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 1a9c_1_G DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS 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 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.700 31.700 0.000 0.000 0.726 2 S N -1.281 114.422 115.700 0.006 0.000 6.311 2 S HA 0.074 nan 4.470 nan 0.000 0.100 2 S C -1.388 173.221 174.600 0.014 0.000 1.196 2 S CA 0.067 58.275 58.200 0.012 0.000 1.375 2 S CB 0.592 63.798 63.200 0.010 0.000 1.972 2 S HN -0.397 7.914 8.310 0.003 0.000 0.578 3 L N 3.176 124.401 121.223 0.003 0.000 2.350 3 L HA 0.176 nan 4.340 nan 0.000 0.275 3 L C -0.285 176.575 176.870 -0.017 0.000 1.099 3 L CA -0.233 54.605 54.840 -0.004 0.000 0.808 3 L CB 0.844 42.882 42.059 -0.036 0.000 1.149 3 L HN -0.184 8.044 8.230 -0.004 0.000 0.442 4 S N 3.482 119.173 115.700 -0.014 0.000 2.600 4 S HA 0.059 nan 4.470 nan 0.000 0.265 4 S C 0.794 175.363 174.600 -0.052 0.000 1.325 4 S CA -0.410 57.781 58.200 -0.014 0.000 1.002 4 S CB 1.132 64.345 63.200 0.021 0.000 0.921 4 S HN 0.135 8.446 8.310 0.001 0.000 0.554 5 K N 2.689 123.066 120.400 -0.038 0.000 2.074 5 K HA -0.410 nan 4.320 nan 0.000 0.209 5 K C 2.291 178.840 176.600 -0.085 0.000 1.048 5 K CA 3.785 60.041 56.287 -0.051 0.000 0.926 5 K CB -0.375 32.108 32.500 -0.028 0.000 0.713 5 K HN 0.600 8.838 8.250 -0.019 0.000 0.444 6 E N -1.243 118.912 120.200 -0.075 0.000 2.038 6 E HA -0.295 nan 4.350 nan 0.000 0.195 6 E C 2.000 178.372 176.600 -0.379 0.000 1.000 6 E CA 3.098 59.428 56.400 -0.115 0.000 0.803 6 E CB -0.882 28.841 29.700 0.039 0.000 0.750 6 E HN 0.166 8.497 8.360 -0.034 0.008 0.448 7 A N -0.897 121.629 122.820 -0.490 0.000 1.892 7 A HA -0.335 nan 4.320 nan 0.000 0.218 7 A C 2.078 179.383 177.584 -0.466 0.000 1.188 7 A CA 3.037 54.633 52.037 -0.735 0.000 0.631 7 A CB -0.958 17.860 19.000 -0.303 0.000 0.822 7 A HN -0.447 7.543 8.150 -0.266 0.000 0.447 8 A N -1.534 121.122 122.820 -0.274 0.000 1.883 8 A HA -0.336 nan 4.320 nan 0.000 0.217 8 A C 2.070 179.548 177.584 -0.177 0.000 1.186 8 A CA 3.062 54.983 52.037 -0.192 0.000 0.624 8 A CB -0.827 18.104 19.000 -0.116 0.000 0.822 8 A HN -0.107 7.913 8.150 -0.216 0.000 0.444 9 L N -1.780 119.345 121.223 -0.165 0.000 1.989 9 L HA -0.495 nan 4.340 nan 0.000 0.211 9 L C 2.324 179.121 176.870 -0.121 0.000 1.071 9 L CA 3.384 58.151 54.840 -0.123 0.000 0.749 9 L CB -0.383 41.621 42.059 -0.091 0.000 0.890 9 L HN 0.048 8.179 8.230 -0.165 0.000 0.431 10 V N -1.086 118.737 119.914 -0.152 0.000 2.287 10 V HA -0.549 nan 4.120 nan 0.000 0.248 10 V C 1.964 178.061 176.094 0.004 0.000 1.053 10 V CA 4.661 66.941 62.300 -0.034 0.000 1.027 10 V CB -1.066 30.745 31.823 -0.019 0.000 0.646 10 V HN 0.339 8.384 8.190 -0.241 0.000 0.447 11 H N -0.292 118.604 119.070 -0.291 0.000 2.319 11 H HA -0.454 nan 4.556 nan 0.000 0.299 11 H C 1.900 177.116 175.328 -0.187 0.000 1.092 11 H CA 3.857 59.658 56.048 -0.412 0.000 1.302 11 H CB -0.136 29.059 29.762 -0.944 0.000 1.373 11 H HN 0.120 8.239 8.280 -0.268 0.000 0.497 12 E N -0.976 119.012 120.200 -0.354 0.000 2.058 12 E HA -0.478 nan 4.350 nan 0.000 0.194 12 E C 2.309 178.782 176.600 -0.211 0.000 0.997 12 E CA 2.995 59.203 56.400 -0.321 0.000 0.801 12 E CB -0.165 29.428 29.700 -0.180 0.000 0.746 12 E HN -0.066 8.161 8.360 -0.221 0.000 0.450 13 A N -0.017 122.725 122.820 -0.130 0.000 1.883 13 A HA -0.283 nan 4.320 nan 0.000 0.217 13 A C 2.169 179.712 177.584 -0.067 0.000 1.186 13 A CA 3.230 55.222 52.037 -0.075 0.000 0.624 13 A CB -0.787 18.190 19.000 -0.038 0.000 0.822 13 A HN 0.035 8.114 8.150 -0.118 0.000 0.444 14 L N -2.235 118.960 121.223 -0.047 0.000 1.989 14 L HA -0.468 nan 4.340 nan 0.000 0.211 14 L C 2.418 179.257 176.870 -0.052 0.000 1.071 14 L CA 3.263 58.097 54.840 -0.009 0.000 0.749 14 L CB -0.459 41.667 42.059 0.111 0.000 0.890 14 L HN -0.047 8.163 8.230 -0.033 0.000 0.431 15 V N -1.252 118.574 119.914 -0.147 0.000 2.332 15 V HA -0.465 nan 4.120 nan 0.000 0.248 15 V C 2.417 178.453 176.094 -0.097 0.000 1.055 15 V CA 3.631 65.841 62.300 -0.149 0.000 1.038 15 V CB -1.224 30.427 31.823 -0.287 0.000 0.651 15 V HN -0.003 8.039 8.190 -0.246 0.000 0.450 16 A N 0.127 122.885 122.820 -0.103 0.000 1.883 16 A HA -0.257 nan 4.320 nan 0.000 0.217 16 A C 1.596 179.153 177.584 -0.046 0.000 1.186 16 A CA 2.867 54.862 52.037 -0.069 0.000 0.624 16 A CB -0.268 18.691 19.000 -0.068 0.000 0.822 16 A HN 0.341 8.412 8.150 -0.132 0.000 0.444 17 R N -3.176 117.300 120.500 -0.041 0.000 2.276 17 R HA 0.035 nan 4.340 nan 0.000 0.203 17 R C 0.036 176.325 176.300 -0.019 0.000 1.017 17 R CA -0.569 55.515 56.100 -0.026 0.000 1.010 17 R CB -0.055 30.230 30.300 -0.024 0.000 0.900 17 R HN -0.076 8.165 8.270 -0.048 0.000 0.469 18 G N -3.063 105.725 108.800 -0.020 0.000 2.160 18 G HA2 -0.313 nan 3.960 nan 0.000 0.244 18 G HA3 -0.313 nan 3.960 nan 0.000 0.244 18 G C -0.017 174.886 174.900 0.004 0.000 1.022 18 G CA 0.486 45.581 45.100 -0.009 0.000 0.741 18 G HN -0.626 7.453 8.290 -0.032 0.192 0.508 19 L N -1.745 119.482 121.223 0.007 0.000 2.700 19 L HA 0.194 nan 4.340 nan 0.000 0.234 19 L C -0.712 176.191 176.870 0.055 0.000 1.156 19 L CA -0.870 53.980 54.840 0.018 0.000 0.946 19 L CB 0.213 42.269 42.059 -0.004 0.000 1.216 19 L HN -0.236 7.966 8.230 -0.002 0.027 0.493 20 E N -2.158 118.088 120.200 0.077 0.000 2.373 20 E HA -0.026 nan 4.350 nan 0.000 0.263 20 E C -0.075 176.599 176.600 0.124 0.000 1.073 20 E CA -0.207 56.284 56.400 0.152 0.000 0.894 20 E CB 1.069 30.875 29.700 0.178 0.000 1.008 20 E HN -0.527 7.797 8.360 0.048 0.065 0.420 21 T N 5.148 119.792 114.554 0.149 0.000 2.901 21 T HA 0.176 nan 4.350 nan 0.000 0.301 21 T C -1.862 172.876 174.700 0.062 0.000 1.012 21 T CA -0.697 61.452 62.100 0.081 0.000 1.135 21 T CB -0.313 68.589 68.868 0.056 0.000 0.936 21 T HN 0.249 8.618 8.240 0.216 0.000 0.539 22 P HA -0.102 nan 4.420 nan 0.000 0.254 22 P C -1.443 175.862 177.300 0.007 0.000 1.186 22 P CA 0.521 63.628 63.100 0.013 0.000 0.868 22 P CB -0.235 31.458 31.700 -0.012 0.000 0.856 23 L N 2.822 124.063 121.223 0.030 0.000 2.381 23 L HA 0.313 nan 4.340 nan 0.000 0.268 23 L C -0.337 176.547 176.870 0.022 0.000 0.997 23 L CA -0.628 54.227 54.840 0.025 0.000 0.818 23 L CB 2.508 44.599 42.059 0.054 0.000 1.310 23 L HN -0.010 8.249 8.230 0.049 0.000 0.416 24 R N 3.293 123.796 120.500 0.006 0.000 2.460 24 R HA 0.432 nan 4.340 nan 0.000 0.303 24 R C -1.917 174.383 176.300 -0.000 0.000 0.968 24 R CA -2.660 53.438 56.100 -0.002 0.000 0.889 24 R CB 0.370 30.660 30.300 -0.017 0.000 1.123 24 R HN 0.226 8.495 8.270 -0.002 0.000 0.455 25 P HA 0.046 nan 4.420 nan 0.000 0.266 25 P C -1.790 175.499 177.300 -0.018 0.000 1.193 25 P CA -1.153 61.946 63.100 -0.001 0.000 0.770 25 P CB -0.076 31.622 31.700 -0.004 0.000 0.836 26 P HA -0.123 nan 4.420 nan 0.000 0.243 26 P C -0.055 177.217 177.300 -0.047 0.000 1.134 26 P CA 0.330 63.426 63.100 -0.008 0.000 1.109 26 P CB -0.493 31.216 31.700 0.014 0.000 1.140 27 V N 4.441 124.299 119.914 -0.093 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.535 176.346 176.094 -0.471 0.000 1.086 27 V CA 2.000 64.146 62.300 -0.257 0.000 1.078 27 V CB -0.421 31.273 31.823 -0.215 0.000 0.668 27 V HN 0.708 8.863 8.190 -0.059 0.000 0.452 28 H N -5.057 114.025 119.070 0.021 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.323 174.018 175.328 0.021 0.000 1.235 28 H CA -1.403 54.657 56.048 0.020 0.000 1.146 28 H CB 2.452 32.226 29.762 0.020 0.000 1.859 28 H HN -0.584 7.681 8.280 0.008 0.019 0.548 29 E N 2.740 123.037 120.200 0.162 0.000 1.800 29 E HA -0.122 nan 4.350 nan 0.000 0.262 29 E C -0.851 175.797 176.600 0.080 0.000 1.219 29 E CA 0.369 56.824 56.400 0.091 0.000 1.051 29 E CB -0.994 28.746 29.700 0.066 0.000 1.074 29 E HN 0.314 8.786 8.360 0.185 0.000 0.433 30 M N 3.621 123.270 119.600 0.081 0.000 2.363 30 M HA 0.070 nan 4.480 nan 0.000 0.343 30 M C -0.451 175.880 176.300 0.052 0.000 1.165 30 M CA -0.636 54.704 55.300 0.067 0.000 1.046 30 M CB 1.666 34.314 32.600 0.080 0.000 1.648 30 M HN -0.262 8.059 8.290 0.083 0.019 0.452 31 D N 3.102 123.527 120.400 0.042 0.000 2.372 31 D HA 0.077 nan 4.640 nan 0.000 0.243 31 D C 0.436 176.761 176.300 0.042 0.000 1.121 31 D CA 0.454 54.475 54.000 0.036 0.000 0.898 31 D CB 0.962 41.778 40.800 0.026 0.000 1.202 31 D HN -0.060 8.333 8.370 0.039 0.000 0.428 32 N N 1.897 120.622 118.700 0.041 0.000 2.289 32 N HA -0.374 nan 4.740 nan 0.000 0.184 32 N C 1.859 177.396 175.510 0.045 0.000 1.016 32 N CA 3.336 56.415 53.050 0.049 0.000 0.872 32 N CB -0.185 38.330 38.487 0.047 0.000 0.973 32 N HN 0.568 8.971 8.380 0.037 0.000 0.433 33 E N -1.883 118.336 120.200 0.032 0.000 2.058 33 E HA -0.313 nan 4.350 nan 0.000 0.194 33 E C 2.237 178.853 176.600 0.027 0.000 0.997 33 E CA 4.145 60.559 56.400 0.024 0.000 0.801 33 E CB -0.431 29.277 29.700 0.013 0.000 0.746 33 E HN 0.611 8.967 8.360 0.029 0.022 0.450 34 T N -3.059 111.513 114.554 0.030 0.000 2.821 34 T HA -0.143 nan 4.350 nan 0.000 0.267 34 T C 2.210 176.937 174.700 0.045 0.000 1.046 34 T CA 3.292 65.410 62.100 0.031 0.000 1.139 34 T CB -0.811 68.074 68.868 0.029 0.000 0.871 34 T HN -0.657 7.514 8.240 0.030 0.087 0.454 35 R N 1.715 122.251 120.500 0.060 0.000 2.073 35 R HA -0.375 nan 4.340 nan 0.000 0.234 35 R C 2.190 178.542 176.300 0.087 0.000 1.134 35 R CA 3.826 59.975 56.100 0.081 0.000 0.952 35 R CB -0.196 30.157 30.300 0.089 0.000 0.850 35 R HN -0.026 8.278 8.270 0.056 0.000 0.433 36 K N -0.454 119.990 120.400 0.074 0.000 2.009 36 K HA -0.381 nan 4.320 nan 0.000 0.210 36 K C 2.445 179.081 176.600 0.060 0.000 1.049 36 K CA 3.477 59.807 56.287 0.071 0.000 0.929 36 K CB -0.253 32.280 32.500 0.055 0.000 0.714 36 K HN 0.297 8.479 8.250 0.066 0.108 0.440 37 S N 0.039 115.766 115.700 0.044 0.000 2.370 37 S HA -0.344 nan 4.470 nan 0.000 0.226 37 S C 2.321 176.929 174.600 0.013 0.000 1.033 37 S CA 3.233 61.453 58.200 0.034 0.000 1.011 37 S CB -0.347 62.863 63.200 0.016 0.000 0.852 37 S HN -0.179 8.154 8.310 0.038 0.000 0.457 38 L N 1.937 123.169 121.223 0.015 0.000 2.056 38 L HA -0.319 nan 4.340 nan 0.000 0.207 38 L C 2.209 179.078 176.870 -0.001 0.000 1.078 38 L CA 2.974 57.800 54.840 -0.022 0.000 0.749 38 L CB -0.368 41.715 42.059 0.040 0.000 0.901 38 L HN -0.139 8.110 8.230 0.034 0.001 0.433 39 I N -0.931 119.702 120.570 0.105 0.000 2.226 39 I HA -0.606 nan 4.170 nan 0.000 0.245 39 I C 1.732 177.896 176.117 0.078 0.000 1.100 39 I CA 4.093 65.490 61.300 0.163 0.000 1.374 39 I CB -0.489 37.610 38.000 0.165 0.000 1.057 39 I HN 0.242 8.513 8.210 0.101 0.000 0.413 40 A N -0.974 121.864 122.820 0.030 0.000 1.908 40 A HA -0.303 nan 4.320 nan 0.000 0.218 40 A C 2.008 179.573 177.584 -0.031 0.000 1.181 40 A CA 3.515 55.551 52.037 -0.001 0.000 0.627 40 A CB -1.076 17.966 19.000 0.071 0.000 0.818 40 A HN 0.652 8.722 8.150 0.044 0.106 0.445 41 G N -1.692 107.070 108.800 -0.063 0.000 2.459 41 G HA2 -0.404 nan 3.960 nan 0.000 0.217 41 G HA3 -0.404 nan 3.960 nan 0.000 0.217 41 G C 1.428 176.255 174.900 -0.121 0.000 1.183 41 G CA 2.319 47.342 45.100 -0.129 0.000 0.776 41 G HN 0.121 8.310 8.290 -0.054 0.069 0.552 42 H N 2.454 121.531 119.070 0.012 0.000 2.387 42 H HA -0.158 nan 4.556 nan 0.000 0.299 42 H C 2.630 177.957 175.328 -0.001 0.000 1.090 42 H CA 3.179 59.234 56.048 0.012 0.000 1.332 42 H CB -0.224 29.556 29.762 0.029 0.000 1.386 42 H HN -0.306 7.841 8.280 -0.221 0.000 0.516 43 M N -1.086 118.570 119.600 0.093 0.000 2.117 43 M HA -0.270 nan 4.480 nan 0.000 0.262 43 M C 2.406 178.701 176.300 -0.007 0.000 1.065 43 M CA 1.946 57.260 55.300 0.023 0.000 1.114 43 M CB -1.567 31.008 32.600 -0.043 0.000 1.361 43 M HN 0.270 8.537 8.290 0.086 0.074 0.408 44 T N 3.024 117.559 114.554 -0.031 0.000 2.684 44 T HA -0.395 nan 4.350 nan 0.000 0.267 44 T C 2.208 176.900 174.700 -0.013 0.000 1.036 44 T CA 5.288 67.362 62.100 -0.045 0.000 1.148 44 T CB -0.784 68.052 68.868 -0.055 0.000 0.863 44 T HN 0.420 8.565 8.240 -0.037 0.073 0.436 45 E N 1.196 121.402 120.200 0.011 0.000 2.038 45 E HA -0.347 nan 4.350 nan 0.000 0.195 45 E C 2.269 178.886 176.600 0.028 0.000 1.000 45 E CA 3.038 59.456 56.400 0.029 0.000 0.803 45 E CB -0.601 29.139 29.700 0.066 0.000 0.750 45 E HN -0.415 7.952 8.360 0.013 0.000 0.448 46 I N 0.128 120.721 120.570 0.038 0.000 2.151 46 I HA -0.579 nan 4.170 nan 0.000 0.243 46 I C 2.334 178.460 176.117 0.015 0.000 1.080 46 I CA 3.840 65.158 61.300 0.030 0.000 1.339 46 I CB -0.171 37.852 38.000 0.038 0.000 1.039 46 I HN 0.090 8.333 8.210 0.056 0.000 0.409 47 M N -2.036 117.566 119.600 0.004 0.000 2.159 47 M HA -0.525 nan 4.480 nan 0.000 0.263 47 M C 2.349 178.646 176.300 -0.005 0.000 1.063 47 M CA 4.163 59.459 55.300 -0.006 0.000 1.110 47 M CB -0.335 32.250 32.600 -0.024 0.000 1.374 47 M HN 0.120 8.411 8.290 0.001 0.000 0.411 48 Q N -0.512 119.286 119.800 -0.004 0.000 2.119 48 Q HA -0.251 nan 4.340 nan 0.000 0.201 48 Q C 3.251 179.253 176.000 0.003 0.000 0.972 48 Q CA 2.984 58.785 55.803 -0.002 0.000 0.847 48 Q CB -0.035 28.702 28.738 -0.002 0.000 0.903 48 Q HN -0.098 8.093 8.270 -0.004 0.076 0.433 49 L N -0.488 120.740 121.223 0.008 0.000 2.265 49 L HA -0.286 nan 4.340 nan 0.000 0.215 49 L C 1.430 178.305 176.870 0.008 0.000 1.117 49 L CA 2.797 57.643 54.840 0.010 0.000 0.782 49 L CB -0.152 41.915 42.059 0.013 0.000 0.914 49 L HN 0.180 8.340 8.230 0.010 0.076 0.441 50 L N -4.717 116.510 121.223 0.007 0.000 2.592 50 L HA -0.009 nan 4.340 nan 0.000 0.227 50 L C -0.155 176.717 176.870 0.004 0.000 1.127 50 L CA 0.042 54.886 54.840 0.007 0.000 0.884 50 L CB 0.181 42.245 42.059 0.009 0.000 1.065 50 L HN -0.579 7.496 8.230 0.007 0.159 0.457 51 N N -3.764 114.938 118.700 0.002 0.000 2.818 51 N HA -0.327 nan 4.740 nan 0.000 0.250 51 N C -0.584 174.925 175.510 -0.002 0.000 1.108 51 N CA 1.140 54.191 53.050 0.001 0.000 0.745 51 N CB -1.779 36.709 38.487 0.002 0.000 1.104 51 N HN -0.050 8.120 8.380 0.003 0.212 0.557 52 L N -0.220 121.000 121.223 -0.004 0.000 2.380 52 L HA 0.027 nan 4.340 nan 0.000 0.273 52 L C 0.135 176.999 176.870 -0.010 0.000 1.138 52 L CA -0.052 54.783 54.840 -0.008 0.000 0.832 52 L CB 0.448 42.500 42.059 -0.011 0.000 1.124 52 L HN -0.579 7.623 8.230 -0.004 0.026 0.454 53 D N 4.035 124.429 120.400 -0.010 0.000 2.455 53 D HA -0.015 nan 4.640 nan 0.000 0.234 53 D C 0.784 177.075 176.300 -0.014 0.000 1.224 53 D CA -0.794 53.200 54.000 -0.010 0.000 0.999 53 D CB -0.663 40.133 40.800 -0.007 0.000 1.072 53 D HN 0.305 8.670 8.370 -0.008 0.000 0.514 54 L N 4.353 125.564 121.223 -0.019 0.000 2.642 54 L HA -0.209 nan 4.340 nan 0.000 0.236 54 L C 0.438 177.296 176.870 -0.020 0.000 1.169 54 L CA 1.528 56.352 54.840 -0.027 0.000 0.851 54 L CB -0.721 41.316 42.059 -0.036 0.000 0.968 54 L HN -0.132 8.065 8.230 -0.017 0.023 0.453 55 A N -2.249 120.564 122.820 -0.012 0.000 2.169 55 A HA -0.031 nan 4.320 nan 0.000 0.212 55 A C 0.163 177.743 177.584 -0.005 0.000 1.153 55 A CA -0.130 51.903 52.037 -0.006 0.000 0.756 55 A CB 0.508 19.505 19.000 -0.004 0.000 0.813 55 A HN -0.587 7.697 8.150 -0.011 -0.141 0.471 56 D N 0.114 120.509 120.400 -0.008 0.000 2.425 56 D HA -0.136 nan 4.640 nan 0.000 0.247 56 D C 1.114 177.411 176.300 -0.006 0.000 1.147 56 D CA 0.680 54.675 54.000 -0.007 0.000 0.879 56 D CB 1.559 42.354 40.800 -0.009 0.000 1.179 56 D HN -0.580 7.631 8.370 -0.011 0.153 0.456 57 D N 5.975 126.373 120.400 -0.003 0.000 2.170 57 D HA -0.405 nan 4.640 nan 0.000 0.193 57 D C 1.184 177.484 176.300 -0.001 0.000 1.004 57 D CA 3.312 57.312 54.000 0.001 0.000 0.860 57 D CB -0.389 40.412 40.800 0.001 0.000 0.931 57 D HN 0.476 8.845 8.370 -0.002 0.000 0.448 58 S N -0.149 115.548 115.700 -0.005 0.000 2.325 58 S HA -0.128 nan 4.470 nan 0.000 0.214 58 S C 2.205 176.796 174.600 -0.016 0.000 1.031 58 S CA 2.345 60.540 58.200 -0.008 0.000 0.972 58 S CB 0.411 63.605 63.200 -0.009 0.000 0.908 58 S HN -0.758 7.697 8.310 -0.006 -0.148 0.453 59 L N 1.843 123.054 121.223 -0.021 0.000 2.129 59 L HA -0.384 nan 4.340 nan 0.000 0.212 59 L C 2.527 179.366 176.870 -0.051 0.000 1.087 59 L CA 2.514 57.334 54.840 -0.034 0.000 0.757 59 L CB -0.286 41.755 42.059 -0.029 0.000 0.896 59 L HN -0.630 7.824 8.230 -0.016 -0.234 0.434 60 M N -0.445 119.133 119.600 -0.037 0.000 2.108 60 M HA -0.463 nan 4.480 nan 0.000 0.257 60 M C 1.197 177.451 176.300 -0.077 0.000 1.071 60 M CA 3.441 58.718 55.300 -0.039 0.000 1.093 60 M CB 0.033 32.633 32.600 0.000 0.000 1.345 60 M HN 0.100 8.355 8.290 -0.022 0.022 0.403 61 E N -5.210 114.968 120.200 -0.036 0.000 2.474 61 E HA 0.139 nan 4.350 nan 0.000 0.195 61 E C 1.099 177.635 176.600 -0.106 0.000 1.039 61 E CA 0.304 56.701 56.400 -0.005 0.000 0.881 61 E CB 0.359 30.143 29.700 0.139 0.000 0.970 61 E HN -0.585 7.748 8.360 -0.017 0.017 0.486 62 T N 3.419 117.898 114.554 -0.125 0.000 2.684 62 T HA -0.127 nan 4.350 nan 0.000 0.267 62 T C -0.748 173.855 174.700 -0.163 0.000 1.036 62 T CA 6.841 68.873 62.100 -0.113 0.000 1.148 62 T CB -2.282 66.534 68.868 -0.087 0.000 0.863 62 T HN -0.203 7.806 8.240 -0.110 0.165 0.436 63 P HA -0.203 nan 4.420 nan 0.000 0.216 63 P C 1.749 178.941 177.300 -0.180 0.000 1.150 63 P CA 3.534 66.492 63.100 -0.238 0.000 0.837 63 P CB -0.273 31.252 31.700 -0.291 0.000 0.786 64 H N -1.707 117.331 119.070 -0.054 0.000 2.299 64 H HA -0.248 nan 4.556 nan 0.000 0.302 64 H C 2.579 177.869 175.328 -0.062 0.000 1.078 64 H CA 3.572 59.591 56.048 -0.048 0.000 1.323 64 H CB -0.222 29.520 29.762 -0.035 0.000 1.381 64 H HN -0.677 7.246 8.280 -0.562 0.020 0.498 65 R N -0.527 119.999 120.500 0.045 0.000 2.103 65 R HA -0.414 nan 4.340 nan 0.000 0.242 65 R C 2.640 178.896 176.300 -0.073 0.000 1.142 65 R CA 3.704 59.797 56.100 -0.011 0.000 0.960 65 R CB -0.239 30.048 30.300 -0.022 0.000 0.858 65 R HN -0.049 8.245 8.270 0.040 0.000 0.439 66 I N -0.971 119.514 120.570 -0.142 0.000 2.252 66 I HA -0.473 nan 4.170 nan 0.000 0.245 66 I C 1.426 177.318 176.117 -0.375 0.000 1.102 66 I CA 3.685 64.803 61.300 -0.303 0.000 1.385 66 I CB -0.386 37.397 38.000 -0.362 0.000 1.064 66 I HN 0.338 8.472 8.210 -0.126 0.000 0.414 67 A N -0.433 122.265 122.820 -0.204 0.000 1.883 67 A HA -0.398 nan 4.320 nan 0.000 0.217 67 A C 1.551 179.135 177.584 0.000 0.000 1.186 67 A CA 3.531 55.517 52.037 -0.085 0.000 0.624 67 A CB -1.069 17.932 19.000 0.002 0.000 0.822 67 A HN -0.085 7.978 8.150 -0.145 0.000 0.444 68 K N -1.132 119.268 120.400 -0.001 0.000 2.057 68 K HA -0.346 nan 4.320 nan 0.000 0.207 68 K C 1.979 178.592 176.600 0.021 0.000 1.049 68 K CA 3.018 59.316 56.287 0.019 0.000 0.931 68 K CB -0.031 32.475 32.500 0.010 0.000 0.714 68 K HN -0.209 8.036 8.250 -0.009 0.000 0.440 69 M N 0.109 119.703 119.600 -0.009 0.000 2.065 69 M HA -0.471 nan 4.480 nan 0.000 0.259 69 M C 2.348 178.690 176.300 0.069 0.000 1.069 69 M CA 3.813 59.112 55.300 -0.002 0.000 1.110 69 M CB 0.042 32.624 32.600 -0.030 0.000 1.328 69 M HN -0.111 8.153 8.290 -0.043 0.000 0.405 70 Y N -2.792 117.460 120.300 -0.080 0.000 2.097 70 Y HA -0.393 nan 4.550 nan 0.000 0.282 70 Y C 2.885 178.844 175.900 0.097 0.000 1.152 70 Y CA 1.621 59.709 58.100 -0.019 0.000 1.136 70 Y CB -1.115 37.489 38.460 0.240 0.000 0.975 70 Y HN -0.038 8.324 8.280 0.138 0.000 0.498 71 V N -0.950 119.129 119.914 0.276 0.000 2.270 71 V HA -0.383 nan 4.120 nan 0.000 0.245 71 V C 1.631 177.784 176.094 0.099 0.000 1.043 71 V CA 3.341 65.748 62.300 0.179 0.000 1.014 71 V CB -0.662 31.245 31.823 0.139 0.000 0.645 71 V HN -0.228 8.118 8.190 0.260 0.000 0.447 72 D N -3.095 117.343 120.400 0.063 0.000 2.183 72 D HA 0.045 nan 4.640 nan 0.000 0.205 72 D C 0.843 177.142 176.300 -0.001 0.000 0.962 72 D CA 2.103 56.120 54.000 0.028 0.000 0.849 72 D CB 0.449 41.260 40.800 0.018 0.000 0.978 72 D HN 0.123 8.428 8.370 0.068 0.106 0.488 73 E N -0.749 119.437 120.200 -0.023 0.000 2.611 73 E HA 0.107 nan 4.350 nan 0.000 0.284 73 E C 2.119 178.639 176.600 -0.134 0.000 0.800 73 E CA 0.774 57.132 56.400 -0.069 0.000 1.264 73 E CB 1.019 30.675 29.700 -0.073 0.000 1.735 73 E HN -0.532 7.727 8.360 -0.007 0.097 0.526 74 I N -3.442 116.980 120.570 -0.247 0.000 2.502 74 I HA -0.337 nan 4.170 nan 0.000 0.258 74 I C 0.080 175.917 176.117 -0.467 0.000 1.172 74 I CA 2.910 63.950 61.300 -0.434 0.000 1.430 74 I CB 0.095 37.701 38.000 -0.657 0.000 1.086 74 I HN -0.475 7.601 8.210 -0.223 0.000 0.440 75 F N -4.418 115.445 119.950 -0.145 0.000 2.698 75 F HA 0.398 nan 4.527 nan 0.000 0.304 75 F C 1.105 176.800 175.800 -0.175 0.000 1.108 75 F CA -2.788 55.093 58.000 -0.198 0.000 1.263 75 F CB 0.348 39.221 39.000 -0.212 0.000 1.013 75 F HN -0.756 7.404 8.300 -0.179 0.033 0.532 76 S N 2.827 118.518 115.700 -0.014 0.000 2.442 76 S HA -0.262 nan 4.470 nan 0.000 0.236 76 S C 2.588 177.093 174.600 -0.159 0.000 1.007 76 S CA 3.725 61.900 58.200 -0.042 0.000 0.965 76 S CB -0.573 62.611 63.200 -0.027 0.000 0.773 76 S HN 0.168 8.390 8.310 -0.051 0.057 0.504 77 G N 2.045 110.635 108.800 -0.351 0.000 2.498 77 G HA2 -0.210 nan 3.960 nan 0.000 0.219 77 G HA3 -0.210 nan 3.960 nan 0.000 0.219 77 G C 0.184 174.574 174.900 -0.850 0.000 1.119 77 G CA 1.567 46.101 45.100 -0.943 0.000 0.766 77 G HN 0.205 8.298 8.290 -0.261 0.040 0.552 78 L N -2.196 118.801 121.223 -0.377 0.000 2.376 78 L HA -0.218 nan 4.340 nan 0.000 0.219 78 L C -0.099 176.685 176.870 -0.145 0.000 1.133 78 L CA 1.016 55.713 54.840 -0.239 0.000 0.816 78 L CB -0.018 41.968 42.059 -0.123 0.000 0.933 78 L HN -0.572 7.358 8.230 -0.241 0.155 0.449 79 D N -1.612 118.733 120.400 -0.092 0.000 2.392 79 D HA 0.144 nan 4.640 nan 0.000 0.228 79 D C -0.105 176.276 176.300 0.134 0.000 1.074 79 D CA -1.756 52.268 54.000 0.041 0.000 0.838 79 D CB 0.651 41.486 40.800 0.057 0.000 1.067 79 D HN -0.613 7.534 8.370 -0.120 0.152 0.511 80 Y N 5.331 125.730 120.300 0.164 0.000 2.716 80 Y HA -0.328 nan 4.550 nan 0.000 0.302 80 Y C 0.964 176.920 175.900 0.092 0.000 1.160 80 Y CA 2.128 60.336 58.100 0.180 0.000 1.362 80 Y CB -0.599 37.859 38.460 -0.005 0.000 0.988 80 Y HN 0.568 9.059 8.280 0.352 0.000 0.546 81 A N -0.059 122.876 122.820 0.191 0.000 2.119 81 A HA -0.178 nan 4.320 nan 0.000 0.217 81 A C 0.874 178.521 177.584 0.106 0.000 1.153 81 A CA 2.227 54.334 52.037 0.118 0.000 0.692 81 A CB -0.776 18.274 19.000 0.084 0.000 0.799 81 A HN -0.198 8.272 8.150 0.179 -0.212 0.458 82 N N -2.573 116.214 118.700 0.145 0.000 2.270 82 N HA 0.039 nan 4.740 nan 0.000 0.198 82 N C -0.873 174.646 175.510 0.015 0.000 1.117 82 N CA -0.361 52.764 53.050 0.125 0.000 0.845 82 N CB 0.925 39.524 38.487 0.187 0.000 0.980 82 N HN -0.283 8.060 8.380 0.199 0.157 0.486 83 F N 2.277 122.023 119.950 -0.340 0.000 2.529 83 F HA 0.035 nan 4.527 nan 0.000 0.365 83 F C -1.230 174.332 175.800 -0.396 0.000 1.102 83 F CA -2.087 55.421 58.000 -0.819 0.000 1.271 83 F CB 1.006 39.630 39.000 -0.627 0.000 1.120 83 F HN -0.739 7.434 8.300 0.097 0.186 0.579 84 P HA 0.055 nan 4.420 nan 0.000 0.272 84 P C -2.245 174.945 177.300 -0.184 0.000 1.230 84 P CA -0.518 62.336 63.100 -0.410 0.000 0.788 84 P CB 0.986 32.401 31.700 -0.475 0.000 0.949 85 K N -0.170 120.177 120.400 -0.088 0.000 2.316 85 K HA 0.020 nan 4.320 nan 0.000 0.289 85 K C -0.635 175.951 176.600 -0.022 0.000 1.070 85 K CA -0.272 56.006 56.287 -0.015 0.000 0.928 85 K CB 0.351 32.843 32.500 -0.013 0.000 1.039 85 K HN 0.166 8.357 8.250 -0.099 0.000 0.480 86 I N 3.460 124.044 120.570 0.025 0.000 2.396 86 I HA 0.036 nan 4.170 nan 0.000 0.292 86 I C -0.782 175.345 176.117 0.017 0.000 0.999 86 I CA -0.673 60.638 61.300 0.018 0.000 1.310 86 I CB 1.370 39.411 38.000 0.070 0.000 1.404 86 I HN 0.230 8.481 8.210 0.068 0.000 0.496 87 T N 4.964 119.522 114.554 0.006 0.000 2.848 87 T HA 0.356 nan 4.350 nan 0.000 0.285 87 T C -1.692 173.016 174.700 0.014 0.000 0.995 87 T CA -1.234 60.873 62.100 0.011 0.000 0.970 87 T CB 1.614 70.487 68.868 0.007 0.000 0.976 87 T HN 0.114 8.352 8.240 -0.003 0.000 0.441 88 L N 3.266 124.500 121.223 0.019 0.000 2.365 88 L HA 0.951 nan 4.340 nan 0.000 0.273 88 L C -0.586 176.302 176.870 0.030 0.000 1.000 88 L CA -1.271 53.585 54.840 0.026 0.000 0.819 88 L CB 2.442 44.516 42.059 0.025 0.000 1.284 88 L HN 0.185 8.426 8.230 0.019 0.000 0.418 89 I N -1.449 119.144 120.570 0.039 0.000 2.460 89 I HA 0.437 nan 4.170 nan 0.000 0.298 89 I C -0.977 175.165 176.117 0.041 0.000 0.989 89 I CA -1.830 59.492 61.300 0.036 0.000 1.173 89 I CB 2.912 40.933 38.000 0.036 0.000 1.338 89 I HN 0.882 9.122 8.210 0.049 0.000 0.456 90 E N 4.744 124.963 120.200 0.033 0.000 2.415 90 E HA -0.251 nan 4.350 nan 0.000 0.263 90 E C -0.207 176.414 176.600 0.035 0.000 0.995 90 E CA 0.433 56.852 56.400 0.032 0.000 0.915 90 E CB 0.631 30.345 29.700 0.024 0.000 0.951 90 E HN 0.448 8.824 8.360 0.027 0.000 0.449 91 N N 8.294 127.018 118.700 0.040 0.000 3.027 91 N HA -0.076 nan 4.740 nan 0.000 0.309 91 N C 0.496 176.022 175.510 0.026 0.000 1.222 91 N CA -0.778 52.295 53.050 0.038 0.000 1.187 91 N CB -1.116 37.399 38.487 0.046 0.000 1.458 91 N HN 0.301 8.706 8.380 0.042 0.000 0.535 92 K N 3.309 123.722 120.400 0.022 0.000 2.167 92 K HA -0.194 nan 4.320 nan 0.000 0.203 92 K C 0.743 177.351 176.600 0.013 0.000 1.052 92 K CA 2.764 59.061 56.287 0.016 0.000 0.956 92 K CB -0.044 32.465 32.500 0.015 0.000 0.735 92 K HN 0.267 8.470 8.250 0.024 0.062 0.451 93 M N -3.840 115.768 119.600 0.014 0.000 2.539 93 M HA -0.134 nan 4.480 nan 0.000 0.261 93 M C -0.569 175.734 176.300 0.006 0.000 1.069 93 M CA 0.115 55.420 55.300 0.009 0.000 1.081 93 M CB -0.498 32.107 32.600 0.009 0.000 1.412 93 M HN -0.534 7.741 8.290 0.018 0.026 0.482 94 K N -4.334 116.071 120.400 0.007 0.000 3.150 94 K HA -0.387 nan 4.320 nan 0.000 0.267 94 K C -0.561 176.037 176.600 -0.003 0.000 1.028 94 K CA -0.043 56.246 56.287 0.004 0.000 0.753 94 K CB -2.659 29.843 32.500 0.002 0.000 1.288 94 K HN -0.535 7.595 8.250 0.012 0.127 0.473 95 V N -0.606 119.304 119.914 -0.006 0.000 2.521 95 V HA -0.117 nan 4.120 nan 0.000 0.286 95 V C 0.018 176.095 176.094 -0.028 0.000 1.034 95 V CA 1.324 63.611 62.300 -0.022 0.000 1.045 95 V CB 0.055 31.857 31.823 -0.035 0.000 0.974 95 V HN -0.327 8.176 8.190 0.001 -0.312 0.480 96 D N 3.341 123.721 120.400 -0.033 0.000 2.540 96 D HA 0.055 nan 4.640 nan 0.000 0.229 96 D C -0.558 175.713 176.300 -0.049 0.000 1.250 96 D CA -0.218 53.761 54.000 -0.035 0.000 0.817 96 D CB 0.760 41.544 40.800 -0.026 0.000 1.060 96 D HN 0.238 8.590 8.370 -0.030 0.000 0.508 97 E N 0.062 120.229 120.200 -0.055 0.000 2.244 97 E HA 0.160 nan 4.350 nan 0.000 0.266 97 E C -1.009 175.546 176.600 -0.075 0.000 0.914 97 E CA -1.422 54.947 56.400 -0.053 0.000 0.794 97 E CB 1.963 31.644 29.700 -0.032 0.000 1.210 97 E HN -0.389 7.878 8.360 -0.058 0.058 0.414 98 M N -1.346 118.231 119.600 -0.038 0.000 2.248 98 M HA 0.181 nan 4.480 nan 0.000 0.337 98 M C -0.520 175.738 176.300 -0.069 0.000 1.121 98 M CA 0.639 55.927 55.300 -0.021 0.000 1.155 98 M CB 0.748 33.470 32.600 0.204 0.000 1.514 98 M HN -0.019 8.260 8.290 -0.018 0.000 0.452 99 V N 3.875 123.666 119.914 -0.204 0.000 2.435 99 V HA 0.319 nan 4.120 nan 0.000 0.290 99 V C -1.048 175.044 176.094 -0.004 0.000 1.030 99 V CA -0.589 61.620 62.300 -0.150 0.000 0.881 99 V CB 1.128 32.767 31.823 -0.307 0.000 0.983 99 V HN 0.717 8.687 8.190 -0.368 0.000 0.445 100 T N 7.791 122.382 114.554 0.061 0.000 2.812 100 T HA 0.491 nan 4.350 nan 0.000 0.282 100 T C -0.950 173.798 174.700 0.081 0.000 0.990 100 T CA -0.688 61.479 62.100 0.113 0.000 0.960 100 T CB 1.126 70.074 68.868 0.133 0.000 0.948 100 T HN 0.195 8.459 8.240 0.039 0.000 0.438 101 V N 8.571 128.543 119.914 0.097 0.000 2.328 101 V HA 0.389 nan 4.120 nan 0.000 0.278 101 V C -1.530 174.591 176.094 0.044 0.000 1.021 101 V CA -1.062 61.275 62.300 0.061 0.000 0.838 101 V CB 0.787 32.654 31.823 0.073 0.000 0.999 101 V HN 1.075 9.342 8.190 0.128 0.000 0.447 102 R N 4.795 125.291 120.500 -0.006 0.000 2.720 102 R HA 0.486 nan 4.340 nan 0.000 0.272 102 R C -0.441 175.844 176.300 -0.025 0.000 0.991 102 R CA -1.326 54.755 56.100 -0.032 0.000 1.010 102 R CB 1.767 31.978 30.300 -0.149 0.000 1.141 102 R HN 0.277 8.533 8.270 -0.025 0.000 0.494 103 D N -2.683 117.713 120.400 -0.007 0.000 2.723 103 D HA -0.351 nan 4.640 nan 0.000 0.236 103 D C -0.348 175.957 176.300 0.008 0.000 1.138 103 D CA 1.606 55.609 54.000 0.005 0.000 0.676 103 D CB -1.444 39.359 40.800 0.005 0.000 1.069 103 D HN 0.144 8.516 8.370 0.002 0.000 0.430 104 I N -0.078 120.501 120.570 0.015 0.000 2.452 104 I HA -0.114 nan 4.170 nan 0.000 0.287 104 I C 0.257 176.381 176.117 0.012 0.000 1.079 104 I CA 0.281 61.590 61.300 0.016 0.000 1.387 104 I CB 0.420 38.435 38.000 0.024 0.000 1.404 104 I HN 0.148 8.371 8.210 0.021 0.000 0.522 105 T N 9.519 124.077 114.554 0.007 0.000 2.867 105 T HA -0.003 nan 4.350 nan 0.000 0.297 105 T C -0.922 173.779 174.700 0.003 0.000 0.989 105 T CA 1.350 63.452 62.100 0.003 0.000 1.159 105 T CB -0.359 68.508 68.868 -0.001 0.000 0.928 105 T HN 0.432 8.676 8.240 0.006 0.000 0.538 106 L N 8.384 129.608 121.223 0.001 0.000 2.441 106 L HA 0.508 nan 4.340 nan 0.000 0.270 106 L C -2.418 174.445 176.870 -0.012 0.000 0.973 106 L CA -0.292 54.547 54.840 -0.001 0.000 0.842 106 L CB 3.700 45.764 42.059 0.008 0.000 1.239 106 L HN 0.282 8.512 8.230 0.000 0.000 0.406 107 T N 2.510 117.051 114.554 -0.022 0.000 2.840 107 T HA 0.579 nan 4.350 nan 0.000 0.287 107 T C -1.376 173.295 174.700 -0.048 0.000 0.991 107 T CA -1.736 60.343 62.100 -0.035 0.000 0.964 107 T CB 1.138 69.980 68.868 -0.043 0.000 0.954 107 T HN 0.130 8.356 8.240 -0.023 0.000 0.438 108 S N 3.218 118.889 115.700 -0.048 0.000 2.811 108 S HA 0.677 nan 4.470 nan 0.000 0.311 108 S C -2.019 172.554 174.600 -0.046 0.000 1.152 108 S CA -1.977 56.195 58.200 -0.046 0.000 0.864 108 S CB 2.273 65.460 63.200 -0.022 0.000 1.226 108 S HN 0.584 8.867 8.310 -0.045 0.000 0.541 109 T N 2.922 117.463 114.554 -0.022 0.000 2.861 109 T HA 0.572 nan 4.350 nan 0.000 0.287 109 T C -1.051 173.688 174.700 0.065 0.000 1.003 109 T CA -0.679 61.420 62.100 -0.002 0.000 0.977 109 T CB 2.401 71.239 68.868 -0.050 0.000 0.996 109 T HN -0.157 8.079 8.240 -0.006 0.000 0.448 110 S N 5.291 121.081 115.700 0.149 0.000 2.528 110 S HA 0.271 nan 4.470 nan 0.000 0.277 110 S C 1.293 176.059 174.600 0.277 0.000 1.297 110 S CA -0.114 58.239 58.200 0.255 0.000 1.052 110 S CB 1.020 64.439 63.200 0.365 0.000 0.917 110 S HN 0.794 9.197 8.310 0.155 0.000 0.492 111 E N 5.888 126.234 120.200 0.243 0.000 2.274 111 E HA -0.239 nan 4.350 nan 0.000 0.194 111 E C 0.962 177.664 176.600 0.170 0.000 0.996 111 E CA 2.073 58.598 56.400 0.209 0.000 0.840 111 E CB -0.279 29.438 29.700 0.028 0.000 0.772 111 E HN 0.477 8.983 8.360 0.243 0.000 0.491 112 H N -2.097 117.041 119.070 0.113 0.000 2.395 112 H HA -0.111 nan 4.556 nan 0.000 0.299 112 H C 0.836 175.990 175.328 -0.291 0.000 1.070 112 H CA 2.600 58.584 56.048 -0.107 0.000 1.356 112 H CB 0.522 30.191 29.762 -0.154 0.000 1.401 112 H HN 0.157 8.653 8.280 0.446 0.051 0.524 113 H N -4.201 115.055 119.070 0.310 0.000 3.398 113 H HA 0.101 nan 4.556 nan 0.000 0.260 113 H C -0.415 175.123 175.328 0.351 0.000 1.189 113 H CA -0.911 55.278 56.048 0.234 0.000 1.145 113 H CB 2.492 32.370 29.762 0.193 0.000 1.599 113 H HN -0.827 7.710 8.280 0.428 0.000 0.615 114 F N -1.097 118.969 119.950 0.194 0.000 3.074 114 F HA -0.385 nan 4.527 nan 0.000 0.287 114 F C -1.198 174.705 175.800 0.172 0.000 0.932 114 F CA 1.207 59.310 58.000 0.171 0.000 0.995 114 F CB -2.994 36.092 39.000 0.144 0.000 0.966 114 F HN -0.329 8.380 8.300 0.682 0.000 0.721 115 V N -1.000 119.100 119.914 0.309 0.000 2.815 115 V HA 0.210 nan 4.120 nan 0.000 0.314 115 V C 0.005 176.189 176.094 0.149 0.000 1.064 115 V CA -1.585 60.841 62.300 0.210 0.000 0.952 115 V CB 3.555 35.514 31.823 0.226 0.000 1.020 115 V HN -0.765 7.632 8.190 0.346 0.000 0.439 116 T N 6.557 121.163 114.554 0.085 0.000 2.933 116 T HA -0.004 nan 4.350 nan 0.000 0.306 116 T C -0.794 174.001 174.700 0.159 0.000 1.045 116 T CA 2.256 64.387 62.100 0.052 0.000 1.143 116 T CB -0.346 68.458 68.868 -0.106 0.000 1.003 116 T HN 0.418 8.686 8.240 0.047 0.000 0.540 117 I N 6.441 127.040 120.570 0.049 0.000 2.418 117 I HA 0.412 nan 4.170 nan 0.000 0.287 117 I C -2.461 173.647 176.117 -0.015 0.000 1.008 117 I CA -0.724 60.535 61.300 -0.067 0.000 1.104 117 I CB 2.727 40.612 38.000 -0.193 0.000 1.264 117 I HN 0.609 8.823 8.210 0.005 0.000 0.438 118 D N 8.035 128.455 120.400 0.033 0.000 2.492 118 D HA 0.750 nan 4.640 nan 0.000 0.248 118 D C -1.671 174.627 176.300 -0.003 0.000 1.101 118 D CA -1.625 52.404 54.000 0.048 0.000 0.840 118 D CB 2.958 43.856 40.800 0.163 0.000 1.209 118 D HN 0.424 8.808 8.370 0.023 0.000 0.524 119 G N 3.369 112.161 108.800 -0.014 0.000 2.782 119 G HA2 0.708 nan 3.960 nan 0.000 0.304 119 G HA3 0.708 nan 3.960 nan 0.000 0.304 119 G C -2.897 172.000 174.900 -0.006 0.000 1.315 119 G CA 0.052 45.141 45.100 -0.017 0.000 0.791 119 G HN 0.795 9.079 8.290 -0.011 0.000 0.519 120 K N -1.893 118.506 120.400 -0.003 0.000 2.501 120 K HA 0.728 nan 4.320 nan 0.000 0.252 120 K C -2.219 174.390 176.600 0.016 0.000 0.934 120 K CA -1.039 55.251 56.287 0.005 0.000 0.797 120 K CB 4.901 37.401 32.500 0.001 0.000 1.270 120 K HN 0.596 8.843 8.250 -0.006 0.000 0.431 121 A N 2.985 125.820 122.820 0.026 0.000 2.320 121 A HA 0.890 nan 4.320 nan 0.000 0.334 121 A C -1.770 175.846 177.584 0.053 0.000 1.147 121 A CA -2.054 50.009 52.037 0.043 0.000 0.820 121 A CB 2.918 21.945 19.000 0.046 0.000 1.218 121 A HN 0.778 8.838 8.150 0.023 0.103 0.482 122 T N 3.383 117.988 114.554 0.085 0.000 2.847 122 T HA 0.613 nan 4.350 nan 0.000 0.291 122 T C -1.769 173.048 174.700 0.195 0.000 0.998 122 T CA -0.116 62.056 62.100 0.119 0.000 0.967 122 T CB 1.283 70.205 68.868 0.089 0.000 0.954 122 T HN 0.474 8.772 8.240 0.097 0.000 0.441 123 V N 6.958 126.960 119.914 0.146 0.000 2.540 123 V HA 0.934 nan 4.120 nan 0.000 0.302 123 V C -2.330 173.824 176.094 0.100 0.000 1.035 123 V CA -1.627 60.721 62.300 0.080 0.000 0.873 123 V CB 2.977 34.824 31.823 0.039 0.000 0.992 123 V HN 0.846 9.108 8.190 0.121 0.000 0.428 124 A N 6.178 128.958 122.820 -0.067 0.000 2.449 124 A HA 1.124 nan 4.320 nan 0.000 0.302 124 A C -2.974 174.542 177.584 -0.113 0.000 1.048 124 A CA -1.427 50.593 52.037 -0.029 0.000 0.708 124 A CB 3.464 22.478 19.000 0.024 0.000 1.274 124 A HN 0.606 8.580 8.150 -0.294 0.000 0.410 125 Y N -2.610 117.682 120.300 -0.014 0.000 2.609 125 Y HA 0.815 nan 4.550 nan 0.000 0.336 125 Y C -3.026 173.009 175.900 0.225 0.000 1.129 125 Y CA -2.389 55.779 58.100 0.113 0.000 1.040 125 Y CB 2.916 41.394 38.460 0.029 0.000 1.310 125 Y HN 0.670 9.023 8.280 0.122 0.000 0.460 126 I N 1.237 121.928 120.570 0.202 0.000 2.328 126 I HA 0.369 nan 4.170 nan 0.000 0.287 126 I C -2.029 174.112 176.117 0.039 0.000 1.012 126 I CA -3.363 57.933 61.300 -0.007 0.000 1.195 126 I CB 0.799 38.803 38.000 0.008 0.000 1.350 126 I HN -0.178 8.291 8.210 0.431 0.000 0.464 127 P HA -0.103 nan 4.420 nan 0.000 0.265 127 P C -1.976 175.378 177.300 0.089 0.000 1.193 127 P CA 0.214 63.370 63.100 0.093 0.000 0.765 127 P CB 0.415 32.117 31.700 0.003 0.000 0.823 128 K N 5.291 125.764 120.400 0.122 0.000 3.533 128 K HA 0.003 nan 4.320 nan 0.000 0.215 128 K C 0.345 176.982 176.600 0.061 0.000 1.143 128 K CA 0.600 56.931 56.287 0.074 0.000 1.479 128 K CB 1.201 33.745 32.500 0.073 0.000 2.075 128 K HN 0.227 8.581 8.250 0.173 0.000 0.476 129 D N -2.128 118.307 120.400 0.059 0.000 2.249 129 D HA 0.161 nan 4.640 nan 0.000 0.205 129 D C -0.740 175.593 176.300 0.055 0.000 0.962 129 D CA 1.769 55.797 54.000 0.047 0.000 0.860 129 D CB 1.333 42.155 40.800 0.036 0.000 0.955 129 D HN 0.366 8.773 8.370 0.063 0.000 0.505 130 S N -3.879 111.867 115.700 0.077 0.000 2.632 130 S HA 0.650 nan 4.470 nan 0.000 0.289 130 S C -1.532 173.153 174.600 0.140 0.000 1.115 130 S CA -1.225 57.025 58.200 0.083 0.000 0.889 130 S CB 3.245 66.480 63.200 0.059 0.000 1.116 130 S HN -0.565 7.799 8.310 0.089 0.000 0.486 131 V N 0.114 120.109 119.914 0.134 0.000 2.448 131 V HA 0.504 nan 4.120 nan 0.000 0.295 131 V C -1.352 174.828 176.094 0.142 0.000 1.025 131 V CA -1.210 61.212 62.300 0.203 0.000 0.859 131 V CB 1.973 33.880 31.823 0.139 0.000 0.988 131 V HN 0.616 8.863 8.190 0.095 0.000 0.431 132 I N 6.974 127.627 120.570 0.138 0.000 2.532 132 I HA 0.403 nan 4.170 nan 0.000 0.292 132 I C -0.281 175.870 176.117 0.058 0.000 1.014 132 I CA -1.354 59.962 61.300 0.027 0.000 1.340 132 I CB 2.654 40.585 38.000 -0.114 0.000 1.422 132 I HN -0.085 8.282 8.210 0.263 0.000 0.528 133 G N 5.673 114.490 108.800 0.028 0.000 2.313 133 G HA2 -0.039 nan 3.960 nan 0.000 0.250 133 G HA3 -0.039 nan 3.960 nan 0.000 0.250 133 G C 0.837 175.754 174.900 0.028 0.000 1.281 133 G CA -0.321 44.797 45.100 0.030 0.000 0.917 133 G HN -0.027 8.271 8.290 0.014 0.000 0.501 134 L N 3.625 124.875 121.223 0.045 0.000 2.010 134 L HA -0.590 nan 4.340 nan 0.000 0.219 134 L C 1.776 178.658 176.870 0.020 0.000 1.077 134 L CA 3.206 58.073 54.840 0.046 0.000 0.773 134 L CB -0.449 41.637 42.059 0.045 0.000 0.892 134 L HN 0.381 8.642 8.230 0.051 0.000 0.436 135 S N -2.956 112.748 115.700 0.007 0.000 2.419 135 S HA -0.304 nan 4.470 nan 0.000 0.235 135 S C 2.086 176.671 174.600 -0.025 0.000 1.019 135 S CA 2.993 61.188 58.200 -0.007 0.000 0.982 135 S CB -0.819 62.374 63.200 -0.012 0.000 0.789 135 S HN -0.033 8.283 8.310 0.009 0.000 0.490 136 K N 1.641 122.022 120.400 -0.031 0.000 2.147 136 K HA -0.214 nan 4.320 nan 0.000 0.205 136 K C 2.361 178.925 176.600 -0.060 0.000 1.049 136 K CA 2.059 58.310 56.287 -0.061 0.000 0.936 136 K CB -0.921 31.544 32.500 -0.057 0.000 0.722 136 K HN -0.280 7.834 8.250 -0.019 0.125 0.446 137 I N -0.242 120.308 120.570 -0.033 0.000 2.179 137 I HA -0.552 nan 4.170 nan 0.000 0.242 137 I C 1.507 177.622 176.117 -0.003 0.000 1.088 137 I CA 3.795 65.083 61.300 -0.020 0.000 1.357 137 I CB -0.551 37.449 38.000 0.000 0.000 1.051 137 I HN -0.470 7.708 8.210 -0.021 0.019 0.409 138 N N -0.214 118.484 118.700 -0.004 0.000 2.058 138 N HA -0.361 nan 4.740 nan 0.000 0.191 138 N C 2.308 177.811 175.510 -0.012 0.000 1.037 138 N CA 3.810 56.860 53.050 -0.000 0.000 0.848 138 N CB -0.209 38.276 38.487 -0.004 0.000 1.021 138 N HN -0.784 7.521 8.380 -0.005 0.071 0.422 139 R N -0.267 120.207 120.500 -0.044 0.000 2.091 139 R HA -0.328 nan 4.340 nan 0.000 0.238 139 R C 2.571 178.815 176.300 -0.093 0.000 1.136 139 R CA 3.447 59.498 56.100 -0.081 0.000 0.959 139 R CB -0.192 30.028 30.300 -0.132 0.000 0.856 139 R HN 0.141 8.383 8.270 -0.046 0.000 0.437 140 I N -0.492 120.021 120.570 -0.096 0.000 2.226 140 I HA -0.460 nan 4.170 nan 0.000 0.245 140 I C 1.793 178.037 176.117 0.213 0.000 1.100 140 I CA 4.217 65.503 61.300 -0.023 0.000 1.374 140 I CB -0.264 37.762 38.000 0.043 0.000 1.057 140 I HN 0.148 8.302 8.210 -0.093 0.000 0.413 141 V N 0.214 120.214 119.914 0.144 0.000 2.255 141 V HA -0.568 nan 4.120 nan 0.000 0.247 141 V C 1.954 178.129 176.094 0.134 0.000 1.051 141 V CA 4.645 67.041 62.300 0.160 0.000 1.018 141 V CB -0.924 30.948 31.823 0.082 0.000 0.641 141 V HN -0.173 8.063 8.190 0.076 0.000 0.445 142 Q N -0.316 119.523 119.800 0.065 0.000 2.135 142 Q HA -0.388 nan 4.340 nan 0.000 0.204 142 Q C 2.062 178.065 176.000 0.006 0.000 0.981 142 Q CA 3.189 59.005 55.803 0.022 0.000 0.856 142 Q CB 0.003 28.739 28.738 -0.004 0.000 0.902 142 Q HN -0.177 8.120 8.270 0.045 0.000 0.425 143 F N 1.541 121.391 119.950 -0.167 0.000 2.026 143 F HA -0.419 nan 4.527 nan 0.000 0.296 143 F C 2.107 177.715 175.800 -0.319 0.000 1.133 143 F CA 3.588 61.390 58.000 -0.330 0.000 1.188 143 F CB -0.014 38.635 39.000 -0.586 0.000 0.968 143 F HN -0.070 8.206 8.300 0.102 0.085 0.476 144 F N -2.878 117.023 119.950 -0.082 0.000 2.269 144 F HA -0.365 nan 4.527 nan 0.000 0.301 144 F C 0.840 176.551 175.800 -0.149 0.000 1.082 144 F CA 2.918 60.818 58.000 -0.167 0.000 1.360 144 F CB -0.605 38.417 39.000 0.037 0.000 1.041 144 F HN -0.398 8.007 8.300 0.176 0.000 0.512 145 A N -3.313 119.531 122.820 0.040 0.000 1.968 145 A HA -0.147 nan 4.320 nan 0.000 0.217 145 A C 1.464 179.011 177.584 -0.062 0.000 1.169 145 A CA 1.642 53.681 52.037 0.004 0.000 0.638 145 A CB 0.004 19.007 19.000 0.006 0.000 0.812 145 A HN -0.354 7.724 8.150 0.068 0.113 0.446 146 Q N -1.772 117.946 119.800 -0.137 0.000 3.141 146 Q HA -0.068 nan 4.340 nan 0.000 0.304 146 Q C -1.330 174.607 176.000 -0.104 0.000 1.305 146 Q CA -0.680 55.034 55.803 -0.148 0.000 0.929 146 Q CB -2.163 26.463 28.738 -0.187 0.000 1.701 146 Q HN -0.389 7.659 8.270 -0.174 0.118 0.483 147 R N -1.163 119.330 120.500 -0.011 0.000 2.716 147 R HA 0.310 nan 4.340 nan 0.000 0.271 147 R C -3.170 173.139 176.300 0.016 0.000 1.028 147 R CA -2.679 53.429 56.100 0.014 0.000 0.883 147 R CB 2.255 32.489 30.300 -0.109 0.000 1.250 147 R HN -0.188 8.004 8.270 -0.013 0.070 0.465 148 P HA -0.023 nan 4.420 nan 0.000 0.275 148 P C -1.735 175.529 177.300 -0.061 0.000 1.276 148 P CA -0.001 62.965 63.100 -0.223 0.000 0.782 148 P CB 0.258 31.677 31.700 -0.468 0.000 0.851 149 Q N 4.446 124.259 119.800 0.022 0.000 2.385 149 Q HA 0.412 nan 4.340 nan 0.000 0.262 149 Q C -1.493 174.588 176.000 0.136 0.000 1.050 149 Q CA -1.876 53.967 55.803 0.066 0.000 0.903 149 Q CB 4.349 33.126 28.738 0.065 0.000 1.325 149 Q HN 0.872 9.162 8.270 0.035 0.000 0.485 150 V N 0.786 120.782 119.914 0.137 0.000 2.567 150 V HA 0.195 nan 4.120 nan 0.000 0.298 150 V C 0.289 176.466 176.094 0.139 0.000 1.047 150 V CA -0.866 61.540 62.300 0.177 0.000 0.880 150 V CB 2.281 34.203 31.823 0.165 0.000 1.009 150 V HN 0.181 8.433 8.190 0.103 0.000 0.429 151 Q N 7.728 127.634 119.800 0.176 0.000 2.118 151 Q HA -0.439 nan 4.340 nan 0.000 0.211 151 Q C 1.308 177.362 176.000 0.090 0.000 0.998 151 Q CA 3.935 59.824 55.803 0.142 0.000 0.872 151 Q CB 0.116 28.981 28.738 0.211 0.000 0.925 151 Q HN 0.665 9.084 8.270 0.249 0.000 0.414 152 E N -2.511 117.737 120.200 0.079 0.000 2.130 152 E HA -0.325 nan 4.350 nan 0.000 0.196 152 E C 2.520 179.145 176.600 0.040 0.000 0.998 152 E CA 3.451 59.883 56.400 0.052 0.000 0.806 152 E CB -0.837 28.890 29.700 0.044 0.000 0.738 152 E HN 0.478 8.880 8.360 0.090 0.012 0.459 153 R N -0.896 119.633 120.500 0.048 0.000 2.075 153 R HA -0.159 nan 4.340 nan 0.000 0.226 153 R C 2.056 178.364 176.300 0.013 0.000 1.114 153 R CA 2.617 58.736 56.100 0.031 0.000 0.972 153 R CB 0.101 30.428 30.300 0.045 0.000 0.869 153 R HN -0.315 7.870 8.270 0.066 0.125 0.437 154 L N -0.823 120.420 121.223 0.034 0.000 2.013 154 L HA -0.420 nan 4.340 nan 0.000 0.212 154 L C 1.660 178.521 176.870 -0.015 0.000 1.073 154 L CA 3.616 58.472 54.840 0.027 0.000 0.753 154 L CB -0.500 41.593 42.059 0.058 0.000 0.890 154 L HN 0.109 8.372 8.230 0.056 0.000 0.432 155 T N 1.020 115.576 114.554 0.003 0.000 2.684 155 T HA -0.417 nan 4.350 nan 0.000 0.267 155 T C 2.380 177.051 174.700 -0.048 0.000 1.036 155 T CA 4.874 66.969 62.100 -0.008 0.000 1.148 155 T CB -0.719 68.160 68.868 0.018 0.000 0.863 155 T HN -0.048 8.207 8.240 0.025 0.000 0.436 156 Q N 0.846 120.619 119.800 -0.046 0.000 2.061 156 Q HA -0.377 nan 4.340 nan 0.000 0.204 156 Q C 2.306 178.231 176.000 -0.125 0.000 0.984 156 Q CA 3.435 59.200 55.803 -0.063 0.000 0.846 156 Q CB -0.776 27.940 28.738 -0.037 0.000 0.902 156 Q HN -0.551 7.705 8.270 -0.022 0.000 0.421 157 Q N -0.341 119.349 119.800 -0.182 0.000 2.061 157 Q HA -0.337 nan 4.340 nan 0.000 0.204 157 Q C 2.621 178.289 176.000 -0.554 0.000 0.984 157 Q CA 3.242 58.812 55.803 -0.389 0.000 0.846 157 Q CB -0.077 28.363 28.738 -0.498 0.000 0.902 157 Q HN 0.068 8.261 8.270 -0.128 0.000 0.421 158 I N -0.421 119.897 120.570 -0.420 0.000 2.163 158 I HA -0.526 nan 4.170 nan 0.000 0.243 158 I C 1.884 177.908 176.117 -0.155 0.000 1.085 158 I CA 3.711 64.857 61.300 -0.257 0.000 1.347 158 I CB -0.338 37.617 38.000 -0.075 0.000 1.044 158 I HN -0.190 7.839 8.210 -0.301 0.000 0.408 159 L N -0.141 121.003 121.223 -0.132 0.000 1.990 159 L HA -0.405 nan 4.340 nan 0.000 0.213 159 L C 1.711 178.529 176.870 -0.086 0.000 1.072 159 L CA 3.702 58.481 54.840 -0.103 0.000 0.755 159 L CB -0.330 41.676 42.059 -0.089 0.000 0.889 159 L HN -0.284 7.868 8.230 -0.129 0.000 0.432 160 I N -1.926 118.587 120.570 -0.095 0.000 2.226 160 I HA -0.646 nan 4.170 nan 0.000 0.245 160 I C 1.652 177.752 176.117 -0.028 0.000 1.100 160 I CA 4.247 65.511 61.300 -0.061 0.000 1.374 160 I CB -0.630 37.333 38.000 -0.062 0.000 1.057 160 I HN -0.103 8.035 8.210 -0.121 0.000 0.413 161 A N 0.260 123.057 122.820 -0.037 0.000 1.883 161 A HA -0.346 nan 4.320 nan 0.000 0.217 161 A C 1.994 179.640 177.584 0.104 0.000 1.186 161 A CA 3.425 55.534 52.037 0.121 0.000 0.624 161 A CB -0.930 18.233 19.000 0.272 0.000 0.822 161 A HN 0.194 8.256 8.150 -0.147 0.000 0.444 162 L N -2.459 118.781 121.223 0.028 0.000 2.027 162 L HA -0.508 nan 4.340 nan 0.000 0.206 162 L C 2.399 179.246 176.870 -0.039 0.000 1.074 162 L CA 3.151 57.974 54.840 -0.027 0.000 0.745 162 L CB -0.370 41.638 42.059 -0.086 0.000 0.898 162 L HN -0.128 8.099 8.230 -0.005 0.000 0.433 163 Q N -1.678 118.105 119.800 -0.028 0.000 2.112 163 Q HA -0.449 nan 4.340 nan 0.000 0.206 163 Q C 2.839 178.839 176.000 -0.001 0.000 0.987 163 Q CA 3.673 59.469 55.803 -0.011 0.000 0.858 163 Q CB -0.237 28.496 28.738 -0.008 0.000 0.905 163 Q HN 0.130 8.379 8.270 -0.035 0.000 0.420 164 T N 2.246 116.804 114.554 0.006 0.000 2.674 164 T HA -0.191 nan 4.350 nan 0.000 0.265 164 T C 2.195 176.904 174.700 0.014 0.000 1.039 164 T CA 4.226 66.332 62.100 0.010 0.000 1.150 164 T CB -0.402 68.476 68.868 0.016 0.000 0.864 164 T HN -0.131 8.111 8.240 0.008 0.003 0.427 165 L N -0.950 120.290 121.223 0.030 0.000 2.083 165 L HA -0.271 nan 4.340 nan 0.000 0.209 165 L C 1.926 178.796 176.870 -0.001 0.000 1.083 165 L CA 2.752 57.609 54.840 0.029 0.000 0.752 165 L CB -0.030 42.068 42.059 0.066 0.000 0.899 165 L HN -0.219 8.040 8.230 0.047 0.000 0.433 166 L N -5.471 115.735 121.223 -0.029 0.000 2.418 166 L HA -0.033 nan 4.340 nan 0.000 0.218 166 L C 0.978 177.858 176.870 0.017 0.000 1.125 166 L CA 0.352 55.173 54.840 -0.032 0.000 0.835 166 L CB 0.249 42.248 42.059 -0.099 0.000 0.953 166 L HN 0.127 8.335 8.230 -0.037 0.000 0.454 167 G N -1.268 107.542 108.800 0.016 0.000 2.246 167 G HA2 -0.406 nan 3.960 nan 0.000 0.273 167 G HA3 -0.406 nan 3.960 nan 0.000 0.273 167 G C -1.353 173.569 174.900 0.037 0.000 1.055 167 G CA 0.657 45.771 45.100 0.023 0.000 0.851 167 G HN -0.417 7.844 8.290 0.007 0.034 0.500 168 T N -1.918 112.662 114.554 0.044 0.000 2.889 168 T HA 0.199 nan 4.350 nan 0.000 0.315 168 T C -2.326 172.410 174.700 0.061 0.000 1.291 168 T CA -1.007 61.132 62.100 0.064 0.000 1.028 168 T CB 2.986 71.922 68.868 0.113 0.000 1.235 168 T HN -0.702 7.557 8.240 0.033 0.000 0.491 169 N N -0.883 117.854 118.700 0.062 0.000 2.373 169 N HA -0.028 nan 4.740 nan 0.000 0.181 169 N C -0.391 175.185 175.510 0.109 0.000 1.082 169 N CA 0.344 53.430 53.050 0.060 0.000 0.885 169 N CB 0.515 39.028 38.487 0.042 0.000 0.977 169 N HN 0.347 8.762 8.380 0.057 0.000 0.462 170 N N 0.773 119.566 118.700 0.156 0.000 2.819 170 N HA -0.021 nan 4.740 nan 0.000 0.284 170 N C -2.101 173.655 175.510 0.409 0.000 1.196 170 N CA 0.429 53.663 53.050 0.307 0.000 1.114 170 N CB -1.054 37.554 38.487 0.203 0.000 1.437 170 N HN -0.134 8.269 8.380 0.127 0.054 0.518 171 V N 0.669 120.696 119.914 0.188 0.000 3.049 171 V HA 0.776 nan 4.120 nan 0.000 0.309 171 V C -2.478 173.301 176.094 -0.525 0.000 1.148 171 V CA -1.135 61.077 62.300 -0.146 0.000 0.990 171 V CB 4.599 36.373 31.823 -0.082 0.000 1.039 171 V HN -0.105 8.162 8.190 0.182 0.032 0.430 172 A N 3.558 125.839 122.820 -0.897 0.000 2.459 172 A HA 0.897 nan 4.320 nan 0.000 0.296 172 A C -2.738 174.455 177.584 -0.651 0.000 1.039 172 A CA -0.907 50.517 52.037 -1.023 0.000 0.698 172 A CB 3.173 20.898 19.000 -2.126 0.000 1.261 172 A HN 0.545 8.206 8.150 -0.814 0.000 0.405 173 V N 2.171 121.917 119.914 -0.281 0.000 2.709 173 V HA 0.747 nan 4.120 nan 0.000 0.308 173 V C -2.043 174.125 176.094 0.123 0.000 1.062 173 V CA -1.171 61.107 62.300 -0.037 0.000 0.901 173 V CB 3.279 35.075 31.823 -0.046 0.000 1.003 173 V HN 0.789 8.835 8.190 -0.240 0.000 0.425 174 S N 3.963 119.793 115.700 0.215 0.000 2.571 174 S HA 0.953 nan 4.470 nan 0.000 0.284 174 S C -1.916 172.745 174.600 0.100 0.000 1.128 174 S CA -1.955 56.352 58.200 0.178 0.000 0.970 174 S CB 1.944 65.260 63.200 0.193 0.000 1.039 174 S HN 0.490 8.935 8.310 0.224 0.000 0.485 175 I N 5.737 126.349 120.570 0.070 0.000 2.498 175 I HA 0.542 nan 4.170 nan 0.000 0.290 175 I C -2.591 173.549 176.117 0.040 0.000 1.032 175 I CA -0.811 60.519 61.300 0.049 0.000 1.073 175 I CB 3.665 41.693 38.000 0.047 0.000 1.251 175 I HN 1.058 9.311 8.210 0.072 0.000 0.426 176 D N 6.948 127.362 120.400 0.023 0.000 2.408 176 D HA 0.733 nan 4.640 nan 0.000 0.243 176 D C -2.529 173.773 176.300 0.004 0.000 1.075 176 D CA -1.312 52.695 54.000 0.011 0.000 0.832 176 D CB 3.414 44.207 40.800 -0.011 0.000 1.162 176 D HN 0.219 8.600 8.370 0.018 0.000 0.515 177 A N 3.677 126.507 122.820 0.017 0.000 2.587 177 A HA 0.851 nan 4.320 nan 0.000 0.293 177 A C -2.674 174.911 177.584 0.002 0.000 1.087 177 A CA -0.912 51.113 52.037 -0.020 0.000 0.692 177 A CB 4.273 23.224 19.000 -0.081 0.000 1.291 177 A HN 0.908 9.085 8.150 0.045 0.000 0.407 178 V N 0.449 120.323 119.914 -0.066 0.000 2.398 178 V HA 0.363 nan 4.120 nan 0.000 0.286 178 V C -1.170 174.832 176.094 -0.152 0.000 1.026 178 V CA -0.976 61.271 62.300 -0.087 0.000 0.868 178 V CB 1.668 33.381 31.823 -0.184 0.000 0.982 178 V HN 0.499 8.532 8.190 -0.080 0.109 0.443 179 H N 6.965 125.961 119.070 -0.123 0.000 2.556 179 H HA 0.403 nan 4.556 nan 0.000 0.310 179 H C 0.635 175.896 175.328 -0.111 0.000 1.057 179 H CA -0.809 55.216 56.048 -0.039 0.000 1.264 179 H CB 1.046 30.806 29.762 -0.003 0.000 1.404 179 H HN 0.427 8.802 8.280 0.159 0.000 0.462 180 Y N 4.762 125.111 120.300 0.081 0.000 2.571 180 Y HA -0.220 nan 4.550 nan 0.000 0.294 180 Y C 1.239 177.161 175.900 0.037 0.000 1.141 180 Y CA 3.417 61.546 58.100 0.048 0.000 1.308 180 Y CB -0.248 38.228 38.460 0.026 0.000 1.002 180 Y HN 0.608 9.104 8.280 0.359 0.000 0.551 181 C N -4.608 114.794 119.300 0.170 0.000 2.551 181 C HA 0.176 nan 4.460 nan 0.000 0.284 181 C C 0.171 175.139 174.990 -0.035 0.000 1.329 181 C CA -0.064 58.970 59.018 0.026 0.000 1.683 181 C CB -2.126 25.665 27.740 0.085 0.000 1.730 181 C HN 0.202 8.526 8.230 0.234 0.045 0.591 182 V N 0.910 120.825 119.914 0.002 0.000 3.251 182 V HA 0.074 nan 4.120 nan 0.000 0.239 182 V C 1.046 177.112 176.094 -0.047 0.000 1.332 182 V CA 2.128 64.408 62.300 -0.034 0.000 1.224 182 V CB 1.112 32.913 31.823 -0.037 0.000 1.004 182 V HN -0.363 7.649 8.190 0.028 0.194 0.464 183 K N 0.964 121.322 120.400 -0.070 0.000 2.029 183 K HA -0.116 nan 4.320 nan 0.000 0.205 183 K C 1.364 177.960 176.600 -0.006 0.000 1.042 183 K CA 3.068 59.301 56.287 -0.091 0.000 0.949 183 K CB 0.416 32.751 32.500 -0.274 0.000 0.740 183 K HN -0.130 8.005 8.250 -0.079 0.067 0.442 184 A N -2.598 120.268 122.820 0.076 0.000 2.209 184 A HA -0.096 nan 4.320 nan 0.000 0.212 184 A C -0.840 176.775 177.584 0.052 0.000 1.158 184 A CA 1.365 53.476 52.037 0.122 0.000 0.742 184 A CB 0.463 19.601 19.000 0.231 0.000 0.790 184 A HN -0.113 7.980 8.150 0.100 0.117 0.472 185 R N -6.263 114.244 120.500 0.011 0.000 2.764 185 R HA 0.003 nan 4.340 nan 0.000 0.276 185 R C -0.807 175.466 176.300 -0.044 0.000 1.021 185 R CA -0.265 55.824 56.100 -0.018 0.000 0.870 185 R CB 1.487 31.770 30.300 -0.028 0.000 1.293 185 R HN -0.865 7.356 8.270 0.002 0.050 0.469 186 G N 1.763 110.538 108.800 -0.042 0.000 2.559 186 G HA2 -0.350 nan 3.960 nan 0.000 0.282 186 G HA3 -0.350 nan 3.960 nan 0.000 0.282 186 G C -0.353 174.533 174.900 -0.024 0.000 1.177 186 G CA 0.994 46.071 45.100 -0.039 0.000 0.960 186 G HN 0.261 8.533 8.290 -0.031 0.000 0.540 187 I N 4.831 125.385 120.570 -0.026 0.000 2.830 187 I HA -0.140 nan 4.170 nan 0.000 0.263 187 I C -0.549 175.556 176.117 -0.020 0.000 1.230 187 I CA -0.335 60.953 61.300 -0.021 0.000 1.480 187 I CB 0.210 38.197 38.000 -0.023 0.000 1.095 187 I HN 0.170 8.360 8.210 -0.033 0.000 0.455 188 R N -1.547 118.939 120.500 -0.023 0.000 3.205 188 R HA -0.330 nan 4.340 nan 0.000 0.249 188 R C -1.200 175.085 176.300 -0.024 0.000 0.937 188 R CA 0.540 56.628 56.100 -0.019 0.000 0.641 188 R CB -2.499 27.796 30.300 -0.008 0.000 1.114 188 R HN -0.626 7.590 8.270 -0.028 0.037 0.451 189 D N 0.031 120.410 120.400 -0.035 0.000 2.380 189 D HA 0.083 nan 4.640 nan 0.000 0.230 189 D C -0.627 175.642 176.300 -0.051 0.000 1.154 189 D CA -0.418 53.560 54.000 -0.037 0.000 0.859 189 D CB 0.551 41.328 40.800 -0.039 0.000 1.045 189 D HN -0.371 7.975 8.370 -0.040 0.000 0.495 190 A N 4.387 127.183 122.820 -0.040 0.000 2.119 190 A HA 0.023 nan 4.320 nan 0.000 0.217 190 A C 0.953 178.507 177.584 -0.050 0.000 1.153 190 A CA 1.843 53.853 52.037 -0.046 0.000 0.692 190 A CB 0.639 19.626 19.000 -0.022 0.000 0.799 190 A HN 0.230 8.363 8.150 -0.028 0.000 0.458 191 T N -5.500 109.029 114.554 -0.040 0.000 3.000 191 T HA 0.114 nan 4.350 nan 0.000 0.248 191 T C 0.843 175.520 174.700 -0.037 0.000 1.034 191 T CA -0.677 61.403 62.100 -0.034 0.000 1.060 191 T CB 0.237 69.093 68.868 -0.020 0.000 0.983 191 T HN -0.308 8.120 8.240 -0.036 -0.209 0.482 192 S N 4.659 120.335 115.700 -0.040 0.000 2.579 192 S HA -0.075 nan 4.470 nan 0.000 0.275 192 S C -0.505 174.075 174.600 -0.034 0.000 1.345 192 S CA 0.481 58.660 58.200 -0.035 0.000 1.031 192 S CB 0.813 63.992 63.200 -0.036 0.000 0.892 192 S HN -0.412 8.159 8.310 -0.042 -0.287 0.529 193 A N 1.462 124.271 122.820 -0.018 0.000 2.539 193 A HA 0.456 nan 4.320 nan 0.000 0.296 193 A C -1.298 176.296 177.584 0.018 0.000 1.073 193 A CA -0.300 51.738 52.037 0.003 0.000 0.700 193 A CB 2.519 21.509 19.000 -0.015 0.000 1.296 193 A HN 0.067 8.206 8.150 -0.019 0.000 0.405 194 T N 3.395 117.985 114.554 0.061 0.000 2.823 194 T HA 0.333 nan 4.350 nan 0.000 0.279 194 T C -1.029 173.705 174.700 0.057 0.000 0.998 194 T CA -0.420 61.711 62.100 0.053 0.000 0.994 194 T CB 1.869 70.776 68.868 0.064 0.000 0.960 194 T HN 0.541 8.843 8.240 0.104 0.000 0.448 195 T N 6.899 121.474 114.554 0.036 0.000 2.809 195 T HA 0.686 nan 4.350 nan 0.000 0.284 195 T C -0.966 173.759 174.700 0.042 0.000 0.992 195 T CA -0.561 61.560 62.100 0.034 0.000 0.957 195 T CB 1.538 70.416 68.868 0.017 0.000 0.942 195 T HN 0.332 8.586 8.240 0.024 0.000 0.439 196 T N 3.601 118.187 114.554 0.053 0.000 2.876 196 T HA 0.492 nan 4.350 nan 0.000 0.289 196 T C -1.409 173.332 174.700 0.069 0.000 1.014 196 T CA -1.890 60.244 62.100 0.056 0.000 0.986 196 T CB 2.855 71.757 68.868 0.057 0.000 1.021 196 T HN 0.623 8.896 8.240 0.056 0.000 0.458 197 T N -0.465 114.135 114.554 0.076 0.000 2.909 197 T HA 0.728 nan 4.350 nan 0.000 0.299 197 T C -1.248 173.496 174.700 0.074 0.000 1.073 197 T CA -2.131 60.033 62.100 0.107 0.000 0.999 197 T CB 2.108 71.078 68.868 0.169 0.000 1.098 197 T HN 0.107 8.387 8.240 0.067 0.000 0.477 198 S N 3.467 119.195 115.700 0.046 0.000 2.707 198 S HA 0.438 nan 4.470 nan 0.000 0.303 198 S C -1.419 173.161 174.600 -0.034 0.000 1.132 198 S CA -0.560 57.645 58.200 0.008 0.000 1.046 198 S CB 2.033 65.224 63.200 -0.014 0.000 1.004 198 S HN 0.884 9.223 8.310 0.048 0.000 0.483 199 L N 4.352 125.571 121.223 -0.007 0.000 2.329 199 L HA 0.755 nan 4.340 nan 0.000 0.279 199 L C -0.917 175.961 176.870 0.014 0.000 1.014 199 L CA -1.058 53.770 54.840 -0.021 0.000 0.814 199 L CB 2.064 44.169 42.059 0.077 0.000 1.257 199 L HN 0.583 8.827 8.230 0.023 0.000 0.424 200 G N -0.502 108.315 108.800 0.028 0.000 2.519 200 G HA2 0.437 nan 3.960 nan 0.000 0.307 200 G HA3 0.437 nan 3.960 nan 0.000 0.307 200 G C -1.192 173.804 174.900 0.161 0.000 1.266 200 G CA -1.433 43.707 45.100 0.067 0.000 0.970 200 G HN 0.346 8.626 8.290 -0.017 0.000 0.481 201 G N 1.797 110.655 108.800 0.096 0.000 2.634 201 G HA2 -0.484 nan 3.960 nan 0.000 0.309 201 G HA3 -0.484 nan 3.960 nan 0.000 0.309 201 G C 1.163 176.087 174.900 0.040 0.000 1.265 201 G CA 0.971 46.115 45.100 0.073 0.000 0.998 201 G HN -0.044 8.284 8.290 0.063 0.000 0.551 202 L N 2.332 123.530 121.223 -0.042 0.000 2.187 202 L HA -0.410 nan 4.340 nan 0.000 0.213 202 L C 2.536 179.289 176.870 -0.195 0.000 1.100 202 L CA 2.734 57.475 54.840 -0.166 0.000 0.765 202 L CB -0.169 41.714 42.059 -0.293 0.000 0.904 202 L HN 0.248 8.875 8.230 -0.035 -0.418 0.437 203 F N -3.277 116.648 119.950 -0.042 0.000 2.408 203 F HA -0.360 nan 4.527 nan 0.000 0.300 203 F C 1.214 177.002 175.800 -0.021 0.000 1.090 203 F CA 3.305 61.278 58.000 -0.045 0.000 1.427 203 F CB -0.571 38.349 39.000 -0.135 0.000 1.070 203 F HN -0.498 7.821 8.300 0.087 0.033 0.549 204 K N -1.863 118.609 120.400 0.120 0.000 2.344 204 K HA 0.026 nan 4.320 nan 0.000 0.200 204 K C 2.242 178.853 176.600 0.018 0.000 1.132 204 K CA 1.496 57.826 56.287 0.072 0.000 0.935 204 K CB 1.377 33.915 32.500 0.064 0.000 1.089 204 K HN -0.126 8.011 8.250 0.095 0.171 0.496 205 S N 1.037 116.735 115.700 -0.002 0.000 2.338 205 S HA -0.243 nan 4.470 nan 0.000 0.218 205 S C 0.572 175.143 174.600 -0.048 0.000 1.032 205 S CA 2.615 60.800 58.200 -0.024 0.000 0.999 205 S CB 0.359 63.543 63.200 -0.028 0.000 0.905 205 S HN -0.112 8.202 8.310 0.007 0.000 0.439 206 S N 1.758 117.414 115.700 -0.073 0.000 2.422 206 S HA 0.019 nan 4.470 nan 0.000 0.283 206 S C 0.143 174.674 174.600 -0.115 0.000 1.163 206 S CA -1.168 56.976 58.200 -0.093 0.000 1.054 206 S CB 0.353 63.484 63.200 -0.115 0.000 0.967 206 S HN -0.385 7.764 8.310 -0.083 0.111 0.499 207 Q N 9.425 129.143 119.800 -0.136 0.000 2.226 207 Q HA -0.362 nan 4.340 nan 0.000 0.204 207 Q C 1.449 177.304 176.000 -0.242 0.000 0.975 207 Q CA 3.268 58.914 55.803 -0.263 0.000 0.866 207 Q CB -0.099 28.490 28.738 -0.248 0.000 0.915 207 Q HN 0.860 9.067 8.270 -0.105 0.000 0.440 208 N N -0.643 117.990 118.700 -0.111 0.000 2.039 208 N HA -0.242 nan 4.740 nan 0.000 0.193 208 N C 1.815 177.310 175.510 -0.025 0.000 1.044 208 N CA 3.331 56.355 53.050 -0.043 0.000 0.847 208 N CB -0.305 38.160 38.487 -0.037 0.000 1.030 208 N HN -0.308 7.983 8.380 -0.099 0.029 0.422 209 T N 3.442 117.949 114.554 -0.079 0.000 2.708 209 T HA -0.327 nan 4.350 nan 0.000 0.266 209 T C 1.832 176.555 174.700 0.038 0.000 1.037 209 T CA 4.297 66.328 62.100 -0.115 0.000 1.146 209 T CB -0.457 68.209 68.868 -0.338 0.000 0.865 209 T HN -0.622 7.553 8.240 -0.107 0.000 0.435 210 R N 1.452 121.975 120.500 0.039 0.000 2.112 210 R HA -0.507 nan 4.340 nan 0.000 0.242 210 R C 1.947 178.436 176.300 0.314 0.000 1.137 210 R CA 3.781 59.995 56.100 0.189 0.000 0.944 210 R CB -0.083 30.224 30.300 0.011 0.000 0.857 210 R HN 0.220 8.456 8.270 -0.056 0.000 0.435 211 H N -1.848 117.310 119.070 0.147 0.000 2.423 211 H HA -0.228 nan 4.556 nan 0.000 0.297 211 H C 2.740 178.139 175.328 0.120 0.000 1.075 211 H CA 2.349 58.465 56.048 0.114 0.000 1.342 211 H CB 0.041 29.844 29.762 0.068 0.000 1.395 211 H HN -0.120 8.163 8.280 0.006 0.000 0.530 212 E N 0.189 120.543 120.200 0.256 0.000 2.110 212 E HA -0.401 nan 4.350 nan 0.000 0.193 212 E C 2.227 178.979 176.600 0.254 0.000 0.988 212 E CA 2.866 59.388 56.400 0.202 0.000 0.804 212 E CB -0.164 29.633 29.700 0.162 0.000 0.745 212 E HN -0.482 7.932 8.360 0.223 0.080 0.458 213 F N 1.036 121.118 119.950 0.220 0.000 2.098 213 F HA -0.296 nan 4.527 nan 0.000 0.294 213 F C 1.147 177.042 175.800 0.158 0.000 1.107 213 F CA 2.830 60.967 58.000 0.228 0.000 1.234 213 F CB 0.381 39.583 39.000 0.338 0.000 1.002 213 F HN -0.432 8.163 8.300 0.497 0.003 0.472 214 L N -2.539 118.670 121.223 -0.024 0.000 2.079 214 L HA -0.513 nan 4.340 nan 0.000 0.210 214 L C 2.769 179.550 176.870 -0.147 0.000 1.081 214 L CA 2.907 57.654 54.840 -0.155 0.000 0.752 214 L CB -0.593 41.519 42.059 0.088 0.000 0.896 214 L HN -0.082 8.340 8.230 0.320 0.000 0.433 215 R N 0.671 121.145 120.500 -0.043 0.000 2.096 215 R HA -0.274 nan 4.340 nan 0.000 0.235 215 R C 0.981 177.259 176.300 -0.038 0.000 1.127 215 R CA 2.949 59.029 56.100 -0.033 0.000 0.968 215 R CB -0.110 30.200 30.300 0.016 0.000 0.861 215 R HN 0.184 8.472 8.270 0.036 0.004 0.440 216 A N -4.008 118.786 122.820 -0.043 0.000 2.119 216 A HA -0.015 nan 4.320 nan 0.000 0.217 216 A C -0.777 176.809 177.584 0.004 0.000 1.153 216 A CA 0.552 52.605 52.037 0.026 0.000 0.692 216 A CB 0.055 19.078 19.000 0.039 0.000 0.799 216 A HN -0.369 7.644 8.150 -0.051 0.106 0.458 217 V N -1.827 117.964 119.914 -0.205 0.000 2.740 217 V HA -0.167 nan 4.120 nan 0.000 0.303 217 V C 0.095 176.174 176.094 -0.025 0.000 1.054 217 V CA 0.449 62.638 62.300 -0.185 0.000 1.106 217 V CB -0.487 31.131 31.823 -0.342 0.000 0.957 217 V HN -0.703 7.133 8.190 -0.295 0.177 0.486 218 R N 6.233 126.766 120.500 0.055 0.000 1.234 218 R HA -0.374 nan 4.340 nan 0.000 0.419 218 R C -1.967 174.389 176.300 0.094 0.000 1.334 218 R CA 0.299 56.430 56.100 0.052 0.000 1.106 218 R CB -0.347 29.929 30.300 -0.041 0.000 3.296 218 R HN 0.635 8.931 8.270 0.042 0.000 0.499 219 H N 4.679 123.739 119.070 -0.016 0.000 3.017 219 H HA 0.126 nan 4.556 nan 0.000 0.340 219 H C -1.490 173.862 175.328 0.039 0.000 1.014 219 H CA -1.109 54.966 56.048 0.044 0.000 1.341 219 H CB 2.479 32.259 29.762 0.030 0.000 1.739 219 H HN 0.381 8.741 8.280 0.133 0.000 0.506 220 H N 3.807 122.906 119.070 0.048 0.000 2.929 220 H HA -0.081 nan 4.556 nan 0.000 0.317 220 H C 0.455 175.813 175.328 0.049 0.000 1.031 220 H CA 0.737 56.805 56.048 0.033 0.000 1.466 220 H CB 0.428 30.193 29.762 0.004 0.000 1.482 220 H HN 0.330 8.823 8.280 0.356 0.000 0.561 221 N N 0.000 118.764 118.700 0.106 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.096 53.050 0.077 0.000 0.885 221 N CB 0.000 38.536 38.487 0.081 0.000 1.341 221 N HN 0.000 8.407 8.380 0.044 0.000 0.667