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 1gtp_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 S N -1.147 114.558 115.700 0.009 0.000 6.462 2 S HA 0.140 nan 4.470 nan 0.000 0.096 2 S C -1.099 173.510 174.600 0.015 0.000 1.299 2 S CA 0.229 58.437 58.200 0.012 0.000 1.233 2 S CB 0.771 63.974 63.200 0.006 0.000 1.853 2 S HN -0.344 7.970 8.310 0.007 0.000 0.591 3 L N 2.427 123.651 121.223 0.001 0.000 2.331 3 L HA 0.232 nan 4.340 nan 0.000 0.275 3 L C -0.281 176.579 176.870 -0.016 0.000 1.022 3 L CA -0.591 54.246 54.840 -0.005 0.000 0.812 3 L CB 1.560 43.596 42.059 -0.038 0.000 1.257 3 L HN -0.221 8.005 8.230 -0.007 0.000 0.435 4 S N 2.922 118.614 115.700 -0.013 0.000 2.624 4 S HA 0.123 nan 4.470 nan 0.000 0.263 4 S C 0.784 175.356 174.600 -0.047 0.000 1.287 4 S CA -0.644 57.549 58.200 -0.012 0.000 0.990 4 S CB 1.217 64.431 63.200 0.023 0.000 0.950 4 S HN 0.281 8.591 8.310 0.000 0.000 0.561 5 K N 2.306 122.686 120.400 -0.033 0.000 2.063 5 K HA -0.364 nan 4.320 nan 0.000 0.208 5 K C 2.307 178.861 176.600 -0.077 0.000 1.048 5 K CA 3.517 59.777 56.287 -0.045 0.000 0.928 5 K CB -0.243 32.242 32.500 -0.024 0.000 0.713 5 K HN 0.668 8.909 8.250 -0.015 0.000 0.442 6 E N -1.089 119.071 120.200 -0.066 0.000 2.038 6 E HA -0.298 nan 4.350 nan 0.000 0.195 6 E C 2.033 178.413 176.600 -0.367 0.000 1.000 6 E CA 3.072 59.408 56.400 -0.107 0.000 0.803 6 E CB -0.883 28.850 29.700 0.054 0.000 0.750 6 E HN 0.145 8.483 8.360 -0.026 0.006 0.448 7 A N -1.129 121.400 122.820 -0.486 0.000 1.917 7 A HA -0.335 nan 4.320 nan 0.000 0.219 7 A C 2.101 179.431 177.584 -0.423 0.000 1.182 7 A CA 2.997 54.611 52.037 -0.705 0.000 0.633 7 A CB -0.935 17.886 19.000 -0.299 0.000 0.819 7 A HN -0.364 7.632 8.150 -0.257 0.000 0.448 8 A N -1.391 121.277 122.820 -0.253 0.000 1.858 8 A HA -0.319 nan 4.320 nan 0.000 0.216 8 A C 2.002 179.492 177.584 -0.157 0.000 1.190 8 A CA 2.997 54.928 52.037 -0.176 0.000 0.617 8 A CB -0.812 18.123 19.000 -0.108 0.000 0.827 8 A HN -0.240 7.788 8.150 -0.202 0.000 0.443 9 L N -1.600 119.537 121.223 -0.143 0.000 1.971 9 L HA -0.525 nan 4.340 nan 0.000 0.215 9 L C 2.280 179.090 176.870 -0.100 0.000 1.072 9 L CA 3.437 58.214 54.840 -0.104 0.000 0.758 9 L CB -0.491 41.522 42.059 -0.077 0.000 0.889 9 L HN -0.008 8.135 8.230 -0.144 0.000 0.433 10 V N -1.337 118.504 119.914 -0.122 0.000 2.287 10 V HA -0.562 nan 4.120 nan 0.000 0.248 10 V C 1.987 178.101 176.094 0.034 0.000 1.053 10 V CA 4.685 66.980 62.300 -0.009 0.000 1.027 10 V CB -1.029 30.802 31.823 0.013 0.000 0.646 10 V HN 0.192 8.260 8.190 -0.203 0.000 0.447 11 H N -0.459 118.464 119.070 -0.246 0.000 2.352 11 H HA -0.429 nan 4.556 nan 0.000 0.299 11 H C 1.992 177.212 175.328 -0.179 0.000 1.097 11 H CA 3.770 59.591 56.048 -0.377 0.000 1.311 11 H CB -0.108 29.105 29.762 -0.916 0.000 1.377 11 H HN -0.038 8.119 8.280 -0.205 0.000 0.504 12 E N -0.773 119.254 120.200 -0.288 0.000 2.051 12 E HA -0.464 nan 4.350 nan 0.000 0.192 12 E C 2.269 178.759 176.600 -0.184 0.000 0.991 12 E CA 2.980 59.218 56.400 -0.271 0.000 0.799 12 E CB -0.118 29.489 29.700 -0.155 0.000 0.748 12 E HN 0.052 8.305 8.360 -0.179 0.000 0.449 13 A N 0.026 122.780 122.820 -0.109 0.000 1.892 13 A HA -0.292 nan 4.320 nan 0.000 0.218 13 A C 2.200 179.750 177.584 -0.056 0.000 1.188 13 A CA 3.253 55.252 52.037 -0.063 0.000 0.631 13 A CB -0.783 18.199 19.000 -0.029 0.000 0.822 13 A HN 0.201 8.292 8.150 -0.098 0.000 0.447 14 L N -2.530 118.671 121.223 -0.036 0.000 2.017 14 L HA -0.449 nan 4.340 nan 0.000 0.208 14 L C 2.364 179.205 176.870 -0.048 0.000 1.073 14 L CA 3.229 58.069 54.840 -0.002 0.000 0.745 14 L CB -0.412 41.719 42.059 0.120 0.000 0.894 14 L HN -0.068 8.150 8.230 -0.020 0.000 0.432 15 V N -1.417 118.409 119.914 -0.146 0.000 2.332 15 V HA -0.435 nan 4.120 nan 0.000 0.248 15 V C 2.309 178.346 176.094 -0.095 0.000 1.055 15 V CA 3.429 65.638 62.300 -0.151 0.000 1.038 15 V CB -1.269 30.379 31.823 -0.292 0.000 0.651 15 V HN -0.154 7.891 8.190 -0.241 0.000 0.450 16 A N 0.368 123.129 122.820 -0.097 0.000 1.865 16 A HA -0.250 nan 4.320 nan 0.000 0.217 16 A C 1.589 179.147 177.584 -0.043 0.000 1.191 16 A CA 2.833 54.830 52.037 -0.066 0.000 0.623 16 A CB -0.222 18.740 19.000 -0.063 0.000 0.826 16 A HN 0.306 8.382 8.150 -0.124 0.000 0.444 17 R N -2.862 117.616 120.500 -0.037 0.000 2.307 17 R HA 0.016 nan 4.340 nan 0.000 0.199 17 R C 0.012 176.302 176.300 -0.016 0.000 1.000 17 R CA -0.517 55.569 56.100 -0.024 0.000 1.023 17 R CB -0.170 30.117 30.300 -0.021 0.000 0.908 17 R HN -0.121 8.123 8.270 -0.043 0.000 0.473 18 G N -2.989 105.800 108.800 -0.018 0.000 2.198 18 G HA2 -0.309 nan 3.960 nan 0.000 0.257 18 G HA3 -0.309 nan 3.960 nan 0.000 0.257 18 G C 0.009 174.914 174.900 0.008 0.000 1.042 18 G CA 0.558 45.655 45.100 -0.006 0.000 0.791 18 G HN -0.662 7.412 8.290 -0.030 0.198 0.502 19 L N -2.119 119.110 121.223 0.011 0.000 2.728 19 L HA 0.199 nan 4.340 nan 0.000 0.238 19 L C -0.740 176.166 176.870 0.060 0.000 1.143 19 L CA -0.910 53.943 54.840 0.023 0.000 0.937 19 L CB 0.242 42.302 42.059 0.001 0.000 1.225 19 L HN -0.152 8.058 8.230 0.002 0.022 0.507 20 E N -1.514 118.735 120.200 0.080 0.000 2.390 20 E HA -0.026 nan 4.350 nan 0.000 0.261 20 E C -0.062 176.618 176.600 0.134 0.000 1.076 20 E CA -0.293 56.199 56.400 0.155 0.000 0.905 20 E CB 1.232 31.033 29.700 0.169 0.000 0.984 20 E HN -0.576 7.747 8.360 0.051 0.067 0.427 21 T N 4.755 119.407 114.554 0.165 0.000 2.916 21 T HA 0.131 nan 4.350 nan 0.000 0.303 21 T C -1.772 172.980 174.700 0.086 0.000 1.025 21 T CA -0.338 61.824 62.100 0.104 0.000 1.142 21 T CB -0.252 68.665 68.868 0.081 0.000 0.947 21 T HN 0.251 8.631 8.240 0.234 0.000 0.544 22 P HA -0.082 nan 4.420 nan 0.000 0.257 22 P C -1.462 175.859 177.300 0.034 0.000 1.227 22 P CA 0.498 63.623 63.100 0.042 0.000 0.981 22 P CB -0.345 31.373 31.700 0.030 0.000 1.044 23 L N 2.703 123.957 121.223 0.051 0.000 2.354 23 L HA 0.323 nan 4.340 nan 0.000 0.269 23 L C -0.220 176.672 176.870 0.037 0.000 1.005 23 L CA -0.710 54.156 54.840 0.043 0.000 0.819 23 L CB 2.301 44.403 42.059 0.073 0.000 1.311 23 L HN -0.108 8.164 8.230 0.069 0.000 0.423 24 R N 2.800 123.312 120.500 0.021 0.000 2.589 24 R HA 0.431 nan 4.340 nan 0.000 0.293 24 R C -2.004 174.304 176.300 0.013 0.000 0.963 24 R CA -2.666 53.441 56.100 0.012 0.000 0.905 24 R CB 0.589 30.888 30.300 -0.002 0.000 1.144 24 R HN 0.189 8.467 8.270 0.014 0.000 0.459 25 P HA 0.092 nan 4.420 nan 0.000 0.268 25 P C -2.033 175.261 177.300 -0.009 0.000 1.205 25 P CA -1.016 62.087 63.100 0.006 0.000 0.771 25 P CB -0.064 31.636 31.700 0.000 0.000 0.858 26 P HA -0.033 nan 4.420 nan 0.000 0.258 26 P C -0.093 177.179 177.300 -0.046 0.000 1.187 26 P CA 0.046 63.144 63.100 -0.004 0.000 0.767 26 P CB 0.506 32.217 31.700 0.017 0.000 0.770 27 V N 3.801 123.672 119.914 -0.072 0.000 2.380 27 V HA -0.202 nan 4.120 nan 0.000 0.251 27 V C 0.614 176.437 176.094 -0.450 0.000 1.063 27 V CA 1.691 63.864 62.300 -0.212 0.000 1.055 27 V CB -0.347 31.396 31.823 -0.133 0.000 0.657 27 V HN 0.359 8.530 8.190 -0.032 0.000 0.455 28 H N -3.807 115.275 119.070 0.020 0.000 3.038 28 H HA 0.190 nan 4.556 nan 0.000 0.362 28 H C -1.294 174.048 175.328 0.023 0.000 1.167 28 H CA -1.238 54.822 56.048 0.021 0.000 1.197 28 H CB 2.309 32.084 29.762 0.021 0.000 1.840 28 H HN -0.482 7.799 8.280 0.033 0.020 0.540 29 E N 3.969 124.261 120.200 0.154 0.000 1.939 29 E HA -0.059 nan 4.350 nan 0.000 0.259 29 E C -0.702 175.949 176.600 0.085 0.000 1.259 29 E CA 0.445 56.900 56.400 0.092 0.000 0.971 29 E CB -0.611 29.131 29.700 0.069 0.000 1.055 29 E HN 0.218 8.682 8.360 0.172 0.000 0.420 30 M N 4.444 124.093 119.600 0.082 0.000 2.423 30 M HA 0.093 nan 4.480 nan 0.000 0.335 30 M C -0.426 175.908 176.300 0.056 0.000 1.177 30 M CA -0.712 54.629 55.300 0.068 0.000 1.038 30 M CB 1.832 34.478 32.600 0.076 0.000 1.641 30 M HN -0.343 7.997 8.290 0.083 0.000 0.455 31 D N 2.427 122.856 120.400 0.048 0.000 2.341 31 D HA 0.075 nan 4.640 nan 0.000 0.245 31 D C 0.653 176.983 176.300 0.050 0.000 1.106 31 D CA 0.446 54.472 54.000 0.043 0.000 0.905 31 D CB 0.941 41.762 40.800 0.035 0.000 1.202 31 D HN 0.039 8.436 8.370 0.044 0.000 0.426 32 N N 2.789 121.519 118.700 0.050 0.000 2.205 32 N HA -0.403 nan 4.740 nan 0.000 0.186 32 N C 1.750 177.295 175.510 0.059 0.000 1.015 32 N CA 3.372 56.457 53.050 0.058 0.000 0.862 32 N CB -0.222 38.297 38.487 0.054 0.000 0.986 32 N HN 0.580 8.987 8.380 0.045 0.000 0.429 33 E N -1.993 118.236 120.200 0.048 0.000 2.058 33 E HA -0.334 nan 4.350 nan 0.000 0.194 33 E C 2.285 178.916 176.600 0.053 0.000 0.997 33 E CA 3.928 60.355 56.400 0.045 0.000 0.801 33 E CB -0.473 29.246 29.700 0.032 0.000 0.746 33 E HN 0.642 9.002 8.360 0.042 0.024 0.450 34 T N -2.881 111.704 114.554 0.051 0.000 2.857 34 T HA -0.127 nan 4.350 nan 0.000 0.266 34 T C 2.165 176.906 174.700 0.070 0.000 1.048 34 T CA 3.279 65.412 62.100 0.054 0.000 1.139 34 T CB -0.707 68.188 68.868 0.045 0.000 0.874 34 T HN -0.336 7.840 8.240 0.047 0.092 0.455 35 R N 1.724 122.270 120.500 0.077 0.000 2.073 35 R HA -0.357 nan 4.340 nan 0.000 0.234 35 R C 2.150 178.513 176.300 0.105 0.000 1.134 35 R CA 3.795 59.951 56.100 0.094 0.000 0.952 35 R CB -0.190 30.167 30.300 0.094 0.000 0.850 35 R HN -0.145 8.167 8.270 0.070 0.000 0.433 36 K N -0.440 120.019 120.400 0.097 0.000 2.020 36 K HA -0.407 nan 4.320 nan 0.000 0.212 36 K C 2.426 179.085 176.600 0.098 0.000 1.050 36 K CA 3.517 59.864 56.287 0.099 0.000 0.929 36 K CB -0.281 32.272 32.500 0.089 0.000 0.714 36 K HN 0.256 8.558 8.250 0.087 0.000 0.443 37 S N -0.226 115.532 115.700 0.096 0.000 2.370 37 S HA -0.340 nan 4.470 nan 0.000 0.226 37 S C 2.337 176.975 174.600 0.063 0.000 1.033 37 S CA 3.167 61.422 58.200 0.092 0.000 1.011 37 S CB -0.327 62.922 63.200 0.082 0.000 0.852 37 S HN -0.281 8.082 8.310 0.088 0.000 0.457 38 L N 1.984 123.258 121.223 0.084 0.000 2.017 38 L HA -0.334 nan 4.340 nan 0.000 0.208 38 L C 2.218 179.208 176.870 0.200 0.000 1.073 38 L CA 2.949 57.857 54.840 0.112 0.000 0.745 38 L CB -0.312 41.837 42.059 0.149 0.000 0.894 38 L HN -0.194 8.089 8.230 0.088 0.000 0.432 39 I N -0.977 119.704 120.570 0.185 0.000 2.179 39 I HA -0.636 nan 4.170 nan 0.000 0.242 39 I C 1.653 177.830 176.117 0.100 0.000 1.088 39 I CA 4.169 65.583 61.300 0.190 0.000 1.357 39 I CB -0.513 37.580 38.000 0.155 0.000 1.051 39 I HN 0.260 8.559 8.210 0.149 0.000 0.409 40 A N -1.180 121.648 122.820 0.013 0.000 1.917 40 A HA -0.372 nan 4.320 nan 0.000 0.219 40 A C 2.046 179.561 177.584 -0.115 0.000 1.182 40 A CA 3.530 55.502 52.037 -0.108 0.000 0.633 40 A CB -1.111 17.771 19.000 -0.196 0.000 0.819 40 A HN 0.574 8.747 8.150 0.037 0.000 0.448 41 G N -2.257 106.493 108.800 -0.084 0.000 2.446 41 G HA2 -0.383 nan 3.960 nan 0.000 0.217 41 G HA3 -0.383 nan 3.960 nan 0.000 0.217 41 G C 1.447 176.261 174.900 -0.144 0.000 1.168 41 G CA 2.159 47.176 45.100 -0.137 0.000 0.771 41 G HN -0.071 8.119 8.290 -0.043 0.075 0.551 42 H N 2.634 121.691 119.070 -0.022 0.000 2.387 42 H HA -0.174 nan 4.556 nan 0.000 0.299 42 H C 2.577 177.895 175.328 -0.017 0.000 1.090 42 H CA 3.851 59.895 56.048 -0.007 0.000 1.332 42 H CB -0.001 29.771 29.762 0.016 0.000 1.386 42 H HN -0.353 7.872 8.280 0.028 0.072 0.516 43 M N -1.052 118.595 119.600 0.078 0.000 2.117 43 M HA -0.277 nan 4.480 nan 0.000 0.262 43 M C 2.342 178.630 176.300 -0.020 0.000 1.065 43 M CA 1.998 57.306 55.300 0.014 0.000 1.114 43 M CB -1.455 31.116 32.600 -0.048 0.000 1.361 43 M HN 0.388 8.727 8.290 0.082 0.000 0.408 44 T N 2.729 117.249 114.554 -0.057 0.000 2.665 44 T HA -0.393 nan 4.350 nan 0.000 0.268 44 T C 2.273 176.951 174.700 -0.036 0.000 1.035 44 T CA 5.296 67.356 62.100 -0.066 0.000 1.151 44 T CB -0.798 68.014 68.868 -0.093 0.000 0.862 44 T HN 0.401 8.595 8.240 -0.076 0.000 0.438 45 E N 0.961 121.144 120.200 -0.029 0.000 2.051 45 E HA -0.299 nan 4.350 nan 0.000 0.192 45 E C 2.306 178.910 176.600 0.007 0.000 0.991 45 E CA 2.783 59.175 56.400 -0.013 0.000 0.799 45 E CB -0.706 28.988 29.700 -0.009 0.000 0.748 45 E HN -0.496 7.839 8.360 -0.041 0.000 0.449 46 I N 0.428 121.013 120.570 0.024 0.000 2.127 46 I HA -0.576 nan 4.170 nan 0.000 0.241 46 I C 2.187 178.313 176.117 0.016 0.000 1.075 46 I CA 3.900 65.217 61.300 0.028 0.000 1.334 46 I CB -0.183 37.843 38.000 0.043 0.000 1.040 46 I HN -0.090 8.140 8.210 0.033 0.000 0.405 47 M N -1.815 117.789 119.600 0.006 0.000 2.108 47 M HA -0.556 nan 4.480 nan 0.000 0.261 47 M C 2.433 178.732 176.300 -0.001 0.000 1.066 47 M CA 4.295 59.595 55.300 0.000 0.000 1.107 47 M CB -0.370 32.223 32.600 -0.011 0.000 1.356 47 M HN 0.074 8.365 8.290 0.002 0.000 0.406 48 Q N -1.002 118.795 119.800 -0.005 0.000 2.124 48 Q HA -0.262 nan 4.340 nan 0.000 0.202 48 Q C 3.303 179.303 176.000 0.001 0.000 0.977 48 Q CA 2.883 58.683 55.803 -0.004 0.000 0.850 48 Q CB -0.099 28.634 28.738 -0.009 0.000 0.901 48 Q HN -0.244 8.021 8.270 -0.008 0.000 0.429 49 L N -0.295 120.931 121.223 0.005 0.000 2.201 49 L HA -0.288 nan 4.340 nan 0.000 0.212 49 L C 1.488 178.363 176.870 0.009 0.000 1.105 49 L CA 2.773 57.618 54.840 0.008 0.000 0.775 49 L CB -0.064 42.003 42.059 0.013 0.000 0.913 49 L HN 0.005 8.153 8.230 0.006 0.085 0.440 50 L N -4.923 116.306 121.223 0.010 0.000 2.554 50 L HA -0.069 nan 4.340 nan 0.000 0.226 50 L C -0.030 176.844 176.870 0.008 0.000 1.137 50 L CA 0.268 55.115 54.840 0.011 0.000 0.863 50 L CB 0.155 42.223 42.059 0.014 0.000 0.985 50 L HN -0.458 7.643 8.230 0.010 0.135 0.451 51 N N -3.782 114.921 118.700 0.005 0.000 2.829 51 N HA -0.304 nan 4.740 nan 0.000 0.250 51 N C -0.637 174.874 175.510 0.002 0.000 1.090 51 N CA 1.081 54.133 53.050 0.003 0.000 0.781 51 N CB -1.481 37.009 38.487 0.004 0.000 1.124 51 N HN -0.169 7.995 8.380 0.004 0.219 0.559 52 L N -0.449 120.775 121.223 0.001 0.000 2.380 52 L HA 0.033 nan 4.340 nan 0.000 0.273 52 L C 0.076 176.944 176.870 -0.003 0.000 1.138 52 L CA -0.072 54.768 54.840 -0.000 0.000 0.832 52 L CB 0.431 42.489 42.059 -0.001 0.000 1.124 52 L HN -0.602 7.602 8.230 0.001 0.027 0.454 53 D N 3.526 123.925 120.400 -0.002 0.000 2.416 53 D HA -0.012 nan 4.640 nan 0.000 0.240 53 D C 0.777 177.075 176.300 -0.004 0.000 1.250 53 D CA -0.672 53.327 54.000 -0.003 0.000 0.967 53 D CB -0.469 40.331 40.800 -0.001 0.000 1.059 53 D HN 0.263 8.632 8.370 -0.001 0.000 0.512 54 L N 4.931 126.150 121.223 -0.006 0.000 2.642 54 L HA -0.181 nan 4.340 nan 0.000 0.236 54 L C 0.407 177.275 176.870 -0.003 0.000 1.169 54 L CA 1.423 56.258 54.840 -0.007 0.000 0.851 54 L CB -0.702 41.349 42.059 -0.014 0.000 0.968 54 L HN -0.066 8.160 8.230 -0.007 0.000 0.453 55 A N -1.870 120.949 122.820 -0.001 0.000 2.123 55 A HA -0.064 nan 4.320 nan 0.000 0.214 55 A C 0.253 177.838 177.584 0.002 0.000 1.152 55 A CA 0.102 52.139 52.037 0.001 0.000 0.728 55 A CB 0.498 19.498 19.000 0.000 0.000 0.814 55 A HN -0.594 7.705 8.150 -0.002 -0.150 0.464 56 D N -0.087 120.314 120.400 0.001 0.000 2.417 56 D HA -0.130 nan 4.640 nan 0.000 0.250 56 D C 1.087 177.388 176.300 0.002 0.000 1.166 56 D CA 0.599 54.599 54.000 0.001 0.000 0.881 56 D CB 1.585 42.385 40.800 -0.000 0.000 1.164 56 D HN -0.687 7.643 8.370 -0.000 0.040 0.467 57 D N 6.465 126.866 120.400 0.002 0.000 2.149 57 D HA -0.413 nan 4.640 nan 0.000 0.194 57 D C 1.685 177.987 176.300 0.003 0.000 1.001 57 D CA 3.514 57.516 54.000 0.003 0.000 0.849 57 D CB -0.404 40.397 40.800 0.001 0.000 0.939 57 D HN 0.468 8.838 8.370 0.001 0.000 0.449 58 S N -0.528 115.172 115.700 0.001 0.000 2.383 58 S HA -0.162 nan 4.470 nan 0.000 0.227 58 S C 1.839 176.439 174.600 0.000 0.000 1.026 58 S CA 2.721 60.921 58.200 -0.000 0.000 0.981 58 S CB 0.088 63.286 63.200 -0.002 0.000 0.818 58 S HN -0.625 7.803 8.310 0.000 -0.118 0.472 59 L N 0.369 121.592 121.223 0.000 0.000 2.307 59 L HA -0.091 nan 4.340 nan 0.000 0.211 59 L C 2.361 179.231 176.870 0.000 0.000 1.099 59 L CA 1.262 56.101 54.840 -0.002 0.000 0.816 59 L CB -0.054 42.003 42.059 -0.004 0.000 0.952 59 L HN -0.559 7.809 8.230 0.000 -0.138 0.455 60 M N 1.280 120.884 119.600 0.007 0.000 2.151 60 M HA -0.521 nan 4.480 nan 0.000 0.256 60 M C 1.183 177.508 176.300 0.041 0.000 1.072 60 M CA 4.018 59.329 55.300 0.018 0.000 1.090 60 M CB 0.021 32.634 32.600 0.022 0.000 1.294 60 M HN 0.173 8.466 8.290 0.006 0.000 0.415 61 E N -5.166 115.065 120.200 0.052 0.000 2.502 61 E HA -0.023 nan 4.350 nan 0.000 0.194 61 E C 1.546 178.185 176.600 0.065 0.000 1.062 61 E CA 0.837 57.297 56.400 0.100 0.000 0.867 61 E CB -0.113 29.628 29.700 0.067 0.000 0.888 61 E HN 0.201 8.581 8.360 0.033 0.000 0.510 62 T N 3.127 117.688 114.554 0.011 0.000 2.635 62 T HA -0.162 nan 4.350 nan 0.000 0.267 62 T C -0.647 174.019 174.700 -0.056 0.000 1.040 62 T CA 6.620 68.708 62.100 -0.020 0.000 1.156 62 T CB -2.362 66.490 68.868 -0.027 0.000 0.863 62 T HN -0.211 7.865 8.240 0.006 0.167 0.430 63 P HA -0.233 nan 4.420 nan 0.000 0.216 63 P C 1.876 179.065 177.300 -0.186 0.000 1.150 63 P CA 3.661 66.657 63.100 -0.174 0.000 0.843 63 P CB -0.239 31.317 31.700 -0.240 0.000 0.787 64 H N -2.031 117.010 119.070 -0.048 0.000 2.333 64 H HA -0.166 nan 4.556 nan 0.000 0.302 64 H C 2.550 177.842 175.328 -0.060 0.000 1.075 64 H CA 4.141 60.162 56.048 -0.044 0.000 1.348 64 H CB -0.015 29.729 29.762 -0.029 0.000 1.393 64 H HN -0.683 7.516 8.280 -0.103 0.020 0.509 65 R N -0.186 120.351 120.500 0.062 0.000 2.091 65 R HA -0.401 nan 4.340 nan 0.000 0.238 65 R C 2.625 178.883 176.300 -0.070 0.000 1.136 65 R CA 3.834 59.933 56.100 -0.002 0.000 0.959 65 R CB -0.243 30.051 30.300 -0.009 0.000 0.856 65 R HN -0.037 8.280 8.270 0.079 0.000 0.437 66 I N -0.784 119.705 120.570 -0.135 0.000 2.142 66 I HA -0.486 nan 4.170 nan 0.000 0.240 66 I C 1.354 177.226 176.117 -0.408 0.000 1.078 66 I CA 3.728 64.847 61.300 -0.302 0.000 1.343 66 I CB -0.321 37.466 38.000 -0.355 0.000 1.046 66 I HN 0.366 8.512 8.210 -0.107 0.000 0.405 67 A N -0.617 122.051 122.820 -0.253 0.000 1.892 67 A HA -0.443 nan 4.320 nan 0.000 0.218 67 A C 1.588 179.166 177.584 -0.010 0.000 1.188 67 A CA 3.516 55.479 52.037 -0.124 0.000 0.631 67 A CB -1.109 17.878 19.000 -0.021 0.000 0.822 67 A HN -0.242 7.795 8.150 -0.187 0.000 0.447 68 K N -1.496 118.904 120.400 0.001 0.000 2.057 68 K HA -0.344 nan 4.320 nan 0.000 0.207 68 K C 1.969 178.584 176.600 0.025 0.000 1.049 68 K CA 3.038 59.341 56.287 0.026 0.000 0.931 68 K CB -0.048 32.462 32.500 0.017 0.000 0.714 68 K HN -0.109 8.138 8.250 -0.006 0.000 0.440 69 M N 0.083 119.678 119.600 -0.009 0.000 2.080 69 M HA -0.483 nan 4.480 nan 0.000 0.260 69 M C 2.236 178.575 176.300 0.065 0.000 1.068 69 M CA 3.762 59.059 55.300 -0.005 0.000 1.109 69 M CB 0.009 32.589 32.600 -0.034 0.000 1.342 69 M HN -0.294 7.968 8.290 -0.046 0.000 0.405 70 Y N -2.492 117.762 120.300 -0.077 0.000 2.036 70 Y HA -0.415 nan 4.550 nan 0.000 0.273 70 Y C 2.715 178.673 175.900 0.098 0.000 1.135 70 Y CA 1.685 59.782 58.100 -0.005 0.000 1.106 70 Y CB -1.299 37.309 38.460 0.248 0.000 0.976 70 Y HN -0.086 8.273 8.280 0.133 0.000 0.483 71 V N -1.119 118.971 119.914 0.293 0.000 2.295 71 V HA -0.423 nan 4.120 nan 0.000 0.246 71 V C 1.968 178.123 176.094 0.103 0.000 1.049 71 V CA 3.560 65.970 62.300 0.184 0.000 1.024 71 V CB -0.737 31.173 31.823 0.145 0.000 0.648 71 V HN -0.353 8.013 8.190 0.294 0.000 0.447 72 D N -4.166 116.275 120.400 0.068 0.000 2.240 72 D HA 0.058 nan 4.640 nan 0.000 0.206 72 D C 1.127 177.426 176.300 -0.003 0.000 0.963 72 D CA 2.248 56.265 54.000 0.029 0.000 0.863 72 D CB 0.566 41.378 40.800 0.020 0.000 0.973 72 D HN 0.208 8.517 8.370 0.074 0.105 0.501 73 E N -0.928 119.257 120.200 -0.026 0.000 2.587 73 E HA 0.121 nan 4.350 nan 0.000 0.260 73 E C 2.558 179.069 176.600 -0.147 0.000 0.928 73 E CA 0.939 57.293 56.400 -0.075 0.000 1.084 73 E CB 1.262 30.916 29.700 -0.076 0.000 2.100 73 E HN -0.367 7.883 8.360 -0.007 0.106 0.551 74 I N -2.708 117.704 120.570 -0.264 0.000 2.502 74 I HA -0.331 nan 4.170 nan 0.000 0.258 74 I C 0.340 176.155 176.117 -0.503 0.000 1.172 74 I CA 3.001 64.025 61.300 -0.460 0.000 1.430 74 I CB 0.166 37.758 38.000 -0.680 0.000 1.086 74 I HN -0.338 7.732 8.210 -0.233 0.000 0.440 75 F N -3.932 115.928 119.950 -0.150 0.000 2.698 75 F HA 0.392 nan 4.527 nan 0.000 0.304 75 F C 0.862 176.555 175.800 -0.178 0.000 1.108 75 F CA -2.855 55.025 58.000 -0.200 0.000 1.263 75 F CB -0.172 38.703 39.000 -0.208 0.000 1.013 75 F HN -0.608 7.540 8.300 -0.202 0.031 0.532 76 S N 2.865 118.548 115.700 -0.028 0.000 2.419 76 S HA -0.289 nan 4.470 nan 0.000 0.233 76 S C 2.536 177.028 174.600 -0.180 0.000 1.016 76 S CA 3.467 61.634 58.200 -0.055 0.000 0.974 76 S CB -0.464 62.712 63.200 -0.040 0.000 0.786 76 S HN 0.245 8.354 8.310 -0.069 0.159 0.492 77 G N 1.997 110.566 108.800 -0.385 0.000 2.498 77 G HA2 -0.216 nan 3.960 nan 0.000 0.219 77 G HA3 -0.216 nan 3.960 nan 0.000 0.219 77 G C 0.157 174.522 174.900 -0.893 0.000 1.119 77 G CA 1.546 46.041 45.100 -1.008 0.000 0.766 77 G HN 0.040 8.123 8.290 -0.291 0.033 0.552 78 L N -2.246 118.741 121.223 -0.394 0.000 2.376 78 L HA -0.227 nan 4.340 nan 0.000 0.219 78 L C -0.103 176.678 176.870 -0.148 0.000 1.133 78 L CA 1.005 55.700 54.840 -0.241 0.000 0.816 78 L CB -0.014 41.974 42.059 -0.118 0.000 0.933 78 L HN -0.620 7.409 8.230 -0.255 0.048 0.449 79 D N -1.556 118.782 120.400 -0.105 0.000 2.373 79 D HA 0.135 nan 4.640 nan 0.000 0.227 79 D C -0.103 176.274 176.300 0.128 0.000 1.091 79 D CA -1.794 52.229 54.000 0.037 0.000 0.840 79 D CB 0.471 41.303 40.800 0.053 0.000 1.060 79 D HN -0.582 7.548 8.370 -0.142 0.155 0.502 80 Y N 5.227 125.623 120.300 0.160 0.000 2.716 80 Y HA -0.327 nan 4.550 nan 0.000 0.302 80 Y C 0.957 176.913 175.900 0.093 0.000 1.160 80 Y CA 2.046 60.251 58.100 0.176 0.000 1.362 80 Y CB -0.707 37.742 38.460 -0.020 0.000 0.988 80 Y HN 0.522 9.021 8.280 0.365 0.000 0.546 81 A N -0.249 122.685 122.820 0.189 0.000 2.119 81 A HA -0.161 nan 4.320 nan 0.000 0.217 81 A C 0.830 178.477 177.584 0.106 0.000 1.153 81 A CA 2.122 54.230 52.037 0.118 0.000 0.692 81 A CB -0.794 18.257 19.000 0.085 0.000 0.799 81 A HN -0.243 8.219 8.150 0.176 -0.207 0.458 82 N N -2.560 116.227 118.700 0.146 0.000 2.280 82 N HA 0.022 nan 4.740 nan 0.000 0.192 82 N C -0.748 174.770 175.510 0.012 0.000 1.109 82 N CA -0.238 52.885 53.050 0.122 0.000 0.855 82 N CB 1.062 39.657 38.487 0.180 0.000 0.974 82 N HN -0.400 7.952 8.380 0.205 0.151 0.482 83 F N 3.372 123.127 119.950 -0.325 0.000 2.578 83 F HA -0.095 nan 4.527 nan 0.000 0.376 83 F C -1.726 173.855 175.800 -0.365 0.000 1.085 83 F CA -1.546 55.997 58.000 -0.761 0.000 1.260 83 F CB 1.076 39.704 39.000 -0.620 0.000 1.095 83 F HN -0.744 7.429 8.300 0.093 0.183 0.573 84 P HA 0.003 nan 4.420 nan 0.000 0.271 84 P C -1.950 175.238 177.300 -0.187 0.000 1.233 84 P CA -0.543 62.319 63.100 -0.396 0.000 0.789 84 P CB 0.750 32.176 31.700 -0.457 0.000 0.951 85 K N -0.594 119.753 120.400 -0.089 0.000 2.258 85 K HA 0.078 nan 4.320 nan 0.000 0.284 85 K C -0.589 175.998 176.600 -0.023 0.000 1.051 85 K CA -0.439 55.839 56.287 -0.015 0.000 0.923 85 K CB 0.661 33.154 32.500 -0.011 0.000 1.046 85 K HN 0.147 8.338 8.250 -0.098 0.000 0.474 86 I N 3.894 124.478 120.570 0.023 0.000 2.342 86 I HA 0.065 nan 4.170 nan 0.000 0.291 86 I C -0.774 175.351 176.117 0.012 0.000 1.010 86 I CA -0.817 60.493 61.300 0.016 0.000 1.308 86 I CB 0.988 39.027 38.000 0.064 0.000 1.400 86 I HN 0.330 8.578 8.210 0.063 0.000 0.488 87 T N 5.761 120.316 114.554 0.001 0.000 2.792 87 T HA 0.371 nan 4.350 nan 0.000 0.280 87 T C -1.530 173.175 174.700 0.008 0.000 0.990 87 T CA -1.273 60.831 62.100 0.006 0.000 0.960 87 T CB 1.100 69.969 68.868 0.003 0.000 0.939 87 T HN 0.201 8.435 8.240 -0.009 0.000 0.439 88 L N 4.040 125.272 121.223 0.014 0.000 2.386 88 L HA 0.918 nan 4.340 nan 0.000 0.271 88 L C -0.662 176.223 176.870 0.025 0.000 0.993 88 L CA -1.059 53.793 54.840 0.020 0.000 0.819 88 L CB 2.468 44.538 42.059 0.019 0.000 1.294 88 L HN 0.202 8.441 8.230 0.015 0.000 0.414 89 I N -1.332 119.259 120.570 0.034 0.000 2.648 89 I HA 0.465 nan 4.170 nan 0.000 0.304 89 I C -1.126 175.014 176.117 0.038 0.000 1.009 89 I CA -2.020 59.299 61.300 0.032 0.000 1.114 89 I CB 3.424 41.443 38.000 0.032 0.000 1.293 89 I HN 0.828 9.064 8.210 0.043 0.000 0.449 90 E N 3.400 123.618 120.200 0.031 0.000 2.415 90 E HA -0.220 nan 4.350 nan 0.000 0.263 90 E C -0.074 176.547 176.600 0.035 0.000 0.995 90 E CA 0.408 56.827 56.400 0.031 0.000 0.915 90 E CB 0.668 30.381 29.700 0.023 0.000 0.951 90 E HN 0.391 8.767 8.360 0.026 0.000 0.449 91 N N 8.253 126.977 118.700 0.039 0.000 3.127 91 N HA -0.077 nan 4.740 nan 0.000 0.317 91 N C 0.555 176.080 175.510 0.026 0.000 1.242 91 N CA -1.065 52.008 53.050 0.039 0.000 1.203 91 N CB -1.279 37.236 38.487 0.047 0.000 1.462 91 N HN 0.366 8.770 8.380 0.041 0.000 0.546 92 K N 2.010 122.423 120.400 0.022 0.000 2.211 92 K HA -0.244 nan 4.320 nan 0.000 0.203 92 K C 0.834 177.442 176.600 0.013 0.000 1.050 92 K CA 2.844 59.141 56.287 0.016 0.000 0.945 92 K CB -0.194 32.315 32.500 0.015 0.000 0.732 92 K HN 0.208 8.401 8.250 0.025 0.072 0.451 93 M N -3.802 115.807 119.600 0.014 0.000 2.446 93 M HA -0.137 nan 4.480 nan 0.000 0.263 93 M C -0.503 175.801 176.300 0.006 0.000 1.066 93 M CA 0.250 55.556 55.300 0.010 0.000 1.087 93 M CB -0.274 32.332 32.600 0.010 0.000 1.406 93 M HN -0.584 7.686 8.290 0.019 0.031 0.459 94 K N -3.905 116.500 120.400 0.008 0.000 3.244 94 K HA -0.391 nan 4.320 nan 0.000 0.270 94 K C -0.665 175.933 176.600 -0.003 0.000 1.016 94 K CA -0.036 56.254 56.287 0.004 0.000 0.754 94 K CB -2.618 29.883 32.500 0.003 0.000 1.326 94 K HN -0.475 7.686 8.250 0.012 0.096 0.465 95 V N -0.321 119.590 119.914 -0.005 0.000 2.470 95 V HA -0.086 nan 4.120 nan 0.000 0.276 95 V C -0.202 175.876 176.094 -0.028 0.000 1.040 95 V CA 1.167 63.455 62.300 -0.021 0.000 1.008 95 V CB 0.039 31.842 31.823 -0.034 0.000 0.990 95 V HN -0.190 8.350 8.190 0.002 -0.349 0.477 96 D N 3.983 124.364 120.400 -0.032 0.000 2.469 96 D HA -0.001 nan 4.640 nan 0.000 0.213 96 D C -0.267 176.003 176.300 -0.050 0.000 1.135 96 D CA 0.101 54.080 54.000 -0.035 0.000 0.834 96 D CB 0.749 41.532 40.800 -0.027 0.000 1.009 96 D HN 0.360 8.713 8.370 -0.028 0.000 0.507 97 E N -0.399 119.770 120.200 -0.051 0.000 2.227 97 E HA 0.068 nan 4.350 nan 0.000 0.268 97 E C -1.051 175.509 176.600 -0.066 0.000 0.990 97 E CA -1.016 55.355 56.400 -0.048 0.000 0.856 97 E CB 1.707 31.390 29.700 -0.028 0.000 1.159 97 E HN -0.628 7.703 8.360 -0.049 0.000 0.401 98 M N -2.892 116.692 119.600 -0.026 0.000 2.243 98 M HA 0.165 nan 4.480 nan 0.000 0.341 98 M C -0.183 176.082 176.300 -0.059 0.000 1.130 98 M CA 0.163 55.460 55.300 -0.006 0.000 1.162 98 M CB 0.917 33.655 32.600 0.229 0.000 1.497 98 M HN -0.098 8.189 8.290 -0.005 0.000 0.456 99 V N 3.864 123.658 119.914 -0.200 0.000 2.398 99 V HA 0.306 nan 4.120 nan 0.000 0.286 99 V C -0.935 175.147 176.094 -0.019 0.000 1.026 99 V CA -0.577 61.630 62.300 -0.156 0.000 0.868 99 V CB 0.721 32.355 31.823 -0.315 0.000 0.982 99 V HN 0.695 8.666 8.190 -0.364 0.000 0.443 100 T N 8.236 122.823 114.554 0.055 0.000 2.792 100 T HA 0.491 nan 4.350 nan 0.000 0.280 100 T C -0.890 173.859 174.700 0.082 0.000 0.990 100 T CA -0.792 61.372 62.100 0.107 0.000 0.960 100 T CB 0.923 69.871 68.868 0.134 0.000 0.939 100 T HN 0.220 8.485 8.240 0.041 0.000 0.439 101 V N 8.469 128.438 119.914 0.092 0.000 2.334 101 V HA 0.394 nan 4.120 nan 0.000 0.281 101 V C -1.500 174.611 176.094 0.028 0.000 1.016 101 V CA -1.032 61.301 62.300 0.055 0.000 0.832 101 V CB 0.797 32.661 31.823 0.068 0.000 0.999 101 V HN 1.095 9.356 8.190 0.119 0.000 0.439 102 R N 4.805 125.289 120.500 -0.027 0.000 2.758 102 R HA 0.480 nan 4.340 nan 0.000 0.265 102 R C -0.388 175.853 176.300 -0.098 0.000 1.016 102 R CA -1.250 54.800 56.100 -0.084 0.000 1.040 102 R CB 1.703 31.880 30.300 -0.206 0.000 1.152 102 R HN 0.294 8.542 8.270 -0.036 0.000 0.503 103 D N -2.451 117.888 120.400 -0.102 0.000 2.708 103 D HA -0.366 nan 4.640 nan 0.000 0.236 103 D C -0.328 175.951 176.300 -0.036 0.000 1.146 103 D CA 1.480 55.437 54.000 -0.073 0.000 0.662 103 D CB -1.583 39.156 40.800 -0.103 0.000 1.059 103 D HN 0.208 8.518 8.370 -0.100 0.000 0.428 104 I N -0.412 120.147 120.570 -0.018 0.000 2.452 104 I HA -0.064 nan 4.170 nan 0.000 0.287 104 I C 0.280 176.394 176.117 -0.004 0.000 1.079 104 I CA 0.370 61.667 61.300 -0.006 0.000 1.387 104 I CB 0.445 38.449 38.000 0.007 0.000 1.404 104 I HN -0.067 8.135 8.210 -0.014 0.000 0.522 105 T N 9.235 123.786 114.554 -0.006 0.000 2.853 105 T HA 0.070 nan 4.350 nan 0.000 0.298 105 T C -0.941 173.757 174.700 -0.005 0.000 0.978 105 T CA 0.893 62.990 62.100 -0.005 0.000 1.152 105 T CB -0.361 68.502 68.868 -0.008 0.000 0.914 105 T HN 0.368 8.604 8.240 -0.008 0.000 0.539 106 L N 7.786 129.006 121.223 -0.004 0.000 2.409 106 L HA 0.511 nan 4.340 nan 0.000 0.272 106 L C -2.355 174.503 176.870 -0.019 0.000 0.980 106 L CA -0.367 54.468 54.840 -0.008 0.000 0.826 106 L CB 3.876 45.935 42.059 -0.000 0.000 1.268 106 L HN 0.521 8.750 8.230 -0.002 0.000 0.407 107 T N 1.463 115.998 114.554 -0.032 0.000 2.881 107 T HA 0.561 nan 4.350 nan 0.000 0.291 107 T C -1.565 173.096 174.700 -0.065 0.000 0.990 107 T CA -1.595 60.477 62.100 -0.046 0.000 0.976 107 T CB 1.000 69.837 68.868 -0.052 0.000 0.970 107 T HN 0.137 8.357 8.240 -0.033 0.000 0.438 108 S N 2.819 118.475 115.700 -0.073 0.000 2.851 108 S HA 0.642 nan 4.470 nan 0.000 0.313 108 S C -1.857 172.690 174.600 -0.089 0.000 1.163 108 S CA -2.012 56.139 58.200 -0.081 0.000 0.850 108 S CB 1.786 64.947 63.200 -0.064 0.000 1.245 108 S HN 0.662 8.822 8.310 -0.070 0.107 0.558 109 T N 2.593 117.100 114.554 -0.077 0.000 2.879 109 T HA 0.565 nan 4.350 nan 0.000 0.290 109 T C -1.005 173.681 174.700 -0.023 0.000 0.993 109 T CA -0.070 61.992 62.100 -0.063 0.000 0.975 109 T CB 1.967 70.767 68.868 -0.114 0.000 0.981 109 T HN -0.080 8.122 8.240 -0.063 0.000 0.439 110 c N 6.196 124.822 118.600 0.045 0.000 2.610 110 c HA 0.368 nan 4.570 nan 0.000 0.382 110 c C 1.563 175.750 174.090 0.162 0.000 1.287 110 c CA -2.235 54.149 56.329 0.092 0.000 1.640 110 c CB -1.602 41.025 42.510 0.195 0.000 2.335 110 c HN 0.993 9.260 8.230 0.063 0.000 0.577 111 E N 6.274 126.538 120.200 0.105 0.000 2.333 111 E HA -0.478 nan 4.350 nan 0.000 0.200 111 E C 0.304 177.140 176.600 0.393 0.000 1.010 111 E CA 2.502 59.075 56.400 0.289 0.000 0.841 111 E CB -0.423 29.379 29.700 0.170 0.000 0.757 111 E HN 0.506 8.872 8.360 0.010 0.000 0.508 112 H N -2.789 116.366 119.070 0.141 0.000 2.502 112 H HA -0.036 nan 4.556 nan 0.000 0.283 112 H C 0.634 175.785 175.328 -0.295 0.000 1.015 112 H CA 1.245 57.245 56.048 -0.079 0.000 1.298 112 H CB 0.677 30.382 29.762 -0.095 0.000 1.411 112 H HN -0.029 8.259 8.280 0.134 0.072 0.556 113 H N -5.176 114.081 119.070 0.312 0.000 3.540 113 H HA 0.031 nan 4.556 nan 0.000 0.259 113 H C -0.733 174.804 175.328 0.348 0.000 1.197 113 H CA -0.505 55.684 56.048 0.236 0.000 1.136 113 H CB 1.965 31.844 29.762 0.194 0.000 1.605 113 H HN -0.581 7.917 8.280 0.408 0.027 0.657 114 F N -2.422 117.641 119.950 0.188 0.000 3.039 114 F HA -0.440 nan 4.527 nan 0.000 0.287 114 F C -1.093 174.804 175.800 0.161 0.000 0.956 114 F CA 1.059 59.157 58.000 0.164 0.000 0.971 114 F CB -2.435 36.656 39.000 0.151 0.000 0.943 114 F HN -0.015 8.690 8.300 0.676 0.000 0.766 115 V N -0.722 119.360 119.914 0.280 0.000 2.919 115 V HA 0.283 nan 4.120 nan 0.000 0.316 115 V C -0.607 175.560 176.094 0.121 0.000 1.077 115 V CA -1.619 60.795 62.300 0.191 0.000 0.977 115 V CB 3.942 35.895 31.823 0.217 0.000 1.039 115 V HN -0.606 7.765 8.190 0.301 0.000 0.441 116 T N 5.673 120.273 114.554 0.078 0.000 2.946 116 T HA 0.054 nan 4.350 nan 0.000 0.311 116 T C -0.692 174.091 174.700 0.137 0.000 1.063 116 T CA 1.868 63.995 62.100 0.046 0.000 1.139 116 T CB -0.164 68.656 68.868 -0.082 0.000 0.994 116 T HN 0.150 8.419 8.240 0.049 0.000 0.547 117 I N 5.747 126.325 120.570 0.013 0.000 2.418 117 I HA 0.441 nan 4.170 nan 0.000 0.287 117 I C -2.390 173.707 176.117 -0.034 0.000 1.008 117 I CA -0.724 60.506 61.300 -0.117 0.000 1.104 117 I CB 2.924 40.761 38.000 -0.272 0.000 1.264 117 I HN 0.536 8.731 8.210 -0.026 0.000 0.438 118 D N 7.884 128.299 120.400 0.025 0.000 2.492 118 D HA 0.755 nan 4.640 nan 0.000 0.248 118 D C -1.760 174.548 176.300 0.015 0.000 1.101 118 D CA -1.435 52.596 54.000 0.052 0.000 0.840 118 D CB 3.237 44.137 40.800 0.167 0.000 1.209 118 D HN 0.526 8.905 8.370 0.014 0.000 0.524 119 G N 3.452 112.253 108.800 0.001 0.000 2.634 119 G HA2 0.684 nan 3.960 nan 0.000 0.309 119 G HA3 0.684 nan 3.960 nan 0.000 0.309 119 G C -2.946 171.959 174.900 0.009 0.000 1.299 119 G CA 0.225 45.329 45.100 0.006 0.000 0.798 119 G HN 0.772 9.060 8.290 -0.003 0.000 0.490 120 K N -1.883 118.525 120.400 0.012 0.000 2.464 120 K HA 0.791 nan 4.320 nan 0.000 0.253 120 K C -2.234 174.374 176.600 0.013 0.000 0.933 120 K CA -1.353 54.939 56.287 0.009 0.000 0.801 120 K CB 4.861 37.365 32.500 0.006 0.000 1.271 120 K HN 0.687 8.947 8.250 0.017 0.000 0.430 121 A N 2.498 125.326 122.820 0.014 0.000 2.340 121 A HA 0.880 nan 4.320 nan 0.000 0.331 121 A C -1.775 175.826 177.584 0.028 0.000 1.140 121 A CA -1.970 50.084 52.037 0.027 0.000 0.801 121 A CB 2.845 21.864 19.000 0.032 0.000 1.234 121 A HN 0.671 8.827 8.150 0.009 0.000 0.469 122 T N 3.826 118.414 114.554 0.056 0.000 2.809 122 T HA 0.635 nan 4.350 nan 0.000 0.284 122 T C -1.783 173.015 174.700 0.163 0.000 0.992 122 T CA -0.156 61.992 62.100 0.079 0.000 0.957 122 T CB 1.315 70.207 68.868 0.040 0.000 0.942 122 T HN 0.548 8.832 8.240 0.072 0.000 0.439 123 V N 6.768 126.758 119.914 0.128 0.000 2.604 123 V HA 0.984 nan 4.120 nan 0.000 0.305 123 V C -2.335 173.815 176.094 0.095 0.000 1.043 123 V CA -1.733 60.614 62.300 0.077 0.000 0.888 123 V CB 3.271 35.117 31.823 0.038 0.000 0.995 123 V HN 0.833 9.084 8.190 0.101 0.000 0.429 124 A N 5.225 128.003 122.820 -0.070 0.000 2.539 124 A HA 1.117 nan 4.320 nan 0.000 0.296 124 A C -3.010 174.504 177.584 -0.118 0.000 1.073 124 A CA -1.258 50.743 52.037 -0.060 0.000 0.700 124 A CB 3.628 22.584 19.000 -0.074 0.000 1.296 124 A HN 0.660 8.651 8.150 -0.265 0.000 0.405 125 Y N -3.241 117.034 120.300 -0.043 0.000 2.624 125 Y HA 0.798 nan 4.550 nan 0.000 0.334 125 Y C -3.089 172.932 175.900 0.202 0.000 1.155 125 Y CA -1.955 56.196 58.100 0.084 0.000 1.046 125 Y CB 2.737 41.208 38.460 0.018 0.000 1.316 125 Y HN 0.420 8.727 8.280 0.046 0.000 0.457 126 I N 1.272 121.947 120.570 0.174 0.000 2.328 126 I HA 0.378 nan 4.170 nan 0.000 0.287 126 I C -2.029 174.112 176.117 0.041 0.000 1.012 126 I CA -3.373 57.915 61.300 -0.019 0.000 1.195 126 I CB 0.826 38.827 38.000 0.002 0.000 1.350 126 I HN -0.017 8.433 8.210 0.400 0.000 0.464 127 P HA -0.118 nan 4.420 nan 0.000 0.262 127 P C -1.952 175.406 177.300 0.096 0.000 1.182 127 P CA 0.282 63.450 63.100 0.112 0.000 0.761 127 P CB 0.351 32.060 31.700 0.016 0.000 0.795 128 K N 3.921 124.397 120.400 0.127 0.000 3.623 128 K HA 0.072 nan 4.320 nan 0.000 0.187 128 K C -0.001 176.636 176.600 0.062 0.000 1.136 128 K CA 0.209 56.541 56.287 0.075 0.000 1.555 128 K CB 1.113 33.656 32.500 0.071 0.000 2.144 128 K HN 0.310 8.668 8.250 0.180 0.000 0.483 129 D N -3.123 117.312 120.400 0.057 0.000 2.249 129 D HA 0.176 nan 4.640 nan 0.000 0.205 129 D C -0.340 175.992 176.300 0.053 0.000 0.962 129 D CA 1.981 56.008 54.000 0.045 0.000 0.860 129 D CB 1.530 42.350 40.800 0.033 0.000 0.955 129 D HN 0.162 8.568 8.370 0.059 0.000 0.505 130 S N -3.557 112.187 115.700 0.072 0.000 2.570 130 S HA 0.612 nan 4.470 nan 0.000 0.286 130 S C -1.414 173.264 174.600 0.130 0.000 1.099 130 S CA -1.131 57.115 58.200 0.077 0.000 0.913 130 S CB 3.148 66.379 63.200 0.051 0.000 1.085 130 S HN -0.473 7.887 8.310 0.083 0.000 0.480 131 V N 0.780 120.769 119.914 0.125 0.000 2.435 131 V HA 0.518 nan 4.120 nan 0.000 0.290 131 V C -1.369 174.800 176.094 0.126 0.000 1.030 131 V CA -1.067 61.347 62.300 0.191 0.000 0.881 131 V CB 1.689 33.597 31.823 0.141 0.000 0.983 131 V HN 0.678 8.921 8.190 0.088 0.000 0.445 132 I N 6.039 126.681 120.570 0.121 0.000 2.566 132 I HA 0.500 nan 4.170 nan 0.000 0.303 132 I C -0.404 175.743 176.117 0.050 0.000 0.983 132 I CA -1.880 59.430 61.300 0.018 0.000 1.235 132 I CB 3.201 41.128 38.000 -0.121 0.000 1.386 132 I HN -0.083 8.278 8.210 0.252 0.000 0.494 133 G N 4.893 113.706 108.800 0.022 0.000 2.343 133 G HA2 0.023 nan 3.960 nan 0.000 0.254 133 G HA3 0.023 nan 3.960 nan 0.000 0.254 133 G C 0.329 175.243 174.900 0.023 0.000 1.277 133 G CA -0.388 44.727 45.100 0.025 0.000 0.909 133 G HN -0.214 8.080 8.290 0.007 0.000 0.502 134 L N 3.730 124.978 121.223 0.042 0.000 2.034 134 L HA -0.613 nan 4.340 nan 0.000 0.217 134 L C 1.823 178.703 176.870 0.016 0.000 1.077 134 L CA 3.385 58.251 54.840 0.044 0.000 0.769 134 L CB -0.329 41.757 42.059 0.045 0.000 0.890 134 L HN 0.340 8.599 8.230 0.048 0.000 0.435 135 S N -2.661 113.041 115.700 0.004 0.000 2.374 135 S HA -0.386 nan 4.470 nan 0.000 0.227 135 S C 2.002 176.586 174.600 -0.026 0.000 1.037 135 S CA 2.718 60.912 58.200 -0.010 0.000 1.024 135 S CB -0.729 62.463 63.200 -0.013 0.000 0.861 135 S HN 0.029 8.343 8.310 0.007 0.000 0.456 136 K N 1.198 121.579 120.400 -0.032 0.000 2.103 136 K HA -0.268 nan 4.320 nan 0.000 0.207 136 K C 2.231 178.795 176.600 -0.060 0.000 1.048 136 K CA 2.114 58.366 56.287 -0.059 0.000 0.930 136 K CB -0.853 31.614 32.500 -0.055 0.000 0.716 136 K HN -0.483 7.653 8.250 -0.021 0.101 0.444 137 I N -0.004 120.545 120.570 -0.036 0.000 2.142 137 I HA -0.577 nan 4.170 nan 0.000 0.240 137 I C 1.489 177.601 176.117 -0.009 0.000 1.078 137 I CA 3.832 65.117 61.300 -0.025 0.000 1.343 137 I CB -0.540 37.458 38.000 -0.004 0.000 1.046 137 I HN -0.352 7.733 8.210 -0.025 0.110 0.405 138 N N -0.550 118.145 118.700 -0.008 0.000 2.094 138 N HA -0.394 nan 4.740 nan 0.000 0.191 138 N C 2.437 177.939 175.510 -0.013 0.000 1.023 138 N CA 3.744 56.791 53.050 -0.005 0.000 0.857 138 N CB -0.243 38.239 38.487 -0.009 0.000 1.013 138 N HN -0.708 7.668 8.380 -0.008 0.000 0.426 139 R N -0.498 119.977 120.500 -0.042 0.000 2.081 139 R HA -0.279 nan 4.340 nan 0.000 0.235 139 R C 2.478 178.729 176.300 -0.082 0.000 1.131 139 R CA 3.356 59.411 56.100 -0.075 0.000 0.960 139 R CB -0.186 30.040 30.300 -0.123 0.000 0.856 139 R HN -0.066 8.102 8.270 -0.045 0.075 0.436 140 I N -0.070 120.453 120.570 -0.078 0.000 2.226 140 I HA -0.461 nan 4.170 nan 0.000 0.245 140 I C 1.767 178.017 176.117 0.222 0.000 1.100 140 I CA 4.262 65.564 61.300 0.002 0.000 1.374 140 I CB -0.281 37.755 38.000 0.061 0.000 1.057 140 I HN 0.043 8.206 8.210 -0.079 0.000 0.413 141 V N 0.052 120.051 119.914 0.142 0.000 2.255 141 V HA -0.595 nan 4.120 nan 0.000 0.247 141 V C 1.919 178.095 176.094 0.136 0.000 1.051 141 V CA 4.650 67.040 62.300 0.151 0.000 1.018 141 V CB -1.036 30.829 31.823 0.071 0.000 0.641 141 V HN -0.077 8.158 8.190 0.075 0.000 0.445 142 Q N -0.304 119.535 119.800 0.065 0.000 2.096 142 Q HA -0.418 nan 4.340 nan 0.000 0.204 142 Q C 2.001 178.007 176.000 0.010 0.000 0.982 142 Q CA 3.290 59.106 55.803 0.022 0.000 0.850 142 Q CB -0.038 28.697 28.738 -0.006 0.000 0.901 142 Q HN -0.293 8.003 8.270 0.044 0.000 0.422 143 F N 1.344 121.198 119.950 -0.160 0.000 2.043 143 F HA -0.431 nan 4.527 nan 0.000 0.297 143 F C 2.070 177.691 175.800 -0.298 0.000 1.121 143 F CA 3.609 61.423 58.000 -0.310 0.000 1.199 143 F CB -0.002 38.671 39.000 -0.544 0.000 0.968 143 F HN -0.111 8.256 8.300 0.111 0.000 0.478 144 F N -3.331 116.576 119.950 -0.072 0.000 2.365 144 F HA -0.343 nan 4.527 nan 0.000 0.300 144 F C 0.804 176.515 175.800 -0.148 0.000 1.090 144 F CA 2.813 60.721 58.000 -0.153 0.000 1.408 144 F CB -0.518 38.510 39.000 0.046 0.000 1.060 144 F HN -0.512 7.933 8.300 0.241 0.000 0.534 145 A N -3.031 119.816 122.820 0.044 0.000 1.930 145 A HA -0.152 nan 4.320 nan 0.000 0.217 145 A C 1.447 178.985 177.584 -0.077 0.000 1.175 145 A CA 1.653 53.687 52.037 -0.005 0.000 0.627 145 A CB 0.061 19.058 19.000 -0.005 0.000 0.815 145 A HN -0.289 7.790 8.150 0.076 0.116 0.443 146 Q N -1.716 117.995 119.800 -0.149 0.000 3.141 146 Q HA -0.089 nan 4.340 nan 0.000 0.304 146 Q C -1.307 174.607 176.000 -0.144 0.000 1.305 146 Q CA -0.566 55.134 55.803 -0.172 0.000 0.929 146 Q CB -2.215 26.399 28.738 -0.207 0.000 1.701 146 Q HN -0.301 7.762 8.270 -0.173 0.103 0.483 147 R N -1.108 119.362 120.500 -0.050 0.000 2.716 147 R HA 0.292 nan 4.340 nan 0.000 0.271 147 R C -3.172 173.131 176.300 0.006 0.000 1.028 147 R CA -2.743 53.354 56.100 -0.006 0.000 0.883 147 R CB 2.191 32.426 30.300 -0.108 0.000 1.250 147 R HN -0.138 8.038 8.270 -0.048 0.065 0.465 148 P HA -0.076 nan 4.420 nan 0.000 0.270 148 P C -1.622 175.634 177.300 -0.073 0.000 1.242 148 P CA 0.167 63.143 63.100 -0.207 0.000 0.768 148 P CB 0.269 31.749 31.700 -0.367 0.000 0.820 149 Q N 4.215 123.992 119.800 -0.040 0.000 2.486 149 Q HA 0.433 nan 4.340 nan 0.000 0.274 149 Q C -1.614 174.370 176.000 -0.027 0.000 1.076 149 Q CA -2.060 53.733 55.803 -0.017 0.000 0.872 149 Q CB 4.667 33.401 28.738 -0.006 0.000 1.383 149 Q HN 0.872 9.116 8.270 -0.043 0.000 0.478 150 V N 0.714 120.620 119.914 -0.014 0.000 2.567 150 V HA 0.193 nan 4.120 nan 0.000 0.298 150 V C 0.144 176.256 176.094 0.030 0.000 1.047 150 V CA -0.724 61.561 62.300 -0.025 0.000 0.880 150 V CB 2.528 34.328 31.823 -0.039 0.000 1.009 150 V HN 0.201 8.393 8.190 0.004 0.000 0.429 151 Q N 7.712 127.564 119.800 0.088 0.000 2.197 151 Q HA -0.424 nan 4.340 nan 0.000 0.211 151 Q C 1.274 177.305 176.000 0.052 0.000 0.993 151 Q CA 3.741 59.598 55.803 0.090 0.000 0.883 151 Q CB 0.156 29.002 28.738 0.179 0.000 0.916 151 Q HN 0.671 9.034 8.270 0.156 0.000 0.418 152 E N -2.241 117.984 120.200 0.041 0.000 2.085 152 E HA -0.310 nan 4.350 nan 0.000 0.194 152 E C 2.491 179.102 176.600 0.018 0.000 0.994 152 E CA 3.403 59.820 56.400 0.028 0.000 0.801 152 E CB -0.853 28.862 29.700 0.025 0.000 0.743 152 E HN 0.476 8.842 8.360 0.043 0.019 0.453 153 R N -0.713 119.798 120.500 0.018 0.000 2.062 153 R HA -0.193 nan 4.340 nan 0.000 0.226 153 R C 2.085 178.384 176.300 -0.002 0.000 1.125 153 R CA 2.729 58.836 56.100 0.011 0.000 0.966 153 R CB 0.041 30.355 30.300 0.023 0.000 0.861 153 R HN -0.451 7.725 8.270 0.022 0.107 0.433 154 L N -1.125 120.104 121.223 0.010 0.000 1.997 154 L HA -0.447 nan 4.340 nan 0.000 0.216 154 L C 1.664 178.517 176.870 -0.029 0.000 1.074 154 L CA 3.646 58.491 54.840 0.007 0.000 0.763 154 L CB -0.514 41.561 42.059 0.027 0.000 0.890 154 L HN -0.031 8.211 8.230 0.020 0.000 0.434 155 T N 0.686 115.233 114.554 -0.012 0.000 2.684 155 T HA -0.407 nan 4.350 nan 0.000 0.267 155 T C 2.424 177.091 174.700 -0.055 0.000 1.036 155 T CA 4.824 66.913 62.100 -0.019 0.000 1.148 155 T CB -0.710 68.163 68.868 0.008 0.000 0.863 155 T HN -0.081 8.163 8.240 0.007 0.000 0.436 156 Q N 0.780 120.549 119.800 -0.051 0.000 2.061 156 Q HA -0.348 nan 4.340 nan 0.000 0.204 156 Q C 2.300 178.223 176.000 -0.128 0.000 0.984 156 Q CA 3.218 58.981 55.803 -0.066 0.000 0.846 156 Q CB -0.882 27.832 28.738 -0.039 0.000 0.902 156 Q HN -0.570 7.609 8.270 -0.030 0.072 0.421 157 Q N -0.239 119.451 119.800 -0.183 0.000 2.061 157 Q HA -0.331 nan 4.340 nan 0.000 0.204 157 Q C 2.650 178.293 176.000 -0.595 0.000 0.984 157 Q CA 3.275 58.844 55.803 -0.391 0.000 0.846 157 Q CB -0.043 28.427 28.738 -0.446 0.000 0.902 157 Q HN 0.049 8.242 8.270 -0.128 0.000 0.421 158 I N -0.597 119.704 120.570 -0.448 0.000 2.208 158 I HA -0.512 nan 4.170 nan 0.000 0.245 158 I C 1.914 177.924 176.117 -0.179 0.000 1.097 158 I CA 3.651 64.774 61.300 -0.296 0.000 1.363 158 I CB -0.347 37.594 38.000 -0.098 0.000 1.051 158 I HN -0.161 7.862 8.210 -0.313 0.000 0.413 159 L N 0.002 121.138 121.223 -0.147 0.000 1.970 159 L HA -0.394 nan 4.340 nan 0.000 0.212 159 L C 1.631 178.445 176.870 -0.093 0.000 1.071 159 L CA 3.749 58.524 54.840 -0.109 0.000 0.751 159 L CB -0.306 41.698 42.059 -0.091 0.000 0.889 159 L HN -0.496 7.648 8.230 -0.144 0.000 0.432 160 I N -1.790 118.719 120.570 -0.102 0.000 2.163 160 I HA -0.689 nan 4.170 nan 0.000 0.243 160 I C 1.610 177.705 176.117 -0.038 0.000 1.085 160 I CA 4.301 65.561 61.300 -0.066 0.000 1.347 160 I CB -0.709 37.252 38.000 -0.065 0.000 1.044 160 I HN -0.222 7.912 8.210 -0.126 0.000 0.408 161 A N -0.114 122.672 122.820 -0.056 0.000 1.873 161 A HA -0.376 nan 4.320 nan 0.000 0.218 161 A C 2.033 179.668 177.584 0.085 0.000 1.193 161 A CA 3.404 55.495 52.037 0.091 0.000 0.629 161 A CB -0.962 18.154 19.000 0.194 0.000 0.826 161 A HN -0.053 7.994 8.150 -0.172 0.000 0.447 162 L N -2.608 118.625 121.223 0.016 0.000 2.046 162 L HA -0.518 nan 4.340 nan 0.000 0.208 162 L C 2.431 179.277 176.870 -0.041 0.000 1.077 162 L CA 3.107 57.929 54.840 -0.029 0.000 0.747 162 L CB -0.392 41.619 42.059 -0.081 0.000 0.896 162 L HN -0.137 8.080 8.230 -0.021 0.000 0.432 163 Q N -1.369 118.414 119.800 -0.029 0.000 2.061 163 Q HA -0.450 nan 4.340 nan 0.000 0.204 163 Q C 2.840 178.838 176.000 -0.003 0.000 0.984 163 Q CA 3.693 59.488 55.803 -0.013 0.000 0.846 163 Q CB -0.180 28.553 28.738 -0.008 0.000 0.902 163 Q HN 0.177 8.426 8.270 -0.035 0.000 0.421 164 T N 1.906 116.462 114.554 0.004 0.000 2.674 164 T HA -0.249 nan 4.350 nan 0.000 0.265 164 T C 1.840 176.547 174.700 0.011 0.000 1.039 164 T CA 4.007 66.111 62.100 0.008 0.000 1.150 164 T CB -0.344 68.533 68.868 0.015 0.000 0.864 164 T HN -0.019 8.224 8.240 0.005 0.000 0.427 165 L N -0.614 120.623 121.223 0.025 0.000 2.056 165 L HA -0.264 nan 4.340 nan 0.000 0.207 165 L C 2.060 178.925 176.870 -0.008 0.000 1.078 165 L CA 2.925 57.779 54.840 0.024 0.000 0.749 165 L CB 0.090 42.184 42.059 0.059 0.000 0.901 165 L HN -0.298 7.956 8.230 0.040 0.000 0.433 166 L N -5.779 115.421 121.223 -0.038 0.000 2.395 166 L HA -0.039 nan 4.340 nan 0.000 0.218 166 L C 0.964 177.839 176.870 0.009 0.000 1.130 166 L CA 0.290 55.104 54.840 -0.044 0.000 0.826 166 L CB 0.167 42.153 42.059 -0.123 0.000 0.941 166 L HN 0.051 8.253 8.230 -0.047 0.000 0.451 167 G N -1.062 107.744 108.800 0.010 0.000 2.246 167 G HA2 -0.446 nan 3.960 nan 0.000 0.273 167 G HA3 -0.446 nan 3.960 nan 0.000 0.273 167 G C -1.329 173.592 174.900 0.033 0.000 1.055 167 G CA 0.833 45.944 45.100 0.019 0.000 0.851 167 G HN -0.264 7.990 8.290 0.002 0.037 0.500 168 T N -1.613 112.966 114.554 0.042 0.000 2.956 168 T HA 0.221 nan 4.350 nan 0.000 0.312 168 T C -2.215 172.521 174.700 0.059 0.000 1.151 168 T CA -1.127 61.011 62.100 0.063 0.000 1.024 168 T CB 2.944 71.880 68.868 0.114 0.000 1.140 168 T HN -0.723 7.522 8.240 0.030 0.013 0.473 169 N N -0.253 118.482 118.700 0.057 0.000 2.424 169 N HA -0.047 nan 4.740 nan 0.000 0.178 169 N C -0.258 175.313 175.510 0.101 0.000 1.060 169 N CA 0.489 53.571 53.050 0.054 0.000 0.901 169 N CB 0.423 38.932 38.487 0.036 0.000 0.979 169 N HN 0.340 8.750 8.380 0.051 0.000 0.451 170 N N 0.771 119.557 118.700 0.144 0.000 2.744 170 N HA -0.044 nan 4.740 nan 0.000 0.290 170 N C -2.113 173.636 175.510 0.399 0.000 1.206 170 N CA 0.462 53.680 53.050 0.279 0.000 1.119 170 N CB -1.170 37.421 38.487 0.173 0.000 1.449 170 N HN -0.124 8.278 8.380 0.115 0.047 0.514 171 V N 0.504 120.541 119.914 0.206 0.000 2.925 171 V HA 0.776 nan 4.120 nan 0.000 0.311 171 V C -2.467 173.350 176.094 -0.462 0.000 1.104 171 V CA -1.229 61.010 62.300 -0.101 0.000 0.954 171 V CB 4.523 36.312 31.823 -0.057 0.000 1.022 171 V HN 0.053 8.320 8.190 0.184 0.034 0.427 172 A N 4.075 126.367 122.820 -0.879 0.000 2.422 172 A HA 0.953 nan 4.320 nan 0.000 0.302 172 A C -2.684 174.527 177.584 -0.621 0.000 1.041 172 A CA -1.267 50.141 52.037 -1.048 0.000 0.708 172 A CB 3.321 20.904 19.000 -2.362 0.000 1.257 172 A HN 0.773 8.444 8.150 -0.798 0.000 0.414 173 V N 2.208 121.963 119.914 -0.264 0.000 2.623 173 V HA 0.687 nan 4.120 nan 0.000 0.304 173 V C -2.153 174.010 176.094 0.115 0.000 1.054 173 V CA -0.738 61.544 62.300 -0.030 0.000 0.882 173 V CB 3.095 34.889 31.823 -0.047 0.000 1.002 173 V HN 0.766 8.818 8.190 -0.231 0.000 0.424 174 S N 4.870 120.692 115.700 0.204 0.000 2.532 174 S HA 0.973 nan 4.470 nan 0.000 0.299 174 S C -1.894 172.758 174.600 0.088 0.000 1.105 174 S CA -2.193 56.104 58.200 0.161 0.000 1.018 174 S CB 1.933 65.231 63.200 0.163 0.000 1.021 174 S HN 0.655 9.098 8.310 0.221 0.000 0.483 175 I N 6.088 126.696 120.570 0.064 0.000 2.466 175 I HA 0.545 nan 4.170 nan 0.000 0.289 175 I C -2.632 173.514 176.117 0.048 0.000 1.026 175 I CA -0.751 60.578 61.300 0.048 0.000 1.078 175 I CB 3.553 41.579 38.000 0.043 0.000 1.249 175 I HN 0.997 9.247 8.210 0.067 0.000 0.429 176 D N 7.164 127.588 120.400 0.040 0.000 2.408 176 D HA 0.711 nan 4.640 nan 0.000 0.243 176 D C -2.547 173.778 176.300 0.042 0.000 1.075 176 D CA -1.498 52.528 54.000 0.043 0.000 0.832 176 D CB 3.392 44.212 40.800 0.034 0.000 1.162 176 D HN 0.408 8.797 8.370 0.032 0.000 0.515 177 A N 3.822 126.679 122.820 0.061 0.000 2.587 177 A HA 0.879 nan 4.320 nan 0.000 0.293 177 A C -2.683 174.947 177.584 0.077 0.000 1.087 177 A CA -0.991 51.067 52.037 0.035 0.000 0.692 177 A CB 4.261 23.244 19.000 -0.030 0.000 1.291 177 A HN 0.821 9.023 8.150 0.087 0.000 0.407 178 V N 0.133 120.050 119.914 0.006 0.000 2.435 178 V HA 0.363 nan 4.120 nan 0.000 0.290 178 V C -1.141 174.900 176.094 -0.087 0.000 1.030 178 V CA -1.005 61.278 62.300 -0.029 0.000 0.881 178 V CB 1.723 33.460 31.823 -0.144 0.000 0.983 178 V HN 0.624 8.691 8.190 -0.022 0.110 0.445 179 H N 6.462 125.443 119.070 -0.148 0.000 2.541 179 H HA 0.422 nan 4.556 nan 0.000 0.316 179 H C 0.711 175.946 175.328 -0.154 0.000 1.043 179 H CA -1.050 54.955 56.048 -0.071 0.000 1.232 179 H CB 1.144 30.895 29.762 -0.019 0.000 1.406 179 H HN 0.411 8.789 8.280 0.163 0.000 0.469 180 Y N 4.021 124.370 120.300 0.081 0.000 2.571 180 Y HA -0.221 nan 4.550 nan 0.000 0.294 180 Y C 1.660 177.590 175.900 0.050 0.000 1.141 180 Y CA 3.717 61.849 58.100 0.053 0.000 1.308 180 Y CB -0.568 37.908 38.460 0.028 0.000 1.002 180 Y HN 0.596 9.065 8.280 0.316 0.000 0.551 181 c N 0.007 118.717 118.600 0.183 0.000 2.422 181 c HA -0.328 nan 4.570 nan 0.000 0.279 181 c C 1.266 175.363 174.090 0.012 0.000 1.305 181 c CA 4.696 61.086 56.329 0.101 0.000 1.757 181 c CB -1.798 40.848 42.510 0.226 0.000 1.962 181 c HN 0.415 8.727 8.230 0.230 0.056 0.499 182 V N -0.943 118.992 119.914 0.035 0.000 2.672 182 V HA -0.183 nan 4.120 nan 0.000 0.242 182 V C 1.556 177.630 176.094 -0.033 0.000 1.059 182 V CA 3.739 66.032 62.300 -0.012 0.000 1.081 182 V CB -0.170 31.639 31.823 -0.024 0.000 0.752 182 V HN 0.012 8.094 8.190 0.074 0.153 0.472 183 K N 0.042 120.402 120.400 -0.068 0.000 2.044 183 K HA -0.168 nan 4.320 nan 0.000 0.204 183 K C 1.444 178.054 176.600 0.018 0.000 1.045 183 K CA 3.013 59.252 56.287 -0.080 0.000 0.951 183 K CB 0.251 32.595 32.500 -0.260 0.000 0.738 183 K HN -0.082 8.114 8.250 -0.090 0.000 0.443 184 A N -2.624 120.264 122.820 0.113 0.000 2.168 184 A HA -0.076 nan 4.320 nan 0.000 0.215 184 A C -0.557 177.069 177.584 0.070 0.000 1.152 184 A CA 1.368 53.497 52.037 0.152 0.000 0.716 184 A CB 0.503 19.654 19.000 0.252 0.000 0.794 184 A HN -0.299 7.822 8.150 0.138 0.111 0.465 185 R N -5.439 115.078 120.500 0.028 0.000 2.829 185 R HA 0.083 nan 4.340 nan 0.000 0.267 185 R C -0.726 175.553 176.300 -0.036 0.000 1.051 185 R CA -0.561 55.534 56.100 -0.009 0.000 0.927 185 R CB 2.029 32.314 30.300 -0.025 0.000 1.292 185 R HN -0.861 7.379 8.270 0.022 0.043 0.445 186 G N 1.426 110.201 108.800 -0.043 0.000 2.565 186 G HA2 -0.362 nan 3.960 nan 0.000 0.295 186 G HA3 -0.362 nan 3.960 nan 0.000 0.295 186 G C 0.336 175.227 174.900 -0.015 0.000 1.165 186 G CA 1.109 46.187 45.100 -0.036 0.000 0.977 186 G HN 0.237 8.506 8.290 -0.035 0.000 0.546 187 I N 4.231 124.793 120.570 -0.013 0.000 2.830 187 I HA -0.194 nan 4.170 nan 0.000 0.263 187 I C -0.601 175.511 176.117 -0.009 0.000 1.230 187 I CA -0.236 61.059 61.300 -0.008 0.000 1.480 187 I CB 0.019 38.014 38.000 -0.007 0.000 1.095 187 I HN 0.063 8.263 8.210 -0.017 0.000 0.455 188 R N -1.625 118.869 120.500 -0.011 0.000 3.205 188 R HA -0.337 nan 4.340 nan 0.000 0.249 188 R C -1.265 175.027 176.300 -0.014 0.000 0.937 188 R CA 0.541 56.636 56.100 -0.008 0.000 0.641 188 R CB -2.617 27.684 30.300 0.002 0.000 1.114 188 R HN -0.498 7.724 8.270 -0.015 0.039 0.451 189 D N -0.124 120.262 120.400 -0.024 0.000 2.339 189 D HA 0.045 nan 4.640 nan 0.000 0.241 189 D C -0.562 175.713 176.300 -0.041 0.000 1.183 189 D CA -0.092 53.892 54.000 -0.028 0.000 0.859 189 D CB 0.677 41.459 40.800 -0.030 0.000 1.067 189 D HN -0.559 7.794 8.370 -0.028 0.000 0.484 190 A N 4.413 127.214 122.820 -0.030 0.000 2.206 190 A HA 0.097 nan 4.320 nan 0.000 0.211 190 A C 0.585 178.146 177.584 -0.039 0.000 1.158 190 A CA 1.414 53.431 52.037 -0.034 0.000 0.761 190 A CB 0.658 19.651 19.000 -0.013 0.000 0.801 190 A HN 0.334 8.471 8.150 -0.020 0.000 0.473 191 T N -7.026 107.507 114.554 -0.035 0.000 2.954 191 T HA 0.213 nan 4.350 nan 0.000 0.252 191 T C 0.615 175.296 174.700 -0.031 0.000 0.983 191 T CA -0.391 61.691 62.100 -0.030 0.000 0.941 191 T CB 0.932 69.788 68.868 -0.020 0.000 1.141 191 T HN -0.420 8.038 8.240 -0.033 -0.237 0.500 192 S N 4.327 120.007 115.700 -0.034 0.000 2.572 192 S HA -0.044 nan 4.470 nan 0.000 0.279 192 S C -0.680 173.905 174.600 -0.025 0.000 1.341 192 S CA 0.397 58.580 58.200 -0.028 0.000 1.043 192 S CB 0.817 63.998 63.200 -0.031 0.000 0.887 192 S HN -0.465 8.102 8.310 -0.037 -0.280 0.516 193 A N 1.798 124.614 122.820 -0.007 0.000 2.515 193 A HA 0.446 nan 4.320 nan 0.000 0.298 193 A C -1.244 176.356 177.584 0.026 0.000 1.059 193 A CA -0.267 51.782 52.037 0.021 0.000 0.698 193 A CB 2.484 21.497 19.000 0.021 0.000 1.289 193 A HN 0.069 8.215 8.150 -0.007 0.000 0.404 194 T N 3.874 118.465 114.554 0.060 0.000 2.824 194 T HA 0.319 nan 4.350 nan 0.000 0.280 194 T C -0.951 173.788 174.700 0.064 0.000 0.995 194 T CA -0.436 61.689 62.100 0.040 0.000 1.009 194 T CB 1.666 70.536 68.868 0.004 0.000 0.955 194 T HN 0.465 8.778 8.240 0.121 0.000 0.452 195 T N 6.222 120.802 114.554 0.043 0.000 2.824 195 T HA 0.679 nan 4.350 nan 0.000 0.282 195 T C -1.101 173.626 174.700 0.046 0.000 0.993 195 T CA -0.501 61.626 62.100 0.045 0.000 0.967 195 T CB 1.651 70.538 68.868 0.033 0.000 0.960 195 T HN 0.274 8.531 8.240 0.028 0.000 0.441 196 T N 1.686 116.273 114.554 0.054 0.000 2.893 196 T HA 0.557 nan 4.350 nan 0.000 0.293 196 T C -2.028 172.710 174.700 0.063 0.000 1.027 196 T CA -1.356 60.776 62.100 0.053 0.000 0.988 196 T CB 2.225 71.124 68.868 0.050 0.000 1.043 196 T HN 0.641 8.915 8.240 0.057 0.000 0.461 197 T N -2.352 112.244 114.554 0.070 0.000 2.900 197 T HA 0.801 nan 4.350 nan 0.000 0.295 197 T C -1.531 173.209 174.700 0.067 0.000 1.044 197 T CA -2.342 59.816 62.100 0.096 0.000 0.995 197 T CB 2.207 71.165 68.868 0.150 0.000 1.072 197 T HN -0.056 8.221 8.240 0.061 0.000 0.473 198 S N 1.638 117.365 115.700 0.044 0.000 2.594 198 S HA 0.363 nan 4.470 nan 0.000 0.296 198 S C -1.865 172.716 174.600 -0.031 0.000 1.124 198 S CA -0.914 57.291 58.200 0.007 0.000 1.011 198 S CB 1.854 65.045 63.200 -0.016 0.000 1.016 198 S HN 0.970 9.310 8.310 0.050 0.000 0.485 199 L N 3.259 124.476 121.223 -0.009 0.000 2.346 199 L HA 0.811 nan 4.340 nan 0.000 0.276 199 L C -1.056 175.822 176.870 0.013 0.000 1.006 199 L CA -1.025 53.801 54.840 -0.022 0.000 0.817 199 L CB 2.278 44.377 42.059 0.067 0.000 1.272 199 L HN 0.393 8.633 8.230 0.017 0.000 0.421 200 G N -0.922 107.898 108.800 0.033 0.000 2.498 200 G HA2 0.473 nan 3.960 nan 0.000 0.312 200 G HA3 0.473 nan 3.960 nan 0.000 0.312 200 G C -1.292 173.689 174.900 0.135 0.000 1.230 200 G CA -1.652 43.484 45.100 0.061 0.000 0.968 200 G HN 0.334 8.628 8.290 0.007 0.000 0.481 201 G N 1.463 110.310 108.800 0.077 0.000 2.614 201 G HA2 -0.493 nan 3.960 nan 0.000 0.303 201 G HA3 -0.493 nan 3.960 nan 0.000 0.303 201 G C 1.192 176.100 174.900 0.013 0.000 1.270 201 G CA 1.022 46.152 45.100 0.051 0.000 0.988 201 G HN 0.129 8.449 8.290 0.050 0.000 0.551 202 L N 2.167 123.346 121.223 -0.073 0.000 2.189 202 L HA -0.430 nan 4.340 nan 0.000 0.214 202 L C 2.564 179.303 176.870 -0.218 0.000 1.097 202 L CA 2.733 57.460 54.840 -0.189 0.000 0.764 202 L CB -0.193 41.675 42.059 -0.318 0.000 0.900 202 L HN 0.247 8.857 8.230 -0.065 -0.419 0.436 203 F N -3.368 116.546 119.950 -0.060 0.000 2.546 203 F HA -0.341 nan 4.527 nan 0.000 0.298 203 F C 1.244 177.018 175.800 -0.044 0.000 1.120 203 F CA 3.188 61.146 58.000 -0.070 0.000 1.456 203 F CB -0.695 38.204 39.000 -0.169 0.000 1.088 203 F HN -0.501 7.785 8.300 0.028 0.031 0.572 204 K N -1.977 118.481 120.400 0.097 0.000 2.367 204 K HA 0.040 nan 4.320 nan 0.000 0.198 204 K C 1.719 178.321 176.600 0.004 0.000 1.132 204 K CA 1.483 57.803 56.287 0.054 0.000 0.941 204 K CB 1.014 33.545 32.500 0.051 0.000 1.052 204 K HN -0.113 8.002 8.250 0.070 0.177 0.507 205 S N 0.312 116.003 115.700 -0.015 0.000 2.325 205 S HA -0.111 nan 4.470 nan 0.000 0.214 205 S C 0.199 174.765 174.600 -0.057 0.000 1.031 205 S CA 2.746 60.926 58.200 -0.034 0.000 0.972 205 S CB 0.505 63.683 63.200 -0.036 0.000 0.908 205 S HN -0.188 8.116 8.310 -0.010 0.000 0.453 206 S N 2.725 118.375 115.700 -0.083 0.000 2.443 206 S HA -0.027 nan 4.470 nan 0.000 0.284 206 S C 0.399 174.928 174.600 -0.118 0.000 1.206 206 S CA -0.454 57.686 58.200 -0.099 0.000 1.074 206 S CB 0.155 63.279 63.200 -0.126 0.000 0.963 206 S HN -0.450 7.697 8.310 -0.096 0.105 0.501 207 Q N 9.260 128.983 119.800 -0.128 0.000 2.170 207 Q HA -0.372 nan 4.340 nan 0.000 0.203 207 Q C 1.464 177.333 176.000 -0.219 0.000 0.976 207 Q CA 3.463 59.123 55.803 -0.238 0.000 0.858 207 Q CB -0.158 28.473 28.738 -0.179 0.000 0.907 207 Q HN 0.792 9.005 8.270 -0.095 0.000 0.433 208 N N -0.801 117.844 118.700 -0.091 0.000 2.058 208 N HA -0.247 nan 4.740 nan 0.000 0.191 208 N C 1.998 177.498 175.510 -0.016 0.000 1.037 208 N CA 3.339 56.374 53.050 -0.024 0.000 0.848 208 N CB -0.227 38.245 38.487 -0.026 0.000 1.021 208 N HN -0.137 8.166 8.380 -0.084 0.026 0.422 209 T N 3.410 117.918 114.554 -0.078 0.000 2.737 209 T HA -0.288 nan 4.350 nan 0.000 0.265 209 T C 1.795 176.515 174.700 0.033 0.000 1.038 209 T CA 4.319 66.349 62.100 -0.117 0.000 1.144 209 T CB -0.432 68.230 68.868 -0.343 0.000 0.866 209 T HN -0.467 7.707 8.240 -0.109 0.000 0.434 210 R N 1.545 122.058 120.500 0.022 0.000 2.094 210 R HA -0.484 nan 4.340 nan 0.000 0.239 210 R C 1.941 178.395 176.300 0.258 0.000 1.137 210 R CA 3.830 60.025 56.100 0.159 0.000 0.943 210 R CB -0.074 30.206 30.300 -0.034 0.000 0.850 210 R HN 0.251 8.477 8.270 -0.074 0.000 0.433 211 H N -1.706 117.452 119.070 0.147 0.000 2.423 211 H HA -0.228 nan 4.556 nan 0.000 0.297 211 H C 2.715 178.110 175.328 0.113 0.000 1.075 211 H CA 2.576 58.691 56.048 0.110 0.000 1.342 211 H CB 0.065 29.865 29.762 0.063 0.000 1.395 211 H HN -0.014 8.235 8.280 -0.052 0.000 0.530 212 E N 0.254 120.603 120.200 0.248 0.000 2.077 212 E HA -0.411 nan 4.350 nan 0.000 0.193 212 E C 2.197 178.943 176.600 0.242 0.000 0.989 212 E CA 2.874 59.390 56.400 0.193 0.000 0.800 212 E CB -0.144 29.649 29.700 0.155 0.000 0.746 212 E HN -0.498 7.991 8.360 0.215 0.000 0.452 213 F N 1.012 121.087 119.950 0.209 0.000 2.060 213 F HA -0.327 nan 4.527 nan 0.000 0.295 213 F C 1.185 177.067 175.800 0.137 0.000 1.120 213 F CA 2.798 60.926 58.000 0.214 0.000 1.205 213 F CB 0.243 39.436 39.000 0.322 0.000 0.986 213 F HN -0.355 8.243 8.300 0.497 0.000 0.470 214 L N -2.816 118.386 121.223 -0.034 0.000 2.051 214 L HA -0.467 nan 4.340 nan 0.000 0.214 214 L C 1.860 178.640 176.870 -0.151 0.000 1.076 214 L CA 2.783 57.528 54.840 -0.159 0.000 0.758 214 L CB -0.561 41.561 42.059 0.105 0.000 0.890 214 L HN -0.147 8.278 8.230 0.326 0.000 0.433 215 R N -2.298 118.173 120.500 -0.049 0.000 2.120 215 R HA -0.221 nan 4.340 nan 0.000 0.234 215 R C 0.882 177.133 176.300 -0.081 0.000 1.123 215 R CA 2.146 58.214 56.100 -0.052 0.000 0.975 215 R CB 0.279 30.575 30.300 -0.006 0.000 0.866 215 R HN 0.066 8.244 8.270 0.033 0.112 0.446 216 A N -1.792 120.972 122.820 -0.094 0.000 2.016 216 A HA -0.030 nan 4.320 nan 0.000 0.217 216 A C -0.223 177.308 177.584 -0.088 0.000 1.162 216 A CA 1.174 53.177 52.037 -0.056 0.000 0.662 216 A CB 0.722 19.721 19.000 -0.003 0.000 0.812 216 A HN -0.424 7.544 8.150 -0.095 0.125 0.450 217 V N -1.456 118.295 119.914 -0.273 0.000 2.694 217 V HA -0.255 nan 4.120 nan 0.000 0.306 217 V C 0.299 176.345 176.094 -0.080 0.000 1.054 217 V CA 1.083 63.230 62.300 -0.256 0.000 1.161 217 V CB -0.877 30.699 31.823 -0.411 0.000 0.916 217 V HN -0.557 7.272 8.190 -0.383 0.131 0.490 218 R N 5.828 126.328 120.500 0.001 0.000 1.041 218 R HA -0.371 nan 4.340 nan 0.000 0.426 218 R C -1.910 174.484 176.300 0.157 0.000 1.363 218 R CA 0.409 56.542 56.100 0.055 0.000 1.277 218 R CB 0.028 30.325 30.300 -0.005 0.000 3.597 218 R HN 0.492 8.744 8.270 -0.030 0.000 0.505 219 H N 2.141 121.110 119.070 -0.169 0.000 3.766 219 H HA 0.316 nan 4.556 nan 0.000 0.346 219 H C -1.381 173.779 175.328 -0.280 0.000 1.689 219 H CA -1.473 54.405 56.048 -0.283 0.000 1.205 219 H CB 3.382 33.056 29.762 -0.147 0.000 1.575 219 H HN 0.346 8.693 8.280 0.113 0.000 0.704 220 H N -0.203 118.939 119.070 0.120 0.000 2.637 220 H HA 0.190 nan 4.556 nan 0.000 0.363 220 H C -0.934 174.428 175.328 0.056 0.000 1.131 220 H CA -0.802 55.279 56.048 0.055 0.000 1.183 220 H CB 2.348 32.120 29.762 0.018 0.000 1.637 220 H HN 0.076 8.405 8.280 0.082 0.000 0.531 221 N N 0.000 118.803 118.700 0.172 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.109 53.050 0.098 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.486 8.380 0.177 0.000 0.667