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 1vsp_1_D DATA FIRST_RESID 4 DATA SEQUENCE IPVLSPSGRR ELAADLPAEI NPHLLWEVVR WQLAKRRRGT ASTKTRGEVA DATA SEQUENCE YSGRKIWPQK HTGRARHGDI GAPIFVGGGV VFGPKPRDYS YTLPKKVRKK DATA SEQUENCE GLAMAVADRA REGKLLLVEA FAGVNGKTKE FLAWAKEAGL DGSESVLLVT DATA SEQUENCE GNELVRRAAR NLPWVVTLAP EGLNVYDIVR TERLVMDLDA WEVF 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.136 176.117 0.032 0.000 1.063 4 I CA 0.000 61.306 61.300 0.010 0.000 1.566 4 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 5 P HA 0.234 nan 4.420 nan 0.000 0.321 5 P C 0.842 178.191 177.300 0.081 0.000 1.338 5 P CA 0.773 63.935 63.100 0.104 0.000 0.764 5 P CB 0.567 32.342 31.700 0.125 0.000 1.641 6 V N -5.709 114.257 119.914 0.088 0.000 3.283 6 V HA 0.102 4.222 4.120 0.000 0.000 0.265 6 V C 1.483 177.608 176.094 0.051 0.000 1.672 6 V CA -0.026 62.312 62.300 0.063 0.000 1.020 6 V CB -0.850 31.015 31.823 0.069 0.000 0.854 6 V HN 0.142 nan 8.190 nan 0.000 0.408 7 L N 1.791 123.049 121.223 0.059 0.000 2.027 7 L HA 0.146 4.486 4.340 0.000 0.000 0.206 7 L C 2.461 179.347 176.870 0.027 0.000 1.074 7 L CA 2.779 57.641 54.840 0.038 0.000 0.745 7 L CB -0.917 41.165 42.059 0.038 0.000 0.898 7 L HN 0.442 nan 8.230 nan 0.000 0.433 8 S N -1.983 113.737 115.700 0.033 0.000 3.200 8 S HA 0.293 4.763 4.470 0.000 0.000 0.209 8 S C -1.443 173.172 174.600 0.026 0.000 0.869 8 S CA -0.139 58.075 58.200 0.024 0.000 0.820 8 S CB -0.966 62.247 63.200 0.022 0.000 0.834 8 S HN 0.272 nan 8.310 nan 0.000 0.622 9 P HA 0.653 nan 4.420 nan 0.000 0.310 9 P C -1.148 176.170 177.300 0.029 0.000 1.309 9 P CA -0.389 62.727 63.100 0.027 0.000 0.769 9 P CB 1.168 32.885 31.700 0.027 0.000 1.327 10 S N -1.620 114.094 115.700 0.024 0.000 2.908 10 S HA 0.520 4.990 4.470 0.000 0.000 0.140 10 S C -0.809 173.800 174.600 0.015 0.000 0.890 10 S CA 0.138 58.350 58.200 0.022 0.000 0.995 10 S CB -1.047 62.166 63.200 0.022 0.000 1.660 10 S HN 1.064 nan 8.310 nan 0.000 0.507 11 G N 2.538 111.345 108.800 0.013 0.000 2.368 11 G HA2 0.521 4.481 3.960 0.000 0.000 0.301 11 G HA3 0.521 4.481 3.960 0.000 0.000 0.301 11 G C -1.260 173.645 174.900 0.008 0.000 1.640 11 G CA -0.066 45.039 45.100 0.009 0.000 0.941 11 G HN 0.896 nan 8.290 nan 0.000 0.695 12 R N 0.354 120.856 120.500 0.004 0.000 3.875 12 R HA 0.885 5.225 4.340 0.000 0.000 0.255 12 R C -0.142 176.157 176.300 -0.001 0.000 0.953 12 R CA -0.154 55.947 56.100 0.002 0.000 0.771 12 R CB 0.126 30.426 30.300 0.001 0.000 1.781 12 R HN 1.765 nan 8.270 nan 0.000 0.393 13 R N 0.316 120.813 120.500 -0.004 0.000 6.721 13 R HA -0.070 4.270 4.340 0.000 0.000 0.297 13 R C -1.655 174.641 176.300 -0.006 0.000 0.901 13 R CA 0.587 56.682 56.100 -0.007 0.000 1.658 13 R CB -0.411 29.885 30.300 -0.008 0.000 1.863 13 R HN 0.902 nan 8.270 nan 0.000 0.858 14 E N 3.016 123.210 120.200 -0.009 0.000 2.388 14 E HA 0.334 4.684 4.350 0.000 0.000 0.281 14 E C -1.190 175.402 176.600 -0.013 0.000 1.046 14 E CA -0.520 55.875 56.400 -0.009 0.000 0.825 14 E CB 1.053 30.749 29.700 -0.006 0.000 1.243 14 E HN 0.371 nan 8.360 nan 0.000 0.438 15 L N 2.483 123.698 121.223 -0.012 0.000 3.333 15 L HA 0.420 4.760 4.340 0.000 0.000 0.299 15 L C 1.284 178.145 176.870 -0.015 0.000 1.256 15 L CA 0.423 55.253 54.840 -0.016 0.000 1.037 15 L CB 0.471 42.522 42.059 -0.014 0.000 1.423 15 L HN 0.681 nan 8.230 nan 0.000 0.605 16 A N 1.429 124.241 122.820 -0.012 0.000 1.941 16 A HA -0.263 4.057 4.320 0.000 0.000 0.220 16 A C 2.525 180.100 177.584 -0.015 0.000 1.407 16 A CA 3.349 55.380 52.037 -0.010 0.000 0.766 16 A CB -1.233 17.763 19.000 -0.007 0.000 0.838 16 A HN 0.554 nan 8.150 nan 0.000 0.482 17 A N -1.748 121.057 122.820 -0.025 0.000 1.534 17 A HA -0.353 3.967 4.320 0.000 0.000 0.355 17 A C 1.146 178.716 177.584 -0.023 0.000 4.590 17 A CA 3.036 55.053 52.037 -0.034 0.000 1.005 17 A CB -1.010 17.965 19.000 -0.041 0.000 0.635 17 A HN 1.290 nan 8.150 nan 0.000 0.506 18 D N -3.525 116.863 120.400 -0.020 0.000 2.950 18 D HA 0.145 4.785 4.640 0.000 0.000 0.212 18 D C 0.214 176.505 176.300 -0.015 0.000 1.398 18 D CA 0.170 54.162 54.000 -0.014 0.000 1.198 18 D CB -0.536 40.257 40.800 -0.013 0.000 1.369 18 D HN 0.280 nan 8.370 nan 0.000 0.624 19 L N 3.781 124.997 121.223 -0.013 0.000 2.093 19 L HA 0.106 4.446 4.340 0.000 0.000 0.208 19 L C -0.822 176.042 176.870 -0.011 0.000 1.085 19 L CA 1.833 56.666 54.840 -0.013 0.000 0.755 19 L CB -0.846 41.207 42.059 -0.011 0.000 0.904 19 L HN 0.271 nan 8.230 nan 0.000 0.435 20 P HA -0.034 nan 4.420 nan 0.000 0.236 20 P C 0.324 177.619 177.300 -0.008 0.000 1.172 20 P CA 1.310 64.406 63.100 -0.006 0.000 0.759 20 P CB 0.038 31.736 31.700 -0.005 0.000 0.843 21 A N 0.326 123.140 122.820 -0.011 0.000 2.522 21 A HA 0.297 4.617 4.320 0.000 0.000 0.204 21 A C -0.012 177.563 177.584 -0.016 0.000 1.826 21 A CA -0.186 51.843 52.037 -0.013 0.000 1.652 21 A CB -0.249 18.742 19.000 -0.015 0.000 1.452 21 A HN 0.037 nan 8.150 nan 0.000 0.477 22 E N -1.120 119.068 120.200 -0.021 0.000 2.197 22 E HA -0.226 4.124 4.350 0.000 0.000 0.184 22 E C -0.841 175.743 176.600 -0.027 0.000 1.439 22 E CA 1.074 57.458 56.400 -0.028 0.000 0.688 22 E CB -1.423 28.260 29.700 -0.029 0.000 1.090 22 E HN 0.770 nan 8.360 nan 0.000 0.341 23 I N 0.987 121.543 120.570 -0.023 0.000 2.826 23 I HA 0.140 4.310 4.170 0.000 0.000 0.295 23 I C -1.447 174.673 176.117 0.005 0.000 1.660 23 I CA -0.300 60.994 61.300 -0.011 0.000 0.766 23 I CB 0.421 38.422 38.000 0.002 0.000 1.924 23 I HN 0.093 nan 8.210 nan 0.000 0.572 24 N N 5.209 123.906 118.700 -0.005 0.000 2.711 24 N HA 0.353 5.093 4.740 0.000 0.000 0.263 24 N C -2.247 173.280 175.510 0.028 0.000 1.667 24 N CA -0.759 52.313 53.050 0.037 0.000 0.785 24 N CB 1.617 40.098 38.487 -0.010 0.000 1.231 24 N HN 0.250 nan 8.380 nan 0.000 0.503 25 P HA -0.143 nan 4.420 nan 0.000 0.218 25 P C 0.819 177.938 177.300 -0.301 0.000 1.149 25 P CA 1.274 64.104 63.100 -0.451 0.000 0.817 25 P CB 0.507 31.805 31.700 -0.670 0.000 0.785 26 H N 1.819 120.940 119.070 0.085 0.000 2.371 26 H HA -0.176 4.380 4.556 0.000 0.000 0.292 26 H C 2.149 177.633 175.328 0.260 0.000 1.066 26 H CA 2.059 58.307 56.048 0.334 0.000 1.153 26 H CB -1.477 28.395 29.762 0.182 0.000 1.375 26 H HN 0.029 nan 8.280 nan 0.000 0.558 27 L N 0.005 121.389 121.223 0.268 0.000 2.079 27 L HA -0.124 4.216 4.340 0.000 0.000 0.210 27 L C 2.359 179.295 176.870 0.110 0.000 1.081 27 L CA 1.541 56.473 54.840 0.154 0.000 0.752 27 L CB -2.041 40.068 42.059 0.082 0.000 0.896 27 L HN 0.270 nan 8.230 nan 0.000 0.433 28 L N -1.700 119.533 121.223 0.016 0.000 1.997 28 L HA -0.261 4.079 4.340 0.000 0.000 0.216 28 L C 2.871 179.740 176.870 -0.002 0.000 1.074 28 L CA 1.868 56.661 54.840 -0.078 0.000 0.763 28 L CB -0.817 41.080 42.059 -0.270 0.000 0.890 28 L HN 0.340 nan 8.230 nan 0.000 0.434 29 W N 0.794 122.120 121.300 0.043 0.000 2.304 29 W HA -0.190 4.470 4.660 0.000 0.000 0.328 29 W C 2.682 179.232 176.519 0.053 0.000 1.242 29 W CA 1.224 58.591 57.345 0.036 0.000 1.243 29 W CB -0.960 28.510 29.460 0.018 0.000 1.170 29 W HN 0.236 nan 8.180 nan 0.000 0.460 30 E N 0.236 120.636 120.200 0.333 0.000 2.063 30 E HA -0.270 4.080 4.350 0.000 0.000 0.221 30 E C 2.051 178.768 176.600 0.196 0.000 1.052 30 E CA 1.820 58.345 56.400 0.209 0.000 0.891 30 E CB -1.647 28.138 29.700 0.142 0.000 0.792 30 E HN 0.196 nan 8.360 nan 0.000 0.482 31 V N 1.821 121.830 119.914 0.158 0.000 2.261 31 V HA -0.249 3.871 4.120 0.000 0.000 0.246 31 V C 2.707 178.910 176.094 0.182 0.000 1.047 31 V CA 2.568 64.964 62.300 0.161 0.000 1.015 31 V CB -0.589 31.299 31.823 0.108 0.000 0.642 31 V HN 0.269 nan 8.190 nan 0.000 0.446 32 V N 0.423 120.419 119.914 0.136 0.000 2.233 32 V HA -0.404 3.716 4.120 0.000 0.000 0.252 32 V C 2.558 178.703 176.094 0.086 0.000 1.063 32 V CA 2.807 65.166 62.300 0.099 0.000 1.032 32 V CB -1.662 30.207 31.823 0.077 0.000 0.645 32 V HN 0.611 nan 8.190 nan 0.000 0.446 33 R N -0.705 119.869 120.500 0.123 0.000 2.113 33 R HA -0.211 4.129 4.340 0.000 0.000 0.244 33 R C 2.248 178.607 176.300 0.098 0.000 1.142 33 R CA 2.362 58.520 56.100 0.096 0.000 0.953 33 R CB -0.791 29.601 30.300 0.153 0.000 0.860 33 R HN 0.777 nan 8.270 nan 0.000 0.438 34 W N 1.996 123.303 121.300 0.011 0.000 2.333 34 W HA -0.277 4.383 4.660 0.000 0.000 0.316 34 W C 2.273 178.790 176.519 -0.003 0.000 1.215 34 W CA 1.985 59.340 57.345 0.018 0.000 1.278 34 W CB -0.232 29.262 29.460 0.057 0.000 1.154 34 W HN 0.169 nan 8.180 nan 0.000 0.486 35 Q N 0.794 120.676 119.800 0.136 0.000 2.050 35 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 35 Q C 2.342 178.274 176.000 -0.113 0.000 0.980 35 Q CA 2.511 58.330 55.803 0.026 0.000 0.840 35 Q CB -1.225 27.564 28.738 0.086 0.000 0.898 35 Q HN 0.439 nan 8.270 nan 0.000 0.424 36 L N 0.094 121.222 121.223 -0.158 0.000 2.103 36 L HA -0.304 4.036 4.340 0.000 0.000 0.215 36 L C 2.386 179.106 176.870 -0.250 0.000 1.080 36 L CA 1.407 56.072 54.840 -0.292 0.000 0.764 36 L CB -1.201 40.603 42.059 -0.425 0.000 0.890 36 L HN 0.346 nan 8.230 nan 0.000 0.435 37 A N -0.226 122.432 122.820 -0.270 0.000 1.824 37 A HA -0.215 4.105 4.320 0.000 0.000 0.215 37 A C 2.193 179.612 177.584 -0.276 0.000 1.209 37 A CA 1.728 53.584 52.037 -0.302 0.000 0.614 37 A CB -0.603 18.129 19.000 -0.447 0.000 0.852 37 A HN 0.267 nan 8.150 nan 0.000 0.447 38 K N 0.184 120.383 120.400 -0.335 0.000 2.152 38 K HA -0.400 3.920 4.320 0.000 0.000 0.206 38 K C 2.050 178.548 176.600 -0.170 0.000 0.754 38 K CA 3.097 59.236 56.287 -0.246 0.000 1.053 38 K CB -1.109 31.305 32.500 -0.143 0.000 0.869 38 K HN 0.749 nan 8.250 nan 0.000 0.660 39 R N 0.666 121.099 120.500 -0.112 0.000 2.261 39 R HA -0.210 4.130 4.340 0.000 0.000 0.241 39 R C 0.771 177.022 176.300 -0.082 0.000 1.113 39 R CA 1.989 58.045 56.100 -0.073 0.000 0.908 39 R CB -1.262 29.010 30.300 -0.046 0.000 0.938 39 R HN 0.365 nan 8.270 nan 0.000 0.427 40 R N 2.439 122.882 120.500 -0.095 0.000 3.853 40 R HA -0.117 4.223 4.340 0.000 0.000 0.254 40 R C -0.093 176.153 176.300 -0.090 0.000 0.565 40 R CA 0.431 56.477 56.100 -0.089 0.000 1.000 40 R CB -0.270 29.965 30.300 -0.107 0.000 0.943 40 R HN 0.248 nan 8.270 nan 0.000 0.331 41 R N 2.503 122.964 120.500 -0.065 0.000 3.563 41 R HA -0.128 4.212 4.340 0.000 0.000 0.297 41 R C -0.224 176.032 176.300 -0.074 0.000 0.645 41 R CA 0.798 56.863 56.100 -0.058 0.000 1.048 41 R CB -0.417 29.859 30.300 -0.040 0.000 0.914 41 R HN 0.659 nan 8.270 nan 0.000 0.358 42 G N 3.631 112.377 108.800 -0.090 0.000 2.475 42 G HA2 0.366 4.326 3.960 0.000 0.000 0.322 42 G HA3 0.366 4.326 3.960 0.000 0.000 0.322 42 G C -0.544 174.306 174.900 -0.083 0.000 1.044 42 G CA -0.116 44.917 45.100 -0.112 0.000 1.047 42 G HN 0.639 nan 8.290 nan 0.000 0.436 43 T N -0.699 113.816 114.554 -0.064 0.000 3.504 43 T HA 0.630 4.980 4.350 0.000 0.000 0.286 43 T C 0.220 174.899 174.700 -0.035 0.000 1.530 43 T CA -0.345 61.731 62.100 -0.041 0.000 1.652 43 T CB 1.032 69.884 68.868 -0.027 0.000 0.895 43 T HN 0.694 nan 8.240 nan 0.000 0.674 44 A N 1.751 124.547 122.820 -0.040 0.000 2.327 44 A HA 0.779 5.099 4.320 0.000 0.000 0.283 44 A C 0.590 178.174 177.584 -0.000 0.000 1.127 44 A CA -0.597 51.424 52.037 -0.027 0.000 0.810 44 A CB 0.580 19.556 19.000 -0.040 0.000 1.066 44 A HN 0.630 nan 8.150 nan 0.000 0.492 45 S N 0.095 115.797 115.700 0.003 0.000 2.655 45 S HA 0.697 5.167 4.470 0.000 0.000 0.265 45 S C 0.307 174.923 174.600 0.026 0.000 1.240 45 S CA 0.177 58.386 58.200 0.014 0.000 0.986 45 S CB 0.892 64.093 63.200 0.003 0.000 0.985 45 S HN 1.109 nan 8.310 nan 0.000 0.562 46 T N -0.233 114.338 114.554 0.028 0.000 2.982 46 T HA 0.689 5.039 4.350 0.000 0.000 0.321 46 T C -1.572 173.106 174.700 -0.037 0.000 1.229 46 T CA -1.074 61.035 62.100 0.016 0.000 1.044 46 T CB 1.274 70.231 68.868 0.149 0.000 1.184 46 T HN 0.333 nan 8.240 nan 0.000 0.477 47 K N 1.434 121.743 120.400 -0.153 0.000 2.615 47 K HA 0.788 5.108 4.320 0.000 0.000 0.249 47 K C 0.034 176.485 176.600 -0.248 0.000 0.977 47 K CA -0.153 56.052 56.287 -0.136 0.000 0.833 47 K CB 1.897 34.352 32.500 -0.074 0.000 1.208 47 K HN 0.990 nan 8.250 nan 0.000 0.443 48 T N 0.643 115.095 114.554 -0.171 0.000 3.171 48 T HA 0.038 4.388 4.350 0.000 0.000 0.107 48 T C -0.645 174.073 174.700 0.030 0.000 0.738 48 T CA 0.350 62.373 62.100 -0.128 0.000 0.660 48 T CB -0.579 68.127 68.868 -0.271 0.000 1.425 48 T HN 0.661 nan 8.240 nan 0.000 0.211 49 R N -0.110 120.493 120.500 0.172 0.000 3.650 49 R HA -0.203 4.137 4.340 0.000 0.000 0.550 49 R C 1.384 177.764 176.300 0.134 0.000 0.241 49 R CA 1.256 57.529 56.100 0.289 0.000 1.706 49 R CB -1.846 28.621 30.300 0.278 0.000 0.943 49 R HN 0.841 nan 8.270 nan 0.000 0.591 50 G N 0.258 109.115 108.800 0.096 0.000 2.808 50 G HA2 -0.241 3.719 3.960 0.000 0.000 0.211 50 G HA3 -0.241 3.719 3.960 0.000 0.000 0.211 50 G C 1.011 175.922 174.900 0.019 0.000 1.364 50 G CA 1.214 46.338 45.100 0.040 0.000 0.824 50 G HN 0.614 nan 8.290 nan 0.000 0.630 51 E N -0.522 119.682 120.200 0.005 0.000 2.024 51 E HA 0.065 4.415 4.350 0.000 0.000 0.190 51 E C 0.908 177.542 176.600 0.057 0.000 0.974 51 E CA 0.512 56.911 56.400 -0.001 0.000 0.810 51 E CB -0.594 29.062 29.700 -0.073 0.000 0.775 51 E HN 0.164 nan 8.360 nan 0.000 0.453 52 V N 1.188 121.163 119.914 0.102 0.000 4.923 52 V HA -0.238 3.882 4.120 0.000 0.000 0.378 52 V C -0.421 175.737 176.094 0.106 0.000 0.678 52 V CA 0.789 63.147 62.300 0.097 0.000 1.503 52 V CB -1.618 30.234 31.823 0.047 0.000 1.812 52 V HN 0.613 nan 8.190 nan 0.000 0.469 53 A N 4.884 127.794 122.820 0.150 0.000 2.429 53 A HA -0.211 4.109 4.320 0.000 0.000 0.290 53 A C 0.232 177.937 177.584 0.202 0.000 1.439 53 A CA 0.876 52.982 52.037 0.114 0.000 0.731 53 A CB -2.073 16.952 19.000 0.042 0.000 1.138 53 A HN 2.248 nan 8.150 nan 0.000 0.384 54 Y N -0.331 119.962 120.300 -0.012 0.000 2.466 54 Y HA -0.159 4.391 4.550 0.000 0.000 0.401 54 Y C 1.402 177.282 175.900 -0.033 0.000 1.250 54 Y CA 0.535 58.624 58.100 -0.019 0.000 1.415 54 Y CB -0.497 37.954 38.460 -0.015 0.000 1.362 54 Y HN 1.285 nan 8.280 nan 0.000 0.387 55 S N 1.700 117.438 115.700 0.063 0.000 2.592 55 S HA 0.296 4.766 4.470 0.000 0.000 0.271 55 S C 1.442 176.025 174.600 -0.028 0.000 1.326 55 S CA -0.582 57.615 58.200 -0.005 0.000 1.024 55 S CB 1.783 64.959 63.200 -0.041 0.000 0.921 55 S HN 0.825 nan 8.310 nan 0.000 0.527 56 G N 0.582 109.347 108.800 -0.059 0.000 2.621 56 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 56 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 56 G C 0.360 175.212 174.900 -0.079 0.000 1.127 56 G CA 0.123 45.182 45.100 -0.068 0.000 0.747 56 G HN 0.796 nan 8.290 nan 0.000 0.561 57 R N -0.768 119.680 120.500 -0.086 0.000 2.318 57 R HA -0.098 4.242 4.340 0.000 0.000 0.352 57 R C 0.743 176.967 176.300 -0.126 0.000 1.046 57 R CA 0.796 56.841 56.100 -0.091 0.000 0.745 57 R CB -1.800 28.462 30.300 -0.064 0.000 2.292 57 R HN 0.751 nan 8.270 nan 0.000 0.475 58 K N -1.272 119.043 120.400 -0.143 0.000 2.238 58 K HA -0.303 4.017 4.320 0.000 0.000 0.375 58 K C 1.018 177.432 176.600 -0.309 0.000 1.602 58 K CA 2.094 58.269 56.287 -0.186 0.000 0.888 58 K CB -0.378 32.046 32.500 -0.127 0.000 1.136 58 K HN 0.612 nan 8.250 nan 0.000 0.859 59 I N -5.012 115.340 120.570 -0.364 0.000 3.788 59 I HA 0.307 4.477 4.170 0.000 0.000 0.292 59 I C -0.699 175.280 176.117 -0.230 0.000 1.169 59 I CA -0.937 59.974 61.300 -0.648 0.000 1.279 59 I CB -0.133 37.080 38.000 -1.312 0.000 1.190 59 I HN 0.675 nan 8.210 nan 0.000 0.402 60 W N 2.900 124.167 121.300 -0.055 0.000 2.345 60 W HA 0.292 4.952 4.660 0.000 0.000 0.346 60 W C -1.791 174.710 176.519 -0.031 0.000 1.243 60 W CA -1.273 56.051 57.345 -0.034 0.000 1.327 60 W CB -0.667 28.777 29.460 -0.026 0.000 1.187 60 W HN 0.306 nan 8.180 nan 0.000 0.588 61 P HA -0.106 nan 4.420 nan 0.000 0.293 61 P C -0.079 177.294 177.300 0.123 0.000 1.285 61 P CA 0.996 64.183 63.100 0.146 0.000 0.775 61 P CB 0.609 32.387 31.700 0.130 0.000 1.351 62 Q N -1.072 118.786 119.800 0.097 0.000 2.274 62 Q HA 0.100 4.440 4.340 0.000 0.000 0.172 62 Q C 2.107 178.155 176.000 0.080 0.000 0.613 62 Q CA 0.210 56.059 55.803 0.077 0.000 0.789 62 Q CB -1.242 27.529 28.738 0.054 0.000 1.125 62 Q HN 0.310 nan 8.270 nan 0.000 0.501 63 K N 0.492 120.937 120.400 0.075 0.000 2.081 63 K HA -0.313 4.007 4.320 0.000 0.000 0.222 63 K C 2.155 178.808 176.600 0.089 0.000 1.055 63 K CA 2.353 58.684 56.287 0.073 0.000 0.954 63 K CB -0.303 32.241 32.500 0.074 0.000 0.732 63 K HN 0.339 nan 8.250 nan 0.000 0.458 64 H N -0.373 118.713 119.070 0.028 0.000 2.272 64 H HA 0.008 4.564 4.556 0.000 0.000 0.320 64 H C 0.751 176.099 175.328 0.034 0.000 1.072 64 H CA 1.827 57.889 56.048 0.024 0.000 1.458 64 H CB -0.198 29.571 29.762 0.012 0.000 1.456 64 H HN 0.395 nan 8.280 nan 0.000 0.551 65 T N -1.397 113.326 114.554 0.280 0.000 0.541 65 T HA -0.252 4.098 4.350 0.000 0.000 0.774 65 T C 0.752 175.489 174.700 0.062 0.000 0.992 65 T CA 1.340 63.568 62.100 0.212 0.000 4.077 65 T CB -1.196 67.762 68.868 0.151 0.000 2.303 65 T HN 0.756 nan 8.240 nan 0.000 0.398 66 G N 1.375 110.223 108.800 0.081 0.000 3.353 66 G HA2 0.398 4.358 3.960 0.000 0.000 0.247 66 G HA3 0.398 4.358 3.960 0.000 0.000 0.247 66 G C 0.233 175.126 174.900 -0.012 0.000 1.025 66 G CA 0.514 45.626 45.100 0.021 0.000 1.863 66 G HN 0.944 nan 8.290 nan 0.000 0.635 67 R N -1.193 119.242 120.500 -0.108 0.000 2.730 67 R HA -0.053 4.287 4.340 0.000 0.000 0.290 67 R C -0.047 176.252 176.300 -0.001 0.000 0.964 67 R CA 0.658 56.709 56.100 -0.083 0.000 0.782 67 R CB -1.694 28.568 30.300 -0.062 0.000 2.060 67 R HN 1.427 nan 8.270 nan 0.000 0.503 68 A N 1.648 124.478 122.820 0.016 0.000 1.246 68 A HA 0.137 4.457 4.320 0.000 0.000 0.216 68 A C -0.290 177.350 177.584 0.093 0.000 1.117 68 A CA -0.616 51.462 52.037 0.069 0.000 0.895 68 A CB 0.364 19.433 19.000 0.115 0.000 0.766 68 A HN 0.439 nan 8.150 nan 0.000 0.413 69 R N 2.268 122.814 120.500 0.076 0.000 2.710 69 R HA 0.367 4.707 4.340 0.000 0.000 0.301 69 R C -0.228 176.165 176.300 0.156 0.000 1.331 69 R CA 1.404 57.556 56.100 0.085 0.000 0.996 69 R CB -1.200 29.135 30.300 0.058 0.000 1.075 69 R HN 1.519 nan 8.270 nan 0.000 0.500 70 H N -0.026 119.061 119.070 0.029 0.000 2.987 70 H HA 0.373 4.929 4.556 0.000 0.000 0.285 70 H C -0.793 174.543 175.328 0.014 0.000 1.176 70 H CA -0.230 55.828 56.048 0.017 0.000 1.596 70 H CB 0.459 30.228 29.762 0.013 0.000 2.044 70 H HN 0.394 nan 8.280 nan 0.000 0.500 71 G N 3.171 111.656 108.800 -0.526 0.000 5.648 71 G HA2 0.182 4.142 3.960 0.000 0.000 0.192 71 G HA3 0.182 4.142 3.960 0.000 0.000 0.192 71 G C -1.238 173.458 174.900 -0.339 0.000 0.694 71 G CA -0.175 44.599 45.100 -0.544 0.000 0.654 71 G HN 0.686 nan 8.290 nan 0.000 0.324 72 D N 0.402 120.676 120.400 -0.209 0.000 2.381 72 D HA 0.316 4.956 4.640 0.000 0.000 0.235 72 D C 1.085 177.367 176.300 -0.030 0.000 1.068 72 D CA -0.687 53.273 54.000 -0.066 0.000 0.832 72 D CB 1.249 42.065 40.800 0.027 0.000 1.101 72 D HN 0.037 nan 8.370 nan 0.000 0.515 73 I N 3.744 124.248 120.570 -0.110 0.000 3.472 73 I HA 0.075 4.245 4.170 0.000 0.000 0.313 73 I C 1.557 177.646 176.117 -0.047 0.000 1.173 73 I CA 0.245 61.483 61.300 -0.103 0.000 1.198 73 I CB -0.351 37.549 38.000 -0.166 0.000 0.992 73 I HN 0.652 nan 8.210 nan 0.000 0.538 74 G N 1.396 110.196 108.800 -0.001 0.000 2.501 74 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 74 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 74 G C 1.052 175.960 174.900 0.013 0.000 1.114 74 G CA 0.430 45.534 45.100 0.007 0.000 0.757 74 G HN 0.851 nan 8.290 nan 0.000 0.559 75 A N -0.680 122.158 122.820 0.029 0.000 2.815 75 A HA -0.040 4.280 4.320 0.000 0.000 0.292 75 A C -0.952 176.669 177.584 0.062 0.000 1.457 75 A CA 0.712 52.776 52.037 0.046 0.000 0.735 75 A CB -1.767 17.242 19.000 0.014 0.000 1.056 75 A HN 0.344 nan 8.150 nan 0.000 0.474 76 P HA 0.037 nan 4.420 nan 0.000 0.269 76 P C 1.053 178.353 177.300 0.001 0.000 1.376 76 P CA 1.168 64.261 63.100 -0.011 0.000 0.775 76 P CB -0.055 31.590 31.700 -0.092 0.000 1.345 77 I N -6.850 113.756 120.570 0.060 0.000 5.007 77 I HA 0.238 4.408 4.170 0.000 0.000 0.323 77 I C 0.203 176.387 176.117 0.113 0.000 1.195 77 I CA -0.212 61.129 61.300 0.068 0.000 1.407 77 I CB -0.742 37.303 38.000 0.076 0.000 1.544 77 I HN -0.271 nan 8.210 nan 0.000 0.505 78 F N 3.749 123.697 119.950 -0.004 0.000 2.607 78 F HA 0.163 4.690 4.527 0.000 0.000 0.374 78 F C 0.942 176.734 175.800 -0.012 0.000 1.104 78 F CA 0.442 58.440 58.000 -0.004 0.000 1.296 78 F CB 0.762 39.760 39.000 -0.004 0.000 1.085 78 F HN -0.089 nan 8.300 nan 0.000 0.584 79 V N 7.054 126.737 119.914 -0.384 0.000 2.180 79 V HA 0.406 4.526 4.120 0.000 0.000 0.238 79 V C 0.446 176.442 176.094 -0.164 0.000 1.337 79 V CA 1.020 63.171 62.300 -0.249 0.000 1.338 79 V CB -0.869 30.787 31.823 -0.279 0.000 1.431 79 V HN 1.072 nan 8.190 nan 0.000 0.498 80 G N 3.308 112.122 108.800 0.023 0.000 2.465 80 G HA2 0.351 4.311 3.960 0.000 0.000 0.230 80 G HA3 0.351 4.311 3.960 0.000 0.000 0.230 80 G C -0.108 174.904 174.900 0.186 0.000 1.324 80 G CA -0.197 44.968 45.100 0.108 0.000 0.878 80 G HN 1.440 nan 8.290 nan 0.000 0.497 81 G N -1.072 107.796 108.800 0.114 0.000 2.733 81 G HA2 0.687 4.647 3.960 0.000 0.000 0.297 81 G HA3 0.687 4.647 3.960 0.000 0.000 0.297 81 G C 0.629 175.541 174.900 0.020 0.000 1.452 81 G CA 0.673 45.823 45.100 0.083 0.000 0.940 81 G HN 1.877 nan 8.290 nan 0.000 0.547 82 G N -0.029 108.763 108.800 -0.013 0.000 2.072 82 G HA2 0.118 4.078 3.960 0.000 0.000 0.242 82 G HA3 0.118 4.078 3.960 0.000 0.000 0.242 82 G C 0.641 175.502 174.900 -0.065 0.000 0.694 82 G CA 0.913 45.986 45.100 -0.044 0.000 1.084 82 G HN 1.395 nan 8.290 nan 0.000 0.350 83 V N 1.569 121.408 119.914 -0.125 0.000 4.628 83 V HA 0.741 4.861 4.120 0.000 0.000 0.179 83 V C 0.977 176.979 176.094 -0.153 0.000 1.095 83 V CA 0.299 62.531 62.300 -0.114 0.000 1.467 83 V CB 0.379 32.142 31.823 -0.099 0.000 2.058 83 V HN 0.676 nan 8.190 nan 0.000 0.397 84 V N -0.926 118.868 119.914 -0.201 0.000 3.087 84 V HA 0.515 4.635 4.120 0.000 0.000 0.306 84 V C -1.760 174.207 176.094 -0.211 0.000 1.187 84 V CA -0.561 61.648 62.300 -0.152 0.000 0.999 84 V CB 2.279 34.111 31.823 0.016 0.000 1.049 84 V HN 0.478 nan 8.190 nan 0.000 0.431 85 F N 4.137 124.104 119.950 0.029 0.000 2.606 85 F HA 0.427 4.954 4.527 0.000 0.000 0.347 85 F C 1.471 177.299 175.800 0.047 0.000 1.207 85 F CA 0.161 58.183 58.000 0.037 0.000 1.306 85 F CB 0.124 39.148 39.000 0.040 0.000 1.657 85 F HN 0.596 nan 8.300 nan 0.000 0.606 86 G N 2.027 110.917 108.800 0.150 0.000 2.524 86 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 86 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 86 G C -0.060 174.923 174.900 0.138 0.000 1.239 86 G CA 0.571 45.746 45.100 0.125 0.000 0.798 86 G HN 0.367 nan 8.290 nan 0.000 0.557 87 P HA 0.020 nan 4.420 nan 0.000 0.198 87 P C -0.076 177.282 177.300 0.096 0.000 1.020 87 P CA 0.557 63.695 63.100 0.063 0.000 0.835 87 P CB -0.032 31.683 31.700 0.026 0.000 0.659 88 K N -1.468 118.989 120.400 0.094 0.000 6.365 88 K HA -0.084 4.236 4.320 0.000 0.000 0.786 88 K C -2.153 174.476 176.600 0.049 0.000 2.401 88 K CA -0.022 56.331 56.287 0.110 0.000 1.752 88 K CB -0.880 31.720 32.500 0.166 0.000 2.498 88 K HN -0.021 nan 8.250 nan 0.000 0.213 89 P HA -0.278 nan 4.420 nan 0.000 0.218 89 P C -0.192 177.092 177.300 -0.027 0.000 1.132 89 P CA 1.740 64.842 63.100 0.003 0.000 0.968 89 P CB -0.075 31.638 31.700 0.022 0.000 0.783 90 R N 1.257 121.767 120.500 0.016 0.000 2.936 90 R HA -0.089 4.251 4.340 0.000 0.000 0.361 90 R C -0.220 176.008 176.300 -0.120 0.000 0.873 90 R CA 0.639 56.752 56.100 0.022 0.000 1.041 90 R CB -1.815 28.562 30.300 0.129 0.000 0.924 90 R HN 0.051 nan 8.270 nan 0.000 0.401 91 D N 4.971 125.201 120.400 -0.283 0.000 2.519 91 D HA 0.041 4.681 4.640 0.000 0.000 0.238 91 D C -0.651 175.187 176.300 -0.771 0.000 1.192 91 D CA 0.287 53.886 54.000 -0.668 0.000 0.835 91 D CB -0.450 40.096 40.800 -0.423 0.000 0.975 91 D HN 0.512 nan 8.370 nan 0.000 0.490 92 Y N -1.795 118.436 120.300 -0.115 0.000 2.685 92 Y HA -0.254 4.296 4.550 0.000 0.000 0.073 92 Y C 0.136 175.794 175.900 -0.404 0.000 1.831 92 Y CA -0.611 57.346 58.100 -0.239 0.000 1.271 92 Y CB -2.518 35.724 38.460 -0.363 0.000 1.918 92 Y HN -0.150 nan 8.280 nan 0.000 0.284 93 S N 4.539 120.237 115.700 -0.004 0.000 2.543 93 S HA 0.576 5.046 4.470 0.000 0.000 0.299 93 S C -0.509 174.314 174.600 0.372 0.000 1.125 93 S CA -0.720 57.520 58.200 0.067 0.000 1.098 93 S CB 0.013 63.267 63.200 0.090 0.000 1.063 93 S HN 0.468 nan 8.310 nan 0.000 0.493 94 Y N 1.061 121.485 120.300 0.207 0.000 2.446 94 Y HA 0.767 5.317 4.550 0.000 0.000 0.338 94 Y C 0.815 176.851 175.900 0.227 0.000 1.055 94 Y CA -1.078 57.169 58.100 0.246 0.000 1.101 94 Y CB 2.226 40.922 38.460 0.393 0.000 1.221 94 Y HN 0.420 nan 8.280 nan 0.000 0.460 95 T N 2.023 116.776 114.554 0.332 0.000 2.686 95 T HA 0.510 4.860 4.350 0.000 0.000 0.308 95 T C -1.996 172.795 174.700 0.151 0.000 1.667 95 T CA -0.512 61.725 62.100 0.227 0.000 0.987 95 T CB 1.335 70.302 68.868 0.165 0.000 1.652 95 T HN 0.378 nan 8.240 nan 0.000 0.496 96 L N 1.367 122.664 121.223 0.123 0.000 2.332 96 L HA 0.777 5.117 4.340 0.000 0.000 0.242 96 L C -1.746 175.168 176.870 0.073 0.000 1.127 96 L CA -1.216 53.676 54.840 0.086 0.000 0.948 96 L CB 0.770 42.876 42.059 0.079 0.000 1.553 96 L HN 0.733 nan 8.230 nan 0.000 0.419 97 P HA 0.472 nan 4.420 nan 0.000 0.330 97 P C -0.238 177.095 177.300 0.055 0.000 1.274 97 P CA -0.493 62.640 63.100 0.056 0.000 0.802 97 P CB 1.599 33.327 31.700 0.046 0.000 1.384 98 K N -0.673 119.760 120.400 0.054 0.000 2.515 98 K HA -0.097 4.223 4.320 0.000 0.000 0.196 98 K C 1.725 178.350 176.600 0.043 0.000 1.038 98 K CA 0.604 56.922 56.287 0.052 0.000 0.967 98 K CB -0.118 32.419 32.500 0.063 0.000 0.780 98 K HN 0.251 nan 8.250 nan 0.000 0.483 99 K N 0.979 121.404 120.400 0.041 0.000 2.173 99 K HA -0.166 4.154 4.320 0.000 0.000 0.207 99 K C 1.400 178.016 176.600 0.026 0.000 1.046 99 K CA 1.429 57.736 56.287 0.032 0.000 0.929 99 K CB 0.158 32.675 32.500 0.029 0.000 0.720 99 K HN -0.030 nan 8.250 nan 0.000 0.453 100 V N -1.038 118.894 119.914 0.031 0.000 3.572 100 V HA 0.131 4.251 4.120 0.000 0.000 0.260 100 V C 1.978 178.089 176.094 0.029 0.000 1.324 100 V CA 0.402 62.719 62.300 0.028 0.000 1.068 100 V CB 0.008 31.853 31.823 0.037 0.000 0.837 100 V HN 0.269 nan 8.190 nan 0.000 0.450 101 R N 1.360 121.883 120.500 0.038 0.000 2.133 101 R HA -0.250 4.090 4.340 0.000 0.000 0.247 101 R C 2.001 178.312 176.300 0.018 0.000 1.151 101 R CA 2.083 58.208 56.100 0.041 0.000 0.971 101 R CB -0.017 30.312 30.300 0.049 0.000 0.866 101 R HN 0.513 nan 8.270 nan 0.000 0.447 102 K N 0.267 120.668 120.400 0.001 0.000 2.025 102 K HA -0.019 4.301 4.320 0.000 0.000 0.211 102 K C 2.061 178.644 176.600 -0.027 0.000 1.029 102 K CA 1.195 57.465 56.287 -0.029 0.000 0.948 102 K CB -0.224 32.244 32.500 -0.054 0.000 0.768 102 K HN 0.045 nan 8.250 nan 0.000 0.446 103 K N 0.564 120.950 120.400 -0.023 0.000 2.169 103 K HA -0.271 4.049 4.320 0.000 0.000 0.213 103 K C 2.206 178.788 176.600 -0.029 0.000 1.050 103 K CA 1.789 58.061 56.287 -0.025 0.000 0.935 103 K CB -0.682 31.809 32.500 -0.015 0.000 0.722 103 K HN 0.424 nan 8.250 nan 0.000 0.468 104 G N 1.636 110.424 108.800 -0.020 0.000 2.484 104 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 104 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 104 G C 1.488 176.368 174.900 -0.033 0.000 1.219 104 G CA 0.883 45.968 45.100 -0.026 0.000 0.791 104 G HN 0.158 nan 8.290 nan 0.000 0.550 105 L N 0.981 122.193 121.223 -0.020 0.000 2.263 105 L HA -0.107 4.233 4.340 0.000 0.000 0.216 105 L C 3.265 180.111 176.870 -0.040 0.000 1.111 105 L CA 0.861 55.686 54.840 -0.026 0.000 0.773 105 L CB -0.695 41.352 42.059 -0.019 0.000 0.906 105 L HN 0.326 nan 8.230 nan 0.000 0.439 106 A N 0.452 123.246 122.820 -0.043 0.000 1.821 106 A HA -0.259 4.061 4.320 0.000 0.000 0.215 106 A C 2.274 179.828 177.584 -0.051 0.000 1.214 106 A CA 1.891 53.900 52.037 -0.047 0.000 0.608 106 A CB -0.644 18.329 19.000 -0.046 0.000 0.862 106 A HN 0.314 nan 8.150 nan 0.000 0.448 107 M N 0.388 119.954 119.600 -0.056 0.000 2.089 107 M HA -0.148 4.332 4.480 0.000 0.000 0.257 107 M C 2.068 178.326 176.300 -0.070 0.000 1.071 107 M CA 1.834 57.095 55.300 -0.065 0.000 1.096 107 M CB -0.975 31.576 32.600 -0.082 0.000 1.330 107 M HN 0.468 nan 8.290 nan 0.000 0.403 108 A N -0.364 122.410 122.820 -0.075 0.000 1.836 108 A HA -0.204 4.116 4.320 0.000 0.000 0.215 108 A C 2.235 179.783 177.584 -0.059 0.000 1.214 108 A CA 3.457 55.450 52.037 -0.072 0.000 0.636 108 A CB -1.938 17.024 19.000 -0.064 0.000 0.847 108 A HN 0.840 nan 8.150 nan 0.000 0.451 109 V N -1.898 117.983 119.914 -0.055 0.000 2.370 109 V HA -0.204 3.916 4.120 0.000 0.000 0.252 109 V C 2.559 178.624 176.094 -0.049 0.000 1.068 109 V CA 2.455 64.722 62.300 -0.054 0.000 1.061 109 V CB -1.790 30.000 31.823 -0.054 0.000 0.656 109 V HN 0.761 nan 8.190 nan 0.000 0.455 110 A N 0.482 123.274 122.820 -0.046 0.000 1.940 110 A HA -0.297 4.023 4.320 0.000 0.000 0.219 110 A C 2.006 179.567 177.584 -0.038 0.000 1.176 110 A CA 2.371 54.384 52.037 -0.040 0.000 0.631 110 A CB -0.963 18.013 19.000 -0.039 0.000 0.814 110 A HN 0.701 nan 8.150 nan 0.000 0.446 111 D N -1.115 119.259 120.400 -0.043 0.000 2.194 111 D HA -0.089 4.551 4.640 0.000 0.000 0.204 111 D C 1.932 178.210 176.300 -0.037 0.000 0.964 111 D CA 0.695 54.671 54.000 -0.039 0.000 0.846 111 D CB 0.022 40.794 40.800 -0.047 0.000 0.962 111 D HN 0.163 nan 8.370 nan 0.000 0.490 112 R N 0.292 120.766 120.500 -0.043 0.000 2.285 112 R HA 0.151 4.491 4.340 0.000 0.000 0.213 112 R C 1.705 177.980 176.300 -0.042 0.000 1.068 112 R CA 0.756 56.829 56.100 -0.045 0.000 1.004 112 R CB -0.950 29.317 30.300 -0.055 0.000 0.873 112 R HN 0.214 nan 8.270 nan 0.000 0.467 113 A N 1.038 123.836 122.820 -0.038 0.000 2.132 113 A HA 0.036 4.356 4.320 0.000 0.000 0.213 113 A C 1.461 179.029 177.584 -0.026 0.000 1.154 113 A CA 0.145 52.162 52.037 -0.033 0.000 0.753 113 A CB 0.100 19.080 19.000 -0.033 0.000 0.826 113 A HN -0.025 nan 8.150 nan 0.000 0.469 114 R N 0.129 120.614 120.500 -0.025 0.000 2.323 114 R HA 0.113 4.453 4.340 0.000 0.000 0.198 114 R C 0.646 176.936 176.300 -0.017 0.000 0.988 114 R CA 0.486 56.575 56.100 -0.019 0.000 1.041 114 R CB -0.176 30.113 30.300 -0.017 0.000 0.926 114 R HN 0.473 nan 8.270 nan 0.000 0.476 115 E N -0.281 119.906 120.200 -0.021 0.000 2.536 115 E HA 0.141 4.491 4.350 0.000 0.000 0.220 115 E C -0.231 176.356 176.600 -0.021 0.000 0.876 115 E CA 0.371 56.760 56.400 -0.019 0.000 1.190 115 E CB 1.065 30.753 29.700 -0.021 0.000 1.191 115 E HN 0.281 nan 8.360 nan 0.000 0.557 116 G N 2.885 111.669 108.800 -0.027 0.000 3.436 116 G HA2 -0.139 3.821 3.960 0.000 0.000 0.685 116 G HA3 -0.139 3.821 3.960 0.000 0.000 0.685 116 G C 0.336 175.211 174.900 -0.041 0.000 1.039 116 G CA 0.040 45.122 45.100 -0.030 0.000 0.879 116 G HN -0.039 nan 8.290 nan 0.000 0.478 117 K N 0.893 121.265 120.400 -0.048 0.000 2.273 117 K HA 0.539 4.859 4.320 0.000 0.000 0.206 117 K C 1.439 177.998 176.600 -0.069 0.000 1.072 117 K CA 1.092 57.341 56.287 -0.062 0.000 0.953 117 K CB -0.167 32.294 32.500 -0.064 0.000 1.043 117 K HN 1.250 nan 8.250 nan 0.000 0.477 118 L N -1.307 119.879 121.223 -0.062 0.000 0.586 118 L HA -0.192 4.148 4.340 0.000 0.000 0.356 118 L C -0.306 176.523 176.870 -0.069 0.000 0.923 118 L CA -0.053 54.746 54.840 -0.069 0.000 1.223 118 L CB -0.642 41.363 42.059 -0.090 0.000 0.017 118 L HN 0.207 nan 8.230 nan 0.000 0.091 119 L N -1.590 119.593 121.223 -0.066 0.000 4.194 119 L HA 0.387 4.727 4.340 0.000 0.000 0.409 119 L C 1.202 178.042 176.870 -0.050 0.000 1.084 119 L CA 0.691 55.497 54.840 -0.057 0.000 1.510 119 L CB 0.048 42.083 42.059 -0.040 0.000 1.780 119 L HN 0.618 nan 8.230 nan 0.000 0.634 120 L N 0.227 121.420 121.223 -0.051 0.000 2.731 120 L HA -0.542 3.798 4.340 0.000 0.000 0.208 120 L C 1.964 178.832 176.870 -0.004 0.000 1.151 120 L CA 3.080 57.903 54.840 -0.028 0.000 0.823 120 L CB -0.418 41.614 42.059 -0.045 0.000 0.969 120 L HN 0.359 nan 8.230 nan 0.000 0.432 121 V N -3.221 116.684 119.914 -0.016 0.000 0.414 121 V HA -0.323 3.797 4.120 0.000 0.000 0.092 121 V C 0.288 176.389 176.094 0.012 0.000 2.653 121 V CA 2.300 64.599 62.300 -0.002 0.000 3.769 121 V CB -0.704 31.128 31.823 0.016 0.000 1.032 121 V HN 0.830 nan 8.190 nan 0.000 1.086 122 E N -0.655 119.562 120.200 0.029 0.000 2.481 122 E HA 0.650 5.000 4.350 0.000 0.000 0.301 122 E C -0.853 175.794 176.600 0.078 0.000 0.948 122 E CA 0.525 56.954 56.400 0.049 0.000 0.804 122 E CB 1.679 31.412 29.700 0.056 0.000 1.265 122 E HN 1.404 nan 8.360 nan 0.000 0.406 123 A N 3.190 126.071 122.820 0.102 0.000 2.809 123 A HA 0.740 5.060 4.320 0.000 0.000 0.310 123 A C -2.113 175.591 177.584 0.199 0.000 1.138 123 A CA -0.605 51.529 52.037 0.163 0.000 0.610 123 A CB 0.714 19.853 19.000 0.232 0.000 1.432 123 A HN 0.448 nan 8.150 nan 0.000 0.597 124 F N -0.384 119.571 119.950 0.009 0.000 2.520 124 F HA 0.690 5.217 4.527 0.000 0.000 0.322 124 F C 0.602 176.254 175.800 -0.246 0.000 1.103 124 F CA 0.099 58.033 58.000 -0.109 0.000 0.926 124 F CB 2.253 41.173 39.000 -0.133 0.000 1.154 124 F HN 0.821 nan 8.300 nan 0.000 0.453 125 A N 3.144 125.386 122.820 -0.963 0.000 2.127 125 A HA 0.741 5.061 4.320 0.000 0.000 0.204 125 A C 0.856 177.691 177.584 -1.248 0.000 1.243 125 A CA 0.641 52.050 52.037 -1.047 0.000 0.887 125 A CB -0.439 17.970 19.000 -0.986 0.000 0.933 125 A HN 1.586 nan 8.150 nan 0.000 0.479 126 G N -1.418 106.276 108.800 -1.844 0.000 2.366 126 G HA2 0.195 4.155 3.960 0.000 0.000 0.190 126 G HA3 0.195 4.155 3.960 0.000 0.000 0.190 126 G C -0.903 173.651 174.900 -0.577 0.000 1.299 126 G CA -0.130 44.241 45.100 -1.214 0.000 1.056 126 G HN 0.569 nan 8.290 nan 0.000 0.468 127 V N 2.274 122.155 119.914 -0.056 0.000 2.382 127 V HA 0.124 4.244 4.120 0.000 0.000 0.250 127 V C 1.023 177.268 176.094 0.251 0.000 1.069 127 V CA 0.341 62.710 62.300 0.116 0.000 1.130 127 V CB -0.473 31.412 31.823 0.104 0.000 1.165 127 V HN 0.518 nan 8.190 nan 0.000 0.483 128 N N 4.132 122.972 118.700 0.233 0.000 2.950 128 N HA 0.049 4.789 4.740 0.000 0.000 0.329 128 N C 1.150 176.878 175.510 0.363 0.000 1.197 128 N CA 0.389 53.713 53.050 0.455 0.000 1.168 128 N CB 0.116 38.740 38.487 0.229 0.000 1.414 128 N HN 0.889 nan 8.380 nan 0.000 0.554 129 G N 0.002 108.900 108.800 0.163 0.000 3.408 129 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 129 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 129 G C -0.004 174.720 174.900 -0.294 0.000 1.557 129 G CA -0.308 44.740 45.100 -0.086 0.000 0.801 129 G HN 0.144 nan 8.290 nan 0.000 0.883 130 K N 2.069 122.338 120.400 -0.219 0.000 2.350 130 K HA 0.500 4.820 4.320 0.000 0.000 0.279 130 K C 1.491 177.865 176.600 -0.377 0.000 1.027 130 K CA 0.621 56.777 56.287 -0.217 0.000 0.969 130 K CB 0.773 33.228 32.500 -0.074 0.000 0.954 130 K HN 0.078 nan 8.250 nan 0.000 0.474 131 T N 4.269 118.661 114.554 -0.271 0.000 2.516 131 T HA -0.239 4.111 4.350 0.000 0.000 0.261 131 T C 0.993 175.633 174.700 -0.101 0.000 1.130 131 T CA 2.280 64.247 62.100 -0.221 0.000 1.193 131 T CB -0.298 68.499 68.868 -0.118 0.000 0.864 131 T HN 0.768 nan 8.240 nan 0.000 0.410 132 K N 1.238 121.616 120.400 -0.038 0.000 2.555 132 K HA 0.050 4.370 4.320 0.000 0.000 0.193 132 K C 1.810 178.451 176.600 0.069 0.000 1.032 132 K CA 0.895 57.194 56.287 0.021 0.000 1.004 132 K CB 0.076 32.579 32.500 0.006 0.000 0.804 132 K HN 0.236 nan 8.250 nan 0.000 0.496 133 E N 0.973 121.231 120.200 0.098 0.000 2.051 133 E HA -0.071 4.279 4.350 0.000 0.000 0.189 133 E C 1.132 177.925 176.600 0.322 0.000 0.979 133 E CA 1.088 57.595 56.400 0.178 0.000 0.803 133 E CB -0.089 29.744 29.700 0.221 0.000 0.761 133 E HN 0.319 nan 8.360 nan 0.000 0.451 134 F N 0.739 120.685 119.950 -0.007 0.000 2.451 134 F HA -0.042 4.485 4.527 0.000 0.000 0.299 134 F C 2.054 177.920 175.800 0.111 0.000 1.101 134 F CA 0.344 58.384 58.000 0.066 0.000 1.436 134 F CB -0.767 38.265 39.000 0.053 0.000 1.074 134 F HN 0.165 nan 8.300 nan 0.000 0.553 135 L N 0.858 122.233 121.223 0.253 0.000 2.046 135 L HA -0.121 4.219 4.340 0.000 0.000 0.208 135 L C 2.161 179.125 176.870 0.156 0.000 1.077 135 L CA 2.153 57.084 54.840 0.151 0.000 0.747 135 L CB -1.325 40.782 42.059 0.081 0.000 0.896 135 L HN 0.142 nan 8.230 nan 0.000 0.432 136 A N -1.531 121.375 122.820 0.144 0.000 2.178 136 A HA -0.257 4.063 4.320 0.000 0.000 0.218 136 A C 1.988 179.716 177.584 0.240 0.000 1.157 136 A CA 1.153 53.259 52.037 0.115 0.000 0.689 136 A CB -1.073 17.942 19.000 0.026 0.000 0.787 136 A HN 0.805 nan 8.150 nan 0.000 0.465 137 W N -1.588 119.701 121.300 -0.018 0.000 3.127 137 W HA 0.371 5.031 4.660 0.000 0.000 0.344 137 W C 1.732 178.245 176.519 -0.010 0.000 1.151 137 W CA 0.252 57.569 57.345 -0.047 0.000 1.765 137 W CB 0.550 29.930 29.460 -0.132 0.000 1.085 137 W HN 0.420 nan 8.180 nan 0.000 0.596 138 A N 0.713 123.658 122.820 0.209 0.000 1.901 138 A HA -0.100 4.220 4.320 0.000 0.000 0.210 138 A C 1.802 179.411 177.584 0.042 0.000 1.208 138 A CA 1.257 53.336 52.037 0.071 0.000 0.644 138 A CB -0.352 18.685 19.000 0.062 0.000 0.863 138 A HN 0.283 nan 8.150 nan 0.000 0.454 139 K N -0.431 120.014 120.400 0.075 0.000 2.400 139 K HA 0.180 4.500 4.320 0.000 0.000 0.194 139 K C 1.158 177.814 176.600 0.092 0.000 1.033 139 K CA 1.158 57.477 56.287 0.052 0.000 1.021 139 K CB 0.158 32.679 32.500 0.035 0.000 0.808 139 K HN 0.396 nan 8.250 nan 0.000 0.505 140 E N -0.267 120.046 120.200 0.189 0.000 2.481 140 E HA 0.166 4.516 4.350 0.000 0.000 0.198 140 E C 1.085 177.866 176.600 0.302 0.000 1.027 140 E CA 0.152 56.722 56.400 0.284 0.000 0.900 140 E CB 0.512 30.424 29.700 0.354 0.000 0.993 140 E HN 0.492 nan 8.360 nan 0.000 0.482 141 A N -0.515 122.308 122.820 0.005 0.000 1.963 141 A HA 0.430 4.750 4.320 0.000 0.000 0.207 141 A C 1.697 179.182 177.584 -0.165 0.000 1.243 141 A CA 1.045 52.864 52.037 -0.362 0.000 0.728 141 A CB 0.400 18.965 19.000 -0.724 0.000 0.895 141 A HN 0.334 nan 8.150 nan 0.000 0.467 142 G N -1.857 106.894 108.800 -0.081 0.000 3.134 142 G HA2 -0.016 3.944 3.960 0.000 0.000 0.195 142 G HA3 -0.016 3.944 3.960 0.000 0.000 0.195 142 G C -0.203 174.692 174.900 -0.009 0.000 1.054 142 G CA -0.110 44.968 45.100 -0.036 0.000 0.828 142 G HN 0.267 nan 8.290 nan 0.000 0.462 143 L N 1.823 123.048 121.223 0.003 0.000 2.461 143 L HA 0.726 5.066 4.340 0.000 0.000 0.272 143 L C -0.036 176.855 176.870 0.034 0.000 1.197 143 L CA 0.237 55.144 54.840 0.111 0.000 0.836 143 L CB 0.809 42.989 42.059 0.202 0.000 1.105 143 L HN 0.306 nan 8.230 nan 0.000 0.477 144 D N -0.204 120.183 120.400 -0.022 0.000 2.734 144 D HA 0.273 4.913 4.640 0.000 0.000 0.224 144 D C -0.251 175.544 176.300 -0.842 0.000 1.222 144 D CA -0.082 53.619 54.000 -0.498 0.000 0.761 144 D CB 1.573 42.222 40.800 -0.252 0.000 1.569 144 D HN 0.691 nan 8.370 nan 0.000 0.477 145 G N 1.357 109.272 108.800 -1.475 0.000 2.919 145 G HA2 0.178 4.138 3.960 0.000 0.000 0.332 145 G HA3 0.178 4.138 3.960 0.000 0.000 0.332 145 G C 0.709 175.592 174.900 -0.027 0.000 0.213 145 G CA 1.640 46.082 45.100 -1.096 0.000 1.223 145 G HN 0.542 nan 8.290 nan 0.000 0.304 146 S N 1.411 117.575 115.700 0.774 0.000 7.265 146 S HA -0.089 4.381 4.470 0.000 0.000 0.046 146 S C 1.591 176.417 174.600 0.377 0.000 1.477 146 S CA 0.898 59.398 58.200 0.501 0.000 1.050 146 S CB -1.038 62.318 63.200 0.261 0.000 1.127 146 S HN 0.529 nan 8.310 nan 0.000 0.539 147 E N 2.016 122.384 120.200 0.280 0.000 2.204 147 E HA 0.211 4.561 4.350 0.000 0.000 0.195 147 E C 0.469 176.875 176.600 -0.322 0.000 0.990 147 E CA 0.940 57.323 56.400 -0.029 0.000 0.821 147 E CB -0.039 29.648 29.700 -0.022 0.000 0.750 147 E HN 0.551 nan 8.360 nan 0.000 0.477 148 S N -0.846 114.333 115.700 -0.870 0.000 3.215 148 S HA -0.135 4.335 4.470 0.000 0.000 0.857 148 S C -0.496 173.637 174.600 -0.778 0.000 1.076 148 S CA 0.147 57.641 58.200 -1.178 0.000 1.173 148 S CB -0.419 62.413 63.200 -0.612 0.000 0.827 148 S HN 0.586 nan 8.310 nan 0.000 0.258 149 V N 5.831 125.291 119.914 -0.757 0.000 3.102 149 V HA 0.956 5.076 4.120 0.000 0.000 0.312 149 V C -1.381 174.554 176.094 -0.265 0.000 1.135 149 V CA -0.910 61.140 62.300 -0.416 0.000 1.022 149 V CB 2.028 33.645 31.823 -0.345 0.000 1.056 149 V HN 0.953 nan 8.190 nan 0.000 0.436 150 L N 4.383 125.490 121.223 -0.193 0.000 2.393 150 L HA 0.779 5.119 4.340 0.000 0.000 0.260 150 L C -0.682 176.108 176.870 -0.133 0.000 1.002 150 L CA -0.492 54.255 54.840 -0.154 0.000 0.818 150 L CB 1.488 43.452 42.059 -0.158 0.000 1.369 150 L HN 1.048 nan 8.230 nan 0.000 0.412 151 L N 0.002 121.150 121.223 -0.124 0.000 2.591 151 L HA 0.816 5.156 4.340 0.000 0.000 0.257 151 L C -1.306 175.476 176.870 -0.147 0.000 0.935 151 L CA -0.844 53.921 54.840 -0.125 0.000 0.873 151 L CB 2.168 44.167 42.059 -0.101 0.000 1.397 151 L HN 0.267 nan 8.230 nan 0.000 0.414 152 V N 1.967 121.765 119.914 -0.194 0.000 2.409 152 V HA 0.848 4.968 4.120 0.000 0.000 0.291 152 V C -0.391 175.501 176.094 -0.336 0.000 1.020 152 V CA 0.643 62.769 62.300 -0.291 0.000 0.848 152 V CB 1.878 33.458 31.823 -0.406 0.000 0.990 152 V HN 1.013 nan 8.190 nan 0.000 0.430 153 T N 2.364 116.736 114.554 -0.304 0.000 3.050 153 T HA 0.430 4.780 4.350 0.000 0.000 0.310 153 T C 0.636 175.193 174.700 -0.237 0.000 0.978 153 T CA 0.062 62.012 62.100 -0.251 0.000 1.013 153 T CB 1.207 70.016 68.868 -0.098 0.000 1.000 153 T HN 0.893 nan 8.240 nan 0.000 0.447 154 G N 2.478 111.092 108.800 -0.309 0.000 3.061 154 G HA2 0.108 4.068 3.960 0.000 0.000 0.208 154 G HA3 0.108 4.068 3.960 0.000 0.000 0.208 154 G C 0.288 175.246 174.900 0.097 0.000 1.175 154 G CA -0.571 44.493 45.100 -0.059 0.000 0.812 154 G HN 0.894 nan 8.290 nan 0.000 0.523 155 N N -0.725 118.008 118.700 0.056 0.000 2.422 155 N HA 0.247 4.987 4.740 0.000 0.000 0.266 155 N C 0.604 176.157 175.510 0.072 0.000 1.007 155 N CA -0.622 52.477 53.050 0.082 0.000 0.941 155 N CB 1.437 39.974 38.487 0.083 0.000 1.115 155 N HN 0.105 nan 8.380 nan 0.000 0.492 156 E N 1.132 121.377 120.200 0.074 0.000 2.396 156 E HA -0.154 4.196 4.350 0.000 0.000 0.200 156 E C 0.851 177.489 176.600 0.062 0.000 1.023 156 E CA 0.670 57.107 56.400 0.062 0.000 0.857 156 E CB -0.231 29.503 29.700 0.057 0.000 0.775 156 E HN 0.658 nan 8.360 nan 0.000 0.525 157 L N -0.092 121.178 121.223 0.078 0.000 2.005 157 L HA -0.142 4.198 4.340 0.000 0.000 0.207 157 L C 2.518 179.459 176.870 0.119 0.000 1.072 157 L CA 0.708 55.605 54.840 0.095 0.000 0.744 157 L CB -0.749 41.377 42.059 0.112 0.000 0.895 157 L HN 0.024 nan 8.230 nan 0.000 0.433 158 V N 0.180 120.177 119.914 0.138 0.000 2.594 158 V HA -0.245 3.875 4.120 0.000 0.000 0.253 158 V C 2.750 178.905 176.094 0.102 0.000 1.069 158 V CA 1.531 63.943 62.300 0.187 0.000 1.082 158 V CB -0.416 31.498 31.823 0.151 0.000 0.680 158 V HN 0.383 nan 8.190 nan 0.000 0.469 159 R N 0.735 121.271 120.500 0.059 0.000 2.082 159 R HA -0.125 4.215 4.340 0.000 0.000 0.228 159 R C 2.073 178.375 176.300 0.003 0.000 1.140 159 R CA 1.888 58.004 56.100 0.027 0.000 0.920 159 R CB -0.556 29.761 30.300 0.029 0.000 0.828 159 R HN 0.579 nan 8.270 nan 0.000 0.430 160 R N 0.722 121.224 120.500 0.003 0.000 2.386 160 R HA 0.149 4.489 4.340 0.000 0.000 0.216 160 R C 1.001 177.262 176.300 -0.064 0.000 1.119 160 R CA 0.705 56.792 56.100 -0.022 0.000 1.158 160 R CB 0.138 30.433 30.300 -0.007 0.000 1.057 160 R HN 0.175 nan 8.270 nan 0.000 0.489 161 A N 0.709 123.474 122.820 -0.091 0.000 1.988 161 A HA 0.386 4.706 4.320 0.000 0.000 0.198 161 A C 2.078 179.445 177.584 -0.362 0.000 1.507 161 A CA 0.394 52.271 52.037 -0.266 0.000 0.901 161 A CB -0.096 18.783 19.000 -0.202 0.000 1.007 161 A HN 0.351 nan 8.150 nan 0.000 0.502 162 A N 0.710 123.428 122.820 -0.171 0.000 2.067 162 A HA 0.163 4.483 4.320 0.000 0.000 0.217 162 A C 1.659 179.194 177.584 -0.082 0.000 1.156 162 A CA 1.260 53.234 52.037 -0.105 0.000 0.683 162 A CB -0.552 18.454 19.000 0.010 0.000 0.808 162 A HN 0.749 nan 8.150 nan 0.000 0.455 163 R N -0.597 119.857 120.500 -0.076 0.000 3.574 163 R HA -0.324 4.016 4.340 0.000 0.000 0.550 163 R C 0.259 176.538 176.300 -0.036 0.000 0.241 163 R CA 1.823 57.889 56.100 -0.056 0.000 1.680 163 R CB -1.646 28.610 30.300 -0.073 0.000 0.852 163 R HN 0.463 nan 8.270 nan 0.000 0.613 164 N N 2.210 120.889 118.700 -0.035 0.000 2.408 164 N HA 0.227 4.967 4.740 0.000 0.000 0.257 164 N C -0.476 175.031 175.510 -0.005 0.000 1.064 164 N CA -0.482 52.559 53.050 -0.016 0.000 0.952 164 N CB 0.742 39.221 38.487 -0.013 0.000 1.093 164 N HN 0.454 nan 8.380 nan 0.000 0.490 165 L N 3.014 124.242 121.223 0.009 0.000 2.475 165 L HA 0.542 4.882 4.340 0.000 0.000 0.253 165 L C -2.435 174.474 176.870 0.065 0.000 1.137 165 L CA -1.899 52.961 54.840 0.034 0.000 1.058 165 L CB -0.317 41.755 42.059 0.023 0.000 1.382 165 L HN 0.404 nan 8.230 nan 0.000 0.416 166 P HA 0.088 nan 4.420 nan 0.000 0.277 166 P C 0.038 177.488 177.300 0.251 0.000 1.354 166 P CA 0.403 63.572 63.100 0.115 0.000 0.891 166 P CB 0.749 32.491 31.700 0.071 0.000 1.058 167 W N 2.193 123.484 121.300 -0.015 0.000 0.378 167 W HA -0.185 4.475 4.660 0.000 0.000 0.220 167 W C -0.563 175.943 176.519 -0.022 0.000 0.934 167 W CA 1.200 58.535 57.345 -0.016 0.000 0.333 167 W CB -1.488 27.963 29.460 -0.015 0.000 1.930 167 W HN 0.305 nan 8.180 nan 0.000 0.910 168 V N -2.665 117.283 119.914 0.056 0.000 3.204 168 V HA 0.826 4.946 4.120 0.000 0.000 0.308 168 V C -0.006 176.056 176.094 -0.053 0.000 1.324 168 V CA -0.106 62.160 62.300 -0.057 0.000 1.042 168 V CB 0.441 32.262 31.823 -0.003 0.000 1.167 168 V HN 0.076 nan 8.190 nan 0.000 0.478 169 V N -0.766 119.107 119.914 -0.070 0.000 2.635 169 V HA 0.320 4.440 4.120 0.000 0.000 0.233 169 V C 0.823 176.887 176.094 -0.051 0.000 1.097 169 V CA 1.591 63.846 62.300 -0.075 0.000 1.134 169 V CB 0.337 32.093 31.823 -0.112 0.000 0.841 169 V HN 1.470 nan 8.190 nan 0.000 0.496 170 T N 1.407 115.933 114.554 -0.047 0.000 1.004 170 T HA -0.152 4.198 4.350 0.000 0.000 0.725 170 T C -0.966 173.702 174.700 -0.054 0.000 0.981 170 T CA 1.012 63.093 62.100 -0.032 0.000 3.835 170 T CB -1.084 67.777 68.868 -0.010 0.000 2.176 170 T HN 0.671 nan 8.240 nan 0.000 0.393 171 L N 2.095 123.273 121.223 -0.075 0.000 2.211 171 L HA 0.963 5.303 4.340 0.000 0.000 0.259 171 L C 0.565 177.386 176.870 -0.081 0.000 1.031 171 L CA 0.245 55.033 54.840 -0.087 0.000 0.877 171 L CB 1.540 43.521 42.059 -0.130 0.000 1.457 171 L HN 0.719 nan 8.230 nan 0.000 0.466 172 A N -0.222 122.559 122.820 -0.066 0.000 1.742 172 A HA 0.531 4.851 4.320 0.000 0.000 0.167 172 A C -2.276 175.314 177.584 0.009 0.000 1.913 172 A CA 0.229 52.245 52.037 -0.034 0.000 1.331 172 A CB -0.778 18.241 19.000 0.030 0.000 0.968 172 A HN 0.559 nan 8.150 nan 0.000 0.739 173 P HA 0.145 nan 4.420 nan 0.000 0.320 173 P C -0.825 176.758 177.300 0.470 0.000 1.421 173 P CA 0.359 63.717 63.100 0.431 0.000 0.868 173 P CB -0.094 31.769 31.700 0.271 0.000 2.140 174 E N -0.022 120.415 120.200 0.396 0.000 2.683 174 E HA 0.399 4.749 4.350 0.000 0.000 0.224 174 E C 0.293 177.001 176.600 0.179 0.000 1.046 174 E CA -0.641 55.984 56.400 0.376 0.000 0.811 174 E CB 0.377 30.312 29.700 0.392 0.000 1.296 174 E HN 0.321 nan 8.360 nan 0.000 0.421 175 G N 1.924 110.787 108.800 0.105 0.000 3.199 175 G HA2 0.409 4.369 3.960 0.000 0.000 0.184 175 G HA3 0.409 4.369 3.960 0.000 0.000 0.184 175 G C 0.082 175.013 174.900 0.052 0.000 1.974 175 G CA -0.395 44.742 45.100 0.061 0.000 0.885 175 G HN 0.492 nan 8.290 nan 0.000 0.575 176 L N 0.035 121.249 121.223 -0.015 0.000 4.815 176 L HA 0.085 4.425 4.340 0.000 0.000 0.229 176 L C -1.426 175.309 176.870 -0.224 0.000 1.113 176 L CA -0.471 54.358 54.840 -0.019 0.000 1.359 176 L CB -0.284 41.837 42.059 0.102 0.000 1.779 176 L HN 0.349 nan 8.230 nan 0.000 0.674 177 N N 0.979 119.412 118.700 -0.444 0.000 2.376 177 N HA 0.121 4.861 4.740 0.000 0.000 0.249 177 N C 1.643 176.803 175.510 -0.583 0.000 1.140 177 N CA 0.436 52.900 53.050 -0.977 0.000 0.870 177 N CB 0.740 38.857 38.487 -0.618 0.000 1.124 177 N HN 0.493 nan 8.380 nan 0.000 0.505 178 V N -1.847 117.945 119.914 -0.203 0.000 2.439 178 V HA -0.388 3.732 4.120 0.000 0.000 0.253 178 V C 1.563 177.715 176.094 0.098 0.000 1.074 178 V CA 1.375 63.671 62.300 -0.005 0.000 1.076 178 V CB -1.533 30.338 31.823 0.080 0.000 0.664 178 V HN 0.366 nan 8.190 nan 0.000 0.461 179 Y N 3.321 123.610 120.300 -0.019 0.000 1.931 179 Y HA -0.437 4.113 4.550 0.000 0.000 0.240 179 Y C 2.709 178.594 175.900 -0.024 0.000 1.189 179 Y CA 1.783 59.875 58.100 -0.013 0.000 1.059 179 Y CB -1.470 36.983 38.460 -0.011 0.000 0.880 179 Y HN 0.471 nan 8.280 nan 0.000 0.507 180 D N 0.142 120.597 120.400 0.092 0.000 2.144 180 D HA -0.185 4.455 4.640 0.000 0.000 0.199 180 D C 1.823 178.096 176.300 -0.045 0.000 0.984 180 D CA 1.234 55.235 54.000 0.001 0.000 0.834 180 D CB -0.480 40.289 40.800 -0.052 0.000 0.955 180 D HN 0.299 nan 8.370 nan 0.000 0.465 181 I N 1.594 122.123 120.570 -0.069 0.000 2.361 181 I HA -0.194 3.976 4.170 0.000 0.000 0.251 181 I C 2.330 178.416 176.117 -0.051 0.000 1.133 181 I CA 0.913 62.162 61.300 -0.085 0.000 1.413 181 I CB -0.438 37.505 38.000 -0.095 0.000 1.073 181 I HN 0.165 nan 8.210 nan 0.000 0.424 182 V N 0.021 119.931 119.914 -0.007 0.000 2.287 182 V HA -0.206 3.914 4.120 0.000 0.000 0.248 182 V C 2.418 178.512 176.094 -0.001 0.000 1.053 182 V CA 1.574 63.879 62.300 0.008 0.000 1.027 182 V CB -0.915 30.936 31.823 0.048 0.000 0.646 182 V HN 0.275 nan 8.190 nan 0.000 0.447 183 R N 1.322 121.821 120.500 -0.001 0.000 2.319 183 R HA 0.168 4.508 4.340 0.000 0.000 0.204 183 R C 1.031 177.304 176.300 -0.046 0.000 0.954 183 R CA 0.909 57.004 56.100 -0.009 0.000 1.066 183 R CB -0.651 29.650 30.300 0.003 0.000 0.991 183 R HN 0.928 nan 8.270 nan 0.000 0.486 184 T N -4.404 110.106 114.554 -0.073 0.000 2.538 184 T HA 0.514 4.864 4.350 0.000 0.000 0.237 184 T C 0.234 174.861 174.700 -0.122 0.000 0.818 184 T CA -0.512 61.510 62.100 -0.129 0.000 1.193 184 T CB 1.965 70.714 68.868 -0.197 0.000 1.497 184 T HN -0.065 nan 8.240 nan 0.000 0.503 185 E N -0.701 119.399 120.200 -0.166 0.000 3.581 185 E HA 0.366 4.716 4.350 0.000 0.000 0.213 185 E C -0.722 175.785 176.600 -0.154 0.000 1.220 185 E CA -0.646 55.673 56.400 -0.136 0.000 1.133 185 E CB 0.219 29.852 29.700 -0.112 0.000 3.030 185 E HN 0.540 nan 8.360 nan 0.000 0.740 186 R N 1.226 121.623 120.500 -0.171 0.000 2.465 186 R HA 0.004 4.344 4.340 0.000 0.000 0.273 186 R C -0.279 175.931 176.300 -0.149 0.000 0.952 186 R CA 0.962 56.970 56.100 -0.153 0.000 1.103 186 R CB -0.388 29.813 30.300 -0.165 0.000 0.861 186 R HN 0.278 nan 8.270 nan 0.000 0.425 187 L N 0.433 121.584 121.223 -0.121 0.000 2.765 187 L HA 0.620 4.960 4.340 0.000 0.000 0.263 187 L C -0.962 175.843 176.870 -0.107 0.000 1.068 187 L CA -1.044 53.727 54.840 -0.116 0.000 0.903 187 L CB 2.284 44.279 42.059 -0.107 0.000 1.512 187 L HN 0.274 nan 8.230 nan 0.000 0.404 188 V N 1.161 121.010 119.914 -0.108 0.000 3.077 188 V HA 0.549 4.669 4.120 0.000 0.000 0.299 188 V C -0.942 175.087 176.094 -0.109 0.000 1.276 188 V CA -0.483 61.756 62.300 -0.102 0.000 0.993 188 V CB 2.379 34.137 31.823 -0.108 0.000 1.076 188 V HN 0.791 nan 8.190 nan 0.000 0.434 189 M N 1.404 120.948 119.600 -0.093 0.000 2.761 189 M HA 0.721 5.201 4.480 0.000 0.000 0.305 189 M C -1.092 175.147 176.300 -0.102 0.000 1.235 189 M CA -0.547 54.689 55.300 -0.107 0.000 0.850 189 M CB 2.265 34.827 32.600 -0.064 0.000 1.744 189 M HN 0.551 nan 8.290 nan 0.000 0.480 190 D N 2.889 123.201 120.400 -0.145 0.000 2.499 190 D HA 0.485 5.125 4.640 0.000 0.000 0.225 190 D C -0.774 175.591 176.300 0.107 0.000 1.124 190 D CA -0.131 53.818 54.000 -0.086 0.000 0.938 190 D CB 0.090 40.689 40.800 -0.336 0.000 1.014 190 D HN 0.774 nan 8.370 nan 0.000 0.517 191 L N 2.258 123.535 121.223 0.090 0.000 0.651 191 L HA -0.265 4.075 4.340 0.000 0.000 0.358 191 L C 1.101 178.047 176.870 0.127 0.000 1.004 191 L CA -0.007 54.905 54.840 0.119 0.000 1.222 191 L CB -0.194 41.962 42.059 0.161 0.000 0.111 191 L HN 0.334 nan 8.230 nan 0.000 0.117 192 D N 1.288 121.740 120.400 0.087 0.000 2.265 192 D HA -0.111 4.529 4.640 0.000 0.000 0.208 192 D C 1.731 178.092 176.300 0.102 0.000 0.977 192 D CA 1.622 55.666 54.000 0.073 0.000 0.871 192 D CB 0.310 41.141 40.800 0.051 0.000 0.925 192 D HN 0.630 nan 8.370 nan 0.000 0.485 193 A N 0.014 122.912 122.820 0.129 0.000 1.898 193 A HA -0.170 4.150 4.320 0.000 0.000 0.216 193 A C 2.140 179.822 177.584 0.163 0.000 1.181 193 A CA 1.016 53.135 52.037 0.135 0.000 0.620 193 A CB -1.126 17.940 19.000 0.110 0.000 0.819 193 A HN 0.507 nan 8.150 nan 0.000 0.442 194 W N 1.769 123.087 121.300 0.030 0.000 2.381 194 W HA -0.167 4.493 4.660 0.000 0.000 0.301 194 W C 2.224 178.747 176.519 0.006 0.000 1.205 194 W CA 1.843 59.202 57.345 0.024 0.000 1.285 194 W CB -0.328 29.141 29.460 0.015 0.000 1.133 194 W HN 0.746 nan 8.180 nan 0.000 0.521 195 E N 0.610 120.981 120.200 0.285 0.000 2.273 195 E HA -0.166 4.184 4.350 0.000 0.000 0.198 195 E C 0.614 177.236 176.600 0.036 0.000 1.002 195 E CA 1.383 57.863 56.400 0.133 0.000 0.828 195 E CB -0.451 29.271 29.700 0.038 0.000 0.747 195 E HN -0.133 nan 8.360 nan 0.000 0.491 196 V N 1.218 121.156 119.914 0.040 0.000 3.108 196 V HA -0.142 3.978 4.120 0.000 0.000 0.431 196 V C -0.105 175.839 176.094 -0.251 0.000 0.680 196 V CA 0.197 62.507 62.300 0.017 0.000 1.948 196 V CB -1.859 29.967 31.823 0.005 0.000 2.432 196 V HN 0.677 nan 8.190 nan 0.000 0.487 197 F N 0.000 119.962 119.950 0.020 0.000 2.286 197 F HA 0.000 4.527 4.527 0.000 0.000 0.279 197 F CA 0.000 58.010 58.000 0.016 0.000 1.383 197 F CB 0.000 39.003 39.000 0.005 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574