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 3p5n_1_A DATA FIRST_RESID 10 DATA SEQUENCE QQNKRLITIS MLSAIAFVLT FIKFPIPFLP PYLTLDFSDV PSLLATFTFG DATA SEQUENCE PVAGIIVALV KNLLNYLFSM GDPVGPFANF LAGASFLLTA YAIYKNKRST DATA SEQUENCE KSLITGLIIA TIVMTIVLSI LNYFVLLPLY GMXXXXXXXX XXXKVIIVSG DATA SEQUENCE IIPFNIIKGI VISIVFILLY RRLANFLKR 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.051 176.000 0.085 0.000 1.003 10 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 10 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 11 Q N 2.244 122.083 119.800 0.064 0.000 2.152 11 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 11 Q C 1.738 177.758 176.000 0.034 0.000 0.985 11 Q CA 2.129 57.964 55.803 0.054 0.000 0.863 11 Q CB -0.485 28.275 28.738 0.036 0.000 0.904 11 Q HN 0.493 nan 8.270 nan 0.000 0.422 12 N N 0.410 119.129 118.700 0.030 0.000 2.270 12 N HA -0.091 4.648 4.740 -0.000 0.000 0.181 12 N C 1.415 176.938 175.510 0.022 0.000 1.016 12 N CA 0.988 54.048 53.050 0.017 0.000 0.870 12 N CB 0.034 38.531 38.487 0.017 0.000 0.979 12 N HN 0.284 nan 8.380 nan 0.000 0.431 13 K N 1.207 121.638 120.400 0.052 0.000 2.026 13 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 13 K C 2.155 178.804 176.600 0.082 0.000 1.048 13 K CA 0.887 57.221 56.287 0.079 0.000 0.929 13 K CB -0.131 32.437 32.500 0.113 0.000 0.713 13 K HN 0.130 nan 8.250 nan 0.000 0.439 14 R N 1.570 122.125 120.500 0.092 0.000 2.091 14 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 14 R C 2.313 178.433 176.300 -0.299 0.000 1.136 14 R CA 1.432 57.441 56.100 -0.152 0.000 0.959 14 R CB -0.400 29.875 30.300 -0.043 0.000 0.856 14 R HN 0.266 nan 8.270 nan 0.000 0.437 15 L N 0.689 121.830 121.223 -0.137 0.000 2.046 15 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 15 L C 2.232 179.043 176.870 -0.098 0.000 1.077 15 L CA 1.425 56.193 54.840 -0.120 0.000 0.747 15 L CB -0.207 41.816 42.059 -0.061 0.000 0.896 15 L HN 0.281 nan 8.230 nan 0.000 0.432 16 I N 0.150 120.687 120.570 -0.056 0.000 2.127 16 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 16 I C 2.639 178.733 176.117 -0.039 0.000 1.075 16 I CA 2.082 63.364 61.300 -0.030 0.000 1.334 16 I CB -0.905 37.096 38.000 0.000 0.000 1.040 16 I HN 0.487 nan 8.210 nan 0.000 0.405 17 T N -0.302 114.223 114.554 -0.047 0.000 2.821 17 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 17 T C 1.966 176.615 174.700 -0.086 0.000 1.046 17 T CA 0.845 62.927 62.100 -0.029 0.000 1.139 17 T CB -0.541 68.358 68.868 0.052 0.000 0.871 17 T HN 0.148 nan 8.240 nan 0.000 0.454 18 I N 1.912 122.360 120.570 -0.204 0.000 2.151 18 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 18 I C 2.848 178.912 176.117 -0.089 0.000 1.080 18 I CA 1.500 62.689 61.300 -0.184 0.000 1.339 18 I CB -1.058 36.801 38.000 -0.236 0.000 1.039 18 I HN 0.319 nan 8.210 nan 0.000 0.409 19 S N 0.666 116.323 115.700 -0.072 0.000 2.370 19 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 19 S C 1.995 176.589 174.600 -0.010 0.000 1.033 19 S CA 1.466 59.644 58.200 -0.036 0.000 1.011 19 S CB -0.216 62.967 63.200 -0.028 0.000 0.852 19 S HN 0.378 nan 8.310 nan 0.000 0.457 20 M N 0.590 120.188 119.600 -0.003 0.000 2.086 20 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 20 M C 2.104 178.420 176.300 0.026 0.000 1.067 20 M CA 1.417 56.728 55.300 0.018 0.000 1.116 20 M CB -0.817 31.798 32.600 0.025 0.000 1.348 20 M HN 0.237 nan 8.290 nan 0.000 0.407 21 L N -0.213 121.021 121.223 0.018 0.000 2.083 21 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 21 L C 2.644 179.528 176.870 0.024 0.000 1.083 21 L CA 1.021 55.877 54.840 0.028 0.000 0.752 21 L CB -0.454 41.619 42.059 0.023 0.000 0.899 21 L HN 0.264 nan 8.230 nan 0.000 0.433 22 S N -0.359 115.346 115.700 0.010 0.000 2.383 22 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 22 S C 2.174 176.809 174.600 0.058 0.000 1.026 22 S CA 1.001 59.209 58.200 0.014 0.000 0.981 22 S CB -0.248 62.942 63.200 -0.017 0.000 0.818 22 S HN 0.500 nan 8.310 nan 0.000 0.472 23 A N 1.583 124.441 122.820 0.063 0.000 1.858 23 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 23 A C 2.053 179.699 177.584 0.103 0.000 1.190 23 A CA 1.326 53.429 52.037 0.110 0.000 0.617 23 A CB -0.751 18.297 19.000 0.080 0.000 0.827 23 A HN 0.413 nan 8.150 nan 0.000 0.443 24 I N 0.144 120.752 120.570 0.063 0.000 2.208 24 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 24 I C 2.889 179.026 176.117 0.032 0.000 1.097 24 I CA 1.324 62.651 61.300 0.045 0.000 1.363 24 I CB -0.314 37.713 38.000 0.044 0.000 1.051 24 I HN 0.333 nan 8.210 nan 0.000 0.413 25 A N 0.222 123.067 122.820 0.042 0.000 1.877 25 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 25 A C 2.289 179.872 177.584 -0.002 0.000 1.186 25 A CA 1.541 53.593 52.037 0.024 0.000 0.620 25 A CB -1.086 17.929 19.000 0.025 0.000 0.822 25 A HN 0.427 nan 8.150 nan 0.000 0.443 26 F N 1.035 120.893 119.950 -0.153 0.000 2.091 26 F HA -0.181 4.345 4.527 -0.000 0.000 0.299 26 F C 2.253 177.797 175.800 -0.426 0.000 1.103 26 F CA 1.677 59.513 58.000 -0.273 0.000 1.228 26 F CB -0.859 38.029 39.000 -0.187 0.000 0.984 26 F HN 0.033 nan 8.300 nan 0.000 0.477 27 V N 1.239 120.946 119.914 -0.344 0.000 2.219 27 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 27 V C 2.571 178.489 176.094 -0.293 0.000 1.053 27 V CA 2.374 64.487 62.300 -0.312 0.000 1.009 27 V CB -0.918 30.864 31.823 -0.068 0.000 0.636 27 V HN 0.403 nan 8.190 nan 0.000 0.445 28 L N -0.286 120.853 121.223 -0.139 0.000 2.556 28 L HA -0.185 4.155 4.340 -0.000 0.000 0.230 28 L C 2.384 179.169 176.870 -0.142 0.000 1.163 28 L CA 1.316 56.131 54.840 -0.041 0.000 0.819 28 L CB -1.004 41.092 42.059 0.061 0.000 0.939 28 L HN 0.371 nan 8.230 nan 0.000 0.452 29 T N -0.432 113.872 114.554 -0.416 0.000 2.867 29 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 29 T C 1.428 175.899 174.700 -0.382 0.000 1.057 29 T CA 1.400 63.220 62.100 -0.467 0.000 1.136 29 T CB -0.161 68.293 68.868 -0.690 0.000 0.874 29 T HN 0.309 nan 8.240 nan 0.000 0.466 30 F N 0.179 120.097 119.950 -0.053 0.000 2.619 30 F HA 0.374 4.901 4.527 -0.000 0.000 0.293 30 F C 0.942 176.761 175.800 0.032 0.000 1.119 30 F CA -0.136 57.847 58.000 -0.027 0.000 1.445 30 F CB -0.058 38.895 39.000 -0.079 0.000 1.119 30 F HN 0.001 nan 8.300 nan 0.000 0.573 31 I N 3.307 123.994 120.570 0.196 0.000 2.382 31 I HA 0.018 4.188 4.170 -0.000 0.000 0.297 31 I C 0.014 176.277 176.117 0.243 0.000 1.172 31 I CA 0.106 61.549 61.300 0.239 0.000 1.825 31 I CB -0.846 37.308 38.000 0.255 0.000 1.509 31 I HN 0.088 nan 8.210 nan 0.000 0.842 32 K N 4.393 124.898 120.400 0.175 0.000 2.208 32 K HA 0.766 5.085 4.320 -0.000 0.000 0.247 32 K C -0.814 175.859 176.600 0.122 0.000 0.953 32 K CA -0.726 55.544 56.287 -0.029 0.000 0.837 32 K CB 1.913 34.381 32.500 -0.054 0.000 1.131 32 K HN 0.216 nan 8.250 nan 0.000 0.431 33 F N -2.005 117.958 119.950 0.021 0.000 3.361 33 F HA 0.344 4.871 4.527 -0.000 0.000 0.390 33 F C -2.959 172.853 175.800 0.020 0.000 1.251 33 F CA -2.344 55.671 58.000 0.024 0.000 1.260 33 F CB 0.553 39.572 39.000 0.032 0.000 1.847 33 F HN 0.321 nan 8.300 nan 0.000 0.673 34 P HA -0.070 nan 4.420 nan 0.000 0.269 34 P C -0.052 177.295 177.300 0.078 0.000 1.185 34 P CA 0.105 63.219 63.100 0.023 0.000 0.769 34 P CB 0.720 32.432 31.700 0.020 0.000 0.809 35 I N 3.463 124.072 120.570 0.065 0.000 2.365 35 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 35 I C -1.973 174.158 176.117 0.023 0.000 1.004 35 I CA -3.183 58.180 61.300 0.105 0.000 1.311 35 I CB 0.273 38.386 38.000 0.189 0.000 1.401 35 I HN 0.168 nan 8.210 nan 0.000 0.491 36 P HA 0.074 nan 4.420 nan 0.000 0.264 36 P C -0.096 177.029 177.300 -0.291 0.000 1.183 36 P CA 0.309 63.143 63.100 -0.444 0.000 0.763 36 P CB 0.134 31.431 31.700 -0.671 0.000 0.807 37 F N -1.629 118.351 119.950 0.050 0.000 2.705 37 F HA -0.262 4.265 4.527 -0.000 0.000 0.413 37 F C 0.303 176.127 175.800 0.040 0.000 0.588 37 F CA 0.565 58.591 58.000 0.043 0.000 1.187 37 F CB -1.951 37.073 39.000 0.040 0.000 1.737 37 F HN 0.190 nan 8.300 nan 0.000 0.285 38 L N 0.545 121.857 121.223 0.149 0.000 2.333 38 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 38 L C -1.954 174.923 176.870 0.011 0.000 1.010 38 L CA -2.123 52.770 54.840 0.087 0.000 0.818 38 L CB 1.388 43.507 42.059 0.100 0.000 1.306 38 L HN -0.441 nan 8.230 nan 0.000 0.430 39 P HA -0.066 nan 4.420 nan 0.000 0.269 39 P C -2.292 174.940 177.300 -0.113 0.000 1.185 39 P CA -0.344 62.725 63.100 -0.051 0.000 0.769 39 P CB -0.011 31.471 31.700 -0.363 0.000 0.809 40 P HA 0.066 nan 4.420 nan 0.000 0.275 40 P C 0.430 177.808 177.300 0.131 0.000 1.310 40 P CA 0.409 63.556 63.100 0.080 0.000 0.904 40 P CB -0.037 31.728 31.700 0.108 0.000 1.381 41 Y N -0.599 119.637 120.300 -0.106 0.000 2.561 41 Y HA 0.231 4.781 4.550 -0.000 0.000 0.291 41 Y C 0.636 176.416 175.900 -0.200 0.000 1.141 41 Y CA -1.018 57.016 58.100 -0.111 0.000 1.303 41 Y CB -1.819 36.593 38.460 -0.080 0.000 1.015 41 Y HN -0.206 nan 8.280 nan 0.000 0.547 42 L N 2.213 123.131 121.223 -0.508 0.000 2.270 42 L HA 0.328 4.668 4.340 -0.000 0.000 0.286 42 L C 1.124 177.696 176.870 -0.498 0.000 1.059 42 L CA 0.146 54.495 54.840 -0.820 0.000 0.839 42 L CB 1.013 42.187 42.059 -1.475 0.000 1.221 42 L HN 0.208 nan 8.230 nan 0.000 0.431 43 T N 0.446 114.835 114.554 -0.275 0.000 3.046 43 T HA 0.233 4.583 4.350 -0.000 0.000 0.242 43 T C 0.459 175.026 174.700 -0.220 0.000 1.018 43 T CA -0.119 61.885 62.100 -0.160 0.000 1.131 43 T CB 0.216 69.018 68.868 -0.110 0.000 0.904 43 T HN 0.335 nan 8.240 nan 0.000 0.459 44 L N 2.375 123.508 121.223 -0.150 0.000 2.456 44 L HA 0.074 4.414 4.340 -0.000 0.000 0.574 44 L C -1.800 174.634 176.870 -0.727 0.000 1.000 44 L CA 0.360 54.989 54.840 -0.352 0.000 1.269 44 L CB -1.001 40.833 42.059 -0.375 0.000 1.865 44 L HN 0.836 nan 8.230 nan 0.000 0.941 45 D N 3.877 123.923 120.400 -0.591 0.000 2.583 45 D HA 0.461 5.101 4.640 -0.000 0.000 0.248 45 D C -0.011 175.944 176.300 -0.574 0.000 1.209 45 D CA -0.405 53.245 54.000 -0.582 0.000 0.848 45 D CB 0.289 40.938 40.800 -0.253 0.000 1.431 45 D HN 0.221 nan 8.370 nan 0.000 0.436 46 F N 0.411 120.335 119.950 -0.045 0.000 2.701 46 F HA 0.143 4.670 4.527 -0.000 0.000 0.295 46 F C 2.145 177.919 175.800 -0.043 0.000 1.165 46 F CA -0.295 57.685 58.000 -0.032 0.000 1.399 46 F CB -0.187 38.825 39.000 0.021 0.000 0.996 46 F HN 0.333 nan 8.300 nan 0.000 0.513 47 S N -1.483 114.231 115.700 0.024 0.000 2.537 47 S HA -0.152 4.318 4.470 -0.000 0.000 0.240 47 S C 1.271 175.854 174.600 -0.028 0.000 0.981 47 S CA 1.194 59.387 58.200 -0.012 0.000 0.948 47 S CB -0.208 62.951 63.200 -0.068 0.000 0.759 47 S HN 0.388 nan 8.310 nan 0.000 0.531 48 D N 0.514 120.884 120.400 -0.049 0.000 2.388 48 D HA 0.185 4.825 4.640 -0.000 0.000 0.208 48 D C 1.852 178.115 176.300 -0.061 0.000 1.035 48 D CA 0.259 54.198 54.000 -0.102 0.000 0.875 48 D CB 0.283 40.961 40.800 -0.204 0.000 0.984 48 D HN 0.289 nan 8.370 nan 0.000 0.508 49 V N 2.910 122.852 119.914 0.047 0.000 2.295 49 V HA -0.151 3.968 4.120 -0.000 0.000 0.246 49 V C -0.590 175.586 176.094 0.137 0.000 1.049 49 V CA 1.894 64.276 62.300 0.137 0.000 1.024 49 V CB -1.224 30.741 31.823 0.236 0.000 0.648 49 V HN 0.171 nan 8.190 nan 0.000 0.447 50 P HA -0.129 nan 4.420 nan 0.000 0.219 50 P C 1.983 179.301 177.300 0.029 0.000 1.150 50 P CA 1.790 64.942 63.100 0.086 0.000 0.814 50 P CB -0.066 31.673 31.700 0.066 0.000 0.787 51 S N -0.169 115.515 115.700 -0.026 0.000 2.365 51 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 51 S C 2.001 176.504 174.600 -0.161 0.000 1.039 51 S CA 1.175 59.321 58.200 -0.090 0.000 1.033 51 S CB -0.990 62.136 63.200 -0.122 0.000 0.887 51 S HN 0.039 nan 8.310 nan 0.000 0.447 52 L N 0.746 121.841 121.223 -0.214 0.000 2.109 52 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 52 L C 2.438 179.171 176.870 -0.228 0.000 1.086 52 L CA 0.911 55.450 54.840 -0.502 0.000 0.760 52 L CB -0.490 41.035 42.059 -0.891 0.000 0.910 52 L HN 0.359 nan 8.230 nan 0.000 0.437 53 L N -0.388 120.958 121.223 0.206 0.000 2.042 53 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 53 L C 2.925 179.925 176.870 0.217 0.000 1.076 53 L CA 1.185 56.242 54.840 0.362 0.000 0.749 53 L CB -0.932 41.319 42.059 0.320 0.000 0.893 53 L HN 0.238 nan 8.230 nan 0.000 0.432 54 A N 0.299 123.182 122.820 0.105 0.000 1.892 54 A HA -0.290 4.029 4.320 -0.000 0.000 0.218 54 A C 2.502 180.131 177.584 0.075 0.000 1.188 54 A CA 2.742 54.839 52.037 0.100 0.000 0.631 54 A CB -1.075 17.924 19.000 -0.002 0.000 0.822 54 A HN 0.518 nan 8.150 nan 0.000 0.447 55 T N -2.928 111.543 114.554 -0.140 0.000 2.857 55 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 55 T C 1.019 175.648 174.700 -0.119 0.000 1.048 55 T CA 1.216 63.148 62.100 -0.279 0.000 1.139 55 T CB -0.439 68.100 68.868 -0.549 0.000 0.874 55 T HN 0.199 nan 8.240 nan 0.000 0.455 56 F N 1.860 121.826 119.950 0.026 0.000 2.676 56 F HA 0.417 4.944 4.527 -0.000 0.000 0.300 56 F C 1.873 177.785 175.800 0.188 0.000 1.160 56 F CA -0.461 57.578 58.000 0.065 0.000 1.401 56 F CB -0.743 38.153 39.000 -0.173 0.000 1.037 56 F HN 0.263 nan 8.300 nan 0.000 0.522 57 T N -2.262 112.481 114.554 0.316 0.000 3.115 57 T HA 0.227 4.577 4.350 -0.000 0.000 0.256 57 T C 0.585 175.217 174.700 -0.114 0.000 0.970 57 T CA 0.418 62.624 62.100 0.176 0.000 1.010 57 T CB 0.266 69.297 68.868 0.272 0.000 1.151 57 T HN -0.078 nan 8.240 nan 0.000 0.479 58 F N 0.831 120.828 119.950 0.079 0.000 3.084 58 F HA 0.660 5.187 4.527 -0.000 0.000 0.232 58 F C 1.648 177.429 175.800 -0.033 0.000 1.511 58 F CA -0.963 57.058 58.000 0.036 0.000 0.942 58 F CB -0.357 38.650 39.000 0.012 0.000 1.935 58 F HN 0.090 nan 8.300 nan 0.000 0.403 59 G N 0.084 108.979 108.800 0.158 0.000 2.611 59 G HA2 0.258 4.218 3.960 -0.000 0.000 0.273 59 G HA3 0.258 4.218 3.960 -0.000 0.000 0.273 59 G C -2.066 172.640 174.900 -0.322 0.000 1.305 59 G CA -0.724 44.332 45.100 -0.074 0.000 1.010 59 G HN 0.316 nan 8.290 nan 0.000 0.509 60 P HA -0.031 nan 4.420 nan 0.000 0.227 60 P C 2.026 179.214 177.300 -0.187 0.000 1.161 60 P CA 1.140 63.989 63.100 -0.418 0.000 0.788 60 P CB -0.012 31.475 31.700 -0.355 0.000 0.822 61 V N -1.325 118.521 119.914 -0.113 0.000 2.358 61 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 61 V C 2.578 178.642 176.094 -0.049 0.000 1.047 61 V CA 1.808 64.079 62.300 -0.048 0.000 1.035 61 V CB -2.173 29.642 31.823 -0.014 0.000 0.658 61 V HN 0.034 nan 8.190 nan 0.000 0.452 62 A N 1.552 124.343 122.820 -0.049 0.000 1.908 62 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 62 A C 2.437 179.974 177.584 -0.079 0.000 1.181 62 A CA 2.327 54.326 52.037 -0.064 0.000 0.627 62 A CB -1.639 17.360 19.000 -0.002 0.000 0.818 62 A HN 0.742 nan 8.150 nan 0.000 0.445 63 G N 0.252 108.987 108.800 -0.108 0.000 2.459 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 63 G C 1.376 176.215 174.900 -0.102 0.000 1.183 63 G CA 1.251 46.267 45.100 -0.141 0.000 0.776 63 G HN 0.389 nan 8.290 nan 0.000 0.552 64 I N 1.011 121.535 120.570 -0.076 0.000 2.286 64 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 64 I C 2.803 178.963 176.117 0.071 0.000 1.115 64 I CA 0.643 61.942 61.300 -0.002 0.000 1.392 64 I CB -1.141 36.886 38.000 0.045 0.000 1.065 64 I HN 0.180 nan 8.210 nan 0.000 0.418 65 I N 0.489 121.069 120.570 0.018 0.000 2.194 65 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 65 I C 2.559 178.681 176.117 0.009 0.000 1.093 65 I CA 1.233 62.539 61.300 0.009 0.000 1.355 65 I CB -0.231 37.748 38.000 -0.034 0.000 1.046 65 I HN 0.006 nan 8.210 nan 0.000 0.413 66 V N 0.714 120.620 119.914 -0.015 0.000 2.307 66 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 66 V C 2.665 178.766 176.094 0.012 0.000 1.045 66 V CA 1.898 64.189 62.300 -0.015 0.000 1.024 66 V CB -1.105 30.697 31.823 -0.034 0.000 0.651 66 V HN 0.496 nan 8.190 nan 0.000 0.449 67 A N -0.242 122.586 122.820 0.013 0.000 1.940 67 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 67 A C 2.206 179.919 177.584 0.216 0.000 1.176 67 A CA 2.203 54.261 52.037 0.035 0.000 0.631 67 A CB -0.521 18.408 19.000 -0.118 0.000 0.814 67 A HN 0.496 nan 8.150 nan 0.000 0.446 68 L N -0.356 121.039 121.223 0.288 0.000 2.023 68 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 68 L C 2.385 179.279 176.870 0.041 0.000 1.073 68 L CA 1.748 56.711 54.840 0.206 0.000 0.745 68 L CB -0.330 41.794 42.059 0.109 0.000 0.900 68 L HN 0.146 nan 8.230 nan 0.000 0.435 69 V N 0.913 120.831 119.914 0.006 0.000 2.332 69 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 69 V C 2.653 178.696 176.094 -0.086 0.000 1.055 69 V CA 2.310 64.576 62.300 -0.056 0.000 1.038 69 V CB -1.122 30.662 31.823 -0.065 0.000 0.651 69 V HN 0.663 nan 8.190 nan 0.000 0.450 70 K N 0.532 120.915 120.400 -0.029 0.000 2.032 70 K HA -0.262 4.057 4.320 -0.000 0.000 0.209 70 K C 1.926 178.531 176.600 0.008 0.000 1.048 70 K CA 2.252 58.536 56.287 -0.005 0.000 0.927 70 K CB -0.469 32.047 32.500 0.027 0.000 0.712 70 K HN 0.398 nan 8.250 nan 0.000 0.441 71 N N 0.725 119.451 118.700 0.044 0.000 2.188 71 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 71 N C 1.800 177.360 175.510 0.083 0.000 1.018 71 N CA 0.933 54.029 53.050 0.077 0.000 0.858 71 N CB -0.244 38.314 38.487 0.119 0.000 0.989 71 N HN 0.116 nan 8.380 nan 0.000 0.426 72 L N 1.337 122.578 121.223 0.030 0.000 1.976 72 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 72 L C 2.348 179.251 176.870 0.055 0.000 1.071 72 L CA 1.189 56.069 54.840 0.067 0.000 0.746 72 L CB -1.080 40.977 42.059 -0.003 0.000 0.890 72 L HN 0.128 nan 8.230 nan 0.000 0.432 73 L N -0.760 120.351 121.223 -0.187 0.000 1.990 73 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 73 L C 2.333 179.159 176.870 -0.073 0.000 1.072 73 L CA 1.792 56.348 54.840 -0.473 0.000 0.755 73 L CB -0.775 40.361 42.059 -1.538 0.000 0.889 73 L HN 0.407 nan 8.230 nan 0.000 0.432 74 N N -0.701 118.086 118.700 0.145 0.000 2.205 74 N HA -0.288 4.452 4.740 -0.000 0.000 0.186 74 N C 1.810 177.563 175.510 0.405 0.000 1.015 74 N CA 1.243 54.509 53.050 0.360 0.000 0.862 74 N CB -0.206 38.409 38.487 0.212 0.000 0.986 74 N HN 0.331 nan 8.380 nan 0.000 0.429 75 Y N 1.292 121.700 120.300 0.181 0.000 2.070 75 Y HA -0.125 4.425 4.550 0.000 0.000 0.279 75 Y C 1.949 177.988 175.900 0.231 0.000 1.134 75 Y CA 1.597 59.800 58.100 0.171 0.000 1.113 75 Y CB -0.923 37.602 38.460 0.108 0.000 0.981 75 Y HN 0.086 nan 8.280 nan 0.000 0.487 76 L N -1.094 120.173 121.223 0.072 0.000 1.997 76 L HA -0.307 4.033 4.340 -0.000 0.000 0.216 76 L C 2.491 179.448 176.870 0.144 0.000 1.074 76 L CA 2.153 56.977 54.840 -0.027 0.000 0.763 76 L CB -1.251 40.943 42.059 0.225 0.000 0.890 76 L HN 0.200 nan 8.230 nan 0.000 0.434 77 F N -0.128 119.872 119.950 0.084 0.000 2.025 77 F HA -0.079 4.448 4.527 -0.000 0.000 0.291 77 F C 2.358 178.236 175.800 0.129 0.000 1.150 77 F CA 0.559 58.639 58.000 0.133 0.000 1.166 77 F CB -0.599 38.564 39.000 0.271 0.000 0.995 77 F HN -0.166 nan 8.300 nan 0.000 0.474 78 S N 1.616 117.587 115.700 0.451 0.000 3.054 78 S HA -0.009 4.461 4.470 -0.000 0.000 0.243 78 S C 0.731 175.482 174.600 0.251 0.000 1.013 78 S CA -0.136 58.249 58.200 0.310 0.000 1.119 78 S CB -0.866 62.541 63.200 0.344 0.000 0.838 78 S HN 0.105 nan 8.310 nan 0.000 0.505 79 M N 0.846 120.568 119.600 0.205 0.000 2.081 79 M HA 0.174 4.654 4.480 -0.000 0.000 0.259 79 M C 1.740 178.119 176.300 0.131 0.000 1.274 79 M CA 1.408 56.809 55.300 0.169 0.000 1.103 79 M CB -0.885 31.722 32.600 0.012 0.000 1.349 79 M HN 0.490 nan 8.290 nan 0.000 0.435 80 G N 0.909 109.778 108.800 0.116 0.000 2.268 80 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.240 80 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.240 80 G C -0.045 174.900 174.900 0.076 0.000 1.010 80 G CA 0.440 45.582 45.100 0.071 0.000 0.618 80 G HN 0.691 nan 8.290 nan 0.000 0.516 81 D N 0.871 121.347 120.400 0.125 0.000 2.404 81 D HA 0.536 5.176 4.640 -0.000 0.000 0.267 81 D C -2.124 174.257 176.300 0.135 0.000 1.194 81 D CA -1.727 52.335 54.000 0.104 0.000 0.910 81 D CB 1.452 42.312 40.800 0.100 0.000 1.090 81 D HN 0.164 nan 8.370 nan 0.000 0.511 82 P HA 0.076 nan 4.420 nan 0.000 0.258 82 P C 0.693 177.896 177.300 -0.162 0.000 1.416 82 P CA 0.013 63.103 63.100 -0.016 0.000 0.927 82 P CB 0.859 32.624 31.700 0.108 0.000 1.444 83 V N -1.636 118.252 119.914 -0.044 0.000 3.103 83 V HA 0.311 4.431 4.120 -0.000 0.000 0.229 83 V C 2.070 178.218 176.094 0.091 0.000 1.304 83 V CA 1.507 63.815 62.300 0.012 0.000 1.298 83 V CB -0.579 31.262 31.823 0.030 0.000 1.093 83 V HN 0.111 nan 8.190 nan 0.000 0.489 84 G N 1.651 110.498 108.800 0.079 0.000 2.574 84 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 84 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 84 G C -0.040 174.909 174.900 0.082 0.000 1.173 84 G CA 1.613 46.763 45.100 0.083 0.000 0.772 84 G HN 0.555 nan 8.290 nan 0.000 0.585 85 P HA -0.187 nan 4.420 nan 0.000 0.216 85 P C 1.621 178.992 177.300 0.118 0.000 1.154 85 P CA 1.067 64.216 63.100 0.083 0.000 0.865 85 P CB -0.204 31.513 31.700 0.029 0.000 0.789 86 F N 0.528 120.458 119.950 -0.033 0.000 2.113 86 F HA -0.050 4.476 4.527 -0.000 0.000 0.297 86 F C 2.328 178.187 175.800 0.098 0.000 1.103 86 F CA 1.455 59.463 58.000 0.013 0.000 1.248 86 F CB -0.979 37.997 39.000 -0.040 0.000 0.999 86 F HN -0.134 nan 8.300 nan 0.000 0.475 87 A N 0.051 122.936 122.820 0.108 0.000 1.940 87 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 87 A C 2.005 179.565 177.584 -0.039 0.000 1.176 87 A CA 2.061 54.108 52.037 0.018 0.000 0.631 87 A CB -1.277 17.766 19.000 0.072 0.000 0.814 87 A HN 0.562 nan 8.150 nan 0.000 0.446 88 N N -1.398 117.299 118.700 -0.005 0.000 2.166 88 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 88 N C 1.402 176.878 175.510 -0.057 0.000 1.019 88 N CA 1.708 54.743 53.050 -0.025 0.000 0.856 88 N CB -0.370 38.116 38.487 -0.001 0.000 0.993 88 N HN 0.451 nan 8.380 nan 0.000 0.426 89 F N 0.183 120.027 119.950 -0.176 0.000 2.113 89 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 89 F C 1.785 177.433 175.800 -0.253 0.000 1.103 89 F CA 0.847 58.720 58.000 -0.211 0.000 1.248 89 F CB -0.364 38.492 39.000 -0.240 0.000 0.999 89 F HN 0.046 nan 8.300 nan 0.000 0.475 90 L N 0.693 121.740 121.223 -0.293 0.000 2.017 90 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 90 L C 2.742 179.445 176.870 -0.278 0.000 1.073 90 L CA 2.008 56.654 54.840 -0.324 0.000 0.745 90 L CB -1.683 40.211 42.059 -0.276 0.000 0.894 90 L HN 0.258 nan 8.230 nan 0.000 0.432 91 A N -0.708 121.997 122.820 -0.192 0.000 1.851 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 91 A C 2.418 179.887 177.584 -0.191 0.000 1.195 91 A CA 1.950 53.904 52.037 -0.139 0.000 0.622 91 A CB -1.565 17.377 19.000 -0.097 0.000 0.831 91 A HN 0.462 nan 8.150 nan 0.000 0.444 92 G N -0.611 108.025 108.800 -0.273 0.000 2.529 92 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 92 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 92 G C 1.769 176.488 174.900 -0.301 0.000 1.177 92 G CA 2.082 47.005 45.100 -0.295 0.000 0.773 92 G HN 0.943 nan 8.290 nan 0.000 0.573 93 A N 0.865 123.367 122.820 -0.529 0.000 1.872 93 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 93 A C 2.771 180.214 177.584 -0.234 0.000 1.187 93 A CA 2.459 54.207 52.037 -0.483 0.000 0.614 93 A CB -0.817 17.695 19.000 -0.813 0.000 0.826 93 A HN 0.829 nan 8.150 nan 0.000 0.442 94 S N -0.532 115.057 115.700 -0.184 0.000 2.353 94 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 94 S C 1.923 176.506 174.600 -0.029 0.000 1.035 94 S CA 1.663 59.816 58.200 -0.079 0.000 1.025 94 S CB -0.956 62.214 63.200 -0.049 0.000 0.902 94 S HN 0.613 nan 8.310 nan 0.000 0.440 95 F N 3.358 123.212 119.950 -0.159 0.000 2.075 95 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 95 F C 2.045 177.755 175.800 -0.151 0.000 1.113 95 F CA 1.588 59.504 58.000 -0.140 0.000 1.218 95 F CB -0.478 38.427 39.000 -0.158 0.000 0.984 95 F HN 0.325 nan 8.300 nan 0.000 0.472 96 L N 0.191 121.453 121.223 0.065 0.000 2.131 96 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 96 L C 1.880 178.656 176.870 -0.157 0.000 1.092 96 L CA 1.655 56.419 54.840 -0.127 0.000 0.759 96 L CB -1.192 40.764 42.059 -0.171 0.000 0.903 96 L HN 0.292 nan 8.230 nan 0.000 0.435 97 L N 0.077 121.236 121.223 -0.107 0.000 2.005 97 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 97 L C 2.857 179.727 176.870 0.000 0.000 1.072 97 L CA 2.025 56.844 54.840 -0.036 0.000 0.744 97 L CB -0.911 41.124 42.059 -0.040 0.000 0.895 97 L HN 0.640 nan 8.230 nan 0.000 0.433 98 T N -2.368 112.141 114.554 -0.074 0.000 2.777 98 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 98 T C 1.899 176.544 174.700 -0.092 0.000 1.040 98 T CA 0.983 63.036 62.100 -0.077 0.000 1.141 98 T CB -0.284 68.522 68.868 -0.105 0.000 0.868 98 T HN 0.293 nan 8.240 nan 0.000 0.444 99 A N 0.067 122.764 122.820 -0.206 0.000 1.978 99 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 99 A C 2.187 179.877 177.584 0.176 0.000 1.170 99 A CA 1.661 53.611 52.037 -0.145 0.000 0.636 99 A CB -1.189 17.573 19.000 -0.397 0.000 0.810 99 A HN 0.702 nan 8.150 nan 0.000 0.448 100 Y N 0.191 120.556 120.300 0.107 0.000 2.286 100 Y HA 0.223 4.773 4.550 -0.000 0.000 0.293 100 Y C 2.211 178.201 175.900 0.150 0.000 1.124 100 Y CA 0.603 58.873 58.100 0.284 0.000 1.178 100 Y CB -0.309 38.260 38.460 0.183 0.000 1.010 100 Y HN 0.256 nan 8.280 nan 0.000 0.536 101 A N -0.380 122.489 122.820 0.083 0.000 2.236 101 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 101 A C 1.364 178.906 177.584 -0.070 0.000 1.287 101 A CA 1.012 53.037 52.037 -0.020 0.000 0.909 101 A CB -1.094 17.921 19.000 0.026 0.000 0.839 101 A HN 0.623 nan 8.150 nan 0.000 0.486 102 I N -3.951 116.570 120.570 -0.082 0.000 4.317 102 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 102 I C 1.694 177.751 176.117 -0.099 0.000 1.164 102 I CA 0.110 61.362 61.300 -0.079 0.000 1.312 102 I CB -0.035 37.934 38.000 -0.051 0.000 1.569 102 I HN 0.380 nan 8.210 nan 0.000 0.450 103 Y N 3.794 123.960 120.300 -0.224 0.000 2.574 103 Y HA -0.192 4.358 4.550 -0.000 0.000 0.294 103 Y C 2.236 177.935 175.900 -0.335 0.000 1.142 103 Y CA 1.579 59.508 58.100 -0.285 0.000 1.314 103 Y CB -0.147 38.057 38.460 -0.427 0.000 0.991 103 Y HN 0.132 nan 8.280 nan 0.000 0.555 104 K N -0.013 120.134 120.400 -0.422 0.000 2.002 104 K HA -0.184 4.135 4.320 -0.000 0.000 0.209 104 K C 1.453 177.840 176.600 -0.355 0.000 1.048 104 K CA 1.413 57.386 56.287 -0.524 0.000 0.930 104 K CB -0.570 31.612 32.500 -0.530 0.000 0.714 104 K HN 0.157 nan 8.250 nan 0.000 0.438 105 N N 1.124 119.665 118.700 -0.266 0.000 2.260 105 N HA 0.006 4.746 4.740 -0.000 0.000 0.270 105 N C -0.798 174.585 175.510 -0.212 0.000 1.281 105 N CA -0.166 52.769 53.050 -0.192 0.000 0.918 105 N CB 0.140 38.545 38.487 -0.136 0.000 1.028 105 N HN 0.096 nan 8.380 nan 0.000 0.482 106 K N 1.506 121.814 120.400 -0.153 0.000 2.569 106 K HA -0.126 4.194 4.320 -0.000 0.000 0.280 106 K C 0.314 176.807 176.600 -0.178 0.000 0.984 106 K CA 0.578 56.781 56.287 -0.139 0.000 1.064 106 K CB 0.181 32.623 32.500 -0.096 0.000 0.866 106 K HN 0.480 nan 8.250 nan 0.000 0.492 107 R N 0.324 120.722 120.500 -0.169 0.000 3.797 107 R HA -0.243 4.097 4.340 -0.000 0.000 0.502 107 R C 0.185 176.321 176.300 -0.272 0.000 0.241 107 R CA 0.926 56.926 56.100 -0.167 0.000 1.568 107 R CB -1.611 28.627 30.300 -0.104 0.000 1.016 107 R HN 0.755 nan 8.270 nan 0.000 0.558 108 S N -0.935 114.661 115.700 -0.174 0.000 3.465 108 S HA 0.141 4.611 4.470 -0.000 0.000 0.179 108 S C 1.522 176.159 174.600 0.062 0.000 0.922 108 S CA 0.265 58.388 58.200 -0.129 0.000 1.168 108 S CB -0.040 63.176 63.200 0.027 0.000 1.229 108 S HN 0.673 nan 8.310 nan 0.000 0.867 109 T N 3.487 118.106 114.554 0.109 0.000 2.653 109 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 109 T C 1.577 176.321 174.700 0.074 0.000 1.035 109 T CA 1.742 63.911 62.100 0.116 0.000 1.154 109 T CB -0.499 68.416 68.868 0.078 0.000 0.862 109 T HN 0.311 nan 8.240 nan 0.000 0.441 110 K N 0.868 121.289 120.400 0.036 0.000 2.103 110 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 110 K C 2.765 179.376 176.600 0.019 0.000 1.048 110 K CA 1.408 57.706 56.287 0.019 0.000 0.930 110 K CB -0.281 32.218 32.500 -0.001 0.000 0.716 110 K HN 0.248 nan 8.250 nan 0.000 0.444 111 S N 1.211 116.920 115.700 0.015 0.000 2.371 111 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 111 S C 1.914 176.559 174.600 0.075 0.000 1.029 111 S CA 0.535 58.738 58.200 0.006 0.000 0.978 111 S CB -0.156 62.993 63.200 -0.086 0.000 0.833 111 S HN 0.301 nan 8.310 nan 0.000 0.466 112 L N 1.060 122.390 121.223 0.179 0.000 1.970 112 L HA -0.078 4.261 4.340 -0.000 0.000 0.212 112 L C 2.313 179.191 176.870 0.013 0.000 1.071 112 L CA 1.858 56.720 54.840 0.037 0.000 0.751 112 L CB -0.393 41.601 42.059 -0.108 0.000 0.889 112 L HN 0.392 nan 8.230 nan 0.000 0.432 113 I N -0.815 119.783 120.570 0.047 0.000 2.163 113 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 113 I C 2.605 178.744 176.117 0.037 0.000 1.085 113 I CA 1.991 63.326 61.300 0.058 0.000 1.347 113 I CB -0.503 37.531 38.000 0.057 0.000 1.044 113 I HN 0.433 nan 8.210 nan 0.000 0.408 114 T N 0.031 114.598 114.554 0.020 0.000 2.915 114 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 114 T C 1.798 176.487 174.700 -0.018 0.000 1.071 114 T CA 1.486 63.588 62.100 0.002 0.000 1.132 114 T CB -0.409 68.456 68.868 -0.006 0.000 0.878 114 T HN 0.504 nan 8.240 nan 0.000 0.479 115 G N 1.086 109.874 108.800 -0.019 0.000 2.408 115 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 115 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 115 G C 1.511 176.336 174.900 -0.125 0.000 1.150 115 G CA 0.652 45.720 45.100 -0.052 0.000 0.776 115 G HN 0.547 nan 8.290 nan 0.000 0.542 116 L N 0.307 121.492 121.223 -0.064 0.000 2.093 116 L HA 0.034 4.373 4.340 -0.000 0.000 0.208 116 L C 2.827 179.693 176.870 -0.007 0.000 1.085 116 L CA 0.532 55.338 54.840 -0.057 0.000 0.755 116 L CB -0.384 41.758 42.059 0.138 0.000 0.904 116 L HN 0.189 nan 8.230 nan 0.000 0.435 117 I N -0.173 120.404 120.570 0.011 0.000 2.202 117 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 117 I C 2.423 178.537 176.117 -0.005 0.000 1.091 117 I CA 1.481 62.795 61.300 0.023 0.000 1.368 117 I CB -0.373 37.639 38.000 0.020 0.000 1.058 117 I HN 0.167 nan 8.210 nan 0.000 0.410 118 I N 1.487 122.032 120.570 -0.041 0.000 2.394 118 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 118 I C 2.765 178.827 176.117 -0.092 0.000 1.136 118 I CA 1.344 62.612 61.300 -0.053 0.000 1.425 118 I CB -0.737 37.228 38.000 -0.057 0.000 1.079 118 I HN 0.126 nan 8.210 nan 0.000 0.425 119 A N 0.190 122.887 122.820 -0.205 0.000 1.865 119 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 119 A C 2.542 180.096 177.584 -0.049 0.000 1.191 119 A CA 2.779 54.556 52.037 -0.433 0.000 0.623 119 A CB -1.467 16.780 19.000 -1.253 0.000 0.826 119 A HN 0.480 nan 8.150 nan 0.000 0.444 120 T N -1.349 113.326 114.554 0.201 0.000 2.867 120 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 120 T C 1.784 176.553 174.700 0.115 0.000 1.057 120 T CA 1.541 63.822 62.100 0.302 0.000 1.136 120 T CB -0.608 68.391 68.868 0.220 0.000 0.874 120 T HN 0.354 nan 8.240 nan 0.000 0.466 121 I N 0.905 121.509 120.570 0.056 0.000 2.252 121 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 121 I C 2.726 178.855 176.117 0.020 0.000 1.102 121 I CA 0.820 62.136 61.300 0.025 0.000 1.385 121 I CB -0.485 37.520 38.000 0.008 0.000 1.064 121 I HN 0.144 nan 8.210 nan 0.000 0.414 122 V N 0.933 120.853 119.914 0.010 0.000 2.220 122 V HA -0.399 3.721 4.120 -0.000 0.000 0.246 122 V C 2.518 178.627 176.094 0.027 0.000 1.049 122 V CA 2.496 64.799 62.300 0.005 0.000 1.003 122 V CB -0.697 31.115 31.823 -0.019 0.000 0.634 122 V HN 0.509 nan 8.190 nan 0.000 0.444 123 M N 0.185 119.822 119.600 0.062 0.000 2.103 123 M HA -0.297 4.183 4.480 -0.000 0.000 0.255 123 M C 2.090 178.414 176.300 0.040 0.000 1.074 123 M CA 2.947 58.288 55.300 0.069 0.000 1.090 123 M CB -0.619 32.067 32.600 0.144 0.000 1.325 123 M HN 0.527 nan 8.290 nan 0.000 0.403 124 T N 1.258 115.834 114.554 0.037 0.000 2.777 124 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 124 T C 1.800 176.514 174.700 0.023 0.000 1.040 124 T CA 1.722 63.837 62.100 0.025 0.000 1.141 124 T CB -0.403 68.474 68.868 0.015 0.000 0.868 124 T HN 0.451 nan 8.240 nan 0.000 0.444 125 I N 1.122 121.703 120.570 0.018 0.000 2.113 125 I HA -0.159 4.011 4.170 -0.000 0.000 0.238 125 I C 2.518 178.647 176.117 0.019 0.000 1.070 125 I CA 1.131 62.438 61.300 0.012 0.000 1.332 125 I CB -0.591 37.413 38.000 0.007 0.000 1.044 125 I HN 0.078 nan 8.210 nan 0.000 0.402 126 V N 0.569 120.495 119.914 0.021 0.000 2.469 126 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 126 V C 2.300 178.419 176.094 0.042 0.000 1.064 126 V CA 1.532 63.848 62.300 0.027 0.000 1.066 126 V CB -0.614 31.220 31.823 0.018 0.000 0.667 126 V HN 0.320 nan 8.190 nan 0.000 0.461 127 L N -0.445 120.803 121.223 0.041 0.000 2.209 127 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 127 L C 2.514 179.427 176.870 0.073 0.000 1.094 127 L CA 1.452 56.326 54.840 0.057 0.000 0.790 127 L CB -0.450 41.639 42.059 0.050 0.000 0.932 127 L HN 0.199 nan 8.230 nan 0.000 0.447 128 S N -0.624 115.108 115.700 0.053 0.000 2.423 128 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 128 S C 1.901 176.537 174.600 0.059 0.000 1.014 128 S CA 0.929 59.155 58.200 0.043 0.000 0.965 128 S CB -0.209 62.992 63.200 0.002 0.000 0.785 128 S HN 0.291 nan 8.310 nan 0.000 0.495 129 I N 1.421 122.030 120.570 0.064 0.000 2.094 129 I HA -0.158 4.012 4.170 -0.000 0.000 0.234 129 I C 1.869 178.084 176.117 0.163 0.000 1.063 129 I CA 1.198 62.553 61.300 0.091 0.000 1.328 129 I CB -0.417 37.617 38.000 0.057 0.000 1.058 129 I HN 0.216 nan 8.210 nan 0.000 0.400 130 L N 0.774 122.085 121.223 0.146 0.000 2.349 130 L HA -0.193 4.147 4.340 -0.000 0.000 0.220 130 L C 1.906 178.916 176.870 0.234 0.000 1.130 130 L CA 0.775 55.730 54.840 0.192 0.000 0.791 130 L CB -0.942 41.218 42.059 0.170 0.000 0.918 130 L HN 0.394 nan 8.230 nan 0.000 0.444 131 N N -0.624 118.206 118.700 0.218 0.000 2.354 131 N HA -0.125 4.615 4.740 -0.000 0.000 0.179 131 N C 0.691 176.421 175.510 0.367 0.000 1.021 131 N CA 0.765 53.961 53.050 0.242 0.000 0.887 131 N CB 0.003 38.600 38.487 0.184 0.000 0.974 131 N HN 0.217 nan 8.380 nan 0.000 0.437 132 Y N -0.090 120.305 120.300 0.160 0.000 3.040 132 Y HA 0.131 4.681 4.550 -0.000 0.000 0.392 132 Y C -0.350 175.809 175.900 0.432 0.000 1.105 132 Y CA -0.222 58.006 58.100 0.214 0.000 1.950 132 Y CB -0.960 37.604 38.460 0.173 0.000 2.014 132 Y HN -0.095 nan 8.280 nan 0.000 0.433 133 F N -1.391 118.609 119.950 0.083 0.000 2.641 133 F HA -0.007 4.520 4.527 -0.000 0.000 0.333 133 F C 0.044 175.883 175.800 0.065 0.000 0.941 133 F CA -0.239 57.786 58.000 0.041 0.000 1.089 133 F CB -0.657 38.377 39.000 0.056 0.000 2.124 133 F HN -0.112 nan 8.300 nan 0.000 0.426 134 V N -0.592 119.405 119.914 0.140 0.000 3.195 134 V HA 0.081 4.201 4.120 -0.000 0.000 0.256 134 V C 1.488 177.640 176.094 0.097 0.000 1.735 134 V CA 0.522 62.894 62.300 0.120 0.000 1.017 134 V CB 0.518 32.455 31.823 0.190 0.000 0.897 134 V HN 0.231 nan 8.190 nan 0.000 0.387 135 L N 0.507 121.794 121.223 0.107 0.000 2.093 135 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 135 L C 2.408 179.303 176.870 0.042 0.000 1.085 135 L CA 2.073 56.984 54.840 0.119 0.000 0.755 135 L CB -0.434 41.723 42.059 0.164 0.000 0.904 135 L HN 0.419 nan 8.230 nan 0.000 0.435 136 L N -1.488 119.709 121.223 -0.044 0.000 1.971 136 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 136 L C -0.292 176.576 176.870 -0.004 0.000 1.072 136 L CA 1.290 56.082 54.840 -0.080 0.000 0.758 136 L CB -2.807 39.111 42.059 -0.235 0.000 0.889 136 L HN 0.137 nan 8.230 nan 0.000 0.433 137 P HA -0.138 nan 4.420 nan 0.000 0.222 137 P C 1.615 178.911 177.300 -0.006 0.000 1.147 137 P CA 1.077 64.169 63.100 -0.014 0.000 0.790 137 P CB -0.008 31.671 31.700 -0.035 0.000 0.780 138 L N -2.037 119.194 121.223 0.014 0.000 2.660 138 L HA 0.035 4.375 4.340 -0.000 0.000 0.238 138 L C 1.641 178.484 176.870 -0.047 0.000 1.161 138 L CA 0.554 55.381 54.840 -0.023 0.000 0.937 138 L CB -1.116 40.944 42.059 0.002 0.000 1.122 138 L HN -0.065 nan 8.230 nan 0.000 0.435 139 Y N -1.023 119.219 120.300 -0.097 0.000 2.230 139 Y HA 0.160 4.710 4.550 -0.000 0.000 0.294 139 Y C 2.243 178.095 175.900 -0.081 0.000 1.120 139 Y CA 1.236 59.275 58.100 -0.101 0.000 1.129 139 Y CB -0.578 37.825 38.460 -0.096 0.000 1.040 139 Y HN 0.113 nan 8.280 nan 0.000 0.519 140 G N 2.070 110.817 108.800 -0.089 0.000 2.574 140 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 140 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 140 G C 1.173 175.923 174.900 -0.251 0.000 1.173 140 G CA 2.267 47.270 45.100 -0.161 0.000 0.772 140 G HN 0.593 nan 8.290 nan 0.000 0.585 154 V N 1.196 121.271 119.914 0.268 0.000 2.307 154 V HA -0.010 4.109 4.120 -0.000 0.000 0.245 154 V C 2.436 178.575 176.094 0.075 0.000 1.045 154 V CA 1.765 64.159 62.300 0.157 0.000 1.024 154 V CB -1.099 30.782 31.823 0.096 0.000 0.651 154 V HN 0.520 nan 8.190 nan 0.000 0.449 155 I N 0.023 120.642 120.570 0.081 0.000 2.335 155 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 155 I C 2.496 178.658 176.117 0.074 0.000 1.129 155 I CA 1.692 63.030 61.300 0.062 0.000 1.402 155 I CB -0.556 37.481 38.000 0.061 0.000 1.069 155 I HN 0.266 nan 8.210 nan 0.000 0.424 156 I N 0.299 120.934 120.570 0.109 0.000 2.179 156 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 156 I C 2.473 178.649 176.117 0.098 0.000 1.088 156 I CA 1.261 62.636 61.300 0.126 0.000 1.357 156 I CB -0.600 37.510 38.000 0.183 0.000 1.051 156 I HN -0.042 nan 8.210 nan 0.000 0.409 157 V N -0.233 119.740 119.914 0.098 0.000 2.594 157 V HA -0.201 3.918 4.120 -0.000 0.000 0.253 157 V C 1.718 177.815 176.094 0.004 0.000 1.069 157 V CA 1.798 64.115 62.300 0.029 0.000 1.082 157 V CB -0.404 31.356 31.823 -0.105 0.000 0.680 157 V HN 0.395 nan 8.190 nan 0.000 0.469 158 S N -0.165 115.542 115.700 0.012 0.000 2.618 158 S HA 0.255 4.725 4.470 -0.000 0.000 0.242 158 S C 1.397 176.018 174.600 0.035 0.000 0.972 158 S CA 0.470 58.680 58.200 0.016 0.000 1.004 158 S CB 0.638 63.842 63.200 0.007 0.000 0.778 158 S HN 0.646 nan 8.310 nan 0.000 0.459 159 G N 0.653 109.476 108.800 0.039 0.000 2.781 159 G HA2 0.211 4.171 3.960 -0.000 0.000 0.208 159 G HA3 0.211 4.171 3.960 -0.000 0.000 0.208 159 G C 1.076 175.990 174.900 0.024 0.000 1.099 159 G CA -0.138 44.985 45.100 0.039 0.000 0.776 159 G HN 0.442 nan 8.290 nan 0.000 0.532 160 I N 0.734 121.310 120.570 0.010 0.000 2.133 160 I HA -0.104 4.066 4.170 -0.000 0.000 0.238 160 I C 2.583 178.762 176.117 0.103 0.000 1.074 160 I CA 1.018 62.325 61.300 0.013 0.000 1.342 160 I CB -0.102 37.906 38.000 0.013 0.000 1.053 160 I HN 0.109 nan 8.210 nan 0.000 0.404 161 I N 1.205 121.814 120.570 0.064 0.000 2.069 161 I HA -0.231 3.939 4.170 -0.000 0.000 0.237 161 I C -0.579 175.576 176.117 0.063 0.000 1.053 161 I CA 1.640 62.973 61.300 0.055 0.000 1.311 161 I CB -2.197 35.815 38.000 0.021 0.000 1.030 161 I HN 0.165 nan 8.210 nan 0.000 0.398 162 P HA -0.270 nan 4.420 nan 0.000 0.218 162 P C 1.753 179.093 177.300 0.067 0.000 1.152 162 P CA 1.872 65.004 63.100 0.054 0.000 0.857 162 P CB -0.296 31.443 31.700 0.065 0.000 0.787 163 F N 1.585 121.512 119.950 -0.038 0.000 2.014 163 F HA -0.174 4.353 4.527 -0.000 0.000 0.295 163 F C 2.145 177.901 175.800 -0.074 0.000 1.145 163 F CA 1.668 59.630 58.000 -0.063 0.000 1.178 163 F CB -1.268 37.672 39.000 -0.099 0.000 0.972 163 F HN -0.204 nan 8.300 nan 0.000 0.476 164 N N 1.145 119.814 118.700 -0.051 0.000 2.096 164 N HA -0.277 4.463 4.740 -0.000 0.000 0.195 164 N C 2.071 177.437 175.510 -0.240 0.000 1.017 164 N CA 2.238 55.178 53.050 -0.183 0.000 0.870 164 N CB -0.536 37.968 38.487 0.028 0.000 1.024 164 N HN 0.427 nan 8.380 nan 0.000 0.434 165 I N 1.292 121.777 120.570 -0.142 0.000 2.127 165 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 165 I C 2.110 178.132 176.117 -0.157 0.000 1.075 165 I CA 1.223 62.460 61.300 -0.105 0.000 1.334 165 I CB -0.281 37.688 38.000 -0.051 0.000 1.040 165 I HN 0.060 nan 8.210 nan 0.000 0.405 166 I N 0.135 120.580 120.570 -0.208 0.000 2.286 166 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 166 I C 2.561 178.497 176.117 -0.301 0.000 1.115 166 I CA 1.281 62.460 61.300 -0.203 0.000 1.392 166 I CB -0.540 37.359 38.000 -0.167 0.000 1.065 166 I HN 0.169 nan 8.210 nan 0.000 0.418 167 K N 1.305 121.386 120.400 -0.531 0.000 2.026 167 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 167 K C 2.226 178.583 176.600 -0.405 0.000 1.048 167 K CA 1.591 57.543 56.287 -0.558 0.000 0.929 167 K CB -0.505 31.520 32.500 -0.792 0.000 0.713 167 K HN 0.419 nan 8.250 nan 0.000 0.439 168 G N 1.868 110.467 108.800 -0.335 0.000 2.586 168 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 168 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 168 G C 1.530 176.367 174.900 -0.104 0.000 1.216 168 G CA 1.359 46.325 45.100 -0.224 0.000 0.786 168 G HN 0.253 nan 8.290 nan 0.000 0.583 169 I N 0.203 120.741 120.570 -0.054 0.000 2.068 169 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 169 I C 2.894 179.018 176.117 0.011 0.000 1.046 169 I CA 1.406 62.707 61.300 0.003 0.000 1.306 169 I CB -0.532 37.464 38.000 -0.007 0.000 1.023 169 I HN 0.082 nan 8.210 nan 0.000 0.399 170 V N 0.902 120.799 119.914 -0.028 0.000 2.343 170 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 170 V C 2.291 178.431 176.094 0.075 0.000 1.051 170 V CA 1.923 64.243 62.300 0.033 0.000 1.036 170 V CB -0.518 31.315 31.823 0.015 0.000 0.654 170 V HN 0.351 nan 8.190 nan 0.000 0.451 171 I N 0.143 120.692 120.570 -0.035 0.000 2.194 171 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 171 I C 2.569 178.754 176.117 0.114 0.000 1.093 171 I CA 1.728 63.022 61.300 -0.010 0.000 1.355 171 I CB -0.314 37.524 38.000 -0.270 0.000 1.046 171 I HN 0.286 nan 8.210 nan 0.000 0.413 172 S N 0.725 116.492 115.700 0.112 0.000 2.355 172 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 172 S C 1.964 176.717 174.600 0.255 0.000 1.031 172 S CA 1.211 59.561 58.200 0.251 0.000 0.993 172 S CB -0.273 63.069 63.200 0.238 0.000 0.859 172 S HN 0.337 nan 8.310 nan 0.000 0.453 173 I N 1.314 121.986 120.570 0.171 0.000 2.127 173 I HA -0.166 4.004 4.170 -0.000 0.000 0.241 173 I C 2.217 178.421 176.117 0.145 0.000 1.075 173 I CA 1.069 62.453 61.300 0.140 0.000 1.334 173 I CB -0.734 37.331 38.000 0.107 0.000 1.040 173 I HN 0.149 nan 8.210 nan 0.000 0.405 174 V N 0.941 120.958 119.914 0.172 0.000 2.295 174 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 174 V C 2.343 178.536 176.094 0.166 0.000 1.049 174 V CA 2.046 64.435 62.300 0.148 0.000 1.024 174 V CB -0.837 31.102 31.823 0.194 0.000 0.648 174 V HN 0.378 nan 8.190 nan 0.000 0.447 175 F N 0.520 120.533 119.950 0.104 0.000 2.095 175 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 175 F C 2.104 177.991 175.800 0.145 0.000 1.104 175 F CA 1.759 59.828 58.000 0.116 0.000 1.232 175 F CB -0.404 38.665 39.000 0.115 0.000 0.987 175 F HN 0.062 nan 8.300 nan 0.000 0.475 176 I N -0.440 120.151 120.570 0.034 0.000 2.179 176 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 176 I C 2.294 178.371 176.117 -0.065 0.000 1.088 176 I CA 1.267 62.534 61.300 -0.054 0.000 1.357 176 I CB -0.345 37.720 38.000 0.109 0.000 1.051 176 I HN 0.176 nan 8.210 nan 0.000 0.409 177 L N -0.101 121.114 121.223 -0.013 0.000 1.990 177 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 177 L C 2.340 179.181 176.870 -0.048 0.000 1.072 177 L CA 1.858 56.686 54.840 -0.019 0.000 0.755 177 L CB -0.647 41.411 42.059 -0.002 0.000 0.889 177 L HN 0.203 nan 8.230 nan 0.000 0.432 178 L N -2.384 118.805 121.223 -0.056 0.000 2.017 178 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 178 L C 2.577 179.404 176.870 -0.072 0.000 1.073 178 L CA 1.334 56.145 54.840 -0.049 0.000 0.745 178 L CB -0.805 41.248 42.059 -0.009 0.000 0.894 178 L HN 0.260 nan 8.230 nan 0.000 0.432 179 Y N 1.004 121.097 120.300 -0.345 0.000 2.193 179 Y HA -0.289 4.261 4.550 -0.000 0.000 0.285 179 Y C 2.904 178.683 175.900 -0.201 0.000 1.166 179 Y CA 1.542 59.423 58.100 -0.364 0.000 1.181 179 Y CB -0.322 37.690 38.460 -0.747 0.000 0.976 179 Y HN 0.029 nan 8.280 nan 0.000 0.520 180 R N 1.158 121.578 120.500 -0.134 0.000 2.088 180 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 180 R C 2.063 178.275 176.300 -0.147 0.000 1.136 180 R CA 2.088 58.105 56.100 -0.139 0.000 0.926 180 R CB -0.851 29.409 30.300 -0.066 0.000 0.837 180 R HN 0.325 nan 8.270 nan 0.000 0.429 181 R N 0.949 121.390 120.500 -0.098 0.000 2.387 181 R HA -0.009 4.330 4.340 -0.000 0.000 0.203 181 R C 1.466 177.719 176.300 -0.079 0.000 1.121 181 R CA 0.066 56.122 56.100 -0.072 0.000 1.129 181 R CB -0.185 30.088 30.300 -0.044 0.000 0.905 181 R HN 0.241 nan 8.270 nan 0.000 0.477 182 L N -0.898 120.241 121.223 -0.139 0.000 2.529 182 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 182 L C 1.910 178.706 176.870 -0.124 0.000 1.113 182 L CA 0.884 55.644 54.840 -0.134 0.000 0.861 182 L CB -0.612 41.321 42.059 -0.210 0.000 1.012 182 L HN 0.299 nan 8.230 nan 0.000 0.461 183 A N 0.628 123.362 122.820 -0.142 0.000 1.908 183 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 183 A C 1.769 179.301 177.584 -0.086 0.000 1.181 183 A CA 1.632 53.599 52.037 -0.117 0.000 0.627 183 A CB -0.423 18.509 19.000 -0.113 0.000 0.818 183 A HN 0.438 nan 8.150 nan 0.000 0.445 184 N N -0.812 117.849 118.700 -0.065 0.000 1.942 184 N HA -0.240 4.500 4.740 -0.000 0.000 0.159 184 N C 0.898 176.371 175.510 -0.061 0.000 0.811 184 N CA 2.344 55.366 53.050 -0.046 0.000 0.859 184 N CB -0.825 37.670 38.487 0.013 0.000 0.940 184 N HN 0.524 nan 8.380 nan 0.000 1.040 185 F N -0.311 119.618 119.950 -0.035 0.000 2.647 185 F HA 0.280 4.807 4.527 0.000 0.000 0.300 185 F C 1.506 177.289 175.800 -0.029 0.000 1.106 185 F CA -0.527 57.457 58.000 -0.027 0.000 1.313 185 F CB 0.265 39.255 39.000 -0.017 0.000 1.007 185 F HN 0.018 nan 8.300 nan 0.000 0.536 186 L N 1.025 122.319 121.223 0.118 0.000 2.187 186 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 186 L C 1.519 178.419 176.870 0.049 0.000 1.100 186 L CA 2.152 57.027 54.840 0.059 0.000 0.765 186 L CB -0.500 41.541 42.059 -0.030 0.000 0.904 186 L HN 0.254 nan 8.230 nan 0.000 0.437 187 K N -2.354 118.031 120.400 -0.025 0.000 2.797 187 K HA 0.428 4.748 4.320 -0.000 0.000 0.234 187 K C 1.006 177.399 176.600 -0.346 0.000 1.805 187 K CA 0.231 56.461 56.287 -0.094 0.000 1.052 187 K CB -0.449 32.000 32.500 -0.085 0.000 2.129 187 K HN -0.108 nan 8.250 nan 0.000 0.412 188 R N 0.000 120.286 120.500 -0.357 0.000 2.786 188 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 188 R CA 0.000 55.804 56.100 -0.493 0.000 0.921 188 R CB 0.000 30.141 30.300 -0.265 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535