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_K 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 0.008 0.000 1.155 1 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 S N -1.153 114.551 115.700 0.008 0.000 6.462 2 S HA 0.137 nan 4.470 nan 0.000 0.096 2 S C -1.121 173.487 174.600 0.013 0.000 1.299 2 S CA 0.210 58.417 58.200 0.011 0.000 1.233 2 S CB 0.734 63.938 63.200 0.006 0.000 1.853 2 S HN -0.348 7.966 8.310 0.006 0.000 0.591 3 L N 2.448 123.670 121.223 -0.001 0.000 2.331 3 L HA 0.230 nan 4.340 nan 0.000 0.275 3 L C -0.282 176.574 176.870 -0.023 0.000 1.022 3 L CA -0.571 54.263 54.840 -0.010 0.000 0.812 3 L CB 1.501 43.532 42.059 -0.046 0.000 1.257 3 L HN -0.211 8.013 8.230 -0.010 0.000 0.435 4 S N 2.861 118.548 115.700 -0.021 0.000 2.624 4 S HA 0.140 nan 4.470 nan 0.000 0.263 4 S C 0.781 175.347 174.600 -0.058 0.000 1.287 4 S CA -0.675 57.513 58.200 -0.021 0.000 0.990 4 S CB 1.250 64.458 63.200 0.013 0.000 0.950 4 S HN 0.289 8.593 8.310 -0.010 0.000 0.561 5 K N 2.365 122.740 120.400 -0.042 0.000 2.063 5 K HA -0.371 nan 4.320 nan 0.000 0.208 5 K C 2.315 178.861 176.600 -0.090 0.000 1.048 5 K CA 3.528 59.782 56.287 -0.054 0.000 0.928 5 K CB -0.233 32.248 32.500 -0.031 0.000 0.713 5 K HN 0.681 8.917 8.250 -0.023 0.000 0.442 6 E N -1.133 119.017 120.200 -0.084 0.000 2.031 6 E HA -0.283 nan 4.350 nan 0.000 0.193 6 E C 2.019 178.378 176.600 -0.401 0.000 0.994 6 E CA 3.036 59.357 56.400 -0.131 0.000 0.800 6 E CB -0.868 28.846 29.700 0.023 0.000 0.752 6 E HN 0.141 8.466 8.360 -0.042 0.010 0.447 7 A N -0.987 121.524 122.820 -0.516 0.000 1.892 7 A HA -0.327 nan 4.320 nan 0.000 0.218 7 A C 2.090 179.398 177.584 -0.460 0.000 1.188 7 A CA 3.008 54.604 52.037 -0.735 0.000 0.631 7 A CB -0.935 17.870 19.000 -0.324 0.000 0.822 7 A HN -0.380 7.599 8.150 -0.286 0.000 0.447 8 A N -1.399 121.255 122.820 -0.276 0.000 1.858 8 A HA -0.324 nan 4.320 nan 0.000 0.216 8 A C 2.026 179.507 177.584 -0.171 0.000 1.190 8 A CA 3.029 54.950 52.037 -0.193 0.000 0.617 8 A CB -0.827 18.102 19.000 -0.119 0.000 0.827 8 A HN -0.192 7.825 8.150 -0.222 0.000 0.443 9 L N -1.705 119.424 121.223 -0.156 0.000 1.990 9 L HA -0.506 nan 4.340 nan 0.000 0.213 9 L C 2.311 179.115 176.870 -0.111 0.000 1.072 9 L CA 3.398 58.169 54.840 -0.115 0.000 0.755 9 L CB -0.397 41.610 42.059 -0.087 0.000 0.889 9 L HN -0.043 8.092 8.230 -0.158 0.000 0.432 10 V N -1.244 118.587 119.914 -0.138 0.000 2.287 10 V HA -0.545 nan 4.120 nan 0.000 0.248 10 V C 1.981 178.085 176.094 0.016 0.000 1.053 10 V CA 4.662 66.946 62.300 -0.026 0.000 1.027 10 V CB -1.062 30.762 31.823 0.001 0.000 0.646 10 V HN 0.191 8.248 8.190 -0.223 0.000 0.447 11 H N -0.320 118.582 119.070 -0.280 0.000 2.319 11 H HA -0.427 nan 4.556 nan 0.000 0.299 11 H C 1.965 177.185 175.328 -0.180 0.000 1.092 11 H CA 3.788 59.598 56.048 -0.397 0.000 1.302 11 H CB -0.103 29.119 29.762 -0.900 0.000 1.373 11 H HN 0.043 8.177 8.280 -0.244 0.000 0.497 12 E N -0.810 119.213 120.200 -0.295 0.000 2.051 12 E HA -0.474 nan 4.350 nan 0.000 0.192 12 E C 2.251 178.739 176.600 -0.186 0.000 0.991 12 E CA 2.985 59.221 56.400 -0.275 0.000 0.799 12 E CB -0.139 29.466 29.700 -0.158 0.000 0.748 12 E HN -0.058 8.190 8.360 -0.186 0.000 0.449 13 A N -0.011 122.742 122.820 -0.113 0.000 1.873 13 A HA -0.303 nan 4.320 nan 0.000 0.218 13 A C 2.204 179.753 177.584 -0.060 0.000 1.193 13 A CA 3.241 55.238 52.037 -0.066 0.000 0.629 13 A CB -0.782 18.198 19.000 -0.033 0.000 0.826 13 A HN 0.133 8.221 8.150 -0.102 0.000 0.447 14 L N -2.723 118.477 121.223 -0.039 0.000 2.017 14 L HA -0.446 nan 4.340 nan 0.000 0.208 14 L C 2.340 179.181 176.870 -0.048 0.000 1.073 14 L CA 3.185 58.021 54.840 -0.006 0.000 0.745 14 L CB -0.401 41.725 42.059 0.112 0.000 0.894 14 L HN -0.078 8.140 8.230 -0.021 0.000 0.432 15 V N -1.296 118.532 119.914 -0.144 0.000 2.343 15 V HA -0.454 nan 4.120 nan 0.000 0.247 15 V C 2.681 178.717 176.094 -0.096 0.000 1.051 15 V CA 3.830 66.040 62.300 -0.150 0.000 1.036 15 V CB -1.355 30.291 31.823 -0.294 0.000 0.654 15 V HN -0.094 7.956 8.190 -0.234 0.000 0.451 16 A N 1.124 123.885 122.820 -0.098 0.000 1.865 16 A HA -0.268 nan 4.320 nan 0.000 0.217 16 A C 1.578 179.135 177.584 -0.044 0.000 1.191 16 A CA 3.043 55.040 52.037 -0.067 0.000 0.623 16 A CB -0.431 18.531 19.000 -0.064 0.000 0.826 16 A HN 0.473 8.549 8.150 -0.124 0.000 0.444 17 R N -3.021 117.455 120.500 -0.039 0.000 2.316 17 R HA 0.010 nan 4.340 nan 0.000 0.202 17 R C 0.004 176.293 176.300 -0.018 0.000 1.029 17 R CA -0.813 55.272 56.100 -0.026 0.000 1.018 17 R CB -0.226 30.060 30.300 -0.024 0.000 0.888 17 R HN -0.132 8.110 8.270 -0.046 0.000 0.471 18 G N -2.292 106.496 108.800 -0.020 0.000 2.221 18 G HA2 -0.343 nan 3.960 nan 0.000 0.265 18 G HA3 -0.343 nan 3.960 nan 0.000 0.265 18 G C -0.010 174.893 174.900 0.004 0.000 1.041 18 G CA 0.680 45.776 45.100 -0.008 0.000 0.807 18 G HN -0.425 7.640 8.290 -0.031 0.206 0.502 19 L N -2.640 118.587 121.223 0.007 0.000 2.808 19 L HA 0.203 nan 4.340 nan 0.000 0.246 19 L C -0.794 176.106 176.870 0.051 0.000 1.153 19 L CA -0.912 53.938 54.840 0.016 0.000 0.956 19 L CB 0.305 42.359 42.059 -0.007 0.000 1.270 19 L HN -0.044 8.167 8.230 -0.001 0.018 0.528 20 E N -1.539 118.705 120.200 0.074 0.000 2.392 20 E HA -0.057 nan 4.350 nan 0.000 0.259 20 E C -0.094 176.583 176.600 0.129 0.000 1.108 20 E CA -0.256 56.234 56.400 0.150 0.000 0.916 20 E CB 1.253 31.057 29.700 0.173 0.000 0.989 20 E HN -0.652 7.676 8.360 0.047 0.060 0.432 21 T N 4.199 118.849 114.554 0.160 0.000 2.916 21 T HA 0.160 nan 4.350 nan 0.000 0.303 21 T C -1.836 172.914 174.700 0.084 0.000 1.025 21 T CA -0.488 61.672 62.100 0.099 0.000 1.142 21 T CB -0.180 68.735 68.868 0.079 0.000 0.947 21 T HN 0.234 8.612 8.240 0.229 0.000 0.544 22 P HA -0.089 nan 4.420 nan 0.000 0.252 22 P C -1.463 175.857 177.300 0.034 0.000 1.183 22 P CA 0.505 63.630 63.100 0.042 0.000 0.973 22 P CB -0.303 31.414 31.700 0.029 0.000 0.990 23 L N 2.696 123.950 121.223 0.053 0.000 2.354 23 L HA 0.325 nan 4.340 nan 0.000 0.269 23 L C -0.257 176.637 176.870 0.039 0.000 1.005 23 L CA -0.719 54.148 54.840 0.045 0.000 0.819 23 L CB 2.398 44.502 42.059 0.075 0.000 1.311 23 L HN -0.077 8.195 8.230 0.070 0.000 0.423 24 R N 2.778 123.291 120.500 0.022 0.000 2.589 24 R HA 0.435 nan 4.340 nan 0.000 0.293 24 R C -2.002 174.307 176.300 0.015 0.000 0.963 24 R CA -2.664 53.444 56.100 0.014 0.000 0.905 24 R CB 0.560 30.860 30.300 -0.001 0.000 1.144 24 R HN 0.191 8.470 8.270 0.015 0.000 0.459 25 P HA 0.097 nan 4.420 nan 0.000 0.268 25 P C -2.025 175.270 177.300 -0.008 0.000 1.205 25 P CA -1.048 62.057 63.100 0.008 0.000 0.771 25 P CB -0.077 31.624 31.700 0.002 0.000 0.858 26 P HA -0.040 nan 4.420 nan 0.000 0.257 26 P C -0.118 177.155 177.300 -0.046 0.000 1.189 26 P CA 0.060 63.158 63.100 -0.003 0.000 0.780 26 P CB 0.451 32.162 31.700 0.018 0.000 0.772 27 V N 3.800 123.670 119.914 -0.072 0.000 2.380 27 V HA -0.212 nan 4.120 nan 0.000 0.251 27 V C 0.625 176.445 176.094 -0.456 0.000 1.063 27 V CA 1.692 63.864 62.300 -0.214 0.000 1.055 27 V CB -0.351 31.390 31.823 -0.136 0.000 0.657 27 V HN 0.372 8.542 8.190 -0.033 0.000 0.455 28 H N -3.960 115.122 119.070 0.021 0.000 3.085 28 H HA 0.184 nan 4.556 nan 0.000 0.356 28 H C -1.328 174.013 175.328 0.023 0.000 1.178 28 H CA -1.258 54.803 56.048 0.021 0.000 1.214 28 H CB 2.320 32.095 29.762 0.021 0.000 1.881 28 H HN -0.499 7.778 8.280 0.031 0.022 0.538 29 E N 3.890 124.183 120.200 0.156 0.000 2.059 29 E HA -0.054 nan 4.350 nan 0.000 0.262 29 E C -0.728 175.924 176.600 0.086 0.000 1.230 29 E CA 0.497 56.953 56.400 0.093 0.000 0.951 29 E CB -0.506 29.236 29.700 0.070 0.000 1.038 29 E HN 0.208 8.673 8.360 0.174 0.000 0.425 30 M N 4.519 124.168 119.600 0.081 0.000 2.472 30 M HA 0.109 nan 4.480 nan 0.000 0.331 30 M C -0.497 175.837 176.300 0.056 0.000 1.170 30 M CA -0.764 54.577 55.300 0.067 0.000 1.009 30 M CB 2.100 34.745 32.600 0.075 0.000 1.672 30 M HN -0.297 8.042 8.290 0.081 0.000 0.453 31 D N 2.079 122.508 120.400 0.048 0.000 2.341 31 D HA 0.093 nan 4.640 nan 0.000 0.245 31 D C 0.632 176.962 176.300 0.050 0.000 1.106 31 D CA 0.296 54.322 54.000 0.043 0.000 0.905 31 D CB 0.991 41.812 40.800 0.036 0.000 1.202 31 D HN 0.048 8.445 8.370 0.045 0.000 0.426 32 N N 2.434 121.164 118.700 0.050 0.000 2.205 32 N HA -0.393 nan 4.740 nan 0.000 0.186 32 N C 1.749 177.295 175.510 0.059 0.000 1.015 32 N CA 3.346 56.431 53.050 0.058 0.000 0.862 32 N CB -0.213 38.306 38.487 0.054 0.000 0.986 32 N HN 0.568 8.975 8.380 0.045 0.000 0.429 33 E N -1.994 118.235 120.200 0.049 0.000 2.058 33 E HA -0.332 nan 4.350 nan 0.000 0.194 33 E C 2.278 178.911 176.600 0.055 0.000 0.997 33 E CA 3.921 60.348 56.400 0.046 0.000 0.801 33 E CB -0.483 29.237 29.700 0.033 0.000 0.746 33 E HN 0.646 9.008 8.360 0.043 0.024 0.450 34 T N -2.892 111.693 114.554 0.052 0.000 2.857 34 T HA -0.128 nan 4.350 nan 0.000 0.266 34 T C 2.116 176.859 174.700 0.071 0.000 1.048 34 T CA 3.280 65.413 62.100 0.056 0.000 1.139 34 T CB -0.688 68.208 68.868 0.047 0.000 0.874 34 T HN -0.399 7.781 8.240 0.048 0.089 0.455 35 R N 1.652 122.198 120.500 0.077 0.000 2.073 35 R HA -0.355 nan 4.340 nan 0.000 0.234 35 R C 2.187 178.549 176.300 0.104 0.000 1.134 35 R CA 3.830 59.985 56.100 0.092 0.000 0.952 35 R CB -0.186 30.169 30.300 0.091 0.000 0.850 35 R HN -0.113 8.199 8.270 0.070 0.000 0.433 36 K N -0.490 119.968 120.400 0.097 0.000 2.032 36 K HA -0.382 nan 4.320 nan 0.000 0.209 36 K C 2.505 179.166 176.600 0.101 0.000 1.048 36 K CA 3.463 59.810 56.287 0.100 0.000 0.927 36 K CB -0.252 32.303 32.500 0.092 0.000 0.712 36 K HN 0.264 8.460 8.250 0.087 0.106 0.441 37 S N 0.033 115.793 115.700 0.100 0.000 2.370 37 S HA -0.328 nan 4.470 nan 0.000 0.226 37 S C 2.266 176.908 174.600 0.070 0.000 1.033 37 S CA 3.213 61.471 58.200 0.097 0.000 1.011 37 S CB -0.290 62.962 63.200 0.086 0.000 0.852 37 S HN -0.267 8.097 8.310 0.091 0.000 0.457 38 L N 2.160 123.438 121.223 0.091 0.000 2.017 38 L HA -0.338 nan 4.340 nan 0.000 0.208 38 L C 2.239 179.241 176.870 0.221 0.000 1.073 38 L CA 3.018 57.935 54.840 0.129 0.000 0.745 38 L CB -0.332 41.823 42.059 0.159 0.000 0.894 38 L HN -0.135 8.151 8.230 0.093 0.000 0.432 39 I N -1.216 119.467 120.570 0.188 0.000 2.226 39 I HA -0.624 nan 4.170 nan 0.000 0.245 39 I C 1.697 177.875 176.117 0.102 0.000 1.100 39 I CA 4.066 65.475 61.300 0.183 0.000 1.374 39 I CB -0.527 37.563 38.000 0.149 0.000 1.057 39 I HN 0.180 8.480 8.210 0.150 0.000 0.413 40 A N -0.958 121.874 122.820 0.020 0.000 1.883 40 A HA -0.338 nan 4.320 nan 0.000 0.217 40 A C 2.017 179.536 177.584 -0.108 0.000 1.186 40 A CA 3.553 55.528 52.037 -0.103 0.000 0.624 40 A CB -1.110 17.777 19.000 -0.188 0.000 0.822 40 A HN 0.496 8.673 8.150 0.044 0.000 0.444 41 G N -1.941 106.814 108.800 -0.075 0.000 2.459 41 G HA2 -0.405 nan 3.960 nan 0.000 0.217 41 G HA3 -0.405 nan 3.960 nan 0.000 0.217 41 G C 1.469 176.288 174.900 -0.136 0.000 1.183 41 G CA 2.229 47.252 45.100 -0.128 0.000 0.776 41 G HN 0.043 8.244 8.290 -0.034 0.069 0.552 42 H N 2.478 121.534 119.070 -0.023 0.000 2.387 42 H HA -0.213 nan 4.556 nan 0.000 0.299 42 H C 2.605 177.921 175.328 -0.019 0.000 1.090 42 H CA 3.853 59.896 56.048 -0.009 0.000 1.332 42 H CB -0.042 29.729 29.762 0.014 0.000 1.386 42 H HN -0.263 8.037 8.280 0.035 0.000 0.516 43 M N -1.063 118.580 119.600 0.072 0.000 2.132 43 M HA -0.249 nan 4.480 nan 0.000 0.263 43 M C 2.346 178.632 176.300 -0.024 0.000 1.065 43 M CA 1.935 57.240 55.300 0.008 0.000 1.122 43 M CB -1.390 31.177 32.600 -0.054 0.000 1.365 43 M HN 0.349 8.601 8.290 0.074 0.083 0.411 44 T N 2.832 117.350 114.554 -0.059 0.000 2.720 44 T HA -0.377 nan 4.350 nan 0.000 0.268 44 T C 2.295 176.972 174.700 -0.039 0.000 1.037 44 T CA 5.335 67.395 62.100 -0.066 0.000 1.144 44 T CB -0.789 68.023 68.868 -0.092 0.000 0.864 44 T HN 0.402 8.523 8.240 -0.077 0.073 0.444 45 E N 0.990 121.170 120.200 -0.033 0.000 2.051 45 E HA -0.279 nan 4.350 nan 0.000 0.192 45 E C 2.289 178.891 176.600 0.003 0.000 0.991 45 E CA 2.769 59.158 56.400 -0.018 0.000 0.799 45 E CB -0.717 28.971 29.700 -0.020 0.000 0.748 45 E HN -0.421 7.912 8.360 -0.045 0.000 0.449 46 I N 0.451 121.032 120.570 0.019 0.000 2.163 46 I HA -0.565 nan 4.170 nan 0.000 0.243 46 I C 2.202 178.326 176.117 0.013 0.000 1.085 46 I CA 3.897 65.212 61.300 0.025 0.000 1.347 46 I CB -0.190 37.833 38.000 0.039 0.000 1.044 46 I HN -0.162 8.065 8.210 0.028 0.000 0.408 47 M N -1.796 117.806 119.600 0.003 0.000 2.108 47 M HA -0.537 nan 4.480 nan 0.000 0.261 47 M C 2.389 178.688 176.300 -0.003 0.000 1.066 47 M CA 4.280 59.579 55.300 -0.002 0.000 1.107 47 M CB -0.347 32.245 32.600 -0.014 0.000 1.356 47 M HN 0.084 8.373 8.290 -0.002 0.000 0.406 48 Q N -0.855 118.941 119.800 -0.007 0.000 2.124 48 Q HA -0.256 nan 4.340 nan 0.000 0.202 48 Q C 3.305 179.304 176.000 -0.001 0.000 0.977 48 Q CA 2.889 58.689 55.803 -0.006 0.000 0.850 48 Q CB -0.081 28.651 28.738 -0.011 0.000 0.901 48 Q HN -0.236 8.028 8.270 -0.011 0.000 0.429 49 L N -0.142 121.083 121.223 0.003 0.000 2.191 49 L HA -0.292 nan 4.340 nan 0.000 0.212 49 L C 1.495 178.370 176.870 0.008 0.000 1.103 49 L CA 2.815 57.659 54.840 0.006 0.000 0.769 49 L CB -0.050 42.016 42.059 0.011 0.000 0.908 49 L HN 0.096 8.250 8.230 0.003 0.078 0.438 50 L N -4.965 116.263 121.223 0.008 0.000 2.599 50 L HA -0.065 nan 4.340 nan 0.000 0.230 50 L C -0.070 176.804 176.870 0.007 0.000 1.141 50 L CA 0.194 55.039 54.840 0.010 0.000 0.877 50 L CB 0.010 42.076 42.059 0.012 0.000 1.009 50 L HN -0.491 7.619 8.230 0.008 0.125 0.447 51 N N -3.835 114.867 118.700 0.004 0.000 2.818 51 N HA -0.323 nan 4.740 nan 0.000 0.250 51 N C -0.595 174.915 175.510 0.001 0.000 1.108 51 N CA 1.147 54.198 53.050 0.002 0.000 0.745 51 N CB -1.473 37.016 38.487 0.003 0.000 1.104 51 N HN -0.153 8.006 8.380 0.003 0.223 0.557 52 L N -0.490 120.733 121.223 0.000 0.000 2.380 52 L HA 0.040 nan 4.340 nan 0.000 0.273 52 L C 0.106 176.974 176.870 -0.003 0.000 1.138 52 L CA -0.095 54.745 54.840 -0.001 0.000 0.832 52 L CB 0.429 42.487 42.059 -0.002 0.000 1.124 52 L HN -0.612 7.590 8.230 0.000 0.028 0.454 53 D N 3.755 124.153 120.400 -0.003 0.000 2.455 53 D HA -0.017 nan 4.640 nan 0.000 0.234 53 D C 0.812 177.110 176.300 -0.004 0.000 1.224 53 D CA -0.665 53.333 54.000 -0.003 0.000 0.999 53 D CB -0.543 40.257 40.800 -0.002 0.000 1.072 53 D HN 0.288 8.657 8.370 -0.001 0.000 0.514 54 L N 4.649 125.869 121.223 -0.006 0.000 2.642 54 L HA -0.200 nan 4.340 nan 0.000 0.236 54 L C 0.353 177.221 176.870 -0.003 0.000 1.169 54 L CA 1.486 56.321 54.840 -0.007 0.000 0.851 54 L CB -0.777 41.273 42.059 -0.014 0.000 0.968 54 L HN -0.072 8.153 8.230 -0.007 0.000 0.453 55 A N -1.813 121.006 122.820 -0.001 0.000 2.123 55 A HA -0.054 nan 4.320 nan 0.000 0.214 55 A C 0.266 177.851 177.584 0.002 0.000 1.152 55 A CA 0.019 52.057 52.037 0.001 0.000 0.728 55 A CB 0.572 19.572 19.000 0.000 0.000 0.814 55 A HN -0.618 7.659 8.150 -0.002 -0.128 0.464 56 D N 0.033 120.433 120.400 0.001 0.000 2.417 56 D HA -0.136 nan 4.640 nan 0.000 0.250 56 D C 1.102 177.403 176.300 0.002 0.000 1.166 56 D CA 0.715 54.716 54.000 0.001 0.000 0.881 56 D CB 1.539 42.339 40.800 -0.000 0.000 1.164 56 D HN -0.612 7.722 8.370 -0.000 0.036 0.467 57 D N 6.410 126.811 120.400 0.002 0.000 2.149 57 D HA -0.419 nan 4.640 nan 0.000 0.194 57 D C 1.713 178.015 176.300 0.003 0.000 1.001 57 D CA 3.462 57.464 54.000 0.003 0.000 0.849 57 D CB -0.419 40.382 40.800 0.001 0.000 0.939 57 D HN 0.445 8.816 8.370 0.001 0.000 0.449 58 S N -0.487 115.213 115.700 0.001 0.000 2.383 58 S HA -0.170 nan 4.470 nan 0.000 0.227 58 S C 1.881 176.481 174.600 -0.000 0.000 1.026 58 S CA 2.760 60.960 58.200 -0.000 0.000 0.981 58 S CB 0.124 63.323 63.200 -0.002 0.000 0.818 58 S HN -0.607 7.831 8.310 0.000 -0.129 0.472 59 L N 0.189 121.412 121.223 -0.000 0.000 2.416 59 L HA -0.068 nan 4.340 nan 0.000 0.216 59 L C 2.357 179.227 176.870 0.000 0.000 1.098 59 L CA 1.132 55.970 54.840 -0.003 0.000 0.840 59 L CB -0.055 42.002 42.059 -0.005 0.000 0.981 59 L HN -0.502 7.764 8.230 0.000 -0.036 0.462 60 M N 1.445 121.049 119.600 0.007 0.000 2.151 60 M HA -0.518 nan 4.480 nan 0.000 0.256 60 M C 1.184 177.509 176.300 0.042 0.000 1.072 60 M CA 4.058 59.369 55.300 0.019 0.000 1.090 60 M CB 0.029 32.643 32.600 0.022 0.000 1.294 60 M HN 0.160 8.454 8.290 0.006 0.000 0.415 61 E N -5.211 115.020 120.200 0.052 0.000 2.502 61 E HA -0.018 nan 4.350 nan 0.000 0.194 61 E C 1.557 178.196 176.600 0.064 0.000 1.062 61 E CA 0.816 57.275 56.400 0.098 0.000 0.867 61 E CB -0.110 29.630 29.700 0.067 0.000 0.888 61 E HN 0.185 8.565 8.360 0.033 0.000 0.510 62 T N 3.128 117.688 114.554 0.011 0.000 2.635 62 T HA -0.155 nan 4.350 nan 0.000 0.267 62 T C -0.642 174.024 174.700 -0.058 0.000 1.040 62 T CA 6.602 68.689 62.100 -0.021 0.000 1.156 62 T CB -2.360 66.492 68.868 -0.027 0.000 0.863 62 T HN -0.230 7.848 8.240 0.006 0.165 0.430 63 P HA -0.231 nan 4.420 nan 0.000 0.216 63 P C 1.873 179.056 177.300 -0.195 0.000 1.150 63 P CA 3.664 66.655 63.100 -0.181 0.000 0.843 63 P CB -0.227 31.320 31.700 -0.256 0.000 0.787 64 H N -2.166 116.877 119.070 -0.045 0.000 2.333 64 H HA -0.168 nan 4.556 nan 0.000 0.302 64 H C 2.587 177.881 175.328 -0.056 0.000 1.075 64 H CA 4.214 60.238 56.048 -0.040 0.000 1.348 64 H CB -0.083 29.663 29.762 -0.026 0.000 1.393 64 H HN -0.689 7.506 8.280 -0.115 0.016 0.509 65 R N -0.168 120.368 120.500 0.061 0.000 2.091 65 R HA -0.394 nan 4.340 nan 0.000 0.238 65 R C 2.622 178.882 176.300 -0.067 0.000 1.136 65 R CA 3.827 59.926 56.100 -0.001 0.000 0.959 65 R CB -0.248 30.047 30.300 -0.009 0.000 0.856 65 R HN -0.030 8.286 8.270 0.076 0.000 0.437 66 I N -0.809 119.681 120.570 -0.132 0.000 2.202 66 I HA -0.467 nan 4.170 nan 0.000 0.242 66 I C 1.364 177.248 176.117 -0.389 0.000 1.091 66 I CA 3.664 64.786 61.300 -0.297 0.000 1.368 66 I CB -0.316 37.470 38.000 -0.357 0.000 1.058 66 I HN 0.336 8.481 8.210 -0.107 0.000 0.410 67 A N -0.431 122.251 122.820 -0.230 0.000 1.892 67 A HA -0.436 nan 4.320 nan 0.000 0.218 67 A C 1.564 179.150 177.584 0.003 0.000 1.188 67 A CA 3.527 55.502 52.037 -0.103 0.000 0.631 67 A CB -1.103 17.890 19.000 -0.012 0.000 0.822 67 A HN -0.250 7.797 8.150 -0.173 0.000 0.447 68 K N -1.446 118.959 120.400 0.009 0.000 2.057 68 K HA -0.350 nan 4.320 nan 0.000 0.207 68 K C 1.975 178.593 176.600 0.030 0.000 1.049 68 K CA 3.079 59.385 56.287 0.031 0.000 0.931 68 K CB -0.053 32.459 32.500 0.020 0.000 0.714 68 K HN -0.105 8.146 8.250 0.002 0.000 0.440 69 M N -0.019 119.579 119.600 -0.002 0.000 2.080 69 M HA -0.485 nan 4.480 nan 0.000 0.260 69 M C 2.189 178.530 176.300 0.069 0.000 1.068 69 M CA 3.737 59.036 55.300 -0.001 0.000 1.109 69 M CB 0.022 32.606 32.600 -0.028 0.000 1.342 69 M HN -0.353 7.914 8.290 -0.038 0.000 0.405 70 Y N -2.566 117.690 120.300 -0.072 0.000 2.070 70 Y HA -0.405 nan 4.550 nan 0.000 0.279 70 Y C 2.759 178.721 175.900 0.103 0.000 1.134 70 Y CA 1.723 59.828 58.100 0.009 0.000 1.113 70 Y CB -1.172 37.441 38.460 0.256 0.000 0.981 70 Y HN -0.156 8.221 8.280 0.162 0.000 0.487 71 V N -1.115 118.974 119.914 0.292 0.000 2.295 71 V HA -0.414 nan 4.120 nan 0.000 0.246 71 V C 1.881 178.035 176.094 0.100 0.000 1.049 71 V CA 3.570 65.979 62.300 0.182 0.000 1.024 71 V CB -0.695 31.215 31.823 0.145 0.000 0.648 71 V HN -0.329 8.037 8.190 0.293 0.000 0.447 72 D N -4.359 116.081 120.400 0.066 0.000 2.240 72 D HA 0.065 nan 4.640 nan 0.000 0.206 72 D C 1.034 177.330 176.300 -0.007 0.000 0.963 72 D CA 2.215 56.231 54.000 0.027 0.000 0.863 72 D CB 0.638 41.449 40.800 0.019 0.000 0.973 72 D HN 0.202 8.510 8.370 0.073 0.106 0.501 73 E N -0.876 119.305 120.200 -0.031 0.000 2.587 73 E HA 0.127 nan 4.350 nan 0.000 0.260 73 E C 2.513 179.017 176.600 -0.159 0.000 0.928 73 E CA 0.861 57.211 56.400 -0.082 0.000 1.084 73 E CB 1.245 30.895 29.700 -0.082 0.000 2.100 73 E HN -0.507 7.742 8.360 -0.012 0.104 0.551 74 I N -2.627 117.777 120.570 -0.276 0.000 2.502 74 I HA -0.348 nan 4.170 nan 0.000 0.258 74 I C 0.345 176.141 176.117 -0.534 0.000 1.172 74 I CA 3.039 64.052 61.300 -0.478 0.000 1.430 74 I CB 0.136 37.719 38.000 -0.695 0.000 1.086 74 I HN -0.336 7.728 8.210 -0.243 0.000 0.440 75 F N -4.014 115.841 119.950 -0.159 0.000 2.698 75 F HA 0.382 nan 4.527 nan 0.000 0.304 75 F C 0.894 176.582 175.800 -0.187 0.000 1.108 75 F CA -2.832 55.042 58.000 -0.211 0.000 1.263 75 F CB -0.211 38.656 39.000 -0.222 0.000 1.013 75 F HN -0.648 7.484 8.300 -0.229 0.031 0.532 76 S N 2.814 118.492 115.700 -0.038 0.000 2.442 76 S HA -0.274 nan 4.470 nan 0.000 0.236 76 S C 2.540 177.025 174.600 -0.192 0.000 1.007 76 S CA 3.407 61.569 58.200 -0.064 0.000 0.965 76 S CB -0.460 62.711 63.200 -0.048 0.000 0.773 76 S HN 0.337 8.437 8.310 -0.081 0.161 0.504 77 G N 2.068 110.627 108.800 -0.401 0.000 2.498 77 G HA2 -0.209 nan 3.960 nan 0.000 0.219 77 G HA3 -0.209 nan 3.960 nan 0.000 0.219 77 G C 0.178 174.548 174.900 -0.884 0.000 1.119 77 G CA 1.567 46.047 45.100 -1.034 0.000 0.766 77 G HN 0.105 8.177 8.290 -0.307 0.034 0.552 78 L N -2.113 118.875 121.223 -0.390 0.000 2.362 78 L HA -0.228 nan 4.340 nan 0.000 0.219 78 L C -0.126 176.655 176.870 -0.148 0.000 1.134 78 L CA 1.069 55.767 54.840 -0.237 0.000 0.807 78 L CB 0.002 41.991 42.059 -0.117 0.000 0.927 78 L HN -0.644 7.386 8.230 -0.258 0.045 0.447 79 D N -1.582 118.756 120.400 -0.103 0.000 2.427 79 D HA 0.148 nan 4.640 nan 0.000 0.226 79 D C -0.187 176.191 176.300 0.130 0.000 1.076 79 D CA -1.859 52.163 54.000 0.036 0.000 0.849 79 D CB 0.457 41.288 40.800 0.051 0.000 1.052 79 D HN -0.620 7.510 8.370 -0.141 0.156 0.515 80 Y N 5.016 125.414 120.300 0.164 0.000 2.716 80 Y HA -0.331 nan 4.550 nan 0.000 0.302 80 Y C 0.864 176.818 175.900 0.091 0.000 1.160 80 Y CA 1.907 60.108 58.100 0.169 0.000 1.362 80 Y CB -0.727 37.721 38.460 -0.021 0.000 0.988 80 Y HN 0.526 9.013 8.280 0.345 0.000 0.546 81 A N -0.534 122.401 122.820 0.192 0.000 2.167 81 A HA -0.115 nan 4.320 nan 0.000 0.214 81 A C 0.700 178.351 177.584 0.112 0.000 1.151 81 A CA 1.861 53.970 52.037 0.121 0.000 0.735 81 A CB -0.792 18.260 19.000 0.086 0.000 0.802 81 A HN -0.335 8.102 8.150 0.177 -0.181 0.467 82 N N -2.332 116.462 118.700 0.156 0.000 2.236 82 N HA 0.068 nan 4.740 nan 0.000 0.196 82 N C -0.899 174.643 175.510 0.054 0.000 1.114 82 N CA -0.409 52.723 53.050 0.137 0.000 0.859 82 N CB 1.268 39.863 38.487 0.180 0.000 0.982 82 N HN -0.322 8.028 8.380 0.216 0.160 0.493 83 F N 3.346 123.135 119.950 -0.269 0.000 2.572 83 F HA -0.078 nan 4.527 nan 0.000 0.370 83 F C -1.724 173.876 175.800 -0.335 0.000 1.103 83 F CA -1.574 56.011 58.000 -0.692 0.000 1.286 83 F CB 1.157 39.803 39.000 -0.590 0.000 1.105 83 F HN -0.801 7.398 8.300 0.131 0.179 0.583 84 P HA 0.012 nan 4.420 nan 0.000 0.270 84 P C -1.971 175.235 177.300 -0.157 0.000 1.223 84 P CA -0.568 62.309 63.100 -0.372 0.000 0.785 84 P CB 0.770 32.199 31.700 -0.452 0.000 0.923 85 K N -0.460 119.896 120.400 -0.074 0.000 2.297 85 K HA 0.064 nan 4.320 nan 0.000 0.286 85 K C -0.582 176.009 176.600 -0.014 0.000 1.053 85 K CA -0.404 55.880 56.287 -0.005 0.000 0.940 85 K CB 0.668 33.164 32.500 -0.006 0.000 1.019 85 K HN 0.151 8.349 8.250 -0.087 0.000 0.475 86 I N 3.728 124.316 120.570 0.030 0.000 2.342 86 I HA 0.065 nan 4.170 nan 0.000 0.291 86 I C -0.803 175.323 176.117 0.015 0.000 1.010 86 I CA -0.833 60.481 61.300 0.022 0.000 1.308 86 I CB 1.070 39.111 38.000 0.069 0.000 1.400 86 I HN 0.328 8.578 8.210 0.068 0.000 0.488 87 T N 5.909 120.465 114.554 0.003 0.000 2.786 87 T HA 0.371 nan 4.350 nan 0.000 0.283 87 T C -1.489 173.216 174.700 0.009 0.000 0.992 87 T CA -1.223 60.881 62.100 0.007 0.000 0.954 87 T CB 0.935 69.806 68.868 0.004 0.000 0.934 87 T HN 0.205 8.441 8.240 -0.007 0.000 0.440 88 L N 4.481 125.713 121.223 0.015 0.000 2.365 88 L HA 0.949 nan 4.340 nan 0.000 0.273 88 L C -0.614 176.272 176.870 0.026 0.000 1.000 88 L CA -1.130 53.723 54.840 0.021 0.000 0.819 88 L CB 2.388 44.458 42.059 0.019 0.000 1.284 88 L HN 0.223 8.462 8.230 0.015 0.000 0.418 89 I N -1.648 118.943 120.570 0.035 0.000 2.693 89 I HA 0.469 nan 4.170 nan 0.000 0.303 89 I C -1.207 174.933 176.117 0.038 0.000 1.025 89 I CA -2.069 59.251 61.300 0.033 0.000 1.086 89 I CB 3.566 41.586 38.000 0.033 0.000 1.268 89 I HN 0.851 9.088 8.210 0.044 0.000 0.440 90 E N 3.273 123.492 120.200 0.031 0.000 2.415 90 E HA -0.212 nan 4.350 nan 0.000 0.263 90 E C -0.113 176.508 176.600 0.035 0.000 0.995 90 E CA 0.353 56.772 56.400 0.031 0.000 0.915 90 E CB 0.663 30.377 29.700 0.023 0.000 0.951 90 E HN 0.398 8.774 8.360 0.026 0.000 0.449 91 N N 8.225 126.948 118.700 0.039 0.000 3.193 91 N HA -0.069 nan 4.740 nan 0.000 0.312 91 N C 0.512 176.037 175.510 0.025 0.000 1.261 91 N CA -1.063 52.010 53.050 0.038 0.000 1.208 91 N CB -1.269 37.245 38.487 0.046 0.000 1.471 91 N HN 0.349 8.753 8.380 0.041 0.000 0.548 92 K N 2.038 122.451 120.400 0.022 0.000 2.288 92 K HA -0.219 nan 4.320 nan 0.000 0.201 92 K C 0.813 177.421 176.600 0.013 0.000 1.048 92 K CA 2.706 59.003 56.287 0.016 0.000 0.956 92 K CB -0.170 32.338 32.500 0.015 0.000 0.746 92 K HN 0.223 8.419 8.250 0.024 0.069 0.461 93 M N -3.524 116.084 119.600 0.014 0.000 2.460 93 M HA -0.126 nan 4.480 nan 0.000 0.263 93 M C -0.495 175.808 176.300 0.006 0.000 1.071 93 M CA 0.225 55.531 55.300 0.010 0.000 1.096 93 M CB -0.136 32.470 32.600 0.010 0.000 1.408 93 M HN -0.544 7.720 8.290 0.018 0.038 0.463 94 K N -3.875 116.529 120.400 0.007 0.000 3.244 94 K HA -0.382 nan 4.320 nan 0.000 0.270 94 K C -0.648 175.950 176.600 -0.004 0.000 1.016 94 K CA -0.047 56.242 56.287 0.004 0.000 0.754 94 K CB -2.588 29.913 32.500 0.002 0.000 1.326 94 K HN -0.487 7.682 8.250 0.012 0.088 0.465 95 V N -0.497 119.413 119.914 -0.006 0.000 2.508 95 V HA -0.099 nan 4.120 nan 0.000 0.281 95 V C -0.103 175.974 176.094 -0.029 0.000 1.041 95 V CA 1.276 63.563 62.300 -0.022 0.000 1.016 95 V CB 0.115 31.917 31.823 -0.035 0.000 0.984 95 V HN -0.221 8.312 8.190 0.001 -0.343 0.478 96 D N 3.615 123.995 120.400 -0.033 0.000 2.500 96 D HA 0.010 nan 4.640 nan 0.000 0.217 96 D C -0.371 175.898 176.300 -0.051 0.000 1.159 96 D CA 0.053 54.031 54.000 -0.037 0.000 0.828 96 D CB 0.792 41.575 40.800 -0.028 0.000 1.039 96 D HN 0.309 8.661 8.370 -0.030 0.000 0.512 97 E N 0.347 120.515 120.200 -0.053 0.000 2.212 97 E HA 0.111 nan 4.350 nan 0.000 0.270 97 E C -0.825 175.734 176.600 -0.069 0.000 0.956 97 E CA -1.268 55.102 56.400 -0.050 0.000 0.825 97 E CB 1.308 30.991 29.700 -0.029 0.000 1.167 97 E HN -0.356 7.973 8.360 -0.052 0.000 0.400 98 M N -1.575 118.006 119.600 -0.032 0.000 2.248 98 M HA 0.172 nan 4.480 nan 0.000 0.337 98 M C -0.474 175.790 176.300 -0.059 0.000 1.121 98 M CA 0.586 55.880 55.300 -0.010 0.000 1.155 98 M CB 0.774 33.506 32.600 0.221 0.000 1.514 98 M HN -0.045 8.238 8.290 -0.012 0.000 0.452 99 V N 4.131 123.927 119.914 -0.197 0.000 2.398 99 V HA 0.306 nan 4.120 nan 0.000 0.286 99 V C -0.989 175.100 176.094 -0.008 0.000 1.026 99 V CA -0.545 61.664 62.300 -0.151 0.000 0.868 99 V CB 0.879 32.515 31.823 -0.312 0.000 0.982 99 V HN 0.754 8.729 8.190 -0.358 0.000 0.443 100 T N 8.220 122.812 114.554 0.064 0.000 2.807 100 T HA 0.523 nan 4.350 nan 0.000 0.279 100 T C -0.965 173.788 174.700 0.089 0.000 0.993 100 T CA -0.824 61.346 62.100 0.117 0.000 0.970 100 T CB 1.118 70.069 68.868 0.139 0.000 0.950 100 T HN 0.210 8.478 8.240 0.047 0.000 0.441 101 V N 8.237 128.209 119.914 0.098 0.000 2.350 101 V HA 0.404 nan 4.120 nan 0.000 0.285 101 V C -1.620 174.493 176.094 0.032 0.000 1.014 101 V CA -0.998 61.337 62.300 0.059 0.000 0.831 101 V CB 1.153 33.019 31.823 0.072 0.000 1.000 101 V HN 1.108 9.374 8.190 0.126 0.000 0.433 102 R N 4.621 125.106 120.500 -0.025 0.000 2.758 102 R HA 0.491 nan 4.340 nan 0.000 0.265 102 R C -0.428 175.813 176.300 -0.099 0.000 1.016 102 R CA -1.299 54.752 56.100 -0.082 0.000 1.040 102 R CB 1.735 31.914 30.300 -0.203 0.000 1.152 102 R HN 0.301 8.550 8.270 -0.036 0.000 0.503 103 D N -2.571 117.769 120.400 -0.099 0.000 2.699 103 D HA -0.347 nan 4.640 nan 0.000 0.239 103 D C -0.377 175.902 176.300 -0.035 0.000 1.136 103 D CA 1.589 55.545 54.000 -0.072 0.000 0.668 103 D CB -1.391 39.348 40.800 -0.102 0.000 1.060 103 D HN 0.245 8.558 8.370 -0.095 0.000 0.429 104 I N 0.334 120.894 120.570 -0.017 0.000 2.452 104 I HA -0.081 nan 4.170 nan 0.000 0.287 104 I C 0.139 176.254 176.117 -0.004 0.000 1.079 104 I CA 0.205 61.501 61.300 -0.006 0.000 1.387 104 I CB 0.347 38.351 38.000 0.007 0.000 1.404 104 I HN 0.015 8.217 8.210 -0.013 0.000 0.522 105 T N 9.492 124.042 114.554 -0.007 0.000 2.867 105 T HA 0.005 nan 4.350 nan 0.000 0.297 105 T C -0.976 173.720 174.700 -0.007 0.000 0.989 105 T CA 1.148 63.244 62.100 -0.007 0.000 1.159 105 T CB -0.482 68.379 68.868 -0.010 0.000 0.928 105 T HN 0.433 8.668 8.240 -0.009 0.000 0.538 106 L N 8.071 129.290 121.223 -0.007 0.000 2.409 106 L HA 0.516 nan 4.340 nan 0.000 0.272 106 L C -2.334 174.523 176.870 -0.022 0.000 0.980 106 L CA -0.428 54.406 54.840 -0.011 0.000 0.826 106 L CB 3.898 45.956 42.059 -0.002 0.000 1.268 106 L HN 0.454 8.682 8.230 -0.004 0.000 0.407 107 T N 1.442 115.974 114.554 -0.036 0.000 2.890 107 T HA 0.537 nan 4.350 nan 0.000 0.295 107 T C -1.544 173.115 174.700 -0.069 0.000 0.993 107 T CA -1.489 60.581 62.100 -0.050 0.000 0.979 107 T CB 0.866 69.700 68.868 -0.056 0.000 0.967 107 T HN 0.134 8.351 8.240 -0.038 0.000 0.441 108 S N 2.908 118.564 115.700 -0.074 0.000 2.900 108 S HA 0.657 nan 4.470 nan 0.000 0.320 108 S C -1.852 172.696 174.600 -0.087 0.000 1.130 108 S CA -2.140 56.010 58.200 -0.082 0.000 0.863 108 S CB 1.809 64.972 63.200 -0.063 0.000 1.295 108 S HN 0.710 8.870 8.310 -0.070 0.108 0.596 109 T N 2.472 116.982 114.554 -0.073 0.000 2.879 109 T HA 0.549 nan 4.350 nan 0.000 0.290 109 T C -1.062 173.629 174.700 -0.015 0.000 0.993 109 T CA -0.079 61.987 62.100 -0.056 0.000 0.975 109 T CB 2.039 70.845 68.868 -0.103 0.000 0.981 109 T HN -0.105 8.099 8.240 -0.061 0.000 0.439 110 c N 6.062 124.696 118.600 0.057 0.000 2.610 110 c HA 0.391 nan 4.570 nan 0.000 0.382 110 c C 1.538 175.726 174.090 0.163 0.000 1.287 110 c CA -2.267 54.124 56.329 0.103 0.000 1.640 110 c CB -1.476 41.162 42.510 0.214 0.000 2.335 110 c HN 0.969 9.246 8.230 0.078 0.000 0.577 111 E N 6.306 126.564 120.200 0.096 0.000 2.331 111 E HA -0.469 nan 4.350 nan 0.000 0.199 111 E C 0.367 177.188 176.600 0.368 0.000 1.008 111 E CA 2.467 59.027 56.400 0.267 0.000 0.843 111 E CB -0.410 29.379 29.700 0.148 0.000 0.761 111 E HN 0.504 8.865 8.360 0.002 0.000 0.507 112 H N -2.826 116.325 119.070 0.135 0.000 2.502 112 H HA -0.037 nan 4.556 nan 0.000 0.283 112 H C 0.508 175.649 175.328 -0.313 0.000 1.015 112 H CA 1.189 57.181 56.048 -0.093 0.000 1.298 112 H CB 0.609 30.302 29.762 -0.116 0.000 1.411 112 H HN -0.026 8.252 8.280 0.112 0.069 0.556 113 H N -5.224 114.030 119.070 0.307 0.000 3.650 113 H HA 0.022 nan 4.556 nan 0.000 0.260 113 H C -0.705 174.830 175.328 0.345 0.000 1.194 113 H CA -0.413 55.772 56.048 0.229 0.000 1.135 113 H CB 2.127 32.004 29.762 0.193 0.000 1.612 113 H HN -0.600 7.894 8.280 0.411 0.032 0.703 114 F N -2.520 117.546 119.950 0.194 0.000 3.039 114 F HA -0.432 nan 4.527 nan 0.000 0.287 114 F C -1.083 174.818 175.800 0.168 0.000 0.956 114 F CA 1.023 59.125 58.000 0.170 0.000 0.971 114 F CB -2.427 36.669 39.000 0.160 0.000 0.943 114 F HN -0.039 8.665 8.300 0.674 0.000 0.766 115 V N -0.627 119.463 119.914 0.293 0.000 2.815 115 V HA 0.269 nan 4.120 nan 0.000 0.314 115 V C -0.467 175.706 176.094 0.131 0.000 1.064 115 V CA -1.552 60.868 62.300 0.200 0.000 0.952 115 V CB 3.663 35.617 31.823 0.218 0.000 1.020 115 V HN -0.584 7.795 8.190 0.315 0.000 0.439 116 T N 6.553 121.153 114.554 0.077 0.000 2.946 116 T HA -0.001 nan 4.350 nan 0.000 0.312 116 T C -0.646 174.134 174.700 0.134 0.000 1.066 116 T CA 2.052 64.177 62.100 0.042 0.000 1.138 116 T CB -0.098 68.719 68.868 -0.085 0.000 1.014 116 T HN 0.182 8.449 8.240 0.045 0.000 0.544 117 I N 5.319 125.901 120.570 0.020 0.000 2.439 117 I HA 0.403 nan 4.170 nan 0.000 0.285 117 I C -2.453 173.645 176.117 -0.031 0.000 1.021 117 I CA -0.663 60.576 61.300 -0.101 0.000 1.091 117 I CB 2.937 40.786 38.000 -0.252 0.000 1.242 117 I HN 0.413 8.610 8.210 -0.021 0.000 0.439 118 D N 7.903 128.323 120.400 0.033 0.000 2.492 118 D HA 0.765 nan 4.640 nan 0.000 0.248 118 D C -1.736 174.572 176.300 0.014 0.000 1.101 118 D CA -1.537 52.494 54.000 0.052 0.000 0.840 118 D CB 3.250 44.148 40.800 0.162 0.000 1.209 118 D HN 0.481 8.871 8.370 0.034 0.000 0.524 119 G N 3.501 112.301 108.800 0.000 0.000 2.634 119 G HA2 0.667 nan 3.960 nan 0.000 0.309 119 G HA3 0.667 nan 3.960 nan 0.000 0.309 119 G C -2.937 171.967 174.900 0.007 0.000 1.299 119 G CA 0.303 45.405 45.100 0.003 0.000 0.798 119 G HN 0.739 9.027 8.290 -0.004 0.000 0.490 120 K N -1.856 118.551 120.400 0.011 0.000 2.464 120 K HA 0.815 nan 4.320 nan 0.000 0.253 120 K C -2.306 174.303 176.600 0.014 0.000 0.933 120 K CA -1.401 54.891 56.287 0.009 0.000 0.801 120 K CB 4.951 37.455 32.500 0.006 0.000 1.271 120 K HN 0.659 8.918 8.250 0.015 0.000 0.430 121 A N 1.920 124.749 122.820 0.015 0.000 2.355 121 A HA 0.890 nan 4.320 nan 0.000 0.324 121 A C -1.819 175.784 177.584 0.032 0.000 1.117 121 A CA -1.932 50.123 52.037 0.030 0.000 0.785 121 A CB 3.095 22.115 19.000 0.034 0.000 1.254 121 A HN 0.635 8.790 8.150 0.009 0.000 0.453 122 T N 3.806 118.398 114.554 0.063 0.000 2.847 122 T HA 0.624 nan 4.350 nan 0.000 0.291 122 T C -1.705 173.102 174.700 0.177 0.000 0.998 122 T CA -0.162 61.992 62.100 0.090 0.000 0.967 122 T CB 1.157 70.054 68.868 0.048 0.000 0.954 122 T HN 0.544 8.832 8.240 0.081 0.000 0.441 123 V N 6.760 126.755 119.914 0.135 0.000 2.628 123 V HA 0.979 nan 4.120 nan 0.000 0.306 123 V C -2.308 173.849 176.094 0.104 0.000 1.045 123 V CA -1.856 60.493 62.300 0.081 0.000 0.905 123 V CB 3.164 35.013 31.823 0.042 0.000 0.997 123 V HN 0.890 9.144 8.190 0.107 0.000 0.436 124 A N 4.920 127.704 122.820 -0.060 0.000 2.549 124 A HA 1.106 nan 4.320 nan 0.000 0.297 124 A C -3.048 174.480 177.584 -0.094 0.000 1.061 124 A CA -1.093 50.924 52.037 -0.035 0.000 0.690 124 A CB 3.578 22.561 19.000 -0.029 0.000 1.287 124 A HN 0.613 8.607 8.150 -0.260 0.000 0.402 125 Y N -3.158 117.130 120.300 -0.020 0.000 2.624 125 Y HA 0.797 nan 4.550 nan 0.000 0.334 125 Y C -3.105 172.919 175.900 0.207 0.000 1.155 125 Y CA -1.938 56.223 58.100 0.102 0.000 1.046 125 Y CB 2.731 41.207 38.460 0.026 0.000 1.316 125 Y HN 0.536 8.859 8.280 0.072 0.000 0.457 126 I N 1.224 121.885 120.570 0.152 0.000 2.328 126 I HA 0.382 nan 4.170 nan 0.000 0.287 126 I C -2.033 174.096 176.117 0.020 0.000 1.012 126 I CA -3.334 57.942 61.300 -0.039 0.000 1.195 126 I CB 0.746 38.741 38.000 -0.009 0.000 1.350 126 I HN -0.053 8.387 8.210 0.384 0.000 0.464 127 P HA -0.105 nan 4.420 nan 0.000 0.264 127 P C -1.952 175.403 177.300 0.093 0.000 1.193 127 P CA 0.194 63.359 63.100 0.108 0.000 0.763 127 P CB 0.396 32.107 31.700 0.019 0.000 0.810 128 K N 3.744 124.219 120.400 0.125 0.000 3.956 128 K HA 0.074 nan 4.320 nan 0.000 0.194 128 K C -0.055 176.582 176.600 0.062 0.000 1.153 128 K CA 0.094 56.425 56.287 0.074 0.000 1.676 128 K CB 1.120 33.663 32.500 0.071 0.000 2.322 128 K HN 0.275 8.633 8.250 0.179 0.000 0.493 129 D N -3.052 117.383 120.400 0.058 0.000 2.249 129 D HA 0.158 nan 4.640 nan 0.000 0.205 129 D C -0.265 176.067 176.300 0.054 0.000 0.962 129 D CA 2.050 56.078 54.000 0.045 0.000 0.860 129 D CB 1.410 42.231 40.800 0.034 0.000 0.955 129 D HN 0.159 8.565 8.370 0.059 0.000 0.505 130 S N -3.608 112.136 115.700 0.073 0.000 2.599 130 S HA 0.625 nan 4.470 nan 0.000 0.287 130 S C -1.503 173.176 174.600 0.132 0.000 1.105 130 S CA -1.130 57.117 58.200 0.078 0.000 0.899 130 S CB 3.170 66.402 63.200 0.053 0.000 1.100 130 S HN -0.476 7.886 8.310 0.085 0.000 0.482 131 V N 0.491 120.481 119.914 0.127 0.000 2.513 131 V HA 0.532 nan 4.120 nan 0.000 0.299 131 V C -1.384 174.786 176.094 0.127 0.000 1.035 131 V CA -1.136 61.280 62.300 0.193 0.000 0.889 131 V CB 1.916 33.825 31.823 0.143 0.000 0.988 131 V HN 0.698 8.942 8.190 0.089 0.000 0.440 132 I N 5.950 126.592 120.570 0.121 0.000 2.566 132 I HA 0.510 nan 4.170 nan 0.000 0.303 132 I C -0.393 175.753 176.117 0.049 0.000 0.983 132 I CA -1.900 59.411 61.300 0.019 0.000 1.235 132 I CB 3.202 41.130 38.000 -0.119 0.000 1.386 132 I HN -0.128 8.232 8.210 0.251 0.000 0.494 133 G N 5.039 113.852 108.800 0.021 0.000 2.343 133 G HA2 0.004 nan 3.960 nan 0.000 0.254 133 G HA3 0.004 nan 3.960 nan 0.000 0.254 133 G C 0.329 175.242 174.900 0.022 0.000 1.277 133 G CA -0.322 44.792 45.100 0.024 0.000 0.909 133 G HN -0.189 8.105 8.290 0.007 0.000 0.502 134 L N 3.667 124.915 121.223 0.041 0.000 2.021 134 L HA -0.605 nan 4.340 nan 0.000 0.215 134 L C 1.817 178.697 176.870 0.015 0.000 1.074 134 L CA 3.316 58.182 54.840 0.043 0.000 0.760 134 L CB -0.316 41.770 42.059 0.046 0.000 0.889 134 L HN 0.320 8.579 8.230 0.048 0.000 0.433 135 S N -2.659 113.043 115.700 0.004 0.000 2.387 135 S HA -0.377 nan 4.470 nan 0.000 0.230 135 S C 1.991 176.574 174.600 -0.028 0.000 1.035 135 S CA 2.692 60.885 58.200 -0.011 0.000 1.014 135 S CB -0.720 62.471 63.200 -0.014 0.000 0.836 135 S HN 0.007 8.321 8.310 0.007 0.000 0.466 136 K N 1.263 121.643 120.400 -0.034 0.000 2.103 136 K HA -0.266 nan 4.320 nan 0.000 0.207 136 K C 2.226 178.788 176.600 -0.062 0.000 1.048 136 K CA 2.153 58.404 56.287 -0.061 0.000 0.930 136 K CB -0.834 31.633 32.500 -0.056 0.000 0.716 136 K HN -0.449 7.682 8.250 -0.022 0.106 0.444 137 I N -0.203 120.344 120.570 -0.039 0.000 2.179 137 I HA -0.558 nan 4.170 nan 0.000 0.242 137 I C 1.557 177.668 176.117 -0.011 0.000 1.088 137 I CA 3.776 65.060 61.300 -0.027 0.000 1.357 137 I CB -0.555 37.441 38.000 -0.007 0.000 1.051 137 I HN -0.423 7.661 8.210 -0.027 0.110 0.409 138 N N -0.394 118.300 118.700 -0.011 0.000 2.084 138 N HA -0.360 nan 4.740 nan 0.000 0.190 138 N C 2.371 177.870 175.510 -0.019 0.000 1.030 138 N CA 3.751 56.796 53.050 -0.008 0.000 0.849 138 N CB -0.203 38.278 38.487 -0.011 0.000 1.012 138 N HN -0.739 7.634 8.380 -0.011 0.000 0.423 139 R N -0.251 120.219 120.500 -0.049 0.000 2.081 139 R HA -0.309 nan 4.340 nan 0.000 0.235 139 R C 2.492 178.733 176.300 -0.099 0.000 1.131 139 R CA 3.400 59.450 56.100 -0.084 0.000 0.960 139 R CB -0.228 29.994 30.300 -0.130 0.000 0.856 139 R HN -0.012 8.228 8.270 -0.050 0.000 0.436 140 I N -0.249 120.261 120.570 -0.100 0.000 2.226 140 I HA -0.475 nan 4.170 nan 0.000 0.245 140 I C 1.829 178.057 176.117 0.185 0.000 1.100 140 I CA 4.248 65.526 61.300 -0.036 0.000 1.374 140 I CB -0.317 37.708 38.000 0.041 0.000 1.057 140 I HN 0.117 8.270 8.210 -0.095 0.000 0.413 141 V N -0.061 119.929 119.914 0.128 0.000 2.255 141 V HA -0.576 nan 4.120 nan 0.000 0.247 141 V C 1.972 178.138 176.094 0.119 0.000 1.051 141 V CA 4.560 66.947 62.300 0.145 0.000 1.018 141 V CB -0.990 30.874 31.823 0.070 0.000 0.641 141 V HN -0.102 8.127 8.190 0.065 0.000 0.445 142 Q N -0.223 119.606 119.800 0.050 0.000 2.096 142 Q HA -0.407 nan 4.340 nan 0.000 0.204 142 Q C 1.956 177.947 176.000 -0.014 0.000 0.982 142 Q CA 3.278 59.085 55.803 0.006 0.000 0.850 142 Q CB -0.017 28.709 28.738 -0.019 0.000 0.901 142 Q HN -0.190 8.099 8.270 0.031 0.000 0.422 143 F N 1.415 121.251 119.950 -0.189 0.000 2.025 143 F HA -0.435 nan 4.527 nan 0.000 0.297 143 F C 2.007 177.607 175.800 -0.333 0.000 1.132 143 F CA 3.667 61.458 58.000 -0.349 0.000 1.191 143 F CB -0.008 38.623 39.000 -0.615 0.000 0.963 143 F HN -0.059 8.286 8.300 0.075 0.000 0.481 144 F N -3.622 116.294 119.950 -0.058 0.000 2.365 144 F HA -0.332 nan 4.527 nan 0.000 0.300 144 F C 0.834 176.543 175.800 -0.153 0.000 1.090 144 F CA 2.738 60.649 58.000 -0.147 0.000 1.408 144 F CB -0.550 38.483 39.000 0.055 0.000 1.060 144 F HN -0.551 7.846 8.300 0.162 0.000 0.534 145 A N -2.960 119.880 122.820 0.033 0.000 1.930 145 A HA -0.154 nan 4.320 nan 0.000 0.217 145 A C 1.421 178.953 177.584 -0.087 0.000 1.175 145 A CA 1.662 53.691 52.037 -0.013 0.000 0.627 145 A CB 0.054 19.047 19.000 -0.012 0.000 0.815 145 A HN -0.372 7.698 8.150 0.060 0.116 0.443 146 Q N -1.648 118.054 119.800 -0.163 0.000 3.223 146 Q HA -0.092 nan 4.340 nan 0.000 0.299 146 Q C -1.296 174.612 176.000 -0.153 0.000 1.385 146 Q CA -0.535 55.157 55.803 -0.185 0.000 0.942 146 Q CB -2.221 26.384 28.738 -0.221 0.000 1.748 146 Q HN -0.258 7.808 8.270 -0.190 0.089 0.523 147 R N -0.935 119.532 120.500 -0.055 0.000 2.716 147 R HA 0.293 nan 4.340 nan 0.000 0.271 147 R C -3.178 173.124 176.300 0.002 0.000 1.028 147 R CA -2.702 53.394 56.100 -0.008 0.000 0.883 147 R CB 2.341 32.577 30.300 -0.108 0.000 1.250 147 R HN -0.101 8.076 8.270 -0.053 0.061 0.465 148 P HA -0.060 nan 4.420 nan 0.000 0.276 148 P C -1.633 175.618 177.300 -0.082 0.000 1.264 148 P CA 0.088 63.056 63.100 -0.219 0.000 0.769 148 P CB 0.297 31.761 31.700 -0.392 0.000 0.840 149 Q N 4.188 123.961 119.800 -0.045 0.000 2.486 149 Q HA 0.434 nan 4.340 nan 0.000 0.274 149 Q C -1.611 174.371 176.000 -0.030 0.000 1.076 149 Q CA -2.077 53.714 55.803 -0.021 0.000 0.872 149 Q CB 4.707 33.440 28.738 -0.008 0.000 1.383 149 Q HN 0.853 9.095 8.270 -0.046 0.000 0.478 150 V N 0.680 120.584 119.914 -0.016 0.000 2.610 150 V HA 0.191 nan 4.120 nan 0.000 0.298 150 V C 0.153 176.264 176.094 0.029 0.000 1.067 150 V CA -0.672 61.613 62.300 -0.025 0.000 0.894 150 V CB 2.479 34.274 31.823 -0.047 0.000 1.015 150 V HN 0.192 8.382 8.190 0.001 0.000 0.432 151 Q N 7.624 127.476 119.800 0.087 0.000 2.197 151 Q HA -0.428 nan 4.340 nan 0.000 0.211 151 Q C 1.281 177.312 176.000 0.052 0.000 0.993 151 Q CA 3.714 59.570 55.803 0.089 0.000 0.883 151 Q CB 0.167 29.012 28.738 0.179 0.000 0.916 151 Q HN 0.675 9.038 8.270 0.155 0.000 0.418 152 E N -2.112 118.112 120.200 0.040 0.000 2.085 152 E HA -0.308 nan 4.350 nan 0.000 0.194 152 E C 2.432 179.041 176.600 0.015 0.000 0.994 152 E CA 3.440 59.856 56.400 0.026 0.000 0.801 152 E CB -0.868 28.845 29.700 0.023 0.000 0.743 152 E HN 0.469 8.833 8.360 0.041 0.021 0.453 153 R N -0.681 119.827 120.500 0.014 0.000 2.062 153 R HA -0.211 nan 4.340 nan 0.000 0.229 153 R C 2.129 178.423 176.300 -0.009 0.000 1.128 153 R CA 2.770 58.873 56.100 0.005 0.000 0.960 153 R CB -0.004 30.305 30.300 0.015 0.000 0.855 153 R HN -0.464 7.725 8.270 0.017 0.091 0.432 154 L N -1.256 119.970 121.223 0.005 0.000 1.997 154 L HA -0.436 nan 4.340 nan 0.000 0.216 154 L C 1.659 178.513 176.870 -0.027 0.000 1.074 154 L CA 3.642 58.485 54.840 0.005 0.000 0.763 154 L CB -0.524 41.551 42.059 0.026 0.000 0.890 154 L HN 0.032 8.271 8.230 0.015 0.000 0.434 155 T N 0.879 115.426 114.554 -0.011 0.000 2.684 155 T HA -0.406 nan 4.350 nan 0.000 0.267 155 T C 2.436 177.103 174.700 -0.054 0.000 1.036 155 T CA 4.808 66.897 62.100 -0.018 0.000 1.148 155 T CB -0.689 68.184 68.868 0.009 0.000 0.863 155 T HN -0.165 8.079 8.240 0.007 0.000 0.436 156 Q N 0.834 120.603 119.800 -0.052 0.000 2.061 156 Q HA -0.367 nan 4.340 nan 0.000 0.204 156 Q C 2.293 178.215 176.000 -0.130 0.000 0.984 156 Q CA 3.268 59.030 55.803 -0.068 0.000 0.846 156 Q CB -0.872 27.839 28.738 -0.044 0.000 0.902 156 Q HN -0.585 7.666 8.270 -0.032 0.000 0.421 157 Q N -0.295 119.393 119.800 -0.188 0.000 2.030 157 Q HA -0.337 nan 4.340 nan 0.000 0.204 157 Q C 2.623 178.282 176.000 -0.568 0.000 0.986 157 Q CA 3.270 58.836 55.803 -0.395 0.000 0.843 157 Q CB -0.061 28.388 28.738 -0.481 0.000 0.904 157 Q HN 0.066 8.255 8.270 -0.135 0.000 0.420 158 I N -0.621 119.696 120.570 -0.422 0.000 2.208 158 I HA -0.523 nan 4.170 nan 0.000 0.245 158 I C 1.912 177.937 176.117 -0.154 0.000 1.097 158 I CA 3.623 64.772 61.300 -0.252 0.000 1.363 158 I CB -0.399 37.562 38.000 -0.066 0.000 1.051 158 I HN -0.242 7.790 8.210 -0.297 0.000 0.413 159 L N -0.017 121.125 121.223 -0.134 0.000 1.970 159 L HA -0.405 nan 4.340 nan 0.000 0.212 159 L C 1.648 178.466 176.870 -0.087 0.000 1.071 159 L CA 3.775 58.554 54.840 -0.102 0.000 0.751 159 L CB -0.290 41.716 42.059 -0.089 0.000 0.889 159 L HN -0.452 7.697 8.230 -0.135 0.000 0.432 160 I N -1.820 118.692 120.570 -0.098 0.000 2.163 160 I HA -0.689 nan 4.170 nan 0.000 0.243 160 I C 1.632 177.728 176.117 -0.034 0.000 1.085 160 I CA 4.302 65.563 61.300 -0.065 0.000 1.347 160 I CB -0.650 37.310 38.000 -0.068 0.000 1.044 160 I HN -0.166 7.971 8.210 -0.122 0.000 0.408 161 A N -0.072 122.720 122.820 -0.047 0.000 1.892 161 A HA -0.361 nan 4.320 nan 0.000 0.218 161 A C 2.016 179.658 177.584 0.096 0.000 1.188 161 A CA 3.415 55.517 52.037 0.107 0.000 0.631 161 A CB -0.945 18.206 19.000 0.253 0.000 0.822 161 A HN 0.088 8.142 8.150 -0.160 0.000 0.447 162 L N -2.516 118.724 121.223 0.028 0.000 2.046 162 L HA -0.521 nan 4.340 nan 0.000 0.208 162 L C 2.456 179.304 176.870 -0.037 0.000 1.077 162 L CA 3.119 57.945 54.840 -0.023 0.000 0.747 162 L CB -0.387 41.628 42.059 -0.075 0.000 0.896 162 L HN -0.104 8.124 8.230 -0.003 0.000 0.432 163 Q N -1.371 118.414 119.800 -0.024 0.000 2.061 163 Q HA -0.440 nan 4.340 nan 0.000 0.204 163 Q C 2.801 178.800 176.000 -0.001 0.000 0.984 163 Q CA 3.706 59.504 55.803 -0.009 0.000 0.846 163 Q CB -0.178 28.556 28.738 -0.006 0.000 0.902 163 Q HN 0.167 8.419 8.270 -0.030 0.000 0.421 164 T N 2.253 116.809 114.554 0.004 0.000 2.652 164 T HA -0.230 nan 4.350 nan 0.000 0.267 164 T C 2.209 176.915 174.700 0.010 0.000 1.039 164 T CA 4.347 66.452 62.100 0.007 0.000 1.153 164 T CB -0.467 68.408 68.868 0.012 0.000 0.863 164 T HN -0.033 8.211 8.240 0.006 0.000 0.428 165 L N -1.094 120.143 121.223 0.023 0.000 2.046 165 L HA -0.266 nan 4.340 nan 0.000 0.208 165 L C 1.924 178.790 176.870 -0.007 0.000 1.077 165 L CA 2.748 57.601 54.840 0.022 0.000 0.747 165 L CB 0.035 42.127 42.059 0.056 0.000 0.896 165 L HN -0.209 8.045 8.230 0.040 0.000 0.432 166 L N -5.664 115.538 121.223 -0.035 0.000 2.492 166 L HA -0.024 nan 4.340 nan 0.000 0.223 166 L C 0.959 177.837 176.870 0.013 0.000 1.132 166 L CA 0.241 55.058 54.840 -0.039 0.000 0.850 166 L CB 0.210 42.204 42.059 -0.109 0.000 0.966 166 L HN 0.037 8.242 8.230 -0.043 0.000 0.454 167 G N -0.868 107.939 108.800 0.012 0.000 2.273 167 G HA2 -0.452 nan 3.960 nan 0.000 0.280 167 G HA3 -0.452 nan 3.960 nan 0.000 0.280 167 G C -1.354 173.567 174.900 0.035 0.000 1.047 167 G CA 0.854 45.967 45.100 0.021 0.000 0.869 167 G HN -0.214 8.042 8.290 0.004 0.037 0.502 168 T N -1.613 112.967 114.554 0.044 0.000 2.956 168 T HA 0.209 nan 4.350 nan 0.000 0.312 168 T C -2.217 172.520 174.700 0.061 0.000 1.151 168 T CA -1.029 61.110 62.100 0.065 0.000 1.024 168 T CB 2.968 71.905 68.868 0.116 0.000 1.140 168 T HN -0.736 7.513 8.240 0.033 0.011 0.473 169 N N -0.181 118.555 118.700 0.059 0.000 2.422 169 N HA -0.045 nan 4.740 nan 0.000 0.181 169 N C -0.297 175.275 175.510 0.103 0.000 1.080 169 N CA 0.447 53.530 53.050 0.056 0.000 0.893 169 N CB 0.416 38.925 38.487 0.037 0.000 0.973 169 N HN 0.342 8.753 8.380 0.052 0.000 0.456 170 N N 0.745 119.532 118.700 0.145 0.000 2.819 170 N HA -0.027 nan 4.740 nan 0.000 0.284 170 N C -2.148 173.603 175.510 0.403 0.000 1.196 170 N CA 0.345 53.561 53.050 0.277 0.000 1.114 170 N CB -1.143 37.443 38.487 0.165 0.000 1.437 170 N HN -0.124 8.276 8.380 0.117 0.050 0.518 171 V N 0.686 120.730 119.914 0.217 0.000 2.925 171 V HA 0.782 nan 4.120 nan 0.000 0.311 171 V C -2.468 173.355 176.094 -0.451 0.000 1.104 171 V CA -1.197 61.054 62.300 -0.082 0.000 0.954 171 V CB 4.449 36.243 31.823 -0.048 0.000 1.022 171 V HN 0.018 8.289 8.190 0.192 0.035 0.427 172 A N 4.368 126.666 122.820 -0.870 0.000 2.455 172 A HA 0.957 nan 4.320 nan 0.000 0.300 172 A C -2.691 174.506 177.584 -0.645 0.000 1.040 172 A CA -1.267 50.142 52.037 -1.046 0.000 0.697 172 A CB 3.365 20.998 19.000 -2.278 0.000 1.265 172 A HN 0.792 8.471 8.150 -0.786 0.000 0.407 173 V N 1.916 121.653 119.914 -0.296 0.000 2.638 173 V HA 0.713 nan 4.120 nan 0.000 0.306 173 V C -2.114 174.044 176.094 0.108 0.000 1.052 173 V CA -0.867 61.403 62.300 -0.049 0.000 0.885 173 V CB 3.309 35.102 31.823 -0.051 0.000 0.999 173 V HN 0.736 8.771 8.190 -0.259 0.000 0.424 174 S N 4.383 120.206 115.700 0.206 0.000 2.557 174 S HA 0.968 nan 4.470 nan 0.000 0.291 174 S C -1.939 172.719 174.600 0.096 0.000 1.116 174 S CA -1.991 56.314 58.200 0.174 0.000 0.992 174 S CB 1.936 65.252 63.200 0.194 0.000 1.028 174 S HN 0.622 9.062 8.310 0.216 0.000 0.484 175 I N 5.902 126.513 120.570 0.069 0.000 2.533 175 I HA 0.579 nan 4.170 nan 0.000 0.290 175 I C -2.725 173.422 176.117 0.050 0.000 1.056 175 I CA -0.727 60.604 61.300 0.051 0.000 1.057 175 I CB 3.831 41.857 38.000 0.045 0.000 1.240 175 I HN 0.970 9.223 8.210 0.072 0.000 0.423 176 D N 6.721 127.145 120.400 0.041 0.000 2.492 176 D HA 0.739 nan 4.640 nan 0.000 0.248 176 D C -2.595 173.728 176.300 0.039 0.000 1.101 176 D CA -1.465 52.561 54.000 0.044 0.000 0.840 176 D CB 3.535 44.356 40.800 0.035 0.000 1.209 176 D HN 0.412 8.802 8.370 0.033 0.000 0.524 177 A N 3.695 126.547 122.820 0.054 0.000 2.587 177 A HA 0.858 nan 4.320 nan 0.000 0.293 177 A C -2.627 174.990 177.584 0.054 0.000 1.087 177 A CA -0.904 51.145 52.037 0.020 0.000 0.692 177 A CB 4.240 23.207 19.000 -0.054 0.000 1.291 177 A HN 0.857 9.057 8.150 0.083 0.000 0.407 178 V N 0.380 120.285 119.914 -0.015 0.000 2.394 178 V HA 0.340 nan 4.120 nan 0.000 0.282 178 V C -1.054 174.973 176.094 -0.111 0.000 1.031 178 V CA -0.958 61.314 62.300 -0.048 0.000 0.881 178 V CB 1.346 33.078 31.823 -0.151 0.000 0.982 178 V HN 0.564 8.630 8.190 -0.032 0.106 0.451 179 H N 6.620 125.609 119.070 -0.133 0.000 2.556 179 H HA 0.397 nan 4.556 nan 0.000 0.310 179 H C 0.684 175.928 175.328 -0.139 0.000 1.057 179 H CA -0.917 55.098 56.048 -0.055 0.000 1.264 179 H CB 1.080 30.836 29.762 -0.010 0.000 1.404 179 H HN 0.444 8.820 8.280 0.161 0.000 0.462 180 Y N 4.213 124.562 120.300 0.081 0.000 2.571 180 Y HA -0.212 nan 4.550 nan 0.000 0.294 180 Y C 1.704 177.635 175.900 0.052 0.000 1.141 180 Y CA 3.733 61.865 58.100 0.054 0.000 1.308 180 Y CB -0.528 37.949 38.460 0.029 0.000 1.002 180 Y HN 0.536 9.015 8.280 0.331 0.000 0.551 181 c N -0.008 118.704 118.600 0.188 0.000 2.413 181 c HA -0.357 nan 4.570 nan 0.000 0.277 181 c C 1.369 175.469 174.090 0.016 0.000 1.265 181 c CA 4.837 61.229 56.329 0.105 0.000 1.752 181 c CB -1.781 40.867 42.510 0.230 0.000 1.998 181 c HN 0.434 8.754 8.230 0.238 0.053 0.489 182 V N -1.016 118.922 119.914 0.039 0.000 2.575 182 V HA -0.203 nan 4.120 nan 0.000 0.242 182 V C 1.631 177.706 176.094 -0.031 0.000 1.045 182 V CA 3.770 66.065 62.300 -0.007 0.000 1.065 182 V CB -0.192 31.621 31.823 -0.017 0.000 0.717 182 V HN -0.261 7.836 8.190 0.082 0.142 0.467 183 K N -0.023 120.336 120.400 -0.068 0.000 2.021 183 K HA -0.208 nan 4.320 nan 0.000 0.205 183 K C 1.445 178.051 176.600 0.010 0.000 1.047 183 K CA 3.087 59.322 56.287 -0.086 0.000 0.943 183 K CB 0.214 32.547 32.500 -0.277 0.000 0.725 183 K HN -0.092 8.104 8.250 -0.091 0.000 0.439 184 A N -2.726 120.156 122.820 0.103 0.000 2.168 184 A HA -0.060 nan 4.320 nan 0.000 0.215 184 A C -0.600 177.026 177.584 0.068 0.000 1.152 184 A CA 1.309 53.435 52.037 0.149 0.000 0.716 184 A CB 0.524 19.678 19.000 0.258 0.000 0.794 184 A HN -0.259 7.853 8.150 0.125 0.113 0.465 185 R N -5.435 115.082 120.500 0.027 0.000 2.829 185 R HA 0.071 nan 4.340 nan 0.000 0.267 185 R C -0.795 175.486 176.300 -0.033 0.000 1.051 185 R CA -0.519 55.577 56.100 -0.008 0.000 0.927 185 R CB 1.934 32.219 30.300 -0.025 0.000 1.292 185 R HN -0.864 7.373 8.270 0.020 0.045 0.445 186 G N 1.273 110.048 108.800 -0.040 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 0.451 175.343 174.900 -0.013 0.000 1.165 186 G CA 1.089 46.170 45.100 -0.033 0.000 0.977 186 G HN 0.234 8.503 8.290 -0.035 0.000 0.546 187 I N 3.968 124.532 120.570 -0.011 0.000 2.830 187 I HA -0.203 nan 4.170 nan 0.000 0.263 187 I C -0.556 175.556 176.117 -0.008 0.000 1.230 187 I CA -0.100 61.196 61.300 -0.006 0.000 1.480 187 I CB -0.016 37.981 38.000 -0.006 0.000 1.095 187 I HN 0.046 8.247 8.210 -0.014 0.000 0.455 188 R N -1.871 118.622 120.500 -0.010 0.000 3.264 188 R HA -0.342 nan 4.340 nan 0.000 0.251 188 R C -1.247 175.044 176.300 -0.014 0.000 0.971 188 R CA 0.535 56.630 56.100 -0.008 0.000 0.658 188 R CB -2.642 27.659 30.300 0.002 0.000 1.095 188 R HN -0.470 7.752 8.270 -0.014 0.039 0.443 189 D N -0.228 120.158 120.400 -0.024 0.000 2.336 189 D HA 0.009 nan 4.640 nan 0.000 0.249 189 D C -0.447 175.829 176.300 -0.041 0.000 1.213 189 D CA 0.102 54.085 54.000 -0.027 0.000 0.870 189 D CB 0.544 41.328 40.800 -0.028 0.000 1.076 189 D HN -0.658 7.696 8.370 -0.026 0.000 0.483 190 A N 4.387 127.189 122.820 -0.031 0.000 2.206 190 A HA 0.062 nan 4.320 nan 0.000 0.211 190 A C 0.681 178.241 177.584 -0.040 0.000 1.158 190 A CA 1.541 53.557 52.037 -0.035 0.000 0.761 190 A CB 0.660 19.651 19.000 -0.014 0.000 0.801 190 A HN 0.289 8.427 8.150 -0.020 0.000 0.473 191 T N -7.183 107.350 114.554 -0.035 0.000 2.959 191 T HA 0.210 nan 4.350 nan 0.000 0.254 191 T C 0.570 175.253 174.700 -0.029 0.000 1.003 191 T CA -0.513 61.569 62.100 -0.030 0.000 0.950 191 T CB 0.730 69.586 68.868 -0.020 0.000 1.090 191 T HN -0.404 8.056 8.240 -0.031 -0.239 0.503 192 S N 4.085 119.766 115.700 -0.032 0.000 2.576 192 S HA 0.008 nan 4.470 nan 0.000 0.276 192 S C -0.710 173.878 174.600 -0.020 0.000 1.339 192 S CA 0.269 58.455 58.200 -0.024 0.000 1.039 192 S CB 0.895 64.079 63.200 -0.026 0.000 0.902 192 S HN -0.530 7.998 8.310 -0.036 -0.240 0.516 193 A N 1.972 124.792 122.820 0.000 0.000 2.515 193 A HA 0.475 nan 4.320 nan 0.000 0.298 193 A C -1.209 176.397 177.584 0.037 0.000 1.059 193 A CA -0.349 51.705 52.037 0.028 0.000 0.698 193 A CB 2.475 21.490 19.000 0.024 0.000 1.289 193 A HN 0.083 8.232 8.150 -0.001 0.000 0.404 194 T N 3.389 117.989 114.554 0.077 0.000 2.859 194 T HA 0.322 nan 4.350 nan 0.000 0.281 194 T C -1.019 173.725 174.700 0.073 0.000 1.005 194 T CA -0.483 61.652 62.100 0.058 0.000 1.025 194 T CB 1.774 70.667 68.868 0.041 0.000 0.977 194 T HN 0.456 8.778 8.240 0.136 0.000 0.458 195 T N 5.767 120.351 114.554 0.050 0.000 2.841 195 T HA 0.670 nan 4.350 nan 0.000 0.285 195 T C -1.131 173.599 174.700 0.050 0.000 0.991 195 T CA -0.373 61.757 62.100 0.050 0.000 0.966 195 T CB 1.639 70.529 68.868 0.038 0.000 0.962 195 T HN 0.268 8.530 8.240 0.036 0.000 0.438 196 T N 1.928 116.517 114.554 0.058 0.000 2.893 196 T HA 0.576 nan 4.350 nan 0.000 0.293 196 T C -2.034 172.705 174.700 0.066 0.000 1.027 196 T CA -1.452 60.681 62.100 0.056 0.000 0.988 196 T CB 2.263 71.162 68.868 0.053 0.000 1.043 196 T HN 0.639 8.916 8.240 0.062 0.000 0.461 197 T N -2.636 111.961 114.554 0.071 0.000 2.909 197 T HA 0.800 nan 4.350 nan 0.000 0.299 197 T C -1.574 173.164 174.700 0.063 0.000 1.073 197 T CA -2.288 59.869 62.100 0.096 0.000 0.999 197 T CB 2.300 71.259 68.868 0.151 0.000 1.098 197 T HN -0.067 8.210 8.240 0.063 0.000 0.477 198 S N 1.316 117.038 115.700 0.037 0.000 2.594 198 S HA 0.380 nan 4.470 nan 0.000 0.296 198 S C -1.917 172.659 174.600 -0.040 0.000 1.124 198 S CA -1.002 57.199 58.200 0.000 0.000 1.011 198 S CB 1.993 65.180 63.200 -0.021 0.000 1.016 198 S HN 1.004 9.338 8.310 0.039 0.000 0.485 199 L N 2.902 124.114 121.223 -0.018 0.000 2.365 199 L HA 0.806 nan 4.340 nan 0.000 0.273 199 L C -1.099 175.777 176.870 0.010 0.000 1.000 199 L CA -0.941 53.880 54.840 -0.031 0.000 0.819 199 L CB 2.471 44.563 42.059 0.056 0.000 1.284 199 L HN 0.402 8.637 8.230 0.009 0.000 0.418 200 G N -0.814 108.005 108.800 0.031 0.000 2.537 200 G HA2 0.486 nan 3.960 nan 0.000 0.308 200 G HA3 0.486 nan 3.960 nan 0.000 0.308 200 G C -1.292 173.692 174.900 0.140 0.000 1.237 200 G CA -1.718 43.420 45.100 0.063 0.000 0.968 200 G HN 0.370 8.659 8.290 -0.001 0.000 0.481 201 G N 1.120 109.968 108.800 0.081 0.000 2.634 201 G HA2 -0.498 nan 3.960 nan 0.000 0.309 201 G HA3 -0.498 nan 3.960 nan 0.000 0.309 201 G C 1.189 176.098 174.900 0.016 0.000 1.265 201 G CA 1.072 46.205 45.100 0.054 0.000 0.998 201 G HN 0.126 8.448 8.290 0.053 0.000 0.551 202 L N 2.352 123.533 121.223 -0.069 0.000 2.127 202 L HA -0.418 nan 4.340 nan 0.000 0.211 202 L C 2.546 179.291 176.870 -0.210 0.000 1.089 202 L CA 2.750 57.478 54.840 -0.185 0.000 0.757 202 L CB -0.134 41.734 42.059 -0.317 0.000 0.899 202 L HN 0.215 8.825 8.230 -0.062 -0.418 0.434 203 F N -3.470 116.446 119.950 -0.056 0.000 2.494 203 F HA -0.370 nan 4.527 nan 0.000 0.298 203 F C 1.321 177.096 175.800 -0.043 0.000 1.106 203 F CA 3.298 61.259 58.000 -0.065 0.000 1.452 203 F CB -0.745 38.160 39.000 -0.158 0.000 1.085 203 F HN -0.490 7.780 8.300 -0.004 0.027 0.569 204 K N -1.772 118.689 120.400 0.101 0.000 2.344 204 K HA 0.003 nan 4.320 nan 0.000 0.200 204 K C 2.031 178.635 176.600 0.006 0.000 1.132 204 K CA 1.724 58.044 56.287 0.056 0.000 0.935 204 K CB 0.926 33.456 32.500 0.050 0.000 1.089 204 K HN -0.267 7.858 8.250 0.076 0.171 0.496 205 S N 0.688 116.380 115.700 -0.013 0.000 2.329 205 S HA -0.161 nan 4.470 nan 0.000 0.215 205 S C 0.379 174.946 174.600 -0.055 0.000 1.031 205 S CA 2.900 61.081 58.200 -0.032 0.000 0.985 205 S CB 0.379 63.559 63.200 -0.034 0.000 0.917 205 S HN -0.183 8.123 8.310 -0.007 0.000 0.441 206 S N 2.739 118.390 115.700 -0.080 0.000 2.430 206 S HA -0.020 nan 4.470 nan 0.000 0.282 206 S C 0.395 174.927 174.600 -0.114 0.000 1.186 206 S CA -0.545 57.598 58.200 -0.096 0.000 1.060 206 S CB 0.125 63.251 63.200 -0.123 0.000 0.966 206 S HN -0.384 7.764 8.310 -0.093 0.107 0.501 207 Q N 9.331 129.058 119.800 -0.123 0.000 2.181 207 Q HA -0.389 nan 4.340 nan 0.000 0.205 207 Q C 1.433 177.308 176.000 -0.208 0.000 0.980 207 Q CA 3.546 59.215 55.803 -0.224 0.000 0.862 207 Q CB -0.181 28.455 28.738 -0.170 0.000 0.905 207 Q HN 0.768 8.983 8.270 -0.092 0.000 0.429 208 N N -0.954 117.694 118.700 -0.086 0.000 2.058 208 N HA -0.251 nan 4.740 nan 0.000 0.191 208 N C 1.983 177.484 175.510 -0.014 0.000 1.037 208 N CA 3.330 56.367 53.050 -0.021 0.000 0.848 208 N CB -0.250 38.223 38.487 -0.023 0.000 1.021 208 N HN -0.075 8.234 8.380 -0.079 0.023 0.422 209 T N 3.432 117.942 114.554 -0.075 0.000 2.708 209 T HA -0.299 nan 4.350 nan 0.000 0.266 209 T C 1.790 176.509 174.700 0.032 0.000 1.037 209 T CA 4.326 66.359 62.100 -0.112 0.000 1.146 209 T CB -0.451 68.221 68.868 -0.327 0.000 0.865 209 T HN -0.480 7.697 8.240 -0.105 0.000 0.435 210 R N 1.598 122.112 120.500 0.022 0.000 2.094 210 R HA -0.501 nan 4.340 nan 0.000 0.239 210 R C 1.923 178.380 176.300 0.262 0.000 1.137 210 R CA 3.835 60.029 56.100 0.157 0.000 0.943 210 R CB -0.081 30.198 30.300 -0.036 0.000 0.850 210 R HN 0.268 8.496 8.270 -0.071 0.000 0.433 211 H N -1.672 117.487 119.070 0.148 0.000 2.389 211 H HA -0.253 nan 4.556 nan 0.000 0.299 211 H C 2.719 178.116 175.328 0.114 0.000 1.081 211 H CA 2.617 58.732 56.048 0.111 0.000 1.345 211 H CB 0.035 29.835 29.762 0.063 0.000 1.393 211 H HN -0.034 8.211 8.280 -0.057 0.000 0.520 212 E N 0.177 120.525 120.200 0.247 0.000 2.085 212 E HA -0.425 nan 4.350 nan 0.000 0.194 212 E C 2.202 178.946 176.600 0.240 0.000 0.994 212 E CA 2.897 59.412 56.400 0.191 0.000 0.801 212 E CB -0.153 29.639 29.700 0.153 0.000 0.743 212 E HN -0.487 8.000 8.360 0.213 0.000 0.453 213 F N 0.926 121.003 119.950 0.211 0.000 2.060 213 F HA -0.332 nan 4.527 nan 0.000 0.295 213 F C 1.253 177.136 175.800 0.139 0.000 1.120 213 F CA 2.925 61.055 58.000 0.216 0.000 1.205 213 F CB 0.277 39.471 39.000 0.323 0.000 0.986 213 F HN -0.343 8.254 8.300 0.495 0.000 0.470 214 L N -2.547 118.668 121.223 -0.013 0.000 2.081 214 L HA -0.476 nan 4.340 nan 0.000 0.212 214 L C 2.266 179.046 176.870 -0.151 0.000 1.080 214 L CA 2.934 57.684 54.840 -0.150 0.000 0.754 214 L CB -0.557 41.569 42.059 0.113 0.000 0.893 214 L HN -0.095 8.339 8.230 0.340 0.000 0.433 215 R N -1.571 118.899 120.500 -0.051 0.000 2.120 215 R HA -0.220 nan 4.340 nan 0.000 0.234 215 R C 0.947 177.196 176.300 -0.085 0.000 1.123 215 R CA 2.347 58.415 56.100 -0.054 0.000 0.975 215 R CB 0.150 30.447 30.300 -0.006 0.000 0.866 215 R HN 0.202 8.377 8.270 0.033 0.114 0.446 216 A N -2.040 120.717 122.820 -0.105 0.000 2.072 216 A HA 0.003 nan 4.320 nan 0.000 0.216 216 A C -0.325 177.195 177.584 -0.108 0.000 1.156 216 A CA 0.883 52.879 52.037 -0.069 0.000 0.701 216 A CB 0.819 19.810 19.000 -0.014 0.000 0.816 216 A HN -0.478 7.476 8.150 -0.111 0.129 0.458 217 V N -1.408 118.329 119.914 -0.294 0.000 2.673 217 V HA -0.233 nan 4.120 nan 0.000 0.303 217 V C 0.280 176.321 176.094 -0.088 0.000 1.046 217 V CA 0.920 63.056 62.300 -0.273 0.000 1.126 217 V CB -0.892 30.679 31.823 -0.420 0.000 0.934 217 V HN -0.587 7.218 8.190 -0.394 0.149 0.487 218 R N 5.916 126.413 120.500 -0.004 0.000 1.008 218 R HA -0.364 nan 4.340 nan 0.000 0.429 218 R C -1.934 174.459 176.300 0.155 0.000 1.364 218 R CA 0.401 56.532 56.100 0.051 0.000 1.225 218 R CB 0.042 30.338 30.300 -0.007 0.000 3.501 218 R HN 0.479 8.729 8.270 -0.033 0.000 0.510 219 H N 1.757 120.723 119.070 -0.172 0.000 3.766 219 H HA 0.314 nan 4.556 nan 0.000 0.346 219 H C -1.403 173.753 175.328 -0.287 0.000 1.689 219 H CA -1.388 54.488 56.048 -0.286 0.000 1.205 219 H CB 3.393 33.066 29.762 -0.148 0.000 1.575 219 H HN 0.334 8.677 8.280 0.106 0.000 0.704 220 H N -0.201 118.941 119.070 0.120 0.000 2.637 220 H HA 0.195 nan 4.556 nan 0.000 0.363 220 H C -0.907 174.455 175.328 0.056 0.000 1.131 220 H CA -0.798 55.283 56.048 0.055 0.000 1.183 220 H CB 2.369 32.142 29.762 0.018 0.000 1.637 220 H HN 0.081 8.410 8.280 0.081 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 53.108 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