M CB 0.045 32.551 32.600 -0.157 0.000 1.401 87 M HN -0.158 nan 8.290 nan 0.000 0.473 88 F N 0.117 119.863 119.950 -0.341 0.000 2.420 88 F HA 0.360 4.887 4.527 0.000 0.000 0.352 88 F C -0.302 175.167 175.800 -0.551 0.000 1.108 88 F CA -0.566 57.252 58.000 -0.303 0.000 1.162 88 F CB 0.468 39.332 39.000 -0.227 0.000 1.118 88 F HN -0.184 nan 8.300 nan 0.000 0.510 89 F N 1.643 121.621 119.950 0.046 0.000 2.522 89 F HA 0.372 4.899 4.527 0.000 0.000 0.324 89 F C 0.439 176.242 175.800 0.005 0.000 1.077 89 F CA -1.072 56.950 58.000 0.038 0.000 0.944 89 F CB 0.998 39.996 39.000 -0.003 0.000 1.175 89 F HN 0.358 nan 8.300 nan 0.000 0.468 90 H N 0.813 119.993 119.070 0.184 0.000 2.707 90 H HA -0.012 4.544 4.556 -0.000 0.000 0.359 90 H C -0.449 174.924 175.328 0.075 0.000 1.113 90 H CA -0.089 56.019 56.048 0.100 0.000 1.422 90 H CB 0.940 30.739 29.762 0.061 0.000 1.443 90 H HN 0.546 nan 8.280 nan 0.000 0.591 91 D N 0.871 121.361 120.400 0.149 0.000 2.658 91 D HA -0.059 4.581 4.640 0.000 0.000 0.230 91 D C 1.242 177.591 176.300 0.083 0.000 1.118 91 D CA 1.688 55.737 54.000 0.082 0.000 0.848 91 D CB 0.110 40.941 40.800 0.053 0.000 1.160 91 D HN 0.869 nan 8.370 nan 0.000 0.497 92 G N 2.469 111.297 108.800 0.046 0.000 2.159 92 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 92 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 92 G C 0.463 175.382 174.900 0.031 0.000 0.977 92 G CA 0.442 45.564 45.100 0.037 0.000 0.652 92 G HN 0.630 nan 8.290 nan 0.000 0.531 93 S N 0.968 116.693 115.700 0.042 0.000 2.592 93 S HA 0.458 4.928 4.470 0.000 0.000 0.271 93 S C 0.070 174.638 174.600 -0.054 0.000 1.326 93 S CA -0.492 57.730 58.200 0.038 0.000 1.024 93 S CB 0.977 64.257 63.200 0.134 0.000 0.921 93 S HN 0.320 nan 8.310 nan 0.000 0.527 94 D N 1.740 122.114 120.400 -0.043 0.000 2.350 94 D HA 0.268 4.908 4.640 0.000 0.000 0.249 94 D C -0.240 175.941 176.300 -0.198 0.000 1.119 94 D CA 0.041 53.979 54.000 -0.104 0.000 0.886 94 D CB 0.413 41.193 40.800 -0.034 0.000 1.195 94 D HN 0.157 nan 8.370 nan 0.000 0.437 95 I N 3.526 123.847 120.570 -0.415 0.000 2.406 95 I HA 0.218 4.388 4.170 0.000 0.000 0.290 95 I C -2.343 173.640 176.117 -0.223 0.000 0.999 95 I CA -2.870 58.074 61.300 -0.592 0.000 1.124 95 I CB 1.406 38.647 38.000 -1.265 0.000 1.289 95 I HN -0.016 nan 8.210 nan 0.000 0.441 96 P HA 0.165 nan 4.420 nan 0.000 0.277 96 P C 0.684 178.108 177.300 0.207 0.000 1.354 96 P CA -0.059 63.087 63.100 0.077 0.000 0.891 96 P CB 0.337 32.069 31.700 0.052 0.000 1.058 97 T N 0.985 115.708 114.554 0.282 0.000 2.759 97 T HA -0.145 4.205 4.350 0.000 0.000 0.269 97 T C 1.029 175.883 174.700 0.255 0.000 1.042 97 T CA 1.529 63.870 62.100 0.401 0.000 1.140 97 T CB -0.483 68.572 68.868 0.311 0.000 0.864 97 T HN 0.351 nan 8.240 nan 0.000 0.455 98 D N 0.548 121.019 120.400 0.118 0.000 2.350 98 D HA -0.019 4.621 4.640 0.000 0.000 0.216 98 D C 2.023 178.297 176.300 -0.043 0.000 0.968 98 D CA 0.450 54.478 54.000 0.047 0.000 0.894 98 D CB -0.240 40.577 40.800 0.029 0.000 0.909 98 D HN 0.328 nan 8.370 nan 0.000 0.520 99 R N -0.683 119.702 120.500 -0.192 0.000 2.276 99 R HA 0.011 4.351 4.340 0.000 0.000 0.203 99 R C -0.135 175.801 176.300 -0.606 0.000 1.017 99 R CA 0.365 56.176 56.100 -0.482 0.000 1.010 99 R CB 0.172 30.000 30.300 -0.787 0.000 0.900 99 R HN -0.018 nan 8.270 nan 0.000 0.469 100 F N -1.551 118.453 119.950 0.089 0.000 2.594 100 F HA 0.366 4.893 4.527 -0.000 0.000 0.335 100 F C 1.031 176.868 175.800 0.061 0.000 1.058 100 F CA -1.054 56.995 58.000 0.081 0.000 0.981 100 F CB 1.110 40.160 39.000 0.083 0.000 1.289 100 F HN -0.321 nan 8.300 nan 0.000 0.490 101 I N 0.068 120.796 120.570 0.263 0.000 3.098 101 I HA 0.063 4.233 4.170 0.000 0.000 0.241 101 I C 0.213 176.401 176.117 0.117 0.000 1.081 101 I CA 0.320 61.711 61.300 0.151 0.000 1.487 101 I CB 0.249 38.326 38.000 0.129 0.000 1.366 101 I HN 0.326 nan 8.210 nan 0.000 0.463 102 V N -0.464 119.509 119.914 0.099 0.000 2.361 102 V HA 0.436 4.556 4.120 0.000 0.000 0.252 102 V C -2.752 173.338 176.094 -0.006 0.000 0.986 102 V CA -1.712 60.613 62.300 0.042 0.000 1.033 102 V CB -0.390 31.455 31.823 0.037 0.000 1.282 102 V HN 0.026 nan 8.190 nan 0.000 0.514 103 P HA 0.433 nan 4.420 nan 0.000 0.271 103 P C -0.527 176.640 177.300 -0.222 0.000 1.216 103 P CA 0.177 63.176 63.100 -0.168 0.000 0.776 103 P CB 1.071 32.612 31.700 -0.265 0.000 0.881 104 R N 1.962 122.324 120.500 -0.231 0.000 2.725 104 R HA 0.598 4.938 4.340 0.000 0.000 0.277 104 R C -0.462 175.675 176.300 -0.271 0.000 0.987 104 R CA -1.050 54.916 56.100 -0.223 0.000 0.901 104 R CB 1.968 32.189 30.300 -0.132 0.000 1.207 104 R HN 0.403 nan 8.270 nan 0.000 0.463 105 I N 2.747 123.124 120.570 -0.323 0.000 2.392 105 I HA 0.258 4.428 4.170 0.000 0.000 0.295 105 I C 0.351 176.334 176.117 -0.222 0.000 0.985 105 I CA -0.174 60.905 61.300 -0.368 0.000 1.221 105 I CB 1.577 39.136 38.000 -0.734 0.000 1.366 105 I HN 0.759 nan 8.210 nan 0.000 0.467 106 E N 5.248 125.331 120.200 -0.195 0.000 2.433 106 E HA 0.684 5.034 4.350 0.000 0.000 0.273 106 E C -1.756 174.723 176.600 -0.202 0.000 0.950 106 E CA -0.854 55.440 56.400 -0.177 0.000 0.796 106 E CB 2.360 31.972 29.700 -0.147 0.000 1.330 106 E HN 0.160 nan 8.360 nan 0.000 0.455 107 V N 1.328 121.056 119.914 -0.310 0.000 2.409 107 V HA 0.387 4.507 4.120 0.000 0.000 0.291 107 V C -0.413 175.322 176.094 -0.599 0.000 1.020 107 V CA -0.404 61.625 62.300 -0.451 0.000 0.848 107 V CB 0.972 32.374 31.823 -0.702 0.000 0.990 107 V HN 0.651 nan 8.190 nan 0.000 0.430 108 E N 4.307 124.397 120.200 -0.182 0.000 2.445 108 E HA 0.671 5.021 4.350 0.000 0.000 0.273 108 E C -1.482 175.291 176.600 0.289 0.000 0.961 108 E CA -1.024 55.407 56.400 0.051 0.000 0.807 108 E CB 2.965 32.700 29.700 0.057 0.000 1.362 108 E HN 0.357 nan 8.360 nan 0.000 0.453 109 L N 0.767 122.165 121.223 0.290 0.000 2.342 109 L HA 0.742 5.082 4.340 0.000 0.000 0.271 109 L C -0.549 176.304 176.870 -0.029 0.000 1.008 109 L CA -0.822 54.064 54.840 0.077 0.000 0.818 109 L CB 1.786 43.857 42.059 0.021 0.000 1.296 109 L HN 0.596 nan 8.230 nan 0.000 0.427 110 A N 2.149 124.853 122.820 -0.194 0.000 2.356 110 A HA 0.852 5.172 4.320 0.000 0.000 0.323 110 A C -1.400 175.956 177.584 -0.381 0.000 1.119 110 A CA -0.352 51.622 52.037 -0.104 0.000 0.790 110 A CB 1.018 20.023 19.000 0.007 0.000 1.273 110 A HN 0.496 nan 8.150 nan 0.000 0.452 111 F N 1.187 121.171 119.950 0.057 0.000 2.460 111 F HA 0.451 4.978 4.527 -0.000 0.000 0.341 111 F C -0.085 175.743 175.800 0.046 0.000 1.130 111 F CA -0.595 57.425 58.000 0.033 0.000 0.962 111 F CB 2.240 41.249 39.000 0.015 0.000 1.171 111 F HN 0.240 nan 8.300 nan 0.000 0.436 112 V N 5.460 125.468 119.914 0.157 0.000 2.348 112 V HA 0.275 4.395 4.120 0.000 0.000 0.270 112 V C 0.161 176.328 176.094 0.122 0.000 1.037 112 V CA -0.653 61.725 62.300 0.130 0.000 0.872 112 V CB 0.958 32.855 31.823 0.124 0.000 1.002 112 V HN 0.540 nan 8.190 nan 0.000 0.464 113 L N 4.153 125.437 121.223 0.100 0.000 2.331 113 L HA 0.414 4.754 4.340 0.000 0.000 0.278 113 L C 1.384 178.283 176.870 0.048 0.000 1.106 113 L CA -0.132 54.750 54.840 0.070 0.000 0.824 113 L CB 1.148 43.243 42.059 0.061 0.000 1.142 113 L HN 0.730 nan 8.230 nan 0.000 0.443 114 A N 3.750 126.588 122.820 0.030 0.000 2.081 114 A HA 0.139 4.459 4.320 0.000 0.000 0.214 114 A C 0.742 178.334 177.584 0.015 0.000 1.158 114 A CA 0.752 52.800 52.037 0.019 0.000 0.724 114 A CB 0.200 19.198 19.000 -0.002 0.000 0.826 114 A HN 0.725 nan 8.150 nan 0.000 0.463 115 K N -0.236 120.173 120.400 0.014 0.000 2.508 115 K HA 0.424 4.744 4.320 0.000 0.000 0.260 115 K C -3.146 173.460 176.600 0.010 0.000 0.949 115 K CA -2.219 54.074 56.287 0.010 0.000 0.834 115 K CB 2.481 34.986 32.500 0.008 0.000 1.365 115 K HN -0.055 nan 8.250 nan 0.000 0.437 116 P HA 0.218 nan 4.420 nan 0.000 0.274 116 P C -0.944 176.351 177.300 -0.007 0.000 1.237 116 P CA -0.307 62.794 63.100 0.001 0.000 0.793 116 P CB 0.787 32.486 31.700 -0.002 0.000 0.977 117 L N 2.068 123.280 121.223 -0.018 0.000 2.356 117 L HA 0.559 4.899 4.340 0.000 0.000 0.277 117 L C 0.562 177.400 176.870 -0.053 0.000 0.996 117 L CA -0.551 54.268 54.840 -0.034 0.000 0.822 117 L CB 2.046 44.079 42.059 -0.044 0.000 1.256 117 L HN 0.367 nan 8.230 nan 0.000 0.413 118 R N 1.543 122.011 120.500 -0.053 0.000 2.621 118 R HA 0.680 5.020 4.340 0.000 0.000 0.292 118 R C -0.106 176.149 176.300 -0.075 0.000 0.969 118 R CA -0.437 55.624 56.100 -0.066 0.000 0.887 118 R CB 1.992 32.264 30.300 -0.048 0.000 1.180 118 R HN 0.708 nan 8.270 nan 0.000 0.450 119 G N 2.054 110.793 108.800 -0.102 0.000 2.525 119 G HA2 0.266 4.226 3.960 0.000 0.000 0.287 119 G HA3 0.266 4.226 3.960 0.000 0.000 0.287 119 G C -1.783 173.065 174.900 -0.088 0.000 1.350 119 G CA -0.894 44.142 45.100 -0.105 0.000 1.039 119 G HN 0.592 nan 8.290 nan 0.000 0.513 120 P HA 0.141 nan 4.420 nan 0.000 0.262 120 P C -0.022 177.233 177.300 -0.075 0.000 1.304 120 P CA 0.120 63.160 63.100 -0.100 0.000 0.859 120 P CB 0.476 32.118 31.700 -0.098 0.000 1.310 121 N N -0.280 118.387 118.700 -0.055 0.000 2.467 121 N HA 0.066 4.806 4.740 0.000 0.000 0.278 121 N C -0.373 175.124 175.510 -0.021 0.000 1.306 121 N CA -0.256 52.775 53.050 -0.031 0.000 0.905 121 N CB -0.116 38.359 38.487 -0.019 0.000 1.236 121 N HN 0.092 nan 8.380 nan 0.000 0.509 122 C N 1.965 121.241 119.300 -0.040 0.000 2.653 122 C HA 0.355 4.815 4.460 0.000 0.000 0.421 122 C C 1.236 176.213 174.990 -0.021 0.000 1.334 122 C CA 0.229 59.226 59.018 -0.034 0.000 1.885 122 C CB -0.785 26.917 27.740 -0.064 0.000 2.645 122 C HN 0.556 nan 8.230 nan 0.000 0.601 123 T N 3.473 118.023 114.554 -0.006 0.000 2.926 123 T HA 0.369 4.719 4.350 0.000 0.000 0.289 123 T C 0.769 175.380 174.700 -0.149 0.000 1.054 123 T CA -0.741 61.340 62.100 -0.033 0.000 1.015 123 T CB 1.096 70.037 68.868 0.122 0.000 1.167 123 T HN 0.642 nan 8.240 nan 0.000 0.526 124 L N 0.343 121.348 121.223 -0.364 0.000 2.081 124 L HA 0.013 4.353 4.340 0.000 0.000 0.212 124 L C 1.888 178.493 176.870 -0.441 0.000 1.080 124 L CA 1.980 56.516 54.840 -0.505 0.000 0.754 124 L CB -1.210 40.375 42.059 -0.789 0.000 0.893 124 L HN 0.754 nan 8.230 nan 0.000 0.433 125 F N -0.161 119.762 119.950 -0.046 0.000 2.186 125 F HA -0.149 4.378 4.527 0.000 0.000 0.299 125 F C 2.367 178.187 175.800 0.034 0.000 1.090 125 F CA 1.237 59.218 58.000 -0.033 0.000 1.307 125 F CB -1.147 37.814 39.000 -0.066 0.000 1.019 125 F HN 0.145 nan 8.300 nan 0.000 0.489 126 D N 0.477 120.965 120.400 0.146 0.000 2.123 126 D HA -0.138 4.502 4.640 0.000 0.000 0.196 126 D C 2.564 178.896 176.300 0.052 0.000 0.992 126 D CA 1.366 55.414 54.000 0.082 0.000 0.833 126 D CB -0.597 40.225 40.800 0.038 0.000 0.954 126 D HN 0.137 nan 8.370 nan 0.000 0.455 127 V N 0.680 120.600 119.914 0.010 0.000 2.287 127 V HA -0.280 3.840 4.120 0.000 0.000 0.248 127 V C 2.198 178.306 176.094 0.024 0.000 1.053 127 V CA 1.451 63.729 62.300 -0.037 0.000 1.027 127 V CB -0.738 30.990 31.823 -0.159 0.000 0.646 127 V HN 0.135 nan 8.190 nan 0.000 0.447 128 Y N 1.096 121.368 120.300 -0.047 0.000 2.165 128 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 128 Y C 2.608 178.528 175.900 0.032 0.000 1.155 128 Y CA 1.859 59.971 58.100 0.020 0.000 1.164 128 Y CB -0.507 37.974 38.460 0.035 0.000 0.978 128 Y HN 0.308 nan 8.280 nan 0.000 0.513 129 N N -0.488 118.324 118.700 0.186 0.000 2.166 129 N HA -0.127 4.613 4.740 0.000 0.000 0.186 129 N C 1.797 177.338 175.510 0.052 0.000 1.019 129 N CA 1.341 54.454 53.050 0.106 0.000 0.856 129 N CB -0.484 38.058 38.487 0.092 0.000 0.993 129 N HN 0.364 nan 8.380 nan 0.000 0.426 130 A N -0.242 122.602 122.820 0.039 0.000 2.178 130 A HA 0.101 4.421 4.320 0.000 0.000 0.211 130 A C 0.835 178.427 177.584 0.013 0.000 1.157 130 A CA 0.307 52.355 52.037 0.018 0.000 0.780 130 A CB -0.149 18.858 19.000 0.012 0.000 0.828 130 A HN 0.100 nan 8.150 nan 0.000 0.476 131 T N 0.712 115.270 114.554 0.007 0.000 2.794 131 T HA 0.189 4.539 4.350 0.000 0.000 0.296 131 T C 0.544 175.211 174.700 -0.054 0.000 0.949 131 T CA -0.066 62.045 62.100 0.018 0.000 1.101 131 T CB 1.292 70.194 68.868 0.056 0.000 0.905 131 T HN 0.261 nan 8.240 nan 0.000 0.516 132 D N 1.737 122.104 120.400 -0.056 0.000 2.149 132 D HA 0.046 4.686 4.640 0.000 0.000 0.206 132 D C -0.392 175.593 176.300 -0.526 0.000 0.967 132 D CA 1.234 55.106 54.000 -0.213 0.000 0.848 132 D CB 0.315 41.103 40.800 -0.020 0.000 0.998 132 D HN 0.563 nan 8.370 nan 0.000 0.474 133 Y N -1.288 119.006 120.300 -0.010 0.000 2.534 133 Y HA 0.426 4.977 4.550 0.000 0.000 0.345 133 Y C -0.546 175.292 175.900 -0.103 0.000 1.031 133 Y CA -1.108 56.963 58.100 -0.048 0.000 1.022 133 Y CB 2.071 40.501 38.460 -0.051 0.000 1.292 133 Y HN -0.419 nan 8.280 nan 0.000 0.459 134 V N 4.292 124.198 119.914 -0.013 0.000 2.483 134 V HA 0.569 4.689 4.120 0.000 0.000 0.295 134 V C -0.668 175.333 176.094 -0.155 0.000 1.035 134 V CA -0.711 61.437 62.300 -0.253 0.000 0.896 134 V CB 1.718 33.334 31.823 -0.346 0.000 0.986 134 V HN 0.639 nan 8.190 nan 0.000 0.447 135 I N 5.857 126.295 120.570 -0.219 0.000 2.656 135 I HA 0.582 4.752 4.170 0.000 0.000 0.292 135 I C -2.700 173.267 176.117 -0.249 0.000 1.144 135 I CA -2.223 58.965 61.300 -0.187 0.000 1.038 135 I CB 3.172 41.095 38.000 -0.130 0.000 1.244 135 I HN 0.451 nan 8.210 nan 0.000 0.420 136 P HA 0.263 nan 4.420 nan 0.000 0.266 136 P C -1.566 175.564 177.300 -0.284 0.000 1.193 136 P CA -0.079 62.676 63.100 -0.574 0.000 0.770 136 P CB 0.600 31.559 31.700 -1.235 0.000 0.836 137 A N 3.071 125.818 122.820 -0.122 0.000 2.488 137 A HA 0.548 4.868 4.320 0.000 0.000 0.295 137 A C -1.106 176.498 177.584 0.033 0.000 1.045 137 A CA -0.621 51.399 52.037 -0.028 0.000 0.703 137 A CB 0.759 19.752 19.000 -0.010 0.000 1.271 137 A HN 0.386 nan 8.150 nan 0.000 0.400 138 L N 1.500 122.727 121.223 0.006 0.000 2.350 138 L HA 0.525 4.865 4.340 0.000 0.000 0.275 138 L C 0.538 177.357 176.870 -0.086 0.000 1.099 138 L CA -0.353 54.465 54.840 -0.037 0.000 0.808 138 L CB 1.352 43.376 42.059 -0.058 0.000 1.149 138 L HN 0.832 nan 8.230 nan 0.000 0.442 139 E N 2.050 122.185 120.200 -0.109 0.000 2.191 139 E HA 0.388 4.738 4.350 0.000 0.000 0.274 139 E C -1.492 175.009 176.600 -0.165 0.000 0.948 139 E CA -0.968 55.355 56.400 -0.128 0.000 0.802 139 E CB 2.105 31.747 29.700 -0.096 0.000 1.137 139 E HN 0.301 nan 8.360 nan 0.000 0.397 140 L N 6.515 127.628 121.223 -0.184 0.000 2.265 140 L HA 0.427 4.767 4.340 0.000 0.000 0.289 140 L C -0.677 176.072 176.870 -0.202 0.000 1.033 140 L CA -0.276 54.419 54.840 -0.243 0.000 0.814 140 L CB 0.733 42.593 42.059 -0.333 0.000 1.203 140 L HN 0.459 nan 8.230 nan 0.000 0.423 141 I N 0.953 121.419 120.570 -0.172 0.000 2.822 141 I HA 0.804 4.974 4.170 0.000 0.000 0.312 141 I C -0.744 175.324 176.117 -0.082 0.000 1.011 141 I CA -0.578 60.664 61.300 -0.097 0.000 1.105 141 I CB 1.965 39.925 38.000 -0.067 0.000 1.291 141 I HN 0.469 nan 8.210 nan 0.000 0.474 142 D N 1.539 121.938 120.400 -0.002 0.000 2.665 142 D HA 0.752 5.392 4.640 0.000 0.000 0.287 142 D C -1.887 174.461 176.300 0.079 0.000 1.266 142 D CA -0.407 53.623 54.000 0.050 0.000 0.830 142 D CB 2.498 43.382 40.800 0.140 0.000 1.356 142 D HN 0.963 nan 8.370 nan 0.000 0.437 143 A N 1.121 123.997 122.820 0.094 0.000 2.375 143 A HA 0.594 4.914 4.320 0.000 0.000 0.295 143 A C -0.100 177.548 177.584 0.106 0.000 1.066 143 A CA -0.440 51.650 52.037 0.087 0.000 0.722 143 A CB 1.444 20.474 19.000 0.050 0.000 1.206 143 A HN 0.374 nan 8.150 nan 0.000 0.435 144 R N 0.370 120.935 120.500 0.109 0.000 2.280 144 R HA 0.197 4.537 4.340 0.000 0.000 0.195 144 R C -0.191 176.139 176.300 0.050 0.000 0.935 144 R CA 0.597 56.745 56.100 0.081 0.000 1.033 144 R CB -0.026 30.307 30.300 0.055 0.000 0.964 144 R HN 0.668 nan 8.270 nan 0.000 0.489 145 C N 0.374 119.708 119.300 0.056 0.000 2.341 145 C HA 0.318 4.779 4.460 0.000 0.000 0.338 145 C C 0.150 175.195 174.990 0.091 0.000 1.257 145 C CA -1.206 57.849 59.018 0.062 0.000 1.883 145 C CB 0.377 28.143 27.740 0.044 0.000 2.334 145 C HN 0.437 nan 8.230 nan 0.000 0.524 146 H N 2.474 121.552 119.070 0.013 0.000 2.815 146 H HA 0.205 4.761 4.556 0.000 0.000 0.350 146 H C 0.156 175.491 175.328 0.012 0.000 1.080 146 H CA 0.903 56.958 56.048 0.012 0.000 1.433 146 H CB 0.454 30.221 29.762 0.008 0.000 1.432 146 H HN 0.645 nan 8.280 nan 0.000 0.592 147 N N 4.676 122.986 118.700 -0.650 0.000 2.558 147 N HA 0.193 4.933 4.740 0.000 0.000 0.242 147 N C -0.713 174.512 175.510 -0.474 0.000 0.979 147 N CA -0.378 52.433 53.050 -0.399 0.000 0.931 147 N CB 0.083 38.423 38.487 -0.245 0.000 1.122 147 N HN 0.536 nan 8.380 nan 0.000 0.508 156 R N 0.715 121.106 120.500 -0.181 0.000 2.317 156 R HA 0.239 4.579 4.340 0.000 0.000 0.208 156 R C 1.376 177.564 176.300 -0.188 0.000 0.914 156 R CA 0.284 56.224 56.100 -0.265 0.000 1.060 156 R CB 0.223 30.576 30.300 0.088 0.000 1.015 156 R HN 0.285 nan 8.270 nan 0.000 0.498 157 K N 0.611 120.931 120.400 -0.134 0.000 2.281 157 K HA -0.116 4.204 4.320 0.000 0.000 0.203 157 K C 1.931 178.453 176.600 -0.129 0.000 1.046 157 K CA 0.907 57.142 56.287 -0.088 0.000 0.938 157 K CB -0.102 32.352 32.500 -0.076 0.000 0.737 157 K HN -0.008 nan 8.250 nan 0.000 0.458 158 V N 0.644 120.398 119.914 -0.267 0.000 2.407 158 V HA -0.233 3.888 4.120 0.000 0.000 0.248 158 V C 1.593 177.581 176.094 -0.177 0.000 1.055 158 V CA 1.647 63.795 62.300 -0.254 0.000 1.049 158 V CB -0.377 31.256 31.823 -0.316 0.000 0.662 158 V HN 0.160 nan 8.190 nan 0.000 0.455 159 F N 0.966 120.883 119.950 -0.055 0.000 2.161 159 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 159 F C 2.356 178.109 175.800 -0.077 0.000 1.089 159 F CA 1.562 59.513 58.000 -0.081 0.000 1.282 159 F CB -1.220 37.758 39.000 -0.036 0.000 1.010 159 F HN 0.292 nan 8.300 nan 0.000 0.485 160 D N -0.532 119.943 120.400 0.126 0.000 2.097 160 D HA -0.122 4.518 4.640 0.000 0.000 0.197 160 D C 2.268 178.583 176.300 0.024 0.000 0.984 160 D CA 1.903 55.943 54.000 0.068 0.000 0.826 160 D CB -0.837 39.996 40.800 0.055 0.000 0.973 160 D HN 0.216 nan 8.370 nan 0.000 0.460 161 T N 1.484 116.036 114.554 -0.004 0.000 2.708 161 T HA -0.077 4.273 4.350 0.000 0.000 0.266 161 T C 2.270 176.952 174.700 -0.030 0.000 1.037 161 T CA 0.573 62.667 62.100 -0.009 0.000 1.146 161 T CB -0.213 68.637 68.868 -0.029 0.000 0.865 161 T HN 0.133 nan 8.240 nan 0.000 0.435 162 I N 0.955 121.463 120.570 -0.104 0.000 2.179 162 I HA -0.181 3.989 4.170 0.000 0.000 0.242 162 I C 2.709 178.708 176.117 -0.197 0.000 1.088 162 I CA 1.017 62.155 61.300 -0.270 0.000 1.357 162 I CB -0.359 37.302 38.000 -0.564 0.000 1.051 162 I HN 0.179 nan 8.210 nan 0.000 0.409 163 S N -0.135 115.501 115.700 -0.108 0.000 2.382 163 S HA -0.216 4.254 4.470 0.000 0.000 0.228 163 S C 1.331 175.986 174.600 0.091 0.000 1.027 163 S CA 1.291 59.470 58.200 -0.036 0.000 0.991 163 S CB -0.336 62.852 63.200 -0.019 0.000 0.823 163 S HN 0.404 nan 8.310 nan 0.000 0.469 164 D N 1.678 122.144 120.400 0.109 0.000 2.663 164 D HA 0.045 4.685 4.640 0.000 0.000 0.243 164 D C 0.224 176.746 176.300 0.371 0.000 1.218 164 D CA -0.106 54.047 54.000 0.256 0.000 0.846 164 D CB -1.295 39.593 40.800 0.146 0.000 1.014 164 D HN 0.103 nan 8.370 nan 0.000 0.476 165 N N 1.068 119.955 118.700 0.313 0.000 2.716 165 N HA -0.326 4.414 4.740 0.000 0.000 0.250 165 N C 0.203 175.768 175.510 0.093 0.000 1.033 165 N CA 1.043 54.183 53.050 0.150 0.000 0.727 165 N CB -1.447 37.030 38.487 -0.015 0.000 0.950 165 N HN 0.376 nan 8.380 nan 0.000 0.541 166 A N -1.295 121.564 122.820 0.066 0.000 2.832 166 A HA 0.129 4.449 4.320 0.000 0.000 0.280 166 A C 1.566 179.183 177.584 0.055 0.000 1.464 166 A CA 1.850 53.917 52.037 0.050 0.000 0.804 166 A CB -2.176 16.875 19.000 0.084 0.000 1.020 166 A HN 2.317 nan 8.150 nan 0.000 0.563 167 A N -2.735 120.130 122.820 0.075 0.000 2.952 167 A HA -0.217 4.103 4.320 0.000 0.000 0.252 167 A C 0.242 177.859 177.584 0.055 0.000 1.323 167 A CA 1.226 53.305 52.037 0.069 0.000 0.957 167 A CB -2.479 16.539 19.000 0.031 0.000 1.130 167 A HN 1.770 nan 8.150 nan 0.000 0.799 168 N N -0.644 118.085 118.700 0.048 0.000 2.454 168 N HA 0.557 5.297 4.740 0.000 0.000 0.254 168 N C 0.969 176.498 175.510 0.031 0.000 1.228 168 N CA 0.893 53.948 53.050 0.008 0.000 0.900 168 N CB 1.168 39.640 38.487 -0.025 0.000 1.089 168 N HN 1.037 nan 8.380 nan 0.000 0.449 169 A N 0.123 122.954 122.820 0.018 0.000 1.570 169 A HA 0.485 4.805 4.320 0.000 0.000 0.212 169 A C 0.514 178.182 177.584 0.141 0.000 1.855 169 A CA 0.631 52.747 52.037 0.131 0.000 1.415 169 A CB -0.098 18.972 19.000 0.117 0.000 1.376 169 A HN 0.669 nan 8.150 nan 0.000 0.370 170 G N -0.991 107.797 108.800 -0.019 0.000 2.690 170 G HA2 0.573 4.533 3.960 0.000 0.000 0.291 170 G HA3 0.573 4.533 3.960 0.000 0.000 0.291 170 G C -1.824 172.983 174.900 -0.154 0.000 1.403 170 G CA -0.253 44.863 45.100 0.026 0.000 0.864 170 G HN 0.754 nan 8.290 nan 0.000 0.480 171 V N 0.472 120.255 119.914 -0.219 0.000 2.733 171 V HA 0.527 4.647 4.120 0.000 0.000 0.306 171 V C -0.878 175.140 176.094 -0.127 0.000 1.084 171 V CA -0.518 61.576 62.300 -0.344 0.000 0.905 171 V CB 1.787 33.073 31.823 -0.895 0.000 1.010 171 V HN 0.676 nan 8.190 nan 0.000 0.424 172 I N 5.286 125.820 120.570 -0.060 0.000 2.411 172 I HA 0.469 4.639 4.170 0.000 0.000 0.284 172 I C -0.460 175.659 176.117 0.004 0.000 1.012 172 I CA -0.201 61.108 61.300 0.015 0.000 1.119 172 I CB 1.499 39.501 38.000 0.004 0.000 1.261 172 I HN 0.324 nan 8.210 nan 0.000 0.448 173 L N 5.621 126.860 121.223 0.027 0.000 2.357 173 L HA 0.928 5.268 4.340 0.000 0.000 0.273 173 L C 0.692 177.545 176.870 -0.028 0.000 1.080 173 L CA -0.275 54.563 54.840 -0.003 0.000 0.803 173 L CB 1.461 43.533 42.059 0.022 0.000 1.174 173 L HN 0.821 nan 8.230 nan 0.000 0.443 174 G N -0.023 108.734 108.800 -0.073 0.000 2.428 174 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 174 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 174 G C -0.526 174.300 174.900 -0.124 0.000 1.303 174 G CA 0.167 45.224 45.100 -0.072 0.000 0.825 174 G HN 1.021 nan 8.290 nan 0.000 0.484 175 G N -0.613 108.132 108.800 -0.093 0.000 2.542 175 G HA2 0.110 4.071 3.960 0.000 0.000 0.235 175 G HA3 0.110 4.071 3.960 0.000 0.000 0.235 175 G C 0.094 174.937 174.900 -0.094 0.000 1.286 175 G CA 0.470 45.508 45.100 -0.104 0.000 0.904 175 G HN 1.166 nan 8.290 nan 0.000 0.577 176 R N 1.690 122.132 120.500 -0.097 0.000 2.229 176 R HA 0.524 4.864 4.340 0.000 0.000 0.332 176 R C -2.270 173.984 176.300 -0.077 0.000 0.989 176 R CA -1.700 54.361 56.100 -0.066 0.000 0.842 176 R CB 1.516 31.800 30.300 -0.026 0.000 1.119 176 R HN 0.448 nan 8.270 nan 0.000 0.456 177 P HA 0.145 nan 4.420 nan 0.000 0.281 177 P C -0.605 176.742 177.300 0.079 0.000 1.252 177 P CA -0.078 62.981 63.100 -0.069 0.000 0.778 177 P CB 0.811 32.340 31.700 -0.286 0.000 0.895 178 I N -0.610 120.060 120.570 0.167 0.000 2.785 178 I HA 0.557 4.727 4.170 0.000 0.000 0.302 178 I C -0.280 175.936 176.117 0.164 0.000 1.069 178 I CA -1.597 59.806 61.300 0.172 0.000 1.045 178 I CB 2.184 40.224 38.000 0.067 0.000 1.236 178 I HN -0.095 nan 8.210 nan 0.000 0.429 179 K N 4.317 124.752 120.400 0.058 0.000 2.382 179 K HA 0.229 4.549 4.320 0.000 0.000 0.275 179 K C -1.715 174.863 176.600 -0.037 0.000 1.009 179 K CA -1.914 54.313 56.287 -0.099 0.000 0.970 179 K CB 0.681 33.130 32.500 -0.086 0.000 0.934 179 K HN 0.456 nan 8.250 nan 0.000 0.479 180 P HA -0.135 nan 4.420 nan 0.000 0.220 180 P C 0.020 177.385 177.300 0.108 0.000 1.148 180 P CA 1.241 64.294 63.100 -0.078 0.000 0.803 180 P CB 0.341 31.867 31.700 -0.290 0.000 0.782 181 D N -0.391 120.099 120.400 0.149 0.000 2.340 181 D HA -0.056 4.584 4.640 0.000 0.000 0.220 181 D C 1.780 178.162 176.300 0.136 0.000 1.039 181 D CA 0.313 54.435 54.000 0.205 0.000 0.866 181 D CB 0.118 41.019 40.800 0.168 0.000 0.913 181 D HN 0.218 nan 8.370 nan 0.000 0.523 182 E N 0.810 121.071 120.200 0.101 0.000 2.077 182 E HA -0.120 4.230 4.350 0.000 0.000 0.193 182 E C 0.413 177.068 176.600 0.090 0.000 0.989 182 E CA 1.033 57.482 56.400 0.082 0.000 0.800 182 E CB 0.144 29.885 29.700 0.068 0.000 0.746 182 E HN 0.286 nan 8.360 nan 0.000 0.452 183 L N -2.929 118.359 121.223 0.108 0.000 2.630 183 L HA 0.516 4.856 4.340 0.000 0.000 0.258 183 L C -0.961 175.998 176.870 0.148 0.000 1.072 183 L CA -1.279 53.628 54.840 0.111 0.000 0.885 183 L CB 0.695 42.809 42.059 0.091 0.000 1.502 183 L HN -0.328 nan 8.230 nan 0.000 0.406 184 D N 0.576 121.068 120.400 0.153 0.000 2.338 184 D HA 0.260 4.900 4.640 0.000 0.000 0.255 184 D C 0.924 177.303 176.300 0.131 0.000 1.237 184 D CA 0.189 54.298 54.000 0.182 0.000 0.883 184 D CB 0.826 41.760 40.800 0.223 0.000 1.087 184 D HN 0.677 nan 8.370 nan 0.000 0.485 185 L N 3.714 124.990 121.223 0.087 0.000 2.265 185 L HA -0.095 4.245 4.340 0.000 0.000 0.215 185 L C 2.346 179.102 176.870 -0.191 0.000 1.117 185 L CA 0.613 55.433 54.840 -0.033 0.000 0.782 185 L CB -0.241 41.815 42.059 -0.004 0.000 0.914 185 L HN 0.345 nan 8.230 nan 0.000 0.441 186 R N -0.647 119.695 120.500 -0.263 0.000 2.152 186 R HA -0.167 4.173 4.340 0.000 0.000 0.232 186 R C 1.349 177.336 176.300 -0.522 0.000 1.117 186 R CA 1.540 57.378 56.100 -0.437 0.000 0.981 186 R CB -0.193 29.856 30.300 -0.417 0.000 0.870 186 R HN 0.404 nan 8.270 nan 0.000 0.451 187 W N 0.493 121.718 121.300 -0.124 0.000 3.123 187 W HA 0.314 4.974 4.660 -0.000 0.000 0.383 187 W C -0.160 176.303 176.519 -0.094 0.000 1.102 187 W CA -0.743 56.544 57.345 -0.098 0.000 1.865 187 W CB 0.348 29.779 29.460 -0.048 0.000 1.111 187 W HN -0.136 nan 8.180 nan 0.000 0.621 188 I N 1.724 122.300 120.570 0.009 0.000 2.683 188 I HA -0.067 4.103 4.170 0.000 0.000 0.286 188 I C 0.700 176.765 176.117 -0.086 0.000 1.175 188 I CA 1.077 62.384 61.300 0.012 0.000 1.429 188 I CB 0.298 38.306 38.000 0.013 0.000 1.371 188 I HN -0.220 nan 8.210 nan 0.000 0.569 189 S N 4.338 120.083 115.700 0.076 0.000 2.599 189 S HA 0.902 5.372 4.470 0.000 0.000 0.294 189 S C -0.664 174.031 174.600 0.158 0.000 1.094 189 S CA -0.704 57.551 58.200 0.092 0.000 0.931 189 S CB 2.223 65.495 63.200 0.120 0.000 1.093 189 S HN 0.763 nan 8.310 nan 0.000 0.488 190 A N 1.515 124.419 122.820 0.140 0.000 2.572 190 A HA 0.786 5.106 4.320 0.000 0.000 0.295 190 A C -1.905 175.656 177.584 -0.039 0.000 1.072 190 A CA -0.697 51.306 52.037 -0.056 0.000 0.691 190 A CB 0.947 19.666 19.000 -0.469 0.000 1.291 190 A HN 0.689 nan 8.150 nan 0.000 0.404 191 L N 2.179 123.381 121.223 -0.035 0.000 2.319 191 L HA 0.538 4.878 4.340 0.000 0.000 0.281 191 L C -0.067 176.780 176.870 -0.038 0.000 1.005 191 L CA -0.199 54.602 54.840 -0.065 0.000 0.828 191 L CB 1.725 43.767 42.059 -0.029 0.000 1.227 191 L HN 0.827 nan 8.230 nan 0.000 0.415 192 M N 4.266 123.806 119.600 -0.101 0.000 2.094 192 M HA 0.369 4.849 4.480 0.000 0.000 0.348 192 M C -1.448 174.851 176.300 -0.002 0.000 1.267 192 M CA -0.308 55.002 55.300 0.016 0.000 1.125 192 M CB 0.341 32.944 32.600 0.005 0.000 1.527 192 M HN 0.417 nan 8.290 nan 0.000 0.447 193 Y N 3.711 124.062 120.300 0.084 0.000 2.310 193 Y HA 0.468 5.018 4.550 -0.000 0.000 0.326 193 Y C 0.147 176.016 175.900 -0.051 0.000 1.151 193 Y CA -0.512 57.604 58.100 0.026 0.000 1.195 193 Y CB 1.025 39.506 38.460 0.035 0.000 1.210 193 Y HN 0.562 nan 8.280 nan 0.000 0.483 194 R N 2.872 123.341 120.500 -0.051 0.000 2.476 194 R HA 0.268 4.608 4.340 0.000 0.000 0.305 194 R C -0.769 175.401 176.300 -0.217 0.000 0.965 194 R CA -0.491 55.363 56.100 -0.410 0.000 0.867 194 R CB 0.447 30.370 30.300 -0.629 0.000 1.176 194 R HN 0.903 nan 8.270 nan 0.000 0.447 195 N N 2.927 121.511 118.700 -0.193 0.000 2.735 195 N HA -0.207 4.533 4.740 0.000 0.000 0.248 195 N C 0.508 175.998 175.510 -0.032 0.000 1.083 195 N CA 1.662 54.654 53.050 -0.096 0.000 0.703 195 N CB -1.092 37.331 38.487 -0.107 0.000 1.005 195 N HN 1.099 nan 8.380 nan 0.000 0.550 196 G N -2.795 106.014 108.800 0.014 0.000 2.175 196 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 196 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 196 G C 0.007 175.014 174.900 0.178 0.000 0.982 196 G CA 0.755 45.887 45.100 0.054 0.000 0.641 196 G HN 1.376 nan 8.290 nan 0.000 0.527 197 V N -1.600 118.406 119.914 0.153 0.000 2.735 197 V HA 0.804 4.924 4.120 0.000 0.000 0.310 197 V C 0.554 176.610 176.094 -0.063 0.000 1.061 197 V CA -1.771 60.578 62.300 0.082 0.000 0.913 197 V CB 1.941 33.764 31.823 -0.001 0.000 1.005 197 V HN 0.340 nan 8.190 nan 0.000 0.428 198 I N 3.620 124.023 120.570 -0.277 0.000 2.505 198 I HA 0.201 4.371 4.170 0.000 0.000 0.287 198 I C 1.210 177.199 176.117 -0.214 0.000 1.104 198 I CA 0.189 61.216 61.300 -0.456 0.000 1.387 198 I CB 0.690 38.384 38.000 -0.511 0.000 1.404 198 I HN 0.781 nan 8.210 nan 0.000 0.528 199 E N 4.765 124.869 120.200 -0.161 0.000 2.251 199 E HA 0.125 4.475 4.350 0.000 0.000 0.194 199 E C 0.143 176.694 176.600 -0.081 0.000 0.964 199 E CA 0.698 57.042 56.400 -0.092 0.000 0.868 199 E CB 0.609 30.277 29.700 -0.053 0.000 0.828 199 E HN 0.576 nan 8.360 nan 0.000 0.481 200 E N 0.242 120.386 120.200 -0.094 0.000 2.413 200 E HA 0.321 4.671 4.350 0.000 0.000 0.277 200 E C -0.447 176.097 176.600 -0.093 0.000 0.958 200 E CA -0.351 56.002 56.400 -0.078 0.000 0.779 200 E CB 2.161 31.822 29.700 -0.064 0.000 1.278 200 E HN 0.062 nan 8.360 nan 0.000 0.456 201 T N -2.097 112.421 114.554 -0.060 0.000 2.883 201 T HA 0.918 5.268 4.350 0.000 0.000 0.296 201 T C 0.055 174.774 174.700 0.032 0.000 1.117 201 T CA -0.551 61.531 62.100 -0.031 0.000 1.006 201 T CB 2.351 71.204 68.868 -0.026 0.000 1.191 201 T HN 0.603 nan 8.240 nan 0.000 0.508 202 G N -0.380 108.489 108.800 0.116 0.000 2.523 202 G HA2 0.558 4.518 3.960 0.000 0.000 0.291 202 G HA3 0.558 4.518 3.960 0.000 0.000 0.291 202 G C -2.008 173.039 174.900 0.245 0.000 1.450 202 G CA -0.570 44.664 45.100 0.224 0.000 0.790 202 G HN 1.032 nan 8.290 nan 0.000 0.496 203 V N 0.376 120.308 119.914 0.030 0.000 2.656 203 V HA 0.619 4.739 4.120 0.000 0.000 0.307 203 V C 1.204 176.857 176.094 -0.736 0.000 1.051 203 V CA 0.102 62.205 62.300 -0.328 0.000 0.893 203 V CB 1.468 33.138 31.823 -0.254 0.000 0.999 203 V HN 1.484 nan 8.190 nan 0.000 0.426 204 A N 2.978 125.116 122.820 -1.136 0.000 2.070 204 A HA 0.019 4.339 4.320 0.000 0.000 0.220 204 A C 2.149 179.410 177.584 -0.539 0.000 1.159 204 A CA 1.779 53.117 52.037 -1.165 0.000 0.656 204 A CB -0.337 18.151 19.000 -0.854 0.000 0.800 204 A HN 1.291 nan 8.150 nan 0.000 0.453 205 A N -0.341 122.163 122.820 -0.527 0.000 2.070 205 A HA 0.132 4.453 4.320 0.000 0.000 0.220 205 A C 2.249 179.682 177.584 -0.252 0.000 1.159 205 A CA 1.526 53.319 52.037 -0.406 0.000 0.656 205 A CB -1.199 17.473 19.000 -0.546 0.000 0.800 205 A HN 0.770 nan 8.150 nan 0.000 0.453 206 G N -0.615 108.055 108.800 -0.216 0.000 2.516 206 G HA2 0.027 3.987 3.960 0.000 0.000 0.221 206 G HA3 0.027 3.987 3.960 0.000 0.000 0.221 206 G C 0.568 175.452 174.900 -0.026 0.000 1.107 206 G CA 0.965 46.014 45.100 -0.084 0.000 0.747 206 G HN 0.358 nan 8.290 nan 0.000 0.567 207 V N 1.905 121.807 119.914 -0.020 0.000 2.299 207 V HA 0.282 4.402 4.120 0.000 0.000 0.255 207 V C 0.800 176.885 176.094 -0.016 0.000 1.100 207 V CA -0.329 61.985 62.300 0.024 0.000 0.938 207 V CB -0.092 31.796 31.823 0.108 0.000 1.139 207 V HN 0.422 nan 8.190 nan 0.000 0.490 208 L N 3.665 124.863 121.223 -0.041 0.000 4.001 208 L HA -0.356 3.984 4.340 0.000 0.000 0.413 208 L C 1.084 177.935 176.870 -0.032 0.000 1.185 208 L CA 0.781 55.588 54.840 -0.055 0.000 0.963 208 L CB -2.352 39.663 42.059 -0.074 0.000 1.976 208 L HN 0.888 nan 8.230 nan 0.000 0.939 209 N N -2.825 115.846 118.700 -0.049 0.000 2.961 209 N HA -0.243 4.497 4.740 0.000 0.000 0.223 209 N C 0.272 175.775 175.510 -0.011 0.000 0.866 209 N CA 1.603 54.622 53.050 -0.051 0.000 1.030 209 N CB -0.544 37.929 38.487 -0.023 0.000 1.037 209 N HN 0.684 nan 8.380 nan 0.000 0.608 210 H N -1.537 117.491 119.070 -0.069 0.000 3.154 210 H HA 0.133 4.689 4.556 0.000 0.000 0.330 210 H C -2.539 172.790 175.328 0.001 0.000 1.033 210 H CA -1.286 54.741 56.048 -0.035 0.000 1.393 210 H CB 1.567 31.317 29.762 -0.021 0.000 1.951 210 H HN -0.214 nan 8.280 nan 0.000 0.466 211 P HA -0.039 nan 4.420 nan 0.000 0.228 211 P C 0.911 178.398 177.300 0.311 0.000 1.151 211 P CA 1.031 64.262 63.100 0.218 0.000 0.770 211 P CB 0.161 31.980 31.700 0.198 0.000 0.786 212 A N -0.411 122.644 122.820 0.391 0.000 2.169 212 A HA -0.053 4.267 4.320 0.000 0.000 0.212 212 A C 2.108 179.575 177.584 -0.195 0.000 1.153 212 A CA 0.566 52.476 52.037 -0.212 0.000 0.756 212 A CB -0.980 17.944 19.000 -0.126 0.000 0.813 212 A HN 0.061 nan 8.150 nan 0.000 0.471 213 N N 0.900 119.581 118.700 -0.032 0.000 2.120 213 N HA -0.132 4.608 4.740 0.000 0.000 0.188 213 N C 1.837 177.332 175.510 -0.025 0.000 1.024 213 N CA 1.561 54.572 53.050 -0.065 0.000 0.852 213 N CB -0.642 37.827 38.487 -0.031 0.000 1.003 213 N HN 0.462 nan 8.380 nan 0.000 0.424 214 G N 0.417 109.210 108.800 -0.012 0.000 2.448 214 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 214 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 214 G C 1.684 176.674 174.900 0.150 0.000 1.127 214 G CA 0.704 45.849 45.100 0.073 0.000 0.766 214 G HN 0.200 nan 8.290 nan 0.000 0.552 215 V N 1.367 121.260 119.914 -0.035 0.000 2.307 215 V HA -0.109 4.011 4.120 0.000 0.000 0.245 215 V C 3.280 179.340 176.094 -0.057 0.000 1.045 215 V CA 1.950 64.198 62.300 -0.087 0.000 1.024 215 V CB -0.866 30.774 31.823 -0.304 0.000 0.651 215 V HN 0.455 nan 8.190 nan 0.000 0.449 216 A N -0.648 122.136 122.820 -0.060 0.000 1.877 216 A HA -0.282 4.038 4.320 0.000 0.000 0.216 216 A C 1.983 179.570 177.584 0.005 0.000 1.186 216 A CA 1.919 53.928 52.037 -0.047 0.000 0.620 216 A CB -1.015 17.947 19.000 -0.064 0.000 0.822 216 A HN 0.745 nan 8.150 nan 0.000 0.443 217 W N 0.479 121.711 121.300 -0.113 0.000 2.338 217 W HA -0.209 4.451 4.660 -0.000 0.000 0.304 217 W C 1.682 178.124 176.519 -0.128 0.000 1.212 217 W CA 1.960 59.251 57.345 -0.091 0.000 1.264 217 W CB -0.288 29.140 29.460 -0.053 0.000 1.142 217 W HN 0.303 nan 8.180 nan 0.000 0.512 218 L N 1.793 122.987 121.223 -0.050 0.000 2.017 218 L HA -0.025 4.315 4.340 0.000 0.000 0.208 218 L C 2.541 179.113 176.870 -0.497 0.000 1.073 218 L CA 2.887 57.484 54.840 -0.406 0.000 0.745 218 L CB -1.547 40.424 42.059 -0.147 0.000 0.894 218 L HN 0.077 nan 8.230 nan 0.000 0.432 219 A N -0.248 122.393 122.820 -0.299 0.000 1.917 219 A HA -0.254 4.066 4.320 0.000 0.000 0.219 219 A C 2.066 179.474 177.584 -0.293 0.000 1.182 219 A CA 2.072 53.951 52.037 -0.264 0.000 0.633 219 A CB -0.872 18.031 19.000 -0.162 0.000 0.819 219 A HN 0.642 nan 8.150 nan 0.000 0.448 220 N N -0.193 118.320 118.700 -0.310 0.000 2.244 220 N HA -0.084 4.656 4.740 0.000 0.000 0.183 220 N C 1.505 176.775 175.510 -0.399 0.000 1.016 220 N CA 1.061 53.930 53.050 -0.302 0.000 0.866 220 N CB -0.207 38.132 38.487 -0.247 0.000 0.980 220 N HN 0.330 nan 8.380 nan 0.000 0.430 221 K N 0.931 120.964 120.400 -0.613 0.000 2.097 221 K HA 0.082 4.402 4.320 0.000 0.000 0.205 221 K C 2.021 178.380 176.600 -0.402 0.000 1.050 221 K CA 0.460 56.372 56.287 -0.624 0.000 0.938 221 K CB -0.357 31.542 32.500 -1.001 0.000 0.718 221 K HN 0.262 nan 8.250 nan 0.000 0.442 222 L N 0.240 121.208 121.223 -0.425 0.000 2.270 222 L HA 0.021 4.361 4.340 0.000 0.000 0.210 222 L C 2.415 179.227 176.870 -0.096 0.000 1.104 222 L CA 0.528 55.244 54.840 -0.207 0.000 0.804 222 L CB -0.557 41.301 42.059 -0.334 0.000 0.937 222 L HN 0.013 nan 8.230 nan 0.000 0.450 223 A N 1.353 124.064 122.820 -0.182 0.000 1.903 223 A HA -0.174 4.146 4.320 0.000 0.000 0.219 223 A C -0.019 177.463 177.584 -0.169 0.000 1.191 223 A CA 1.927 53.873 52.037 -0.151 0.000 0.638 223 A CB -1.881 17.024 19.000 -0.157 0.000 0.823 223 A HN 0.289 nan 8.150 nan 0.000 0.451 224 P HA -0.120 nan 4.420 nan 0.000 0.221 224 P C 0.234 177.300 177.300 -0.389 0.000 1.145 224 P CA 0.952 63.824 63.100 -0.380 0.000 0.795 224 P CB -0.177 31.179 31.700 -0.572 0.000 0.775 225 Y N -1.450 118.802 120.300 -0.081 0.000 2.470 225 Y HA 0.161 4.711 4.550 -0.000 0.000 0.284 225 Y C 0.631 176.505 175.900 -0.043 0.000 1.188 225 Y CA -0.434 57.635 58.100 -0.052 0.000 1.269 225 Y CB -0.882 37.550 38.460 -0.046 0.000 1.094 225 Y HN -0.070 nan 8.280 nan 0.000 0.518 226 D N 0.169 120.593 120.400 0.039 0.000 2.723 226 D HA -0.163 4.477 4.640 0.000 0.000 0.236 226 D C -1.154 175.164 176.300 0.030 0.000 1.138 226 D CA 0.390 54.401 54.000 0.019 0.000 0.676 226 D CB -1.038 39.774 40.800 0.021 0.000 1.069 226 D HN 0.059 nan 8.370 nan 0.000 0.430 227 V N 0.864 120.794 119.914 0.026 0.000 2.680 227 V HA 0.646 4.766 4.120 0.000 0.000 0.309 227 V C 0.429 176.497 176.094 -0.044 0.000 1.052 227 V CA -0.536 61.769 62.300 0.008 0.000 0.908 227 V CB 1.970 33.806 31.823 0.021 0.000 1.001 227 V HN 0.329 nan 8.190 nan 0.000 0.431 228 Q N 3.488 123.265 119.800 -0.038 0.000 2.528 228 Q HA 0.744 5.084 4.340 0.000 0.000 0.289 228 Q C -1.559 174.415 176.000 -0.043 0.000 1.091 228 Q CA -1.047 54.719 55.803 -0.061 0.000 0.797 228 Q CB 2.389 31.103 28.738 -0.040 0.000 1.466 228 Q HN 0.567 nan 8.270 nan 0.000 0.436 229 L N 2.008 123.197 121.223 -0.057 0.000 2.319 229 L HA 0.306 4.646 4.340 0.000 0.000 0.280 229 L C 0.138 177.021 176.870 0.021 0.000 1.099 229 L CA -0.484 54.357 54.840 0.001 0.000 0.828 229 L CB 0.460 42.508 42.059 -0.018 0.000 1.150 229 L HN 0.558 nan 8.230 nan 0.000 0.442 230 E N 2.158 122.386 120.200 0.046 0.000 2.283 230 E HA 0.406 4.756 4.350 0.000 0.000 0.271 230 E C -0.139 176.477 176.600 0.027 0.000 1.031 230 E CA -0.655 55.762 56.400 0.028 0.000 0.868 230 E CB 1.739 31.455 29.700 0.027 0.000 1.094 230 E HN 0.626 nan 8.360 nan 0.000 0.401 231 A N 0.693 123.524 122.820 0.017 0.000 2.565 231 A HA 0.341 4.661 4.320 0.000 0.000 0.237 231 A C 1.269 178.862 177.584 0.014 0.000 1.053 231 A CA 1.099 53.146 52.037 0.017 0.000 0.755 231 A CB -0.525 18.482 19.000 0.011 0.000 0.980 231 A HN 0.814 nan 8.150 nan 0.000 0.506 232 G N 1.072 109.883 108.800 0.018 0.000 2.213 232 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 232 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 232 G C 0.323 175.222 174.900 -0.001 0.000 0.991 232 G CA 0.454 45.556 45.100 0.004 0.000 0.629 232 G HN 0.955 nan 8.290 nan 0.000 0.517 233 Q N -0.034 119.780 119.800 0.023 0.000 2.394 233 Q HA 0.553 4.893 4.340 0.000 0.000 0.248 233 Q C 0.225 176.267 176.000 0.069 0.000 0.992 233 Q CA 0.163 55.989 55.803 0.038 0.000 0.888 233 Q CB 1.017 29.804 28.738 0.080 0.000 1.257 233 Q HN 0.505 nan 8.270 nan 0.000 0.462 234 I N 3.019 123.638 120.570 0.083 0.000 2.321 234 I HA 0.251 4.421 4.170 0.000 0.000 0.291 234 I C -0.551 175.687 176.117 0.202 0.000 0.998 234 I CA -0.569 60.816 61.300 0.142 0.000 1.227 234 I CB 0.982 39.079 38.000 0.162 0.000 1.368 234 I HN 0.334 nan 8.210 nan 0.000 0.466 235 I N 7.328 128.041 120.570 0.237 0.000 2.354 235 I HA 0.295 4.465 4.170 0.000 0.000 0.286 235 I C -0.263 176.041 176.117 0.311 0.000 1.007 235 I CA -0.729 60.732 61.300 0.268 0.000 1.167 235 I CB 1.201 39.345 38.000 0.241 0.000 1.320 235 I HN 0.349 nan 8.210 nan 0.000 0.458 236 L N 5.111 126.481 121.223 0.246 0.000 2.319 236 L HA 0.374 4.714 4.340 0.000 0.000 0.280 236 L C 1.518 178.541 176.870 0.254 0.000 1.099 236 L CA 0.504 55.475 54.840 0.218 0.000 0.828 236 L CB 1.338 43.474 42.059 0.128 0.000 1.150 236 L HN 0.769 nan 8.230 nan 0.000 0.442 237 G N 1.741 110.729 108.800 0.313 0.000 2.623 237 G HA2 0.438 4.398 3.960 0.000 0.000 0.214 237 G HA3 0.438 4.398 3.960 0.000 0.000 0.214 237 G C 0.562 175.580 174.900 0.197 0.000 1.138 237 G CA 0.606 45.888 45.100 0.303 0.000 0.794 237 G HN 1.020 nan 8.290 nan 0.000 0.535 238 G N -1.287 107.615 108.800 0.170 0.000 2.402 238 G HA2 0.279 4.239 3.960 0.000 0.000 0.666 238 G HA3 0.279 4.239 3.960 0.000 0.000 0.666 238 G C -0.589 174.383 174.900 0.120 0.000 1.402 238 G CA -0.054 45.114 45.100 0.113 0.000 0.920 238 G HN 0.676 nan 8.290 nan 0.000 0.651 239 S N -0.591 115.135 115.700 0.044 0.000 2.545 239 S HA 0.634 5.104 4.470 0.000 0.000 0.275 239 S C 1.081 175.707 174.600 0.044 0.000 1.299 239 S CA 0.117 58.292 58.200 -0.042 0.000 1.048 239 S CB 0.075 63.220 63.200 -0.092 0.000 0.938 239 S HN 1.412 nan 8.310 nan 0.000 0.496 240 F N 1.952 121.892 119.950 -0.016 0.000 2.641 240 F HA 0.382 4.909 4.527 0.000 0.000 0.302 240 F C 0.699 176.469 175.800 -0.051 0.000 1.098 240 F CA -0.684 57.293 58.000 -0.039 0.000 1.318 240 F CB -0.604 38.369 39.000 -0.045 0.000 1.035 240 F HN 0.449 nan 8.300 nan 0.000 0.551 241 T N -1.858 112.605 114.554 -0.152 0.000 2.916 241 T HA 0.537 4.887 4.350 0.000 0.000 0.292 241 T C -0.262 174.386 174.700 -0.087 0.000 1.055 241 T CA -1.050 60.986 62.100 -0.107 0.000 1.009 241 T CB 1.990 70.754 68.868 -0.172 0.000 1.118 241 T HN 0.199 nan 8.240 nan 0.000 0.497 242 R N 1.414 121.878 120.500 -0.059 0.000 2.694 242 R HA 0.344 4.684 4.340 0.000 0.000 0.268 242 R C -2.365 173.895 176.300 -0.067 0.000 1.061 242 R CA -1.252 54.816 56.100 -0.054 0.000 1.133 242 R CB -0.100 30.175 30.300 -0.041 0.000 1.020 242 R HN 0.474 nan 8.270 nan 0.000 0.475 243 P HA 0.063 nan 4.420 nan 0.000 0.275 243 P C -0.934 176.335 177.300 -0.052 0.000 1.228 243 P CA -0.160 62.894 63.100 -0.076 0.000 0.786 243 P CB 0.755 32.408 31.700 -0.079 0.000 0.927 244 V N 4.959 124.851 119.914 -0.038 0.000 2.448 244 V HA 0.334 4.454 4.120 0.000 0.000 0.295 244 V C -2.234 173.869 176.094 0.016 0.000 1.025 244 V CA -2.263 60.051 62.300 0.025 0.000 0.859 244 V CB 1.650 33.554 31.823 0.135 0.000 0.988 244 V HN 0.483 nan 8.190 nan 0.000 0.431 245 P HA 0.177 nan 4.420 nan 0.000 0.265 245 P C -0.719 176.574 177.300 -0.011 0.000 1.193 245 P CA 0.233 63.306 63.100 -0.045 0.000 0.765 245 P CB 0.526 32.202 31.700 -0.040 0.000 0.823 246 A N 4.080 126.776 122.820 -0.207 0.000 2.271 246 A HA 0.657 4.977 4.320 0.000 0.000 0.317 246 A C -0.124 177.223 177.584 -0.396 0.000 1.245 246 A CA -0.464 51.312 52.037 -0.434 0.000 0.857 246 A CB 0.462 18.643 19.000 -1.365 0.000 1.175 246 A HN 0.414 nan 8.150 nan 0.000 0.512 247 R N 1.122 121.495 120.500 -0.212 0.000 2.803 247 R HA 0.470 4.810 4.340 0.000 0.000 0.276 247 R C -0.257 176.058 176.300 0.025 0.000 0.978 247 R CA -0.851 55.202 56.100 -0.079 0.000 0.939 247 R CB 1.279 31.557 30.300 -0.037 0.000 1.179 247 R HN 0.757 nan 8.270 nan 0.000 0.472 248 K N 0.654 121.102 120.400 0.079 0.000 2.511 248 K HA 0.126 4.446 4.320 0.000 0.000 0.280 248 K C 0.560 177.226 176.600 0.109 0.000 1.008 248 K CA 1.596 57.965 56.287 0.137 0.000 1.050 248 K CB 0.060 32.622 32.500 0.103 0.000 0.889 248 K HN 0.741 nan 8.250 nan 0.000 0.484 249 G N 3.104 111.988 108.800 0.139 0.000 2.258 249 G HA2 -0.210 3.750 3.960 0.000 0.000 0.233 249 G HA3 -0.210 3.750 3.960 0.000 0.000 0.233 249 G C -0.412 174.546 174.900 0.098 0.000 1.006 249 G CA 0.077 45.234 45.100 0.095 0.000 0.620 249 G HN 0.711 nan 8.290 nan 0.000 0.511 250 D N 1.720 122.200 120.400 0.135 0.000 2.424 250 D HA 0.491 5.131 4.640 0.000 0.000 0.244 250 D C 0.396 176.807 176.300 0.185 0.000 1.134 250 D CA 0.844 54.892 54.000 0.080 0.000 0.881 250 D CB 1.088 41.913 40.800 0.042 0.000 1.191 250 D HN 0.129 nan 8.370 nan 0.000 0.445 251 T N 2.479 117.053 114.554 0.033 0.000 2.794 251 T HA 0.450 4.800 4.350 0.000 0.000 0.280 251 T C -0.190 174.502 174.700 -0.014 0.000 0.987 251 T CA -0.439 61.724 62.100 0.106 0.000 0.993 251 T CB 0.385 69.290 68.868 0.061 0.000 0.939 251 T HN 0.078 nan 8.240 nan 0.000 0.449 252 F N 1.667 121.715 119.950 0.163 0.000 2.480 252 F HA 0.489 5.016 4.527 0.000 0.000 0.329 252 F C 0.436 176.341 175.800 0.175 0.000 1.091 252 F CA -0.856 57.243 58.000 0.164 0.000 0.972 252 F CB 1.539 40.633 39.000 0.156 0.000 1.150 252 F HN 0.603 nan 8.300 nan 0.000 0.467 253 H N 1.742 120.975 119.070 0.272 0.000 3.018 253 H HA 0.623 5.179 4.556 0.000 0.000 0.334 253 H C -1.831 173.653 175.328 0.261 0.000 0.983 253 H CA -0.594 55.566 56.048 0.187 0.000 1.363 253 H CB 1.311 31.087 29.762 0.025 0.000 1.668 253 H HN 0.390 nan 8.280 nan 0.000 0.513 254 V N 4.950 124.954 119.914 0.150 0.000 2.357 254 V HA 0.145 4.265 4.120 0.000 0.000 0.284 254 V C -0.193 176.027 176.094 0.209 0.000 1.018 254 V CA -0.723 61.693 62.300 0.193 0.000 0.841 254 V CB 1.221 33.100 31.823 0.092 0.000 0.991 254 V HN 0.782 nan 8.190 nan 0.000 0.437 255 D N 3.586 124.162 120.400 0.294 0.000 2.396 255 D HA 0.235 4.875 4.640 0.000 0.000 0.225 255 D C -0.050 176.376 176.300 0.210 0.000 1.121 255 D CA -0.225 53.966 54.000 0.317 0.000 0.853 255 D CB 0.833 41.870 40.800 0.395 0.000 1.043 255 D HN 0.552 nan 8.370 nan 0.000 0.500 256 Y N 2.849 123.238 120.300 0.147 0.000 2.537 256 Y HA 0.254 4.804 4.550 0.000 0.000 0.303 256 Y C 1.932 177.906 175.900 0.124 0.000 1.176 256 Y CA 0.057 58.245 58.100 0.147 0.000 1.273 256 Y CB 0.330 38.867 38.460 0.128 0.000 1.110 256 Y HN 0.686 nan 8.280 nan 0.000 0.518 257 G N 2.083 111.030 108.800 0.245 0.000 2.591 257 G HA2 -0.506 3.454 3.960 0.000 0.000 0.298 257 G HA3 -0.506 3.454 3.960 0.000 0.000 0.298 257 G C 0.966 175.957 174.900 0.152 0.000 1.195 257 G CA 0.660 45.864 45.100 0.174 0.000 0.989 257 G HN 0.554 nan 8.290 nan 0.000 0.551 258 N N 0.686 119.460 118.700 0.124 0.000 2.571 258 N HA 0.094 4.834 4.740 0.000 0.000 0.189 258 N C 1.654 177.218 175.510 0.089 0.000 1.154 258 N CA 1.669 54.775 53.050 0.094 0.000 0.907 258 N CB -0.055 38.476 38.487 0.074 0.000 0.977 258 N HN 0.450 nan 8.380 nan 0.000 0.449 259 M N -0.222 119.449 119.600 0.119 0.000 2.431 259 M HA 0.288 4.768 4.480 0.000 0.000 0.237 259 M C 0.853 177.175 176.300 0.037 0.000 1.130 259 M CA 0.306 55.647 55.300 0.069 0.000 1.002 259 M CB -0.828 31.815 32.600 0.070 0.000 1.524 259 M HN 0.351 nan 8.290 nan 0.000 0.482 260 G N 1.076 109.935 108.800 0.098 0.000 2.615 260 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 260 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 260 G C -0.413 174.572 174.900 0.141 0.000 1.339 260 G CA -0.209 44.939 45.100 0.080 0.000 0.884 260 G HN 0.624 nan 8.290 nan 0.000 0.559 261 S N -1.393 114.354 115.700 0.078 0.000 2.627 261 S HA 0.850 5.320 4.470 0.000 0.000 0.283 261 S C -0.673 173.912 174.600 -0.025 0.000 1.127 261 S CA -0.576 57.669 58.200 0.076 0.000 0.863 261 S CB 2.332 65.511 63.200 -0.035 0.000 1.121 261 S HN 1.278 nan 8.310 nan 0.000 0.479 262 I N 1.224 121.775 120.570 -0.032 0.000 2.533 262 I HA 0.556 4.726 4.170 0.000 0.000 0.290 262 I C -0.566 175.486 176.117 -0.109 0.000 1.056 262 I CA -0.463 60.812 61.300 -0.042 0.000 1.057 262 I CB 2.356 40.385 38.000 0.048 0.000 1.240 262 I HN 0.633 nan 8.210 nan 0.000 0.423 263 S N 3.732 119.384 115.700 -0.080 0.000 2.632 263 S HA 0.850 5.320 4.470 0.000 0.000 0.289 263 S C -0.874 173.747 174.600 0.035 0.000 1.115 263 S CA -0.612 57.580 58.200 -0.013 0.000 0.889 263 S CB 2.393 65.587 63.200 -0.010 0.000 1.116 263 S HN 0.878 nan 8.310 nan 0.000 0.486 264 C N 0.626 119.977 119.300 0.086 0.000 3.275 264 C HA 0.840 5.300 4.460 0.000 0.000 0.340 264 C C -1.491 173.540 174.990 0.067 0.000 1.366 264 C CA -0.997 58.023 59.018 0.004 0.000 1.227 264 C CB 1.238 28.896 27.740 -0.137 0.000 1.512 264 C HN 1.007 nan 8.230 nan 0.000 0.461 265 R N 0.514 120.975 120.500 -0.064 0.000 2.621 265 R HA 0.679 5.019 4.340 0.000 0.000 0.284 265 R C -2.037 174.185 176.300 -0.130 0.000 0.998 265 R CA -0.514 55.607 56.100 0.035 0.000 0.895 265 R CB 1.401 31.725 30.300 0.040 0.000 1.195 265 R HN 0.764 nan 8.270 nan 0.000 0.450 266 F N 4.244 124.245 119.950 0.086 0.000 2.411 266 F HA 0.315 4.842 4.527 0.000 0.000 0.350 266 F C 0.671 176.502 175.800 0.051 0.000 1.114 266 F CA -0.240 57.796 58.000 0.060 0.000 1.135 266 F CB 1.642 40.698 39.000 0.093 0.000 1.120 266 F HN 0.242 nan 8.300 nan 0.000 0.495 267 V N 0.000 119.995 119.914 0.135 0.000 2.409 267 V HA 0.000 4.120 4.120 0.000 0.000 0.244 267 V CA 0.000 62.358 62.300 0.096 0.000 1.235 267 V CB 0.000 31.849 31.823 0.043 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556