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_C 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 S N -1.150 114.557 115.700 0.011 0.000 6.462 2 S HA 0.133 nan 4.470 nan 0.000 0.096 2 S C -1.105 173.505 174.600 0.018 0.000 1.299 2 S CA 0.235 58.443 58.200 0.014 0.000 1.233 2 S CB 0.745 63.949 63.200 0.007 0.000 1.853 2 S HN -0.346 7.969 8.310 0.009 0.000 0.591 3 L N 2.358 123.584 121.223 0.005 0.000 2.331 3 L HA 0.233 nan 4.340 nan 0.000 0.275 3 L C -0.329 176.536 176.870 -0.009 0.000 1.022 3 L CA -0.583 54.257 54.840 0.001 0.000 0.812 3 L CB 1.559 43.598 42.059 -0.032 0.000 1.257 3 L HN -0.224 8.004 8.230 -0.004 0.000 0.435 4 S N 2.572 118.271 115.700 -0.003 0.000 2.614 4 S HA 0.146 nan 4.470 nan 0.000 0.265 4 S C 0.788 175.368 174.600 -0.033 0.000 1.303 4 S CA -0.709 57.490 58.200 -0.001 0.000 1.000 4 S CB 1.304 64.526 63.200 0.036 0.000 0.935 4 S HN 0.260 8.576 8.310 0.010 0.000 0.551 5 K N 2.469 122.856 120.400 -0.021 0.000 2.063 5 K HA -0.380 nan 4.320 nan 0.000 0.208 5 K C 2.306 178.871 176.600 -0.059 0.000 1.048 5 K CA 3.544 59.811 56.287 -0.033 0.000 0.928 5 K CB -0.228 32.263 32.500 -0.015 0.000 0.713 5 K HN 0.696 8.942 8.250 -0.006 0.000 0.442 6 E N -1.188 118.985 120.200 -0.044 0.000 2.031 6 E HA -0.271 nan 4.350 nan 0.000 0.193 6 E C 2.000 178.404 176.600 -0.326 0.000 0.994 6 E CA 3.000 59.357 56.400 -0.071 0.000 0.800 6 E CB -0.864 28.894 29.700 0.097 0.000 0.752 6 E HN 0.151 8.493 8.360 -0.008 0.013 0.447 7 A N -0.952 121.610 122.820 -0.430 0.000 1.908 7 A HA -0.308 nan 4.320 nan 0.000 0.218 7 A C 2.105 179.456 177.584 -0.388 0.000 1.181 7 A CA 2.972 54.611 52.037 -0.663 0.000 0.627 7 A CB -0.933 17.905 19.000 -0.270 0.000 0.818 7 A HN -0.393 7.636 8.150 -0.203 0.000 0.445 8 A N -1.309 121.374 122.820 -0.229 0.000 1.858 8 A HA -0.321 nan 4.320 nan 0.000 0.216 8 A C 1.964 179.462 177.584 -0.143 0.000 1.190 8 A CA 3.007 54.949 52.037 -0.158 0.000 0.617 8 A CB -0.828 18.114 19.000 -0.096 0.000 0.827 8 A HN -0.146 7.895 8.150 -0.181 0.000 0.443 9 L N -1.579 119.567 121.223 -0.129 0.000 1.971 9 L HA -0.524 nan 4.340 nan 0.000 0.215 9 L C 2.267 179.083 176.870 -0.091 0.000 1.072 9 L CA 3.426 58.209 54.840 -0.094 0.000 0.758 9 L CB -0.471 41.548 42.059 -0.067 0.000 0.889 9 L HN -0.116 8.038 8.230 -0.127 0.000 0.433 10 V N -1.508 118.343 119.914 -0.106 0.000 2.282 10 V HA -0.563 nan 4.120 nan 0.000 0.249 10 V C 2.042 178.162 176.094 0.043 0.000 1.057 10 V CA 4.595 66.896 62.300 0.002 0.000 1.032 10 V CB -1.060 30.777 31.823 0.024 0.000 0.645 10 V HN 0.128 8.210 8.190 -0.179 0.000 0.447 11 H N -0.404 118.529 119.070 -0.230 0.000 2.319 11 H HA -0.411 nan 4.556 nan 0.000 0.299 11 H C 1.967 177.187 175.328 -0.179 0.000 1.092 11 H CA 3.731 59.554 56.048 -0.374 0.000 1.302 11 H CB -0.099 29.132 29.762 -0.885 0.000 1.373 11 H HN -0.087 8.087 8.280 -0.176 0.000 0.497 12 E N -0.704 119.316 120.200 -0.301 0.000 2.051 12 E HA -0.463 nan 4.350 nan 0.000 0.192 12 E C 2.269 178.755 176.600 -0.190 0.000 0.991 12 E CA 2.996 59.227 56.400 -0.282 0.000 0.799 12 E CB -0.130 29.475 29.700 -0.158 0.000 0.748 12 E HN 0.025 8.276 8.360 -0.182 0.000 0.449 13 A N 0.011 122.763 122.820 -0.113 0.000 1.892 13 A HA -0.290 nan 4.320 nan 0.000 0.218 13 A C 2.214 179.763 177.584 -0.060 0.000 1.188 13 A CA 3.254 55.252 52.037 -0.065 0.000 0.631 13 A CB -0.778 18.203 19.000 -0.030 0.000 0.822 13 A HN 0.230 8.320 8.150 -0.100 0.000 0.447 14 L N -2.552 118.647 121.223 -0.040 0.000 2.017 14 L HA -0.446 nan 4.340 nan 0.000 0.208 14 L C 2.315 179.155 176.870 -0.050 0.000 1.073 14 L CA 3.184 58.021 54.840 -0.004 0.000 0.745 14 L CB -0.386 41.745 42.059 0.119 0.000 0.894 14 L HN -0.087 8.129 8.230 -0.023 0.000 0.432 15 V N -1.214 118.609 119.914 -0.151 0.000 2.343 15 V HA -0.470 nan 4.120 nan 0.000 0.247 15 V C 2.680 178.714 176.094 -0.099 0.000 1.051 15 V CA 3.914 66.120 62.300 -0.157 0.000 1.036 15 V CB -1.320 30.321 31.823 -0.304 0.000 0.654 15 V HN -0.097 7.944 8.190 -0.248 0.000 0.451 16 A N 0.923 123.682 122.820 -0.101 0.000 1.883 16 A HA -0.278 nan 4.320 nan 0.000 0.217 16 A C 1.574 179.131 177.584 -0.045 0.000 1.186 16 A CA 3.053 55.049 52.037 -0.068 0.000 0.624 16 A CB -0.445 18.516 19.000 -0.065 0.000 0.822 16 A HN 0.485 8.557 8.150 -0.129 0.000 0.444 17 R N -3.039 117.437 120.500 -0.039 0.000 2.307 17 R HA 0.017 nan 4.340 nan 0.000 0.199 17 R C 0.059 176.349 176.300 -0.018 0.000 1.000 17 R CA -0.834 55.251 56.100 -0.026 0.000 1.023 17 R CB -0.193 30.093 30.300 -0.024 0.000 0.908 17 R HN -0.194 8.048 8.270 -0.046 0.000 0.473 18 G N -2.370 106.418 108.800 -0.020 0.000 2.176 18 G HA2 -0.346 nan 3.960 nan 0.000 0.252 18 G HA3 -0.346 nan 3.960 nan 0.000 0.252 18 G C 0.032 174.936 174.900 0.006 0.000 1.024 18 G CA 0.710 45.806 45.100 -0.007 0.000 0.755 18 G HN -0.391 7.673 8.290 -0.032 0.207 0.507 19 L N -2.162 119.067 121.223 0.009 0.000 2.728 19 L HA 0.193 nan 4.340 nan 0.000 0.238 19 L C -0.689 176.216 176.870 0.059 0.000 1.143 19 L CA -0.831 54.021 54.840 0.021 0.000 0.937 19 L CB 0.227 42.286 42.059 -0.000 0.000 1.225 19 L HN -0.057 8.150 8.230 -0.000 0.023 0.507 20 E N -1.584 118.663 120.200 0.079 0.000 2.392 20 E HA -0.030 nan 4.350 nan 0.000 0.259 20 E C -0.117 176.561 176.600 0.130 0.000 1.108 20 E CA -0.266 56.225 56.400 0.152 0.000 0.916 20 E CB 1.236 31.035 29.700 0.166 0.000 0.989 20 E HN -0.615 7.710 8.360 0.048 0.064 0.432 21 T N 4.378 119.028 114.554 0.160 0.000 2.888 21 T HA 0.148 nan 4.350 nan 0.000 0.301 21 T C -1.815 172.934 174.700 0.082 0.000 1.001 21 T CA -0.422 61.738 62.100 0.100 0.000 1.147 21 T CB -0.228 68.687 68.868 0.078 0.000 0.931 21 T HN 0.247 8.624 8.240 0.229 0.000 0.541 22 P HA -0.103 nan 4.420 nan 0.000 0.252 22 P C -1.466 175.853 177.300 0.032 0.000 1.183 22 P CA 0.530 63.654 63.100 0.039 0.000 0.973 22 P CB -0.349 31.368 31.700 0.028 0.000 0.990 23 L N 2.584 123.835 121.223 0.048 0.000 2.341 23 L HA 0.327 nan 4.340 nan 0.000 0.267 23 L C -0.242 176.647 176.870 0.033 0.000 1.009 23 L CA -0.751 54.113 54.840 0.039 0.000 0.819 23 L CB 2.380 44.479 42.059 0.066 0.000 1.323 23 L HN -0.107 8.162 8.230 0.064 0.000 0.425 24 R N 2.575 123.086 120.500 0.018 0.000 2.589 24 R HA 0.435 nan 4.340 nan 0.000 0.293 24 R C -2.018 174.287 176.300 0.009 0.000 0.963 24 R CA -2.674 53.432 56.100 0.009 0.000 0.905 24 R CB 0.634 30.932 30.300 -0.004 0.000 1.144 24 R HN 0.191 8.468 8.270 0.012 0.000 0.459 25 P HA 0.088 nan 4.420 nan 0.000 0.268 25 P C -1.996 175.297 177.300 -0.012 0.000 1.205 25 P CA -1.048 62.053 63.100 0.002 0.000 0.771 25 P CB -0.069 31.629 31.700 -0.004 0.000 0.858 26 P HA -0.047 nan 4.420 nan 0.000 0.257 26 P C -0.201 177.071 177.300 -0.047 0.000 1.189 26 P CA 0.066 63.163 63.100 -0.005 0.000 0.780 26 P CB 0.385 32.095 31.700 0.016 0.000 0.772 27 V N 3.919 123.790 119.914 -0.072 0.000 2.380 27 V HA -0.223 nan 4.120 nan 0.000 0.251 27 V C 0.662 176.486 176.094 -0.451 0.000 1.063 27 V CA 1.695 63.869 62.300 -0.211 0.000 1.055 27 V CB -0.343 31.401 31.823 -0.131 0.000 0.657 27 V HN 0.387 8.557 8.190 -0.032 0.000 0.455 28 H N -4.003 115.079 119.070 0.020 0.000 3.079 28 H HA 0.184 nan 4.556 nan 0.000 0.356 28 H C -1.311 174.030 175.328 0.022 0.000 1.221 28 H CA -1.250 54.809 56.048 0.020 0.000 1.185 28 H CB 2.342 32.116 29.762 0.021 0.000 1.882 28 H HN -0.503 7.774 8.280 0.033 0.022 0.543 29 E N 3.802 124.095 120.200 0.156 0.000 1.985 29 E HA -0.039 nan 4.350 nan 0.000 0.268 29 E C -0.733 175.918 176.600 0.085 0.000 1.219 29 E CA 0.446 56.901 56.400 0.092 0.000 0.942 29 E CB -0.496 29.245 29.700 0.069 0.000 1.045 29 E HN 0.213 8.678 8.360 0.174 0.000 0.413 30 M N 4.522 124.170 119.600 0.081 0.000 2.472 30 M HA 0.129 nan 4.480 nan 0.000 0.331 30 M C -0.324 176.010 176.300 0.056 0.000 1.170 30 M CA -0.718 54.622 55.300 0.067 0.000 1.009 30 M CB 2.082 34.728 32.600 0.076 0.000 1.672 30 M HN -0.354 7.985 8.290 0.081 0.000 0.453 31 D N 2.392 122.820 120.400 0.047 0.000 2.372 31 D HA 0.079 nan 4.640 nan 0.000 0.243 31 D C 0.556 176.886 176.300 0.050 0.000 1.121 31 D CA 0.395 54.421 54.000 0.043 0.000 0.898 31 D CB 0.906 41.727 40.800 0.035 0.000 1.202 31 D HN 0.131 8.527 8.370 0.044 0.000 0.428 32 N N 2.588 121.318 118.700 0.050 0.000 2.272 32 N HA -0.393 nan 4.740 nan 0.000 0.185 32 N C 1.747 177.292 175.510 0.059 0.000 1.014 32 N CA 3.272 56.357 53.050 0.058 0.000 0.870 32 N CB -0.219 38.301 38.487 0.055 0.000 0.975 32 N HN 0.578 8.985 8.380 0.045 0.000 0.433 33 E N -1.934 118.295 120.200 0.048 0.000 2.051 33 E HA -0.318 nan 4.350 nan 0.000 0.192 33 E C 2.264 178.896 176.600 0.054 0.000 0.991 33 E CA 3.888 60.315 56.400 0.045 0.000 0.799 33 E CB -0.445 29.275 29.700 0.032 0.000 0.748 33 E HN 0.612 8.968 8.360 0.043 0.030 0.449 34 T N -2.905 111.680 114.554 0.051 0.000 2.904 34 T HA -0.115 nan 4.350 nan 0.000 0.267 34 T C 2.142 176.884 174.700 0.069 0.000 1.059 34 T CA 3.263 65.395 62.100 0.054 0.000 1.137 34 T CB -0.679 68.216 68.868 0.045 0.000 0.879 34 T HN -0.344 7.833 8.240 0.047 0.091 0.467 35 R N 1.676 122.222 120.500 0.077 0.000 2.066 35 R HA -0.346 nan 4.340 nan 0.000 0.232 35 R C 2.147 178.511 176.300 0.106 0.000 1.131 35 R CA 3.782 59.938 56.100 0.094 0.000 0.955 35 R CB -0.171 30.186 30.300 0.095 0.000 0.851 35 R HN -0.203 8.109 8.270 0.070 0.000 0.432 36 K N -0.465 119.994 120.400 0.099 0.000 2.009 36 K HA -0.399 nan 4.320 nan 0.000 0.210 36 K C 2.469 179.129 176.600 0.100 0.000 1.049 36 K CA 3.489 59.837 56.287 0.102 0.000 0.929 36 K CB -0.289 32.267 32.500 0.092 0.000 0.714 36 K HN 0.193 8.496 8.250 0.088 0.000 0.440 37 S N -0.151 115.607 115.700 0.097 0.000 2.370 37 S HA -0.326 nan 4.470 nan 0.000 0.226 37 S C 2.315 176.950 174.600 0.058 0.000 1.033 37 S CA 3.172 61.426 58.200 0.090 0.000 1.011 37 S CB -0.309 62.939 63.200 0.081 0.000 0.852 37 S HN -0.364 7.999 8.310 0.089 0.000 0.457 38 L N 2.076 123.346 121.223 0.078 0.000 2.017 38 L HA -0.336 nan 4.340 nan 0.000 0.208 38 L C 2.190 179.168 176.870 0.180 0.000 1.073 38 L CA 2.983 57.883 54.840 0.100 0.000 0.745 38 L CB -0.333 41.810 42.059 0.140 0.000 0.894 38 L HN -0.295 7.986 8.230 0.084 0.000 0.432 39 I N -1.071 119.607 120.570 0.179 0.000 2.179 39 I HA -0.625 nan 4.170 nan 0.000 0.242 39 I C 1.661 177.838 176.117 0.101 0.000 1.088 39 I CA 4.122 65.537 61.300 0.191 0.000 1.357 39 I CB -0.526 37.575 38.000 0.169 0.000 1.051 39 I HN 0.225 8.524 8.210 0.148 0.000 0.409 40 A N -1.187 121.643 122.820 0.017 0.000 1.917 40 A HA -0.345 nan 4.320 nan 0.000 0.219 40 A C 2.074 179.589 177.584 -0.116 0.000 1.182 40 A CA 3.492 55.466 52.037 -0.105 0.000 0.633 40 A CB -1.108 17.778 19.000 -0.190 0.000 0.819 40 A HN 0.555 8.730 8.150 0.042 0.000 0.448 41 G N -1.957 106.792 108.800 -0.084 0.000 2.433 41 G HA2 -0.373 nan 3.960 nan 0.000 0.216 41 G HA3 -0.373 nan 3.960 nan 0.000 0.216 41 G C 1.466 176.281 174.900 -0.142 0.000 1.186 41 G CA 2.140 47.156 45.100 -0.140 0.000 0.779 41 G HN -0.006 8.168 8.290 -0.043 0.090 0.543 42 H N 2.574 121.633 119.070 -0.017 0.000 2.387 42 H HA -0.193 nan 4.556 nan 0.000 0.299 42 H C 2.593 177.914 175.328 -0.013 0.000 1.090 42 H CA 3.767 59.812 56.048 -0.004 0.000 1.332 42 H CB -0.042 29.731 29.762 0.018 0.000 1.386 42 H HN -0.314 7.965 8.280 -0.002 0.000 0.516 43 M N -1.120 118.530 119.600 0.083 0.000 2.117 43 M HA -0.271 nan 4.480 nan 0.000 0.262 43 M C 2.339 178.630 176.300 -0.015 0.000 1.065 43 M CA 2.070 57.382 55.300 0.020 0.000 1.114 43 M CB -1.418 31.159 32.600 -0.039 0.000 1.361 43 M HN 0.378 8.714 8.290 0.084 0.005 0.408 44 T N 2.659 117.182 114.554 -0.052 0.000 2.720 44 T HA -0.372 nan 4.350 nan 0.000 0.268 44 T C 2.281 176.961 174.700 -0.033 0.000 1.037 44 T CA 5.323 67.386 62.100 -0.061 0.000 1.144 44 T CB -0.795 68.019 68.868 -0.090 0.000 0.864 44 T HN 0.215 8.412 8.240 -0.071 0.000 0.444 45 E N 1.004 121.190 120.200 -0.024 0.000 2.077 45 E HA -0.265 nan 4.350 nan 0.000 0.193 45 E C 2.349 178.956 176.600 0.012 0.000 0.989 45 E CA 2.742 59.138 56.400 -0.007 0.000 0.800 45 E CB -0.707 28.991 29.700 -0.003 0.000 0.746 45 E HN -0.478 7.787 8.360 -0.033 0.075 0.452 46 I N 0.504 121.091 120.570 0.027 0.000 2.179 46 I HA -0.538 nan 4.170 nan 0.000 0.242 46 I C 2.158 178.285 176.117 0.017 0.000 1.088 46 I CA 3.851 65.169 61.300 0.030 0.000 1.357 46 I CB -0.141 37.885 38.000 0.044 0.000 1.051 46 I HN -0.077 8.086 8.210 0.037 0.069 0.409 47 M N -1.492 118.113 119.600 0.007 0.000 2.117 47 M HA -0.531 nan 4.480 nan 0.000 0.262 47 M C 2.410 178.711 176.300 0.000 0.000 1.065 47 M CA 4.330 59.632 55.300 0.002 0.000 1.114 47 M CB -0.317 32.277 32.600 -0.010 0.000 1.361 47 M HN 0.086 8.378 8.290 0.004 0.000 0.408 48 Q N -0.850 118.948 119.800 -0.003 0.000 2.124 48 Q HA -0.266 nan 4.340 nan 0.000 0.202 48 Q C 3.270 179.271 176.000 0.002 0.000 0.977 48 Q CA 2.908 58.709 55.803 -0.003 0.000 0.850 48 Q CB -0.101 28.633 28.738 -0.008 0.000 0.901 48 Q HN -0.179 8.087 8.270 -0.007 0.000 0.429 49 L N -0.310 120.917 121.223 0.006 0.000 2.191 49 L HA -0.291 nan 4.340 nan 0.000 0.212 49 L C 1.471 178.347 176.870 0.010 0.000 1.103 49 L CA 2.761 57.606 54.840 0.009 0.000 0.769 49 L CB -0.059 42.008 42.059 0.014 0.000 0.908 49 L HN -0.036 8.122 8.230 0.007 0.076 0.438 50 L N -4.817 116.413 121.223 0.010 0.000 2.599 50 L HA -0.053 nan 4.340 nan 0.000 0.230 50 L C -0.112 176.763 176.870 0.008 0.000 1.141 50 L CA 0.176 55.023 54.840 0.011 0.000 0.877 50 L CB 0.109 42.176 42.059 0.014 0.000 1.009 50 L HN -0.481 7.619 8.230 0.010 0.136 0.447 51 N N -3.730 114.973 118.700 0.005 0.000 2.818 51 N HA -0.320 nan 4.740 nan 0.000 0.250 51 N C -0.684 174.828 175.510 0.002 0.000 1.108 51 N CA 1.149 54.201 53.050 0.003 0.000 0.745 51 N CB -1.561 36.928 38.487 0.004 0.000 1.104 51 N HN -0.095 8.065 8.380 0.005 0.223 0.557 52 L N -0.382 120.842 121.223 0.001 0.000 2.349 52 L HA 0.052 nan 4.340 nan 0.000 0.275 52 L C 0.043 176.912 176.870 -0.002 0.000 1.115 52 L CA -0.181 54.659 54.840 0.000 0.000 0.820 52 L CB 0.475 42.533 42.059 -0.000 0.000 1.135 52 L HN -0.638 7.566 8.230 0.002 0.027 0.445 53 D N 3.858 124.257 120.400 -0.002 0.000 2.455 53 D HA -0.020 nan 4.640 nan 0.000 0.234 53 D C 0.792 177.090 176.300 -0.003 0.000 1.224 53 D CA -0.763 53.235 54.000 -0.002 0.000 0.999 53 D CB -0.540 40.260 40.800 -0.001 0.000 1.072 53 D HN 0.310 8.680 8.370 -0.001 0.000 0.514 54 L N 4.589 125.809 121.223 -0.006 0.000 2.642 54 L HA -0.212 nan 4.340 nan 0.000 0.236 54 L C 0.385 177.254 176.870 -0.002 0.000 1.169 54 L CA 1.468 56.304 54.840 -0.007 0.000 0.851 54 L CB -0.833 41.218 42.059 -0.013 0.000 0.968 54 L HN -0.086 8.141 8.230 -0.006 0.000 0.453 55 A N -1.722 121.098 122.820 -0.001 0.000 2.072 55 A HA -0.069 nan 4.320 nan 0.000 0.216 55 A C 0.388 177.973 177.584 0.002 0.000 1.156 55 A CA 0.108 52.145 52.037 0.001 0.000 0.701 55 A CB 0.546 19.546 19.000 0.000 0.000 0.816 55 A HN -0.610 7.679 8.150 -0.002 -0.140 0.458 56 D N 0.052 120.453 120.400 0.001 0.000 2.458 56 D HA -0.130 nan 4.640 nan 0.000 0.243 56 D C 1.186 177.487 176.300 0.002 0.000 1.146 56 D CA 0.672 54.673 54.000 0.001 0.000 0.877 56 D CB 1.610 42.410 40.800 -0.000 0.000 1.176 56 D HN -0.618 7.716 8.370 -0.000 0.036 0.461 57 D N 6.382 126.783 120.400 0.002 0.000 2.133 57 D HA -0.411 nan 4.640 nan 0.000 0.192 57 D C 1.808 178.110 176.300 0.003 0.000 1.001 57 D CA 3.560 57.562 54.000 0.003 0.000 0.844 57 D CB -0.421 40.380 40.800 0.001 0.000 0.944 57 D HN 0.424 8.795 8.370 0.001 0.000 0.447 58 S N -0.308 115.393 115.700 0.001 0.000 2.382 58 S HA -0.191 nan 4.470 nan 0.000 0.228 58 S C 1.821 176.421 174.600 0.000 0.000 1.027 58 S CA 2.832 61.032 58.200 -0.000 0.000 0.991 58 S CB 0.007 63.206 63.200 -0.002 0.000 0.823 58 S HN -0.617 7.812 8.310 0.000 -0.118 0.469 59 L N 0.095 121.318 121.223 -0.000 0.000 2.307 59 L HA -0.103 nan 4.340 nan 0.000 0.211 59 L C 2.451 179.321 176.870 0.000 0.000 1.099 59 L CA 1.330 56.169 54.840 -0.002 0.000 0.816 59 L CB -0.106 41.950 42.059 -0.004 0.000 0.952 59 L HN -0.770 7.613 8.230 0.000 -0.153 0.455 60 M N 1.330 120.935 119.600 0.008 0.000 2.113 60 M HA -0.515 nan 4.480 nan 0.000 0.255 60 M C 1.208 177.533 176.300 0.041 0.000 1.073 60 M CA 3.979 59.290 55.300 0.019 0.000 1.091 60 M CB 0.018 32.632 32.600 0.022 0.000 1.309 60 M HN 0.144 8.438 8.290 0.006 0.000 0.407 61 E N -5.215 115.016 120.200 0.052 0.000 2.502 61 E HA -0.016 nan 4.350 nan 0.000 0.194 61 E C 1.527 178.166 176.600 0.065 0.000 1.062 61 E CA 0.813 57.273 56.400 0.100 0.000 0.867 61 E CB -0.106 29.635 29.700 0.068 0.000 0.888 61 E HN 0.174 8.554 8.360 0.033 0.000 0.510 62 T N 3.151 117.711 114.554 0.011 0.000 2.635 62 T HA -0.166 nan 4.350 nan 0.000 0.267 62 T C -0.635 174.032 174.700 -0.056 0.000 1.040 62 T CA 6.623 68.710 62.100 -0.021 0.000 1.156 62 T CB -2.374 66.478 68.868 -0.027 0.000 0.863 62 T HN -0.230 7.847 8.240 0.006 0.167 0.430 63 P HA -0.244 nan 4.420 nan 0.000 0.216 63 P C 1.874 179.066 177.300 -0.180 0.000 1.150 63 P CA 3.700 66.698 63.100 -0.170 0.000 0.843 63 P CB -0.233 31.322 31.700 -0.242 0.000 0.787 64 H N -2.187 116.856 119.070 -0.045 0.000 2.333 64 H HA -0.174 nan 4.556 nan 0.000 0.302 64 H C 2.605 177.898 175.328 -0.058 0.000 1.075 64 H CA 4.143 60.167 56.048 -0.041 0.000 1.348 64 H CB -0.055 29.690 29.762 -0.028 0.000 1.393 64 H HN -0.665 7.535 8.280 -0.106 0.017 0.509 65 R N -0.191 120.346 120.500 0.061 0.000 2.091 65 R HA -0.392 nan 4.340 nan 0.000 0.238 65 R C 2.616 178.872 176.300 -0.073 0.000 1.136 65 R CA 3.802 59.899 56.100 -0.004 0.000 0.959 65 R CB -0.249 30.044 30.300 -0.012 0.000 0.856 65 R HN -0.036 8.280 8.270 0.077 0.000 0.437 66 I N -0.743 119.744 120.570 -0.139 0.000 2.202 66 I HA -0.470 nan 4.170 nan 0.000 0.242 66 I C 1.400 177.266 176.117 -0.418 0.000 1.091 66 I CA 3.707 64.816 61.300 -0.318 0.000 1.368 66 I CB -0.309 37.474 38.000 -0.362 0.000 1.058 66 I HN 0.325 8.470 8.210 -0.109 0.000 0.410 67 A N -0.476 122.204 122.820 -0.232 0.000 1.883 67 A HA -0.419 nan 4.320 nan 0.000 0.217 67 A C 1.531 179.116 177.584 0.002 0.000 1.186 67 A CA 3.526 55.503 52.037 -0.099 0.000 0.624 67 A CB -1.077 17.920 19.000 -0.005 0.000 0.822 67 A HN -0.189 7.860 8.150 -0.169 0.000 0.444 68 K N -1.364 119.039 120.400 0.006 0.000 2.057 68 K HA -0.349 nan 4.320 nan 0.000 0.207 68 K C 1.984 178.599 176.600 0.025 0.000 1.049 68 K CA 3.064 59.368 56.287 0.029 0.000 0.931 68 K CB -0.055 32.456 32.500 0.018 0.000 0.714 68 K HN -0.121 8.129 8.250 0.001 0.000 0.440 69 M N 0.021 119.613 119.600 -0.014 0.000 2.080 69 M HA -0.482 nan 4.480 nan 0.000 0.260 69 M C 2.194 178.537 176.300 0.072 0.000 1.068 69 M CA 3.741 59.035 55.300 -0.010 0.000 1.109 69 M CB 0.037 32.608 32.600 -0.048 0.000 1.342 69 M HN -0.213 8.045 8.290 -0.054 0.000 0.405 70 Y N -2.649 117.616 120.300 -0.058 0.000 2.070 70 Y HA -0.390 nan 4.550 nan 0.000 0.279 70 Y C 2.837 178.806 175.900 0.115 0.000 1.134 70 Y CA 1.546 59.664 58.100 0.030 0.000 1.113 70 Y CB -1.147 37.477 38.460 0.273 0.000 0.981 70 Y HN -0.197 8.156 8.280 0.121 0.000 0.487 71 V N -1.122 118.968 119.914 0.293 0.000 2.295 71 V HA -0.409 nan 4.120 nan 0.000 0.246 71 V C 1.906 178.063 176.094 0.105 0.000 1.049 71 V CA 3.569 65.979 62.300 0.184 0.000 1.024 71 V CB -0.713 31.197 31.823 0.145 0.000 0.648 71 V HN -0.262 8.104 8.190 0.292 0.000 0.447 72 D N -4.180 116.262 120.400 0.070 0.000 2.240 72 D HA 0.071 nan 4.640 nan 0.000 0.206 72 D C 1.135 177.434 176.300 -0.001 0.000 0.963 72 D CA 2.274 56.293 54.000 0.031 0.000 0.863 72 D CB 0.611 41.424 40.800 0.022 0.000 0.973 72 D HN 0.177 8.592 8.370 0.076 0.000 0.501 73 E N -0.787 119.398 120.200 -0.025 0.000 2.587 73 E HA 0.131 nan 4.350 nan 0.000 0.260 73 E C 2.491 179.003 176.600 -0.148 0.000 0.928 73 E CA 0.917 57.272 56.400 -0.075 0.000 1.084 73 E CB 1.150 30.804 29.700 -0.076 0.000 2.100 73 E HN -0.469 7.784 8.360 -0.005 0.104 0.551 74 I N -2.684 117.728 120.570 -0.263 0.000 2.502 74 I HA -0.360 nan 4.170 nan 0.000 0.258 74 I C 0.321 176.124 176.117 -0.523 0.000 1.172 74 I CA 3.031 64.054 61.300 -0.462 0.000 1.430 74 I CB 0.108 37.703 38.000 -0.674 0.000 1.086 74 I HN -0.388 7.684 8.210 -0.230 0.000 0.440 75 F N -3.994 115.872 119.950 -0.141 0.000 2.698 75 F HA 0.379 nan 4.527 nan 0.000 0.304 75 F C 0.884 176.580 175.800 -0.173 0.000 1.108 75 F CA -2.815 55.068 58.000 -0.196 0.000 1.263 75 F CB -0.179 38.695 39.000 -0.210 0.000 1.013 75 F HN -0.713 7.424 8.300 -0.216 0.034 0.532 76 S N 2.769 118.452 115.700 -0.028 0.000 2.442 76 S HA -0.266 nan 4.470 nan 0.000 0.236 76 S C 2.556 177.055 174.600 -0.168 0.000 1.007 76 S CA 3.359 61.529 58.200 -0.050 0.000 0.965 76 S CB -0.487 62.693 63.200 -0.034 0.000 0.773 76 S HN 0.414 8.523 8.310 -0.070 0.159 0.504 77 G N 2.043 110.622 108.800 -0.369 0.000 2.509 77 G HA2 -0.193 nan 3.960 nan 0.000 0.218 77 G HA3 -0.193 nan 3.960 nan 0.000 0.218 77 G C 0.072 174.436 174.900 -0.893 0.000 1.124 77 G CA 1.512 46.024 45.100 -0.981 0.000 0.776 77 G HN 0.094 8.178 8.290 -0.283 0.036 0.547 78 L N -2.153 118.835 121.223 -0.392 0.000 2.376 78 L HA -0.229 nan 4.340 nan 0.000 0.219 78 L C -0.173 176.617 176.870 -0.134 0.000 1.133 78 L CA 1.006 55.706 54.840 -0.234 0.000 0.816 78 L CB -0.016 41.978 42.059 -0.109 0.000 0.933 78 L HN -0.671 7.360 8.230 -0.253 0.047 0.449 79 D N -1.531 118.810 120.400 -0.098 0.000 2.427 79 D HA 0.148 nan 4.640 nan 0.000 0.226 79 D C -0.151 176.235 176.300 0.144 0.000 1.076 79 D CA -1.869 52.160 54.000 0.048 0.000 0.849 79 D CB 0.442 41.277 40.800 0.058 0.000 1.052 79 D HN -0.595 7.529 8.370 -0.142 0.161 0.515 80 Y N 5.197 125.594 120.300 0.161 0.000 2.716 80 Y HA -0.337 nan 4.550 nan 0.000 0.302 80 Y C 0.936 176.899 175.900 0.105 0.000 1.160 80 Y CA 2.050 60.265 58.100 0.192 0.000 1.362 80 Y CB -0.784 37.669 38.460 -0.011 0.000 0.988 80 Y HN 0.516 9.042 8.280 0.409 0.000 0.546 81 A N -0.326 122.612 122.820 0.197 0.000 2.119 81 A HA -0.162 nan 4.320 nan 0.000 0.217 81 A C 0.823 178.473 177.584 0.110 0.000 1.153 81 A CA 2.072 54.183 52.037 0.123 0.000 0.692 81 A CB -0.765 18.287 19.000 0.088 0.000 0.799 81 A HN -0.301 8.159 8.150 0.184 -0.200 0.458 82 N N -2.374 116.416 118.700 0.151 0.000 2.270 82 N HA 0.044 nan 4.740 nan 0.000 0.198 82 N C -0.857 174.666 175.510 0.020 0.000 1.117 82 N CA -0.355 52.769 53.050 0.124 0.000 0.845 82 N CB 1.027 39.619 38.487 0.175 0.000 0.980 82 N HN -0.361 7.994 8.380 0.214 0.152 0.486 83 F N 3.342 123.109 119.950 -0.306 0.000 2.529 83 F HA -0.060 nan 4.527 nan 0.000 0.365 83 F C -1.742 173.837 175.800 -0.368 0.000 1.102 83 F CA -1.783 55.770 58.000 -0.745 0.000 1.271 83 F CB 1.126 39.765 39.000 -0.601 0.000 1.120 83 F HN -0.700 7.489 8.300 0.111 0.178 0.579 84 P HA 0.015 nan 4.420 nan 0.000 0.270 84 P C -1.974 175.195 177.300 -0.218 0.000 1.223 84 P CA -0.558 62.292 63.100 -0.417 0.000 0.785 84 P CB 0.767 32.177 31.700 -0.483 0.000 0.923 85 K N -0.303 120.034 120.400 -0.104 0.000 2.312 85 K HA 0.069 nan 4.320 nan 0.000 0.287 85 K C -0.588 175.991 176.600 -0.035 0.000 1.062 85 K CA -0.408 55.864 56.287 -0.026 0.000 0.934 85 K CB 0.624 33.114 32.500 -0.017 0.000 1.027 85 K HN 0.157 8.342 8.250 -0.109 0.000 0.478 86 I N 3.795 124.371 120.570 0.011 0.000 2.342 86 I HA 0.062 nan 4.170 nan 0.000 0.291 86 I C -0.788 175.333 176.117 0.007 0.000 1.010 86 I CA -0.743 60.561 61.300 0.006 0.000 1.308 86 I CB 1.118 39.149 38.000 0.052 0.000 1.400 86 I HN 0.329 8.571 8.210 0.054 0.000 0.488 87 T N 5.912 120.463 114.554 -0.004 0.000 2.786 87 T HA 0.364 nan 4.350 nan 0.000 0.283 87 T C -1.480 173.224 174.700 0.006 0.000 0.992 87 T CA -1.224 60.878 62.100 0.002 0.000 0.954 87 T CB 0.890 69.757 68.868 -0.000 0.000 0.934 87 T HN 0.201 8.432 8.240 -0.014 0.000 0.440 88 L N 4.636 125.866 121.223 0.012 0.000 2.365 88 L HA 0.930 nan 4.340 nan 0.000 0.273 88 L C -0.581 176.304 176.870 0.024 0.000 1.000 88 L CA -1.076 53.775 54.840 0.018 0.000 0.819 88 L CB 2.240 44.309 42.059 0.016 0.000 1.284 88 L HN 0.231 8.469 8.230 0.013 0.000 0.418 89 I N -1.298 119.292 120.570 0.033 0.000 2.648 89 I HA 0.464 nan 4.170 nan 0.000 0.304 89 I C -1.142 174.997 176.117 0.037 0.000 1.009 89 I CA -2.038 59.281 61.300 0.031 0.000 1.114 89 I CB 3.444 41.463 38.000 0.031 0.000 1.293 89 I HN 0.817 9.052 8.210 0.041 0.000 0.449 90 E N 3.177 123.395 120.200 0.030 0.000 2.414 90 E HA -0.213 nan 4.350 nan 0.000 0.263 90 E C -0.123 176.498 176.600 0.035 0.000 1.000 90 E CA 0.415 56.833 56.400 0.031 0.000 0.914 90 E CB 0.684 30.398 29.700 0.023 0.000 0.948 90 E HN 0.383 8.759 8.360 0.025 0.000 0.444 91 N N 8.199 126.923 118.700 0.040 0.000 3.193 91 N HA -0.057 nan 4.740 nan 0.000 0.312 91 N C 0.513 176.039 175.510 0.027 0.000 1.261 91 N CA -1.081 51.994 53.050 0.040 0.000 1.208 91 N CB -1.245 37.271 38.487 0.049 0.000 1.471 91 N HN 0.339 8.744 8.380 0.041 0.000 0.548 92 K N 2.144 122.558 120.400 0.023 0.000 2.217 92 K HA -0.220 nan 4.320 nan 0.000 0.202 92 K C 0.813 177.421 176.600 0.014 0.000 1.051 92 K CA 2.771 59.069 56.287 0.017 0.000 0.952 92 K CB -0.149 32.361 32.500 0.015 0.000 0.736 92 K HN 0.181 8.376 8.250 0.025 0.070 0.453 93 M N -3.636 115.974 119.600 0.016 0.000 2.549 93 M HA -0.126 nan 4.480 nan 0.000 0.260 93 M C -0.585 175.719 176.300 0.008 0.000 1.076 93 M CA 0.194 55.501 55.300 0.011 0.000 1.090 93 M CB -0.259 32.348 32.600 0.011 0.000 1.418 93 M HN -0.547 7.723 8.290 0.020 0.032 0.486 94 K N -3.849 116.557 120.400 0.010 0.000 3.257 94 K HA -0.393 nan 4.320 nan 0.000 0.270 94 K C -0.595 176.005 176.600 -0.000 0.000 0.984 94 K CA 0.015 56.306 56.287 0.006 0.000 0.739 94 K CB -2.633 29.870 32.500 0.004 0.000 1.351 94 K HN -0.511 7.619 8.250 0.014 0.129 0.463 95 V N -0.689 119.224 119.914 -0.002 0.000 2.508 95 V HA -0.103 nan 4.120 nan 0.000 0.281 95 V C -0.005 176.076 176.094 -0.022 0.000 1.041 95 V CA 1.231 63.521 62.300 -0.017 0.000 1.016 95 V CB 0.129 31.934 31.823 -0.030 0.000 0.984 95 V HN -0.321 8.188 8.190 0.006 -0.316 0.478 96 D N 3.442 123.825 120.400 -0.028 0.000 2.500 96 D HA 0.014 nan 4.640 nan 0.000 0.217 96 D C -0.370 175.903 176.300 -0.045 0.000 1.159 96 D CA 0.079 54.060 54.000 -0.031 0.000 0.828 96 D CB 0.787 41.573 40.800 -0.024 0.000 1.039 96 D HN 0.293 8.647 8.370 -0.026 0.000 0.512 97 E N 0.217 120.388 120.200 -0.049 0.000 2.222 97 E HA 0.117 nan 4.350 nan 0.000 0.267 97 E C -0.898 175.663 176.600 -0.066 0.000 0.963 97 E CA -1.274 55.098 56.400 -0.048 0.000 0.837 97 E CB 1.383 31.066 29.700 -0.029 0.000 1.183 97 E HN -0.359 7.973 8.360 -0.047 0.000 0.403 98 M N -1.862 117.720 119.600 -0.029 0.000 2.243 98 M HA 0.220 nan 4.480 nan 0.000 0.341 98 M C -0.477 175.786 176.300 -0.061 0.000 1.130 98 M CA 0.442 55.736 55.300 -0.010 0.000 1.162 98 M CB 0.866 33.593 32.600 0.212 0.000 1.497 98 M HN -0.043 8.240 8.290 -0.010 0.000 0.456 99 V N 3.999 123.791 119.914 -0.203 0.000 2.398 99 V HA 0.309 nan 4.120 nan 0.000 0.286 99 V C -1.025 175.056 176.094 -0.022 0.000 1.026 99 V CA -0.555 61.648 62.300 -0.161 0.000 0.868 99 V CB 1.004 32.633 31.823 -0.323 0.000 0.982 99 V HN 0.697 8.667 8.190 -0.367 0.000 0.443 100 T N 8.118 122.706 114.554 0.056 0.000 2.792 100 T HA 0.504 nan 4.350 nan 0.000 0.280 100 T C -0.971 173.778 174.700 0.082 0.000 0.990 100 T CA -0.796 61.371 62.100 0.112 0.000 0.960 100 T CB 1.052 69.998 68.868 0.130 0.000 0.939 100 T HN 0.206 8.469 8.240 0.039 0.000 0.439 101 V N 8.366 128.337 119.914 0.094 0.000 2.334 101 V HA 0.405 nan 4.120 nan 0.000 0.281 101 V C -1.558 174.552 176.094 0.027 0.000 1.016 101 V CA -1.074 61.259 62.300 0.055 0.000 0.832 101 V CB 1.008 32.874 31.823 0.071 0.000 0.999 101 V HN 1.141 9.407 8.190 0.126 0.000 0.439 102 R N 4.644 125.126 120.500 -0.031 0.000 2.758 102 R HA 0.496 nan 4.340 nan 0.000 0.265 102 R C -0.412 175.827 176.300 -0.100 0.000 1.016 102 R CA -1.327 54.721 56.100 -0.088 0.000 1.040 102 R CB 1.787 31.960 30.300 -0.211 0.000 1.152 102 R HN 0.301 8.546 8.270 -0.042 0.000 0.503 103 D N -2.656 117.682 120.400 -0.103 0.000 2.708 103 D HA -0.370 nan 4.640 nan 0.000 0.236 103 D C -0.259 176.019 176.300 -0.037 0.000 1.146 103 D CA 1.503 55.459 54.000 -0.074 0.000 0.662 103 D CB -1.600 39.137 40.800 -0.105 0.000 1.059 103 D HN 0.161 8.471 8.370 -0.101 0.000 0.428 104 I N -0.771 119.788 120.570 -0.019 0.000 2.533 104 I HA -0.082 nan 4.170 nan 0.000 0.284 104 I C 0.347 176.461 176.117 -0.004 0.000 1.109 104 I CA 0.648 61.944 61.300 -0.006 0.000 1.412 104 I CB 0.528 38.532 38.000 0.007 0.000 1.396 104 I HN -0.077 8.124 8.210 -0.015 0.000 0.543 105 T N 8.995 123.545 114.554 -0.006 0.000 2.888 105 T HA 0.149 nan 4.350 nan 0.000 0.301 105 T C -0.873 173.825 174.700 -0.004 0.000 1.001 105 T CA 0.769 62.866 62.100 -0.005 0.000 1.147 105 T CB -0.253 68.610 68.868 -0.008 0.000 0.931 105 T HN 0.272 8.507 8.240 -0.008 0.000 0.541 106 L N 7.574 128.794 121.223 -0.005 0.000 2.438 106 L HA 0.518 nan 4.340 nan 0.000 0.270 106 L C -2.408 174.451 176.870 -0.019 0.000 0.972 106 L CA -0.265 54.570 54.840 -0.008 0.000 0.831 106 L CB 3.933 45.992 42.059 0.000 0.000 1.273 106 L HN 0.555 8.783 8.230 -0.003 0.000 0.405 107 T N 1.547 116.082 114.554 -0.031 0.000 2.881 107 T HA 0.563 nan 4.350 nan 0.000 0.291 107 T C -1.533 173.130 174.700 -0.062 0.000 0.990 107 T CA -1.547 60.526 62.100 -0.044 0.000 0.976 107 T CB 0.970 69.809 68.868 -0.049 0.000 0.970 107 T HN 0.122 8.343 8.240 -0.032 0.000 0.438 108 S N 2.817 118.476 115.700 -0.068 0.000 2.851 108 S HA 0.651 nan 4.470 nan 0.000 0.313 108 S C -1.893 172.660 174.600 -0.078 0.000 1.163 108 S CA -2.067 56.088 58.200 -0.075 0.000 0.850 108 S CB 1.826 64.992 63.200 -0.056 0.000 1.245 108 S HN 0.755 8.919 8.310 -0.064 0.108 0.558 109 T N 2.610 117.126 114.554 -0.064 0.000 2.879 109 T HA 0.576 nan 4.350 nan 0.000 0.290 109 T C -0.954 173.744 174.700 -0.003 0.000 0.993 109 T CA -0.150 61.923 62.100 -0.044 0.000 0.975 109 T CB 1.888 70.702 68.868 -0.090 0.000 0.981 109 T HN -0.072 8.137 8.240 -0.052 0.000 0.439 110 c N 6.055 124.697 118.600 0.070 0.000 2.619 110 c HA 0.351 nan 4.570 nan 0.000 0.389 110 c C 1.564 175.753 174.090 0.165 0.000 1.314 110 c CA -2.139 54.259 56.329 0.115 0.000 1.678 110 c CB -1.556 41.092 42.510 0.230 0.000 2.398 110 c HN 0.974 9.259 8.230 0.091 0.000 0.582 111 E N 6.202 126.457 120.200 0.091 0.000 2.331 111 E HA -0.466 nan 4.350 nan 0.000 0.199 111 E C 0.368 177.181 176.600 0.354 0.000 1.008 111 E CA 2.456 59.010 56.400 0.257 0.000 0.843 111 E CB -0.408 29.374 29.700 0.137 0.000 0.761 111 E HN 0.504 8.862 8.360 -0.003 0.000 0.507 112 H N -2.924 116.229 119.070 0.138 0.000 2.535 112 H HA -0.022 nan 4.556 nan 0.000 0.273 112 H C 0.447 175.583 175.328 -0.320 0.000 0.983 112 H CA 1.080 57.077 56.048 -0.085 0.000 1.238 112 H CB 0.626 30.335 29.762 -0.089 0.000 1.412 112 H HN -0.032 8.238 8.280 0.098 0.069 0.562 113 H N -3.311 115.943 119.070 0.307 0.000 3.650 113 H HA 0.044 nan 4.556 nan 0.000 0.260 113 H C -0.761 174.775 175.328 0.346 0.000 1.194 113 H CA -0.437 55.749 56.048 0.232 0.000 1.135 113 H CB 2.522 32.400 29.762 0.193 0.000 1.612 113 H HN -0.701 7.792 8.280 0.410 0.033 0.703 114 F N -1.390 118.674 119.950 0.189 0.000 3.039 114 F HA -0.317 nan 4.527 nan 0.000 0.287 114 F C -1.170 174.734 175.800 0.173 0.000 0.956 114 F CA 1.113 59.215 58.000 0.169 0.000 0.971 114 F CB -2.606 36.487 39.000 0.154 0.000 0.943 114 F HN -0.070 8.636 8.300 0.676 0.000 0.766 115 V N -2.509 117.583 119.914 0.296 0.000 2.864 115 V HA 0.221 nan 4.120 nan 0.000 0.314 115 V C -0.819 175.359 176.094 0.140 0.000 1.073 115 V CA -1.751 60.673 62.300 0.205 0.000 0.956 115 V CB 3.594 35.553 31.823 0.226 0.000 1.023 115 V HN -0.865 7.514 8.190 0.314 0.000 0.435 116 T N 5.946 120.552 114.554 0.087 0.000 2.933 116 T HA 0.032 nan 4.350 nan 0.000 0.306 116 T C -0.615 174.175 174.700 0.151 0.000 1.045 116 T CA 2.187 64.322 62.100 0.057 0.000 1.143 116 T CB -0.210 68.617 68.868 -0.068 0.000 1.003 116 T HN 0.258 8.530 8.240 0.053 0.000 0.540 117 I N 6.269 126.855 120.570 0.027 0.000 2.410 117 I HA 0.397 nan 4.170 nan 0.000 0.286 117 I C -2.451 173.644 176.117 -0.036 0.000 1.009 117 I CA -0.680 60.556 61.300 -0.106 0.000 1.111 117 I CB 2.673 40.520 38.000 -0.255 0.000 1.262 117 I HN 0.630 8.750 8.210 -0.013 0.082 0.443 118 D N 8.105 128.520 120.400 0.025 0.000 2.408 118 D HA 0.742 nan 4.640 nan 0.000 0.243 118 D C -1.641 174.662 176.300 0.005 0.000 1.075 118 D CA -1.570 52.459 54.000 0.049 0.000 0.832 118 D CB 3.002 43.901 40.800 0.164 0.000 1.162 118 D HN 0.402 8.784 8.370 0.019 0.000 0.515 119 G N 3.650 112.446 108.800 -0.006 0.000 2.634 119 G HA2 0.669 nan 3.960 nan 0.000 0.309 119 G HA3 0.669 nan 3.960 nan 0.000 0.309 119 G C -3.015 171.888 174.900 0.004 0.000 1.299 119 G CA 0.221 45.320 45.100 -0.002 0.000 0.798 119 G HN 0.732 9.018 8.290 -0.007 0.000 0.490 120 K N -1.882 118.524 120.400 0.009 0.000 2.464 120 K HA 0.810 nan 4.320 nan 0.000 0.253 120 K C -2.205 174.403 176.600 0.014 0.000 0.933 120 K CA -1.472 54.820 56.287 0.008 0.000 0.801 120 K CB 4.800 37.303 32.500 0.005 0.000 1.271 120 K HN 0.669 8.927 8.250 0.013 0.000 0.430 121 A N 2.424 125.253 122.820 0.015 0.000 2.340 121 A HA 0.876 nan 4.320 nan 0.000 0.331 121 A C -1.801 175.800 177.584 0.030 0.000 1.140 121 A CA -1.940 50.114 52.037 0.029 0.000 0.801 121 A CB 2.869 21.889 19.000 0.034 0.000 1.234 121 A HN 0.630 8.785 8.150 0.009 0.000 0.469 122 T N 4.040 118.629 114.554 0.059 0.000 2.847 122 T HA 0.615 nan 4.350 nan 0.000 0.291 122 T C -1.681 173.123 174.700 0.174 0.000 0.998 122 T CA -0.157 61.990 62.100 0.078 0.000 0.967 122 T CB 1.120 70.005 68.868 0.027 0.000 0.954 122 T HN 0.525 8.811 8.240 0.077 0.000 0.441 123 V N 6.840 126.838 119.914 0.140 0.000 2.555 123 V HA 0.965 nan 4.120 nan 0.000 0.302 123 V C -2.304 173.872 176.094 0.138 0.000 1.038 123 V CA -1.838 60.523 62.300 0.103 0.000 0.887 123 V CB 3.077 34.931 31.823 0.053 0.000 0.991 123 V HN 0.884 9.138 8.190 0.107 0.000 0.434 124 A N 5.067 127.889 122.820 0.004 0.000 2.539 124 A HA 1.125 nan 4.320 nan 0.000 0.296 124 A C -3.011 174.545 177.584 -0.048 0.000 1.073 124 A CA -1.222 50.832 52.037 0.029 0.000 0.700 124 A CB 3.644 22.704 19.000 0.099 0.000 1.296 124 A HN 0.613 8.646 8.150 -0.195 0.000 0.405 125 Y N -3.753 116.547 120.300 0.000 0.000 2.624 125 Y HA 0.770 nan 4.550 nan 0.000 0.334 125 Y C -3.085 172.942 175.900 0.212 0.000 1.155 125 Y CA -1.796 56.368 58.100 0.106 0.000 1.046 125 Y CB 2.652 41.128 38.460 0.027 0.000 1.316 125 Y HN 0.488 8.805 8.280 0.061 0.000 0.457 126 I N 1.197 121.879 120.570 0.187 0.000 2.328 126 I HA 0.369 nan 4.170 nan 0.000 0.287 126 I C -2.043 174.115 176.117 0.068 0.000 1.012 126 I CA -3.386 57.913 61.300 -0.002 0.000 1.195 126 I CB 0.810 38.821 38.000 0.018 0.000 1.350 126 I HN -0.167 8.288 8.210 0.409 0.000 0.464 127 P HA -0.121 nan 4.420 nan 0.000 0.261 127 P C -1.948 175.417 177.300 0.108 0.000 1.183 127 P CA 0.285 63.470 63.100 0.141 0.000 0.761 127 P CB 0.333 32.059 31.700 0.044 0.000 0.785 128 K N 4.118 124.597 120.400 0.133 0.000 3.216 128 K HA 0.055 nan 4.320 nan 0.000 0.207 128 K C 0.008 176.647 176.600 0.064 0.000 1.115 128 K CA 0.362 56.697 56.287 0.079 0.000 1.370 128 K CB 1.082 33.626 32.500 0.073 0.000 1.892 128 K HN 0.347 8.707 8.250 0.184 0.000 0.473 129 D N -3.169 117.266 120.400 0.059 0.000 2.271 129 D HA 0.193 nan 4.640 nan 0.000 0.206 129 D C -0.329 176.003 176.300 0.053 0.000 0.967 129 D CA 1.942 55.970 54.000 0.046 0.000 0.867 129 D CB 1.631 42.451 40.800 0.034 0.000 0.960 129 D HN 0.167 8.573 8.370 0.060 0.000 0.509 130 S N -3.468 112.275 115.700 0.071 0.000 2.599 130 S HA 0.635 nan 4.470 nan 0.000 0.287 130 S C -1.519 173.156 174.600 0.124 0.000 1.105 130 S CA -1.163 57.082 58.200 0.074 0.000 0.899 130 S CB 3.175 66.404 63.200 0.048 0.000 1.100 130 S HN -0.467 7.891 8.310 0.080 0.000 0.482 131 V N 0.204 120.190 119.914 0.120 0.000 2.513 131 V HA 0.534 nan 4.120 nan 0.000 0.299 131 V C -1.427 174.737 176.094 0.117 0.000 1.035 131 V CA -1.148 61.264 62.300 0.186 0.000 0.889 131 V CB 2.031 33.940 31.823 0.143 0.000 0.988 131 V HN 0.659 8.901 8.190 0.085 0.000 0.440 132 I N 5.570 126.206 120.570 0.110 0.000 2.566 132 I HA 0.517 nan 4.170 nan 0.000 0.303 132 I C -0.421 175.724 176.117 0.047 0.000 0.983 132 I CA -1.971 59.338 61.300 0.014 0.000 1.235 132 I CB 3.330 41.258 38.000 -0.121 0.000 1.386 132 I HN -0.165 8.184 8.210 0.232 0.000 0.494 133 G N 4.872 113.684 108.800 0.019 0.000 2.343 133 G HA2 0.021 nan 3.960 nan 0.000 0.254 133 G HA3 0.021 nan 3.960 nan 0.000 0.254 133 G C 0.315 175.228 174.900 0.022 0.000 1.277 133 G CA -0.321 44.793 45.100 0.023 0.000 0.909 133 G HN -0.207 8.086 8.290 0.004 0.000 0.502 134 L N 3.707 124.955 121.223 0.041 0.000 2.021 134 L HA -0.605 nan 4.340 nan 0.000 0.215 134 L C 1.810 178.690 176.870 0.016 0.000 1.074 134 L CA 3.328 58.194 54.840 0.043 0.000 0.760 134 L CB -0.288 41.797 42.059 0.044 0.000 0.889 134 L HN 0.363 8.621 8.230 0.047 0.000 0.433 135 S N -2.679 113.022 115.700 0.003 0.000 2.383 135 S HA -0.364 nan 4.470 nan 0.000 0.229 135 S C 1.984 176.567 174.600 -0.029 0.000 1.030 135 S CA 2.694 60.886 58.200 -0.012 0.000 1.002 135 S CB -0.700 62.491 63.200 -0.016 0.000 0.829 135 S HN 0.020 8.333 8.310 0.005 0.000 0.467 136 K N 1.230 121.609 120.400 -0.036 0.000 2.103 136 K HA -0.270 nan 4.320 nan 0.000 0.207 136 K C 2.188 178.750 176.600 -0.063 0.000 1.048 136 K CA 2.173 58.421 56.287 -0.064 0.000 0.930 136 K CB -0.879 31.585 32.500 -0.060 0.000 0.716 136 K HN -0.439 7.693 8.250 -0.024 0.104 0.444 137 I N -0.188 120.359 120.570 -0.037 0.000 2.163 137 I HA -0.564 nan 4.170 nan 0.000 0.243 137 I C 1.550 177.662 176.117 -0.008 0.000 1.085 137 I CA 3.734 65.020 61.300 -0.024 0.000 1.347 137 I CB -0.579 37.421 38.000 0.000 0.000 1.044 137 I HN -0.549 7.633 8.210 -0.026 0.012 0.408 138 N N -0.511 118.184 118.700 -0.008 0.000 2.104 138 N HA -0.378 nan 4.740 nan 0.000 0.190 138 N C 2.406 177.907 175.510 -0.014 0.000 1.024 138 N CA 3.733 56.780 53.050 -0.005 0.000 0.853 138 N CB -0.218 38.263 38.487 -0.009 0.000 1.008 138 N HN -0.725 7.650 8.380 -0.009 0.000 0.424 139 R N -0.350 120.123 120.500 -0.045 0.000 2.081 139 R HA -0.291 nan 4.340 nan 0.000 0.235 139 R C 2.476 178.726 176.300 -0.083 0.000 1.131 139 R CA 3.374 59.427 56.100 -0.079 0.000 0.960 139 R CB -0.206 30.016 30.300 -0.130 0.000 0.856 139 R HN -0.032 8.142 8.270 -0.049 0.066 0.436 140 I N -0.148 120.373 120.570 -0.082 0.000 2.226 140 I HA -0.468 nan 4.170 nan 0.000 0.245 140 I C 1.805 178.057 176.117 0.224 0.000 1.100 140 I CA 4.275 65.578 61.300 0.005 0.000 1.374 140 I CB -0.307 37.728 38.000 0.058 0.000 1.057 140 I HN 0.116 8.275 8.210 -0.085 0.000 0.413 141 V N -0.040 119.959 119.914 0.141 0.000 2.287 141 V HA -0.575 nan 4.120 nan 0.000 0.248 141 V C 1.965 178.139 176.094 0.134 0.000 1.053 141 V CA 4.562 66.953 62.300 0.151 0.000 1.027 141 V CB -1.031 30.836 31.823 0.073 0.000 0.646 141 V HN -0.106 8.128 8.190 0.074 0.000 0.447 142 Q N -0.177 119.663 119.800 0.067 0.000 2.096 142 Q HA -0.405 nan 4.340 nan 0.000 0.204 142 Q C 1.968 177.977 176.000 0.015 0.000 0.982 142 Q CA 3.288 59.105 55.803 0.024 0.000 0.850 142 Q CB -0.007 28.728 28.738 -0.005 0.000 0.901 142 Q HN -0.238 8.059 8.270 0.045 0.000 0.422 143 F N 1.367 121.220 119.950 -0.161 0.000 2.025 143 F HA -0.448 nan 4.527 nan 0.000 0.297 143 F C 2.172 177.780 175.800 -0.321 0.000 1.132 143 F CA 3.671 61.480 58.000 -0.317 0.000 1.191 143 F CB -0.017 38.658 39.000 -0.541 0.000 0.963 143 F HN -0.009 8.360 8.300 0.116 0.000 0.481 144 F N -3.078 116.841 119.950 -0.053 0.000 2.269 144 F HA -0.370 nan 4.527 nan 0.000 0.301 144 F C 0.856 176.570 175.800 -0.144 0.000 1.082 144 F CA 2.934 60.844 58.000 -0.149 0.000 1.360 144 F CB -0.573 38.451 39.000 0.039 0.000 1.041 144 F HN -0.521 7.912 8.300 0.222 0.000 0.512 145 A N -3.248 119.597 122.820 0.043 0.000 1.969 145 A HA -0.157 nan 4.320 nan 0.000 0.218 145 A C 1.455 178.993 177.584 -0.077 0.000 1.169 145 A CA 1.662 53.697 52.037 -0.005 0.000 0.635 145 A CB 0.024 19.023 19.000 -0.002 0.000 0.810 145 A HN -0.350 7.739 8.150 0.078 0.107 0.445 146 Q N -1.764 117.947 119.800 -0.148 0.000 3.141 146 Q HA -0.060 nan 4.340 nan 0.000 0.304 146 Q C -1.352 174.560 176.000 -0.145 0.000 1.305 146 Q CA -0.699 55.001 55.803 -0.171 0.000 0.929 146 Q CB -2.163 26.455 28.738 -0.200 0.000 1.701 146 Q HN -0.283 7.773 8.270 -0.173 0.110 0.483 147 R N -0.950 119.519 120.500 -0.052 0.000 2.716 147 R HA 0.307 nan 4.340 nan 0.000 0.271 147 R C -3.176 173.131 176.300 0.012 0.000 1.028 147 R CA -2.729 53.369 56.100 -0.004 0.000 0.883 147 R CB 2.393 32.629 30.300 -0.107 0.000 1.250 147 R HN -0.182 7.993 8.270 -0.049 0.066 0.465 148 P HA -0.052 nan 4.420 nan 0.000 0.276 148 P C -1.664 175.590 177.300 -0.076 0.000 1.264 148 P CA 0.074 63.048 63.100 -0.209 0.000 0.769 148 P CB 0.325 31.796 31.700 -0.381 0.000 0.840 149 Q N 4.234 124.011 119.800 -0.039 0.000 2.486 149 Q HA 0.438 nan 4.340 nan 0.000 0.274 149 Q C -1.642 174.341 176.000 -0.027 0.000 1.076 149 Q CA -1.979 53.815 55.803 -0.016 0.000 0.872 149 Q CB 4.734 33.472 28.738 -0.000 0.000 1.383 149 Q HN 0.884 9.130 8.270 -0.039 0.000 0.478 150 V N 0.944 120.850 119.914 -0.013 0.000 2.567 150 V HA 0.201 nan 4.120 nan 0.000 0.298 150 V C 0.174 176.287 176.094 0.033 0.000 1.047 150 V CA -0.806 61.479 62.300 -0.025 0.000 0.880 150 V CB 2.525 34.318 31.823 -0.049 0.000 1.009 150 V HN 0.228 8.421 8.190 0.005 0.000 0.429 151 Q N 7.731 127.587 119.800 0.093 0.000 2.197 151 Q HA -0.425 nan 4.340 nan 0.000 0.211 151 Q C 1.308 177.342 176.000 0.056 0.000 0.993 151 Q CA 3.769 59.630 55.803 0.096 0.000 0.883 151 Q CB 0.149 28.998 28.738 0.185 0.000 0.916 151 Q HN 0.680 9.046 8.270 0.160 0.000 0.418 152 E N -2.276 117.950 120.200 0.043 0.000 2.118 152 E HA -0.305 nan 4.350 nan 0.000 0.195 152 E C 2.474 179.085 176.600 0.018 0.000 0.992 152 E CA 3.409 59.826 56.400 0.029 0.000 0.804 152 E CB -0.837 28.878 29.700 0.025 0.000 0.741 152 E HN 0.482 8.849 8.360 0.043 0.018 0.458 153 R N -0.751 119.760 120.500 0.018 0.000 2.062 153 R HA -0.175 nan 4.340 nan 0.000 0.226 153 R C 2.077 178.378 176.300 0.002 0.000 1.125 153 R CA 2.678 58.785 56.100 0.012 0.000 0.966 153 R CB 0.071 30.385 30.300 0.023 0.000 0.861 153 R HN -0.365 7.803 8.270 0.022 0.116 0.433 154 L N -1.046 120.186 121.223 0.016 0.000 1.997 154 L HA -0.440 nan 4.340 nan 0.000 0.216 154 L C 1.657 178.515 176.870 -0.020 0.000 1.074 154 L CA 3.672 58.522 54.840 0.017 0.000 0.763 154 L CB -0.536 41.544 42.059 0.035 0.000 0.890 154 L HN 0.108 8.353 8.230 0.024 0.000 0.434 155 T N 0.805 115.354 114.554 -0.008 0.000 2.684 155 T HA -0.410 nan 4.350 nan 0.000 0.267 155 T C 2.362 177.028 174.700 -0.057 0.000 1.036 155 T CA 4.880 66.969 62.100 -0.019 0.000 1.148 155 T CB -0.690 68.182 68.868 0.007 0.000 0.863 155 T HN -0.112 8.135 8.240 0.011 0.000 0.436 156 Q N 0.725 120.494 119.800 -0.052 0.000 2.061 156 Q HA -0.366 nan 4.340 nan 0.000 0.204 156 Q C 2.347 178.271 176.000 -0.127 0.000 0.984 156 Q CA 3.284 59.046 55.803 -0.067 0.000 0.846 156 Q CB -0.859 27.855 28.738 -0.040 0.000 0.902 156 Q HN -0.555 7.697 8.270 -0.029 0.000 0.421 157 Q N -0.350 119.345 119.800 -0.176 0.000 2.061 157 Q HA -0.322 nan 4.340 nan 0.000 0.204 157 Q C 2.613 178.266 176.000 -0.579 0.000 0.984 157 Q CA 3.240 58.821 55.803 -0.370 0.000 0.846 157 Q CB -0.034 28.456 28.738 -0.415 0.000 0.902 157 Q HN 0.061 8.259 8.270 -0.121 0.000 0.421 158 I N -0.350 119.953 120.570 -0.446 0.000 2.163 158 I HA -0.528 nan 4.170 nan 0.000 0.243 158 I C 1.889 177.894 176.117 -0.187 0.000 1.085 158 I CA 3.701 64.819 61.300 -0.303 0.000 1.347 158 I CB -0.362 37.579 38.000 -0.100 0.000 1.044 158 I HN -0.237 7.789 8.210 -0.306 0.000 0.408 159 L N -0.160 120.972 121.223 -0.151 0.000 1.971 159 L HA -0.417 nan 4.340 nan 0.000 0.215 159 L C 1.657 178.466 176.870 -0.101 0.000 1.072 159 L CA 3.776 58.546 54.840 -0.117 0.000 0.758 159 L CB -0.321 41.677 42.059 -0.102 0.000 0.889 159 L HN -0.374 7.768 8.230 -0.147 0.000 0.433 160 I N -1.877 118.628 120.570 -0.109 0.000 2.163 160 I HA -0.689 nan 4.170 nan 0.000 0.243 160 I C 1.620 177.709 176.117 -0.047 0.000 1.085 160 I CA 4.290 65.545 61.300 -0.074 0.000 1.347 160 I CB -0.667 37.290 38.000 -0.070 0.000 1.044 160 I HN -0.292 7.840 8.210 -0.131 0.000 0.408 161 A N -0.105 122.674 122.820 -0.069 0.000 1.892 161 A HA -0.368 nan 4.320 nan 0.000 0.218 161 A C 2.081 179.712 177.584 0.078 0.000 1.188 161 A CA 3.396 55.479 52.037 0.077 0.000 0.631 161 A CB -0.948 18.154 19.000 0.169 0.000 0.822 161 A HN 0.040 8.078 8.150 -0.187 0.000 0.447 162 L N -2.575 118.653 121.223 0.008 0.000 2.056 162 L HA -0.507 nan 4.340 nan 0.000 0.207 162 L C 2.429 179.271 176.870 -0.046 0.000 1.078 162 L CA 3.085 57.904 54.840 -0.035 0.000 0.749 162 L CB -0.380 41.627 42.059 -0.086 0.000 0.901 162 L HN -0.070 8.141 8.230 -0.032 0.000 0.433 163 Q N -1.295 118.483 119.800 -0.036 0.000 2.061 163 Q HA -0.445 nan 4.340 nan 0.000 0.204 163 Q C 2.849 178.845 176.000 -0.007 0.000 0.984 163 Q CA 3.709 59.501 55.803 -0.019 0.000 0.846 163 Q CB -0.173 28.556 28.738 -0.015 0.000 0.902 163 Q HN 0.201 8.445 8.270 -0.043 0.000 0.421 164 T N 2.174 116.728 114.554 0.000 0.000 2.674 164 T HA -0.219 nan 4.350 nan 0.000 0.265 164 T C 2.103 176.810 174.700 0.012 0.000 1.039 164 T CA 4.285 66.390 62.100 0.007 0.000 1.150 164 T CB -0.451 68.426 68.868 0.015 0.000 0.864 164 T HN 0.032 8.272 8.240 0.001 0.000 0.427 165 L N -1.207 120.031 121.223 0.025 0.000 2.046 165 L HA -0.260 nan 4.340 nan 0.000 0.208 165 L C 1.912 178.776 176.870 -0.009 0.000 1.077 165 L CA 2.725 57.579 54.840 0.025 0.000 0.747 165 L CB 0.049 42.144 42.059 0.059 0.000 0.896 165 L HN -0.208 8.046 8.230 0.040 0.000 0.432 166 L N -5.818 115.381 121.223 -0.040 0.000 2.418 166 L HA -0.012 nan 4.340 nan 0.000 0.218 166 L C 0.912 177.784 176.870 0.003 0.000 1.125 166 L CA 0.243 55.054 54.840 -0.049 0.000 0.835 166 L CB 0.270 42.252 42.059 -0.129 0.000 0.953 166 L HN 0.036 8.238 8.230 -0.048 0.000 0.454 167 G N -0.952 107.852 108.800 0.006 0.000 2.246 167 G HA2 -0.438 nan 3.960 nan 0.000 0.273 167 G HA3 -0.438 nan 3.960 nan 0.000 0.273 167 G C -1.365 173.553 174.900 0.030 0.000 1.055 167 G CA 0.798 45.908 45.100 0.017 0.000 0.851 167 G HN -0.278 7.976 8.290 -0.001 0.035 0.500 168 T N -1.657 112.920 114.554 0.037 0.000 2.956 168 T HA 0.209 nan 4.350 nan 0.000 0.312 168 T C -2.234 172.499 174.700 0.055 0.000 1.151 168 T CA -1.044 61.092 62.100 0.059 0.000 1.024 168 T CB 2.947 71.880 68.868 0.108 0.000 1.140 168 T HN -0.708 7.547 8.240 0.025 0.000 0.473 169 N N -0.331 118.402 118.700 0.055 0.000 2.373 169 N HA -0.039 nan 4.740 nan 0.000 0.181 169 N C -0.263 175.306 175.510 0.098 0.000 1.082 169 N CA 0.410 53.490 53.050 0.051 0.000 0.885 169 N CB 0.428 38.935 38.487 0.035 0.000 0.977 169 N HN 0.347 8.757 8.380 0.051 0.000 0.462 170 N N 0.803 119.591 118.700 0.146 0.000 2.892 170 N HA -0.038 nan 4.740 nan 0.000 0.300 170 N C -2.138 173.604 175.510 0.386 0.000 1.211 170 N CA 0.432 53.656 53.050 0.289 0.000 1.158 170 N CB -1.166 37.437 38.487 0.193 0.000 1.455 170 N HN -0.122 8.278 8.380 0.118 0.051 0.524 171 V N 0.506 120.522 119.914 0.171 0.000 2.925 171 V HA 0.783 nan 4.120 nan 0.000 0.311 171 V C -2.458 173.333 176.094 -0.506 0.000 1.104 171 V CA -1.253 60.971 62.300 -0.126 0.000 0.954 171 V CB 4.462 36.243 31.823 -0.070 0.000 1.022 171 V HN 0.047 8.292 8.190 0.152 0.036 0.427 172 A N 4.265 126.554 122.820 -0.885 0.000 2.455 172 A HA 0.948 nan 4.320 nan 0.000 0.300 172 A C -2.683 174.514 177.584 -0.644 0.000 1.040 172 A CA -1.208 50.181 52.037 -1.079 0.000 0.697 172 A CB 3.290 20.870 19.000 -2.367 0.000 1.265 172 A HN 0.721 8.410 8.150 -0.768 0.000 0.407 173 V N 2.030 121.759 119.914 -0.308 0.000 2.638 173 V HA 0.714 nan 4.120 nan 0.000 0.306 173 V C -2.105 174.050 176.094 0.102 0.000 1.052 173 V CA -0.911 61.359 62.300 -0.049 0.000 0.885 173 V CB 3.296 35.086 31.823 -0.056 0.000 0.999 173 V HN 0.692 8.709 8.190 -0.288 0.000 0.424 174 S N 4.324 120.147 115.700 0.204 0.000 2.557 174 S HA 0.958 nan 4.470 nan 0.000 0.291 174 S C -1.935 172.724 174.600 0.097 0.000 1.116 174 S CA -1.958 56.348 58.200 0.177 0.000 0.992 174 S CB 1.914 65.241 63.200 0.211 0.000 1.028 174 S HN 0.541 8.979 8.310 0.214 0.000 0.484 175 I N 5.994 126.606 120.570 0.071 0.000 2.498 175 I HA 0.578 nan 4.170 nan 0.000 0.290 175 I C -2.718 173.430 176.117 0.052 0.000 1.032 175 I CA -0.738 60.593 61.300 0.052 0.000 1.073 175 I CB 3.824 41.852 38.000 0.046 0.000 1.251 175 I HN 1.004 9.259 8.210 0.074 0.000 0.426 176 D N 6.828 127.253 120.400 0.042 0.000 2.492 176 D HA 0.735 nan 4.640 nan 0.000 0.248 176 D C -2.589 173.733 176.300 0.037 0.000 1.101 176 D CA -1.455 52.572 54.000 0.044 0.000 0.840 176 D CB 3.466 44.288 40.800 0.036 0.000 1.209 176 D HN 0.446 8.836 8.370 0.034 0.000 0.524 177 A N 3.752 126.602 122.820 0.051 0.000 2.594 177 A HA 0.879 nan 4.320 nan 0.000 0.291 177 A C -2.696 174.914 177.584 0.043 0.000 1.105 177 A CA -1.051 50.994 52.037 0.013 0.000 0.694 177 A CB 4.281 23.243 19.000 -0.064 0.000 1.291 177 A HN 0.884 9.082 8.150 0.080 0.000 0.410 178 V N 0.047 119.943 119.914 -0.031 0.000 2.435 178 V HA 0.362 nan 4.120 nan 0.000 0.290 178 V C -1.161 174.855 176.094 -0.130 0.000 1.030 178 V CA -0.971 61.292 62.300 -0.062 0.000 0.881 178 V CB 1.677 33.400 31.823 -0.167 0.000 0.983 178 V HN 0.483 8.533 8.190 -0.052 0.108 0.445 179 H N 6.453 125.438 119.070 -0.141 0.000 2.541 179 H HA 0.421 nan 4.556 nan 0.000 0.316 179 H C 0.695 175.942 175.328 -0.135 0.000 1.043 179 H CA -0.984 55.028 56.048 -0.061 0.000 1.232 179 H CB 1.165 30.923 29.762 -0.008 0.000 1.406 179 H HN 0.420 8.790 8.280 0.150 0.000 0.469 180 Y N 3.984 124.337 120.300 0.088 0.000 2.616 180 Y HA -0.215 nan 4.550 nan 0.000 0.296 180 Y C 1.665 177.599 175.900 0.057 0.000 1.154 180 Y CA 3.637 61.772 58.100 0.059 0.000 1.325 180 Y CB -0.573 37.907 38.460 0.034 0.000 1.007 180 Y HN 0.559 9.036 8.280 0.329 0.000 0.542 181 c N 0.041 118.758 118.600 0.196 0.000 2.422 181 c HA -0.315 nan 4.570 nan 0.000 0.279 181 c C 1.208 175.310 174.090 0.020 0.000 1.305 181 c CA 4.676 61.072 56.329 0.110 0.000 1.757 181 c CB -1.771 40.875 42.510 0.227 0.000 1.962 181 c HN 0.423 8.741 8.230 0.246 0.059 0.499 182 V N -1.040 118.900 119.914 0.043 0.000 2.795 182 V HA -0.165 nan 4.120 nan 0.000 0.243 182 V C 1.469 177.550 176.094 -0.023 0.000 1.069 182 V CA 3.600 65.898 62.300 -0.003 0.000 1.089 182 V CB -0.150 31.666 31.823 -0.013 0.000 0.756 182 V HN -0.053 8.035 8.190 0.083 0.151 0.471 183 K N 0.158 120.528 120.400 -0.050 0.000 2.044 183 K HA -0.154 nan 4.320 nan 0.000 0.204 183 K C 1.378 177.995 176.600 0.029 0.000 1.045 183 K CA 2.985 59.233 56.287 -0.066 0.000 0.951 183 K CB 0.270 32.623 32.500 -0.244 0.000 0.738 183 K HN -0.073 8.074 8.250 -0.066 0.063 0.443 184 A N -2.567 120.328 122.820 0.126 0.000 2.168 184 A HA -0.075 nan 4.320 nan 0.000 0.215 184 A C -0.607 177.021 177.584 0.074 0.000 1.152 184 A CA 1.355 53.487 52.037 0.159 0.000 0.716 184 A CB 0.506 19.659 19.000 0.255 0.000 0.794 184 A HN -0.277 7.854 8.150 0.158 0.114 0.465 185 R N -5.550 114.969 120.500 0.033 0.000 2.829 185 R HA 0.068 nan 4.340 nan 0.000 0.267 185 R C -0.768 175.514 176.300 -0.030 0.000 1.051 185 R CA -0.491 55.607 56.100 -0.004 0.000 0.927 185 R CB 1.983 32.272 30.300 -0.019 0.000 1.292 185 R HN -0.853 7.390 8.270 0.028 0.043 0.445 186 G N 1.389 110.166 108.800 -0.038 0.000 2.565 186 G HA2 -0.361 nan 3.960 nan 0.000 0.295 186 G HA3 -0.361 nan 3.960 nan 0.000 0.295 186 G C 0.421 175.313 174.900 -0.013 0.000 1.165 186 G CA 1.109 46.189 45.100 -0.034 0.000 0.977 186 G HN 0.237 8.509 8.290 -0.031 0.000 0.546 187 I N 4.293 124.856 120.570 -0.012 0.000 2.830 187 I HA -0.194 nan 4.170 nan 0.000 0.263 187 I C -0.574 175.540 176.117 -0.006 0.000 1.230 187 I CA -0.219 61.077 61.300 -0.006 0.000 1.480 187 I CB 0.039 38.035 38.000 -0.005 0.000 1.095 187 I HN 0.076 8.276 8.210 -0.016 0.000 0.455 188 R N -1.715 118.780 120.500 -0.008 0.000 3.264 188 R HA -0.334 nan 4.340 nan 0.000 0.251 188 R C -1.257 175.038 176.300 -0.009 0.000 0.971 188 R CA 0.528 56.626 56.100 -0.003 0.000 0.658 188 R CB -2.610 27.693 30.300 0.006 0.000 1.095 188 R HN -0.508 7.720 8.270 -0.011 0.035 0.443 189 D N -0.088 120.301 120.400 -0.019 0.000 2.352 189 D HA 0.039 nan 4.640 nan 0.000 0.245 189 D C -0.522 175.757 176.300 -0.035 0.000 1.224 189 D CA -0.073 53.914 54.000 -0.023 0.000 0.879 189 D CB 0.596 41.382 40.800 -0.024 0.000 1.057 189 D HN -0.515 7.842 8.370 -0.021 0.000 0.491 190 A N 4.389 127.193 122.820 -0.026 0.000 2.206 190 A HA 0.065 nan 4.320 nan 0.000 0.211 190 A C 0.681 178.242 177.584 -0.037 0.000 1.158 190 A CA 1.551 53.569 52.037 -0.031 0.000 0.761 190 A CB 0.646 19.640 19.000 -0.011 0.000 0.801 190 A HN 0.297 8.437 8.150 -0.017 0.000 0.473 191 T N -7.186 107.348 114.554 -0.032 0.000 2.959 191 T HA 0.212 nan 4.350 nan 0.000 0.254 191 T C 0.596 175.279 174.700 -0.028 0.000 1.003 191 T CA -0.501 61.583 62.100 -0.028 0.000 0.950 191 T CB 0.749 69.606 68.868 -0.018 0.000 1.090 191 T HN -0.459 7.984 8.240 -0.029 -0.220 0.503 192 S N 4.151 119.833 115.700 -0.029 0.000 2.572 192 S HA -0.009 nan 4.470 nan 0.000 0.279 192 S C -0.693 173.897 174.600 -0.017 0.000 1.341 192 S CA 0.304 58.491 58.200 -0.021 0.000 1.043 192 S CB 0.845 64.032 63.200 -0.022 0.000 0.887 192 S HN -0.508 8.033 8.310 -0.033 -0.250 0.516 193 A N 1.802 124.624 122.820 0.002 0.000 2.515 193 A HA 0.453 nan 4.320 nan 0.000 0.298 193 A C -1.251 176.356 177.584 0.039 0.000 1.059 193 A CA -0.295 51.758 52.037 0.028 0.000 0.698 193 A CB 2.431 21.445 19.000 0.023 0.000 1.289 193 A HN 0.085 8.236 8.150 0.002 0.000 0.404 194 T N 3.734 118.336 114.554 0.079 0.000 2.859 194 T HA 0.326 nan 4.350 nan 0.000 0.281 194 T C -1.045 173.700 174.700 0.076 0.000 1.005 194 T CA -0.464 61.674 62.100 0.064 0.000 1.025 194 T CB 1.871 70.769 68.868 0.051 0.000 0.977 194 T HN 0.510 8.829 8.240 0.132 0.000 0.458 195 T N 5.788 120.374 114.554 0.054 0.000 2.841 195 T HA 0.675 nan 4.350 nan 0.000 0.285 195 T C -1.144 173.589 174.700 0.055 0.000 0.991 195 T CA -0.431 61.702 62.100 0.054 0.000 0.966 195 T CB 1.685 70.579 68.868 0.043 0.000 0.962 195 T HN 0.257 8.521 8.240 0.041 0.000 0.438 196 T N 1.802 116.393 114.554 0.062 0.000 2.893 196 T HA 0.562 nan 4.350 nan 0.000 0.293 196 T C -1.973 172.768 174.700 0.068 0.000 1.027 196 T CA -1.427 60.708 62.100 0.059 0.000 0.988 196 T CB 2.178 71.079 68.868 0.055 0.000 1.043 196 T HN 0.711 8.991 8.240 0.065 0.000 0.461 197 T N -2.204 112.394 114.554 0.073 0.000 2.900 197 T HA 0.800 nan 4.350 nan 0.000 0.295 197 T C -1.487 173.247 174.700 0.056 0.000 1.044 197 T CA -2.400 59.757 62.100 0.094 0.000 0.995 197 T CB 2.193 71.152 68.868 0.152 0.000 1.072 197 T HN -0.057 8.222 8.240 0.064 0.000 0.473 198 S N 1.640 117.354 115.700 0.023 0.000 2.647 198 S HA 0.348 nan 4.470 nan 0.000 0.300 198 S C -1.790 172.770 174.600 -0.067 0.000 1.129 198 S CA -0.907 57.284 58.200 -0.015 0.000 1.029 198 S CB 1.760 64.942 63.200 -0.031 0.000 1.007 198 S HN 1.012 9.336 8.310 0.024 0.000 0.484 199 L N 3.801 125.000 121.223 -0.040 0.000 2.341 199 L HA 0.776 nan 4.340 nan 0.000 0.278 199 L C -1.051 175.814 176.870 -0.008 0.000 1.005 199 L CA -0.988 53.818 54.840 -0.057 0.000 0.818 199 L CB 1.934 44.011 42.059 0.029 0.000 1.259 199 L HN 0.404 8.630 8.230 -0.006 0.000 0.418 200 G N -0.185 108.617 108.800 0.005 0.000 2.498 200 G HA2 0.453 nan 3.960 nan 0.000 0.312 200 G HA3 0.453 nan 3.960 nan 0.000 0.312 200 G C -1.231 173.746 174.900 0.129 0.000 1.230 200 G CA -1.613 43.514 45.100 0.045 0.000 0.968 200 G HN 0.361 8.625 8.290 -0.043 0.000 0.481 201 G N 0.977 109.823 108.800 0.077 0.000 2.614 201 G HA2 -0.469 nan 3.960 nan 0.000 0.303 201 G HA3 -0.469 nan 3.960 nan 0.000 0.303 201 G C 1.265 176.180 174.900 0.024 0.000 1.270 201 G CA 0.879 46.014 45.100 0.059 0.000 0.988 201 G HN -0.141 8.178 8.290 0.048 0.000 0.551 202 L N 2.334 123.526 121.223 -0.053 0.000 2.081 202 L HA -0.449 nan 4.340 nan 0.000 0.212 202 L C 2.499 179.255 176.870 -0.190 0.000 1.080 202 L CA 2.886 57.625 54.840 -0.167 0.000 0.754 202 L CB -0.146 41.735 42.059 -0.297 0.000 0.893 202 L HN 0.197 8.805 8.230 -0.044 -0.404 0.433 203 F N -3.528 116.384 119.950 -0.063 0.000 2.373 203 F HA -0.399 nan 4.527 nan 0.000 0.300 203 F C 1.445 177.210 175.800 -0.059 0.000 1.080 203 F CA 3.333 61.286 58.000 -0.080 0.000 1.417 203 F CB -0.733 38.161 39.000 -0.177 0.000 1.070 203 F HN -0.548 7.738 8.300 0.010 0.020 0.546 204 K N -2.015 118.440 120.400 0.091 0.000 2.367 204 K HA 0.011 nan 4.320 nan 0.000 0.198 204 K C 1.724 178.324 176.600 -0.000 0.000 1.132 204 K CA 1.548 57.863 56.287 0.046 0.000 0.941 204 K CB 0.880 33.406 32.500 0.043 0.000 1.052 204 K HN -0.165 7.950 8.250 0.072 0.178 0.507 205 S N 0.359 116.049 115.700 -0.017 0.000 2.329 205 S HA -0.126 nan 4.470 nan 0.000 0.215 205 S C 0.306 174.872 174.600 -0.057 0.000 1.031 205 S CA 2.759 60.939 58.200 -0.034 0.000 0.985 205 S CB 0.444 63.623 63.200 -0.035 0.000 0.917 205 S HN -0.192 8.112 8.310 -0.009 0.000 0.441 206 S N 2.683 118.334 115.700 -0.082 0.000 2.443 206 S HA -0.035 nan 4.470 nan 0.000 0.284 206 S C 0.440 174.969 174.600 -0.118 0.000 1.206 206 S CA -0.434 57.708 58.200 -0.097 0.000 1.074 206 S CB 0.177 63.304 63.200 -0.122 0.000 0.963 206 S HN -0.377 7.774 8.310 -0.093 0.103 0.501 207 Q N 9.208 128.932 119.800 -0.126 0.000 2.170 207 Q HA -0.373 nan 4.340 nan 0.000 0.203 207 Q C 1.463 177.338 176.000 -0.209 0.000 0.976 207 Q CA 3.473 59.137 55.803 -0.232 0.000 0.858 207 Q CB -0.164 28.473 28.738 -0.169 0.000 0.907 207 Q HN 0.823 9.038 8.270 -0.093 0.000 0.433 208 N N -0.709 117.940 118.700 -0.086 0.000 2.025 208 N HA -0.267 nan 4.740 nan 0.000 0.194 208 N C 2.021 177.520 175.510 -0.019 0.000 1.044 208 N CA 3.364 56.401 53.050 -0.022 0.000 0.851 208 N CB -0.268 38.203 38.487 -0.025 0.000 1.036 208 N HN -0.174 8.136 8.380 -0.079 0.022 0.422 209 T N 3.227 117.731 114.554 -0.083 0.000 2.746 209 T HA -0.290 nan 4.350 nan 0.000 0.267 209 T C 1.884 176.586 174.700 0.003 0.000 1.039 209 T CA 4.254 66.275 62.100 -0.130 0.000 1.142 209 T CB -0.466 68.195 68.868 -0.345 0.000 0.866 209 T HN -0.413 7.761 8.240 -0.110 0.000 0.444 210 R N 1.663 122.163 120.500 -0.001 0.000 2.080 210 R HA -0.468 nan 4.340 nan 0.000 0.236 210 R C 1.945 178.393 176.300 0.246 0.000 1.137 210 R CA 3.787 59.965 56.100 0.132 0.000 0.943 210 R CB -0.076 30.190 30.300 -0.058 0.000 0.846 210 R HN 0.222 8.440 8.270 -0.088 0.000 0.431 211 H N -1.496 117.661 119.070 0.144 0.000 2.423 211 H HA -0.252 nan 4.556 nan 0.000 0.297 211 H C 2.705 178.100 175.328 0.112 0.000 1.075 211 H CA 2.680 58.794 56.048 0.112 0.000 1.342 211 H CB 0.045 29.845 29.762 0.063 0.000 1.395 211 H HN 0.050 8.293 8.280 -0.062 0.000 0.530 212 E N 0.132 120.477 120.200 0.242 0.000 2.085 212 E HA -0.421 nan 4.350 nan 0.000 0.194 212 E C 2.157 178.892 176.600 0.224 0.000 0.994 212 E CA 2.906 59.416 56.400 0.183 0.000 0.801 212 E CB -0.169 29.617 29.700 0.144 0.000 0.743 212 E HN -0.472 8.013 8.360 0.209 0.000 0.453 213 F N 0.949 121.020 119.950 0.203 0.000 2.051 213 F HA -0.339 nan 4.527 nan 0.000 0.296 213 F C 1.218 177.103 175.800 0.141 0.000 1.122 213 F CA 3.045 61.174 58.000 0.215 0.000 1.201 213 F CB 0.277 39.480 39.000 0.338 0.000 0.978 213 F HN -0.535 8.058 8.300 0.488 0.000 0.472 214 L N -2.972 118.265 121.223 0.024 0.000 2.081 214 L HA -0.456 nan 4.340 nan 0.000 0.212 214 L C 1.842 178.636 176.870 -0.128 0.000 1.080 214 L CA 2.717 57.498 54.840 -0.098 0.000 0.754 214 L CB -0.555 41.595 42.059 0.152 0.000 0.893 214 L HN -0.161 8.292 8.230 0.371 0.000 0.433 215 R N -2.229 118.245 120.500 -0.043 0.000 2.096 215 R HA -0.212 nan 4.340 nan 0.000 0.235 215 R C 0.836 177.083 176.300 -0.089 0.000 1.127 215 R CA 2.153 58.222 56.100 -0.052 0.000 0.968 215 R CB 0.263 30.558 30.300 -0.008 0.000 0.861 215 R HN 0.110 8.289 8.270 0.038 0.114 0.440 216 A N -1.855 120.900 122.820 -0.109 0.000 2.016 216 A HA -0.033 nan 4.320 nan 0.000 0.217 216 A C -0.216 177.300 177.584 -0.112 0.000 1.162 216 A CA 1.115 53.104 52.037 -0.080 0.000 0.662 216 A CB 0.640 19.617 19.000 -0.039 0.000 0.812 216 A HN -0.481 7.493 8.150 -0.108 0.112 0.450 217 V N -1.476 118.265 119.914 -0.290 0.000 2.694 217 V HA -0.249 nan 4.120 nan 0.000 0.306 217 V C 0.276 176.320 176.094 -0.082 0.000 1.054 217 V CA 1.010 63.151 62.300 -0.265 0.000 1.161 217 V CB -0.919 30.667 31.823 -0.395 0.000 0.916 217 V HN -0.548 7.270 8.190 -0.388 0.140 0.490 218 R N 5.841 126.341 120.500 0.001 0.000 1.008 218 R HA -0.368 nan 4.340 nan 0.000 0.429 218 R C -1.910 174.484 176.300 0.156 0.000 1.364 218 R CA 0.413 56.546 56.100 0.056 0.000 1.225 218 R CB 0.059 30.357 30.300 -0.003 0.000 3.501 218 R HN 0.494 8.745 8.270 -0.030 0.000 0.510 219 H N 1.693 120.660 119.070 -0.171 0.000 3.766 219 H HA 0.313 nan 4.556 nan 0.000 0.346 219 H C -1.410 173.750 175.328 -0.280 0.000 1.689 219 H CA -1.390 54.487 56.048 -0.285 0.000 1.205 219 H CB 3.426 33.098 29.762 -0.149 0.000 1.575 219 H HN 0.333 8.679 8.280 0.109 0.000 0.704 220 H N -0.202 118.939 119.070 0.119 0.000 2.637 220 H HA 0.196 nan 4.556 nan 0.000 0.363 220 H C -0.879 174.482 175.328 0.055 0.000 1.131 220 H CA -0.804 55.276 56.048 0.054 0.000 1.183 220 H CB 2.347 32.119 29.762 0.017 0.000 1.637 220 H HN 0.083 8.412 8.280 0.082 0.000 0.531 221 N N 0.000 118.803 118.700 0.171 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.096 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.486 8.380 0.176 0.000 0.667