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_L 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 0.005 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.700 31.700 0.000 0.000 0.726 2 S N -1.508 114.195 115.700 0.005 0.000 6.667 2 S HA 0.078 nan 4.470 nan 0.000 0.084 2 S C -1.230 173.378 174.600 0.013 0.000 1.309 2 S CA -0.027 58.180 58.200 0.011 0.000 1.259 2 S CB 0.450 63.656 63.200 0.009 0.000 1.772 2 S HN -0.423 7.888 8.310 0.002 0.000 0.565 3 L N 3.413 124.638 121.223 0.003 0.000 2.350 3 L HA 0.168 nan 4.340 nan 0.000 0.275 3 L C -0.379 176.482 176.870 -0.016 0.000 1.099 3 L CA -0.310 54.528 54.840 -0.003 0.000 0.808 3 L CB 0.887 42.926 42.059 -0.034 0.000 1.149 3 L HN -0.194 8.033 8.230 -0.004 0.000 0.442 4 S N 3.546 119.238 115.700 -0.012 0.000 2.600 4 S HA 0.052 nan 4.470 nan 0.000 0.265 4 S C 0.802 175.373 174.600 -0.049 0.000 1.325 4 S CA -0.411 57.781 58.200 -0.013 0.000 1.002 4 S CB 1.095 64.307 63.200 0.020 0.000 0.921 4 S HN 0.109 8.421 8.310 0.003 0.000 0.554 5 K N 2.601 122.979 120.400 -0.036 0.000 2.032 5 K HA -0.408 nan 4.320 nan 0.000 0.209 5 K C 2.297 178.848 176.600 -0.082 0.000 1.048 5 K CA 3.755 60.013 56.287 -0.049 0.000 0.927 5 K CB -0.380 32.103 32.500 -0.027 0.000 0.712 5 K HN 0.588 8.828 8.250 -0.018 0.000 0.441 6 E N -1.315 118.841 120.200 -0.073 0.000 2.038 6 E HA -0.310 nan 4.350 nan 0.000 0.195 6 E C 1.990 178.377 176.600 -0.355 0.000 1.000 6 E CA 3.135 59.466 56.400 -0.114 0.000 0.803 6 E CB -0.883 28.834 29.700 0.028 0.000 0.750 6 E HN 0.176 8.511 8.360 -0.033 0.005 0.448 7 A N -0.945 121.597 122.820 -0.463 0.000 1.873 7 A HA -0.362 nan 4.320 nan 0.000 0.218 7 A C 2.069 179.398 177.584 -0.425 0.000 1.193 7 A CA 3.034 54.664 52.037 -0.679 0.000 0.629 7 A CB -0.961 17.871 19.000 -0.279 0.000 0.826 7 A HN -0.494 7.502 8.150 -0.256 0.000 0.447 8 A N -1.539 121.129 122.820 -0.252 0.000 1.865 8 A HA -0.358 nan 4.320 nan 0.000 0.217 8 A C 2.072 179.557 177.584 -0.165 0.000 1.191 8 A CA 3.070 55.000 52.037 -0.178 0.000 0.623 8 A CB -0.842 18.093 19.000 -0.108 0.000 0.826 8 A HN -0.132 7.899 8.150 -0.199 0.000 0.444 9 L N -1.791 119.341 121.223 -0.152 0.000 1.971 9 L HA -0.521 nan 4.340 nan 0.000 0.215 9 L C 2.290 179.094 176.870 -0.110 0.000 1.072 9 L CA 3.421 58.193 54.840 -0.114 0.000 0.758 9 L CB -0.445 41.563 42.059 -0.085 0.000 0.889 9 L HN 0.075 8.214 8.230 -0.152 0.000 0.433 10 V N -1.127 118.707 119.914 -0.134 0.000 2.255 10 V HA -0.566 nan 4.120 nan 0.000 0.247 10 V C 1.922 178.024 176.094 0.014 0.000 1.051 10 V CA 4.690 66.978 62.300 -0.019 0.000 1.018 10 V CB -1.061 30.764 31.823 0.003 0.000 0.641 10 V HN 0.316 8.376 8.190 -0.216 0.000 0.445 11 H N -0.459 118.449 119.070 -0.270 0.000 2.319 11 H HA -0.466 nan 4.556 nan 0.000 0.297 11 H C 2.010 177.225 175.328 -0.189 0.000 1.097 11 H CA 3.848 59.652 56.048 -0.406 0.000 1.285 11 H CB -0.151 29.040 29.762 -0.953 0.000 1.368 11 H HN 0.145 8.283 8.280 -0.236 0.000 0.495 12 E N -0.975 119.019 120.200 -0.344 0.000 2.051 12 E HA -0.464 nan 4.350 nan 0.000 0.192 12 E C 2.234 178.708 176.600 -0.209 0.000 0.991 12 E CA 2.932 59.142 56.400 -0.316 0.000 0.799 12 E CB -0.125 29.469 29.700 -0.176 0.000 0.748 12 E HN -0.065 8.167 8.360 -0.212 0.000 0.449 13 A N 0.154 122.899 122.820 -0.125 0.000 1.873 13 A HA -0.308 nan 4.320 nan 0.000 0.218 13 A C 2.179 179.726 177.584 -0.062 0.000 1.193 13 A CA 3.264 55.259 52.037 -0.070 0.000 0.629 13 A CB -0.809 18.171 19.000 -0.032 0.000 0.826 13 A HN 0.113 8.194 8.150 -0.113 0.000 0.447 14 L N -2.608 118.591 121.223 -0.040 0.000 2.012 14 L HA -0.475 nan 4.340 nan 0.000 0.210 14 L C 2.434 179.275 176.870 -0.049 0.000 1.073 14 L CA 3.219 58.057 54.840 -0.004 0.000 0.748 14 L CB -0.523 41.605 42.059 0.114 0.000 0.891 14 L HN -0.021 8.195 8.230 -0.023 0.000 0.431 15 V N -1.207 118.621 119.914 -0.144 0.000 2.332 15 V HA -0.466 nan 4.120 nan 0.000 0.248 15 V C 2.476 178.513 176.094 -0.096 0.000 1.055 15 V CA 3.688 65.899 62.300 -0.149 0.000 1.038 15 V CB -1.215 30.434 31.823 -0.291 0.000 0.651 15 V HN -0.213 7.832 8.190 -0.241 0.000 0.450 16 A N 0.294 123.054 122.820 -0.100 0.000 1.883 16 A HA -0.257 nan 4.320 nan 0.000 0.217 16 A C 1.589 179.146 177.584 -0.044 0.000 1.186 16 A CA 2.901 54.897 52.037 -0.067 0.000 0.624 16 A CB -0.296 18.665 19.000 -0.065 0.000 0.822 16 A HN 0.420 8.492 8.150 -0.129 0.000 0.444 17 R N -3.230 117.247 120.500 -0.038 0.000 2.276 17 R HA 0.038 nan 4.340 nan 0.000 0.203 17 R C 0.016 176.306 176.300 -0.018 0.000 1.017 17 R CA -0.635 55.450 56.100 -0.024 0.000 1.010 17 R CB -0.072 30.215 30.300 -0.021 0.000 0.900 17 R HN -0.099 8.143 8.270 -0.046 0.000 0.469 18 G N -2.888 105.900 108.800 -0.020 0.000 2.160 18 G HA2 -0.321 nan 3.960 nan 0.000 0.244 18 G HA3 -0.321 nan 3.960 nan 0.000 0.244 18 G C 0.004 174.907 174.900 0.004 0.000 1.022 18 G CA 0.522 45.617 45.100 -0.008 0.000 0.741 18 G HN -0.597 7.481 8.290 -0.031 0.194 0.508 19 L N -1.684 119.544 121.223 0.008 0.000 2.700 19 L HA 0.189 nan 4.340 nan 0.000 0.234 19 L C -0.708 176.195 176.870 0.055 0.000 1.156 19 L CA -0.853 53.998 54.840 0.019 0.000 0.946 19 L CB 0.195 42.253 42.059 -0.001 0.000 1.216 19 L HN -0.199 8.003 8.230 -0.001 0.028 0.493 20 E N -2.179 118.067 120.200 0.076 0.000 2.373 20 E HA -0.025 nan 4.350 nan 0.000 0.263 20 E C -0.077 176.596 176.600 0.121 0.000 1.073 20 E CA -0.210 56.279 56.400 0.149 0.000 0.894 20 E CB 1.081 30.884 29.700 0.172 0.000 1.008 20 E HN -0.523 7.799 8.360 0.047 0.067 0.420 21 T N 5.081 119.724 114.554 0.147 0.000 2.916 21 T HA 0.169 nan 4.350 nan 0.000 0.303 21 T C -1.837 172.900 174.700 0.062 0.000 1.025 21 T CA -0.680 61.469 62.100 0.081 0.000 1.142 21 T CB -0.332 68.571 68.868 0.058 0.000 0.947 21 T HN 0.253 8.622 8.240 0.216 0.000 0.544 22 P HA -0.080 nan 4.420 nan 0.000 0.258 22 P C -1.443 175.861 177.300 0.005 0.000 1.214 22 P CA 0.491 63.597 63.100 0.011 0.000 0.872 22 P CB -0.233 31.458 31.700 -0.014 0.000 0.890 23 L N 2.887 124.127 121.223 0.028 0.000 2.381 23 L HA 0.313 nan 4.340 nan 0.000 0.268 23 L C -0.335 176.547 176.870 0.021 0.000 0.997 23 L CA -0.607 54.247 54.840 0.023 0.000 0.818 23 L CB 2.502 44.592 42.059 0.052 0.000 1.310 23 L HN -0.009 8.249 8.230 0.047 0.000 0.416 24 R N 3.451 123.953 120.500 0.004 0.000 2.407 24 R HA 0.426 nan 4.340 nan 0.000 0.303 24 R C -1.888 174.412 176.300 -0.001 0.000 0.981 24 R CA -2.601 53.497 56.100 -0.003 0.000 0.905 24 R CB 0.306 30.596 30.300 -0.018 0.000 1.099 24 R HN 0.227 8.494 8.270 -0.004 0.000 0.459 25 P HA 0.054 nan 4.420 nan 0.000 0.267 25 P C -1.796 175.493 177.300 -0.018 0.000 1.200 25 P CA -1.186 61.913 63.100 -0.002 0.000 0.772 25 P CB -0.087 31.610 31.700 -0.005 0.000 0.855 26 P HA -0.122 nan 4.420 nan 0.000 0.243 26 P C -0.057 177.215 177.300 -0.047 0.000 1.134 26 P CA 0.330 63.425 63.100 -0.008 0.000 1.109 26 P CB -0.496 31.212 31.700 0.014 0.000 1.140 27 V N 4.435 124.294 119.914 -0.093 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.532 176.344 176.094 -0.470 0.000 1.086 27 V CA 1.998 64.144 62.300 -0.256 0.000 1.078 27 V CB -0.420 31.275 31.823 -0.214 0.000 0.668 27 V HN 0.707 8.862 8.190 -0.058 0.000 0.452 28 H N -5.055 114.028 119.070 0.021 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.334 174.007 175.328 0.021 0.000 1.235 28 H CA -1.405 54.655 56.048 0.020 0.000 1.146 28 H CB 2.470 32.244 29.762 0.020 0.000 1.859 28 H HN -0.585 7.681 8.280 0.009 0.019 0.548 29 E N 2.743 123.040 120.200 0.162 0.000 1.800 29 E HA -0.118 nan 4.350 nan 0.000 0.262 29 E C -0.838 175.810 176.600 0.080 0.000 1.219 29 E CA 0.357 56.812 56.400 0.091 0.000 1.051 29 E CB -0.987 28.753 29.700 0.066 0.000 1.074 29 E HN 0.315 8.786 8.360 0.185 0.000 0.433 30 M N 3.591 123.239 119.600 0.081 0.000 2.363 30 M HA 0.075 nan 4.480 nan 0.000 0.343 30 M C -0.430 175.902 176.300 0.053 0.000 1.165 30 M CA -0.650 54.691 55.300 0.068 0.000 1.046 30 M CB 1.678 34.327 32.600 0.081 0.000 1.648 30 M HN -0.268 8.054 8.290 0.083 0.018 0.452 31 D N 3.033 123.458 120.400 0.042 0.000 2.341 31 D HA 0.086 nan 4.640 nan 0.000 0.245 31 D C 0.410 176.736 176.300 0.042 0.000 1.106 31 D CA 0.400 54.422 54.000 0.036 0.000 0.905 31 D CB 0.997 41.813 40.800 0.026 0.000 1.202 31 D HN -0.048 8.346 8.370 0.039 0.000 0.426 32 N N 2.257 120.982 118.700 0.042 0.000 2.272 32 N HA -0.397 nan 4.740 nan 0.000 0.185 32 N C 1.847 177.384 175.510 0.045 0.000 1.014 32 N CA 3.375 56.454 53.050 0.049 0.000 0.870 32 N CB -0.183 38.332 38.487 0.046 0.000 0.975 32 N HN 0.591 8.993 8.380 0.038 0.000 0.433 33 E N -1.926 118.294 120.200 0.033 0.000 2.051 33 E HA -0.323 nan 4.350 nan 0.000 0.192 33 E C 2.254 178.871 176.600 0.028 0.000 0.991 33 E CA 4.059 60.473 56.400 0.024 0.000 0.799 33 E CB -0.442 29.266 29.700 0.013 0.000 0.748 33 E HN 0.644 9.000 8.360 0.029 0.021 0.449 34 T N -2.560 112.013 114.554 0.031 0.000 2.821 34 T HA -0.145 nan 4.350 nan 0.000 0.267 34 T C 2.126 176.855 174.700 0.048 0.000 1.046 34 T CA 3.340 65.460 62.100 0.032 0.000 1.139 34 T CB -0.785 68.101 68.868 0.030 0.000 0.871 34 T HN -0.547 7.622 8.240 0.031 0.090 0.454 35 R N 1.681 122.218 120.500 0.062 0.000 2.083 35 R HA -0.412 nan 4.340 nan 0.000 0.237 35 R C 2.213 178.568 176.300 0.091 0.000 1.137 35 R CA 3.866 60.017 56.100 0.084 0.000 0.951 35 R CB -0.234 30.120 30.300 0.091 0.000 0.851 35 R HN 0.035 8.339 8.270 0.057 0.000 0.434 36 K N -0.678 119.768 120.400 0.077 0.000 2.009 36 K HA -0.390 nan 4.320 nan 0.000 0.210 36 K C 2.548 179.187 176.600 0.065 0.000 1.049 36 K CA 3.568 59.899 56.287 0.075 0.000 0.929 36 K CB -0.236 32.297 32.500 0.056 0.000 0.714 36 K HN 0.371 8.553 8.250 0.068 0.108 0.440 37 S N -0.060 115.669 115.700 0.048 0.000 2.383 37 S HA -0.322 nan 4.470 nan 0.000 0.229 37 S C 2.272 176.884 174.600 0.021 0.000 1.030 37 S CA 3.587 61.810 58.200 0.039 0.000 1.002 37 S CB -0.577 62.634 63.200 0.020 0.000 0.829 37 S HN -0.211 8.124 8.310 0.041 0.000 0.467 38 L N 2.063 123.301 121.223 0.025 0.000 2.027 38 L HA -0.304 nan 4.340 nan 0.000 0.206 38 L C 2.189 179.075 176.870 0.026 0.000 1.074 38 L CA 2.930 57.766 54.840 -0.008 0.000 0.745 38 L CB -0.417 41.674 42.059 0.053 0.000 0.898 38 L HN -0.073 8.179 8.230 0.042 0.003 0.433 39 I N -0.771 119.876 120.570 0.128 0.000 2.179 39 I HA -0.628 nan 4.170 nan 0.000 0.242 39 I C 1.731 177.909 176.117 0.100 0.000 1.088 39 I CA 4.210 65.622 61.300 0.187 0.000 1.357 39 I CB -0.475 37.633 38.000 0.180 0.000 1.051 39 I HN 0.212 8.493 8.210 0.117 0.000 0.409 40 A N -1.287 121.560 122.820 0.045 0.000 1.908 40 A HA -0.308 nan 4.320 nan 0.000 0.218 40 A C 2.060 179.632 177.584 -0.019 0.000 1.181 40 A CA 3.468 55.510 52.037 0.009 0.000 0.627 40 A CB -1.080 17.966 19.000 0.076 0.000 0.818 40 A HN 0.619 8.803 8.150 0.057 0.000 0.445 41 G N -1.696 107.075 108.800 -0.048 0.000 2.459 41 G HA2 -0.386 nan 3.960 nan 0.000 0.217 41 G HA3 -0.386 nan 3.960 nan 0.000 0.217 41 G C 1.437 176.274 174.900 -0.105 0.000 1.183 41 G CA 2.252 47.285 45.100 -0.113 0.000 0.776 41 G HN 0.001 8.189 8.290 -0.038 0.079 0.552 42 H N 2.648 121.729 119.070 0.018 0.000 2.353 42 H HA -0.167 nan 4.556 nan 0.000 0.300 42 H C 2.627 177.960 175.328 0.008 0.000 1.090 42 H CA 3.302 59.362 56.048 0.020 0.000 1.327 42 H CB -0.182 29.603 29.762 0.039 0.000 1.383 42 H HN -0.252 7.926 8.280 -0.171 0.000 0.508 43 M N -1.220 118.445 119.600 0.107 0.000 2.159 43 M HA -0.273 nan 4.480 nan 0.000 0.263 43 M C 2.443 178.743 176.300 -0.001 0.000 1.063 43 M CA 1.935 57.256 55.300 0.034 0.000 1.110 43 M CB -1.607 30.973 32.600 -0.032 0.000 1.374 43 M HN 0.355 8.640 8.290 0.106 0.069 0.411 44 T N 2.914 117.453 114.554 -0.025 0.000 2.684 44 T HA -0.381 nan 4.350 nan 0.000 0.267 44 T C 2.250 176.945 174.700 -0.010 0.000 1.036 44 T CA 5.226 67.302 62.100 -0.041 0.000 1.148 44 T CB -0.786 68.051 68.868 -0.051 0.000 0.863 44 T HN 0.386 8.534 8.240 -0.028 0.075 0.436 45 E N 1.285 121.494 120.200 0.015 0.000 2.038 45 E HA -0.339 nan 4.350 nan 0.000 0.195 45 E C 2.282 178.901 176.600 0.032 0.000 1.000 45 E CA 3.009 59.428 56.400 0.032 0.000 0.803 45 E CB -0.606 29.135 29.700 0.069 0.000 0.750 45 E HN -0.428 7.942 8.360 0.017 0.000 0.448 46 I N 0.183 120.779 120.570 0.043 0.000 2.163 46 I HA -0.574 nan 4.170 nan 0.000 0.243 46 I C 2.306 178.434 176.117 0.019 0.000 1.085 46 I CA 3.896 65.217 61.300 0.035 0.000 1.347 46 I CB -0.164 37.864 38.000 0.046 0.000 1.044 46 I HN 0.130 8.377 8.210 0.061 0.000 0.408 47 M N -2.030 117.574 119.600 0.008 0.000 2.159 47 M HA -0.528 nan 4.480 nan 0.000 0.263 47 M C 2.320 178.619 176.300 -0.002 0.000 1.063 47 M CA 4.184 59.483 55.300 -0.003 0.000 1.110 47 M CB -0.365 32.223 32.600 -0.021 0.000 1.374 47 M HN 0.080 8.374 8.290 0.006 0.000 0.411 48 Q N -0.584 119.215 119.800 -0.001 0.000 2.119 48 Q HA -0.244 nan 4.340 nan 0.000 0.201 48 Q C 3.246 179.249 176.000 0.005 0.000 0.972 48 Q CA 2.975 58.778 55.803 0.000 0.000 0.847 48 Q CB -0.038 28.700 28.738 0.000 0.000 0.903 48 Q HN -0.141 8.049 8.270 -0.001 0.080 0.433 49 L N -0.289 120.940 121.223 0.010 0.000 2.191 49 L HA -0.288 nan 4.340 nan 0.000 0.212 49 L C 1.473 178.349 176.870 0.011 0.000 1.103 49 L CA 2.824 57.671 54.840 0.012 0.000 0.769 49 L CB -0.107 41.962 42.059 0.016 0.000 0.908 49 L HN 0.124 8.283 8.230 0.013 0.079 0.438 50 L N -4.738 116.491 121.223 0.010 0.000 2.591 50 L HA -0.022 nan 4.340 nan 0.000 0.228 50 L C -0.157 176.717 176.870 0.006 0.000 1.133 50 L CA 0.035 54.881 54.840 0.010 0.000 0.880 50 L CB -0.030 42.036 42.059 0.011 0.000 1.033 50 L HN -0.534 7.561 8.230 0.010 0.141 0.450 51 N N -3.817 114.885 118.700 0.004 0.000 2.776 51 N HA -0.338 nan 4.740 nan 0.000 0.250 51 N C -0.562 174.948 175.510 -0.000 0.000 1.112 51 N CA 1.194 54.245 53.050 0.002 0.000 0.733 51 N CB -1.714 36.776 38.487 0.003 0.000 1.097 51 N HN -0.085 8.087 8.380 0.005 0.211 0.558 52 L N -0.426 120.796 121.223 -0.002 0.000 2.380 52 L HA 0.030 nan 4.340 nan 0.000 0.273 52 L C 0.158 177.023 176.870 -0.009 0.000 1.138 52 L CA -0.053 54.783 54.840 -0.006 0.000 0.832 52 L CB 0.500 42.554 42.059 -0.009 0.000 1.124 52 L HN -0.520 7.686 8.230 -0.002 0.023 0.454 53 D N 3.654 124.049 120.400 -0.008 0.000 2.470 53 D HA -0.006 nan 4.640 nan 0.000 0.226 53 D C 0.773 177.065 176.300 -0.013 0.000 1.196 53 D CA -0.836 53.159 54.000 -0.009 0.000 0.979 53 D CB -0.675 40.121 40.800 -0.006 0.000 1.059 53 D HN 0.288 8.654 8.370 -0.007 0.000 0.515 54 L N 4.386 125.599 121.223 -0.018 0.000 2.549 54 L HA -0.207 nan 4.340 nan 0.000 0.230 54 L C 0.463 177.322 176.870 -0.019 0.000 1.162 54 L CA 1.533 56.358 54.840 -0.026 0.000 0.834 54 L CB -0.665 41.373 42.059 -0.034 0.000 0.947 54 L HN -0.147 8.050 8.230 -0.016 0.023 0.452 55 A N -2.361 120.453 122.820 -0.011 0.000 2.169 55 A HA -0.030 nan 4.320 nan 0.000 0.212 55 A C 0.106 177.687 177.584 -0.005 0.000 1.153 55 A CA -0.147 51.887 52.037 -0.006 0.000 0.756 55 A CB 0.476 19.474 19.000 -0.003 0.000 0.813 55 A HN -0.576 7.724 8.150 -0.010 -0.156 0.471 56 D N 0.055 120.450 120.400 -0.008 0.000 2.425 56 D HA -0.129 nan 4.640 nan 0.000 0.247 56 D C 1.078 177.375 176.300 -0.006 0.000 1.147 56 D CA 0.638 54.634 54.000 -0.006 0.000 0.879 56 D CB 1.579 42.374 40.800 -0.008 0.000 1.179 56 D HN -0.582 7.624 8.370 -0.011 0.157 0.456 57 D N 5.978 126.377 120.400 -0.002 0.000 2.170 57 D HA -0.429 nan 4.640 nan 0.000 0.193 57 D C 1.336 177.636 176.300 -0.000 0.000 1.004 57 D CA 3.487 57.487 54.000 0.001 0.000 0.860 57 D CB -0.328 40.473 40.800 0.001 0.000 0.931 57 D HN 0.528 8.897 8.370 -0.002 0.000 0.448 58 S N -0.630 115.067 115.700 -0.005 0.000 2.329 58 S HA -0.141 nan 4.470 nan 0.000 0.215 58 S C 2.139 176.730 174.600 -0.015 0.000 1.031 58 S CA 2.195 60.390 58.200 -0.008 0.000 0.985 58 S CB 0.255 63.449 63.200 -0.009 0.000 0.917 58 S HN -0.798 7.649 8.310 -0.005 -0.140 0.441 59 L N 1.677 122.888 121.223 -0.020 0.000 2.129 59 L HA -0.416 nan 4.340 nan 0.000 0.212 59 L C 2.297 179.137 176.870 -0.050 0.000 1.087 59 L CA 2.681 57.501 54.840 -0.033 0.000 0.757 59 L CB -0.285 41.757 42.059 -0.028 0.000 0.896 59 L HN -0.653 7.810 8.230 -0.016 -0.242 0.434 60 M N -0.557 119.022 119.600 -0.035 0.000 2.116 60 M HA -0.473 nan 4.480 nan 0.000 0.255 60 M C 1.195 177.449 176.300 -0.076 0.000 1.075 60 M CA 3.450 58.727 55.300 -0.038 0.000 1.087 60 M CB 0.009 32.610 32.600 0.001 0.000 1.340 60 M HN 0.201 8.456 8.290 -0.021 0.022 0.402 61 E N -5.221 114.958 120.200 -0.036 0.000 2.474 61 E HA 0.125 nan 4.350 nan 0.000 0.195 61 E C 1.189 177.723 176.600 -0.110 0.000 1.039 61 E CA 0.407 56.804 56.400 -0.005 0.000 0.881 61 E CB 0.389 30.171 29.700 0.138 0.000 0.970 61 E HN -0.572 7.762 8.360 -0.016 0.016 0.486 62 T N 3.328 117.807 114.554 -0.125 0.000 2.665 62 T HA -0.131 nan 4.350 nan 0.000 0.268 62 T C -0.735 173.867 174.700 -0.164 0.000 1.035 62 T CA 6.785 68.816 62.100 -0.115 0.000 1.151 62 T CB -2.269 66.547 68.868 -0.087 0.000 0.862 62 T HN -0.206 7.809 8.240 -0.109 0.160 0.438 63 P HA -0.198 nan 4.420 nan 0.000 0.216 63 P C 1.734 178.929 177.300 -0.176 0.000 1.150 63 P CA 3.463 66.423 63.100 -0.233 0.000 0.837 63 P CB -0.299 31.233 31.700 -0.280 0.000 0.786 64 H N -1.506 117.532 119.070 -0.054 0.000 2.299 64 H HA -0.241 nan 4.556 nan 0.000 0.302 64 H C 2.579 177.869 175.328 -0.065 0.000 1.078 64 H CA 3.587 59.605 56.048 -0.049 0.000 1.323 64 H CB -0.199 29.542 29.762 -0.035 0.000 1.381 64 H HN -0.560 7.289 8.280 -0.535 0.111 0.498 65 R N -0.548 119.978 120.500 0.042 0.000 2.091 65 R HA -0.403 nan 4.340 nan 0.000 0.238 65 R C 2.662 178.911 176.300 -0.084 0.000 1.136 65 R CA 3.664 59.755 56.100 -0.016 0.000 0.959 65 R CB -0.248 30.036 30.300 -0.027 0.000 0.856 65 R HN -0.077 8.216 8.270 0.039 0.000 0.437 66 I N -0.778 119.700 120.570 -0.153 0.000 2.202 66 I HA -0.464 nan 4.170 nan 0.000 0.242 66 I C 1.364 177.238 176.117 -0.404 0.000 1.091 66 I CA 3.713 64.817 61.300 -0.328 0.000 1.368 66 I CB -0.346 37.425 38.000 -0.383 0.000 1.058 66 I HN 0.322 8.452 8.210 -0.133 0.000 0.410 67 A N -0.501 122.188 122.820 -0.218 0.000 1.883 67 A HA -0.401 nan 4.320 nan 0.000 0.217 67 A C 1.556 179.136 177.584 -0.008 0.000 1.186 67 A CA 3.535 55.518 52.037 -0.091 0.000 0.624 67 A CB -1.073 17.928 19.000 0.002 0.000 0.822 67 A HN -0.061 7.997 8.150 -0.154 0.000 0.444 68 K N -1.187 119.207 120.400 -0.009 0.000 2.026 68 K HA -0.351 nan 4.320 nan 0.000 0.208 68 K C 1.899 178.506 176.600 0.012 0.000 1.048 68 K CA 3.064 59.358 56.287 0.012 0.000 0.929 68 K CB -0.040 32.462 32.500 0.004 0.000 0.713 68 K HN -0.160 8.080 8.250 -0.016 0.000 0.439 69 M N 0.014 119.600 119.600 -0.024 0.000 2.065 69 M HA -0.461 nan 4.480 nan 0.000 0.259 69 M C 2.535 178.866 176.300 0.052 0.000 1.069 69 M CA 3.777 59.066 55.300 -0.019 0.000 1.110 69 M CB 0.006 32.575 32.600 -0.052 0.000 1.328 69 M HN -0.105 8.042 8.290 -0.060 0.107 0.405 70 Y N -2.368 117.876 120.300 -0.093 0.000 2.070 70 Y HA -0.401 nan 4.550 nan 0.000 0.280 70 Y C 2.751 178.701 175.900 0.082 0.000 1.148 70 Y CA 1.630 59.708 58.100 -0.037 0.000 1.125 70 Y CB -1.297 37.292 38.460 0.215 0.000 0.975 70 Y HN 0.037 8.375 8.280 0.097 0.000 0.492 71 V N -0.957 119.118 119.914 0.267 0.000 2.270 71 V HA -0.396 nan 4.120 nan 0.000 0.245 71 V C 1.727 177.879 176.094 0.096 0.000 1.043 71 V CA 3.385 65.789 62.300 0.172 0.000 1.014 71 V CB -0.679 31.226 31.823 0.135 0.000 0.645 71 V HN -0.229 8.113 8.190 0.253 0.000 0.447 72 D N -3.271 117.165 120.400 0.060 0.000 2.216 72 D HA 0.060 nan 4.640 nan 0.000 0.208 72 D C 0.896 177.195 176.300 -0.002 0.000 0.960 72 D CA 2.068 56.084 54.000 0.026 0.000 0.861 72 D CB 0.507 41.316 40.800 0.016 0.000 0.985 72 D HN 0.100 8.403 8.370 0.062 0.105 0.493 73 E N -0.751 119.435 120.200 -0.024 0.000 2.611 73 E HA 0.100 nan 4.350 nan 0.000 0.284 73 E C 2.299 178.820 176.600 -0.131 0.000 0.800 73 E CA 0.692 57.050 56.400 -0.069 0.000 1.264 73 E CB 1.000 30.655 29.700 -0.075 0.000 1.735 73 E HN -0.512 7.748 8.360 -0.009 0.094 0.526 74 I N -2.835 117.591 120.570 -0.241 0.000 2.502 74 I HA -0.342 nan 4.170 nan 0.000 0.258 74 I C 0.315 176.168 176.117 -0.441 0.000 1.172 74 I CA 2.900 63.948 61.300 -0.420 0.000 1.430 74 I CB 0.114 37.728 38.000 -0.643 0.000 1.086 74 I HN -0.460 7.618 8.210 -0.220 0.000 0.440 75 F N -3.980 115.885 119.950 -0.142 0.000 2.683 75 F HA 0.413 nan 4.527 nan 0.000 0.306 75 F C 0.789 176.486 175.800 -0.172 0.000 1.102 75 F CA -2.932 54.951 58.000 -0.195 0.000 1.244 75 F CB -0.164 38.706 39.000 -0.216 0.000 1.029 75 F HN -0.633 7.532 8.300 -0.173 0.031 0.545 76 S N 2.586 118.283 115.700 -0.005 0.000 2.440 76 S HA -0.265 nan 4.470 nan 0.000 0.238 76 S C 2.641 177.156 174.600 -0.142 0.000 1.010 76 S CA 3.514 61.694 58.200 -0.034 0.000 0.972 76 S CB -0.746 62.441 63.200 -0.021 0.000 0.774 76 S HN 0.174 8.303 8.310 -0.042 0.156 0.501 77 G N 1.631 110.229 108.800 -0.338 0.000 2.498 77 G HA2 -0.195 nan 3.960 nan 0.000 0.219 77 G HA3 -0.195 nan 3.960 nan 0.000 0.219 77 G C 0.378 174.772 174.900 -0.844 0.000 1.119 77 G CA 1.460 45.994 45.100 -0.943 0.000 0.766 77 G HN 0.188 8.283 8.290 -0.248 0.046 0.552 78 L N -2.178 118.825 121.223 -0.368 0.000 2.362 78 L HA -0.228 nan 4.340 nan 0.000 0.219 78 L C -0.104 176.693 176.870 -0.122 0.000 1.134 78 L CA 1.091 55.796 54.840 -0.225 0.000 0.807 78 L CB -0.045 41.943 42.059 -0.118 0.000 0.927 78 L HN -0.466 7.471 8.230 -0.237 0.150 0.447 79 D N -1.731 118.625 120.400 -0.072 0.000 2.392 79 D HA 0.152 nan 4.640 nan 0.000 0.228 79 D C -0.080 176.306 176.300 0.144 0.000 1.074 79 D CA -1.796 52.238 54.000 0.056 0.000 0.838 79 D CB 0.639 41.477 40.800 0.064 0.000 1.067 79 D HN -0.679 7.480 8.370 -0.101 0.151 0.511 80 Y N 5.508 125.901 120.300 0.155 0.000 2.651 80 Y HA -0.347 nan 4.550 nan 0.000 0.296 80 Y C 0.991 176.938 175.900 0.078 0.000 1.150 80 Y CA 2.331 60.527 58.100 0.159 0.000 1.348 80 Y CB -0.526 37.922 38.460 -0.019 0.000 0.983 80 Y HN 0.562 9.063 8.280 0.368 0.000 0.555 81 A N -0.265 122.664 122.820 0.181 0.000 2.119 81 A HA -0.184 nan 4.320 nan 0.000 0.217 81 A C 0.869 178.510 177.584 0.093 0.000 1.153 81 A CA 2.188 54.291 52.037 0.110 0.000 0.692 81 A CB -0.848 18.200 19.000 0.080 0.000 0.799 81 A HN -0.198 8.283 8.150 0.173 -0.227 0.458 82 N N -2.469 116.307 118.700 0.126 0.000 2.270 82 N HA 0.046 nan 4.740 nan 0.000 0.198 82 N C -0.842 174.645 175.510 -0.038 0.000 1.117 82 N CA -0.386 52.724 53.050 0.100 0.000 0.845 82 N CB 0.963 39.555 38.487 0.175 0.000 0.980 82 N HN -0.259 8.069 8.380 0.181 0.162 0.486 83 F N 2.364 122.084 119.950 -0.383 0.000 2.529 83 F HA 0.037 nan 4.527 nan 0.000 0.365 83 F C -1.233 174.324 175.800 -0.405 0.000 1.102 83 F CA -2.079 55.424 58.000 -0.828 0.000 1.271 83 F CB 1.002 39.628 39.000 -0.623 0.000 1.120 83 F HN -0.664 7.493 8.300 0.064 0.182 0.579 84 P HA 0.051 nan 4.420 nan 0.000 0.272 84 P C -2.259 174.931 177.300 -0.184 0.000 1.230 84 P CA -0.496 62.354 63.100 -0.417 0.000 0.788 84 P CB 1.005 32.419 31.700 -0.476 0.000 0.949 85 K N -0.329 120.018 120.400 -0.089 0.000 2.312 85 K HA 0.053 nan 4.320 nan 0.000 0.287 85 K C -0.664 175.922 176.600 -0.023 0.000 1.062 85 K CA -0.345 55.933 56.287 -0.015 0.000 0.934 85 K CB 0.489 32.981 32.500 -0.014 0.000 1.027 85 K HN 0.160 8.349 8.250 -0.101 0.000 0.478 86 I N 3.255 123.838 120.570 0.023 0.000 2.385 86 I HA 0.059 nan 4.170 nan 0.000 0.294 86 I C -0.802 175.325 176.117 0.017 0.000 0.988 86 I CA -0.781 60.530 61.300 0.019 0.000 1.265 86 I CB 1.533 39.575 38.000 0.071 0.000 1.388 86 I HN 0.252 8.500 8.210 0.063 0.000 0.480 87 T N 4.937 119.495 114.554 0.007 0.000 2.841 87 T HA 0.346 nan 4.350 nan 0.000 0.285 87 T C -1.741 172.967 174.700 0.014 0.000 0.991 87 T CA -1.197 60.909 62.100 0.011 0.000 0.966 87 T CB 1.640 70.512 68.868 0.008 0.000 0.962 87 T HN 0.121 8.360 8.240 -0.002 0.000 0.438 88 L N 3.373 124.608 121.223 0.019 0.000 2.362 88 L HA 0.956 nan 4.340 nan 0.000 0.271 88 L C -0.595 176.293 176.870 0.030 0.000 1.002 88 L CA -1.298 53.558 54.840 0.027 0.000 0.818 88 L CB 2.532 44.606 42.059 0.025 0.000 1.298 88 L HN 0.163 8.405 8.230 0.019 0.000 0.420 89 I N -1.636 118.958 120.570 0.040 0.000 2.562 89 I HA 0.446 nan 4.170 nan 0.000 0.301 89 I C -1.018 175.124 176.117 0.041 0.000 1.003 89 I CA -1.896 59.426 61.300 0.036 0.000 1.127 89 I CB 3.042 41.063 38.000 0.036 0.000 1.304 89 I HN 0.880 9.121 8.210 0.050 0.000 0.446 90 E N 4.161 124.381 120.200 0.033 0.000 2.415 90 E HA -0.243 nan 4.350 nan 0.000 0.263 90 E C -0.274 176.347 176.600 0.036 0.000 0.995 90 E CA 0.380 56.799 56.400 0.032 0.000 0.915 90 E CB 0.673 30.387 29.700 0.024 0.000 0.951 90 E HN 0.429 8.805 8.360 0.028 0.000 0.449 91 N N 8.016 126.740 118.700 0.040 0.000 3.103 91 N HA -0.063 nan 4.740 nan 0.000 0.305 91 N C 0.472 175.998 175.510 0.026 0.000 1.232 91 N CA -0.712 52.362 53.050 0.039 0.000 1.190 91 N CB -1.057 37.458 38.487 0.046 0.000 1.461 91 N HN 0.269 8.674 8.380 0.042 0.000 0.538 92 K N 3.838 124.252 120.400 0.022 0.000 2.228 92 K HA -0.164 nan 4.320 nan 0.000 0.202 92 K C 0.711 177.319 176.600 0.013 0.000 1.051 92 K CA 2.719 59.016 56.287 0.016 0.000 0.960 92 K CB 0.004 32.513 32.500 0.015 0.000 0.743 92 K HN 0.233 8.443 8.250 0.025 0.055 0.458 93 M N -3.715 115.893 119.600 0.014 0.000 2.629 93 M HA -0.127 nan 4.480 nan 0.000 0.257 93 M C -0.623 175.680 176.300 0.006 0.000 1.071 93 M CA 0.103 55.409 55.300 0.010 0.000 1.077 93 M CB -0.466 32.140 32.600 0.010 0.000 1.423 93 M HN -0.531 7.747 8.290 0.018 0.023 0.508 94 K N -4.198 116.207 120.400 0.008 0.000 3.150 94 K HA -0.391 nan 4.320 nan 0.000 0.267 94 K C -0.589 176.010 176.600 -0.002 0.000 1.028 94 K CA -0.068 56.222 56.287 0.005 0.000 0.753 94 K CB -2.644 29.858 32.500 0.003 0.000 1.288 94 K HN -0.513 7.611 8.250 0.012 0.133 0.473 95 V N -0.344 119.567 119.914 -0.005 0.000 2.479 95 V HA -0.116 nan 4.120 nan 0.000 0.281 95 V C -0.065 176.013 176.094 -0.026 0.000 1.031 95 V CA 1.334 63.622 62.300 -0.020 0.000 1.038 95 V CB -0.044 31.759 31.823 -0.033 0.000 0.981 95 V HN -0.266 8.254 8.190 0.003 -0.329 0.478 96 D N 3.793 124.175 120.400 -0.030 0.000 2.513 96 D HA 0.045 nan 4.640 nan 0.000 0.222 96 D C -0.489 175.783 176.300 -0.046 0.000 1.210 96 D CA -0.216 53.765 54.000 -0.033 0.000 0.825 96 D CB 0.749 41.535 40.800 -0.024 0.000 1.037 96 D HN 0.288 8.642 8.370 -0.028 0.000 0.506 97 E N 0.038 120.207 120.200 -0.052 0.000 2.244 97 E HA 0.159 nan 4.350 nan 0.000 0.266 97 E C -0.997 175.561 176.600 -0.070 0.000 0.914 97 E CA -1.432 54.939 56.400 -0.049 0.000 0.794 97 E CB 1.978 31.661 29.700 -0.028 0.000 1.210 97 E HN -0.388 7.881 8.360 -0.055 0.058 0.414 98 M N -1.293 118.289 119.600 -0.030 0.000 2.245 98 M HA 0.170 nan 4.480 nan 0.000 0.344 98 M C -0.501 175.758 176.300 -0.068 0.000 1.170 98 M CA 0.680 55.972 55.300 -0.013 0.000 1.135 98 M CB 0.719 33.449 32.600 0.217 0.000 1.574 98 M HN -0.019 8.266 8.290 -0.009 0.000 0.452 99 V N 4.023 123.811 119.914 -0.210 0.000 2.435 99 V HA 0.313 nan 4.120 nan 0.000 0.290 99 V C -1.021 175.061 176.094 -0.021 0.000 1.030 99 V CA -0.561 61.642 62.300 -0.162 0.000 0.881 99 V CB 1.129 32.754 31.823 -0.329 0.000 0.983 99 V HN 0.768 8.736 8.190 -0.370 0.000 0.445 100 T N 7.702 122.285 114.554 0.048 0.000 2.812 100 T HA 0.473 nan 4.350 nan 0.000 0.282 100 T C -1.009 173.735 174.700 0.074 0.000 0.990 100 T CA -0.689 61.471 62.100 0.100 0.000 0.960 100 T CB 1.204 70.147 68.868 0.126 0.000 0.948 100 T HN 0.176 8.434 8.240 0.030 0.000 0.438 101 V N 8.442 128.411 119.914 0.092 0.000 2.328 101 V HA 0.382 nan 4.120 nan 0.000 0.278 101 V C -1.560 174.560 176.094 0.044 0.000 1.021 101 V CA -1.052 61.283 62.300 0.059 0.000 0.838 101 V CB 0.893 32.760 31.823 0.074 0.000 0.999 101 V HN 1.079 9.342 8.190 0.121 0.000 0.447 102 R N 4.884 125.380 120.500 -0.006 0.000 2.787 102 R HA 0.509 nan 4.340 nan 0.000 0.271 102 R C -0.404 175.881 176.300 -0.026 0.000 0.993 102 R CA -1.297 54.783 56.100 -0.032 0.000 0.993 102 R CB 1.860 32.071 30.300 -0.148 0.000 1.155 102 R HN 0.285 8.541 8.270 -0.024 0.000 0.486 103 D N -2.478 117.918 120.400 -0.006 0.000 2.723 103 D HA -0.363 nan 4.640 nan 0.000 0.236 103 D C -0.260 176.045 176.300 0.009 0.000 1.138 103 D CA 1.468 55.471 54.000 0.006 0.000 0.676 103 D CB -1.611 39.192 40.800 0.006 0.000 1.069 103 D HN 0.072 8.444 8.370 0.003 0.000 0.430 104 I N -0.520 120.059 120.570 0.016 0.000 2.517 104 I HA -0.140 nan 4.170 nan 0.000 0.285 104 I C 0.275 176.400 176.117 0.013 0.000 1.106 104 I CA 0.432 61.742 61.300 0.016 0.000 1.402 104 I CB 0.169 38.184 38.000 0.025 0.000 1.399 104 I HN 0.023 8.246 8.210 0.022 0.000 0.535 105 T N 9.552 124.111 114.554 0.008 0.000 2.908 105 T HA -0.010 nan 4.350 nan 0.000 0.301 105 T C -0.872 173.830 174.700 0.003 0.000 1.019 105 T CA 1.361 63.463 62.100 0.003 0.000 1.152 105 T CB -0.287 68.580 68.868 -0.002 0.000 0.966 105 T HN 0.389 8.633 8.240 0.006 0.000 0.540 106 L N 8.202 129.425 121.223 0.001 0.000 2.441 106 L HA 0.499 nan 4.340 nan 0.000 0.270 106 L C -2.410 174.452 176.870 -0.013 0.000 0.973 106 L CA -0.222 54.617 54.840 -0.001 0.000 0.842 106 L CB 3.743 45.807 42.059 0.009 0.000 1.239 106 L HN 0.283 8.513 8.230 0.000 0.000 0.406 107 T N 1.651 116.191 114.554 -0.023 0.000 2.840 107 T HA 0.561 nan 4.350 nan 0.000 0.287 107 T C -1.488 173.183 174.700 -0.048 0.000 0.991 107 T CA -1.714 60.363 62.100 -0.038 0.000 0.964 107 T CB 0.866 69.705 68.868 -0.049 0.000 0.954 107 T HN 0.104 8.330 8.240 -0.023 0.000 0.438 108 S N 3.203 118.875 115.700 -0.047 0.000 2.851 108 S HA 0.659 nan 4.470 nan 0.000 0.317 108 S C -1.847 172.730 174.600 -0.039 0.000 1.144 108 S CA -2.133 56.043 58.200 -0.041 0.000 0.862 108 S CB 1.862 65.053 63.200 -0.015 0.000 1.259 108 S HN 0.666 8.949 8.310 -0.045 0.000 0.564 109 T N 2.968 117.518 114.554 -0.007 0.000 2.881 109 T HA 0.558 nan 4.350 nan 0.000 0.290 109 T C -1.205 173.550 174.700 0.092 0.000 1.000 109 T CA -0.543 61.569 62.100 0.020 0.000 0.978 109 T CB 2.235 71.090 68.868 -0.021 0.000 0.997 109 T HN -0.089 8.158 8.240 0.011 0.000 0.443 110 S N 5.543 121.348 115.700 0.175 0.000 2.531 110 S HA 0.247 nan 4.470 nan 0.000 0.279 110 S C 1.258 176.046 174.600 0.313 0.000 1.305 110 S CA 0.065 58.432 58.200 0.278 0.000 1.058 110 S CB 0.992 64.419 63.200 0.378 0.000 0.899 110 S HN 0.855 9.163 8.310 0.176 0.107 0.493 111 E N 5.876 126.236 120.200 0.267 0.000 2.347 111 E HA -0.233 nan 4.350 nan 0.000 0.196 111 E C 0.897 177.585 176.600 0.147 0.000 1.008 111 E CA 2.053 58.587 56.400 0.224 0.000 0.852 111 E CB -0.264 29.455 29.700 0.032 0.000 0.783 111 E HN 0.552 9.067 8.360 0.258 0.000 0.505 112 H N -2.348 116.784 119.070 0.104 0.000 2.436 112 H HA -0.079 nan 4.556 nan 0.000 0.294 112 H C 0.711 175.841 175.328 -0.330 0.000 1.048 112 H CA 2.454 58.426 56.048 -0.127 0.000 1.353 112 H CB 0.610 30.282 29.762 -0.150 0.000 1.414 112 H HN 0.136 8.628 8.280 0.446 0.055 0.536 113 H N -4.085 115.161 119.070 0.294 0.000 3.540 113 H HA 0.102 nan 4.556 nan 0.000 0.259 113 H C -0.424 175.105 175.328 0.334 0.000 1.197 113 H CA -0.926 55.252 56.048 0.217 0.000 1.136 113 H CB 2.458 32.331 29.762 0.185 0.000 1.605 113 H HN -0.834 7.706 8.280 0.433 0.000 0.657 114 F N -1.089 118.977 119.950 0.193 0.000 3.027 114 F HA -0.384 nan 4.527 nan 0.000 0.276 114 F C -1.171 174.733 175.800 0.173 0.000 0.967 114 F CA 1.218 59.321 58.000 0.172 0.000 0.929 114 F CB -3.048 36.036 39.000 0.141 0.000 0.873 114 F HN -0.263 8.457 8.300 0.700 0.000 0.787 115 V N -0.873 119.233 119.914 0.321 0.000 2.864 115 V HA 0.210 nan 4.120 nan 0.000 0.314 115 V C -0.009 176.178 176.094 0.155 0.000 1.073 115 V CA -1.566 60.865 62.300 0.217 0.000 0.956 115 V CB 3.657 35.618 31.823 0.229 0.000 1.023 115 V HN -0.719 7.686 8.190 0.357 0.000 0.435 116 T N 6.887 121.489 114.554 0.079 0.000 2.933 116 T HA -0.031 nan 4.350 nan 0.000 0.306 116 T C -0.794 173.989 174.700 0.139 0.000 1.045 116 T CA 2.300 64.416 62.100 0.027 0.000 1.143 116 T CB -0.334 68.436 68.868 -0.163 0.000 1.003 116 T HN 0.434 8.703 8.240 0.047 0.000 0.540 117 I N 6.175 126.770 120.570 0.042 0.000 2.439 117 I HA 0.400 nan 4.170 nan 0.000 0.285 117 I C -2.530 173.577 176.117 -0.016 0.000 1.021 117 I CA -0.677 60.589 61.300 -0.056 0.000 1.091 117 I CB 2.698 40.584 38.000 -0.190 0.000 1.242 117 I HN 0.443 8.651 8.210 -0.004 0.000 0.439 118 D N 7.921 128.351 120.400 0.049 0.000 2.408 118 D HA 0.781 nan 4.640 nan 0.000 0.243 118 D C -1.702 174.604 176.300 0.010 0.000 1.075 118 D CA -1.781 52.250 54.000 0.052 0.000 0.832 118 D CB 3.058 43.949 40.800 0.151 0.000 1.162 118 D HN 0.334 8.750 8.370 0.077 0.000 0.515 119 G N 3.216 112.012 108.800 -0.007 0.000 2.706 119 G HA2 0.675 nan 3.960 nan 0.000 0.307 119 G HA3 0.675 nan 3.960 nan 0.000 0.307 119 G C -2.957 171.942 174.900 -0.002 0.000 1.307 119 G CA 0.226 45.320 45.100 -0.010 0.000 0.790 119 G HN 0.750 9.035 8.290 -0.007 0.000 0.503 120 K N -1.854 118.546 120.400 0.001 0.000 2.501 120 K HA 0.746 nan 4.320 nan 0.000 0.252 120 K C -2.218 174.393 176.600 0.019 0.000 0.934 120 K CA -1.149 55.142 56.287 0.008 0.000 0.797 120 K CB 4.896 37.398 32.500 0.003 0.000 1.270 120 K HN 0.590 8.839 8.250 -0.001 0.000 0.431 121 A N 2.870 125.707 122.820 0.028 0.000 2.325 121 A HA 0.880 nan 4.320 nan 0.000 0.333 121 A C -1.804 175.813 177.584 0.055 0.000 1.155 121 A CA -2.016 50.048 52.037 0.045 0.000 0.814 121 A CB 2.817 21.845 19.000 0.047 0.000 1.206 121 A HN 0.729 8.894 8.150 0.024 0.000 0.482 122 T N 3.599 118.206 114.554 0.088 0.000 2.847 122 T HA 0.613 nan 4.350 nan 0.000 0.291 122 T C -1.685 173.134 174.700 0.198 0.000 0.998 122 T CA -0.075 62.099 62.100 0.123 0.000 0.967 122 T CB 1.201 70.127 68.868 0.096 0.000 0.954 122 T HN 0.484 8.784 8.240 0.100 0.000 0.441 123 V N 6.849 126.848 119.914 0.143 0.000 2.628 123 V HA 0.961 nan 4.120 nan 0.000 0.306 123 V C -2.315 173.831 176.094 0.087 0.000 1.045 123 V CA -1.867 60.477 62.300 0.073 0.000 0.905 123 V CB 3.269 35.116 31.823 0.039 0.000 0.997 123 V HN 0.828 9.090 8.190 0.120 0.000 0.436 124 A N 4.887 127.651 122.820 -0.092 0.000 2.549 124 A HA 1.084 nan 4.320 nan 0.000 0.297 124 A C -3.007 174.511 177.584 -0.111 0.000 1.061 124 A CA -0.971 51.029 52.037 -0.062 0.000 0.690 124 A CB 3.431 22.383 19.000 -0.081 0.000 1.287 124 A HN 0.544 8.516 8.150 -0.298 0.000 0.402 125 Y N -2.629 117.658 120.300 -0.022 0.000 2.638 125 Y HA 0.851 nan 4.550 nan 0.000 0.335 125 Y C -3.041 172.995 175.900 0.227 0.000 1.155 125 Y CA -2.416 55.752 58.100 0.114 0.000 1.046 125 Y CB 2.862 41.343 38.460 0.035 0.000 1.303 125 Y HN 0.594 8.912 8.280 0.064 0.000 0.460 126 I N 1.736 122.428 120.570 0.203 0.000 2.328 126 I HA 0.269 nan 4.170 nan 0.000 0.287 126 I C -2.193 173.952 176.117 0.046 0.000 1.012 126 I CA -3.043 58.256 61.300 -0.002 0.000 1.195 126 I CB 0.271 38.271 38.000 0.000 0.000 1.350 126 I HN -0.376 8.093 8.210 0.432 0.000 0.464 127 P HA -0.122 nan 4.420 nan 0.000 0.264 127 P C -2.092 175.262 177.300 0.091 0.000 1.183 127 P CA 0.084 63.241 63.100 0.096 0.000 0.763 127 P CB 0.464 32.167 31.700 0.005 0.000 0.807 128 K N 5.233 125.706 120.400 0.123 0.000 3.784 128 K HA 0.013 nan 4.320 nan 0.000 0.226 128 K C 0.326 176.963 176.600 0.062 0.000 1.180 128 K CA 0.548 56.880 56.287 0.074 0.000 1.557 128 K CB 1.238 33.781 32.500 0.073 0.000 2.225 128 K HN 0.235 8.590 8.250 0.175 0.000 0.479 129 D N -2.265 118.170 120.400 0.060 0.000 2.271 129 D HA 0.138 nan 4.640 nan 0.000 0.206 129 D C -0.810 175.523 176.300 0.055 0.000 0.967 129 D CA 1.742 55.770 54.000 0.047 0.000 0.867 129 D CB 1.338 42.159 40.800 0.036 0.000 0.960 129 D HN 0.309 8.717 8.370 0.063 0.000 0.509 130 S N -3.818 111.928 115.700 0.076 0.000 2.595 130 S HA 0.621 nan 4.470 nan 0.000 0.281 130 S C -1.641 173.044 174.600 0.141 0.000 1.117 130 S CA -1.143 57.107 58.200 0.083 0.000 0.873 130 S CB 3.361 66.596 63.200 0.058 0.000 1.108 130 S HN -0.482 7.882 8.310 0.090 0.000 0.477 131 V N 0.335 120.330 119.914 0.135 0.000 2.417 131 V HA 0.518 nan 4.120 nan 0.000 0.291 131 V C -1.318 174.864 176.094 0.146 0.000 1.024 131 V CA -1.077 61.346 62.300 0.205 0.000 0.861 131 V CB 1.859 33.765 31.823 0.139 0.000 0.985 131 V HN 0.641 8.888 8.190 0.095 0.000 0.436 132 I N 6.856 127.515 120.570 0.149 0.000 2.532 132 I HA 0.419 nan 4.170 nan 0.000 0.292 132 I C -0.301 175.853 176.117 0.062 0.000 1.014 132 I CA -1.400 59.920 61.300 0.032 0.000 1.340 132 I CB 2.744 40.676 38.000 -0.114 0.000 1.422 132 I HN 0.029 8.415 8.210 0.293 0.000 0.528 133 G N 5.496 114.314 108.800 0.030 0.000 2.343 133 G HA2 -0.030 nan 3.960 nan 0.000 0.254 133 G HA3 -0.030 nan 3.960 nan 0.000 0.254 133 G C 0.843 175.762 174.900 0.031 0.000 1.277 133 G CA -0.303 44.816 45.100 0.031 0.000 0.909 133 G HN 0.020 8.319 8.290 0.015 0.000 0.502 134 L N 3.953 125.205 121.223 0.047 0.000 2.010 134 L HA -0.607 nan 4.340 nan 0.000 0.219 134 L C 1.832 178.716 176.870 0.023 0.000 1.077 134 L CA 3.317 58.186 54.840 0.049 0.000 0.773 134 L CB -0.250 41.838 42.059 0.047 0.000 0.892 134 L HN 0.370 8.631 8.230 0.052 0.000 0.436 135 S N -3.442 112.263 115.700 0.009 0.000 2.419 135 S HA -0.321 nan 4.470 nan 0.000 0.233 135 S C 1.994 176.581 174.600 -0.022 0.000 1.016 135 S CA 2.501 60.698 58.200 -0.006 0.000 0.974 135 S CB -0.575 62.618 63.200 -0.011 0.000 0.786 135 S HN -0.060 8.257 8.310 0.010 0.000 0.492 136 K N 1.536 121.920 120.400 -0.028 0.000 2.103 136 K HA -0.244 nan 4.320 nan 0.000 0.207 136 K C 2.203 178.770 176.600 -0.055 0.000 1.048 136 K CA 1.990 58.243 56.287 -0.056 0.000 0.930 136 K CB -0.906 31.563 32.500 -0.051 0.000 0.716 136 K HN -0.245 7.866 8.250 -0.015 0.130 0.444 137 I N -0.277 120.275 120.570 -0.029 0.000 2.179 137 I HA -0.563 nan 4.170 nan 0.000 0.242 137 I C 1.473 177.590 176.117 -0.000 0.000 1.088 137 I CA 3.839 65.129 61.300 -0.016 0.000 1.357 137 I CB -0.566 37.437 38.000 0.006 0.000 1.051 137 I HN -0.500 7.685 8.210 -0.017 0.015 0.409 138 N N -0.395 118.304 118.700 -0.001 0.000 2.069 138 N HA -0.371 nan 4.740 nan 0.000 0.191 138 N C 2.380 177.884 175.510 -0.009 0.000 1.031 138 N CA 3.739 56.790 53.050 0.002 0.000 0.852 138 N CB -0.222 38.264 38.487 -0.002 0.000 1.018 138 N HN -0.760 7.620 8.380 -0.001 0.000 0.423 139 R N -0.325 120.150 120.500 -0.041 0.000 2.081 139 R HA -0.300 nan 4.340 nan 0.000 0.235 139 R C 2.559 178.805 176.300 -0.089 0.000 1.131 139 R CA 3.391 59.444 56.100 -0.078 0.000 0.960 139 R CB -0.171 30.052 30.300 -0.128 0.000 0.856 139 R HN 0.103 8.347 8.270 -0.043 0.000 0.436 140 I N -0.208 120.309 120.570 -0.087 0.000 2.226 140 I HA -0.469 nan 4.170 nan 0.000 0.245 140 I C 1.764 178.012 176.117 0.219 0.000 1.100 140 I CA 4.246 65.539 61.300 -0.011 0.000 1.374 140 I CB -0.260 37.772 38.000 0.054 0.000 1.057 140 I HN 0.149 8.309 8.210 -0.084 0.000 0.413 141 V N 0.172 120.175 119.914 0.149 0.000 2.233 141 V HA -0.595 nan 4.120 nan 0.000 0.247 141 V C 1.891 178.069 176.094 0.141 0.000 1.050 141 V CA 4.764 67.160 62.300 0.161 0.000 1.010 141 V CB -0.934 30.938 31.823 0.082 0.000 0.637 141 V HN -0.077 8.161 8.190 0.081 0.000 0.444 142 Q N -0.448 119.394 119.800 0.069 0.000 2.135 142 Q HA -0.411 nan 4.340 nan 0.000 0.204 142 Q C 2.071 178.082 176.000 0.017 0.000 0.981 142 Q CA 3.213 59.033 55.803 0.028 0.000 0.856 142 Q CB -0.046 28.692 28.738 -0.000 0.000 0.902 142 Q HN -0.278 8.021 8.270 0.048 0.000 0.425 143 F N 1.441 121.299 119.950 -0.153 0.000 2.046 143 F HA -0.415 nan 4.527 nan 0.000 0.297 143 F C 2.113 177.736 175.800 -0.295 0.000 1.123 143 F CA 3.532 61.344 58.000 -0.313 0.000 1.199 143 F CB -0.028 38.630 39.000 -0.570 0.000 0.972 143 F HN -0.143 8.134 8.300 0.114 0.091 0.474 144 F N -2.701 117.184 119.950 -0.108 0.000 2.293 144 F HA -0.357 nan 4.527 nan 0.000 0.300 144 F C 0.869 176.574 175.800 -0.159 0.000 1.086 144 F CA 2.899 60.782 58.000 -0.195 0.000 1.375 144 F CB -0.573 38.441 39.000 0.024 0.000 1.045 144 F HN -0.428 8.002 8.300 0.216 0.000 0.516 145 A N -3.120 119.730 122.820 0.050 0.000 1.969 145 A HA -0.165 nan 4.320 nan 0.000 0.218 145 A C 1.480 179.031 177.584 -0.055 0.000 1.169 145 A CA 1.709 53.753 52.037 0.011 0.000 0.635 145 A CB -0.026 18.981 19.000 0.012 0.000 0.810 145 A HN -0.185 7.907 8.150 0.085 0.109 0.445 146 Q N -1.758 117.963 119.800 -0.131 0.000 3.141 146 Q HA -0.067 nan 4.340 nan 0.000 0.304 146 Q C -1.332 174.607 176.000 -0.101 0.000 1.305 146 Q CA -0.636 55.082 55.803 -0.141 0.000 0.929 146 Q CB -2.151 26.480 28.738 -0.179 0.000 1.701 146 Q HN -0.344 7.709 8.270 -0.167 0.117 0.483 147 R N -1.098 119.398 120.500 -0.007 0.000 2.716 147 R HA 0.307 nan 4.340 nan 0.000 0.271 147 R C -3.164 173.148 176.300 0.021 0.000 1.028 147 R CA -2.676 53.431 56.100 0.011 0.000 0.883 147 R CB 2.346 32.582 30.300 -0.108 0.000 1.250 147 R HN -0.152 8.048 8.270 -0.004 0.067 0.465 148 P HA -0.014 nan 4.420 nan 0.000 0.275 148 P C -1.750 175.522 177.300 -0.048 0.000 1.276 148 P CA -0.011 62.969 63.100 -0.200 0.000 0.782 148 P CB 0.282 31.714 31.700 -0.447 0.000 0.851 149 Q N 4.562 124.384 119.800 0.036 0.000 2.385 149 Q HA 0.412 nan 4.340 nan 0.000 0.262 149 Q C -1.529 174.557 176.000 0.143 0.000 1.050 149 Q CA -1.811 54.036 55.803 0.074 0.000 0.903 149 Q CB 4.332 33.112 28.738 0.071 0.000 1.325 149 Q HN 0.894 9.196 8.270 0.054 0.000 0.485 150 V N 0.754 120.754 119.914 0.143 0.000 2.567 150 V HA 0.201 nan 4.120 nan 0.000 0.298 150 V C 0.232 176.412 176.094 0.144 0.000 1.047 150 V CA -0.851 61.560 62.300 0.184 0.000 0.880 150 V CB 2.372 34.295 31.823 0.166 0.000 1.009 150 V HN 0.176 8.430 8.190 0.106 0.000 0.429 151 Q N 7.672 127.582 119.800 0.183 0.000 2.133 151 Q HA -0.417 nan 4.340 nan 0.000 0.208 151 Q C 1.309 177.365 176.000 0.094 0.000 0.991 151 Q CA 3.797 59.689 55.803 0.147 0.000 0.867 151 Q CB 0.150 29.020 28.738 0.220 0.000 0.911 151 Q HN 0.666 9.091 8.270 0.257 0.000 0.417 152 E N -2.368 117.882 120.200 0.084 0.000 2.118 152 E HA -0.308 nan 4.350 nan 0.000 0.195 152 E C 2.506 179.131 176.600 0.042 0.000 0.992 152 E CA 3.443 59.876 56.400 0.056 0.000 0.804 152 E CB -0.816 28.913 29.700 0.048 0.000 0.741 152 E HN 0.492 8.892 8.360 0.096 0.018 0.458 153 R N -0.662 119.867 120.500 0.049 0.000 2.062 153 R HA -0.171 nan 4.340 nan 0.000 0.226 153 R C 2.068 178.374 176.300 0.011 0.000 1.125 153 R CA 2.657 58.775 56.100 0.031 0.000 0.966 153 R CB 0.083 30.410 30.300 0.044 0.000 0.861 153 R HN -0.451 7.740 8.270 0.067 0.119 0.433 154 L N -0.917 120.324 121.223 0.031 0.000 2.013 154 L HA -0.425 nan 4.340 nan 0.000 0.212 154 L C 1.664 178.522 176.870 -0.021 0.000 1.073 154 L CA 3.658 58.510 54.840 0.020 0.000 0.753 154 L CB -0.474 41.617 42.059 0.054 0.000 0.890 154 L HN 0.115 8.377 8.230 0.055 0.000 0.432 155 T N 0.795 115.350 114.554 0.001 0.000 2.720 155 T HA -0.387 nan 4.350 nan 0.000 0.268 155 T C 2.426 177.098 174.700 -0.047 0.000 1.037 155 T CA 4.849 66.944 62.100 -0.009 0.000 1.144 155 T CB -0.699 68.181 68.868 0.019 0.000 0.864 155 T HN -0.098 8.156 8.240 0.024 0.000 0.444 156 Q N 0.888 120.661 119.800 -0.044 0.000 2.050 156 Q HA -0.349 nan 4.340 nan 0.000 0.202 156 Q C 2.284 178.210 176.000 -0.122 0.000 0.980 156 Q CA 3.387 59.154 55.803 -0.060 0.000 0.840 156 Q CB -0.780 27.938 28.738 -0.034 0.000 0.898 156 Q HN -0.561 7.624 8.270 -0.022 0.071 0.424 157 Q N -0.197 119.493 119.800 -0.184 0.000 2.030 157 Q HA -0.341 nan 4.340 nan 0.000 0.204 157 Q C 2.580 178.254 176.000 -0.543 0.000 0.986 157 Q CA 3.274 58.843 55.803 -0.389 0.000 0.843 157 Q CB -0.064 28.367 28.738 -0.512 0.000 0.904 157 Q HN 0.088 8.279 8.270 -0.132 0.000 0.420 158 I N -0.513 119.797 120.570 -0.434 0.000 2.151 158 I HA -0.541 nan 4.170 nan 0.000 0.243 158 I C 1.894 177.922 176.117 -0.150 0.000 1.080 158 I CA 3.712 64.856 61.300 -0.259 0.000 1.339 158 I CB -0.373 37.577 38.000 -0.084 0.000 1.039 158 I HN -0.233 7.784 8.210 -0.323 0.000 0.409 159 L N -0.329 120.818 121.223 -0.126 0.000 1.990 159 L HA -0.399 nan 4.340 nan 0.000 0.213 159 L C 1.744 178.568 176.870 -0.076 0.000 1.072 159 L CA 3.684 58.467 54.840 -0.094 0.000 0.755 159 L CB -0.298 41.712 42.059 -0.080 0.000 0.889 159 L HN -0.423 7.732 8.230 -0.125 0.000 0.432 160 I N -1.816 118.703 120.570 -0.085 0.000 2.226 160 I HA -0.644 nan 4.170 nan 0.000 0.245 160 I C 1.605 177.712 176.117 -0.017 0.000 1.100 160 I CA 4.272 65.542 61.300 -0.050 0.000 1.374 160 I CB -0.633 37.336 38.000 -0.051 0.000 1.057 160 I HN -0.151 7.993 8.210 -0.111 0.000 0.413 161 A N 0.329 123.137 122.820 -0.019 0.000 1.892 161 A HA -0.349 nan 4.320 nan 0.000 0.218 161 A C 2.013 179.662 177.584 0.109 0.000 1.188 161 A CA 3.452 55.569 52.037 0.134 0.000 0.631 161 A CB -0.933 18.241 19.000 0.290 0.000 0.822 161 A HN 0.194 8.270 8.150 -0.123 0.000 0.447 162 L N -2.652 118.591 121.223 0.034 0.000 2.056 162 L HA -0.482 nan 4.340 nan 0.000 0.207 162 L C 2.438 179.286 176.870 -0.037 0.000 1.078 162 L CA 3.075 57.901 54.840 -0.024 0.000 0.749 162 L CB -0.319 41.690 42.059 -0.083 0.000 0.901 162 L HN -0.095 8.136 8.230 0.002 0.000 0.433 163 Q N -1.474 118.313 119.800 -0.022 0.000 2.096 163 Q HA -0.430 nan 4.340 nan 0.000 0.204 163 Q C 2.801 178.802 176.000 0.002 0.000 0.982 163 Q CA 3.683 59.482 55.803 -0.007 0.000 0.850 163 Q CB -0.213 28.524 28.738 -0.002 0.000 0.901 163 Q HN 0.112 8.366 8.270 -0.026 0.000 0.422 164 T N 2.607 117.167 114.554 0.009 0.000 2.643 164 T HA -0.209 nan 4.350 nan 0.000 0.264 164 T C 2.488 177.196 174.700 0.014 0.000 1.045 164 T CA 4.444 66.552 62.100 0.012 0.000 1.155 164 T CB -0.404 68.476 68.868 0.020 0.000 0.863 164 T HN 0.024 8.272 8.240 0.012 -0.000 0.420 165 L N -0.425 120.815 121.223 0.029 0.000 2.083 165 L HA -0.309 nan 4.340 nan 0.000 0.209 165 L C 1.922 178.790 176.870 -0.004 0.000 1.083 165 L CA 2.854 57.710 54.840 0.026 0.000 0.752 165 L CB -0.139 41.957 42.059 0.061 0.000 0.899 165 L HN -0.218 8.041 8.230 0.048 0.000 0.433 166 L N -5.290 115.914 121.223 -0.032 0.000 2.418 166 L HA 0.016 nan 4.340 nan 0.000 0.218 166 L C 1.165 178.045 176.870 0.016 0.000 1.125 166 L CA 0.241 55.060 54.840 -0.035 0.000 0.835 166 L CB 0.239 42.235 42.059 -0.105 0.000 0.953 166 L HN 0.083 8.290 8.230 -0.039 0.000 0.454 167 G N -0.421 108.388 108.800 0.015 0.000 2.246 167 G HA2 -0.460 nan 3.960 nan 0.000 0.273 167 G HA3 -0.460 nan 3.960 nan 0.000 0.273 167 G C -1.422 173.500 174.900 0.037 0.000 1.055 167 G CA 0.735 45.849 45.100 0.023 0.000 0.851 167 G HN -0.268 7.990 8.290 0.007 0.036 0.500 168 T N -1.850 112.731 114.554 0.045 0.000 2.889 168 T HA 0.206 nan 4.350 nan 0.000 0.315 168 T C -2.314 172.424 174.700 0.062 0.000 1.291 168 T CA -1.015 61.123 62.100 0.064 0.000 1.028 168 T CB 3.000 71.936 68.868 0.112 0.000 1.235 168 T HN -0.693 7.568 8.240 0.034 0.000 0.491 169 N N -0.784 117.954 118.700 0.063 0.000 2.373 169 N HA -0.030 nan 4.740 nan 0.000 0.181 169 N C -0.253 175.325 175.510 0.114 0.000 1.082 169 N CA 0.422 53.509 53.050 0.062 0.000 0.885 169 N CB 0.473 38.986 38.487 0.043 0.000 0.977 169 N HN 0.341 8.755 8.380 0.056 0.000 0.462 170 N N 0.858 119.651 118.700 0.156 0.000 2.892 170 N HA -0.049 nan 4.740 nan 0.000 0.300 170 N C -2.123 173.655 175.510 0.446 0.000 1.211 170 N CA 0.494 53.723 53.050 0.299 0.000 1.158 170 N CB -1.196 37.396 38.487 0.175 0.000 1.455 170 N HN -0.109 8.294 8.380 0.123 0.051 0.524 171 V N 0.281 120.340 119.914 0.241 0.000 2.925 171 V HA 0.769 nan 4.120 nan 0.000 0.311 171 V C -2.440 173.386 176.094 -0.446 0.000 1.104 171 V CA -1.255 60.995 62.300 -0.083 0.000 0.954 171 V CB 4.333 36.127 31.823 -0.049 0.000 1.022 171 V HN 0.029 8.312 8.190 0.216 0.037 0.427 172 A N 4.437 126.738 122.820 -0.865 0.000 2.455 172 A HA 0.926 nan 4.320 nan 0.000 0.300 172 A C -2.679 174.512 177.584 -0.654 0.000 1.040 172 A CA -1.237 50.192 52.037 -1.013 0.000 0.697 172 A CB 3.235 20.947 19.000 -2.147 0.000 1.265 172 A HN 0.653 8.315 8.150 -0.814 0.000 0.407 173 V N 1.755 121.497 119.914 -0.288 0.000 2.709 173 V HA 0.736 nan 4.120 nan 0.000 0.308 173 V C -1.963 174.205 176.094 0.123 0.000 1.062 173 V CA -1.117 61.158 62.300 -0.042 0.000 0.901 173 V CB 3.346 35.142 31.823 -0.045 0.000 1.003 173 V HN 0.728 8.774 8.190 -0.240 0.000 0.425 174 S N 3.931 119.761 115.700 0.216 0.000 2.547 174 S HA 0.915 nan 4.470 nan 0.000 0.281 174 S C -2.102 172.560 174.600 0.104 0.000 1.118 174 S CA -1.411 56.899 58.200 0.184 0.000 0.947 174 S CB 2.302 65.626 63.200 0.207 0.000 1.053 174 S HN 0.432 8.873 8.310 0.218 0.000 0.482 175 I N 5.302 125.916 120.570 0.073 0.000 2.499 175 I HA 0.468 nan 4.170 nan 0.000 0.288 175 I C -2.724 173.419 176.117 0.044 0.000 1.048 175 I CA -0.632 60.700 61.300 0.052 0.000 1.062 175 I CB 3.933 41.963 38.000 0.050 0.000 1.238 175 I HN 1.026 9.281 8.210 0.075 0.000 0.426 176 D N 7.201 127.617 120.400 0.026 0.000 2.408 176 D HA 0.726 nan 4.640 nan 0.000 0.243 176 D C -2.511 173.796 176.300 0.010 0.000 1.075 176 D CA -1.332 52.678 54.000 0.016 0.000 0.832 176 D CB 3.313 44.108 40.800 -0.008 0.000 1.162 176 D HN 0.256 8.640 8.370 0.022 0.000 0.515 177 A N 3.773 126.607 122.820 0.025 0.000 2.587 177 A HA 0.874 nan 4.320 nan 0.000 0.293 177 A C -2.630 174.964 177.584 0.016 0.000 1.087 177 A CA -0.975 51.056 52.037 -0.010 0.000 0.692 177 A CB 4.279 23.234 19.000 -0.076 0.000 1.291 177 A HN 0.915 9.097 8.150 0.053 0.000 0.407 178 V N 0.339 120.228 119.914 -0.041 0.000 2.417 178 V HA 0.358 nan 4.120 nan 0.000 0.291 178 V C -1.151 174.883 176.094 -0.101 0.000 1.024 178 V CA -1.006 61.264 62.300 -0.050 0.000 0.861 178 V CB 1.514 33.258 31.823 -0.132 0.000 0.985 178 V HN 0.540 8.591 8.190 -0.052 0.108 0.436 179 H N 7.055 126.073 119.070 -0.086 0.000 2.556 179 H HA 0.381 nan 4.556 nan 0.000 0.310 179 H C 0.708 175.987 175.328 -0.081 0.000 1.057 179 H CA -0.842 55.201 56.048 -0.008 0.000 1.264 179 H CB 0.803 30.570 29.762 0.008 0.000 1.404 179 H HN 0.442 8.838 8.280 0.192 0.000 0.462 180 Y N 4.939 125.286 120.300 0.079 0.000 2.574 180 Y HA -0.263 nan 4.550 nan 0.000 0.294 180 Y C 1.326 177.247 175.900 0.035 0.000 1.142 180 Y CA 3.694 61.822 58.100 0.046 0.000 1.314 180 Y CB -0.443 38.032 38.460 0.026 0.000 0.991 180 Y HN 0.580 9.107 8.280 0.412 0.000 0.555 181 C N -4.732 114.661 119.300 0.154 0.000 2.573 181 C HA 0.104 nan 4.460 nan 0.000 0.273 181 C C 0.206 175.161 174.990 -0.058 0.000 1.346 181 C CA 0.461 59.484 59.018 0.008 0.000 1.702 181 C CB -2.160 25.607 27.740 0.045 0.000 1.751 181 C HN 0.194 8.510 8.230 0.225 0.049 0.583 182 V N 1.050 120.954 119.914 -0.018 0.000 3.250 182 V HA 0.023 nan 4.120 nan 0.000 0.240 182 V C 1.192 177.246 176.094 -0.066 0.000 1.275 182 V CA 2.384 64.653 62.300 -0.050 0.000 1.206 182 V CB 0.779 32.573 31.823 -0.048 0.000 0.976 182 V HN -0.059 7.946 8.190 0.012 0.192 0.467 183 K N 0.960 121.300 120.400 -0.100 0.000 2.044 183 K HA -0.128 nan 4.320 nan 0.000 0.204 183 K C 1.385 177.953 176.600 -0.053 0.000 1.045 183 K CA 3.118 59.324 56.287 -0.136 0.000 0.951 183 K CB 0.411 32.705 32.500 -0.343 0.000 0.738 183 K HN -0.137 7.980 8.250 -0.107 0.069 0.443 184 A N -2.661 120.171 122.820 0.020 0.000 2.206 184 A HA -0.052 nan 4.320 nan 0.000 0.211 184 A C -0.905 176.702 177.584 0.039 0.000 1.158 184 A CA 1.159 53.250 52.037 0.090 0.000 0.761 184 A CB 0.552 19.683 19.000 0.218 0.000 0.801 184 A HN -0.078 7.972 8.150 0.033 0.120 0.473 185 R N -5.992 114.508 120.500 -0.001 0.000 2.764 185 R HA 0.012 nan 4.340 nan 0.000 0.276 185 R C -0.732 175.537 176.300 -0.051 0.000 1.021 185 R CA -0.277 55.809 56.100 -0.023 0.000 0.870 185 R CB 1.505 31.789 30.300 -0.027 0.000 1.293 185 R HN -0.856 7.352 8.270 -0.015 0.054 0.469 186 G N 1.980 110.752 108.800 -0.047 0.000 2.557 186 G HA2 -0.353 nan 3.960 nan 0.000 0.292 186 G HA3 -0.353 nan 3.960 nan 0.000 0.292 186 G C -0.354 174.528 174.900 -0.030 0.000 1.162 186 G CA 1.109 46.182 45.100 -0.045 0.000 0.964 186 G HN 0.274 8.544 8.290 -0.034 0.000 0.541 187 I N 4.836 125.386 120.570 -0.034 0.000 3.111 187 I HA -0.113 nan 4.170 nan 0.000 0.272 187 I C -0.612 175.488 176.117 -0.028 0.000 1.268 187 I CA -0.481 60.803 61.300 -0.028 0.000 1.467 187 I CB 0.232 38.214 38.000 -0.030 0.000 1.087 187 I HN 0.117 8.301 8.210 -0.043 0.000 0.467 188 R N -1.482 118.998 120.500 -0.033 0.000 3.251 188 R HA -0.337 nan 4.340 nan 0.000 0.249 188 R C -1.172 175.107 176.300 -0.036 0.000 0.949 188 R CA 0.563 56.644 56.100 -0.031 0.000 0.645 188 R CB -2.523 27.767 30.300 -0.018 0.000 1.065 188 R HN -0.595 7.531 8.270 -0.039 0.120 0.452 189 D N -0.144 120.228 120.400 -0.047 0.000 2.365 189 D HA 0.079 nan 4.640 nan 0.000 0.237 189 D C -0.495 175.768 176.300 -0.062 0.000 1.190 189 D CA -0.098 53.874 54.000 -0.047 0.000 0.867 189 D CB 0.619 41.391 40.800 -0.047 0.000 1.050 189 D HN -0.309 8.029 8.370 -0.052 0.000 0.491 190 A N 4.136 126.926 122.820 -0.051 0.000 2.167 190 A HA -0.059 nan 4.320 nan 0.000 0.214 190 A C 0.703 178.252 177.584 -0.058 0.000 1.151 190 A CA 1.745 53.747 52.037 -0.058 0.000 0.735 190 A CB 0.355 19.335 19.000 -0.033 0.000 0.802 190 A HN 0.251 8.378 8.150 -0.037 0.000 0.467 191 T N -6.240 108.287 114.554 -0.046 0.000 2.969 191 T HA 0.203 nan 4.350 nan 0.000 0.250 191 T C 0.726 175.403 174.700 -0.038 0.000 1.021 191 T CA -0.468 61.610 62.100 -0.037 0.000 1.003 191 T CB 0.741 69.596 68.868 -0.022 0.000 1.040 191 T HN -0.350 8.079 8.240 -0.042 -0.214 0.492 192 S N 4.437 120.112 115.700 -0.041 0.000 2.579 192 S HA -0.065 nan 4.470 nan 0.000 0.275 192 S C -0.734 173.848 174.600 -0.030 0.000 1.345 192 S CA 0.207 58.387 58.200 -0.034 0.000 1.031 192 S CB 0.745 63.923 63.200 -0.036 0.000 0.892 192 S HN -0.514 8.056 8.310 -0.045 -0.287 0.529 193 A N 1.604 124.416 122.820 -0.013 0.000 2.572 193 A HA 0.416 nan 4.320 nan 0.000 0.295 193 A C -0.894 176.704 177.584 0.024 0.000 1.072 193 A CA -0.138 51.904 52.037 0.010 0.000 0.691 193 A CB 2.386 21.380 19.000 -0.009 0.000 1.291 193 A HN 0.031 8.172 8.150 -0.015 0.000 0.404 194 T N 2.784 117.380 114.554 0.070 0.000 2.823 194 T HA 0.392 nan 4.350 nan 0.000 0.279 194 T C -1.127 173.611 174.700 0.063 0.000 0.998 194 T CA -0.282 61.853 62.100 0.060 0.000 0.994 194 T CB 2.099 71.013 68.868 0.076 0.000 0.960 194 T HN 0.483 8.793 8.240 0.118 0.000 0.448 195 T N 6.601 121.179 114.554 0.041 0.000 2.841 195 T HA 0.664 nan 4.350 nan 0.000 0.285 195 T C -0.556 174.171 174.700 0.045 0.000 0.991 195 T CA -0.628 61.495 62.100 0.039 0.000 0.966 195 T CB 1.874 70.753 68.868 0.019 0.000 0.962 195 T HN 0.379 8.635 8.240 0.028 0.000 0.438 196 T N 1.226 115.814 114.554 0.057 0.000 2.876 196 T HA 0.547 nan 4.350 nan 0.000 0.289 196 T C -1.761 172.981 174.700 0.071 0.000 1.014 196 T CA -1.593 60.543 62.100 0.059 0.000 0.986 196 T CB 2.603 71.507 68.868 0.061 0.000 1.021 196 T HN 0.723 8.998 8.240 0.059 0.000 0.458 197 T N -1.853 112.748 114.554 0.078 0.000 2.909 197 T HA 0.817 nan 4.350 nan 0.000 0.299 197 T C -1.296 173.450 174.700 0.077 0.000 1.073 197 T CA -1.850 60.315 62.100 0.108 0.000 0.999 197 T CB 2.418 71.387 68.868 0.167 0.000 1.098 197 T HN -0.198 8.083 8.240 0.068 0.000 0.477 198 S N 3.298 119.029 115.700 0.050 0.000 2.647 198 S HA 0.472 nan 4.470 nan 0.000 0.300 198 S C -1.237 173.349 174.600 -0.023 0.000 1.129 198 S CA -0.868 57.341 58.200 0.014 0.000 1.029 198 S CB 2.357 65.552 63.200 -0.009 0.000 1.007 198 S HN 0.848 9.190 8.310 0.052 0.000 0.484 199 L N 4.611 125.836 121.223 0.004 0.000 2.334 199 L HA 0.801 nan 4.340 nan 0.000 0.276 199 L C -0.787 176.100 176.870 0.028 0.000 1.014 199 L CA -0.943 53.895 54.840 -0.004 0.000 0.815 199 L CB 2.367 44.479 42.059 0.088 0.000 1.268 199 L HN 0.484 8.732 8.230 0.030 0.000 0.428 200 G N -0.852 107.980 108.800 0.053 0.000 2.533 200 G HA2 0.429 nan 3.960 nan 0.000 0.304 200 G HA3 0.429 nan 3.960 nan 0.000 0.304 200 G C -1.280 173.715 174.900 0.159 0.000 1.263 200 G CA -1.432 43.715 45.100 0.080 0.000 0.964 200 G HN 0.164 8.475 8.290 0.035 0.000 0.479 201 G N 1.324 110.180 108.800 0.093 0.000 2.614 201 G HA2 -0.480 nan 3.960 nan 0.000 0.303 201 G HA3 -0.480 nan 3.960 nan 0.000 0.303 201 G C 1.220 176.134 174.900 0.024 0.000 1.270 201 G CA 0.962 46.100 45.100 0.063 0.000 0.988 201 G HN -0.064 8.264 8.290 0.063 0.000 0.551 202 L N 2.288 123.469 121.223 -0.069 0.000 2.129 202 L HA -0.422 nan 4.340 nan 0.000 0.212 202 L C 2.505 179.251 176.870 -0.207 0.000 1.087 202 L CA 2.761 57.490 54.840 -0.186 0.000 0.757 202 L CB -0.175 41.692 42.059 -0.320 0.000 0.896 202 L HN 0.174 8.766 8.230 -0.066 -0.402 0.434 203 F N -3.725 116.203 119.950 -0.037 0.000 2.494 203 F HA -0.351 nan 4.527 nan 0.000 0.298 203 F C 1.083 176.874 175.800 -0.015 0.000 1.106 203 F CA 3.006 60.983 58.000 -0.039 0.000 1.452 203 F CB -0.640 38.287 39.000 -0.122 0.000 1.085 203 F HN -0.487 7.784 8.300 0.000 0.029 0.569 204 K N -2.664 117.806 120.400 0.116 0.000 2.380 204 K HA 0.057 nan 4.320 nan 0.000 0.200 204 K C 2.106 178.717 176.600 0.018 0.000 1.201 204 K CA 1.414 57.744 56.287 0.073 0.000 0.916 204 K CB 1.455 33.995 32.500 0.067 0.000 1.187 204 K HN -0.105 8.015 8.250 0.082 0.179 0.498 205 S N 0.977 116.675 115.700 -0.004 0.000 2.338 205 S HA -0.202 nan 4.470 nan 0.000 0.218 205 S C 0.452 175.024 174.600 -0.048 0.000 1.032 205 S CA 3.078 61.263 58.200 -0.025 0.000 0.999 205 S CB 0.272 63.454 63.200 -0.030 0.000 0.905 205 S HN -0.109 8.203 8.310 0.003 0.000 0.439 206 S N 2.160 117.816 115.700 -0.073 0.000 2.448 206 S HA 0.037 nan 4.470 nan 0.000 0.279 206 S C 0.182 174.717 174.600 -0.109 0.000 1.195 206 S CA -0.372 57.775 58.200 -0.089 0.000 1.051 206 S CB 0.489 63.623 63.200 -0.109 0.000 0.948 206 S HN -0.455 7.699 8.310 -0.085 0.105 0.493 207 Q N 9.061 128.783 119.800 -0.130 0.000 2.224 207 Q HA -0.326 nan 4.340 nan 0.000 0.203 207 Q C 1.476 177.338 176.000 -0.230 0.000 0.970 207 Q CA 3.291 58.944 55.803 -0.251 0.000 0.865 207 Q CB -0.165 28.428 28.738 -0.241 0.000 0.922 207 Q HN 0.868 9.078 8.270 -0.101 0.000 0.445 208 N N -0.551 118.087 118.700 -0.104 0.000 2.058 208 N HA -0.232 nan 4.740 nan 0.000 0.191 208 N C 1.842 177.344 175.510 -0.013 0.000 1.037 208 N CA 3.287 56.315 53.050 -0.036 0.000 0.848 208 N CB -0.241 38.227 38.487 -0.032 0.000 1.021 208 N HN -0.404 7.889 8.380 -0.093 0.032 0.422 209 T N 3.472 117.988 114.554 -0.064 0.000 2.674 209 T HA -0.312 nan 4.350 nan 0.000 0.265 209 T C 1.755 176.498 174.700 0.072 0.000 1.039 209 T CA 4.313 66.361 62.100 -0.088 0.000 1.150 209 T CB -0.426 68.257 68.868 -0.310 0.000 0.864 209 T HN -0.648 7.535 8.240 -0.096 0.000 0.427 210 R N 1.349 121.887 120.500 0.064 0.000 2.112 210 R HA -0.511 nan 4.340 nan 0.000 0.242 210 R C 1.995 178.492 176.300 0.329 0.000 1.137 210 R CA 3.772 59.999 56.100 0.212 0.000 0.944 210 R CB -0.098 30.222 30.300 0.034 0.000 0.857 210 R HN 0.127 8.375 8.270 -0.037 0.000 0.435 211 H N -1.888 117.275 119.070 0.155 0.000 2.423 211 H HA -0.214 nan 4.556 nan 0.000 0.297 211 H C 2.670 178.073 175.328 0.125 0.000 1.075 211 H CA 2.309 58.428 56.048 0.119 0.000 1.342 211 H CB 0.051 29.855 29.762 0.071 0.000 1.395 211 H HN -0.232 8.062 8.280 0.023 0.000 0.530 212 E N 0.297 120.655 120.200 0.263 0.000 2.085 212 E HA -0.410 nan 4.350 nan 0.000 0.194 212 E C 2.248 179.003 176.600 0.258 0.000 0.994 212 E CA 2.902 59.428 56.400 0.209 0.000 0.801 212 E CB -0.189 29.615 29.700 0.173 0.000 0.743 212 E HN -0.524 7.895 8.360 0.232 0.081 0.453 213 F N 0.960 121.044 119.950 0.222 0.000 2.128 213 F HA -0.281 nan 4.527 nan 0.000 0.295 213 F C 1.133 177.022 175.800 0.148 0.000 1.100 213 F CA 2.792 60.920 58.000 0.213 0.000 1.260 213 F CB 0.360 39.535 39.000 0.292 0.000 1.009 213 F HN -0.429 8.170 8.300 0.505 0.004 0.476 214 L N -2.356 118.859 121.223 -0.014 0.000 2.079 214 L HA -0.503 nan 4.340 nan 0.000 0.210 214 L C 2.753 179.532 176.870 -0.153 0.000 1.081 214 L CA 2.875 57.619 54.840 -0.161 0.000 0.752 214 L CB -0.561 41.548 42.059 0.084 0.000 0.896 214 L HN -0.083 8.339 8.230 0.321 0.000 0.433 215 R N 0.096 120.569 120.500 -0.046 0.000 2.081 215 R HA -0.302 nan 4.340 nan 0.000 0.235 215 R C 1.285 177.559 176.300 -0.042 0.000 1.131 215 R CA 2.841 58.920 56.100 -0.036 0.000 0.960 215 R CB -0.108 30.201 30.300 0.016 0.000 0.856 215 R HN 0.441 8.619 8.270 0.035 0.113 0.436 216 A N -3.115 119.678 122.820 -0.044 0.000 2.066 216 A HA -0.052 nan 4.320 nan 0.000 0.218 216 A C -0.740 176.845 177.584 0.001 0.000 1.157 216 A CA 0.957 53.009 52.037 0.024 0.000 0.670 216 A CB 0.535 19.561 19.000 0.043 0.000 0.804 216 A HN -0.465 7.561 8.150 -0.045 0.097 0.453 217 V N -1.983 117.797 119.914 -0.223 0.000 2.740 217 V HA -0.190 nan 4.120 nan 0.000 0.303 217 V C 0.110 176.185 176.094 -0.031 0.000 1.054 217 V CA 0.536 62.716 62.300 -0.200 0.000 1.106 217 V CB -0.524 31.078 31.823 -0.368 0.000 0.957 217 V HN -0.717 7.112 8.190 -0.329 0.164 0.486 218 R N 6.078 126.609 120.500 0.052 0.000 1.234 218 R HA -0.377 nan 4.340 nan 0.000 0.419 218 R C -1.919 174.435 176.300 0.090 0.000 1.334 218 R CA 0.310 56.440 56.100 0.051 0.000 1.106 218 R CB -0.352 29.924 30.300 -0.041 0.000 3.296 218 R HN 0.612 8.907 8.270 0.041 0.000 0.499 219 H N 4.694 123.755 119.070 -0.015 0.000 3.017 219 H HA 0.126 nan 4.556 nan 0.000 0.340 219 H C -1.484 173.869 175.328 0.041 0.000 1.014 219 H CA -1.120 54.955 56.048 0.045 0.000 1.341 219 H CB 2.469 32.249 29.762 0.030 0.000 1.739 219 H HN 0.380 8.742 8.280 0.136 0.000 0.506 220 H N 3.809 122.908 119.070 0.049 0.000 2.929 220 H HA -0.077 nan 4.556 nan 0.000 0.317 220 H C 0.459 175.817 175.328 0.050 0.000 1.031 220 H CA 0.717 56.786 56.048 0.034 0.000 1.466 220 H CB 0.433 30.198 29.762 0.005 0.000 1.482 220 H HN 0.328 8.823 8.280 0.358 0.000 0.561 221 N N 0.000 118.765 118.700 0.108 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 0.082 0.000 1.341 221 N HN 0.000 8.408 8.380 0.046 0.000 0.667