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 1n3t_1_J DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY SVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.108 63.100 0.012 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 S N 1.403 117.110 115.700 0.011 0.000 2.910 2 S HA 0.506 4.976 4.470 0.000 0.000 0.167 2 S C 0.722 175.330 174.600 0.013 0.000 0.681 2 S CA 0.149 58.354 58.200 0.009 0.000 0.828 2 S CB 0.026 63.227 63.200 0.002 0.000 0.739 2 S HN 0.423 nan 8.310 nan 0.000 0.611 3 L N -0.212 121.014 121.223 0.006 0.000 2.931 3 L HA 0.570 4.910 4.340 0.000 0.000 0.225 3 L C -0.520 176.356 176.870 0.010 0.000 1.998 3 L CA -0.365 54.480 54.840 0.009 0.000 2.541 3 L CB 1.065 43.114 42.059 -0.016 0.000 2.490 3 L HN 0.539 nan 8.230 nan 0.000 0.610 4 S N -1.778 113.919 115.700 -0.006 0.000 2.588 4 S HA 0.383 4.853 4.470 0.000 0.000 0.275 4 S C -0.105 174.477 174.600 -0.029 0.000 1.130 4 S CA -0.785 57.416 58.200 0.001 0.000 0.855 4 S CB 2.289 65.512 63.200 0.037 0.000 1.116 4 S HN 0.434 nan 8.310 nan 0.000 0.472 5 K N 0.741 121.133 120.400 -0.015 0.000 2.097 5 K HA -0.064 4.256 4.320 0.000 0.000 0.205 5 K C 1.505 178.079 176.600 -0.045 0.000 1.050 5 K CA 1.771 58.042 56.287 -0.025 0.000 0.938 5 K CB -0.202 32.294 32.500 -0.007 0.000 0.718 5 K HN 0.642 nan 8.250 nan 0.000 0.442 6 E N 0.755 120.940 120.200 -0.026 0.000 2.046 6 E HA -0.107 4.244 4.350 0.000 0.000 0.190 6 E C 1.930 178.375 176.600 -0.257 0.000 0.982 6 E CA 1.149 57.529 56.400 -0.033 0.000 0.800 6 E CB -0.215 29.561 29.700 0.128 0.000 0.756 6 E HN 0.301 nan 8.360 nan 0.000 0.449 7 A N 1.326 123.892 122.820 -0.424 0.000 1.917 7 A HA -0.225 4.095 4.320 0.000 0.000 0.219 7 A C 2.331 179.654 177.584 -0.435 0.000 1.182 7 A CA 2.139 53.722 52.037 -0.757 0.000 0.633 7 A CB -1.034 17.750 19.000 -0.361 0.000 0.819 7 A HN 0.298 nan 8.150 nan 0.000 0.448 8 A N -0.098 122.572 122.820 -0.250 0.000 1.834 8 A HA -0.104 4.216 4.320 0.000 0.000 0.216 8 A C 2.139 179.629 177.584 -0.158 0.000 1.203 8 A CA 1.608 53.540 52.037 -0.175 0.000 0.621 8 A CB -0.994 17.944 19.000 -0.104 0.000 0.841 8 A HN 0.500 nan 8.150 nan 0.000 0.446 9 L N -0.468 120.683 121.223 -0.120 0.000 2.030 9 L HA -0.302 4.038 4.340 0.000 0.000 0.222 9 L C 2.577 179.402 176.870 -0.076 0.000 1.082 9 L CA 1.903 56.694 54.840 -0.082 0.000 0.785 9 L CB -0.927 41.102 42.059 -0.049 0.000 0.895 9 L HN 0.313 nan 8.230 nan 0.000 0.439 10 V N -0.891 118.967 119.914 -0.094 0.000 2.261 10 V HA -0.332 3.788 4.120 0.000 0.000 0.246 10 V C 2.449 178.578 176.094 0.058 0.000 1.047 10 V CA 2.259 64.570 62.300 0.019 0.000 1.015 10 V CB -0.810 31.023 31.823 0.017 0.000 0.642 10 V HN 0.531 nan 8.190 nan 0.000 0.446 11 H N 0.916 119.843 119.070 -0.238 0.000 2.267 11 H HA -0.189 4.367 4.556 0.000 0.000 0.297 11 H C 2.245 177.473 175.328 -0.167 0.000 1.080 11 H CA 2.452 58.281 56.048 -0.365 0.000 1.278 11 H CB -0.318 28.854 29.762 -0.984 0.000 1.365 11 H HN 0.551 nan 8.280 nan 0.000 0.489 12 E N 0.179 120.152 120.200 -0.379 0.000 2.065 12 E HA -0.259 4.091 4.350 0.000 0.000 0.201 12 E C 2.428 178.894 176.600 -0.223 0.000 1.016 12 E CA 1.110 57.298 56.400 -0.353 0.000 0.818 12 E CB -0.415 29.171 29.700 -0.189 0.000 0.749 12 E HN 0.625 nan 8.360 nan 0.000 0.453 13 A N 0.972 123.719 122.820 -0.123 0.000 2.032 13 A HA -0.185 4.135 4.320 0.000 0.000 0.221 13 A C 2.146 179.699 177.584 -0.052 0.000 1.165 13 A CA 1.244 53.242 52.037 -0.064 0.000 0.645 13 A CB -0.512 18.476 19.000 -0.021 0.000 0.807 13 A HN 0.166 nan 8.150 nan 0.000 0.453 14 L N -1.161 120.033 121.223 -0.049 0.000 2.249 14 L HA -0.047 4.293 4.340 0.000 0.000 0.207 14 L C 2.340 179.179 176.870 -0.052 0.000 1.090 14 L CA 0.398 55.230 54.840 -0.012 0.000 0.802 14 L CB -0.136 41.982 42.059 0.098 0.000 0.947 14 L HN 0.242 nan 8.230 nan 0.000 0.453 15 V N 0.057 119.883 119.914 -0.147 0.000 2.358 15 V HA -0.221 3.900 4.120 0.000 0.000 0.246 15 V C 2.775 178.812 176.094 -0.095 0.000 1.047 15 V CA 1.603 63.816 62.300 -0.145 0.000 1.035 15 V CB -0.928 30.729 31.823 -0.277 0.000 0.658 15 V HN 0.439 nan 8.190 nan 0.000 0.452 16 A N 0.327 123.087 122.820 -0.100 0.000 1.892 16 A HA -0.298 4.022 4.320 0.000 0.000 0.218 16 A C 2.328 179.884 177.584 -0.046 0.000 1.188 16 A CA 2.435 54.432 52.037 -0.068 0.000 0.631 16 A CB -0.534 18.429 19.000 -0.063 0.000 0.822 16 A HN 0.447 nan 8.150 nan 0.000 0.447 17 R N -1.557 118.919 120.500 -0.041 0.000 2.299 17 R HA 0.195 4.535 4.340 0.000 0.000 0.197 17 R C 1.228 177.515 176.300 -0.022 0.000 0.971 17 R CA 0.928 57.011 56.100 -0.028 0.000 1.030 17 R CB -0.241 30.044 30.300 -0.025 0.000 0.932 17 R HN 0.844 nan 8.270 nan 0.000 0.477 18 G N 0.118 108.903 108.800 -0.024 0.000 2.160 18 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 18 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 18 G C 0.290 175.189 174.900 -0.002 0.000 1.008 18 G CA 0.296 45.389 45.100 -0.012 0.000 0.724 18 G HN 0.341 nan 8.290 nan 0.000 0.514 19 L N -0.221 121.001 121.223 -0.003 0.000 2.728 19 L HA 0.301 4.641 4.340 0.000 0.000 0.235 19 L C 0.868 177.756 176.870 0.030 0.000 1.197 19 L CA -0.297 54.543 54.840 -0.000 0.000 0.992 19 L CB 0.131 42.175 42.059 -0.025 0.000 1.263 19 L HN 0.125 nan 8.230 nan 0.000 0.484 20 E N 0.591 120.826 120.200 0.059 0.000 2.319 20 E HA 0.193 4.543 4.350 0.000 0.000 0.268 20 E C -0.205 176.457 176.600 0.103 0.000 1.050 20 E CA -0.147 56.332 56.400 0.131 0.000 0.878 20 E CB 1.468 31.262 29.700 0.157 0.000 1.066 20 E HN -0.074 nan 8.360 nan 0.000 0.406 21 T N 4.714 119.345 114.554 0.130 0.000 2.769 21 T HA 0.133 4.483 4.350 0.000 0.000 0.293 21 T C -2.254 172.473 174.700 0.045 0.000 0.931 21 T CA -0.961 61.180 62.100 0.068 0.000 1.139 21 T CB 0.180 69.080 68.868 0.054 0.000 0.881 21 T HN 0.105 nan 8.240 nan 0.000 0.532 22 P HA 0.049 nan 4.420 nan 0.000 0.238 22 P C -0.856 176.438 177.300 -0.011 0.000 1.090 22 P CA 0.305 63.404 63.100 -0.001 0.000 0.944 22 P CB -0.001 31.687 31.700 -0.022 0.000 0.881 23 L N 3.284 124.512 121.223 0.009 0.000 2.323 23 L HA 0.553 4.893 4.340 0.000 0.000 0.265 23 L C 0.554 177.422 176.870 -0.003 0.000 1.012 23 L CA -0.702 54.138 54.840 -0.001 0.000 0.820 23 L CB 1.908 43.981 42.059 0.024 0.000 1.334 23 L HN 0.099 nan 8.230 nan 0.000 0.427 24 R N 0.750 121.239 120.500 -0.018 0.000 2.604 24 R HA 0.552 4.892 4.340 0.000 0.000 0.287 24 R C -2.338 173.947 176.300 -0.025 0.000 0.970 24 R CA -1.752 54.334 56.100 -0.023 0.000 0.946 24 R CB 1.434 31.712 30.300 -0.037 0.000 1.127 24 R HN 0.360 nan 8.270 nan 0.000 0.473 25 P HA 0.040 nan 4.420 nan 0.000 0.260 25 P C -2.131 175.132 177.300 -0.063 0.000 1.185 25 P CA -0.772 62.308 63.100 -0.033 0.000 0.763 25 P CB 0.405 32.085 31.700 -0.034 0.000 0.776 26 P HA -0.204 nan 4.420 nan 0.000 0.218 26 P C 0.802 178.006 177.300 -0.160 0.000 1.146 26 P CA 0.917 63.975 63.100 -0.071 0.000 0.813 26 P CB 0.031 31.716 31.700 -0.025 0.000 0.778 27 V N -3.153 116.674 119.914 -0.144 0.000 0.672 27 V HA -0.325 3.795 4.120 0.000 0.000 0.092 27 V C 0.687 176.707 176.094 -0.124 0.000 1.066 27 V CA 2.315 64.499 62.300 -0.194 0.000 3.159 27 V CB -2.233 29.365 31.823 -0.376 0.000 0.346 27 V HN 0.431 nan 8.190 nan 0.000 0.322 28 H N 1.125 120.202 119.070 0.011 0.000 2.479 28 H HA 0.738 5.294 4.556 0.000 0.000 0.335 28 H C -0.289 175.048 175.328 0.014 0.000 1.142 28 H CA -0.983 55.072 56.048 0.012 0.000 1.234 28 H CB 0.643 30.412 29.762 0.012 0.000 1.503 28 H HN 0.590 nan 8.280 nan 0.000 0.510 29 E N 2.712 123.040 120.200 0.214 0.000 1.979 29 E HA 0.035 4.385 4.350 0.000 0.000 0.285 29 E C -0.256 176.417 176.600 0.122 0.000 1.188 29 E CA -0.355 56.133 56.400 0.147 0.000 1.214 29 E CB 0.093 29.842 29.700 0.081 0.000 1.210 29 E HN 0.586 nan 8.360 nan 0.000 0.477 30 M N 2.528 122.234 119.600 0.176 0.000 2.327 30 M HA -0.054 4.427 4.480 0.000 0.000 0.353 30 M C 0.047 176.379 176.300 0.052 0.000 1.539 30 M CA 0.011 55.343 55.300 0.054 0.000 1.039 30 M CB 0.273 32.922 32.600 0.082 0.000 1.967 30 M HN 0.089 nan 8.290 nan 0.000 0.459 31 D N 4.093 124.508 120.400 0.024 0.000 2.730 31 D HA -0.154 4.487 4.640 0.000 0.000 0.225 31 D C 0.683 177.010 176.300 0.046 0.000 1.107 31 D CA 0.732 54.751 54.000 0.031 0.000 0.837 31 D CB 0.548 41.359 40.800 0.018 0.000 1.171 31 D HN 0.804 nan 8.370 nan 0.000 0.498 32 N N 2.535 121.265 118.700 0.050 0.000 2.166 32 N HA -0.153 4.587 4.740 0.000 0.000 0.186 32 N C 1.062 176.610 175.510 0.062 0.000 1.019 32 N CA 1.332 54.417 53.050 0.058 0.000 0.856 32 N CB 0.164 38.684 38.487 0.054 0.000 0.993 32 N HN 0.531 nan 8.380 nan 0.000 0.426 33 E N -1.490 118.742 120.200 0.054 0.000 2.208 33 E HA -0.038 4.312 4.350 0.000 0.000 0.193 33 E C 1.476 178.112 176.600 0.060 0.000 0.988 33 E CA 1.044 57.479 56.400 0.059 0.000 0.828 33 E CB 0.028 29.755 29.700 0.046 0.000 0.763 33 E HN 0.306 nan 8.360 nan 0.000 0.478 34 T N 0.777 115.360 114.554 0.049 0.000 2.904 34 T HA -0.060 4.291 4.350 0.000 0.000 0.267 34 T C 1.640 176.378 174.700 0.064 0.000 1.059 34 T CA 0.763 62.890 62.100 0.045 0.000 1.137 34 T CB -0.028 68.857 68.868 0.028 0.000 0.879 34 T HN 0.118 nan 8.240 nan 0.000 0.467 35 R N 0.853 121.400 120.500 0.078 0.000 2.236 35 R HA 0.104 4.445 4.340 0.000 0.000 0.208 35 R C 2.276 178.648 176.300 0.119 0.000 1.036 35 R CA 0.691 56.851 56.100 0.101 0.000 1.001 35 R CB 0.008 30.369 30.300 0.102 0.000 0.896 35 R HN 0.364 nan 8.270 nan 0.000 0.464 36 K N 0.438 120.905 120.400 0.111 0.000 2.098 36 K HA -0.028 4.292 4.320 0.000 0.000 0.203 36 K C 2.254 178.932 176.600 0.131 0.000 1.051 36 K CA 1.468 57.831 56.287 0.127 0.000 0.957 36 K CB 0.047 32.624 32.500 0.129 0.000 0.738 36 K HN 0.111 nan 8.250 nan 0.000 0.447 37 S N 1.320 117.082 115.700 0.103 0.000 2.423 37 S HA -0.062 4.408 4.470 0.000 0.000 0.231 37 S C 2.028 176.663 174.600 0.059 0.000 1.014 37 S CA 0.696 58.941 58.200 0.075 0.000 0.965 37 S CB -0.413 62.811 63.200 0.040 0.000 0.785 37 S HN 0.141 nan 8.310 nan 0.000 0.495 38 L N 0.672 121.940 121.223 0.075 0.000 2.034 38 L HA 0.102 4.442 4.340 0.000 0.000 0.203 38 L C 2.660 179.616 176.870 0.145 0.000 1.074 38 L CA 1.204 56.089 54.840 0.074 0.000 0.748 38 L CB -0.569 41.560 42.059 0.116 0.000 0.905 38 L HN 0.270 nan 8.230 nan 0.000 0.439 39 I N 0.212 120.909 120.570 0.211 0.000 2.248 39 I HA -0.332 3.838 4.170 0.000 0.000 0.248 39 I C 2.796 179.036 176.117 0.205 0.000 1.107 39 I CA 1.185 62.648 61.300 0.272 0.000 1.373 39 I CB -0.456 37.694 38.000 0.250 0.000 1.055 39 I HN 0.252 nan 8.210 nan 0.000 0.418 40 A N 1.021 123.921 122.820 0.134 0.000 1.883 40 A HA -0.147 4.173 4.320 0.000 0.000 0.217 40 A C 2.453 180.076 177.584 0.065 0.000 1.186 40 A CA 1.963 54.059 52.037 0.098 0.000 0.624 40 A CB -1.455 17.610 19.000 0.109 0.000 0.822 40 A HN 0.452 nan 8.150 nan 0.000 0.444 41 G N -0.855 107.953 108.800 0.014 0.000 2.545 41 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 41 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 41 G C 1.437 176.312 174.900 -0.042 0.000 1.218 41 G CA 1.174 46.236 45.100 -0.063 0.000 0.787 41 G HN 0.681 nan 8.290 nan 0.000 0.571 42 H N -0.373 118.727 119.070 0.049 0.000 2.466 42 H HA -0.070 4.486 4.556 0.000 0.000 0.297 42 H C 2.639 177.997 175.328 0.050 0.000 1.113 42 H CA 1.493 57.570 56.048 0.049 0.000 1.273 42 H CB -0.076 29.723 29.762 0.061 0.000 1.371 42 H HN 0.236 nan 8.280 nan 0.000 0.528 43 M N -0.212 119.484 119.600 0.160 0.000 2.216 43 M HA -0.052 4.428 4.480 0.000 0.000 0.264 43 M C 2.220 178.559 176.300 0.064 0.000 1.080 43 M CA 0.938 56.299 55.300 0.102 0.000 1.153 43 M CB -1.082 31.561 32.600 0.072 0.000 1.356 43 M HN 0.043 nan 8.290 nan 0.000 0.432 44 T N 0.614 115.196 114.554 0.047 0.000 2.996 44 T HA -0.123 4.227 4.350 0.000 0.000 0.271 44 T C 1.678 176.393 174.700 0.024 0.000 1.126 44 T CA 0.993 63.109 62.100 0.027 0.000 1.103 44 T CB -0.008 68.867 68.868 0.013 0.000 0.870 44 T HN 0.277 nan 8.240 nan 0.000 0.528 45 E N 0.548 120.769 120.200 0.037 0.000 2.099 45 E HA 0.178 4.528 4.350 0.000 0.000 0.191 45 E C 2.287 178.914 176.600 0.044 0.000 0.962 45 E CA 0.323 56.745 56.400 0.037 0.000 0.826 45 E CB -0.109 29.620 29.700 0.048 0.000 0.788 45 E HN 0.475 nan 8.360 nan 0.000 0.461 46 I N 0.944 121.550 120.570 0.059 0.000 2.286 46 I HA -0.255 3.915 4.170 0.000 0.000 0.248 46 I C 2.540 178.680 176.117 0.039 0.000 1.115 46 I CA 1.021 62.352 61.300 0.052 0.000 1.392 46 I CB -0.266 37.772 38.000 0.063 0.000 1.065 46 I HN 0.081 nan 8.210 nan 0.000 0.418 47 M N -0.237 119.385 119.600 0.036 0.000 2.229 47 M HA -0.218 4.262 4.480 0.000 0.000 0.264 47 M C 2.265 178.578 176.300 0.021 0.000 1.063 47 M CA 1.722 57.038 55.300 0.026 0.000 1.114 47 M CB -0.305 32.309 32.600 0.022 0.000 1.387 47 M HN 0.281 nan 8.290 nan 0.000 0.420 48 Q N 0.079 119.891 119.800 0.021 0.000 2.187 48 Q HA -0.027 4.314 4.340 0.000 0.000 0.199 48 Q C 1.836 177.846 176.000 0.017 0.000 0.957 48 Q CA 0.899 56.712 55.803 0.016 0.000 0.857 48 Q CB -0.044 28.702 28.738 0.014 0.000 0.929 48 Q HN 0.511 nan 8.270 nan 0.000 0.453 49 L N 0.636 121.872 121.223 0.021 0.000 2.633 49 L HA -0.069 4.271 4.340 0.000 0.000 0.235 49 L C 1.389 178.271 176.870 0.019 0.000 1.163 49 L CA 0.511 55.363 54.840 0.020 0.000 0.859 49 L CB 0.128 42.202 42.059 0.025 0.000 0.973 49 L HN 0.230 nan 8.230 nan 0.000 0.451 50 L N -1.209 120.026 121.223 0.019 0.000 2.858 50 L HA 0.217 4.557 4.340 0.000 0.000 0.251 50 L C 0.251 177.130 176.870 0.015 0.000 1.149 50 L CA -0.162 54.689 54.840 0.018 0.000 0.955 50 L CB 0.235 42.307 42.059 0.021 0.000 1.289 50 L HN 0.254 nan 8.230 nan 0.000 0.542 51 N N 0.817 119.525 118.700 0.013 0.000 2.815 51 N HA -0.144 4.596 4.740 0.000 0.000 0.248 51 N C -0.405 175.111 175.510 0.010 0.000 1.110 51 N CA 0.608 53.664 53.050 0.011 0.000 0.699 51 N CB -1.576 36.916 38.487 0.010 0.000 1.040 51 N HN 0.284 nan 8.380 nan 0.000 0.555 52 L N 1.056 122.286 121.223 0.011 0.000 2.261 52 L HA 0.193 4.533 4.340 0.000 0.000 0.289 52 L C 0.817 177.691 176.870 0.008 0.000 1.059 52 L CA -0.596 54.249 54.840 0.009 0.000 0.816 52 L CB 0.787 42.852 42.059 0.011 0.000 1.191 52 L HN -0.044 nan 8.230 nan 0.000 0.431 53 D N 4.120 124.523 120.400 0.006 0.000 2.426 53 D HA -0.037 4.604 4.640 0.000 0.000 0.271 53 D C 1.028 177.331 176.300 0.004 0.000 1.376 53 D CA 0.274 54.277 54.000 0.005 0.000 1.149 53 D CB 0.433 41.235 40.800 0.003 0.000 1.118 53 D HN 0.423 nan 8.370 nan 0.000 0.529 54 L N 2.525 123.751 121.223 0.005 0.000 2.700 54 L HA -0.022 4.318 4.340 0.000 0.000 0.240 54 L C 2.107 178.979 176.870 0.003 0.000 1.162 54 L CA 0.316 55.159 54.840 0.005 0.000 0.874 54 L CB -0.327 41.735 42.059 0.006 0.000 1.001 54 L HN 0.433 nan 8.230 nan 0.000 0.447 55 A N -0.826 121.995 122.820 0.002 0.000 2.021 55 A HA -0.111 4.209 4.320 0.000 0.000 0.216 55 A C 0.907 178.491 177.584 0.000 0.000 1.163 55 A CA 0.114 52.151 52.037 0.000 0.000 0.676 55 A CB -0.246 18.754 19.000 0.000 0.000 0.818 55 A HN 0.360 nan 8.150 nan 0.000 0.453 56 D N 1.016 121.417 120.400 0.001 0.000 2.525 56 D HA -0.011 4.629 4.640 0.000 0.000 0.235 56 D C 0.874 177.174 176.300 0.000 0.000 1.137 56 D CA 0.582 54.582 54.000 0.001 0.000 0.868 56 D CB 0.576 41.377 40.800 0.001 0.000 1.180 56 D HN 0.440 nan 8.370 nan 0.000 0.465 57 D N 1.558 121.958 120.400 -0.000 0.000 2.350 57 D HA -0.151 4.489 4.640 0.000 0.000 0.216 57 D C 1.141 177.442 176.300 0.001 0.000 0.968 57 D CA 0.432 54.431 54.000 -0.000 0.000 0.894 57 D CB 0.183 40.983 40.800 -0.001 0.000 0.909 57 D HN 0.224 nan 8.370 nan 0.000 0.520 58 S N -0.120 115.580 115.700 0.000 0.000 2.433 58 S HA 0.105 4.575 4.470 0.000 0.000 0.216 58 S C 2.045 176.645 174.600 0.001 0.000 1.031 58 S CA -0.310 57.890 58.200 -0.000 0.000 0.931 58 S CB -0.269 62.929 63.200 -0.003 0.000 0.875 58 S HN 0.147 nan 8.310 nan 0.000 0.553 59 L N 1.607 122.831 121.223 0.001 0.000 2.187 59 L HA -0.120 4.220 4.340 0.000 0.000 0.213 59 L C 2.619 179.492 176.870 0.006 0.000 1.100 59 L CA 1.244 56.086 54.840 0.002 0.000 0.765 59 L CB -0.453 41.608 42.059 0.003 0.000 0.904 59 L HN 0.499 nan 8.230 nan 0.000 0.437 60 M N -0.225 119.379 119.600 0.006 0.000 2.163 60 M HA -0.289 4.191 4.480 0.000 0.000 0.258 60 M C 2.217 178.528 176.300 0.018 0.000 1.071 60 M CA 1.951 57.257 55.300 0.009 0.000 1.093 60 M CB -0.132 32.471 32.600 0.005 0.000 1.285 60 M HN 0.146 nan 8.290 nan 0.000 0.420 61 E N -0.327 119.886 120.200 0.022 0.000 2.204 61 E HA -0.147 4.203 4.350 0.000 0.000 0.195 61 E C 1.851 178.480 176.600 0.047 0.000 0.990 61 E CA 1.661 58.088 56.400 0.045 0.000 0.821 61 E CB -0.609 29.118 29.700 0.046 0.000 0.750 61 E HN 0.609 nan 8.360 nan 0.000 0.477 62 T N 1.374 115.938 114.554 0.017 0.000 2.602 62 T HA -0.208 4.142 4.350 0.000 0.000 0.264 62 T C -0.838 173.857 174.700 -0.008 0.000 1.085 62 T CA 2.505 64.602 62.100 -0.005 0.000 1.164 62 T CB -1.351 67.512 68.868 -0.008 0.000 0.860 62 T HN 0.167 nan 8.240 nan 0.000 0.442 63 P HA -0.156 nan 4.420 nan 0.000 0.216 63 P C 1.245 178.570 177.300 0.042 0.000 1.154 63 P CA 1.567 64.682 63.100 0.025 0.000 0.865 63 P CB -0.105 31.620 31.700 0.042 0.000 0.789 64 H N -0.730 118.327 119.070 -0.022 0.000 2.462 64 H HA 0.052 4.608 4.556 0.000 0.000 0.292 64 H C 1.976 177.283 175.328 -0.036 0.000 1.049 64 H CA 1.330 57.367 56.048 -0.019 0.000 1.334 64 H CB -0.182 29.572 29.762 -0.013 0.000 1.404 64 H HN -0.074 nan 8.280 nan 0.000 0.544 65 R N -0.210 120.191 120.500 -0.164 0.000 2.062 65 R HA -0.030 4.310 4.340 0.000 0.000 0.229 65 R C 2.344 178.493 176.300 -0.251 0.000 1.128 65 R CA 1.603 57.564 56.100 -0.231 0.000 0.960 65 R CB -0.124 30.104 30.300 -0.120 0.000 0.855 65 R HN 0.379 nan 8.270 nan 0.000 0.432 66 I N 0.585 121.020 120.570 -0.225 0.000 2.226 66 I HA -0.249 3.921 4.170 0.000 0.000 0.245 66 I C 2.614 178.477 176.117 -0.424 0.000 1.100 66 I CA 1.108 62.193 61.300 -0.359 0.000 1.374 66 I CB -0.538 37.272 38.000 -0.316 0.000 1.057 66 I HN 0.191 nan 8.210 nan 0.000 0.413 67 A N 1.144 123.835 122.820 -0.215 0.000 1.841 67 A HA -0.268 4.053 4.320 0.000 0.000 0.216 67 A C 2.446 179.986 177.584 -0.074 0.000 1.199 67 A CA 1.895 53.891 52.037 -0.068 0.000 0.621 67 A CB -0.670 18.341 19.000 0.018 0.000 0.835 67 A HN 0.256 nan 8.150 nan 0.000 0.445 68 K N -0.669 119.613 120.400 -0.197 0.000 2.044 68 K HA -0.206 4.114 4.320 0.000 0.000 0.210 68 K C 2.110 178.646 176.600 -0.107 0.000 1.049 68 K CA 2.021 58.204 56.287 -0.173 0.000 0.927 68 K CB -0.388 31.915 32.500 -0.328 0.000 0.713 68 K HN 0.565 nan 8.250 nan 0.000 0.443 69 M N -0.061 119.436 119.600 -0.171 0.000 2.202 69 M HA -0.231 4.249 4.480 0.000 0.000 0.262 69 M C 1.519 177.801 176.300 -0.029 0.000 1.063 69 M CA 1.594 56.804 55.300 -0.150 0.000 1.097 69 M CB -0.113 32.349 32.600 -0.230 0.000 1.382 69 M HN 0.111 nan 8.290 nan 0.000 0.413 70 Y N -0.416 119.868 120.300 -0.026 0.000 2.153 70 Y HA -0.092 4.458 4.550 0.000 0.000 0.289 70 Y C 2.498 178.499 175.900 0.167 0.000 1.119 70 Y CA 1.089 59.260 58.100 0.118 0.000 1.116 70 Y CB -1.220 37.388 38.460 0.247 0.000 1.004 70 Y HN -0.004 nan 8.280 nan 0.000 0.501 71 V N 0.176 120.260 119.914 0.284 0.000 2.270 71 V HA -0.223 3.897 4.120 0.000 0.000 0.245 71 V C 1.751 177.911 176.094 0.109 0.000 1.043 71 V CA 2.237 64.644 62.300 0.179 0.000 1.014 71 V CB -0.461 31.442 31.823 0.133 0.000 0.645 71 V HN 0.283 nan 8.190 nan 0.000 0.447 72 D N -1.139 119.298 120.400 0.061 0.000 2.305 72 D HA 0.021 4.661 4.640 0.000 0.000 0.206 72 D C 1.704 178.000 176.300 -0.008 0.000 0.974 72 D CA 0.583 54.597 54.000 0.022 0.000 0.871 72 D CB 0.482 41.284 40.800 0.004 0.000 0.947 72 D HN 0.638 nan 8.370 nan 0.000 0.516 73 E N 0.524 120.705 120.200 -0.032 0.000 3.076 73 E HA 0.148 4.498 4.350 0.000 0.000 0.279 73 E C 2.091 178.601 176.600 -0.149 0.000 0.945 73 E CA -0.375 55.974 56.400 -0.084 0.000 1.046 73 E CB -0.195 29.442 29.700 -0.104 0.000 2.828 73 E HN 0.019 nan 8.360 nan 0.000 0.582 74 I N -0.439 119.969 120.570 -0.271 0.000 2.730 74 I HA -0.198 3.972 4.170 0.000 0.000 0.266 74 I C 0.698 176.453 176.117 -0.603 0.000 1.228 74 I CA 1.531 62.545 61.300 -0.477 0.000 1.445 74 I CB -0.104 37.504 38.000 -0.653 0.000 1.102 74 I HN 0.041 nan 8.210 nan 0.000 0.464 75 F N 0.856 120.750 119.950 -0.093 0.000 2.746 75 F HA 0.228 4.755 4.527 0.000 0.000 0.320 75 F C 2.373 178.086 175.800 -0.144 0.000 1.097 75 F CA -0.033 57.880 58.000 -0.145 0.000 1.195 75 F CB -0.445 38.465 39.000 -0.151 0.000 1.056 75 F HN 0.131 nan 8.300 nan 0.000 0.562 76 S N -0.377 115.334 115.700 0.017 0.000 2.440 76 S HA -0.175 4.295 4.470 0.000 0.000 0.240 76 S C 2.281 176.814 174.600 -0.112 0.000 1.014 76 S CA 1.359 59.548 58.200 -0.019 0.000 0.980 76 S CB -1.061 62.125 63.200 -0.023 0.000 0.775 76 S HN 0.379 nan 8.310 nan 0.000 0.499 77 G N 0.929 109.580 108.800 -0.248 0.000 2.625 77 G HA2 0.131 4.091 3.960 0.000 0.000 0.214 77 G HA3 0.131 4.091 3.960 0.000 0.000 0.214 77 G C 1.180 175.657 174.900 -0.705 0.000 1.132 77 G CA 0.338 45.026 45.100 -0.687 0.000 0.782 77 G HN 0.560 nan 8.290 nan 0.000 0.538 78 L N -0.252 120.798 121.223 -0.289 0.000 2.418 78 L HA 0.156 4.496 4.340 0.000 0.000 0.218 78 L C 0.564 177.394 176.870 -0.067 0.000 1.125 78 L CA 0.070 54.807 54.840 -0.171 0.000 0.835 78 L CB 0.168 42.169 42.059 -0.096 0.000 0.953 78 L HN 0.063 nan 8.230 nan 0.000 0.454 79 D N -1.173 119.203 120.400 -0.039 0.000 2.280 79 D HA 0.036 4.676 4.640 0.000 0.000 0.236 79 D C 0.366 176.754 176.300 0.147 0.000 1.082 79 D CA -0.386 53.656 54.000 0.070 0.000 0.834 79 D CB 1.095 41.933 40.800 0.063 0.000 1.100 79 D HN -0.028 nan 8.370 nan 0.000 0.486 80 Y N 2.197 122.565 120.300 0.113 0.000 2.632 80 Y HA 0.079 4.629 4.550 0.000 0.000 0.301 80 Y C 2.182 178.144 175.900 0.104 0.000 1.172 80 Y CA 0.615 58.811 58.100 0.159 0.000 1.328 80 Y CB 0.009 38.453 38.460 -0.026 0.000 1.016 80 Y HN 0.593 nan 8.280 nan 0.000 0.529 81 A N -0.332 122.605 122.820 0.195 0.000 2.255 81 A HA -0.060 4.260 4.320 0.000 0.000 0.206 81 A C 1.422 179.079 177.584 0.122 0.000 1.193 81 A CA 0.971 53.084 52.037 0.127 0.000 0.794 81 A CB -0.352 18.702 19.000 0.089 0.000 0.794 81 A HN 0.364 nan 8.150 nan 0.000 0.481 82 N N -1.666 117.135 118.700 0.168 0.000 2.181 82 N HA 0.121 4.861 4.740 0.000 0.000 0.207 82 N C -0.245 175.333 175.510 0.113 0.000 1.182 82 N CA -0.309 52.832 53.050 0.151 0.000 0.893 82 N CB 0.034 38.624 38.487 0.171 0.000 1.032 82 N HN 0.424 nan 8.380 nan 0.000 0.513 83 F N 5.312 125.143 119.950 -0.198 0.000 2.612 83 F HA 0.058 4.585 4.527 0.000 0.000 0.389 83 F C -1.455 174.147 175.800 -0.330 0.000 1.055 83 F CA -1.514 56.102 58.000 -0.641 0.000 1.232 83 F CB 0.339 39.015 39.000 -0.540 0.000 1.044 83 F HN -0.000 nan 8.300 nan 0.000 0.560 84 P HA -0.045 nan 4.420 nan 0.000 0.265 84 P C -1.313 175.850 177.300 -0.228 0.000 1.193 84 P CA -0.091 62.782 63.100 -0.379 0.000 0.765 84 P CB 0.392 31.820 31.700 -0.452 0.000 0.823 85 K N 3.629 123.973 120.400 -0.094 0.000 2.382 85 K HA 0.204 4.524 4.320 0.000 0.000 0.286 85 K C 0.447 177.023 176.600 -0.040 0.000 1.062 85 K CA -0.077 56.195 56.287 -0.025 0.000 1.000 85 K CB -0.221 32.271 32.500 -0.012 0.000 0.954 85 K HN 0.446 nan 8.250 nan 0.000 0.470 86 I N 2.742 123.309 120.570 -0.005 0.000 2.474 86 I HA 0.040 4.210 4.170 0.000 0.000 0.287 86 I C 0.713 176.833 176.117 0.005 0.000 1.048 86 I CA 0.008 61.303 61.300 -0.008 0.000 1.383 86 I CB 1.171 39.194 38.000 0.037 0.000 1.412 86 I HN 0.615 nan 8.210 nan 0.000 0.531 87 T N 6.103 120.656 114.554 -0.002 0.000 2.921 87 T HA 0.746 5.096 4.350 0.000 0.000 0.297 87 T C -0.921 173.786 174.700 0.012 0.000 1.013 87 T CA -0.769 61.335 62.100 0.007 0.000 0.990 87 T CB 0.964 69.835 68.868 0.005 0.000 1.023 87 T HN 0.413 nan 8.240 nan 0.000 0.447 88 L N 3.308 124.542 121.223 0.018 0.000 2.371 88 L HA 0.734 5.075 4.340 0.000 0.000 0.262 88 L C -0.676 176.212 176.870 0.030 0.000 1.006 88 L CA -1.417 53.438 54.840 0.026 0.000 0.818 88 L CB 2.182 44.255 42.059 0.024 0.000 1.354 88 L HN 0.594 nan 8.230 nan 0.000 0.415 89 I N 0.346 120.940 120.570 0.040 0.000 2.603 89 I HA 0.298 4.468 4.170 0.000 0.000 0.300 89 I C 0.149 176.292 176.117 0.042 0.000 1.017 89 I CA -0.625 60.697 61.300 0.037 0.000 1.098 89 I CB 2.352 40.374 38.000 0.037 0.000 1.279 89 I HN 0.691 nan 8.210 nan 0.000 0.437 90 E N 3.144 123.364 120.200 0.034 0.000 2.413 90 E HA -0.078 4.272 4.350 0.000 0.000 0.263 90 E C -0.192 176.431 176.600 0.038 0.000 1.015 90 E CA -0.127 56.293 56.400 0.034 0.000 0.916 90 E CB 0.541 30.256 29.700 0.025 0.000 0.947 90 E HN 0.379 nan 8.360 nan 0.000 0.440 91 N N 3.498 122.223 118.700 0.042 0.000 2.895 91 N HA 0.013 4.753 4.740 0.000 0.000 0.277 91 N C -0.043 175.484 175.510 0.029 0.000 1.185 91 N CA 0.222 53.298 53.050 0.042 0.000 1.106 91 N CB 0.245 38.764 38.487 0.052 0.000 1.422 91 N HN 0.365 nan 8.380 nan 0.000 0.521 92 K N 1.087 121.502 120.400 0.025 0.000 2.243 92 K HA 0.039 4.359 4.320 0.000 0.000 0.201 92 K C 1.103 177.712 176.600 0.016 0.000 1.051 92 K CA 0.917 57.215 56.287 0.018 0.000 0.970 92 K CB 0.179 32.689 32.500 0.017 0.000 0.755 92 K HN 0.382 nan 8.250 nan 0.000 0.465 93 M N 0.796 120.406 119.600 0.017 0.000 2.394 93 M HA -0.013 4.467 4.480 0.000 0.000 0.264 93 M C -0.208 176.098 176.300 0.010 0.000 1.073 93 M CA 0.955 56.262 55.300 0.012 0.000 1.111 93 M CB -0.283 32.324 32.600 0.012 0.000 1.401 93 M HN -0.144 nan 8.290 nan 0.000 0.448 94 K N -0.155 120.253 120.400 0.013 0.000 3.353 94 K HA -0.084 4.236 4.320 0.000 0.000 0.272 94 K C -1.202 175.402 176.600 0.005 0.000 1.071 94 K CA 0.043 56.337 56.287 0.011 0.000 0.789 94 K CB -2.346 30.159 32.500 0.008 0.000 1.325 94 K HN 0.177 nan 8.250 nan 0.000 0.464 95 V N 2.010 121.927 119.914 0.005 0.000 2.415 95 V HA 0.034 4.154 4.120 0.000 0.000 0.267 95 V C 1.280 177.365 176.094 -0.015 0.000 1.042 95 V CA 0.465 62.759 62.300 -0.010 0.000 1.000 95 V CB 0.676 32.486 31.823 -0.022 0.000 1.015 95 V HN 0.524 nan 8.190 nan 0.000 0.478 96 D N 2.412 122.802 120.400 -0.018 0.000 2.424 96 D HA 0.122 4.762 4.640 0.000 0.000 0.220 96 D C 0.174 176.454 176.300 -0.034 0.000 1.150 96 D CA -0.277 53.709 54.000 -0.022 0.000 0.831 96 D CB 0.799 41.589 40.800 -0.018 0.000 0.981 96 D HN 0.458 nan 8.370 nan 0.000 0.500 97 E N 1.194 121.371 120.200 -0.037 0.000 2.227 97 E HA 0.275 4.625 4.350 0.000 0.000 0.268 97 E C 0.527 177.098 176.600 -0.048 0.000 0.907 97 E CA -0.796 55.584 56.400 -0.032 0.000 0.786 97 E CB 2.482 32.172 29.700 -0.017 0.000 1.191 97 E HN 0.275 nan 8.360 nan 0.000 0.411 98 M N -0.019 119.578 119.600 -0.006 0.000 2.239 98 M HA 0.256 4.736 4.480 0.000 0.000 0.348 98 M C -0.520 175.756 176.300 -0.040 0.000 1.239 98 M CA -0.173 55.140 55.300 0.022 0.000 1.114 98 M CB 0.258 33.002 32.600 0.240 0.000 1.641 98 M HN -0.033 nan 8.290 nan 0.000 0.453 99 V N 3.798 123.599 119.914 -0.188 0.000 2.435 99 V HA 0.481 4.601 4.120 0.000 0.000 0.290 99 V C 0.040 176.117 176.094 -0.030 0.000 1.030 99 V CA -0.309 61.891 62.300 -0.167 0.000 0.881 99 V CB 1.906 33.525 31.823 -0.340 0.000 0.983 99 V HN 1.081 nan 8.190 nan 0.000 0.445 100 T N 3.999 118.579 114.554 0.042 0.000 2.912 100 T HA 0.710 5.060 4.350 0.000 0.000 0.288 100 T C -0.739 174.012 174.700 0.084 0.000 1.030 100 T CA -0.578 61.581 62.100 0.097 0.000 1.020 100 T CB 2.039 70.963 68.868 0.093 0.000 1.056 100 T HN 0.312 nan 8.240 nan 0.000 0.480 101 V N 3.071 123.045 119.914 0.099 0.000 2.488 101 V HA 0.487 4.607 4.120 0.000 0.000 0.293 101 V C -0.061 176.071 176.094 0.063 0.000 1.027 101 V CA -1.005 61.341 62.300 0.077 0.000 0.862 101 V CB 1.350 33.228 31.823 0.091 0.000 1.008 101 V HN 0.876 nan 8.190 nan 0.000 0.428 102 R N 2.253 122.779 120.500 0.043 0.000 2.720 102 R HA 0.652 4.992 4.340 0.000 0.000 0.272 102 R C -0.714 175.604 176.300 0.029 0.000 0.991 102 R CA -0.639 55.483 56.100 0.036 0.000 1.010 102 R CB 1.130 31.459 30.300 0.047 0.000 1.141 102 R HN 0.511 nan 8.270 nan 0.000 0.494 103 D N 0.872 121.286 120.400 0.022 0.000 2.699 103 D HA -0.146 4.494 4.640 0.000 0.000 0.239 103 D C -0.429 175.875 176.300 0.008 0.000 1.136 103 D CA 0.933 54.938 54.000 0.009 0.000 0.668 103 D CB -0.831 39.972 40.800 0.006 0.000 1.060 103 D HN 0.513 nan 8.370 nan 0.000 0.429 104 I N 0.765 121.344 120.570 0.016 0.000 2.471 104 I HA -0.014 4.156 4.170 0.000 0.000 0.286 104 I C 1.258 177.381 176.117 0.009 0.000 1.079 104 I CA 0.086 61.396 61.300 0.017 0.000 1.398 104 I CB 0.809 38.827 38.000 0.030 0.000 1.403 104 I HN -0.177 nan 8.210 nan 0.000 0.530 105 T N 7.936 122.492 114.554 0.002 0.000 2.867 105 T HA 0.218 4.568 4.350 0.000 0.000 0.297 105 T C -0.226 174.473 174.700 -0.001 0.000 0.989 105 T CA 0.120 62.217 62.100 -0.004 0.000 1.159 105 T CB 0.173 69.035 68.868 -0.010 0.000 0.928 105 T HN 0.336 nan 8.240 nan 0.000 0.538 106 L N 4.880 126.101 121.223 -0.003 0.000 2.372 106 L HA 0.516 4.856 4.340 0.000 0.000 0.274 106 L C -0.190 176.671 176.870 -0.014 0.000 0.988 106 L CA -0.580 54.259 54.840 -0.002 0.000 0.833 106 L CB 1.429 43.494 42.059 0.009 0.000 1.236 106 L HN 0.706 nan 8.230 nan 0.000 0.410 107 T N 0.676 115.215 114.554 -0.026 0.000 2.772 107 T HA 0.621 4.971 4.350 0.000 0.000 0.288 107 T C -0.306 174.361 174.700 -0.054 0.000 0.994 107 T CA -0.530 61.545 62.100 -0.041 0.000 0.951 107 T CB 1.631 70.468 68.868 -0.052 0.000 0.933 107 T HN 0.487 nan 8.240 nan 0.000 0.447 108 S N 1.882 117.549 115.700 -0.055 0.000 2.851 108 S HA 0.867 5.337 4.470 0.000 0.000 0.313 108 S C -1.154 173.408 174.600 -0.063 0.000 1.163 108 S CA -0.652 57.512 58.200 -0.059 0.000 0.850 108 S CB 1.696 64.873 63.200 -0.038 0.000 1.245 108 S HN 0.860 nan 8.310 nan 0.000 0.558 109 T N 1.509 116.041 114.554 -0.037 0.000 3.011 109 T HA 0.365 4.715 4.350 0.000 0.000 0.303 109 T C -0.227 174.513 174.700 0.067 0.000 0.997 109 T CA -0.618 61.479 62.100 -0.004 0.000 1.007 109 T CB 0.073 68.904 68.868 -0.061 0.000 1.017 109 T HN 0.965 nan 8.240 nan 0.000 0.443 110 C N 2.779 122.161 119.300 0.136 0.000 2.637 110 C HA 0.336 4.796 4.460 0.000 0.000 0.418 110 C C 1.869 177.027 174.990 0.280 0.000 1.319 110 C CA -0.435 58.732 59.018 0.249 0.000 1.949 110 C CB -0.446 27.521 27.740 0.378 0.000 2.639 110 C HN 1.075 nan 8.230 nan 0.000 0.594 111 E N 1.006 121.342 120.200 0.226 0.000 2.268 111 E HA -0.206 4.144 4.350 0.000 0.000 0.195 111 E C 1.023 177.720 176.600 0.162 0.000 0.995 111 E CA 1.485 57.981 56.400 0.161 0.000 0.836 111 E CB -0.407 29.279 29.700 -0.023 0.000 0.763 111 E HN 0.948 nan 8.360 nan 0.000 0.491 112 H N -0.281 118.885 119.070 0.159 0.000 2.428 112 H HA 0.058 4.614 4.556 0.000 0.000 0.296 112 H C 1.323 176.535 175.328 -0.194 0.000 1.062 112 H CA 1.631 57.670 56.048 -0.015 0.000 1.350 112 H CB 0.160 29.912 29.762 -0.017 0.000 1.403 112 H HN 0.312 nan 8.280 nan 0.000 0.533 113 H N -2.804 116.471 119.070 0.341 0.000 3.400 113 H HA 0.096 4.652 4.556 0.000 0.000 0.251 113 H C -0.051 175.513 175.328 0.395 0.000 1.040 113 H CA 0.337 56.545 56.048 0.268 0.000 1.175 113 H CB 0.990 30.884 29.762 0.221 0.000 1.487 113 H HN 0.143 nan 8.280 nan 0.000 0.505 114 F N 0.510 120.603 119.950 0.238 0.000 2.844 114 F HA -0.201 4.326 4.527 0.000 0.000 0.288 114 F C -0.135 175.791 175.800 0.209 0.000 0.732 114 F CA -0.088 58.045 58.000 0.223 0.000 1.378 114 F CB -1.972 37.154 39.000 0.211 0.000 1.597 114 F HN -0.199 nan 8.300 nan 0.000 0.376 115 V N 0.092 120.212 119.914 0.344 0.000 2.617 115 V HA 0.391 4.511 4.120 0.000 0.000 0.298 115 V C 1.121 177.306 176.094 0.152 0.000 1.048 115 V CA -0.646 61.790 62.300 0.226 0.000 0.964 115 V CB 1.722 33.679 31.823 0.223 0.000 1.004 115 V HN 0.193 nan 8.190 nan 0.000 0.466 116 T N 4.973 119.587 114.554 0.101 0.000 2.934 116 T HA 0.199 4.549 4.350 0.000 0.000 0.321 116 T C -0.154 174.621 174.700 0.125 0.000 1.080 116 T CA 0.814 62.955 62.100 0.068 0.000 1.132 116 T CB -0.132 68.724 68.868 -0.020 0.000 1.039 116 T HN 0.402 nan 8.240 nan 0.000 0.543 117 I N 2.264 122.853 120.570 0.032 0.000 2.468 117 I HA 0.284 4.454 4.170 0.000 0.000 0.285 117 I C -0.629 175.480 176.117 -0.012 0.000 1.039 117 I CA -0.715 60.540 61.300 -0.074 0.000 1.074 117 I CB 2.047 39.911 38.000 -0.226 0.000 1.228 117 I HN 0.560 nan 8.210 nan 0.000 0.436 118 D N 4.733 125.156 120.400 0.039 0.000 2.344 118 D HA 0.737 5.377 4.640 0.000 0.000 0.239 118 D C -0.306 175.998 176.300 0.005 0.000 1.064 118 D CA -0.035 53.997 54.000 0.054 0.000 0.829 118 D CB 1.618 42.514 40.800 0.160 0.000 1.129 118 D HN 0.711 nan 8.370 nan 0.000 0.506 119 G N 1.879 110.676 108.800 -0.005 0.000 2.623 119 G HA2 0.523 4.483 3.960 0.000 0.000 0.290 119 G HA3 0.523 4.483 3.960 0.000 0.000 0.290 119 G C -1.480 173.417 174.900 -0.006 0.000 1.437 119 G CA -0.818 44.278 45.100 -0.008 0.000 0.798 119 G HN 0.290 nan 8.290 nan 0.000 0.488 120 K N -0.478 119.919 120.400 -0.006 0.000 2.259 120 K HA 0.845 5.165 4.320 0.000 0.000 0.252 120 K C -0.303 176.302 176.600 0.008 0.000 0.936 120 K CA -0.269 56.015 56.287 -0.005 0.000 0.810 120 K CB 2.108 34.596 32.500 -0.020 0.000 1.143 120 K HN 0.891 nan 8.250 nan 0.000 0.427 121 A N 1.311 124.143 122.820 0.019 0.000 2.365 121 A HA 0.711 5.031 4.320 0.000 0.000 0.318 121 A C -1.002 176.606 177.584 0.040 0.000 1.091 121 A CA -0.621 51.437 52.037 0.035 0.000 0.763 121 A CB 1.202 20.230 19.000 0.048 0.000 1.248 121 A HN 0.552 nan 8.150 nan 0.000 0.442 122 T N 1.934 116.520 114.554 0.054 0.000 2.833 122 T HA 0.512 4.862 4.350 0.000 0.000 0.297 122 T C -0.465 174.322 174.700 0.145 0.000 1.015 122 T CA -0.239 61.897 62.100 0.060 0.000 0.963 122 T CB 0.801 69.654 68.868 -0.024 0.000 0.955 122 T HN 0.465 nan 8.240 nan 0.000 0.449 123 V N 2.392 122.390 119.914 0.140 0.000 2.630 123 V HA 0.947 5.067 4.120 0.000 0.000 0.305 123 V C 0.061 176.281 176.094 0.210 0.000 1.046 123 V CA -0.774 61.622 62.300 0.159 0.000 0.934 123 V CB 1.600 33.495 31.823 0.121 0.000 1.003 123 V HN 1.056 nan 8.190 nan 0.000 0.451 124 A N 3.750 126.670 122.820 0.166 0.000 2.520 124 A HA 0.927 5.247 4.320 0.000 0.000 0.298 124 A C -1.493 176.216 177.584 0.208 0.000 1.051 124 A CA -0.558 51.588 52.037 0.182 0.000 0.690 124 A CB 1.803 20.960 19.000 0.262 0.000 1.281 124 A HN 1.448 nan 8.150 nan 0.000 0.402 125 Y N -0.627 119.798 120.300 0.209 0.000 2.609 125 Y HA 0.767 5.317 4.550 0.000 0.000 0.336 125 Y C -1.562 174.495 175.900 0.260 0.000 1.129 125 Y CA -1.509 56.773 58.100 0.305 0.000 1.040 125 Y CB 1.059 39.620 38.460 0.169 0.000 1.310 125 Y HN 0.496 nan 8.280 nan 0.000 0.460 126 I N 4.090 124.822 120.570 0.269 0.000 2.347 126 I HA 0.356 4.527 4.170 0.000 0.000 0.283 126 I C -2.420 173.793 176.117 0.161 0.000 1.058 126 I CA -2.018 59.310 61.300 0.047 0.000 1.202 126 I CB 0.995 38.978 38.000 -0.027 0.000 1.386 126 I HN 0.387 nan 8.210 nan 0.000 0.475 127 P HA -0.043 nan 4.420 nan 0.000 0.266 127 P C 0.057 177.444 177.300 0.145 0.000 1.180 127 P CA 0.319 63.572 63.100 0.255 0.000 0.765 127 P CB 1.256 33.037 31.700 0.135 0.000 0.806 128 K N 1.526 122.010 120.400 0.140 0.000 2.831 128 K HA 0.092 4.412 4.320 0.000 0.000 0.251 128 K C 0.678 177.316 176.600 0.063 0.000 1.221 128 K CA -0.063 56.271 56.287 0.079 0.000 0.976 128 K CB 0.131 32.672 32.500 0.068 0.000 1.745 128 K HN 0.243 nan 8.250 nan 0.000 0.414 129 D N 0.667 121.102 120.400 0.059 0.000 2.367 129 D HA 0.058 4.698 4.640 0.000 0.000 0.207 129 D C -0.036 176.296 176.300 0.053 0.000 1.034 129 D CA 0.351 54.379 54.000 0.046 0.000 0.861 129 D CB 0.972 41.792 40.800 0.033 0.000 0.943 129 D HN 0.243 nan 8.370 nan 0.000 0.515 130 S N -0.777 114.968 115.700 0.074 0.000 2.607 130 S HA 0.613 5.083 4.470 0.000 0.000 0.273 130 S C -0.767 173.912 174.600 0.132 0.000 1.148 130 S CA -0.844 57.403 58.200 0.079 0.000 0.833 130 S CB 2.637 65.869 63.200 0.053 0.000 1.130 130 S HN -0.183 nan 8.310 nan 0.000 0.470 131 V N 1.748 121.737 119.914 0.126 0.000 2.540 131 V HA 0.485 4.605 4.120 0.000 0.000 0.302 131 V C -0.321 175.856 176.094 0.139 0.000 1.035 131 V CA -0.734 61.682 62.300 0.194 0.000 0.873 131 V CB 1.397 33.309 31.823 0.149 0.000 0.992 131 V HN 0.862 nan 8.190 nan 0.000 0.428 132 I N 2.874 123.534 120.570 0.151 0.000 2.532 132 I HA 0.373 4.543 4.170 0.000 0.000 0.292 132 I C 1.234 177.399 176.117 0.081 0.000 1.014 132 I CA -0.156 61.175 61.300 0.052 0.000 1.340 132 I CB 1.241 39.203 38.000 -0.063 0.000 1.422 132 I HN 0.766 nan 8.210 nan 0.000 0.528 133 G N 5.110 113.935 108.800 0.041 0.000 2.334 133 G HA2 0.219 4.179 3.960 0.000 0.000 0.261 133 G HA3 0.219 4.179 3.960 0.000 0.000 0.261 133 G C 1.001 175.926 174.900 0.043 0.000 1.257 133 G CA -0.407 44.716 45.100 0.039 0.000 0.935 133 G HN 0.699 nan 8.290 nan 0.000 0.480 134 L N 2.623 123.882 121.223 0.060 0.000 2.011 134 L HA -0.332 4.008 4.340 0.000 0.000 0.225 134 L C 3.263 180.155 176.870 0.037 0.000 1.084 134 L CA 2.263 57.141 54.840 0.064 0.000 0.791 134 L CB -0.762 41.331 42.059 0.056 0.000 0.898 134 L HN 0.722 nan 8.230 nan 0.000 0.440 135 S N -0.741 114.970 115.700 0.018 0.000 2.402 135 S HA -0.203 4.267 4.470 0.000 0.000 0.233 135 S C 1.873 176.463 174.600 -0.018 0.000 1.030 135 S CA 1.039 59.240 58.200 0.000 0.000 1.003 135 S CB -0.351 62.844 63.200 -0.007 0.000 0.813 135 S HN 0.328 nan 8.310 nan 0.000 0.477 136 K N 1.944 122.329 120.400 -0.025 0.000 2.020 136 K HA 0.012 4.332 4.320 0.000 0.000 0.212 136 K C 2.103 178.671 176.600 -0.054 0.000 1.050 136 K CA 1.553 57.803 56.287 -0.061 0.000 0.929 136 K CB -1.093 31.371 32.500 -0.059 0.000 0.714 136 K HN 0.508 nan 8.250 nan 0.000 0.443 137 I N 1.745 122.307 120.570 -0.014 0.000 2.381 137 I HA -0.333 3.837 4.170 0.000 0.000 0.255 137 I C 2.104 178.230 176.117 0.015 0.000 1.140 137 I CA 1.158 62.465 61.300 0.011 0.000 1.404 137 I CB -0.431 37.603 38.000 0.057 0.000 1.075 137 I HN 0.283 nan 8.210 nan 0.000 0.433 138 N N 0.774 119.477 118.700 0.004 0.000 2.092 138 N HA -0.101 4.639 4.740 0.000 0.000 0.189 138 N C 1.954 177.454 175.510 -0.016 0.000 1.040 138 N CA 0.975 54.027 53.050 0.003 0.000 0.845 138 N CB -0.076 38.410 38.487 -0.001 0.000 1.017 138 N HN 0.367 nan 8.380 nan 0.000 0.426 139 R N 1.015 121.484 120.500 -0.051 0.000 2.105 139 R HA -0.069 4.272 4.340 0.000 0.000 0.239 139 R C 2.283 178.517 176.300 -0.110 0.000 1.135 139 R CA 0.965 57.012 56.100 -0.088 0.000 0.967 139 R CB -0.471 29.748 30.300 -0.135 0.000 0.861 139 R HN 0.315 nan 8.270 nan 0.000 0.442 140 I N 0.369 120.863 120.570 -0.127 0.000 2.226 140 I HA -0.245 3.925 4.170 0.000 0.000 0.245 140 I C 2.394 178.591 176.117 0.133 0.000 1.100 140 I CA 1.102 62.345 61.300 -0.095 0.000 1.374 140 I CB -0.347 37.630 38.000 -0.038 0.000 1.057 140 I HN -0.034 nan 8.210 nan 0.000 0.413 141 V N 0.406 120.391 119.914 0.118 0.000 2.255 141 V HA -0.287 3.833 4.120 0.000 0.000 0.247 141 V C 2.528 178.698 176.094 0.128 0.000 1.051 141 V CA 1.738 64.130 62.300 0.154 0.000 1.018 141 V CB -0.622 31.255 31.823 0.090 0.000 0.641 141 V HN 0.450 nan 8.190 nan 0.000 0.445 142 Q N -1.225 118.611 119.800 0.060 0.000 2.226 142 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 142 Q C 1.997 177.998 176.000 0.002 0.000 0.975 142 Q CA 1.605 57.421 55.803 0.021 0.000 0.866 142 Q CB -0.483 28.252 28.738 -0.005 0.000 0.915 142 Q HN 0.713 nan 8.270 nan 0.000 0.440 143 F N 0.296 120.143 119.950 -0.172 0.000 2.051 143 F HA -0.223 4.304 4.527 0.000 0.000 0.296 143 F C 1.690 177.319 175.800 -0.285 0.000 1.122 143 F CA 1.366 59.175 58.000 -0.320 0.000 1.201 143 F CB -0.497 38.153 39.000 -0.584 0.000 0.978 143 F HN -0.045 nan 8.300 nan 0.000 0.472 144 F N 0.578 120.479 119.950 -0.082 0.000 2.365 144 F HA 0.032 4.559 4.527 0.000 0.000 0.300 144 F C 2.460 178.182 175.800 -0.131 0.000 1.090 144 F CA 0.867 58.773 58.000 -0.156 0.000 1.408 144 F CB -1.342 37.701 39.000 0.071 0.000 1.060 144 F HN 0.113 nan 8.300 nan 0.000 0.534 145 A N -1.009 121.845 122.820 0.057 0.000 2.016 145 A HA -0.064 4.256 4.320 0.000 0.000 0.217 145 A C 1.495 179.052 177.584 -0.045 0.000 1.162 145 A CA 0.582 52.630 52.037 0.018 0.000 0.662 145 A CB -0.345 18.665 19.000 0.016 0.000 0.812 145 A HN 0.147 nan 8.150 nan 0.000 0.450 146 Q N 1.045 120.775 119.800 -0.116 0.000 3.179 146 Q HA 0.271 4.611 4.340 0.000 0.000 0.328 146 Q C -0.625 175.342 176.000 -0.055 0.000 1.336 146 Q CA 0.432 56.157 55.803 -0.130 0.000 0.939 146 Q CB -0.366 28.268 28.738 -0.173 0.000 1.658 146 Q HN 0.567 nan 8.270 nan 0.000 0.486 147 R N 0.036 120.564 120.500 0.047 0.000 2.692 147 R HA 0.384 4.724 4.340 0.000 0.000 0.269 147 R C -2.906 173.485 176.300 0.150 0.000 1.030 147 R CA -2.107 54.076 56.100 0.139 0.000 0.882 147 R CB 1.404 31.692 30.300 -0.021 0.000 1.250 147 R HN -0.039 nan 8.270 nan 0.000 0.465 148 P HA 0.023 nan 4.420 nan 0.000 0.264 148 P C -0.779 176.514 177.300 -0.011 0.000 1.229 148 P CA 0.251 63.301 63.100 -0.083 0.000 0.780 148 P CB 0.662 32.137 31.700 -0.375 0.000 0.808 149 Q N 1.588 121.419 119.800 0.051 0.000 2.385 149 Q HA 0.671 5.011 4.340 0.000 0.000 0.262 149 Q C -0.757 175.321 176.000 0.131 0.000 1.050 149 Q CA -0.908 54.938 55.803 0.072 0.000 0.903 149 Q CB 2.051 30.830 28.738 0.068 0.000 1.325 149 Q HN 0.073 nan 8.270 nan 0.000 0.485 150 V N 1.184 121.177 119.914 0.132 0.000 2.612 150 V HA 0.115 4.235 4.120 0.000 0.000 0.301 150 V C 0.962 177.141 176.094 0.141 0.000 1.059 150 V CA -0.485 61.925 62.300 0.183 0.000 0.886 150 V CB 1.717 33.638 31.823 0.163 0.000 1.007 150 V HN 0.772 nan 8.190 nan 0.000 0.426 151 Q N 2.542 122.450 119.800 0.179 0.000 2.014 151 Q HA -0.259 4.081 4.340 0.000 0.000 0.207 151 Q C 1.621 177.673 176.000 0.088 0.000 0.993 151 Q CA 2.785 58.672 55.803 0.139 0.000 0.850 151 Q CB 0.191 29.047 28.738 0.197 0.000 0.916 151 Q HN 0.889 nan 8.270 nan 0.000 0.417 152 E N -0.119 120.128 120.200 0.078 0.000 2.171 152 E HA -0.230 4.120 4.350 0.000 0.000 0.197 152 E C 1.851 178.472 176.600 0.035 0.000 0.997 152 E CA 1.429 57.858 56.400 0.049 0.000 0.810 152 E CB -0.180 29.545 29.700 0.041 0.000 0.738 152 E HN 0.265 nan 8.360 nan 0.000 0.467 153 R N 0.228 120.753 120.500 0.041 0.000 2.100 153 R HA -0.021 4.319 4.340 0.000 0.000 0.220 153 R C 2.165 178.464 176.300 -0.003 0.000 1.091 153 R CA 0.530 56.642 56.100 0.019 0.000 0.986 153 R CB -0.201 30.116 30.300 0.029 0.000 0.888 153 R HN 0.242 nan 8.270 nan 0.000 0.444 154 L N 1.402 122.638 121.223 0.022 0.000 2.079 154 L HA -0.133 4.207 4.340 0.000 0.000 0.210 154 L C 1.718 178.580 176.870 -0.014 0.000 1.081 154 L CA 2.110 56.960 54.840 0.016 0.000 0.752 154 L CB -0.872 41.219 42.059 0.054 0.000 0.896 154 L HN 0.124 nan 8.230 nan 0.000 0.433 155 T N -0.540 114.015 114.554 0.003 0.000 2.674 155 T HA -0.168 4.182 4.350 0.000 0.000 0.265 155 T C 1.808 176.483 174.700 -0.042 0.000 1.039 155 T CA 1.469 63.567 62.100 -0.004 0.000 1.150 155 T CB -0.241 68.636 68.868 0.016 0.000 0.864 155 T HN 0.405 nan 8.240 nan 0.000 0.427 156 Q N 1.434 121.207 119.800 -0.046 0.000 2.112 156 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 156 Q C 2.415 178.340 176.000 -0.125 0.000 0.987 156 Q CA 1.618 57.383 55.803 -0.064 0.000 0.858 156 Q CB -0.541 28.170 28.738 -0.046 0.000 0.905 156 Q HN 0.682 nan 8.270 nan 0.000 0.420 157 Q N 0.118 119.793 119.800 -0.208 0.000 2.002 157 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 157 Q C 2.346 178.035 176.000 -0.518 0.000 0.988 157 Q CA 1.250 56.777 55.803 -0.459 0.000 0.843 157 Q CB -0.284 28.036 28.738 -0.695 0.000 0.908 157 Q HN 0.374 nan 8.270 nan 0.000 0.420 158 I N 0.613 120.980 120.570 -0.337 0.000 2.194 158 I HA -0.301 3.869 4.170 0.000 0.000 0.246 158 I C 2.386 178.480 176.117 -0.037 0.000 1.093 158 I CA 0.754 62.002 61.300 -0.087 0.000 1.355 158 I CB -0.336 37.688 38.000 0.040 0.000 1.046 158 I HN 0.231 nan 8.210 nan 0.000 0.413 159 L N 1.178 122.367 121.223 -0.057 0.000 1.970 159 L HA -0.208 4.132 4.340 0.000 0.000 0.212 159 L C 2.353 179.211 176.870 -0.021 0.000 1.071 159 L CA 1.966 56.785 54.840 -0.034 0.000 0.751 159 L CB -0.567 41.468 42.059 -0.041 0.000 0.889 159 L HN 0.113 nan 8.230 nan 0.000 0.432 160 I N -0.173 120.372 120.570 -0.042 0.000 2.163 160 I HA -0.311 3.859 4.170 0.000 0.000 0.243 160 I C 2.648 178.784 176.117 0.032 0.000 1.085 160 I CA 1.282 62.573 61.300 -0.015 0.000 1.347 160 I CB -0.834 37.147 38.000 -0.031 0.000 1.044 160 I HN 0.411 nan 8.210 nan 0.000 0.408 161 A N 0.989 123.843 122.820 0.057 0.000 1.917 161 A HA -0.191 4.129 4.320 0.000 0.000 0.219 161 A C 2.337 180.028 177.584 0.178 0.000 1.182 161 A CA 1.621 53.792 52.037 0.224 0.000 0.633 161 A CB -0.856 18.443 19.000 0.498 0.000 0.819 161 A HN 0.401 nan 8.150 nan 0.000 0.448 162 L N -0.923 120.363 121.223 0.104 0.000 2.044 162 L HA -0.229 4.111 4.340 0.000 0.000 0.205 162 L C 2.978 179.851 176.870 0.005 0.000 1.075 162 L CA 1.448 56.309 54.840 0.036 0.000 0.747 162 L CB -0.663 41.394 42.059 -0.004 0.000 0.903 162 L HN 0.517 nan 8.230 nan 0.000 0.435 163 Q N -0.581 119.230 119.800 0.019 0.000 2.045 163 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 163 Q C 2.114 178.125 176.000 0.020 0.000 0.991 163 Q CA 2.207 58.022 55.803 0.019 0.000 0.851 163 Q CB -0.668 28.085 28.738 0.025 0.000 0.911 163 Q HN 0.453 nan 8.270 nan 0.000 0.418 164 T N 1.951 116.526 114.554 0.036 0.000 2.624 164 T HA -0.177 4.173 4.350 0.000 0.000 0.268 164 T C 1.923 176.645 174.700 0.038 0.000 1.041 164 T CA 1.462 63.586 62.100 0.039 0.000 1.159 164 T CB -0.321 68.582 68.868 0.059 0.000 0.863 164 T HN 0.184 nan 8.240 nan 0.000 0.434 165 L N -0.106 121.149 121.223 0.054 0.000 2.217 165 L HA 0.069 4.409 4.340 0.000 0.000 0.211 165 L C 2.386 179.255 176.870 -0.002 0.000 1.107 165 L CA 0.757 55.623 54.840 0.044 0.000 0.783 165 L CB -0.425 41.677 42.059 0.072 0.000 0.919 165 L HN 0.224 nan 8.230 nan 0.000 0.442 166 L N -0.534 120.670 121.223 -0.032 0.000 2.162 166 L HA 0.097 4.437 4.340 0.000 0.000 0.205 166 L C 1.392 178.258 176.870 -0.006 0.000 1.086 166 L CA 0.841 55.645 54.840 -0.060 0.000 0.778 166 L CB -0.375 41.602 42.059 -0.135 0.000 0.928 166 L HN 0.458 nan 8.230 nan 0.000 0.446 167 G N 0.505 109.310 108.800 0.008 0.000 2.165 167 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 167 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 167 G C 0.021 174.938 174.900 0.027 0.000 1.035 167 G CA 0.173 45.284 45.100 0.018 0.000 0.744 167 G HN 0.317 nan 8.290 nan 0.000 0.501 168 T N -1.210 113.363 114.554 0.033 0.000 2.762 168 T HA 0.578 4.928 4.350 0.000 0.000 0.301 168 T C 0.308 175.036 174.700 0.047 0.000 1.299 168 T CA -0.604 61.524 62.100 0.046 0.000 1.005 168 T CB 1.491 70.408 68.868 0.081 0.000 1.377 168 T HN -0.006 nan 8.240 nan 0.000 0.504 169 N N 0.413 119.143 118.700 0.050 0.000 2.159 169 N HA 0.071 4.811 4.740 0.000 0.000 0.217 169 N C -0.343 175.223 175.510 0.093 0.000 1.223 169 N CA -0.137 52.945 53.050 0.053 0.000 0.896 169 N CB 0.381 38.886 38.487 0.029 0.000 1.064 169 N HN 0.377 nan 8.380 nan 0.000 0.518 170 N N 1.627 120.392 118.700 0.108 0.000 3.254 170 N HA 0.114 4.854 4.740 0.000 0.000 0.308 170 N C -0.648 175.140 175.510 0.463 0.000 1.281 170 N CA 0.268 53.408 53.050 0.149 0.000 1.212 170 N CB 0.637 39.117 38.487 -0.012 0.000 1.478 170 N HN -0.062 nan 8.380 nan 0.000 0.548 171 V N -0.124 120.040 119.914 0.416 0.000 2.876 171 V HA 0.812 4.932 4.120 0.000 0.000 0.312 171 V C -0.326 175.706 176.094 -0.103 0.000 1.085 171 V CA -1.145 61.297 62.300 0.236 0.000 0.945 171 V CB 2.045 33.931 31.823 0.106 0.000 1.017 171 V HN 0.312 nan 8.190 nan 0.000 0.428 172 A N 3.157 125.647 122.820 -0.549 0.000 2.374 172 A HA 0.902 5.223 4.320 0.000 0.000 0.305 172 A C -1.304 176.049 177.584 -0.385 0.000 1.053 172 A CA -0.544 51.012 52.037 -0.801 0.000 0.726 172 A CB 1.884 19.649 19.000 -2.058 0.000 1.229 172 A HN 0.711 nan 8.150 nan 0.000 0.431 173 V N 1.376 121.181 119.914 -0.180 0.000 2.588 173 V HA 0.762 4.882 4.120 0.000 0.000 0.304 173 V C 0.022 176.159 176.094 0.071 0.000 1.042 173 V CA -0.434 61.866 62.300 -0.000 0.000 0.877 173 V CB 1.892 33.715 31.823 0.000 0.000 0.996 173 V HN 0.941 nan 8.190 nan 0.000 0.425 174 S N 5.347 121.139 115.700 0.152 0.000 2.594 174 S HA 0.761 5.231 4.470 0.000 0.000 0.296 174 S C -1.077 173.570 174.600 0.079 0.000 1.124 174 S CA -0.460 57.824 58.200 0.139 0.000 1.011 174 S CB 0.800 64.125 63.200 0.209 0.000 1.016 174 S HN 0.558 nan 8.310 nan 0.000 0.485 175 I N 3.768 124.373 120.570 0.059 0.000 2.436 175 I HA 0.408 4.578 4.170 0.000 0.000 0.289 175 I C -0.765 175.375 176.117 0.037 0.000 1.010 175 I CA -0.667 60.660 61.300 0.045 0.000 1.098 175 I CB 1.853 39.882 38.000 0.048 0.000 1.266 175 I HN 0.547 nan 8.210 nan 0.000 0.434 176 D N 6.055 126.469 120.400 0.023 0.000 2.344 176 D HA 0.735 5.375 4.640 0.000 0.000 0.239 176 D C -1.179 175.132 176.300 0.019 0.000 1.064 176 D CA -0.023 53.986 54.000 0.016 0.000 0.829 176 D CB 2.117 42.913 40.800 -0.006 0.000 1.129 176 D HN 0.683 nan 8.370 nan 0.000 0.506 177 A N 2.695 125.539 122.820 0.040 0.000 2.609 177 A HA 0.611 4.931 4.320 0.000 0.000 0.291 177 A C -1.527 176.100 177.584 0.072 0.000 1.096 177 A CA -0.591 51.465 52.037 0.032 0.000 0.684 177 A CB 1.492 20.492 19.000 0.000 0.000 1.282 177 A HN 0.286 nan 8.150 nan 0.000 0.412 178 V N 1.823 121.747 119.914 0.015 0.000 2.513 178 V HA 0.421 4.541 4.120 0.000 0.000 0.299 178 V C -0.648 175.428 176.094 -0.031 0.000 1.035 178 V CA -0.477 61.822 62.300 -0.003 0.000 0.889 178 V CB 1.589 33.321 31.823 -0.151 0.000 0.988 178 V HN 0.857 nan 8.190 nan 0.000 0.440 179 H N 4.864 123.854 119.070 -0.133 0.000 2.581 179 H HA 0.229 4.785 4.556 0.000 0.000 0.308 179 H C -0.301 174.944 175.328 -0.139 0.000 1.040 179 H CA -0.263 55.747 56.048 -0.064 0.000 1.231 179 H CB 1.160 30.913 29.762 -0.015 0.000 1.396 179 H HN 0.670 nan 8.280 nan 0.000 0.467 180 Y N 1.596 121.941 120.300 0.076 0.000 2.569 180 Y HA -0.211 4.339 4.550 0.000 0.000 0.293 180 Y C 2.546 178.458 175.900 0.020 0.000 1.144 180 Y CA 1.070 59.192 58.100 0.037 0.000 1.321 180 Y CB 0.333 38.803 38.460 0.017 0.000 0.982 180 Y HN 0.523 nan 8.280 nan 0.000 0.558 181 S N -1.705 114.070 115.700 0.125 0.000 2.671 181 S HA 0.066 4.536 4.470 0.000 0.000 0.220 181 S C 0.996 175.559 174.600 -0.063 0.000 0.951 181 S CA 0.496 58.684 58.200 -0.020 0.000 0.932 181 S CB -0.382 62.806 63.200 -0.020 0.000 0.777 181 S HN 0.118 nan 8.310 nan 0.000 0.508 182 V N -0.134 119.770 119.914 -0.017 0.000 3.305 182 V HA 0.297 4.417 4.120 0.000 0.000 0.247 182 V C 2.156 178.215 176.094 -0.057 0.000 1.426 182 V CA 0.437 62.709 62.300 -0.048 0.000 1.162 182 V CB 0.196 31.985 31.823 -0.057 0.000 0.961 182 V HN 0.399 nan 8.190 nan 0.000 0.449 183 K N 1.529 121.881 120.400 -0.080 0.000 2.078 183 K HA 0.163 4.483 4.320 0.000 0.000 0.203 183 K C 1.644 178.235 176.600 -0.016 0.000 1.043 183 K CA 1.258 57.487 56.287 -0.097 0.000 0.960 183 K CB 0.019 32.360 32.500 -0.264 0.000 0.761 183 K HN 0.359 nan 8.250 nan 0.000 0.448 184 A N 1.343 124.197 122.820 0.057 0.000 2.415 184 A HA 0.172 4.492 4.320 0.000 0.000 0.248 184 A C 0.151 177.763 177.584 0.046 0.000 1.299 184 A CA -0.275 51.819 52.037 0.095 0.000 0.899 184 A CB -0.011 19.110 19.000 0.200 0.000 0.997 184 A HN 0.234 nan 8.150 nan 0.000 0.506 185 R N -1.839 118.665 120.500 0.006 0.000 2.579 185 R HA 0.457 4.797 4.340 0.000 0.000 0.260 185 R C 0.640 176.916 176.300 -0.041 0.000 1.103 185 R CA 0.432 56.519 56.100 -0.022 0.000 0.942 185 R CB 0.786 31.054 30.300 -0.054 0.000 1.251 185 R HN 0.874 nan 8.270 nan 0.000 0.450 186 G N 3.538 112.323 108.800 -0.026 0.000 3.377 186 G HA2 -0.367 3.593 3.960 0.000 0.000 0.304 186 G HA3 -0.367 3.593 3.960 0.000 0.000 0.304 186 G C 0.695 175.585 174.900 -0.016 0.000 1.366 186 G CA 0.524 45.611 45.100 -0.021 0.000 1.020 186 G HN 0.550 nan 8.290 nan 0.000 0.621 187 I N 2.927 123.484 120.570 -0.023 0.000 3.059 187 I HA 0.140 4.310 4.170 0.000 0.000 0.270 187 I C 1.125 177.230 176.117 -0.020 0.000 1.238 187 I CA 0.745 62.032 61.300 -0.021 0.000 1.478 187 I CB -0.234 37.750 38.000 -0.027 0.000 1.097 187 I HN 0.432 nan 8.210 nan 0.000 0.455 188 R N 2.202 122.689 120.500 -0.022 0.000 2.884 188 R HA -0.206 4.135 4.340 0.000 0.000 0.251 188 R C -0.496 175.790 176.300 -0.022 0.000 0.870 188 R CA 0.297 56.386 56.100 -0.017 0.000 0.647 188 R CB -1.775 28.522 30.300 -0.005 0.000 1.415 188 R HN 0.310 nan 8.270 nan 0.000 0.513 189 D N 0.432 120.811 120.400 -0.035 0.000 2.329 189 D HA 0.355 4.995 4.640 0.000 0.000 0.232 189 D C 0.774 177.045 176.300 -0.048 0.000 1.088 189 D CA 0.203 54.180 54.000 -0.038 0.000 0.835 189 D CB 1.364 42.138 40.800 -0.044 0.000 1.078 189 D HN 0.396 nan 8.370 nan 0.000 0.495 190 A N 2.702 125.501 122.820 -0.035 0.000 2.072 190 A HA -0.052 4.268 4.320 0.000 0.000 0.216 190 A C 1.666 179.225 177.584 -0.042 0.000 1.156 190 A CA 1.356 53.372 52.037 -0.036 0.000 0.701 190 A CB -0.027 18.964 19.000 -0.014 0.000 0.816 190 A HN 0.618 nan 8.150 nan 0.000 0.458 191 T N -2.611 111.922 114.554 -0.036 0.000 3.010 191 T HA 0.230 4.580 4.350 0.000 0.000 0.257 191 T C 0.913 175.591 174.700 -0.036 0.000 1.020 191 T CA 0.515 62.597 62.100 -0.031 0.000 0.938 191 T CB -0.461 68.396 68.868 -0.018 0.000 1.049 191 T HN 0.474 nan 8.240 nan 0.000 0.522 192 S N 1.128 116.802 115.700 -0.044 0.000 2.645 192 S HA 0.805 5.276 4.470 0.000 0.000 0.266 192 S C -0.131 174.443 174.600 -0.043 0.000 1.258 192 S CA -0.305 57.870 58.200 -0.041 0.000 0.990 192 S CB 1.237 64.410 63.200 -0.045 0.000 0.967 192 S HN 1.031 nan 8.310 nan 0.000 0.556 193 A N 0.720 123.522 122.820 -0.031 0.000 2.604 193 A HA 0.681 5.001 4.320 0.000 0.000 0.295 193 A C -0.548 177.032 177.584 -0.007 0.000 1.067 193 A CA -0.880 51.150 52.037 -0.012 0.000 0.683 193 A CB 1.173 20.166 19.000 -0.010 0.000 1.281 193 A HN 0.824 nan 8.150 nan 0.000 0.407 194 T N 1.855 116.422 114.554 0.020 0.000 2.823 194 T HA 0.694 5.044 4.350 0.000 0.000 0.279 194 T C -0.458 174.262 174.700 0.033 0.000 0.998 194 T CA -0.210 61.897 62.100 0.012 0.000 0.994 194 T CB 1.394 70.257 68.868 -0.007 0.000 0.960 194 T HN 0.661 nan 8.240 nan 0.000 0.448 195 T N 2.569 117.134 114.554 0.019 0.000 2.809 195 T HA 0.640 4.990 4.350 0.000 0.000 0.284 195 T C 0.066 174.784 174.700 0.030 0.000 0.992 195 T CA -0.926 61.188 62.100 0.024 0.000 0.957 195 T CB 1.225 70.099 68.868 0.009 0.000 0.942 195 T HN 0.742 nan 8.240 nan 0.000 0.439 196 T N -0.335 114.244 114.554 0.042 0.000 2.887 196 T HA 0.853 5.203 4.350 0.000 0.000 0.288 196 T C -0.211 174.520 174.700 0.052 0.000 1.021 196 T CA -0.862 61.264 62.100 0.043 0.000 1.000 196 T CB 1.896 70.792 68.868 0.046 0.000 1.034 196 T HN 0.694 nan 8.240 nan 0.000 0.467 197 T N -1.091 113.494 114.554 0.052 0.000 2.903 197 T HA 0.705 5.055 4.350 0.000 0.000 0.299 197 T C -1.008 173.709 174.700 0.028 0.000 1.093 197 T CA -0.786 61.351 62.100 0.062 0.000 1.002 197 T CB 1.742 70.673 68.868 0.105 0.000 1.127 197 T HN 0.626 nan 8.240 nan 0.000 0.488 198 S N 2.369 118.067 115.700 -0.003 0.000 2.774 198 S HA 0.501 4.971 4.470 0.000 0.000 0.297 198 S C -0.546 174.009 174.600 -0.076 0.000 1.143 198 S CA -0.805 57.379 58.200 -0.027 0.000 1.090 198 S CB 0.384 63.568 63.200 -0.026 0.000 1.019 198 S HN 0.693 nan 8.310 nan 0.000 0.482 199 L N 2.817 124.008 121.223 -0.054 0.000 2.289 199 L HA 0.787 5.128 4.340 0.000 0.000 0.285 199 L C 0.781 177.655 176.870 0.007 0.000 1.049 199 L CA -0.576 54.227 54.840 -0.062 0.000 0.804 199 L CB 1.234 43.282 42.059 -0.017 0.000 1.195 199 L HN 0.710 nan 8.230 nan 0.000 0.428 200 G N 0.703 109.535 108.800 0.055 0.000 2.644 200 G HA2 0.634 4.595 3.960 0.000 0.000 0.307 200 G HA3 0.634 4.595 3.960 0.000 0.000 0.307 200 G C 0.124 175.100 174.900 0.126 0.000 1.250 200 G CA -0.134 45.012 45.100 0.077 0.000 0.996 200 G HN 0.896 nan 8.290 nan 0.000 0.489 201 G N -0.699 108.137 108.800 0.060 0.000 2.578 201 G HA2 -0.281 3.679 3.960 0.000 0.000 0.313 201 G HA3 -0.281 3.679 3.960 0.000 0.000 0.313 201 G C 1.347 176.222 174.900 -0.040 0.000 1.324 201 G CA 0.569 45.675 45.100 0.009 0.000 0.955 201 G HN 1.159 nan 8.290 nan 0.000 0.541 202 L N -0.752 120.380 121.223 -0.152 0.000 2.189 202 L HA -0.106 4.234 4.340 0.000 0.000 0.214 202 L C 2.864 179.618 176.870 -0.194 0.000 1.097 202 L CA 1.755 56.470 54.840 -0.208 0.000 0.764 202 L CB -0.517 41.355 42.059 -0.312 0.000 0.900 202 L HN 0.427 nan 8.230 nan 0.000 0.436 203 F N 0.187 120.096 119.950 -0.068 0.000 2.307 203 F HA -0.215 4.312 4.527 0.000 0.000 0.301 203 F C 2.542 178.290 175.800 -0.087 0.000 1.076 203 F CA 1.475 59.410 58.000 -0.107 0.000 1.383 203 F CB -0.381 38.489 39.000 -0.218 0.000 1.055 203 F HN 0.037 nan 8.300 nan 0.000 0.526 204 K N -0.462 119.991 120.400 0.087 0.000 2.313 204 K HA -0.006 4.314 4.320 0.000 0.000 0.197 204 K C 2.133 178.735 176.600 0.003 0.000 1.061 204 K CA 0.893 57.204 56.287 0.040 0.000 0.980 204 K CB 0.135 32.654 32.500 0.033 0.000 0.888 204 K HN 0.210 nan 8.250 nan 0.000 0.502 205 S N -0.609 115.082 115.700 -0.016 0.000 2.441 205 S HA 0.032 4.502 4.470 0.000 0.000 0.224 205 S C 1.025 175.598 174.600 -0.045 0.000 1.043 205 S CA -0.103 58.080 58.200 -0.030 0.000 0.948 205 S CB 0.129 63.310 63.200 -0.032 0.000 0.810 205 S HN 0.078 nan 8.310 nan 0.000 0.504 206 S N 1.691 117.355 115.700 -0.060 0.000 2.422 206 S HA 0.250 4.720 4.470 0.000 0.000 0.283 206 S C 0.928 175.483 174.600 -0.075 0.000 1.163 206 S CA -0.532 57.628 58.200 -0.068 0.000 1.054 206 S CB 1.063 64.211 63.200 -0.087 0.000 0.967 206 S HN 0.433 nan 8.310 nan 0.000 0.499 207 Q N 5.149 124.895 119.800 -0.090 0.000 2.152 207 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 207 Q C 1.685 177.587 176.000 -0.163 0.000 0.985 207 Q CA 2.600 58.306 55.803 -0.162 0.000 0.863 207 Q CB -0.377 28.284 28.738 -0.128 0.000 0.904 207 Q HN 0.870 nan 8.270 nan 0.000 0.422 208 N N -1.415 117.245 118.700 -0.065 0.000 2.051 208 N HA -0.111 4.629 4.740 0.000 0.000 0.192 208 N C 1.463 176.994 175.510 0.035 0.000 1.049 208 N CA 2.323 55.370 53.050 -0.005 0.000 0.845 208 N CB -0.742 37.745 38.487 -0.001 0.000 1.031 208 N HN 0.231 nan 8.380 nan 0.000 0.425 209 T N 0.529 115.087 114.554 0.006 0.000 2.803 209 T HA -0.144 4.206 4.350 0.000 0.000 0.269 209 T C 1.789 176.596 174.700 0.179 0.000 1.052 209 T CA 1.032 63.152 62.100 0.034 0.000 1.136 209 T CB -0.275 68.510 68.868 -0.138 0.000 0.864 209 T HN 0.289 nan 8.240 nan 0.000 0.467 210 R N 0.286 120.856 120.500 0.117 0.000 2.082 210 R HA -0.133 4.207 4.340 0.000 0.000 0.234 210 R C 2.186 178.677 176.300 0.318 0.000 1.136 210 R CA 1.912 58.121 56.100 0.183 0.000 0.935 210 R CB -0.391 29.904 30.300 -0.009 0.000 0.842 210 R HN 0.594 nan 8.270 nan 0.000 0.430 211 H N -0.652 118.519 119.070 0.167 0.000 2.457 211 H HA -0.028 4.528 4.556 0.000 0.000 0.294 211 H C 1.891 177.310 175.328 0.151 0.000 1.064 211 H CA 0.731 56.865 56.048 0.142 0.000 1.330 211 H CB 0.226 30.041 29.762 0.088 0.000 1.395 211 H HN 0.438 nan 8.280 nan 0.000 0.541 212 E N 0.186 120.561 120.200 0.292 0.000 2.204 212 E HA -0.173 4.177 4.350 0.000 0.000 0.195 212 E C 1.368 178.124 176.600 0.260 0.000 0.990 212 E CA 0.731 57.268 56.400 0.227 0.000 0.821 212 E CB 0.087 29.908 29.700 0.201 0.000 0.750 212 E HN 0.391 nan 8.360 nan 0.000 0.477 213 F N 0.638 120.697 119.950 0.182 0.000 2.135 213 F HA -0.021 4.506 4.527 0.000 0.000 0.280 213 F C 1.931 177.779 175.800 0.080 0.000 1.109 213 F CA 0.718 58.798 58.000 0.134 0.000 1.163 213 F CB -0.435 38.646 39.000 0.135 0.000 1.062 213 F HN -0.156 nan 8.300 nan 0.000 0.496 214 L N 0.767 122.133 121.223 0.240 0.000 2.085 214 L HA -0.352 3.988 4.340 0.000 0.000 0.218 214 L C 2.721 179.532 176.870 -0.098 0.000 1.080 214 L CA 2.075 56.943 54.840 0.047 0.000 0.776 214 L CB -0.929 41.246 42.059 0.194 0.000 0.891 214 L HN 0.296 nan 8.230 nan 0.000 0.437 215 R N 0.432 120.911 120.500 -0.035 0.000 2.081 215 R HA -0.126 4.215 4.340 0.000 0.000 0.235 215 R C 1.828 178.073 176.300 -0.092 0.000 1.131 215 R CA 1.385 57.450 56.100 -0.057 0.000 0.960 215 R CB -0.139 30.161 30.300 0.000 0.000 0.856 215 R HN 0.348 nan 8.270 nan 0.000 0.436 216 A N 0.841 123.601 122.820 -0.100 0.000 2.359 216 A HA 0.241 4.561 4.320 0.000 0.000 0.240 216 A C -0.065 177.403 177.584 -0.193 0.000 1.306 216 A CA -0.163 51.851 52.037 -0.038 0.000 0.898 216 A CB 0.148 19.145 19.000 -0.005 0.000 0.956 216 A HN 0.082 nan 8.150 nan 0.000 0.497 217 V N -0.185 119.515 119.914 -0.357 0.000 2.769 217 V HA 0.639 4.760 4.120 0.000 0.000 0.312 217 V C 0.512 176.367 176.094 -0.399 0.000 1.058 217 V CA -1.044 61.025 62.300 -0.385 0.000 0.952 217 V CB 1.421 32.981 31.823 -0.439 0.000 1.019 217 V HN 0.537 nan 8.190 nan 0.000 0.445 218 R N 2.808 123.128 120.500 -0.299 0.000 2.872 218 R HA -0.116 4.224 4.340 0.000 0.000 0.287 218 R C -1.255 174.836 176.300 -0.348 0.000 0.969 218 R CA 0.249 56.202 56.100 -0.246 0.000 0.653 218 R CB -1.584 28.596 30.300 -0.200 0.000 1.565 218 R HN 0.963 nan 8.270 nan 0.000 0.432 219 H N 1.684 120.738 119.070 -0.027 0.000 2.679 219 H HA 0.412 4.968 4.556 0.000 0.000 0.367 219 H C -0.410 174.943 175.328 0.042 0.000 1.162 219 H CA -0.495 55.558 56.048 0.009 0.000 1.181 219 H CB 1.643 31.401 29.762 -0.006 0.000 1.693 219 H HN 0.306 nan 8.280 nan 0.000 0.538 220 H N 3.102 122.253 119.070 0.134 0.000 2.638 220 H HA 0.204 4.760 4.556 0.000 0.000 0.317 220 H C -0.242 175.112 175.328 0.043 0.000 1.006 220 H CA -0.397 55.688 56.048 0.063 0.000 1.222 220 H CB -0.020 29.766 29.762 0.040 0.000 1.419 220 H HN 0.767 nan 8.280 nan 0.000 0.489 221 N N 0.000 118.842 118.700 0.237 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.148 53.050 0.164 0.000 0.885 221 N CB 0.000 38.622 38.487 0.224 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667