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 3glx_1_A DATA FIRST_RESID 6 DATA SEQUENCE DTTEMYLRTI YELEEEGVTP LRARIAERLE QSGPTVSQTV ARMERDGLVV DATA SEQUENCE VASDRSLQMT PTGRTLATAV MRKHRLAERL LTDIIGLDIN KVHDEACRWE DATA SEQUENCE HVMSDEVERR LVKVLKDVSR SPFGNPIPGL DELGVXXXXX XXPGTRVIDA DATA SEQUENCE ATSMPRKVRI VQINEIFQVK TDQFTQLLDA DIRVGSEVEI VDRDXHITLS DATA SEQUENCE HXXKDVELLD DLAHTIRIEE L 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.243 176.300 -0.094 0.000 2.045 6 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 6 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 7 T N 0.421 114.934 114.554 -0.068 0.000 2.803 7 T HA -0.175 4.174 4.350 -0.002 0.000 0.269 7 T C 1.578 176.299 174.700 0.035 0.000 1.052 7 T CA 2.449 64.548 62.100 -0.002 0.000 1.136 7 T CB -0.246 68.612 68.868 -0.017 0.000 0.864 7 T HN 0.371 nan 8.240 nan 0.000 0.467 8 T N 1.886 116.414 114.554 -0.044 0.000 2.635 8 T HA -0.138 4.210 4.350 -0.002 0.000 0.267 8 T C 1.834 176.594 174.700 0.101 0.000 1.040 8 T CA 1.940 64.029 62.100 -0.019 0.000 1.156 8 T CB -0.455 68.395 68.868 -0.030 0.000 0.863 8 T HN 0.637 nan 8.240 nan 0.000 0.430 9 E N 0.439 120.705 120.200 0.110 0.000 2.085 9 E HA -0.169 4.179 4.350 -0.002 0.000 0.194 9 E C 2.168 178.913 176.600 0.242 0.000 0.994 9 E CA 1.231 57.739 56.400 0.180 0.000 0.801 9 E CB -0.280 29.578 29.700 0.263 0.000 0.743 9 E HN 0.466 nan 8.360 nan 0.000 0.453 10 M N -0.085 119.676 119.600 0.269 0.000 2.080 10 M HA -0.236 4.242 4.480 -0.002 0.000 0.260 10 M C 1.793 178.222 176.300 0.215 0.000 1.068 10 M CA 1.617 57.069 55.300 0.255 0.000 1.109 10 M CB -0.135 32.593 32.600 0.214 0.000 1.342 10 M HN 0.046 nan 8.290 nan 0.000 0.405 11 Y N 0.483 120.814 120.300 0.051 0.000 2.145 11 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 11 Y C 2.099 178.031 175.900 0.052 0.000 1.145 11 Y CA 1.822 59.947 58.100 0.042 0.000 1.148 11 Y CB -0.818 37.660 38.460 0.030 0.000 0.981 11 Y HN 0.226 nan 8.280 nan 0.000 0.507 12 L N -0.212 121.147 121.223 0.226 0.000 2.046 12 L HA -0.239 4.099 4.340 -0.002 0.000 0.208 12 L C 2.489 179.444 176.870 0.142 0.000 1.077 12 L CA 1.846 56.781 54.840 0.159 0.000 0.747 12 L CB -0.509 41.628 42.059 0.130 0.000 0.896 12 L HN 0.211 nan 8.230 nan 0.000 0.432 13 R N -0.707 119.858 120.500 0.108 0.000 2.148 13 R HA -0.091 4.248 4.340 -0.002 0.000 0.227 13 R C 1.832 178.179 176.300 0.078 0.000 1.103 13 R CA 1.706 57.843 56.100 0.061 0.000 0.983 13 R CB -1.520 28.765 30.300 -0.026 0.000 0.874 13 R HN 0.087 nan 8.270 nan 0.000 0.451 14 T N 1.191 115.777 114.554 0.054 0.000 2.812 14 T HA 0.105 4.453 4.350 -0.002 0.000 0.264 14 T C 1.830 176.555 174.700 0.041 0.000 1.042 14 T CA 1.378 63.486 62.100 0.014 0.000 1.140 14 T CB -0.204 68.626 68.868 -0.063 0.000 0.870 14 T HN 0.129 nan 8.240 nan 0.000 0.445 15 I N 0.174 120.782 120.570 0.063 0.000 2.163 15 I HA -0.235 3.934 4.170 -0.002 0.000 0.243 15 I C 2.264 178.430 176.117 0.083 0.000 1.085 15 I CA 1.618 62.957 61.300 0.065 0.000 1.347 15 I CB -0.472 37.575 38.000 0.078 0.000 1.044 15 I HN 0.185 nan 8.210 nan 0.000 0.408 16 Y N 1.513 121.817 120.300 0.007 0.000 2.114 16 Y HA -0.341 4.208 4.550 -0.003 0.000 0.282 16 Y C 2.629 178.527 175.900 -0.003 0.000 1.165 16 Y CA 2.249 60.353 58.100 0.006 0.000 1.148 16 Y CB -0.264 38.202 38.460 0.010 0.000 0.972 16 Y HN 0.193 nan 8.280 nan 0.000 0.504 17 E N -0.310 120.032 120.200 0.236 0.000 2.072 17 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 17 E C 2.231 178.854 176.600 0.040 0.000 0.985 17 E CA 1.159 57.647 56.400 0.147 0.000 0.801 17 E CB -0.265 29.484 29.700 0.081 0.000 0.750 17 E HN 0.541 nan 8.360 nan 0.000 0.452 18 L N 0.791 122.024 121.223 0.016 0.000 2.046 18 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 18 L C 2.428 179.276 176.870 -0.035 0.000 1.077 18 L CA 1.380 56.212 54.840 -0.014 0.000 0.747 18 L CB -0.375 41.675 42.059 -0.016 0.000 0.896 18 L HN 0.181 nan 8.230 nan 0.000 0.432 19 E N -0.069 120.095 120.200 -0.061 0.000 2.058 19 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 19 E C 2.090 178.621 176.600 -0.115 0.000 0.997 19 E CA 1.195 57.533 56.400 -0.103 0.000 0.801 19 E CB -0.095 29.504 29.700 -0.168 0.000 0.746 19 E HN 0.471 nan 8.360 nan 0.000 0.450 20 E N 0.597 120.715 120.200 -0.135 0.000 2.171 20 E HA -0.223 4.126 4.350 -0.002 0.000 0.197 20 E C 1.531 178.110 176.600 -0.035 0.000 0.997 20 E CA 1.024 57.376 56.400 -0.081 0.000 0.810 20 E CB -0.001 29.697 29.700 -0.005 0.000 0.738 20 E HN 0.303 nan 8.360 nan 0.000 0.467 21 E N -0.980 119.203 120.200 -0.029 0.000 2.502 21 E HA 0.031 4.380 4.350 -0.002 0.000 0.194 21 E C 0.879 177.460 176.600 -0.031 0.000 1.062 21 E CA 0.280 56.665 56.400 -0.024 0.000 0.867 21 E CB 0.417 30.103 29.700 -0.024 0.000 0.888 21 E HN 0.362 nan 8.360 nan 0.000 0.510 22 G N 1.105 109.882 108.800 -0.038 0.000 2.160 22 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.251 22 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.251 22 G C 0.212 175.092 174.900 -0.033 0.000 1.008 22 G CA 0.221 45.298 45.100 -0.037 0.000 0.724 22 G HN 0.173 nan 8.290 nan 0.000 0.514 23 V N 1.674 121.569 119.914 -0.033 0.000 2.509 23 V HA 0.574 4.692 4.120 -0.002 0.000 0.284 23 V C 1.222 177.300 176.094 -0.026 0.000 1.047 23 V CA 0.048 62.331 62.300 -0.028 0.000 0.952 23 V CB 1.499 33.306 31.823 -0.027 0.000 0.988 23 V HN 0.656 nan 8.190 nan 0.000 0.469 24 T N 3.923 118.464 114.554 -0.021 0.000 2.853 24 T HA 0.198 4.546 4.350 -0.002 0.000 0.298 24 T C -2.245 172.446 174.700 -0.015 0.000 0.978 24 T CA -1.262 60.828 62.100 -0.017 0.000 1.152 24 T CB 0.717 69.578 68.868 -0.013 0.000 0.914 24 T HN 0.535 nan 8.240 nan 0.000 0.539 25 P HA 0.283 nan 4.420 nan 0.000 0.237 25 P C -0.186 177.114 177.300 0.000 0.000 1.788 25 P CA -0.386 62.710 63.100 -0.006 0.000 1.061 25 P CB -0.193 31.506 31.700 -0.000 0.000 1.967 26 L N 1.873 123.094 121.223 -0.004 0.000 2.452 26 L HA 0.230 4.568 4.340 -0.002 0.000 0.267 26 L C 2.220 179.091 176.870 0.002 0.000 1.188 26 L CA -0.507 54.334 54.840 0.000 0.000 0.821 26 L CB 0.485 42.542 42.059 -0.003 0.000 1.102 26 L HN 0.143 nan 8.230 nan 0.000 0.470 27 R N 1.590 122.097 120.500 0.011 0.000 2.105 27 R HA -0.174 4.164 4.340 -0.002 0.000 0.239 27 R C 2.054 178.355 176.300 0.001 0.000 1.135 27 R CA 1.530 57.640 56.100 0.017 0.000 0.967 27 R CB -0.373 29.946 30.300 0.033 0.000 0.861 27 R HN 0.859 nan 8.270 nan 0.000 0.442 28 A N 0.935 123.754 122.820 -0.002 0.000 1.969 28 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 28 A C 1.991 179.563 177.584 -0.021 0.000 1.169 28 A CA 0.932 52.964 52.037 -0.009 0.000 0.635 28 A CB -0.213 18.783 19.000 -0.006 0.000 0.810 28 A HN 0.097 nan 8.150 nan 0.000 0.445 29 R N -0.361 120.125 120.500 -0.023 0.000 2.075 29 R HA -0.019 4.320 4.340 -0.002 0.000 0.232 29 R C 2.001 178.271 176.300 -0.050 0.000 1.126 29 R CA 1.351 57.432 56.100 -0.031 0.000 0.963 29 R CB -0.700 29.584 30.300 -0.026 0.000 0.858 29 R HN 0.638 nan 8.270 nan 0.000 0.435 30 I N 0.719 121.253 120.570 -0.060 0.000 2.127 30 I HA -0.295 3.874 4.170 -0.002 0.000 0.241 30 I C 2.634 178.664 176.117 -0.146 0.000 1.075 30 I CA 1.495 62.727 61.300 -0.114 0.000 1.334 30 I CB -0.551 37.379 38.000 -0.117 0.000 1.040 30 I HN 0.102 nan 8.210 nan 0.000 0.405 31 A N 0.260 123.022 122.820 -0.097 0.000 1.892 31 A HA -0.316 4.002 4.320 -0.002 0.000 0.218 31 A C 2.339 179.886 177.584 -0.063 0.000 1.188 31 A CA 2.283 54.276 52.037 -0.074 0.000 0.631 31 A CB -0.811 18.174 19.000 -0.026 0.000 0.822 31 A HN 0.530 nan 8.150 nan 0.000 0.447 32 E N -0.912 119.258 120.200 -0.049 0.000 2.051 32 E HA -0.251 4.098 4.350 -0.002 0.000 0.192 32 E C 2.298 178.871 176.600 -0.045 0.000 0.991 32 E CA 1.361 57.738 56.400 -0.038 0.000 0.799 32 E CB -0.082 29.599 29.700 -0.031 0.000 0.748 32 E HN 0.481 nan 8.360 nan 0.000 0.449 33 R N 0.121 120.586 120.500 -0.058 0.000 2.092 33 R HA -0.023 4.316 4.340 -0.002 0.000 0.231 33 R C 2.171 178.435 176.300 -0.060 0.000 1.119 33 R CA 0.993 57.060 56.100 -0.055 0.000 0.970 33 R CB -0.082 30.183 30.300 -0.059 0.000 0.864 33 R HN 0.223 nan 8.270 nan 0.000 0.440 34 L N 0.404 121.570 121.223 -0.096 0.000 2.558 34 L HA 0.125 4.463 4.340 -0.002 0.000 0.225 34 L C -0.136 176.703 176.870 -0.052 0.000 1.128 34 L CA 0.279 55.061 54.840 -0.096 0.000 0.868 34 L CB -0.149 41.790 42.059 -0.199 0.000 1.006 34 L HN 0.266 nan 8.230 nan 0.000 0.454 35 E N 0.476 120.651 120.200 -0.041 0.000 2.320 35 E HA -0.189 4.160 4.350 -0.002 0.000 0.234 35 E C -0.347 176.247 176.600 -0.011 0.000 1.183 35 E CA 0.116 56.505 56.400 -0.020 0.000 0.713 35 E CB -0.896 28.799 29.700 -0.008 0.000 1.226 35 E HN 0.416 nan 8.360 nan 0.000 0.382 36 Q N -0.164 119.625 119.800 -0.018 0.000 2.399 36 Q HA 0.455 4.793 4.340 -0.002 0.000 0.276 36 Q C 0.178 176.183 176.000 0.010 0.000 1.098 36 Q CA -0.482 55.325 55.803 0.007 0.000 0.827 36 Q CB 1.942 30.694 28.738 0.024 0.000 1.386 36 Q HN 0.249 nan 8.270 nan 0.000 0.443 37 S N -0.843 114.872 115.700 0.025 0.000 2.585 37 S HA 0.275 4.744 4.470 -0.002 0.000 0.273 37 S C 1.249 175.867 174.600 0.030 0.000 1.339 37 S CA 0.020 58.234 58.200 0.022 0.000 1.028 37 S CB 0.977 64.191 63.200 0.024 0.000 0.906 37 S HN 0.766 nan 8.310 nan 0.000 0.528 38 G N 2.247 111.060 108.800 0.022 0.000 2.514 38 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.217 38 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.217 38 G C -0.990 173.933 174.900 0.038 0.000 1.198 38 G CA 0.977 46.093 45.100 0.027 0.000 0.780 38 G HN 0.673 nan 8.290 nan 0.000 0.565 39 P HA -0.072 nan 4.420 nan 0.000 0.216 39 P C 2.136 179.461 177.300 0.041 0.000 1.153 39 P CA 2.015 65.133 63.100 0.030 0.000 0.858 39 P CB -0.296 31.417 31.700 0.022 0.000 0.789 40 T N -0.805 113.779 114.554 0.050 0.000 2.684 40 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 40 T C 1.843 176.614 174.700 0.120 0.000 1.036 40 T CA 1.376 63.518 62.100 0.070 0.000 1.148 40 T CB -1.118 67.796 68.868 0.076 0.000 0.863 40 T HN -0.108 nan 8.240 nan 0.000 0.436 41 V N 1.157 121.163 119.914 0.154 0.000 2.343 41 V HA -0.182 3.936 4.120 -0.002 0.000 0.247 41 V C 2.732 178.932 176.094 0.177 0.000 1.051 41 V CA 1.980 64.435 62.300 0.258 0.000 1.036 41 V CB -0.832 31.086 31.823 0.159 0.000 0.654 41 V HN 0.485 nan 8.190 nan 0.000 0.451 42 S N -1.160 114.598 115.700 0.095 0.000 2.370 42 S HA -0.269 4.199 4.470 -0.002 0.000 0.226 42 S C 2.064 176.684 174.600 0.033 0.000 1.033 42 S CA 1.800 60.036 58.200 0.059 0.000 1.011 42 S CB -0.237 62.986 63.200 0.039 0.000 0.852 42 S HN 0.656 nan 8.310 nan 0.000 0.457 43 Q N -0.274 119.540 119.800 0.023 0.000 2.061 43 Q HA -0.111 4.228 4.340 -0.002 0.000 0.204 43 Q C 2.306 178.280 176.000 -0.043 0.000 0.984 43 Q CA 1.904 57.704 55.803 -0.005 0.000 0.846 43 Q CB -0.655 28.081 28.738 -0.005 0.000 0.902 43 Q HN 0.537 nan 8.270 nan 0.000 0.421 44 T N 0.773 115.283 114.554 -0.074 0.000 2.821 44 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 44 T C 2.067 176.652 174.700 -0.190 0.000 1.046 44 T CA 1.070 63.029 62.100 -0.236 0.000 1.139 44 T CB -0.155 68.359 68.868 -0.591 0.000 0.871 44 T HN 0.041 nan 8.240 nan 0.000 0.454 45 V N 1.768 121.651 119.914 -0.051 0.000 2.407 45 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 45 V C 2.867 178.952 176.094 -0.015 0.000 1.055 45 V CA 1.665 63.967 62.300 0.005 0.000 1.049 45 V CB -1.196 30.672 31.823 0.074 0.000 0.662 45 V HN 0.523 nan 8.190 nan 0.000 0.455 46 A N 0.172 122.981 122.820 -0.017 0.000 1.902 46 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 46 A C 2.370 179.937 177.584 -0.029 0.000 1.181 46 A CA 1.968 53.995 52.037 -0.017 0.000 0.623 46 A CB -0.470 18.522 19.000 -0.012 0.000 0.818 46 A HN 0.539 nan 8.150 nan 0.000 0.443 47 R N -0.987 119.482 120.500 -0.052 0.000 2.073 47 R HA -0.062 4.277 4.340 -0.002 0.000 0.234 47 R C 2.291 178.559 176.300 -0.053 0.000 1.134 47 R CA 1.784 57.849 56.100 -0.058 0.000 0.952 47 R CB -0.445 29.805 30.300 -0.083 0.000 0.850 47 R HN 0.535 nan 8.270 nan 0.000 0.433 48 M N 0.479 120.039 119.600 -0.067 0.000 2.149 48 M HA -0.185 4.293 4.480 -0.002 0.000 0.261 48 M C 1.900 178.191 176.300 -0.015 0.000 1.064 48 M CA 1.684 56.959 55.300 -0.043 0.000 1.102 48 M CB -0.216 32.359 32.600 -0.042 0.000 1.369 48 M HN 0.181 nan 8.290 nan 0.000 0.408 49 E N 0.066 120.260 120.200 -0.010 0.000 2.072 49 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 49 E C 2.091 178.689 176.600 -0.004 0.000 0.985 49 E CA 0.997 57.396 56.400 -0.001 0.000 0.801 49 E CB -0.103 29.598 29.700 0.002 0.000 0.750 49 E HN 0.487 nan 8.360 nan 0.000 0.452 50 R N 0.863 121.357 120.500 -0.010 0.000 2.105 50 R HA -0.137 4.201 4.340 -0.002 0.000 0.239 50 R C 1.441 177.736 176.300 -0.009 0.000 1.135 50 R CA 1.376 57.470 56.100 -0.010 0.000 0.967 50 R CB -0.166 30.126 30.300 -0.014 0.000 0.861 50 R HN 0.127 nan 8.270 nan 0.000 0.442 51 D N -0.876 119.517 120.400 -0.012 0.000 2.363 51 D HA 0.036 4.675 4.640 -0.002 0.000 0.220 51 D C 1.016 177.315 176.300 -0.001 0.000 0.994 51 D CA 1.056 55.050 54.000 -0.009 0.000 0.890 51 D CB 0.211 41.002 40.800 -0.015 0.000 0.906 51 D HN 0.453 nan 8.370 nan 0.000 0.530 52 G N 0.273 109.074 108.800 0.002 0.000 2.137 52 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.237 52 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.237 52 G C 0.860 175.767 174.900 0.013 0.000 1.002 52 G CA 0.405 45.510 45.100 0.007 0.000 0.702 52 G HN 0.411 nan 8.290 nan 0.000 0.515 53 L N -1.434 119.797 121.223 0.014 0.000 2.515 53 L HA 0.551 4.890 4.340 -0.002 0.000 0.223 53 L C 1.036 177.926 176.870 0.033 0.000 1.079 53 L CA 0.253 55.108 54.840 0.025 0.000 0.857 53 L CB 0.674 42.748 42.059 0.025 0.000 1.050 53 L HN 0.218 nan 8.230 nan 0.000 0.476 54 V N 0.059 119.989 119.914 0.027 0.000 3.147 54 V HA 0.552 4.671 4.120 -0.002 0.000 0.306 54 V C -1.325 174.783 176.094 0.023 0.000 1.209 54 V CA -0.781 61.538 62.300 0.032 0.000 1.023 54 V CB 2.889 34.739 31.823 0.045 0.000 1.059 54 V HN -0.141 nan 8.190 nan 0.000 0.435 55 V N 2.920 122.848 119.914 0.023 0.000 2.680 55 V HA 0.802 4.921 4.120 -0.002 0.000 0.309 55 V C -0.770 175.336 176.094 0.020 0.000 1.052 55 V CA -0.673 61.638 62.300 0.018 0.000 0.908 55 V CB 1.773 33.605 31.823 0.014 0.000 1.001 55 V HN 0.595 nan 8.190 nan 0.000 0.431 56 V N 4.428 124.352 119.914 0.018 0.000 2.385 56 V HA 0.706 4.824 4.120 -0.002 0.000 0.269 56 V C 1.038 177.140 176.094 0.013 0.000 1.043 56 V CA 0.413 62.723 62.300 0.018 0.000 0.906 56 V CB 0.599 32.434 31.823 0.019 0.000 0.995 56 V HN 1.344 nan 8.190 nan 0.000 0.467 57 A N 4.173 127.000 122.820 0.012 0.000 2.296 57 A HA 0.451 4.769 4.320 -0.002 0.000 0.264 57 A C 1.577 179.165 177.584 0.007 0.000 1.097 57 A CA 0.304 52.346 52.037 0.008 0.000 0.811 57 A CB 0.323 19.327 19.000 0.007 0.000 1.072 57 A HN 1.078 nan 8.150 nan 0.000 0.495 58 S N -0.081 115.622 115.700 0.005 0.000 2.423 58 S HA -0.151 4.317 4.470 -0.002 0.000 0.231 58 S C 0.953 175.555 174.600 0.004 0.000 1.014 58 S CA 1.287 59.490 58.200 0.005 0.000 0.965 58 S CB -0.442 62.760 63.200 0.004 0.000 0.785 58 S HN 0.838 nan 8.310 nan 0.000 0.495 59 D N 1.053 121.455 120.400 0.004 0.000 2.338 59 D HA -0.028 4.610 4.640 -0.002 0.000 0.239 59 D C 0.687 176.989 176.300 0.004 0.000 1.095 59 D CA -0.008 53.994 54.000 0.003 0.000 0.888 59 D CB -0.409 40.392 40.800 0.001 0.000 0.899 59 D HN 0.155 nan 8.370 nan 0.000 0.525 60 R N -0.852 119.652 120.500 0.006 0.000 3.977 60 R HA -0.164 4.175 4.340 -0.002 0.000 0.428 60 R C 0.244 176.551 176.300 0.011 0.000 1.079 60 R CA 1.034 57.140 56.100 0.009 0.000 1.269 60 R CB -3.227 27.078 30.300 0.008 0.000 1.856 60 R HN 0.570 nan 8.270 nan 0.000 0.551 61 S N 0.719 116.424 115.700 0.008 0.000 2.592 61 S HA 0.562 5.031 4.470 -0.002 0.000 0.271 61 S C 0.751 175.360 174.600 0.015 0.000 1.326 61 S CA -0.855 57.351 58.200 0.009 0.000 1.024 61 S CB 1.499 64.701 63.200 0.003 0.000 0.921 61 S HN 0.258 nan 8.310 nan 0.000 0.527 62 L N 1.979 123.214 121.223 0.020 0.000 2.265 62 L HA 0.402 4.740 4.340 -0.002 0.000 0.288 62 L C 0.446 177.330 176.870 0.024 0.000 1.058 62 L CA -0.303 54.554 54.840 0.029 0.000 0.809 62 L CB 0.724 42.811 42.059 0.048 0.000 1.179 62 L HN 0.723 nan 8.230 nan 0.000 0.429 63 Q N 3.915 123.728 119.800 0.022 0.000 2.368 63 Q HA 0.425 4.763 4.340 -0.002 0.000 0.256 63 Q C -0.582 175.433 176.000 0.026 0.000 0.980 63 Q CA -0.423 55.391 55.803 0.017 0.000 0.887 63 Q CB 1.831 30.576 28.738 0.012 0.000 1.221 63 Q HN 0.585 nan 8.270 nan 0.000 0.458 64 M N 2.166 121.784 119.600 0.031 0.000 2.239 64 M HA 0.062 4.541 4.480 -0.002 0.000 0.348 64 M C 0.793 177.114 176.300 0.034 0.000 1.239 64 M CA 0.123 55.448 55.300 0.042 0.000 1.114 64 M CB 0.412 33.047 32.600 0.058 0.000 1.641 64 M HN 0.591 nan 8.290 nan 0.000 0.453 65 T N 0.484 115.058 114.554 0.033 0.000 2.802 65 T HA 0.157 4.505 4.350 -0.002 0.000 0.305 65 T C -2.006 172.713 174.700 0.033 0.000 1.053 65 T CA -1.416 60.701 62.100 0.028 0.000 1.058 65 T CB 0.288 69.170 68.868 0.024 0.000 0.988 65 T HN 0.407 nan 8.240 nan 0.000 0.539 66 P HA -0.122 nan 4.420 nan 0.000 0.216 66 P C 1.721 179.042 177.300 0.036 0.000 1.154 66 P CA 1.402 64.521 63.100 0.031 0.000 0.865 66 P CB -0.269 31.445 31.700 0.024 0.000 0.789 67 T N -1.312 113.261 114.554 0.031 0.000 2.708 67 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 67 T C 1.982 176.706 174.700 0.041 0.000 1.037 67 T CA 1.794 63.913 62.100 0.032 0.000 1.146 67 T CB -1.335 67.547 68.868 0.024 0.000 0.865 67 T HN 0.187 nan 8.240 nan 0.000 0.435 68 G N 1.219 110.045 108.800 0.044 0.000 2.476 68 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.218 68 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.218 68 G C 1.583 176.529 174.900 0.076 0.000 1.164 68 G CA 1.059 46.193 45.100 0.056 0.000 0.768 68 G HN 0.427 nan 8.290 nan 0.000 0.560 69 R N -0.286 120.262 120.500 0.079 0.000 2.075 69 R HA -0.057 4.282 4.340 -0.002 0.000 0.232 69 R C 2.713 179.080 176.300 0.111 0.000 1.126 69 R CA 1.821 57.987 56.100 0.110 0.000 0.963 69 R CB -0.513 29.840 30.300 0.089 0.000 0.858 69 R HN 0.334 nan 8.270 nan 0.000 0.435 70 T N 1.773 116.372 114.554 0.075 0.000 2.684 70 T HA -0.177 4.171 4.350 -0.002 0.000 0.267 70 T C 1.600 176.330 174.700 0.049 0.000 1.036 70 T CA 1.365 63.501 62.100 0.060 0.000 1.148 70 T CB -0.277 68.617 68.868 0.044 0.000 0.863 70 T HN 0.138 nan 8.240 nan 0.000 0.436 71 L N 1.554 122.807 121.223 0.049 0.000 2.017 71 L HA 0.123 4.461 4.340 -0.002 0.000 0.208 71 L C 2.636 179.527 176.870 0.035 0.000 1.073 71 L CA 1.891 56.756 54.840 0.041 0.000 0.745 71 L CB -1.371 40.716 42.059 0.047 0.000 0.894 71 L HN 0.234 nan 8.230 nan 0.000 0.432 72 A N -1.406 121.450 122.820 0.060 0.000 1.883 72 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 72 A C 2.256 179.778 177.584 -0.103 0.000 1.186 72 A CA 2.543 54.608 52.037 0.046 0.000 0.624 72 A CB -1.310 17.800 19.000 0.184 0.000 0.822 72 A HN 0.526 nan 8.150 nan 0.000 0.444 73 T N 0.369 114.895 114.554 -0.046 0.000 2.684 73 T HA -0.077 4.272 4.350 -0.002 0.000 0.267 73 T C 2.217 176.838 174.700 -0.133 0.000 1.036 73 T CA 1.840 63.858 62.100 -0.137 0.000 1.148 73 T CB -0.544 68.361 68.868 0.060 0.000 0.863 73 T HN 0.637 nan 8.240 nan 0.000 0.436 74 A N 0.932 123.721 122.820 -0.052 0.000 1.902 74 A HA -0.049 4.269 4.320 -0.002 0.000 0.217 74 A C 2.612 180.167 177.584 -0.049 0.000 1.181 74 A CA 1.397 53.414 52.037 -0.034 0.000 0.623 74 A CB -1.045 17.953 19.000 -0.003 0.000 0.818 74 A HN 0.355 nan 8.150 nan 0.000 0.443 75 V N -0.665 119.214 119.914 -0.059 0.000 2.295 75 V HA -0.300 3.818 4.120 -0.002 0.000 0.246 75 V C 2.571 178.609 176.094 -0.093 0.000 1.049 75 V CA 2.400 64.662 62.300 -0.064 0.000 1.024 75 V CB -0.660 31.134 31.823 -0.048 0.000 0.648 75 V HN 0.642 nan 8.190 nan 0.000 0.447 76 M N -0.020 119.461 119.600 -0.198 0.000 2.159 76 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 76 M C 2.191 178.449 176.300 -0.070 0.000 1.063 76 M CA 1.789 56.960 55.300 -0.214 0.000 1.110 76 M CB -0.713 31.543 32.600 -0.573 0.000 1.374 76 M HN 0.190 nan 8.290 nan 0.000 0.411 77 R N -0.175 120.275 120.500 -0.084 0.000 2.083 77 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 77 R C 2.070 178.374 176.300 0.007 0.000 1.137 77 R CA 1.983 58.068 56.100 -0.026 0.000 0.951 77 R CB -0.169 30.117 30.300 -0.024 0.000 0.851 77 R HN 0.367 nan 8.270 nan 0.000 0.434 78 K N -1.115 119.291 120.400 0.009 0.000 2.057 78 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 78 K C 2.120 178.747 176.600 0.044 0.000 1.049 78 K CA 1.800 58.102 56.287 0.027 0.000 0.931 78 K CB -0.384 32.128 32.500 0.020 0.000 0.714 78 K HN 0.334 nan 8.250 nan 0.000 0.440 79 H N 1.161 120.203 119.070 -0.048 0.000 2.290 79 H HA -0.062 4.493 4.556 -0.002 0.000 0.298 79 H C 1.921 177.245 175.328 -0.006 0.000 1.087 79 H CA 1.893 57.917 56.048 -0.041 0.000 1.291 79 H CB 0.212 29.940 29.762 -0.057 0.000 1.369 79 H HN 0.044 nan 8.280 nan 0.000 0.492 80 R N -0.346 120.179 120.500 0.041 0.000 2.090 80 R HA -0.025 4.314 4.340 -0.002 0.000 0.228 80 R C 2.571 178.841 176.300 -0.049 0.000 1.110 80 R CA 1.231 57.331 56.100 -0.001 0.000 0.973 80 R CB -0.139 30.206 30.300 0.074 0.000 0.869 80 R HN 0.339 nan 8.270 nan 0.000 0.440 81 L N 0.227 121.435 121.223 -0.026 0.000 2.093 81 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 81 L C 2.684 179.533 176.870 -0.035 0.000 1.085 81 L CA 1.107 55.934 54.840 -0.022 0.000 0.755 81 L CB -0.583 41.479 42.059 0.005 0.000 0.904 81 L HN 0.229 nan 8.230 nan 0.000 0.435 82 A N 0.078 122.872 122.820 -0.043 0.000 1.883 82 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 82 A C 2.165 179.624 177.584 -0.207 0.000 1.186 82 A CA 1.803 53.800 52.037 -0.067 0.000 0.624 82 A CB -0.478 18.497 19.000 -0.041 0.000 0.822 82 A HN 0.454 nan 8.150 nan 0.000 0.444 83 E N -0.677 119.377 120.200 -0.244 0.000 2.085 83 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 83 E C 2.364 178.847 176.600 -0.195 0.000 0.994 83 E CA 0.992 57.254 56.400 -0.230 0.000 0.801 83 E CB -0.175 29.419 29.700 -0.175 0.000 0.743 83 E HN 0.443 nan 8.360 nan 0.000 0.453 84 R N 0.444 120.856 120.500 -0.147 0.000 2.073 84 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 84 R C 2.533 178.775 176.300 -0.096 0.000 1.134 84 R CA 0.746 56.775 56.100 -0.119 0.000 0.952 84 R CB -0.723 29.529 30.300 -0.080 0.000 0.850 84 R HN 0.178 nan 8.270 nan 0.000 0.433 85 L N 1.443 122.623 121.223 -0.072 0.000 2.013 85 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 85 L C 2.136 178.958 176.870 -0.080 0.000 1.073 85 L CA 1.695 56.511 54.840 -0.040 0.000 0.753 85 L CB -0.656 41.417 42.059 0.024 0.000 0.890 85 L HN 0.109 nan 8.230 nan 0.000 0.432 86 L N -1.325 119.799 121.223 -0.165 0.000 2.141 86 L HA -0.177 4.161 4.340 -0.002 0.000 0.209 86 L C 2.499 179.283 176.870 -0.143 0.000 1.094 86 L CA 1.737 56.448 54.840 -0.214 0.000 0.763 86 L CB -0.668 41.178 42.059 -0.356 0.000 0.908 86 L HN 0.464 nan 8.230 nan 0.000 0.437 87 T N -1.512 112.957 114.554 -0.141 0.000 2.866 87 T HA -0.100 4.249 4.350 -0.002 0.000 0.250 87 T C 1.447 176.093 174.700 -0.090 0.000 1.033 87 T CA 1.104 63.130 62.100 -0.123 0.000 1.145 87 T CB 0.035 68.797 68.868 -0.175 0.000 0.866 87 T HN 0.206 nan 8.240 nan 0.000 0.434 88 D N 0.404 120.753 120.400 -0.084 0.000 2.183 88 D HA 0.141 4.780 4.640 -0.002 0.000 0.203 88 D C 1.852 178.128 176.300 -0.040 0.000 0.969 88 D CA 0.857 54.821 54.000 -0.060 0.000 0.842 88 D CB 0.160 40.927 40.800 -0.055 0.000 0.957 88 D HN 0.457 nan 8.370 nan 0.000 0.484 89 I N -0.512 120.038 120.570 -0.034 0.000 3.366 89 I HA 0.063 4.232 4.170 -0.002 0.000 0.267 89 I C 1.988 178.099 176.117 -0.010 0.000 1.149 89 I CA 0.073 61.364 61.300 -0.015 0.000 1.436 89 I CB 0.540 38.540 38.000 -0.001 0.000 1.379 89 I HN -0.187 nan 8.210 nan 0.000 0.460 90 I N 0.876 121.438 120.570 -0.014 0.000 2.439 90 I HA -0.035 4.133 4.170 -0.002 0.000 0.251 90 I C 1.494 177.601 176.117 -0.018 0.000 1.139 90 I CA 1.026 62.323 61.300 -0.005 0.000 1.438 90 I CB -0.562 37.439 38.000 0.001 0.000 1.085 90 I HN 0.477 nan 8.210 nan 0.000 0.427 91 G N 2.240 111.019 108.800 -0.036 0.000 2.221 91 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.265 91 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.265 91 G C 0.048 174.928 174.900 -0.032 0.000 1.041 91 G CA -0.007 45.073 45.100 -0.034 0.000 0.807 91 G HN 0.268 nan 8.290 nan 0.000 0.502 92 L N 1.018 122.212 121.223 -0.049 0.000 2.455 92 L HA 0.474 4.813 4.340 -0.002 0.000 0.272 92 L C 0.791 177.643 176.870 -0.030 0.000 1.174 92 L CA -0.408 54.405 54.840 -0.045 0.000 0.869 92 L CB 0.654 42.661 42.059 -0.087 0.000 1.130 92 L HN 0.367 nan 8.230 nan 0.000 0.474 93 D N 3.852 124.245 120.400 -0.012 0.000 2.658 93 D HA -0.219 4.420 4.640 -0.002 0.000 0.230 93 D C 1.170 177.482 176.300 0.020 0.000 1.118 93 D CA 0.427 54.429 54.000 0.004 0.000 0.848 93 D CB 0.401 41.206 40.800 0.008 0.000 1.160 93 D HN 0.622 nan 8.370 nan 0.000 0.497 94 I N 3.737 124.329 120.570 0.037 0.000 2.530 94 I HA -0.230 3.939 4.170 -0.002 0.000 0.257 94 I C 1.478 177.689 176.117 0.157 0.000 1.179 94 I CA 1.104 62.460 61.300 0.094 0.000 1.440 94 I CB -0.324 37.729 38.000 0.088 0.000 1.087 94 I HN 0.428 nan 8.210 nan 0.000 0.440 95 N N 0.531 119.283 118.700 0.086 0.000 2.512 95 N HA -0.079 4.659 4.740 -0.002 0.000 0.183 95 N C 1.294 176.830 175.510 0.045 0.000 1.073 95 N CA 0.745 53.830 53.050 0.058 0.000 0.911 95 N CB 0.003 38.509 38.487 0.031 0.000 0.964 95 N HN 0.527 nan 8.380 nan 0.000 0.447 96 K N -0.144 120.283 120.400 0.046 0.000 2.373 96 K HA 0.195 4.513 4.320 -0.002 0.000 0.200 96 K C 1.592 178.194 176.600 0.004 0.000 1.054 96 K CA -0.033 56.264 56.287 0.017 0.000 1.065 96 K CB 0.845 33.344 32.500 -0.002 0.000 0.886 96 K HN -0.120 nan 8.250 nan 0.000 0.546 97 V N 0.982 120.933 119.914 0.061 0.000 2.307 97 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 97 V C 2.245 178.363 176.094 0.039 0.000 1.045 97 V CA 2.106 64.423 62.300 0.028 0.000 1.024 97 V CB -0.463 31.430 31.823 0.116 0.000 0.651 97 V HN 0.375 nan 8.190 nan 0.000 0.449 98 H N 0.463 119.574 119.070 0.068 0.000 2.321 98 H HA -0.172 4.382 4.556 -0.002 0.000 0.300 98 H C 2.023 177.362 175.328 0.019 0.000 1.087 98 H CA 2.229 58.289 56.048 0.019 0.000 1.319 98 H CB -0.175 29.479 29.762 -0.179 0.000 1.379 98 H HN 0.386 nan 8.280 nan 0.000 0.501 99 D N -0.196 120.144 120.400 -0.100 0.000 2.144 99 D HA -0.124 4.515 4.640 -0.002 0.000 0.200 99 D C 2.155 178.386 176.300 -0.115 0.000 0.978 99 D CA 1.214 55.145 54.000 -0.116 0.000 0.833 99 D CB -0.260 40.531 40.800 -0.014 0.000 0.961 99 D HN 0.499 nan 8.370 nan 0.000 0.470 100 E N 0.861 120.971 120.200 -0.151 0.000 2.051 100 E HA -0.103 4.245 4.350 -0.002 0.000 0.192 100 E C 1.928 178.317 176.600 -0.353 0.000 0.991 100 E CA 1.409 57.660 56.400 -0.250 0.000 0.799 100 E CB -0.235 29.216 29.700 -0.415 0.000 0.748 100 E HN 0.160 nan 8.360 nan 0.000 0.449 101 A N -0.317 122.266 122.820 -0.395 0.000 1.969 101 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 101 A C 2.461 180.005 177.584 -0.067 0.000 1.169 101 A CA 1.312 53.126 52.037 -0.371 0.000 0.635 101 A CB -0.900 17.705 19.000 -0.659 0.000 0.810 101 A HN 0.502 nan 8.150 nan 0.000 0.445 102 C N -0.864 118.418 119.300 -0.029 0.000 2.411 102 C HA -0.080 4.378 4.460 -0.002 0.000 0.279 102 C C 2.869 177.924 174.990 0.109 0.000 1.288 102 C CA 1.128 60.173 59.018 0.046 0.000 1.764 102 C CB -1.279 26.411 27.740 -0.084 0.000 1.974 102 C HN 0.590 nan 8.230 nan 0.000 0.498 103 R N -1.276 119.327 120.500 0.171 0.000 2.080 103 R HA -0.059 4.279 4.340 -0.002 0.000 0.222 103 R C 2.015 178.523 176.300 0.346 0.000 1.107 103 R CA 1.218 57.499 56.100 0.301 0.000 0.980 103 R CB -0.331 30.159 30.300 0.315 0.000 0.879 103 R HN 0.498 nan 8.270 nan 0.000 0.439 104 W N 2.415 123.710 121.300 -0.010 0.000 2.425 104 W HA -0.106 4.552 4.660 -0.003 0.000 0.277 104 W C 1.998 178.482 176.519 -0.058 0.000 1.231 104 W CA 0.982 58.313 57.345 -0.023 0.000 1.248 104 W CB -0.474 28.960 29.460 -0.043 0.000 1.117 104 W HN 0.298 nan 8.180 nan 0.000 0.568 105 E N -0.932 119.323 120.200 0.092 0.000 2.265 105 E HA -0.230 4.119 4.350 -0.002 0.000 0.196 105 E C 1.375 177.879 176.600 -0.160 0.000 0.996 105 E CA 1.475 57.837 56.400 -0.063 0.000 0.832 105 E CB -0.768 28.862 29.700 -0.116 0.000 0.756 105 E HN 0.335 nan 8.360 nan 0.000 0.491 106 H N 0.445 119.577 119.070 0.103 0.000 2.548 106 H HA 0.051 4.607 4.556 -0.000 0.000 0.268 106 H C 1.980 177.324 175.328 0.027 0.000 0.975 106 H CA 1.405 57.488 56.048 0.058 0.000 1.195 106 H CB 0.954 30.748 29.762 0.053 0.000 1.397 106 H HN 0.347 nan 8.280 nan 0.000 0.572 107 V N -3.158 116.813 119.914 0.096 0.000 3.502 107 V HA 0.240 4.358 4.120 -0.002 0.000 0.288 107 V C 0.840 176.923 176.094 -0.019 0.000 1.461 107 V CA -0.245 62.066 62.300 0.018 0.000 1.029 107 V CB 0.259 32.057 31.823 -0.043 0.000 0.843 107 V HN 0.012 nan 8.190 nan 0.000 0.438 108 M N 3.459 123.062 119.600 0.006 0.000 2.188 108 M HA 0.420 4.898 4.480 -0.002 0.000 0.354 108 M C 0.568 176.872 176.300 0.007 0.000 1.342 108 M CA 0.176 55.478 55.300 0.003 0.000 1.117 108 M CB 1.070 33.699 32.600 0.048 0.000 1.670 108 M HN 0.641 nan 8.290 nan 0.000 0.466 109 S N 2.923 118.621 115.700 -0.003 0.000 2.617 109 S HA 0.180 4.649 4.470 -0.002 0.000 0.269 109 S C 0.472 175.076 174.600 0.007 0.000 1.292 109 S CA -0.760 57.441 58.200 0.001 0.000 1.010 109 S CB 0.892 64.088 63.200 -0.006 0.000 0.944 109 S HN 0.750 nan 8.310 nan 0.000 0.536 110 D N 1.373 121.778 120.400 0.008 0.000 2.158 110 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 110 D C 1.710 178.014 176.300 0.007 0.000 0.995 110 D CA 1.721 55.726 54.000 0.009 0.000 0.846 110 D CB -0.382 40.423 40.800 0.008 0.000 0.941 110 D HN 0.774 nan 8.370 nan 0.000 0.456 111 E N 0.215 120.418 120.200 0.004 0.000 2.077 111 E HA -0.090 4.258 4.350 -0.002 0.000 0.193 111 E C 2.297 178.899 176.600 0.004 0.000 0.989 111 E CA 0.350 56.752 56.400 0.003 0.000 0.800 111 E CB -0.282 29.418 29.700 -0.000 0.000 0.746 111 E HN 0.086 nan 8.360 nan 0.000 0.452 112 V N 1.419 121.336 119.914 0.004 0.000 2.407 112 V HA -0.267 3.851 4.120 -0.002 0.000 0.248 112 V C 2.014 178.117 176.094 0.016 0.000 1.055 112 V CA 1.946 64.251 62.300 0.009 0.000 1.049 112 V CB -0.466 31.361 31.823 0.007 0.000 0.662 112 V HN 0.270 nan 8.190 nan 0.000 0.455 113 E N -0.210 120.000 120.200 0.017 0.000 2.077 113 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 113 E C 2.483 179.091 176.600 0.013 0.000 0.989 113 E CA 1.157 57.568 56.400 0.018 0.000 0.800 113 E CB -0.204 29.505 29.700 0.016 0.000 0.746 113 E HN 0.523 nan 8.360 nan 0.000 0.452 114 R N 0.434 120.940 120.500 0.010 0.000 2.105 114 R HA -0.076 4.263 4.340 -0.002 0.000 0.239 114 R C 2.361 178.666 176.300 0.008 0.000 1.135 114 R CA 0.837 56.942 56.100 0.008 0.000 0.967 114 R CB -0.088 30.216 30.300 0.007 0.000 0.861 114 R HN 0.031 nan 8.270 nan 0.000 0.442 115 R N 0.809 121.314 120.500 0.009 0.000 2.081 115 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 115 R C 2.307 178.614 176.300 0.011 0.000 1.131 115 R CA 1.080 57.185 56.100 0.009 0.000 0.960 115 R CB -0.741 29.565 30.300 0.009 0.000 0.856 115 R HN 0.294 nan 8.270 nan 0.000 0.436 116 L N 0.276 121.507 121.223 0.014 0.000 2.083 116 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 116 L C 2.413 179.288 176.870 0.007 0.000 1.083 116 L CA 0.871 55.720 54.840 0.015 0.000 0.752 116 L CB -0.479 41.592 42.059 0.021 0.000 0.899 116 L HN -0.058 nan 8.230 nan 0.000 0.433 117 V N -0.049 119.869 119.914 0.007 0.000 2.407 117 V HA -0.294 3.824 4.120 -0.002 0.000 0.248 117 V C 2.485 178.581 176.094 0.003 0.000 1.055 117 V CA 1.701 64.004 62.300 0.004 0.000 1.049 117 V CB -0.530 31.297 31.823 0.006 0.000 0.662 117 V HN 0.438 nan 8.190 nan 0.000 0.455 118 K N -0.382 120.021 120.400 0.004 0.000 2.025 118 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 118 K C 2.061 178.662 176.600 0.002 0.000 1.049 118 K CA 1.404 57.693 56.287 0.003 0.000 0.933 118 K CB -0.308 32.195 32.500 0.004 0.000 0.714 118 K HN 0.356 nan 8.250 nan 0.000 0.438 119 V N 1.886 121.802 119.914 0.003 0.000 2.488 119 V HA -0.068 4.050 4.120 -0.002 0.000 0.246 119 V C 1.354 177.447 176.094 -0.001 0.000 1.046 119 V CA 0.694 62.995 62.300 0.002 0.000 1.053 119 V CB -0.271 31.556 31.823 0.006 0.000 0.679 119 V HN 0.169 nan 8.190 nan 0.000 0.458 120 L N 0.344 121.565 121.223 -0.003 0.000 2.452 120 L HA 0.105 4.444 4.340 -0.002 0.000 0.267 120 L C 1.554 178.417 176.870 -0.010 0.000 1.188 120 L CA 0.152 54.986 54.840 -0.010 0.000 0.821 120 L CB 0.332 42.383 42.059 -0.014 0.000 1.102 120 L HN 0.102 nan 8.230 nan 0.000 0.470 121 K N 0.357 120.749 120.400 -0.015 0.000 2.025 121 K HA -0.037 4.281 4.320 -0.002 0.000 0.207 121 K C 0.236 176.828 176.600 -0.013 0.000 1.049 121 K CA 1.122 57.401 56.287 -0.013 0.000 0.933 121 K CB 0.073 32.563 32.500 -0.016 0.000 0.714 121 K HN 0.543 nan 8.250 nan 0.000 0.438 122 D N -0.449 119.941 120.400 -0.017 0.000 2.990 122 D HA 0.108 4.746 4.640 -0.002 0.000 0.227 122 D C -0.767 175.523 176.300 -0.018 0.000 1.249 122 D CA -0.309 53.682 54.000 -0.015 0.000 0.891 122 D CB 2.460 43.251 40.800 -0.016 0.000 1.647 122 D HN -0.072 nan 8.370 nan 0.000 0.530 123 V N 1.072 120.979 119.914 -0.011 0.000 3.006 123 V HA 0.250 4.369 4.120 -0.002 0.000 0.357 123 V C 1.257 177.350 176.094 -0.002 0.000 1.377 123 V CA -0.148 62.146 62.300 -0.009 0.000 1.198 123 V CB 0.314 32.134 31.823 -0.005 0.000 1.216 123 V HN 0.334 nan 8.190 nan 0.000 0.520 124 S N 1.367 117.065 115.700 -0.002 0.000 2.356 124 S HA 0.111 4.580 4.470 -0.002 0.000 0.223 124 S C 0.965 175.571 174.600 0.009 0.000 1.032 124 S CA 1.382 59.585 58.200 0.005 0.000 1.005 124 S CB -0.074 63.127 63.200 0.002 0.000 0.867 124 S HN 0.786 nan 8.310 nan 0.000 0.449 125 R N 0.183 120.682 120.500 -0.002 0.000 2.774 125 R HA 0.424 4.762 4.340 -0.002 0.000 0.272 125 R C -0.415 175.873 176.300 -0.020 0.000 1.000 125 R CA -0.413 55.689 56.100 0.003 0.000 0.906 125 R CB 1.701 32.002 30.300 0.001 0.000 1.227 125 R HN 0.284 nan 8.270 nan 0.000 0.468 126 S N 0.694 116.392 115.700 -0.003 0.000 2.596 126 S HA 0.156 4.625 4.470 -0.002 0.000 0.260 126 S C -1.741 172.763 174.600 -0.159 0.000 1.336 126 S CA -0.855 57.318 58.200 -0.046 0.000 0.993 126 S CB 0.587 63.826 63.200 0.065 0.000 0.923 126 S HN 0.377 nan 8.310 nan 0.000 0.567 127 P HA 0.076 nan 4.420 nan 0.000 0.228 127 P C 0.132 177.075 177.300 -0.594 0.000 1.151 127 P CA 0.894 63.651 63.100 -0.572 0.000 0.770 127 P CB -0.142 31.000 31.700 -0.931 0.000 0.786 128 F N -1.701 118.250 119.950 0.001 0.000 2.641 128 F HA 0.459 4.985 4.527 -0.002 0.000 0.302 128 F C 1.716 177.517 175.800 0.003 0.000 1.098 128 F CA 0.072 58.071 58.000 -0.002 0.000 1.318 128 F CB -0.502 38.496 39.000 -0.003 0.000 1.035 128 F HN -0.019 nan 8.300 nan 0.000 0.551 129 G N 0.508 109.359 108.800 0.086 0.000 2.176 129 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.232 129 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.232 129 G C -0.031 174.910 174.900 0.068 0.000 0.986 129 G CA -0.354 44.784 45.100 0.062 0.000 0.643 129 G HN 0.444 nan 8.290 nan 0.000 0.522 130 N N 1.481 120.236 118.700 0.092 0.000 2.417 130 N HA 0.602 5.341 4.740 -0.002 0.000 0.300 130 N C -2.810 172.750 175.510 0.083 0.000 1.102 130 N CA -1.760 51.347 53.050 0.096 0.000 0.886 130 N CB 2.055 40.620 38.487 0.130 0.000 1.203 130 N HN 0.007 nan 8.380 nan 0.000 0.496 131 P HA 0.106 nan 4.420 nan 0.000 0.271 131 P C -0.576 176.771 177.300 0.078 0.000 1.218 131 P CA 0.116 63.258 63.100 0.070 0.000 0.780 131 P CB 0.666 32.409 31.700 0.072 0.000 0.901 132 I N 4.863 125.466 120.570 0.054 0.000 2.308 132 I HA 0.181 4.350 4.170 -0.002 0.000 0.293 132 I C -1.551 174.593 176.117 0.045 0.000 1.078 132 I CA -1.792 59.534 61.300 0.043 0.000 1.292 132 I CB 0.673 38.688 38.000 0.024 0.000 1.423 132 I HN 0.206 nan 8.210 nan 0.000 0.493 133 P HA 0.241 nan 4.420 nan 0.000 0.281 133 P C 0.604 177.924 177.300 0.033 0.000 1.281 133 P CA -0.068 63.072 63.100 0.065 0.000 0.811 133 P CB 1.208 32.980 31.700 0.119 0.000 1.154 134 G N -0.254 108.574 108.800 0.046 0.000 2.166 134 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.260 134 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.260 134 G C 0.792 175.706 174.900 0.023 0.000 0.986 134 G CA 0.530 45.648 45.100 0.031 0.000 0.683 134 G HN 0.459 nan 8.290 nan 0.000 0.527 135 L N -0.409 120.829 121.223 0.024 0.000 2.156 135 L HA 0.044 4.382 4.340 -0.002 0.000 0.208 135 L C 2.513 179.394 176.870 0.018 0.000 1.095 135 L CA 1.364 56.215 54.840 0.018 0.000 0.770 135 L CB -0.294 41.775 42.059 0.017 0.000 0.914 135 L HN 0.082 nan 8.230 nan 0.000 0.439 136 D N 0.225 120.638 120.400 0.021 0.000 2.117 136 D HA -0.172 4.466 4.640 -0.002 0.000 0.197 136 D C 2.115 178.426 176.300 0.018 0.000 0.987 136 D CA 1.127 55.139 54.000 0.019 0.000 0.829 136 D CB 0.019 40.832 40.800 0.022 0.000 0.961 136 D HN 0.266 nan 8.370 nan 0.000 0.460 137 E N 0.196 120.408 120.200 0.021 0.000 2.150 137 E HA -0.101 4.247 4.350 -0.002 0.000 0.193 137 E C 1.893 178.503 176.600 0.016 0.000 0.985 137 E CA 0.130 56.542 56.400 0.020 0.000 0.814 137 E CB -0.191 29.523 29.700 0.023 0.000 0.752 137 E HN 0.126 nan 8.360 nan 0.000 0.466 138 L N -1.070 120.162 121.223 0.015 0.000 2.131 138 L HA -0.002 4.336 4.340 -0.002 0.000 0.210 138 L C 1.570 178.447 176.870 0.011 0.000 1.092 138 L CA 2.265 57.112 54.840 0.012 0.000 0.759 138 L CB -0.185 41.881 42.059 0.011 0.000 0.903 138 L HN 0.280 nan 8.230 nan 0.000 0.435 139 G N -2.813 105.994 108.800 0.012 0.000 2.480 139 G HA2 -0.094 3.864 3.960 -0.002 0.000 0.193 139 G HA3 -0.094 3.864 3.960 -0.002 0.000 0.193 139 G C 0.112 175.018 174.900 0.010 0.000 1.004 139 G CA -0.175 44.931 45.100 0.010 0.000 0.696 139 G HN 0.401 nan 8.290 nan 0.000 0.478 149 G N -0.407 108.397 108.800 0.007 0.000 2.627 149 G HA2 0.103 4.061 3.960 -0.002 0.000 0.214 149 G HA3 0.103 4.061 3.960 -0.002 0.000 0.214 149 G C -0.597 174.304 174.900 0.002 0.000 1.331 149 G CA -0.190 44.912 45.100 0.003 0.000 0.891 149 G HN 0.491 nan 8.290 nan 0.000 0.539 150 T N 1.200 115.753 114.554 -0.002 0.000 2.859 150 T HA 0.619 4.968 4.350 -0.002 0.000 0.281 150 T C 0.693 175.388 174.700 -0.008 0.000 1.005 150 T CA -0.575 61.522 62.100 -0.006 0.000 1.025 150 T CB 1.153 70.014 68.868 -0.010 0.000 0.977 150 T HN 0.677 nan 8.240 nan 0.000 0.458 151 R N 1.565 122.057 120.500 -0.014 0.000 2.570 151 R HA 0.130 4.469 4.340 -0.002 0.000 0.277 151 R C 1.347 177.625 176.300 -0.037 0.000 1.039 151 R CA -0.328 55.759 56.100 -0.022 0.000 1.065 151 R CB 0.243 30.519 30.300 -0.041 0.000 0.964 151 R HN 0.399 nan 8.270 nan 0.000 0.428 152 V N 3.934 123.831 119.914 -0.027 0.000 2.392 152 V HA -0.270 3.849 4.120 -0.002 0.000 0.249 152 V C 2.051 178.113 176.094 -0.053 0.000 1.059 152 V CA 1.856 64.139 62.300 -0.028 0.000 1.051 152 V CB -0.537 31.281 31.823 -0.009 0.000 0.658 152 V HN 0.709 nan 8.190 nan 0.000 0.455 153 I N 0.312 120.820 120.570 -0.102 0.000 2.264 153 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 153 I C 1.959 178.003 176.117 -0.121 0.000 1.111 153 I CA 1.899 63.101 61.300 -0.164 0.000 1.382 153 I CB -0.362 37.385 38.000 -0.422 0.000 1.060 153 I HN 0.349 nan 8.210 nan 0.000 0.418 154 D N 0.148 120.488 120.400 -0.100 0.000 2.290 154 D HA 0.087 4.725 4.640 -0.002 0.000 0.224 154 D C 2.201 178.477 176.300 -0.040 0.000 0.967 154 D CA 1.251 55.212 54.000 -0.065 0.000 0.893 154 D CB -0.374 40.392 40.800 -0.057 0.000 1.037 154 D HN 0.396 nan 8.370 nan 0.000 0.477 155 A N 1.471 124.271 122.820 -0.033 0.000 1.972 155 A HA 0.068 4.387 4.320 -0.002 0.000 0.219 155 A C 1.474 179.048 177.584 -0.017 0.000 1.169 155 A CA 1.120 53.145 52.037 -0.021 0.000 0.635 155 A CB -0.625 18.365 19.000 -0.017 0.000 0.810 155 A HN 0.217 nan 8.150 nan 0.000 0.446 156 A N 0.990 123.798 122.820 -0.020 0.000 2.515 156 A HA 0.431 4.749 4.320 -0.002 0.000 0.263 156 A C 1.164 178.741 177.584 -0.011 0.000 1.096 156 A CA 0.488 52.517 52.037 -0.013 0.000 0.769 156 A CB -0.572 18.420 19.000 -0.013 0.000 1.040 156 A HN 0.772 nan 8.150 nan 0.000 0.505 157 T N 0.006 114.556 114.554 -0.006 0.000 3.768 157 T HA 0.204 4.553 4.350 -0.002 0.000 0.372 157 T C 1.226 175.926 174.700 0.001 0.000 1.243 157 T CA 0.870 62.968 62.100 -0.003 0.000 0.944 157 T CB 0.227 69.094 68.868 -0.001 0.000 1.883 157 T HN 0.480 nan 8.240 nan 0.000 0.541 158 S N -0.847 114.855 115.700 0.005 0.000 2.540 158 S HA 0.508 4.977 4.470 -0.002 0.000 0.222 158 S C 0.446 175.053 174.600 0.012 0.000 1.008 158 S CA -0.032 58.173 58.200 0.009 0.000 0.939 158 S CB -0.583 62.624 63.200 0.012 0.000 0.865 158 S HN 0.930 nan 8.310 nan 0.000 0.499 159 M N 1.767 121.372 119.600 0.008 0.000 2.436 159 M HA 0.781 5.260 4.480 -0.002 0.000 0.331 159 M C -2.970 173.328 176.300 -0.005 0.000 1.135 159 M CA -2.291 53.012 55.300 0.005 0.000 0.987 159 M CB -0.264 32.339 32.600 0.005 0.000 1.687 159 M HN -0.107 nan 8.290 nan 0.000 0.445 160 P HA 0.369 nan 4.420 nan 0.000 0.264 160 P C -0.854 176.435 177.300 -0.020 0.000 1.183 160 P CA -0.070 63.022 63.100 -0.014 0.000 0.763 160 P CB 0.361 32.048 31.700 -0.022 0.000 0.807 161 R N 2.449 122.942 120.500 -0.012 0.000 2.604 161 R HA 0.306 4.645 4.340 -0.002 0.000 0.281 161 R C -0.740 175.557 176.300 -0.005 0.000 1.020 161 R CA -0.940 55.153 56.100 -0.012 0.000 0.899 161 R CB 1.678 31.973 30.300 -0.009 0.000 1.205 161 R HN 0.334 nan 8.270 nan 0.000 0.450 162 K N 2.661 123.058 120.400 -0.005 0.000 2.312 162 K HA 0.251 4.570 4.320 -0.002 0.000 0.287 162 K C -0.200 176.403 176.600 0.005 0.000 1.062 162 K CA -0.279 56.011 56.287 0.004 0.000 0.934 162 K CB 0.810 33.312 32.500 0.003 0.000 1.027 162 K HN 0.411 nan 8.250 nan 0.000 0.478 163 V N 0.645 120.565 119.914 0.009 0.000 3.141 163 V HA 0.632 4.751 4.120 -0.002 0.000 0.312 163 V C -0.966 175.131 176.094 0.004 0.000 1.157 163 V CA -1.306 60.996 62.300 0.004 0.000 1.041 163 V CB 1.849 33.671 31.823 -0.001 0.000 1.071 163 V HN 0.755 nan 8.190 nan 0.000 0.441 164 R N 1.457 121.955 120.500 -0.002 0.000 2.445 164 R HA 0.634 4.973 4.340 -0.002 0.000 0.308 164 R C -0.825 175.464 176.300 -0.017 0.000 0.961 164 R CA -0.786 55.309 56.100 -0.008 0.000 0.862 164 R CB 1.340 31.637 30.300 -0.005 0.000 1.144 164 R HN 0.787 nan 8.270 nan 0.000 0.447 165 I N 5.651 126.202 120.570 -0.032 0.000 2.496 165 I HA 0.015 4.183 4.170 -0.002 0.000 0.285 165 I C 0.856 176.955 176.117 -0.031 0.000 1.080 165 I CA 0.135 61.413 61.300 -0.037 0.000 1.404 165 I CB 1.367 39.330 38.000 -0.062 0.000 1.403 165 I HN 0.636 nan 8.210 nan 0.000 0.539 166 V N 4.740 124.640 119.914 -0.022 0.000 3.151 166 V HA 0.152 4.271 4.120 -0.002 0.000 0.241 166 V C 0.462 176.545 176.094 -0.018 0.000 1.173 166 V CA 0.572 62.862 62.300 -0.017 0.000 1.154 166 V CB 0.235 32.054 31.823 -0.008 0.000 0.898 166 V HN 0.698 nan 8.190 nan 0.000 0.473 167 Q N -0.884 118.908 119.800 -0.013 0.000 2.315 167 Q HA 0.527 4.865 4.340 -0.002 0.000 0.273 167 Q C 0.018 176.009 176.000 -0.016 0.000 1.053 167 Q CA -0.244 55.551 55.803 -0.013 0.000 0.817 167 Q CB 3.128 31.875 28.738 0.015 0.000 1.326 167 Q HN 0.222 nan 8.270 nan 0.000 0.423 168 I N 0.448 120.993 120.570 -0.042 0.000 3.339 168 I HA -0.020 4.148 4.170 -0.002 0.000 0.285 168 I C -0.080 176.019 176.117 -0.029 0.000 1.201 168 I CA 0.072 61.343 61.300 -0.047 0.000 1.434 168 I CB 0.382 38.322 38.000 -0.100 0.000 1.152 168 I HN 0.618 nan 8.210 nan 0.000 0.443 169 N N 1.823 120.489 118.700 -0.057 0.000 2.758 169 N HA -0.200 4.539 4.740 -0.002 0.000 0.248 169 N C 0.684 176.147 175.510 -0.078 0.000 1.076 169 N CA 0.795 53.814 53.050 -0.051 0.000 0.696 169 N CB -0.919 37.663 38.487 0.158 0.000 0.979 169 N HN 0.428 nan 8.380 nan 0.000 0.550 170 E N 0.550 120.637 120.200 -0.188 0.000 2.114 170 E HA -0.156 4.193 4.350 -0.002 0.000 0.199 170 E C 1.899 178.467 176.600 -0.054 0.000 1.008 170 E CA 1.458 57.716 56.400 -0.237 0.000 0.810 170 E CB -0.022 29.326 29.700 -0.586 0.000 0.739 170 E HN 0.684 nan 8.360 nan 0.000 0.456 171 I N -0.328 120.101 120.570 -0.235 0.000 2.423 171 I HA -0.248 3.921 4.170 -0.002 0.000 0.254 171 I C 1.139 177.149 176.117 -0.177 0.000 1.151 171 I CA 1.185 62.318 61.300 -0.277 0.000 1.421 171 I CB 0.076 37.770 38.000 -0.511 0.000 1.079 171 I HN 0.072 nan 8.210 nan 0.000 0.431 172 F N -0.056 119.933 119.950 0.065 0.000 2.797 172 F HA 0.109 4.634 4.527 -0.002 0.000 0.302 172 F C 0.882 176.730 175.800 0.078 0.000 1.130 172 F CA -0.616 57.420 58.000 0.060 0.000 1.387 172 F CB 0.003 39.030 39.000 0.045 0.000 1.107 172 F HN 0.020 nan 8.300 nan 0.000 0.577 173 Q N 0.757 120.716 119.800 0.265 0.000 2.267 173 Q HA 0.168 4.506 4.340 -0.002 0.000 0.255 173 Q C 1.096 177.170 176.000 0.123 0.000 0.923 173 Q CA -0.058 55.874 55.803 0.214 0.000 0.925 173 Q CB 2.385 31.307 28.738 0.306 0.000 1.195 173 Q HN 0.079 nan 8.270 nan 0.000 0.417 174 V N 1.669 121.620 119.914 0.061 0.000 2.426 174 V HA -0.064 4.054 4.120 -0.002 0.000 0.242 174 V C 0.630 176.692 176.094 -0.054 0.000 1.036 174 V CA 1.310 63.617 62.300 0.011 0.000 1.044 174 V CB 0.026 31.855 31.823 0.009 0.000 0.688 174 V HN 0.564 nan 8.190 nan 0.000 0.462 175 K N 1.362 121.720 120.400 -0.071 0.000 2.234 175 K HA 0.319 4.637 4.320 -0.002 0.000 0.282 175 K C 0.602 177.016 176.600 -0.309 0.000 1.039 175 K CA 0.554 56.756 56.287 -0.140 0.000 0.928 175 K CB 1.226 33.674 32.500 -0.088 0.000 1.039 175 K HN 0.442 nan 8.250 nan 0.000 0.470 176 T N -2.069 112.199 114.554 -0.476 0.000 3.058 176 T HA 0.040 4.388 4.350 -0.002 0.000 0.278 176 T C 0.431 174.737 174.700 -0.658 0.000 0.974 176 T CA -0.259 61.210 62.100 -1.052 0.000 0.893 176 T CB -0.073 68.161 68.868 -1.058 0.000 1.138 176 T HN 0.443 nan 8.240 nan 0.000 0.529 177 D N 2.020 122.237 120.400 -0.306 0.000 2.309 177 D HA -0.098 4.541 4.640 -0.002 0.000 0.212 177 D C 1.873 178.133 176.300 -0.067 0.000 0.968 177 D CA 0.759 54.672 54.000 -0.145 0.000 0.882 177 D CB -0.266 40.483 40.800 -0.086 0.000 0.918 177 D HN 0.468 nan 8.370 nan 0.000 0.503 178 Q N -1.027 118.740 119.800 -0.054 0.000 2.392 178 Q HA 0.070 4.408 4.340 -0.002 0.000 0.203 178 Q C 0.939 177.066 176.000 0.213 0.000 0.917 178 Q CA -0.135 55.709 55.803 0.069 0.000 0.939 178 Q CB 0.127 28.910 28.738 0.076 0.000 1.063 178 Q HN 0.228 nan 8.270 nan 0.000 0.516 179 F N 1.007 120.959 119.950 0.002 0.000 2.095 179 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 179 F C 2.370 178.169 175.800 -0.002 0.000 1.104 179 F CA 1.310 59.309 58.000 -0.002 0.000 1.232 179 F CB -1.087 37.910 39.000 -0.005 0.000 0.987 179 F HN 0.032 nan 8.300 nan 0.000 0.475 180 T N -0.456 114.223 114.554 0.208 0.000 2.857 180 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 180 T C 1.915 176.662 174.700 0.079 0.000 1.048 180 T CA 1.128 63.295 62.100 0.113 0.000 1.139 180 T CB -0.270 68.644 68.868 0.077 0.000 0.874 180 T HN 0.305 nan 8.240 nan 0.000 0.455 181 Q N 0.635 120.481 119.800 0.077 0.000 2.096 181 Q HA -0.057 4.282 4.340 -0.002 0.000 0.204 181 Q C 2.318 178.353 176.000 0.059 0.000 0.982 181 Q CA 1.240 57.079 55.803 0.060 0.000 0.850 181 Q CB -0.509 28.261 28.738 0.053 0.000 0.901 181 Q HN 0.456 nan 8.270 nan 0.000 0.422 182 L N 0.195 121.460 121.223 0.071 0.000 2.046 182 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 182 L C 2.310 179.193 176.870 0.023 0.000 1.077 182 L CA 0.971 55.836 54.840 0.042 0.000 0.747 182 L CB -0.399 41.682 42.059 0.037 0.000 0.896 182 L HN 0.236 nan 8.230 nan 0.000 0.432 183 L N -0.518 120.724 121.223 0.031 0.000 2.046 183 L HA -0.237 4.101 4.340 -0.002 0.000 0.208 183 L C 2.072 178.961 176.870 0.032 0.000 1.077 183 L CA 1.096 55.948 54.840 0.021 0.000 0.747 183 L CB -0.609 41.466 42.059 0.026 0.000 0.896 183 L HN 0.270 nan 8.230 nan 0.000 0.432 184 D N -0.038 120.386 120.400 0.040 0.000 2.310 184 D HA -0.089 4.549 4.640 -0.002 0.000 0.212 184 D C 1.814 178.145 176.300 0.052 0.000 0.965 184 D CA 1.174 55.199 54.000 0.041 0.000 0.879 184 D CB 0.152 40.975 40.800 0.038 0.000 0.921 184 D HN 0.313 nan 8.370 nan 0.000 0.510 185 A N 0.033 122.890 122.820 0.062 0.000 2.348 185 A HA 0.059 4.378 4.320 -0.002 0.000 0.224 185 A C 0.238 177.926 177.584 0.173 0.000 1.227 185 A CA -0.011 52.084 52.037 0.096 0.000 0.885 185 A CB 0.295 19.345 19.000 0.082 0.000 0.933 185 A HN -0.032 nan 8.150 nan 0.000 0.506 186 D N -0.206 120.263 120.400 0.115 0.000 2.837 186 D HA -0.143 4.496 4.640 -0.002 0.000 0.230 186 D C -0.369 175.865 176.300 -0.110 0.000 1.152 186 D CA 0.785 54.849 54.000 0.107 0.000 0.736 186 D CB -1.221 39.723 40.800 0.240 0.000 1.084 186 D HN 0.357 nan 8.370 nan 0.000 0.429 187 I N 0.974 121.450 120.570 -0.157 0.000 2.322 187 I HA 0.276 4.444 4.170 -0.002 0.000 0.292 187 I C 1.054 177.073 176.117 -0.163 0.000 1.060 187 I CA 0.292 61.433 61.300 -0.264 0.000 1.309 187 I CB 0.240 38.147 38.000 -0.155 0.000 1.415 187 I HN -0.117 nan 8.210 nan 0.000 0.492 188 R N 3.295 123.691 120.500 -0.175 0.000 2.855 188 R HA 0.536 4.874 4.340 -0.002 0.000 0.266 188 R C -0.906 175.330 176.300 -0.107 0.000 1.034 188 R CA -1.152 54.877 56.100 -0.117 0.000 0.944 188 R CB 2.484 32.730 30.300 -0.090 0.000 1.219 188 R HN 0.322 nan 8.270 nan 0.000 0.474 189 V N 1.695 121.559 119.914 -0.084 0.000 2.584 189 V HA 0.174 4.293 4.120 -0.002 0.000 0.303 189 V C 0.989 177.048 176.094 -0.058 0.000 1.035 189 V CA 2.589 64.850 62.300 -0.065 0.000 1.172 189 V CB 0.185 31.975 31.823 -0.055 0.000 0.896 189 V HN 1.034 nan 8.190 nan 0.000 0.486 190 G N 4.118 112.889 108.800 -0.049 0.000 2.313 190 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.215 190 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.215 190 G C 0.451 175.329 174.900 -0.036 0.000 1.023 190 G CA 0.114 45.193 45.100 -0.034 0.000 0.626 190 G HN 1.190 nan 8.290 nan 0.000 0.503 191 S N 2.016 117.667 115.700 -0.082 0.000 2.552 191 S HA 0.500 4.969 4.470 -0.002 0.000 0.289 191 S C 0.484 175.054 174.600 -0.051 0.000 1.304 191 S CA 0.777 58.903 58.200 -0.124 0.000 1.063 191 S CB 1.153 64.100 63.200 -0.421 0.000 0.848 191 S HN 1.373 nan 8.310 nan 0.000 0.499 192 E N 1.380 121.613 120.200 0.055 0.000 2.167 192 E HA 0.553 4.901 4.350 -0.002 0.000 0.284 192 E C -0.223 176.468 176.600 0.153 0.000 1.016 192 E CA -0.908 55.537 56.400 0.074 0.000 0.817 192 E CB 0.809 30.551 29.700 0.070 0.000 1.080 192 E HN 0.825 nan 8.360 nan 0.000 0.397 193 V N -0.474 119.491 119.914 0.085 0.000 3.078 193 V HA 0.867 4.985 4.120 -0.002 0.000 0.311 193 V C -0.522 175.605 176.094 0.054 0.000 1.138 193 V CA -0.988 61.373 62.300 0.100 0.000 1.007 193 V CB 1.842 33.685 31.823 0.033 0.000 1.045 193 V HN 0.885 nan 8.190 nan 0.000 0.432 194 E N 3.608 123.838 120.200 0.050 0.000 2.151 194 E HA 0.704 5.053 4.350 -0.002 0.000 0.275 194 E C -0.428 176.184 176.600 0.019 0.000 0.936 194 E CA -0.786 55.628 56.400 0.024 0.000 0.777 194 E CB 1.769 31.477 29.700 0.013 0.000 1.108 194 E HN 0.972 nan 8.360 nan 0.000 0.401 195 I N 1.387 121.963 120.570 0.011 0.000 2.498 195 I HA 0.753 4.921 4.170 -0.002 0.000 0.301 195 I C -0.740 175.381 176.117 0.006 0.000 0.984 195 I CA -1.362 59.943 61.300 0.008 0.000 1.204 195 I CB 1.854 39.856 38.000 0.004 0.000 1.362 195 I HN 0.477 nan 8.210 nan 0.000 0.471 196 V N 3.763 123.681 119.914 0.008 0.000 2.891 196 V HA 0.469 4.588 4.120 -0.002 0.000 0.304 196 V C -1.567 174.532 176.094 0.009 0.000 1.171 196 V CA -0.368 61.937 62.300 0.008 0.000 0.943 196 V CB 1.903 33.732 31.823 0.011 0.000 1.037 196 V HN 0.961 nan 8.190 nan 0.000 0.427 197 D N 3.981 124.385 120.400 0.007 0.000 2.294 197 D HA 0.847 5.485 4.640 -0.002 0.000 0.250 197 D C 0.057 176.365 176.300 0.013 0.000 1.058 197 D CA 0.424 54.429 54.000 0.008 0.000 0.950 197 D CB 2.119 42.921 40.800 0.004 0.000 1.158 197 D HN 1.151 nan 8.370 nan 0.000 0.453 198 R N 1.341 121.849 120.500 0.014 0.000 2.947 198 R HA 0.307 4.646 4.340 -0.002 0.000 0.253 198 R C 0.262 176.572 176.300 0.016 0.000 1.208 198 R CA -0.597 55.513 56.100 0.017 0.000 1.012 198 R CB -0.428 29.882 30.300 0.018 0.000 1.267 198 R HN 0.684 nan 8.270 nan 0.000 0.473 202 I N 2.341 122.926 120.570 0.025 0.000 2.581 202 I HA 0.547 4.716 4.170 -0.002 0.000 0.288 202 I C 0.939 177.070 176.117 0.023 0.000 1.047 202 I CA 0.093 61.405 61.300 0.020 0.000 1.374 202 I CB 1.494 39.503 38.000 0.015 0.000 1.423 202 I HN 0.782 nan 8.210 nan 0.000 0.549 203 T N 6.176 120.742 114.554 0.020 0.000 2.912 203 T HA 0.599 4.947 4.350 -0.002 0.000 0.299 203 T C -1.041 173.673 174.700 0.023 0.000 1.052 203 T CA -0.474 61.641 62.100 0.024 0.000 0.996 203 T CB 1.190 70.072 68.868 0.024 0.000 1.070 203 T HN 0.217 nan 8.240 nan 0.000 0.465 204 L N 3.133 124.373 121.223 0.028 0.000 2.331 204 L HA 0.759 5.097 4.340 -0.002 0.000 0.275 204 L C 0.031 176.927 176.870 0.044 0.000 1.022 204 L CA -0.132 54.726 54.840 0.030 0.000 0.812 204 L CB 2.142 44.215 42.059 0.023 0.000 1.257 204 L HN 0.696 nan 8.230 nan 0.000 0.435 205 S N 1.666 117.400 115.700 0.057 0.000 2.557 205 S HA 0.621 5.089 4.470 -0.002 0.000 0.291 205 S C -1.174 173.511 174.600 0.142 0.000 1.116 205 S CA -0.508 57.736 58.200 0.074 0.000 0.992 205 S CB 1.194 64.421 63.200 0.045 0.000 1.028 205 S HN 0.643 nan 8.310 nan 0.000 0.484 210 D N 1.084 121.508 120.400 0.040 0.000 2.425 210 D HA 0.388 5.027 4.640 -0.002 0.000 0.240 210 D C -0.832 175.491 176.300 0.037 0.000 1.080 210 D CA -0.278 53.744 54.000 0.038 0.000 0.836 210 D CB 1.860 42.677 40.800 0.030 0.000 1.125 210 D HN 0.052 nan 8.370 nan 0.000 0.525 211 V N 1.595 121.532 119.914 0.039 0.000 2.334 211 V HA 0.465 4.583 4.120 -0.002 0.000 0.281 211 V C 0.580 176.695 176.094 0.035 0.000 1.016 211 V CA -0.834 61.488 62.300 0.038 0.000 0.832 211 V CB 0.963 32.811 31.823 0.042 0.000 0.999 211 V HN 0.624 nan 8.190 nan 0.000 0.439 212 E N 6.287 126.506 120.200 0.032 0.000 2.029 212 E HA 0.457 4.805 4.350 -0.002 0.000 0.276 212 E C -0.272 176.348 176.600 0.034 0.000 1.163 212 E CA -0.304 56.114 56.400 0.030 0.000 0.909 212 E CB 0.283 29.998 29.700 0.025 0.000 1.046 212 E HN 0.723 nan 8.360 nan 0.000 0.406 213 L N 2.653 123.899 121.223 0.038 0.000 2.367 213 L HA 0.303 4.642 4.340 -0.002 0.000 0.275 213 L C 0.734 177.634 176.870 0.049 0.000 1.129 213 L CA -0.378 54.490 54.840 0.048 0.000 0.839 213 L CB 0.588 42.678 42.059 0.053 0.000 1.133 213 L HN 0.561 nan 8.230 nan 0.000 0.453 214 L N 2.404 123.656 121.223 0.049 0.000 2.472 214 L HA 0.047 4.385 4.340 -0.002 0.000 0.260 214 L C 1.202 178.116 176.870 0.073 0.000 1.209 214 L CA -0.315 54.553 54.840 0.047 0.000 0.817 214 L CB 0.548 42.624 42.059 0.029 0.000 1.106 214 L HN 0.626 nan 8.230 nan 0.000 0.479 215 D N 0.410 120.856 120.400 0.076 0.000 2.123 215 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 215 D C 1.536 177.938 176.300 0.170 0.000 0.992 215 D CA 1.424 55.509 54.000 0.142 0.000 0.833 215 D CB 0.002 40.857 40.800 0.092 0.000 0.954 215 D HN 0.561 nan 8.370 nan 0.000 0.455 216 D N -0.242 120.197 120.400 0.065 0.000 2.123 216 D HA -0.096 4.542 4.640 -0.002 0.000 0.196 216 D C 2.128 178.508 176.300 0.134 0.000 0.992 216 D CA 0.517 54.553 54.000 0.060 0.000 0.833 216 D CB -0.060 40.761 40.800 0.035 0.000 0.954 216 D HN 0.144 nan 8.370 nan 0.000 0.455 217 L N 0.079 121.378 121.223 0.127 0.000 2.072 217 L HA -0.076 4.263 4.340 -0.002 0.000 0.205 217 L C 2.350 179.293 176.870 0.123 0.000 1.079 217 L CA 0.882 55.802 54.840 0.133 0.000 0.752 217 L CB -0.304 41.828 42.059 0.122 0.000 0.906 217 L HN 0.046 nan 8.230 nan 0.000 0.436 218 A N -1.313 121.581 122.820 0.123 0.000 2.019 218 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 218 A C 2.018 179.633 177.584 0.052 0.000 1.164 218 A CA 1.316 53.401 52.037 0.080 0.000 0.644 218 A CB -0.741 18.304 19.000 0.076 0.000 0.805 218 A HN 0.472 nan 8.150 nan 0.000 0.449 219 H N -0.922 118.167 119.070 0.033 0.000 2.512 219 H HA -0.029 4.526 4.556 -0.002 0.000 0.279 219 H C 1.870 177.218 175.328 0.034 0.000 0.999 219 H CA 1.679 57.743 56.048 0.027 0.000 1.283 219 H CB 0.355 30.130 29.762 0.020 0.000 1.421 219 H HN 0.722 nan 8.280 nan 0.000 0.554 220 T N -2.137 112.512 114.554 0.158 0.000 2.955 220 T HA 0.211 4.559 4.350 -0.002 0.000 0.251 220 T C 0.904 175.668 174.700 0.106 0.000 1.002 220 T CA -0.240 61.943 62.100 0.139 0.000 0.970 220 T CB 0.204 69.181 68.868 0.181 0.000 1.091 220 T HN -0.042 nan 8.240 nan 0.000 0.495 221 I N 3.019 123.638 120.570 0.081 0.000 2.598 221 I HA 0.210 4.378 4.170 -0.002 0.000 0.284 221 I C 0.327 176.461 176.117 0.029 0.000 1.140 221 I CA -0.181 61.147 61.300 0.047 0.000 1.420 221 I CB 0.511 38.532 38.000 0.035 0.000 1.387 221 I HN 0.061 nan 8.210 nan 0.000 0.553 222 R N 7.544 128.057 120.500 0.020 0.000 2.532 222 R HA 0.700 5.039 4.340 -0.002 0.000 0.295 222 R C -0.620 175.679 176.300 -0.001 0.000 0.968 222 R CA -0.785 55.321 56.100 0.011 0.000 0.916 222 R CB 2.015 32.326 30.300 0.018 0.000 1.124 222 R HN 0.606 nan 8.270 nan 0.000 0.463 223 I N -1.148 119.420 120.570 -0.004 0.000 2.533 223 I HA 0.476 4.644 4.170 -0.002 0.000 0.290 223 I C -0.246 175.868 176.117 -0.006 0.000 1.056 223 I CA -0.845 60.450 61.300 -0.007 0.000 1.057 223 I CB 2.156 40.152 38.000 -0.008 0.000 1.240 223 I HN 0.743 nan 8.210 nan 0.000 0.423 224 E N 4.947 125.144 120.200 -0.006 0.000 2.469 224 E HA 0.658 5.007 4.350 -0.002 0.000 0.246 224 E C -1.200 175.398 176.600 -0.004 0.000 0.969 224 E CA -0.850 55.548 56.400 -0.004 0.000 0.881 224 E CB 2.224 31.921 29.700 -0.003 0.000 1.320 224 E HN 0.754 nan 8.360 nan 0.000 0.421 225 E N -0.609 119.590 120.200 -0.003 0.000 2.321 225 E HA 0.490 4.838 4.350 -0.002 0.000 0.281 225 E C -1.301 175.298 176.600 -0.001 0.000 0.910 225 E CA -0.492 55.907 56.400 -0.002 0.000 0.770 225 E CB 1.802 31.501 29.700 -0.002 0.000 1.225 225 E HN 0.574 nan 8.360 nan 0.000 0.417 226 L N 0.000 121.223 121.223 -0.000 0.000 2.949 226 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 226 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 226 L CB 0.000 42.059 42.059 0.000 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502