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 1v5y_1_B DATA FIRST_RESID 2 DATA SEQUENCE THPIIHDLEN RYTSKKYDPS KKVSQEDLAV LLEALRLSAS SINSQPWKFI DATA SEQUENCE VIESDAAKQR MHDSFANMHQ FNQPHIKACS HVILFANKLS YTRDDYDVVL DATA SEQUENCE SKAVADKRIT EEQKEAAFAS FKFVELNCDE NGEHKAWTKP QAYLALGNAL DATA SEQUENCE HTLARLNIDS TTMEGIDPEL LSEIFADELK GYECHVALAI GYHHPSEDYN DATA SEQUENCE ASLPKSRKAF EDVITIL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.762 174.700 0.103 0.000 1.109 2 T CA 0.000 62.155 62.100 0.091 0.000 1.349 2 T CB 0.000 68.961 68.868 0.156 0.000 0.612 3 H N 3.394 122.492 119.070 0.045 0.000 3.034 3 H HA 0.069 4.624 4.556 -0.001 0.000 0.324 3 H C -1.865 173.504 175.328 0.068 0.000 1.015 3 H CA -0.735 55.339 56.048 0.044 0.000 1.429 3 H CB 1.150 30.938 29.762 0.044 0.000 1.429 3 H HN 0.222 nan 8.280 nan 0.000 0.585 4 P HA -0.191 nan 4.420 nan 0.000 0.216 4 P C 1.700 179.143 177.300 0.238 0.000 1.154 4 P CA 1.483 64.641 63.100 0.098 0.000 0.865 4 P CB 0.205 31.896 31.700 -0.014 0.000 0.789 5 I N -1.433 119.371 120.570 0.391 0.000 2.179 5 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 5 I C 2.065 178.269 176.117 0.145 0.000 1.088 5 I CA 1.237 62.699 61.300 0.270 0.000 1.357 5 I CB -0.648 37.513 38.000 0.268 0.000 1.051 5 I HN -0.108 nan 8.210 nan 0.000 0.409 6 I N 0.362 121.030 120.570 0.164 0.000 2.315 6 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 6 I C 2.594 178.754 176.117 0.070 0.000 1.117 6 I CA 1.769 63.113 61.300 0.074 0.000 1.404 6 I CB -1.726 36.314 38.000 0.066 0.000 1.071 6 I HN 0.328 nan 8.210 nan 0.000 0.419 7 H N 1.572 120.676 119.070 0.056 0.000 2.319 7 H HA -0.187 4.369 4.556 -0.001 0.000 0.299 7 H C 1.791 177.124 175.328 0.007 0.000 1.092 7 H CA 2.218 58.284 56.048 0.030 0.000 1.302 7 H CB 0.068 29.851 29.762 0.036 0.000 1.373 7 H HN 0.207 nan 8.280 nan 0.000 0.497 8 D N 0.072 120.490 120.400 0.030 0.000 2.097 8 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 8 D C 2.295 178.508 176.300 -0.143 0.000 0.989 8 D CA 1.257 55.227 54.000 -0.050 0.000 0.827 8 D CB -0.238 40.550 40.800 -0.020 0.000 0.966 8 D HN 0.422 nan 8.370 nan 0.000 0.456 9 L N 0.471 121.606 121.223 -0.148 0.000 2.313 9 L HA -0.020 4.320 4.340 -0.001 0.000 0.214 9 L C 2.069 178.873 176.870 -0.110 0.000 1.119 9 L CA 0.746 55.494 54.840 -0.153 0.000 0.809 9 L CB -0.176 41.794 42.059 -0.149 0.000 0.933 9 L HN -0.016 nan 8.230 nan 0.000 0.449 10 E N 0.109 120.238 120.200 -0.118 0.000 2.230 10 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 10 E C 1.375 177.893 176.600 -0.138 0.000 0.987 10 E CA 0.629 56.963 56.400 -0.109 0.000 0.841 10 E CB 0.122 29.761 29.700 -0.102 0.000 0.783 10 E HN 0.516 nan 8.360 nan 0.000 0.481 11 N N 0.574 119.151 118.700 -0.204 0.000 2.405 11 N HA -0.020 4.719 4.740 -0.001 0.000 0.175 11 N C 0.180 175.675 175.510 -0.024 0.000 1.051 11 N CA 0.041 52.987 53.050 -0.174 0.000 0.899 11 N CB 0.186 38.484 38.487 -0.315 0.000 1.000 11 N HN 0.074 nan 8.380 nan 0.000 0.451 12 R N 0.670 121.156 120.500 -0.023 0.000 2.582 12 R HA 0.296 4.636 4.340 -0.001 0.000 0.271 12 R C -0.696 175.669 176.300 0.109 0.000 1.078 12 R CA -0.426 55.688 56.100 0.024 0.000 1.127 12 R CB 0.116 30.375 30.300 -0.067 0.000 1.038 12 R HN 0.189 nan 8.270 nan 0.000 0.500 13 Y N -2.881 117.343 120.300 -0.127 0.000 2.750 13 Y HA 0.381 4.930 4.550 -0.000 0.000 0.335 13 Y C -1.426 174.393 175.900 -0.135 0.000 1.252 13 Y CA -1.433 56.590 58.100 -0.128 0.000 1.064 13 Y CB 1.086 39.457 38.460 -0.149 0.000 1.321 13 Y HN 0.526 nan 8.280 nan 0.000 0.451 14 T N 2.431 116.807 114.554 -0.297 0.000 2.739 14 T HA 0.267 4.617 4.350 -0.001 0.000 0.298 14 T C -0.109 174.284 174.700 -0.511 0.000 0.929 14 T CA -0.217 61.661 62.100 -0.369 0.000 1.014 14 T CB 0.461 69.249 68.868 -0.134 0.000 0.914 14 T HN 0.700 nan 8.240 nan 0.000 0.509 15 S N 2.748 117.991 115.700 -0.762 0.000 2.549 15 S HA 0.130 4.599 4.470 -0.001 0.000 0.283 15 S C 1.014 175.344 174.600 -0.451 0.000 1.320 15 S CA -0.376 57.438 58.200 -0.643 0.000 1.058 15 S CB 0.237 62.959 63.200 -0.796 0.000 0.882 15 S HN 0.487 nan 8.310 nan 0.000 0.498 16 K N 2.770 122.962 120.400 -0.346 0.000 2.387 16 K HA 0.312 4.632 4.320 -0.001 0.000 0.203 16 K C -0.288 176.317 176.600 0.007 0.000 1.030 16 K CA 0.086 56.259 56.287 -0.190 0.000 1.099 16 K CB 0.334 32.612 32.500 -0.370 0.000 0.863 16 K HN 0.603 nan 8.250 nan 0.000 0.529 17 K N 0.062 120.369 120.400 -0.154 0.000 2.584 17 K HA 0.215 4.535 4.320 -0.001 0.000 0.260 17 K C -1.778 174.755 176.600 -0.112 0.000 0.949 17 K CA -0.430 55.878 56.287 0.035 0.000 0.888 17 K CB 0.904 33.449 32.500 0.076 0.000 1.330 17 K HN -0.216 nan 8.250 nan 0.000 0.432 18 Y N 0.837 121.252 120.300 0.192 0.000 2.432 18 Y HA 0.272 4.822 4.550 -0.001 0.000 0.322 18 Y C 0.283 176.313 175.900 0.215 0.000 1.246 18 Y CA -0.287 57.914 58.100 0.168 0.000 1.268 18 Y CB 1.121 39.644 38.460 0.105 0.000 1.276 18 Y HN 0.483 nan 8.280 nan 0.000 0.499 19 D N 3.149 123.722 120.400 0.289 0.000 2.412 19 D HA 0.191 4.830 4.640 -0.001 0.000 0.224 19 D C -1.959 174.442 176.300 0.169 0.000 1.093 19 D CA -2.440 51.638 54.000 0.130 0.000 0.850 19 D CB 1.395 42.191 40.800 -0.007 0.000 1.046 19 D HN 0.241 nan 8.370 nan 0.000 0.507 20 P HA 0.008 nan 4.420 nan 0.000 0.242 20 P C 0.378 177.715 177.300 0.062 0.000 1.197 20 P CA 0.200 63.363 63.100 0.105 0.000 0.765 20 P CB 0.480 32.238 31.700 0.098 0.000 0.936 21 S N -0.944 114.785 115.700 0.047 0.000 2.578 21 S HA 0.184 4.654 4.470 -0.001 0.000 0.231 21 S C 0.445 175.056 174.600 0.017 0.000 0.994 21 S CA -0.130 58.081 58.200 0.019 0.000 0.956 21 S CB 0.181 63.378 63.200 -0.005 0.000 0.870 21 S HN 0.190 nan 8.310 nan 0.000 0.494 22 K N 1.791 122.228 120.400 0.063 0.000 2.426 22 K HA 0.446 4.766 4.320 -0.001 0.000 0.254 22 K C -0.838 175.884 176.600 0.202 0.000 0.936 22 K CA -0.753 55.584 56.287 0.082 0.000 0.801 22 K CB 1.364 33.902 32.500 0.064 0.000 1.139 22 K HN -0.128 nan 8.250 nan 0.000 0.424 23 K N 1.441 121.945 120.400 0.174 0.000 2.267 23 K HA 0.397 4.717 4.320 -0.001 0.000 0.246 23 K C -0.367 176.418 176.600 0.308 0.000 0.954 23 K CA -0.970 55.442 56.287 0.209 0.000 0.824 23 K CB 2.228 34.798 32.500 0.116 0.000 1.167 23 K HN 0.238 nan 8.250 nan 0.000 0.431 24 V N 2.131 122.229 119.914 0.306 0.000 2.614 24 V HA 0.026 4.145 4.120 -0.001 0.000 0.291 24 V C 0.843 177.036 176.094 0.166 0.000 1.049 24 V CA -0.222 62.223 62.300 0.241 0.000 1.038 24 V CB 1.007 32.870 31.823 0.067 0.000 0.980 24 V HN 0.928 nan 8.190 nan 0.000 0.481 25 S N 4.851 120.624 115.700 0.121 0.000 2.584 25 S HA 0.106 4.576 4.470 -0.001 0.000 0.270 25 S C 0.801 175.419 174.600 0.030 0.000 1.346 25 S CA -0.423 57.819 58.200 0.069 0.000 1.018 25 S CB 0.931 64.161 63.200 0.051 0.000 0.899 25 S HN 0.662 nan 8.310 nan 0.000 0.542 26 Q N 0.665 120.481 119.800 0.026 0.000 2.224 26 Q HA -0.098 4.242 4.340 -0.001 0.000 0.203 26 Q C 2.001 177.992 176.000 -0.016 0.000 0.970 26 Q CA 1.240 57.044 55.803 0.003 0.000 0.865 26 Q CB -0.395 28.352 28.738 0.015 0.000 0.922 26 Q HN 0.920 nan 8.270 nan 0.000 0.445 27 E N 0.984 121.181 120.200 -0.005 0.000 2.051 27 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 27 E C 1.032 177.620 176.600 -0.020 0.000 0.991 27 E CA 1.161 57.556 56.400 -0.009 0.000 0.799 27 E CB 0.275 29.975 29.700 0.000 0.000 0.748 27 E HN 0.250 nan 8.360 nan 0.000 0.449 28 D N 0.563 120.954 120.400 -0.014 0.000 2.144 28 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 28 D C 2.017 178.274 176.300 -0.071 0.000 0.978 28 D CA 0.455 54.440 54.000 -0.025 0.000 0.833 28 D CB -0.296 40.507 40.800 0.005 0.000 0.961 28 D HN 0.160 nan 8.370 nan 0.000 0.470 29 L N 0.814 121.975 121.223 -0.103 0.000 2.083 29 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 29 L C 2.074 178.862 176.870 -0.137 0.000 1.083 29 L CA 1.612 56.346 54.840 -0.176 0.000 0.752 29 L CB -0.585 41.317 42.059 -0.262 0.000 0.899 29 L HN -0.032 nan 8.230 nan 0.000 0.433 30 A N -1.304 121.461 122.820 -0.091 0.000 1.933 30 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 30 A C 2.248 179.787 177.584 -0.075 0.000 1.175 30 A CA 1.859 53.852 52.037 -0.073 0.000 0.628 30 A CB -0.993 17.979 19.000 -0.046 0.000 0.814 30 A HN 0.303 nan 8.150 nan 0.000 0.444 31 V N -0.290 119.584 119.914 -0.068 0.000 2.307 31 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 31 V C 2.485 178.524 176.094 -0.091 0.000 1.045 31 V CA 1.909 64.171 62.300 -0.063 0.000 1.024 31 V CB -0.773 31.023 31.823 -0.045 0.000 0.651 31 V HN 0.618 nan 8.190 nan 0.000 0.449 32 L N -0.235 120.921 121.223 -0.112 0.000 2.042 32 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 32 L C 2.171 178.921 176.870 -0.201 0.000 1.076 32 L CA 1.957 56.708 54.840 -0.147 0.000 0.749 32 L CB -0.509 41.456 42.059 -0.158 0.000 0.893 32 L HN 0.210 nan 8.230 nan 0.000 0.432 33 L N -0.783 120.325 121.223 -0.191 0.000 2.093 33 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 33 L C 2.528 179.292 176.870 -0.176 0.000 1.085 33 L CA 1.261 55.972 54.840 -0.214 0.000 0.755 33 L CB -0.557 41.409 42.059 -0.155 0.000 0.904 33 L HN 0.338 nan 8.230 nan 0.000 0.435 34 E N 0.649 120.778 120.200 -0.120 0.000 2.152 34 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 34 E C 2.103 178.646 176.600 -0.096 0.000 0.983 34 E CA 1.226 57.578 56.400 -0.080 0.000 0.818 34 E CB 0.009 29.678 29.700 -0.051 0.000 0.758 34 E HN 0.334 nan 8.360 nan 0.000 0.467 35 A N 0.566 123.311 122.820 -0.126 0.000 1.902 35 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 35 A C 2.259 179.726 177.584 -0.195 0.000 1.181 35 A CA 1.282 53.242 52.037 -0.129 0.000 0.623 35 A CB -0.688 18.238 19.000 -0.123 0.000 0.818 35 A HN 0.344 nan 8.150 nan 0.000 0.443 36 L N -1.205 119.819 121.223 -0.332 0.000 2.046 36 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 36 L C 2.817 179.441 176.870 -0.411 0.000 1.077 36 L CA 1.756 56.230 54.840 -0.610 0.000 0.747 36 L CB -0.455 40.901 42.059 -1.171 0.000 0.896 36 L HN 0.456 nan 8.230 nan 0.000 0.432 37 R N 0.574 120.968 120.500 -0.177 0.000 2.096 37 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 37 R C 2.080 178.468 176.300 0.146 0.000 1.127 37 R CA 1.229 57.378 56.100 0.082 0.000 0.968 37 R CB -0.137 30.209 30.300 0.077 0.000 0.861 37 R HN 0.337 nan 8.270 nan 0.000 0.440 38 L N 1.100 122.353 121.223 0.050 0.000 2.610 38 L HA 0.069 4.409 4.340 -0.001 0.000 0.232 38 L C 0.380 177.314 176.870 0.107 0.000 1.149 38 L CA -0.234 54.652 54.840 0.077 0.000 0.872 38 L CB 0.081 42.155 42.059 0.024 0.000 0.992 38 L HN 0.029 nan 8.230 nan 0.000 0.447 39 S N 0.893 116.656 115.700 0.104 0.000 2.558 39 S HA 0.294 4.763 4.470 -0.001 0.000 0.288 39 S C 0.574 175.380 174.600 0.343 0.000 1.318 39 S CA -0.470 57.815 58.200 0.142 0.000 1.056 39 S CB 0.960 64.139 63.200 -0.034 0.000 0.853 39 S HN 0.310 nan 8.310 nan 0.000 0.505 40 A N 2.804 125.773 122.820 0.248 0.000 2.351 40 A HA 0.668 4.988 4.320 -0.001 0.000 0.257 40 A C 0.389 178.141 177.584 0.280 0.000 1.087 40 A CA -0.447 51.721 52.037 0.219 0.000 0.798 40 A CB 0.285 19.359 19.000 0.124 0.000 1.033 40 A HN 1.077 nan 8.150 nan 0.000 0.488 41 S N -0.011 115.772 115.700 0.137 0.000 2.565 41 S HA 0.548 5.018 4.470 -0.001 0.000 0.269 41 S C -0.300 174.280 174.600 -0.034 0.000 1.153 41 S CA -0.157 58.044 58.200 0.001 0.000 0.835 41 S CB 0.924 63.952 63.200 -0.287 0.000 1.122 41 S HN 1.403 nan 8.310 nan 0.000 0.462 42 S N 1.502 117.157 115.700 -0.075 0.000 2.563 42 S HA 0.192 4.661 4.470 -0.001 0.000 0.294 42 S C 1.389 176.058 174.600 0.115 0.000 1.279 42 S CA 0.243 58.482 58.200 0.064 0.000 1.069 42 S CB -1.297 62.019 63.200 0.193 0.000 0.828 42 S HN 2.012 nan 8.310 nan 0.000 0.497 43 I N 1.514 122.186 120.570 0.170 0.000 6.104 43 I HA -0.382 3.788 4.170 -0.001 0.000 0.150 43 I C 0.164 176.411 176.117 0.215 0.000 1.789 43 I CA 1.164 62.592 61.300 0.213 0.000 2.209 43 I CB -2.553 35.578 38.000 0.218 0.000 3.373 43 I HN 0.824 nan 8.210 nan 0.000 0.234 44 N N 0.746 119.511 118.700 0.109 0.000 2.714 44 N HA -0.231 4.508 4.740 -0.001 0.000 0.250 44 N C 1.126 176.663 175.510 0.046 0.000 1.117 44 N CA 1.387 54.479 53.050 0.071 0.000 0.719 44 N CB -1.137 37.412 38.487 0.104 0.000 1.081 44 N HN 1.016 nan 8.380 nan 0.000 0.557 45 S N -0.741 114.930 115.700 -0.049 0.000 2.382 45 S HA -0.194 4.275 4.470 -0.001 0.000 0.228 45 S C 0.721 175.130 174.600 -0.318 0.000 1.027 45 S CA 1.298 59.404 58.200 -0.157 0.000 0.991 45 S CB -0.312 62.564 63.200 -0.540 0.000 0.823 45 S HN 0.539 nan 8.310 nan 0.000 0.469 46 Q N 1.331 120.705 119.800 -0.711 0.000 2.423 46 Q HA -0.107 4.233 4.340 -0.001 0.000 0.332 46 Q C -2.261 173.082 176.000 -1.095 0.000 1.355 46 Q CA 0.485 55.452 55.803 -1.394 0.000 0.947 46 Q CB -1.658 26.716 28.738 -0.607 0.000 1.189 46 Q HN 0.600 nan 8.270 nan 0.000 0.418 47 P HA 0.022 nan 4.420 nan 0.000 0.228 47 P C -0.937 176.364 177.300 0.001 0.000 1.748 47 P CA 0.352 63.308 63.100 -0.241 0.000 0.909 47 P CB -0.677 30.828 31.700 -0.326 0.000 1.882 48 W N -0.691 120.657 121.300 0.079 0.000 3.038 48 W HA 0.783 5.442 4.660 -0.001 0.000 0.347 48 W C -1.469 174.847 176.519 -0.339 0.000 1.219 48 W CA -1.827 55.459 57.345 -0.098 0.000 1.142 48 W CB 0.752 29.996 29.460 -0.360 0.000 1.484 48 W HN -0.206 nan 8.180 nan 0.000 0.586 49 K N 0.882 121.071 120.400 -0.353 0.000 2.550 49 K HA 0.565 4.885 4.320 -0.001 0.000 0.252 49 K C -2.202 173.935 176.600 -0.772 0.000 0.943 49 K CA -0.570 55.373 56.287 -0.574 0.000 0.806 49 K CB 1.557 33.608 32.500 -0.749 0.000 1.289 49 K HN 0.469 nan 8.250 nan 0.000 0.435 50 F N 5.196 124.985 119.950 -0.269 0.000 2.375 50 F HA 0.462 4.988 4.527 -0.001 0.000 0.361 50 F C 0.019 175.625 175.800 -0.323 0.000 1.117 50 F CA -0.847 56.898 58.000 -0.426 0.000 1.037 50 F CB 0.973 39.649 39.000 -0.539 0.000 1.192 50 F HN 0.175 nan 8.300 nan 0.000 0.452 51 I N 4.485 124.943 120.570 -0.188 0.000 2.304 51 I HA 0.284 4.454 4.170 -0.001 0.000 0.291 51 I C -0.598 175.416 176.117 -0.171 0.000 1.018 51 I CA -0.823 60.363 61.300 -0.191 0.000 1.260 51 I CB 1.187 39.023 38.000 -0.272 0.000 1.390 51 I HN 0.234 nan 8.210 nan 0.000 0.475 52 V N 7.251 127.099 119.914 -0.111 0.000 2.364 52 V HA 0.276 4.395 4.120 -0.001 0.000 0.272 52 V C 0.307 176.383 176.094 -0.030 0.000 1.036 52 V CA -0.554 61.710 62.300 -0.060 0.000 0.880 52 V CB 1.148 32.958 31.823 -0.023 0.000 0.991 52 V HN 0.406 nan 8.190 nan 0.000 0.460 53 I N 4.713 125.267 120.570 -0.027 0.000 2.281 53 I HA 0.301 4.471 4.170 -0.001 0.000 0.293 53 I C 0.968 177.084 176.117 -0.002 0.000 1.085 53 I CA 0.477 61.771 61.300 -0.010 0.000 1.257 53 I CB 0.579 38.569 38.000 -0.016 0.000 1.430 53 I HN 0.849 nan 8.210 nan 0.000 0.489 54 E N 4.092 124.287 120.200 -0.008 0.000 2.288 54 E HA 0.018 4.367 4.350 -0.001 0.000 0.200 54 E C 0.836 177.368 176.600 -0.114 0.000 0.880 54 E CA 0.053 56.388 56.400 -0.110 0.000 0.971 54 E CB 0.561 30.272 29.700 0.019 0.000 0.954 54 E HN 0.605 nan 8.360 nan 0.000 0.489 55 S N 0.626 116.304 115.700 -0.036 0.000 2.589 55 S HA 0.033 4.502 4.470 -0.001 0.000 0.265 55 S C 0.551 175.139 174.600 -0.021 0.000 1.342 55 S CA -0.157 58.028 58.200 -0.025 0.000 1.005 55 S CB 1.038 64.240 63.200 0.003 0.000 0.909 55 S HN 0.091 nan 8.310 nan 0.000 0.555 56 D N 1.483 121.870 120.400 -0.022 0.000 2.144 56 D HA -0.003 4.636 4.640 -0.001 0.000 0.199 56 D C 2.157 178.458 176.300 0.000 0.000 0.984 56 D CA 1.749 55.738 54.000 -0.018 0.000 0.834 56 D CB -0.713 40.074 40.800 -0.022 0.000 0.955 56 D HN 0.701 nan 8.370 nan 0.000 0.465 57 A N 0.719 123.544 122.820 0.008 0.000 1.873 57 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 57 A C 2.283 179.895 177.584 0.046 0.000 1.186 57 A CA 2.024 54.071 52.037 0.017 0.000 0.616 57 A CB -0.750 18.259 19.000 0.014 0.000 0.823 57 A HN 0.224 nan 8.150 nan 0.000 0.442 58 A N -0.317 122.546 122.820 0.071 0.000 1.902 58 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 58 A C 2.080 179.764 177.584 0.166 0.000 1.181 58 A CA 1.701 53.827 52.037 0.148 0.000 0.623 58 A CB -0.349 18.732 19.000 0.135 0.000 0.818 58 A HN 0.346 nan 8.150 nan 0.000 0.443 59 K N -0.510 119.946 120.400 0.094 0.000 2.097 59 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 59 K C 2.166 178.847 176.600 0.136 0.000 1.049 59 K CA 1.746 58.092 56.287 0.098 0.000 0.933 59 K CB -0.316 32.202 32.500 0.030 0.000 0.717 59 K HN 0.599 nan 8.250 nan 0.000 0.442 60 Q N 1.377 121.229 119.800 0.086 0.000 2.084 60 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 60 Q C 1.976 178.059 176.000 0.138 0.000 0.978 60 Q CA 1.550 57.403 55.803 0.082 0.000 0.844 60 Q CB -0.026 28.723 28.738 0.020 0.000 0.898 60 Q HN 0.200 nan 8.270 nan 0.000 0.426 61 R N -0.851 119.704 120.500 0.092 0.000 2.081 61 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 61 R C 2.234 178.610 176.300 0.127 0.000 1.131 61 R CA 1.695 57.796 56.100 0.001 0.000 0.960 61 R CB -0.368 29.824 30.300 -0.179 0.000 0.856 61 R HN 0.319 nan 8.270 nan 0.000 0.436 62 M N -0.284 119.514 119.600 0.329 0.000 2.117 62 M HA -0.162 4.317 4.480 -0.001 0.000 0.262 62 M C 1.976 178.485 176.300 0.348 0.000 1.065 62 M CA 1.874 57.403 55.300 0.381 0.000 1.114 62 M CB -0.415 32.382 32.600 0.328 0.000 1.361 62 M HN 0.176 nan 8.290 nan 0.000 0.408 63 H N -0.216 118.995 119.070 0.234 0.000 2.352 63 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 63 H C 1.225 176.703 175.328 0.251 0.000 1.097 63 H CA 2.418 58.613 56.048 0.244 0.000 1.311 63 H CB -0.184 29.650 29.762 0.119 0.000 1.377 63 H HN 0.415 nan 8.280 nan 0.000 0.504 64 D N -0.644 119.884 120.400 0.212 0.000 2.312 64 D HA -0.112 4.527 4.640 -0.001 0.000 0.211 64 D C 2.120 178.432 176.300 0.021 0.000 0.964 64 D CA 1.130 55.191 54.000 0.101 0.000 0.877 64 D CB -0.338 40.511 40.800 0.081 0.000 0.924 64 D HN 0.560 nan 8.370 nan 0.000 0.515 65 S N -0.617 115.075 115.700 -0.012 0.000 2.555 65 S HA -0.064 4.406 4.470 -0.001 0.000 0.230 65 S C 1.200 175.604 174.600 -0.327 0.000 0.978 65 S CA 0.110 58.210 58.200 -0.166 0.000 0.934 65 S CB -0.562 62.517 63.200 -0.202 0.000 0.766 65 S HN 0.125 nan 8.310 nan 0.000 0.533 66 F N 1.096 121.014 119.950 -0.054 0.000 2.639 66 F HA 0.576 5.103 4.527 -0.001 0.000 0.300 66 F C 2.160 177.921 175.800 -0.065 0.000 1.109 66 F CA -0.254 57.710 58.000 -0.061 0.000 1.335 66 F CB -0.240 38.685 39.000 -0.125 0.000 1.014 66 F HN 0.249 nan 8.300 nan 0.000 0.537 67 A N 1.483 124.334 122.820 0.052 0.000 1.903 67 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 67 A C 1.738 179.343 177.584 0.036 0.000 1.191 67 A CA 2.255 54.312 52.037 0.033 0.000 0.638 67 A CB -0.640 18.368 19.000 0.014 0.000 0.823 67 A HN 0.550 nan 8.150 nan 0.000 0.451 68 N N -2.525 116.190 118.700 0.026 0.000 2.365 68 N HA 0.408 5.147 4.740 -0.001 0.000 0.257 68 N C -0.376 175.139 175.510 0.008 0.000 1.287 68 N CA 0.002 53.063 53.050 0.018 0.000 0.882 68 N CB 0.748 39.238 38.487 0.005 0.000 1.250 68 N HN 0.510 nan 8.380 nan 0.000 0.507 69 M N 0.658 120.280 119.600 0.037 0.000 2.449 69 M HA 0.110 4.590 4.480 -0.001 0.000 0.291 69 M C -1.220 175.173 176.300 0.155 0.000 1.148 69 M CA -0.226 55.063 55.300 -0.019 0.000 0.925 69 M CB 1.148 33.706 32.600 -0.070 0.000 1.767 69 M HN 0.134 nan 8.290 nan 0.000 0.503 70 H N 1.786 121.014 119.070 0.264 0.000 2.604 70 H HA -0.159 4.396 4.556 -0.001 0.000 0.321 70 H C 0.080 175.561 175.328 0.255 0.000 1.132 70 H CA 1.110 57.382 56.048 0.372 0.000 1.129 70 H CB -1.286 28.679 29.762 0.338 0.000 1.526 70 H HN 0.671 nan 8.280 nan 0.000 0.415 71 Q N -0.386 119.590 119.800 0.294 0.000 2.488 71 Q HA -0.012 4.327 4.340 -0.001 0.000 0.211 71 Q C 2.074 178.066 176.000 -0.012 0.000 0.967 71 Q CA 1.259 57.116 55.803 0.091 0.000 0.926 71 Q CB -0.224 28.563 28.738 0.081 0.000 0.992 71 Q HN 0.778 nan 8.270 nan 0.000 0.506 72 F N -1.426 118.520 119.950 -0.006 0.000 2.365 72 F HA 0.027 4.554 4.527 -0.001 0.000 0.300 72 F C 1.350 177.050 175.800 -0.166 0.000 1.090 72 F CA 0.454 58.426 58.000 -0.047 0.000 1.408 72 F CB -0.135 38.888 39.000 0.038 0.000 1.060 72 F HN -0.019 nan 8.300 nan 0.000 0.534 73 N N 0.678 118.786 118.700 -0.986 0.000 2.415 73 N HA -0.092 4.648 4.740 -0.001 0.000 0.176 73 N C 1.804 176.696 175.510 -1.030 0.000 1.042 73 N CA 0.613 53.113 53.050 -0.917 0.000 0.902 73 N CB -0.341 37.684 38.487 -0.769 0.000 0.986 73 N HN 0.542 nan 8.380 nan 0.000 0.447 74 Q N 0.886 119.995 119.800 -1.151 0.000 2.135 74 Q HA -0.074 4.266 4.340 -0.001 0.000 0.204 74 Q C -0.968 174.723 176.000 -0.514 0.000 0.981 74 Q CA 1.400 56.558 55.803 -1.075 0.000 0.856 74 Q CB -0.487 27.818 28.738 -0.722 0.000 0.902 74 Q HN 0.231 nan 8.270 nan 0.000 0.425 75 P HA -0.148 nan 4.420 nan 0.000 0.222 75 P C 0.400 177.631 177.300 -0.114 0.000 1.147 75 P CA 1.095 64.071 63.100 -0.206 0.000 0.790 75 P CB -0.060 31.518 31.700 -0.203 0.000 0.780 76 H N -0.938 118.094 119.070 -0.064 0.000 2.423 76 H HA -0.031 4.525 4.556 -0.001 0.000 0.297 76 H C 1.938 177.203 175.328 -0.105 0.000 1.075 76 H CA 0.700 56.737 56.048 -0.019 0.000 1.342 76 H CB -0.792 28.965 29.762 -0.009 0.000 1.395 76 H HN 0.082 nan 8.280 nan 0.000 0.530 77 I N 1.321 121.901 120.570 0.016 0.000 2.091 77 I HA -0.282 3.888 4.170 -0.001 0.000 0.239 77 I C 2.063 178.199 176.117 0.031 0.000 1.061 77 I CA 1.489 62.816 61.300 0.046 0.000 1.317 77 I CB -0.856 37.229 38.000 0.142 0.000 1.031 77 I HN 0.194 nan 8.210 nan 0.000 0.401 78 K N 0.319 120.752 120.400 0.055 0.000 2.243 78 K HA 0.099 4.419 4.320 -0.001 0.000 0.201 78 K C 2.145 178.750 176.600 0.009 0.000 1.051 78 K CA 0.970 57.267 56.287 0.016 0.000 0.970 78 K CB 0.003 32.498 32.500 -0.009 0.000 0.755 78 K HN 0.286 nan 8.250 nan 0.000 0.465 79 A N 1.613 124.457 122.820 0.040 0.000 1.930 79 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 79 A C 1.654 179.256 177.584 0.030 0.000 1.176 79 A CA 0.746 52.836 52.037 0.088 0.000 0.632 79 A CB -0.763 18.362 19.000 0.208 0.000 0.819 79 A HN 0.548 nan 8.150 nan 0.000 0.445 80 C N -2.130 117.062 119.300 -0.180 0.000 2.640 80 C HA 0.598 5.057 4.460 -0.001 0.000 0.330 80 C C 2.168 177.042 174.990 -0.195 0.000 1.416 80 C CA 0.193 58.938 59.018 -0.455 0.000 2.396 80 C CB 0.663 27.835 27.740 -0.947 0.000 2.330 80 C HN 0.477 nan 8.230 nan 0.000 0.704 81 S N -0.323 115.289 115.700 -0.147 0.000 2.341 81 S HA 0.110 4.580 4.470 -0.001 0.000 0.216 81 S C 0.380 174.883 174.600 -0.162 0.000 1.034 81 S CA 0.914 59.091 58.200 -0.039 0.000 0.964 81 S CB -0.465 62.830 63.200 0.159 0.000 0.882 81 S HN 0.926 nan 8.310 nan 0.000 0.469 82 H N -1.369 117.627 119.070 -0.122 0.000 2.928 82 H HA 0.687 5.242 4.556 -0.001 0.000 0.371 82 H C -1.322 173.938 175.328 -0.114 0.000 1.186 82 H CA -0.571 55.419 56.048 -0.096 0.000 1.134 82 H CB 1.848 31.561 29.762 -0.082 0.000 1.824 82 H HN 0.078 nan 8.280 nan 0.000 0.554 83 V N 2.599 122.540 119.914 0.045 0.000 2.604 83 V HA 0.423 4.542 4.120 -0.001 0.000 0.305 83 V C -0.370 175.719 176.094 -0.008 0.000 1.043 83 V CA -0.618 61.684 62.300 0.004 0.000 0.888 83 V CB 1.807 33.635 31.823 0.010 0.000 0.995 83 V HN 0.544 nan 8.190 nan 0.000 0.429 84 I N 4.954 125.522 120.570 -0.003 0.000 2.436 84 I HA 0.449 4.619 4.170 -0.001 0.000 0.289 84 I C -0.716 175.395 176.117 -0.009 0.000 1.010 84 I CA -0.486 60.778 61.300 -0.061 0.000 1.098 84 I CB 1.805 39.737 38.000 -0.114 0.000 1.266 84 I HN 0.317 nan 8.210 nan 0.000 0.434 85 L N 5.961 127.117 121.223 -0.111 0.000 2.275 85 L HA 0.416 4.755 4.340 -0.001 0.000 0.288 85 L C -0.913 175.911 176.870 -0.077 0.000 1.046 85 L CA -0.441 54.365 54.840 -0.056 0.000 0.805 85 L CB 0.731 42.678 42.059 -0.186 0.000 1.193 85 L HN 0.418 nan 8.230 nan 0.000 0.426 86 F N 2.573 122.515 119.950 -0.012 0.000 2.335 86 F HA 0.450 4.977 4.527 -0.001 0.000 0.365 86 F C 0.706 176.517 175.800 0.019 0.000 1.122 86 F CA -0.394 57.632 58.000 0.044 0.000 1.151 86 F CB 1.043 40.053 39.000 0.017 0.000 1.282 86 F HN 0.447 nan 8.300 nan 0.000 0.513 87 A N 4.668 127.511 122.820 0.039 0.000 2.305 87 A HA 0.602 4.922 4.320 -0.001 0.000 0.322 87 A C -0.402 177.350 177.584 0.279 0.000 1.187 87 A CA -0.781 51.324 52.037 0.113 0.000 0.825 87 A CB 0.593 19.572 19.000 -0.035 0.000 1.164 87 A HN 0.707 nan 8.150 nan 0.000 0.498 88 N N 2.203 121.120 118.700 0.361 0.000 2.314 88 N HA 0.283 5.022 4.740 -0.001 0.000 0.304 88 N C -0.916 174.743 175.510 0.248 0.000 1.073 88 N CA -0.700 52.556 53.050 0.344 0.000 0.822 88 N CB 1.875 40.530 38.487 0.281 0.000 1.280 88 N HN 0.569 nan 8.380 nan 0.000 0.489 89 K N 1.676 122.099 120.400 0.039 0.000 2.401 89 K HA 0.124 4.444 4.320 -0.001 0.000 0.278 89 K C 1.257 177.823 176.600 -0.056 0.000 1.018 89 K CA -0.320 55.763 56.287 -0.341 0.000 0.981 89 K CB 0.789 33.103 32.500 -0.309 0.000 0.933 89 K HN 0.541 nan 8.250 nan 0.000 0.477 90 L N 1.829 122.997 121.223 -0.092 0.000 2.027 90 L HA -0.128 4.211 4.340 -0.001 0.000 0.206 90 L C 0.885 177.839 176.870 0.139 0.000 1.074 90 L CA 0.982 55.849 54.840 0.046 0.000 0.745 90 L CB -0.237 41.838 42.059 0.026 0.000 0.898 90 L HN 0.668 nan 8.230 nan 0.000 0.433 91 S N -2.541 113.244 115.700 0.142 0.000 2.547 91 S HA 0.393 4.863 4.470 -0.001 0.000 0.281 91 S C -1.268 173.486 174.600 0.256 0.000 1.118 91 S CA -0.668 57.734 58.200 0.336 0.000 0.947 91 S CB 1.628 64.978 63.200 0.249 0.000 1.053 91 S HN 0.094 nan 8.310 nan 0.000 0.482 92 Y N 3.218 123.568 120.300 0.083 0.000 2.356 92 Y HA 0.510 5.060 4.550 -0.001 0.000 0.334 92 Y C 0.561 176.493 175.900 0.055 0.000 0.958 92 Y CA -0.079 58.020 58.100 -0.001 0.000 1.196 92 Y CB 1.232 39.713 38.460 0.035 0.000 1.137 92 Y HN 1.029 nan 8.280 nan 0.000 0.485 93 T N 2.088 116.562 114.554 -0.132 0.000 2.923 93 T HA 0.267 4.616 4.350 -0.001 0.000 0.281 93 T C 1.189 175.763 174.700 -0.210 0.000 0.995 93 T CA -0.883 61.219 62.100 0.003 0.000 0.985 93 T CB 1.520 70.361 68.868 -0.045 0.000 1.114 93 T HN 0.728 nan 8.240 nan 0.000 0.548 94 R N 0.196 120.503 120.500 -0.321 0.000 2.193 94 R HA -0.109 4.231 4.340 -0.001 0.000 0.229 94 R C 0.759 176.923 176.300 -0.226 0.000 1.110 94 R CA 1.477 57.206 56.100 -0.620 0.000 0.988 94 R CB -0.692 29.319 30.300 -0.481 0.000 0.871 94 R HN 0.700 nan 8.270 nan 0.000 0.458 95 D N 0.772 121.062 120.400 -0.184 0.000 2.162 95 D HA -0.104 4.535 4.640 -0.001 0.000 0.203 95 D C 1.262 177.477 176.300 -0.142 0.000 0.967 95 D CA 0.907 54.836 54.000 -0.118 0.000 0.840 95 D CB -0.139 40.602 40.800 -0.099 0.000 0.972 95 D HN 0.248 nan 8.370 nan 0.000 0.482 96 D N -0.048 120.191 120.400 -0.268 0.000 2.117 96 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 96 D C 1.908 178.065 176.300 -0.239 0.000 0.987 96 D CA 0.658 54.434 54.000 -0.374 0.000 0.829 96 D CB -0.320 39.963 40.800 -0.863 0.000 0.961 96 D HN 0.224 nan 8.370 nan 0.000 0.460 97 Y N 1.613 121.690 120.300 -0.373 0.000 2.293 97 Y HA -0.152 4.397 4.550 -0.001 0.000 0.291 97 Y C 1.875 177.691 175.900 -0.139 0.000 1.137 97 Y CA 1.124 59.166 58.100 -0.097 0.000 1.202 97 Y CB -0.393 37.972 38.460 -0.157 0.000 0.990 97 Y HN -0.101 nan 8.280 nan 0.000 0.537 98 D N -0.955 119.381 120.400 -0.106 0.000 2.178 98 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 98 D C 2.124 178.329 176.300 -0.159 0.000 0.980 98 D CA 1.311 55.252 54.000 -0.099 0.000 0.842 98 D CB -0.016 40.863 40.800 0.130 0.000 0.948 98 D HN 0.189 nan 8.370 nan 0.000 0.472 99 V N -0.305 119.542 119.914 -0.110 0.000 2.332 99 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 99 V C 2.458 178.490 176.094 -0.104 0.000 1.055 99 V CA 1.236 63.490 62.300 -0.078 0.000 1.038 99 V CB -0.356 31.445 31.823 -0.038 0.000 0.651 99 V HN 0.178 nan 8.190 nan 0.000 0.450 100 V N -0.420 119.406 119.914 -0.148 0.000 2.323 100 V HA -0.204 3.916 4.120 -0.001 0.000 0.244 100 V C 2.284 178.213 176.094 -0.276 0.000 1.041 100 V CA 1.803 64.004 62.300 -0.164 0.000 1.025 100 V CB -0.474 31.282 31.823 -0.111 0.000 0.656 100 V HN 0.422 nan 8.190 nan 0.000 0.451 101 L N -0.236 120.689 121.223 -0.496 0.000 2.083 101 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 101 L C 2.638 179.356 176.870 -0.255 0.000 1.083 101 L CA 1.533 56.091 54.840 -0.469 0.000 0.752 101 L CB -0.618 40.990 42.059 -0.752 0.000 0.899 101 L HN 0.319 nan 8.230 nan 0.000 0.433 102 S N -0.164 115.419 115.700 -0.196 0.000 2.368 102 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 102 S C 1.951 176.502 174.600 -0.081 0.000 1.030 102 S CA 1.476 59.611 58.200 -0.107 0.000 0.999 102 S CB -0.144 63.011 63.200 -0.074 0.000 0.844 102 S HN 0.222 nan 8.310 nan 0.000 0.459 103 K N 2.173 122.525 120.400 -0.080 0.000 2.147 103 K HA 0.111 4.431 4.320 -0.001 0.000 0.205 103 K C 1.879 178.449 176.600 -0.049 0.000 1.049 103 K CA 1.320 57.578 56.287 -0.049 0.000 0.936 103 K CB -0.669 31.811 32.500 -0.033 0.000 0.722 103 K HN 0.239 nan 8.250 nan 0.000 0.446 104 A N -0.057 122.718 122.820 -0.076 0.000 1.930 104 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 104 A C 2.272 179.824 177.584 -0.053 0.000 1.175 104 A CA 1.632 53.631 52.037 -0.063 0.000 0.627 104 A CB -0.628 18.317 19.000 -0.091 0.000 0.815 104 A HN 0.115 nan 8.150 nan 0.000 0.443 105 V N -0.164 119.712 119.914 -0.064 0.000 2.358 105 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 105 V C 3.032 179.108 176.094 -0.030 0.000 1.047 105 V CA 1.851 64.124 62.300 -0.045 0.000 1.035 105 V CB -1.120 30.674 31.823 -0.047 0.000 0.658 105 V HN 0.602 nan 8.190 nan 0.000 0.452 106 A N -0.396 122.407 122.820 -0.029 0.000 1.933 106 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 106 A C 1.874 179.451 177.584 -0.012 0.000 1.175 106 A CA 1.852 53.878 52.037 -0.018 0.000 0.628 106 A CB -0.477 18.513 19.000 -0.017 0.000 0.814 106 A HN 0.520 nan 8.150 nan 0.000 0.444 107 D N -1.177 119.215 120.400 -0.013 0.000 2.349 107 D HA 0.098 4.738 4.640 -0.001 0.000 0.224 107 D C 0.077 176.374 176.300 -0.005 0.000 1.029 107 D CA 0.465 54.462 54.000 -0.006 0.000 0.879 107 D CB 0.159 40.958 40.800 -0.002 0.000 0.906 107 D HN 0.241 nan 8.370 nan 0.000 0.528 108 K N -1.027 119.368 120.400 -0.009 0.000 3.339 108 K HA -0.223 4.096 4.320 -0.001 0.000 0.299 108 K C 1.167 177.764 176.600 -0.005 0.000 1.270 108 K CA 0.804 57.087 56.287 -0.006 0.000 0.875 108 K CB -1.763 30.736 32.500 -0.002 0.000 1.298 108 K HN 0.421 nan 8.250 nan 0.000 0.485 109 R N 0.079 120.575 120.500 -0.008 0.000 2.210 109 R HA 0.239 4.578 4.340 -0.001 0.000 0.203 109 R C 1.206 177.502 176.300 -0.007 0.000 1.010 109 R CA 0.985 57.083 56.100 -0.003 0.000 1.008 109 R CB -0.046 30.255 30.300 0.001 0.000 0.923 109 R HN 0.468 nan 8.270 nan 0.000 0.469 110 I N -1.720 118.839 120.570 -0.017 0.000 2.994 110 I HA 0.487 4.657 4.170 -0.001 0.000 0.306 110 I C -0.782 175.323 176.117 -0.021 0.000 1.195 110 I CA -1.346 59.942 61.300 -0.019 0.000 1.001 110 I CB 2.546 40.525 38.000 -0.035 0.000 1.244 110 I HN -0.044 nan 8.210 nan 0.000 0.437 111 T N -0.893 113.652 114.554 -0.014 0.000 2.918 111 T HA 0.278 4.628 4.350 -0.001 0.000 0.283 111 T C 0.696 175.387 174.700 -0.014 0.000 1.001 111 T CA -0.224 61.869 62.100 -0.011 0.000 1.041 111 T CB 1.894 70.760 68.868 -0.003 0.000 1.028 111 T HN 0.849 nan 8.240 nan 0.000 0.511 112 E N 0.533 120.726 120.200 -0.011 0.000 2.204 112 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 112 E C 1.787 178.389 176.600 0.004 0.000 0.990 112 E CA 1.394 57.790 56.400 -0.008 0.000 0.821 112 E CB -0.200 29.497 29.700 -0.005 0.000 0.750 112 E HN 0.682 nan 8.360 nan 0.000 0.477 113 E N 0.288 120.491 120.200 0.006 0.000 2.046 113 E HA -0.203 4.146 4.350 -0.001 0.000 0.190 113 E C 1.995 178.606 176.600 0.018 0.000 0.982 113 E CA 1.091 57.499 56.400 0.013 0.000 0.800 113 E CB -0.463 29.243 29.700 0.011 0.000 0.756 113 E HN 0.483 nan 8.360 nan 0.000 0.449 114 Q N 1.249 121.055 119.800 0.010 0.000 2.364 114 Q HA -0.125 4.214 4.340 -0.001 0.000 0.207 114 Q C 2.097 178.099 176.000 0.003 0.000 0.970 114 Q CA 0.902 56.712 55.803 0.011 0.000 0.888 114 Q CB 0.082 28.823 28.738 0.004 0.000 0.951 114 Q HN 0.099 nan 8.270 nan 0.000 0.469 115 K N 0.371 120.766 120.400 -0.008 0.000 2.009 115 K HA -0.225 4.095 4.320 -0.001 0.000 0.210 115 K C 1.565 178.185 176.600 0.033 0.000 1.049 115 K CA 1.770 58.032 56.287 -0.042 0.000 0.929 115 K CB 0.090 32.568 32.500 -0.036 0.000 0.714 115 K HN 0.078 nan 8.250 nan 0.000 0.440 116 E N 0.224 120.494 120.200 0.116 0.000 2.153 116 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 116 E C 1.674 178.382 176.600 0.180 0.000 0.988 116 E CA 1.297 57.827 56.400 0.216 0.000 0.811 116 E CB -0.214 29.557 29.700 0.119 0.000 0.746 116 E HN 0.469 nan 8.360 nan 0.000 0.466 117 A N 0.334 123.212 122.820 0.097 0.000 2.066 117 A HA 0.068 4.388 4.320 -0.001 0.000 0.218 117 A C 2.218 179.850 177.584 0.079 0.000 1.157 117 A CA 1.388 53.472 52.037 0.078 0.000 0.670 117 A CB -0.373 18.657 19.000 0.049 0.000 0.804 117 A HN 0.250 nan 8.150 nan 0.000 0.453 118 A N -1.640 121.207 122.820 0.046 0.000 2.067 118 A HA 0.168 4.488 4.320 -0.001 0.000 0.217 118 A C 1.674 179.290 177.584 0.054 0.000 1.156 118 A CA 0.516 52.557 52.037 0.007 0.000 0.683 118 A CB -0.681 18.258 19.000 -0.103 0.000 0.808 118 A HN 0.472 nan 8.150 nan 0.000 0.455 119 F N 0.002 120.006 119.950 0.090 0.000 2.641 119 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 119 F C 2.422 178.286 175.800 0.106 0.000 1.146 119 F CA 0.545 58.632 58.000 0.145 0.000 1.464 119 F CB 0.153 39.185 39.000 0.054 0.000 1.101 119 F HN 0.319 nan 8.300 nan 0.000 0.585 120 A N -1.094 121.832 122.820 0.176 0.000 2.014 120 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 120 A C 2.237 179.657 177.584 -0.273 0.000 1.163 120 A CA 1.532 53.570 52.037 0.003 0.000 0.652 120 A CB -0.651 18.354 19.000 0.008 0.000 0.808 120 A HN 0.233 nan 8.150 nan 0.000 0.449 121 S N -1.095 114.468 115.700 -0.229 0.000 2.515 121 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 121 S C 1.277 175.443 174.600 -0.723 0.000 0.987 121 S CA 0.546 58.390 58.200 -0.594 0.000 0.936 121 S CB -0.417 62.812 63.200 0.049 0.000 0.766 121 S HN 0.612 nan 8.310 nan 0.000 0.528 122 F N 2.706 122.368 119.950 -0.479 0.000 2.558 122 F HA 0.141 4.668 4.527 -0.001 0.000 0.298 122 F C 1.972 177.521 175.800 -0.418 0.000 1.119 122 F CA 0.565 58.297 58.000 -0.446 0.000 1.451 122 F CB -0.158 38.785 39.000 -0.096 0.000 1.091 122 F HN 0.040 nan 8.300 nan 0.000 0.563 123 K N 0.155 120.225 120.400 -0.550 0.000 2.152 123 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 123 K C 2.032 178.399 176.600 -0.388 0.000 1.048 123 K CA 1.827 57.853 56.287 -0.435 0.000 0.933 123 K CB -0.557 31.739 32.500 -0.340 0.000 0.721 123 K HN 0.389 nan 8.250 nan 0.000 0.447 124 F N 0.130 119.878 119.950 -0.336 0.000 2.216 124 F HA -0.193 4.333 4.527 -0.001 0.000 0.300 124 F C 2.171 177.572 175.800 -0.665 0.000 1.085 124 F CA 0.187 57.957 58.000 -0.383 0.000 1.326 124 F CB -0.140 38.696 39.000 -0.273 0.000 1.027 124 F HN -0.137 nan 8.300 nan 0.000 0.497 125 V N 0.183 119.615 119.914 -0.803 0.000 2.346 125 V HA -0.199 3.921 4.120 -0.001 0.000 0.244 125 V C 2.029 177.682 176.094 -0.734 0.000 1.037 125 V CA 1.651 63.250 62.300 -1.169 0.000 1.029 125 V CB -0.550 30.358 31.823 -1.525 0.000 0.663 125 V HN 0.261 nan 8.190 nan 0.000 0.454 126 E N 0.240 120.048 120.200 -0.653 0.000 2.130 126 E HA -0.252 4.098 4.350 -0.001 0.000 0.196 126 E C 2.010 178.503 176.600 -0.179 0.000 0.998 126 E CA 1.206 57.431 56.400 -0.292 0.000 0.806 126 E CB -0.196 29.364 29.700 -0.233 0.000 0.738 126 E HN 0.325 nan 8.360 nan 0.000 0.459 127 L N 1.055 122.152 121.223 -0.210 0.000 2.291 127 L HA -0.081 4.258 4.340 -0.001 0.000 0.214 127 L C 1.110 177.889 176.870 -0.152 0.000 1.120 127 L CA 1.210 55.965 54.840 -0.142 0.000 0.799 127 L CB -0.376 41.621 42.059 -0.104 0.000 0.925 127 L HN 0.067 nan 8.230 nan 0.000 0.446 128 N N -1.691 116.874 118.700 -0.226 0.000 2.295 128 N HA 0.020 4.760 4.740 -0.001 0.000 0.221 128 N C -0.154 175.301 175.510 -0.093 0.000 1.129 128 N CA 0.024 52.960 53.050 -0.190 0.000 0.836 128 N CB -0.233 38.004 38.487 -0.417 0.000 1.040 128 N HN 0.138 nan 8.380 nan 0.000 0.494 129 C N 2.693 121.910 119.300 -0.139 0.000 2.373 129 C HA 0.169 4.629 4.460 -0.001 0.000 0.354 129 C C 0.717 175.577 174.990 -0.217 0.000 1.249 129 C CA -0.913 57.903 59.018 -0.336 0.000 1.784 129 C CB -1.312 26.273 27.740 -0.259 0.000 2.408 129 C HN 0.533 nan 8.230 nan 0.000 0.542 130 D N 3.484 123.758 120.400 -0.210 0.000 2.356 130 D HA 0.081 4.721 4.640 -0.001 0.000 0.258 130 D C 0.986 177.229 176.300 -0.094 0.000 1.279 130 D CA -0.123 53.810 54.000 -0.112 0.000 1.016 130 D CB 0.405 41.164 40.800 -0.068 0.000 1.107 130 D HN 0.650 nan 8.370 nan 0.000 0.544 131 E N -0.645 119.520 120.200 -0.058 0.000 2.048 131 E HA -0.243 4.106 4.350 -0.001 0.000 0.202 131 E C 1.322 177.896 176.600 -0.044 0.000 1.021 131 E CA 1.836 58.211 56.400 -0.043 0.000 0.825 131 E CB -0.434 29.250 29.700 -0.027 0.000 0.756 131 E HN 0.398 nan 8.360 nan 0.000 0.454 132 N N -0.132 118.543 118.700 -0.041 0.000 2.515 132 N HA 0.064 4.804 4.740 -0.001 0.000 0.191 132 N C 0.587 176.066 175.510 -0.051 0.000 1.182 132 N CA 0.962 53.993 53.050 -0.033 0.000 0.879 132 N CB 0.622 39.099 38.487 -0.016 0.000 0.984 132 N HN 0.368 nan 8.380 nan 0.000 0.453 133 G N 0.368 109.113 108.800 -0.091 0.000 2.160 133 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.251 133 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.251 133 G C -0.351 174.423 174.900 -0.210 0.000 1.008 133 G CA -0.007 45.013 45.100 -0.135 0.000 0.724 133 G HN 0.451 nan 8.290 nan 0.000 0.514 134 E N -0.797 119.280 120.200 -0.206 0.000 2.227 134 E HA 0.591 4.941 4.350 -0.001 0.000 0.268 134 E C 0.196 176.623 176.600 -0.289 0.000 0.990 134 E CA -0.978 55.331 56.400 -0.151 0.000 0.856 134 E CB 0.908 30.598 29.700 -0.017 0.000 1.159 134 E HN 0.457 nan 8.360 nan 0.000 0.401 135 H N 1.255 120.393 119.070 0.114 0.000 2.581 135 H HA 0.052 4.608 4.556 -0.001 0.000 0.275 135 H C 0.964 176.424 175.328 0.220 0.000 1.126 135 H CA 0.055 56.207 56.048 0.174 0.000 1.097 135 H CB 0.424 30.339 29.762 0.254 0.000 1.626 135 H HN 0.536 nan 8.280 nan 0.000 0.565 136 K N 0.802 121.336 120.400 0.224 0.000 2.281 136 K HA -0.043 4.277 4.320 -0.001 0.000 0.203 136 K C 1.901 178.595 176.600 0.157 0.000 1.046 136 K CA 1.271 57.670 56.287 0.186 0.000 0.938 136 K CB -0.014 32.576 32.500 0.151 0.000 0.737 136 K HN 0.073 nan 8.250 nan 0.000 0.458 137 A N 0.308 123.217 122.820 0.148 0.000 2.119 137 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 137 A C 1.698 179.386 177.584 0.173 0.000 1.152 137 A CA 0.651 52.754 52.037 0.109 0.000 0.708 137 A CB -0.634 18.411 19.000 0.075 0.000 0.805 137 A HN 0.722 nan 8.150 nan 0.000 0.460 138 W N 0.705 122.022 121.300 0.029 0.000 2.640 138 W HA -0.027 4.633 4.660 -0.001 0.000 0.271 138 W C 2.275 178.807 176.519 0.023 0.000 1.218 138 W CA 1.711 59.066 57.345 0.016 0.000 1.382 138 W CB -0.121 29.348 29.460 0.015 0.000 1.067 138 W HN 0.275 nan 8.180 nan 0.000 0.590 139 T N -1.480 113.081 114.554 0.012 0.000 2.896 139 T HA -0.116 4.234 4.350 -0.001 0.000 0.263 139 T C 1.856 176.541 174.700 -0.024 0.000 1.050 139 T CA 1.423 63.419 62.100 -0.175 0.000 1.140 139 T CB -0.475 68.403 68.868 0.015 0.000 0.877 139 T HN 0.167 nan 8.240 nan 0.000 0.457 140 K N 1.708 122.155 120.400 0.079 0.000 2.032 140 K HA -0.047 4.273 4.320 -0.001 0.000 0.209 140 K C -0.658 176.029 176.600 0.145 0.000 1.048 140 K CA 1.363 57.746 56.287 0.161 0.000 0.927 140 K CB -0.865 31.706 32.500 0.118 0.000 0.712 140 K HN 0.307 nan 8.250 nan 0.000 0.441 141 P HA -0.140 nan 4.420 nan 0.000 0.218 141 P C 0.914 178.262 177.300 0.080 0.000 1.149 141 P CA 1.070 64.166 63.100 -0.007 0.000 0.817 141 P CB 0.064 31.726 31.700 -0.065 0.000 0.785 142 Q N -0.507 119.293 119.800 -0.001 0.000 2.084 142 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 142 Q C 2.207 178.462 176.000 0.426 0.000 0.978 142 Q CA 1.863 57.727 55.803 0.102 0.000 0.844 142 Q CB -1.422 27.222 28.738 -0.156 0.000 0.898 142 Q HN 0.211 nan 8.270 nan 0.000 0.426 143 A N -0.073 123.014 122.820 0.445 0.000 1.969 143 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 143 A C 1.781 179.561 177.584 0.328 0.000 1.169 143 A CA 1.002 53.343 52.037 0.507 0.000 0.635 143 A CB -0.666 18.622 19.000 0.480 0.000 0.810 143 A HN 0.295 nan 8.150 nan 0.000 0.445 144 Y N -0.609 119.756 120.300 0.109 0.000 2.373 144 Y HA -0.026 4.524 4.550 -0.001 0.000 0.293 144 Y C 2.097 177.989 175.900 -0.012 0.000 1.129 144 Y CA 0.976 59.072 58.100 -0.006 0.000 1.226 144 Y CB -0.261 38.192 38.460 -0.011 0.000 1.000 144 Y HN 0.341 nan 8.280 nan 0.000 0.549 145 L N -0.723 120.616 121.223 0.193 0.000 2.056 145 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 145 L C 2.436 179.342 176.870 0.059 0.000 1.078 145 L CA 1.502 56.416 54.840 0.122 0.000 0.749 145 L CB -0.442 41.710 42.059 0.156 0.000 0.901 145 L HN 0.187 nan 8.230 nan 0.000 0.433 146 A N -0.293 122.563 122.820 0.061 0.000 1.972 146 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 146 A C 2.129 179.685 177.584 -0.047 0.000 1.169 146 A CA 1.754 53.750 52.037 -0.069 0.000 0.635 146 A CB -0.763 18.093 19.000 -0.239 0.000 0.810 146 A HN 0.486 nan 8.150 nan 0.000 0.446 147 L N 0.039 121.157 121.223 -0.175 0.000 2.093 147 L HA 0.030 4.370 4.340 -0.001 0.000 0.208 147 L C 2.314 179.021 176.870 -0.272 0.000 1.085 147 L CA 2.245 56.767 54.840 -0.529 0.000 0.755 147 L CB -1.021 40.478 42.059 -0.933 0.000 0.904 147 L HN 0.267 nan 8.230 nan 0.000 0.435 148 G N -0.733 107.982 108.800 -0.143 0.000 2.408 148 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.217 148 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.217 148 G C 1.490 176.373 174.900 -0.027 0.000 1.150 148 G CA 0.811 45.873 45.100 -0.064 0.000 0.776 148 G HN 0.505 nan 8.290 nan 0.000 0.542 149 N N 1.323 119.998 118.700 -0.041 0.000 2.120 149 N HA -0.023 4.717 4.740 -0.001 0.000 0.188 149 N C 2.391 177.874 175.510 -0.045 0.000 1.024 149 N CA 1.728 54.753 53.050 -0.042 0.000 0.852 149 N CB -0.464 37.981 38.487 -0.070 0.000 1.003 149 N HN 0.222 nan 8.380 nan 0.000 0.424 150 A N 0.577 123.351 122.820 -0.078 0.000 1.902 150 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 150 A C 2.377 179.928 177.584 -0.055 0.000 1.181 150 A CA 1.073 53.067 52.037 -0.072 0.000 0.623 150 A CB -0.814 18.175 19.000 -0.018 0.000 0.818 150 A HN 0.380 nan 8.150 nan 0.000 0.443 151 L N -1.869 119.312 121.223 -0.070 0.000 2.093 151 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 151 L C 2.566 179.427 176.870 -0.015 0.000 1.085 151 L CA 1.760 56.559 54.840 -0.068 0.000 0.755 151 L CB -0.590 41.410 42.059 -0.098 0.000 0.904 151 L HN 0.646 nan 8.230 nan 0.000 0.435 152 H N -0.681 118.349 119.070 -0.067 0.000 2.363 152 H HA -0.133 4.422 4.556 -0.001 0.000 0.301 152 H C 2.243 177.547 175.328 -0.039 0.000 1.074 152 H CA 1.679 57.701 56.048 -0.042 0.000 1.354 152 H CB 0.355 30.098 29.762 -0.032 0.000 1.397 152 H HN 0.121 nan 8.280 nan 0.000 0.516 153 T N 0.758 115.387 114.554 0.125 0.000 2.720 153 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 153 T C 2.057 176.768 174.700 0.019 0.000 1.037 153 T CA 1.413 63.541 62.100 0.046 0.000 1.144 153 T CB -0.246 68.606 68.868 -0.027 0.000 0.864 153 T HN 0.248 nan 8.240 nan 0.000 0.444 154 L N 0.608 121.823 121.223 -0.014 0.000 2.141 154 L HA -0.039 4.300 4.340 -0.001 0.000 0.209 154 L C 2.965 179.820 176.870 -0.024 0.000 1.094 154 L CA 0.977 55.794 54.840 -0.039 0.000 0.763 154 L CB -0.589 41.426 42.059 -0.073 0.000 0.908 154 L HN 0.234 nan 8.230 nan 0.000 0.437 155 A N 0.242 123.050 122.820 -0.021 0.000 1.930 155 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 155 A C 2.378 179.975 177.584 0.023 0.000 1.175 155 A CA 1.333 53.355 52.037 -0.026 0.000 0.627 155 A CB -0.392 18.550 19.000 -0.096 0.000 0.815 155 A HN 0.333 nan 8.150 nan 0.000 0.443 156 R N -0.713 119.821 120.500 0.057 0.000 2.148 156 R HA 0.088 4.427 4.340 -0.001 0.000 0.223 156 R C 1.475 177.809 176.300 0.056 0.000 1.088 156 R CA 1.043 57.189 56.100 0.076 0.000 0.985 156 R CB -0.317 30.045 30.300 0.103 0.000 0.880 156 R HN 0.469 nan 8.270 nan 0.000 0.451 157 L N 0.518 121.765 121.223 0.039 0.000 2.558 157 L HA 0.082 4.422 4.340 -0.001 0.000 0.225 157 L C -0.025 176.882 176.870 0.062 0.000 1.128 157 L CA -0.001 54.862 54.840 0.039 0.000 0.868 157 L CB -0.129 41.938 42.059 0.014 0.000 1.006 157 L HN 0.262 nan 8.230 nan 0.000 0.454 158 N N 1.203 119.940 118.700 0.061 0.000 2.756 158 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 158 N C -0.450 175.119 175.510 0.099 0.000 1.062 158 N CA 0.685 53.790 53.050 0.092 0.000 0.696 158 N CB -1.067 37.495 38.487 0.125 0.000 0.946 158 N HN 0.302 nan 8.380 nan 0.000 0.548 159 I N 0.447 121.012 120.570 -0.009 0.000 2.404 159 I HA 0.228 4.397 4.170 -0.001 0.000 0.293 159 I C 0.389 176.407 176.117 -0.165 0.000 0.992 159 I CA -0.708 60.490 61.300 -0.170 0.000 1.149 159 I CB 1.590 39.479 38.000 -0.185 0.000 1.315 159 I HN -0.115 nan 8.210 nan 0.000 0.446 160 D N 4.319 124.587 120.400 -0.219 0.000 2.339 160 D HA 0.439 5.078 4.640 -0.001 0.000 0.245 160 D C -0.269 175.959 176.300 -0.119 0.000 1.115 160 D CA 0.251 54.152 54.000 -0.166 0.000 0.917 160 D CB 1.665 42.399 40.800 -0.110 0.000 1.192 160 D HN 0.612 nan 8.370 nan 0.000 0.428 161 S N -0.642 114.954 115.700 -0.174 0.000 2.625 161 S HA 0.659 5.129 4.470 -0.001 0.000 0.271 161 S C -0.998 173.525 174.600 -0.129 0.000 1.161 161 S CA -0.826 57.327 58.200 -0.078 0.000 0.820 161 S CB 2.002 65.134 63.200 -0.113 0.000 1.137 161 S HN 0.242 nan 8.310 nan 0.000 0.470 162 T N 1.986 116.504 114.554 -0.060 0.000 3.050 162 T HA 0.503 4.853 4.350 -0.001 0.000 0.310 162 T C -0.740 173.916 174.700 -0.073 0.000 0.978 162 T CA -0.472 61.569 62.100 -0.099 0.000 1.013 162 T CB 1.370 70.173 68.868 -0.108 0.000 1.000 162 T HN 0.723 nan 8.240 nan 0.000 0.447 163 T N 4.798 119.297 114.554 -0.091 0.000 2.907 163 T HA 0.508 4.858 4.350 -0.001 0.000 0.298 163 T C 0.104 174.778 174.700 -0.044 0.000 1.017 163 T CA -0.331 61.710 62.100 -0.098 0.000 1.118 163 T CB 0.284 69.069 68.868 -0.139 0.000 0.948 163 T HN 0.456 nan 8.240 nan 0.000 0.531 164 M N 2.470 122.051 119.600 -0.032 0.000 2.106 164 M HA 0.298 4.777 4.480 -0.001 0.000 0.288 164 M C 0.629 176.938 176.300 0.015 0.000 0.941 164 M CA -0.352 54.953 55.300 0.009 0.000 0.934 164 M CB 2.398 35.027 32.600 0.048 0.000 1.551 164 M HN 0.650 nan 8.290 nan 0.000 0.437 165 E N 1.725 121.939 120.200 0.024 0.000 2.460 165 E HA 0.116 4.465 4.350 -0.001 0.000 0.200 165 E C 1.103 177.677 176.600 -0.043 0.000 1.011 165 E CA -0.184 56.245 56.400 0.047 0.000 0.912 165 E CB 0.656 30.410 29.700 0.089 0.000 0.953 165 E HN 0.905 nan 8.360 nan 0.000 0.494 166 G N 2.706 111.424 108.800 -0.137 0.000 3.213 166 G HA2 0.316 4.276 3.960 -0.001 0.000 0.263 166 G HA3 0.316 4.276 3.960 -0.001 0.000 0.263 166 G C 0.128 174.927 174.900 -0.167 0.000 0.829 166 G CA -0.033 44.744 45.100 -0.538 0.000 1.983 166 G HN 0.165 nan 8.290 nan 0.000 0.616 167 I N -3.052 117.506 120.570 -0.020 0.000 3.239 167 I HA 0.652 4.822 4.170 -0.001 0.000 0.314 167 I C -1.534 174.626 176.117 0.071 0.000 1.126 167 I CA -1.424 59.874 61.300 -0.003 0.000 0.973 167 I CB 2.745 40.710 38.000 -0.058 0.000 1.252 167 I HN -0.117 nan 8.210 nan 0.000 0.463 168 D N 2.496 122.844 120.400 -0.087 0.000 2.472 168 D HA 0.411 5.050 4.640 -0.001 0.000 0.234 168 D C -2.058 174.220 176.300 -0.036 0.000 1.088 168 D CA -2.124 51.864 54.000 -0.020 0.000 0.882 168 D CB 1.804 42.557 40.800 -0.077 0.000 1.037 168 D HN 0.263 nan 8.370 nan 0.000 0.520 169 P HA -0.103 nan 4.420 nan 0.000 0.216 169 P C 1.021 178.310 177.300 -0.018 0.000 1.150 169 P CA 1.014 64.083 63.100 -0.051 0.000 0.837 169 P CB 0.580 32.224 31.700 -0.094 0.000 0.786 170 E N -0.845 119.361 120.200 0.011 0.000 2.047 170 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 170 E C 1.864 178.469 176.600 0.008 0.000 0.987 170 E CA 0.835 57.245 56.400 0.018 0.000 0.799 170 E CB -0.724 28.992 29.700 0.027 0.000 0.752 170 E HN 0.090 nan 8.360 nan 0.000 0.449 171 L N 1.045 122.264 121.223 -0.007 0.000 2.141 171 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 171 L C 1.999 178.864 176.870 -0.008 0.000 1.094 171 L CA 1.303 56.131 54.840 -0.021 0.000 0.763 171 L CB -0.227 41.805 42.059 -0.045 0.000 0.908 171 L HN 0.120 nan 8.230 nan 0.000 0.437 172 L N -1.767 119.466 121.223 0.017 0.000 2.093 172 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 172 L C 2.394 179.354 176.870 0.151 0.000 1.085 172 L CA 1.109 56.023 54.840 0.123 0.000 0.755 172 L CB -0.451 41.658 42.059 0.084 0.000 0.904 172 L HN 0.154 nan 8.230 nan 0.000 0.435 173 S N -0.926 114.820 115.700 0.075 0.000 2.447 173 S HA -0.178 4.292 4.470 -0.001 0.000 0.233 173 S C 1.802 176.433 174.600 0.052 0.000 1.006 173 S CA 0.971 59.215 58.200 0.075 0.000 0.957 173 S CB -0.017 63.214 63.200 0.051 0.000 0.773 173 S HN 0.400 nan 8.310 nan 0.000 0.507 174 E N 0.689 120.900 120.200 0.019 0.000 2.042 174 E HA 0.029 4.379 4.350 -0.001 0.000 0.189 174 E C 1.890 178.453 176.600 -0.063 0.000 0.974 174 E CA 0.566 56.958 56.400 -0.014 0.000 0.806 174 E CB -0.041 29.646 29.700 -0.021 0.000 0.769 174 E HN 0.431 nan 8.360 nan 0.000 0.451 175 I N 0.071 120.567 120.570 -0.123 0.000 2.252 175 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 175 I C 0.815 176.624 176.117 -0.513 0.000 1.102 175 I CA 1.009 62.107 61.300 -0.337 0.000 1.385 175 I CB 0.034 37.768 38.000 -0.444 0.000 1.064 175 I HN 0.049 nan 8.210 nan 0.000 0.414 176 F N 0.627 120.570 119.950 -0.012 0.000 2.975 176 F HA 0.414 4.940 4.527 -0.001 0.000 0.311 176 F C 1.678 177.475 175.800 -0.004 0.000 1.239 176 F CA -0.280 57.714 58.000 -0.011 0.000 1.282 176 F CB -0.214 38.774 39.000 -0.019 0.000 1.071 176 F HN -0.103 nan 8.300 nan 0.000 0.516 177 A N 0.250 123.109 122.820 0.065 0.000 1.884 177 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 177 A C 2.155 179.783 177.584 0.074 0.000 1.197 177 A CA 2.499 54.570 52.037 0.057 0.000 0.637 177 A CB -0.431 18.579 19.000 0.017 0.000 0.827 177 A HN 0.393 nan 8.150 nan 0.000 0.450 178 D N -0.821 119.619 120.400 0.067 0.000 2.149 178 D HA -0.068 4.571 4.640 -0.001 0.000 0.201 178 D C 1.903 178.245 176.300 0.070 0.000 0.972 178 D CA 1.500 55.538 54.000 0.063 0.000 0.835 178 D CB -0.334 40.494 40.800 0.047 0.000 0.966 178 D HN 0.606 nan 8.370 nan 0.000 0.476 179 E N 0.585 120.838 120.200 0.088 0.000 2.107 179 E HA 0.006 4.356 4.350 -0.001 0.000 0.191 179 E C 1.672 178.274 176.600 0.005 0.000 0.982 179 E CA 0.427 56.853 56.400 0.044 0.000 0.809 179 E CB -0.063 29.679 29.700 0.071 0.000 0.756 179 E HN 0.216 nan 8.360 nan 0.000 0.459 180 L N 0.758 122.026 121.223 0.075 0.000 2.653 180 L HA 0.154 4.493 4.340 -0.001 0.000 0.232 180 L C 0.409 177.397 176.870 0.196 0.000 1.169 180 L CA -0.303 54.598 54.840 0.102 0.000 0.951 180 L CB 0.001 42.127 42.059 0.112 0.000 1.181 180 L HN -0.075 nan 8.230 nan 0.000 0.460 181 K N 1.058 121.563 120.400 0.174 0.000 2.395 181 K HA 0.217 4.536 4.320 -0.001 0.000 0.283 181 K C 1.125 177.886 176.600 0.268 0.000 1.068 181 K CA 0.946 57.338 56.287 0.175 0.000 1.039 181 K CB 0.103 32.676 32.500 0.121 0.000 0.924 181 K HN 0.248 nan 8.250 nan 0.000 0.468 182 G N 2.703 111.606 108.800 0.172 0.000 2.141 182 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 182 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 182 G C -0.761 174.057 174.900 -0.137 0.000 0.982 182 G CA 0.176 45.303 45.100 0.044 0.000 0.662 182 G HN 0.549 nan 8.290 nan 0.000 0.527 183 Y N 0.034 120.370 120.300 0.059 0.000 2.669 183 Y HA 0.651 5.201 4.550 -0.001 0.000 0.335 183 Y C 0.247 176.176 175.900 0.048 0.000 1.116 183 Y CA -0.699 57.438 58.100 0.062 0.000 1.081 183 Y CB 1.426 39.910 38.460 0.040 0.000 1.297 183 Y HN 0.385 nan 8.280 nan 0.000 0.484 184 E N -0.347 119.981 120.200 0.213 0.000 2.393 184 E HA 0.651 5.000 4.350 -0.001 0.000 0.273 184 E C -1.831 174.786 176.600 0.028 0.000 0.918 184 E CA -1.054 55.389 56.400 0.072 0.000 0.773 184 E CB 2.393 32.127 29.700 0.057 0.000 1.275 184 E HN 0.551 nan 8.360 nan 0.000 0.451 185 C N 2.380 121.597 119.300 -0.138 0.000 2.381 185 C HA 0.428 4.888 4.460 -0.001 0.000 0.328 185 C C -0.047 174.790 174.990 -0.255 0.000 1.190 185 C CA -0.317 58.645 59.018 -0.092 0.000 1.369 185 C CB -0.025 27.691 27.740 -0.039 0.000 2.029 185 C HN 0.884 nan 8.230 nan 0.000 0.448 186 H N 2.901 122.064 119.070 0.155 0.000 2.705 186 H HA 0.323 4.878 4.556 -0.001 0.000 0.269 186 H C 0.158 175.565 175.328 0.132 0.000 0.998 186 H CA 0.522 56.664 56.048 0.156 0.000 1.193 186 H CB 1.199 31.086 29.762 0.209 0.000 1.485 186 H HN 0.447 nan 8.280 nan 0.000 0.521 187 V N 0.523 120.533 119.914 0.160 0.000 2.891 187 V HA 0.692 4.812 4.120 -0.001 0.000 0.304 187 V C -1.408 174.726 176.094 0.068 0.000 1.171 187 V CA -0.581 61.744 62.300 0.041 0.000 0.943 187 V CB 1.853 33.561 31.823 -0.192 0.000 1.037 187 V HN 0.296 nan 8.190 nan 0.000 0.427 188 A N 5.240 128.091 122.820 0.052 0.000 2.430 188 A HA 1.007 5.327 4.320 -0.001 0.000 0.300 188 A C -1.665 175.960 177.584 0.069 0.000 1.124 188 A CA -0.724 51.381 52.037 0.114 0.000 0.766 188 A CB 1.910 20.959 19.000 0.082 0.000 1.328 188 A HN 1.446 nan 8.150 nan 0.000 0.424 189 L N 0.664 121.957 121.223 0.116 0.000 2.441 189 L HA 0.741 5.080 4.340 -0.001 0.000 0.270 189 L C -0.050 176.829 176.870 0.014 0.000 0.973 189 L CA -0.060 54.809 54.840 0.049 0.000 0.842 189 L CB 1.334 43.459 42.059 0.111 0.000 1.239 189 L HN 1.031 nan 8.230 nan 0.000 0.406 190 A N 6.129 128.927 122.820 -0.036 0.000 2.310 190 A HA 0.801 5.121 4.320 -0.001 0.000 0.299 190 A C -0.393 177.108 177.584 -0.139 0.000 1.147 190 A CA -0.409 51.553 52.037 -0.125 0.000 0.818 190 A CB 0.334 19.209 19.000 -0.208 0.000 1.096 190 A HN 0.885 nan 8.150 nan 0.000 0.495 191 I N -0.964 119.495 120.570 -0.185 0.000 2.828 191 I HA 0.991 5.161 4.170 -0.001 0.000 0.302 191 I C 0.130 176.139 176.117 -0.181 0.000 1.101 191 I CA -0.438 60.782 61.300 -0.133 0.000 1.031 191 I CB 2.373 40.305 38.000 -0.113 0.000 1.231 191 I HN 1.073 nan 8.210 nan 0.000 0.427 192 G N 2.784 111.510 108.800 -0.122 0.000 2.455 192 G HA2 0.259 4.219 3.960 -0.001 0.000 0.223 192 G HA3 0.259 4.219 3.960 -0.001 0.000 0.223 192 G C -2.333 172.356 174.900 -0.351 0.000 1.226 192 G CA -0.756 44.265 45.100 -0.133 0.000 0.948 192 G HN 0.645 nan 8.290 nan 0.000 0.478 193 Y N 1.863 122.337 120.300 0.289 0.000 2.361 193 Y HA 0.516 5.066 4.550 -0.001 0.000 0.337 193 Y C 0.853 176.794 175.900 0.068 0.000 0.965 193 Y CA -0.917 57.260 58.100 0.128 0.000 1.091 193 Y CB 1.501 39.975 38.460 0.024 0.000 1.182 193 Y HN 0.766 nan 8.280 nan 0.000 0.450 194 H N 1.766 120.862 119.070 0.043 0.000 2.836 194 H HA 0.035 4.591 4.556 -0.001 0.000 0.368 194 H C -0.555 174.804 175.328 0.051 0.000 1.164 194 H CA -0.158 55.835 56.048 -0.092 0.000 1.425 194 H CB 0.651 30.376 29.762 -0.061 0.000 1.414 194 H HN 0.720 nan 8.280 nan 0.000 0.614 195 H N 3.175 122.266 119.070 0.034 0.000 2.899 195 H HA 0.045 4.601 4.556 -0.001 0.000 0.303 195 H C -1.682 173.688 175.328 0.070 0.000 1.042 195 H CA -1.752 54.316 56.048 0.033 0.000 1.479 195 H CB 1.119 30.926 29.762 0.075 0.000 1.493 195 H HN 0.490 nan 8.280 nan 0.000 0.534 196 P HA -0.164 nan 4.420 nan 0.000 0.218 196 P C 0.959 178.366 177.300 0.178 0.000 1.146 196 P CA 1.938 65.041 63.100 0.004 0.000 0.813 196 P CB 0.448 32.084 31.700 -0.107 0.000 0.778 197 S N -3.233 112.667 115.700 0.334 0.000 2.663 197 S HA 0.171 4.641 4.470 -0.001 0.000 0.247 197 S C 1.485 176.211 174.600 0.210 0.000 1.074 197 S CA -0.358 57.991 58.200 0.248 0.000 0.955 197 S CB -0.414 62.904 63.200 0.196 0.000 0.901 197 S HN 0.019 nan 8.310 nan 0.000 0.505 198 E N 1.309 121.640 120.200 0.217 0.000 2.474 198 E HA 0.126 4.476 4.350 -0.001 0.000 0.195 198 E C -0.610 176.039 176.600 0.082 0.000 1.039 198 E CA 0.024 56.428 56.400 0.008 0.000 0.881 198 E CB 0.219 29.720 29.700 -0.333 0.000 0.970 198 E HN 0.384 nan 8.360 nan 0.000 0.486 199 D N 0.508 120.988 120.400 0.133 0.000 2.422 199 D HA -0.041 4.599 4.640 -0.001 0.000 0.227 199 D C 0.711 176.978 176.300 -0.055 0.000 1.190 199 D CA -0.410 53.597 54.000 0.012 0.000 0.905 199 D CB 0.161 41.002 40.800 0.068 0.000 1.034 199 D HN 0.156 nan 8.370 nan 0.000 0.507 200 Y N 2.669 122.988 120.300 0.031 0.000 2.421 200 Y HA -0.023 4.526 4.550 -0.001 0.000 0.292 200 Y C 1.496 177.381 175.900 -0.026 0.000 1.136 200 Y CA 0.601 58.703 58.100 0.002 0.000 1.255 200 Y CB -0.647 37.818 38.460 0.009 0.000 0.991 200 Y HN 0.204 nan 8.280 nan 0.000 0.552 201 N N 1.101 119.450 118.700 -0.585 0.000 2.459 201 N HA -0.031 4.709 4.740 -0.001 0.000 0.181 201 N C 1.818 177.107 175.510 -0.369 0.000 1.046 201 N CA 0.953 53.822 53.050 -0.301 0.000 0.904 201 N CB -0.344 37.999 38.487 -0.240 0.000 0.964 201 N HN 0.531 nan 8.380 nan 0.000 0.444 202 A N -0.936 121.591 122.820 -0.489 0.000 2.067 202 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 202 A C 2.009 179.283 177.584 -0.518 0.000 1.158 202 A CA 1.419 52.937 52.037 -0.865 0.000 0.661 202 A CB -0.216 18.367 19.000 -0.695 0.000 0.801 202 A HN 0.279 nan 8.150 nan 0.000 0.452 203 S N -0.905 114.634 115.700 -0.268 0.000 2.524 203 S HA 0.345 4.815 4.470 -0.001 0.000 0.215 203 S C 0.387 174.922 174.600 -0.109 0.000 0.986 203 S CA -0.373 57.736 58.200 -0.152 0.000 0.911 203 S CB -0.048 63.115 63.200 -0.062 0.000 0.805 203 S HN 0.415 nan 8.310 nan 0.000 0.501 204 L N 2.589 123.747 121.223 -0.109 0.000 2.375 204 L HA 0.385 4.725 4.340 -0.001 0.000 0.271 204 L C -2.335 174.490 176.870 -0.075 0.000 1.107 204 L CA -2.039 52.772 54.840 -0.050 0.000 0.806 204 L CB -0.046 42.020 42.059 0.012 0.000 1.146 204 L HN -0.049 nan 8.230 nan 0.000 0.447 205 P HA 0.127 nan 4.420 nan 0.000 0.271 205 P C -0.922 176.359 177.300 -0.031 0.000 1.218 205 P CA -0.498 62.577 63.100 -0.042 0.000 0.780 205 P CB 0.590 32.276 31.700 -0.023 0.000 0.901 206 K N 1.188 121.568 120.400 -0.033 0.000 2.218 206 K HA 0.423 4.743 4.320 -0.001 0.000 0.276 206 K C -0.441 176.155 176.600 -0.006 0.000 1.022 206 K CA -0.267 56.010 56.287 -0.016 0.000 0.946 206 K CB 0.359 32.847 32.500 -0.021 0.000 1.000 206 K HN 0.344 nan 8.250 nan 0.000 0.468 207 S N 3.148 118.849 115.700 0.002 0.000 2.594 207 S HA 0.554 5.024 4.470 -0.001 0.000 0.296 207 S C -1.376 173.228 174.600 0.006 0.000 1.124 207 S CA -0.920 57.283 58.200 0.005 0.000 1.011 207 S CB 0.680 63.885 63.200 0.009 0.000 1.016 207 S HN 0.599 nan 8.310 nan 0.000 0.485 208 R N 2.534 123.039 120.500 0.008 0.000 2.836 208 R HA 0.453 4.792 4.340 -0.001 0.000 0.269 208 R C -0.796 175.511 176.300 0.011 0.000 1.010 208 R CA -0.920 55.184 56.100 0.006 0.000 0.930 208 R CB 1.099 31.402 30.300 0.005 0.000 1.218 208 R HN 0.647 nan 8.270 nan 0.000 0.473 209 K N 0.787 121.190 120.400 0.006 0.000 2.336 209 K HA 0.278 4.598 4.320 -0.001 0.000 0.262 209 K C 0.201 176.816 176.600 0.025 0.000 0.992 209 K CA 0.014 56.306 56.287 0.009 0.000 0.927 209 K CB 0.468 32.965 32.500 -0.005 0.000 0.956 209 K HN 0.664 nan 8.250 nan 0.000 0.495 210 A N 2.210 125.053 122.820 0.039 0.000 2.531 210 A HA -0.044 4.276 4.320 -0.001 0.000 0.236 210 A C 0.883 178.534 177.584 0.111 0.000 1.062 210 A CA -0.055 52.029 52.037 0.078 0.000 0.760 210 A CB -0.266 18.775 19.000 0.068 0.000 0.995 210 A HN 0.891 nan 8.150 nan 0.000 0.501 211 F N 1.749 121.696 119.950 -0.006 0.000 2.087 211 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 211 F C 2.485 178.282 175.800 -0.005 0.000 1.100 211 F CA 2.580 60.577 58.000 -0.007 0.000 1.226 211 F CB 0.159 39.154 39.000 -0.007 0.000 0.983 211 F HN 0.762 nan 8.300 nan 0.000 0.479 212 E N -0.564 119.829 120.200 0.321 0.000 2.418 212 E HA -0.173 4.177 4.350 -0.001 0.000 0.197 212 E C 1.112 177.741 176.600 0.049 0.000 1.026 212 E CA 1.181 57.696 56.400 0.193 0.000 0.862 212 E CB -0.676 29.127 29.700 0.172 0.000 0.799 212 E HN 0.473 nan 8.360 nan 0.000 0.518 213 D N 1.028 121.442 120.400 0.023 0.000 2.289 213 D HA -0.048 4.592 4.640 -0.001 0.000 0.207 213 D C 1.922 178.193 176.300 -0.048 0.000 0.966 213 D CA 1.282 55.278 54.000 -0.007 0.000 0.868 213 D CB 0.616 41.418 40.800 0.002 0.000 0.943 213 D HN 0.313 nan 8.370 nan 0.000 0.514 214 V N -2.313 117.541 119.914 -0.101 0.000 3.612 214 V HA 0.359 4.478 4.120 -0.001 0.000 0.268 214 V C 0.678 176.649 176.094 -0.205 0.000 1.365 214 V CA -0.201 62.018 62.300 -0.135 0.000 1.044 214 V CB 0.459 32.203 31.823 -0.132 0.000 0.820 214 V HN -0.147 nan 8.190 nan 0.000 0.444 215 I N 1.078 121.461 120.570 -0.311 0.000 2.465 215 I HA 0.617 4.787 4.170 -0.001 0.000 0.291 215 I C -0.506 175.506 176.117 -0.175 0.000 1.014 215 I CA -0.195 60.884 61.300 -0.368 0.000 1.093 215 I CB 2.258 39.724 38.000 -0.889 0.000 1.267 215 I HN -0.031 nan 8.210 nan 0.000 0.431 216 T N 6.648 121.147 114.554 -0.092 0.000 2.841 216 T HA 0.602 4.952 4.350 -0.001 0.000 0.285 216 T C -0.387 174.316 174.700 0.005 0.000 0.991 216 T CA -0.340 61.750 62.100 -0.017 0.000 0.966 216 T CB 1.240 70.098 68.868 -0.017 0.000 0.962 216 T HN 0.243 nan 8.240 nan 0.000 0.438 217 I N 4.278 124.874 120.570 0.044 0.000 2.378 217 I HA 0.492 4.661 4.170 -0.001 0.000 0.291 217 I C -0.367 175.770 176.117 0.032 0.000 0.992 217 I CA -0.652 60.676 61.300 0.047 0.000 1.154 217 I CB 1.143 39.193 38.000 0.083 0.000 1.315 217 I HN 0.342 nan 8.210 nan 0.000 0.448 218 L N 0.000 121.236 121.223 0.021 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 218 L CA 0.000 54.849 54.840 0.015 0.000 0.813 218 L CB 0.000 42.064 42.059 0.008 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502