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 1n3r_1_C DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 S N 2.387 118.094 115.700 0.011 0.000 2.547 2 S HA 0.616 5.086 4.470 -0.000 0.000 0.281 2 S C 0.398 175.001 174.600 0.004 0.000 1.118 2 S CA -0.717 57.488 58.200 0.008 0.000 0.947 2 S CB 0.670 63.871 63.200 0.002 0.000 1.053 2 S HN 0.500 nan 8.310 nan 0.000 0.482 3 L N 2.291 123.517 121.223 0.006 0.000 4.336 3 L HA -0.208 4.132 4.340 -0.000 0.000 0.528 3 L C 0.742 177.608 176.870 -0.008 0.000 1.428 3 L CA 1.088 55.928 54.840 0.001 0.000 0.845 3 L CB -0.629 41.413 42.059 -0.029 0.000 0.831 3 L HN 0.786 nan 8.230 nan 0.000 1.035 4 S N -1.764 113.921 115.700 -0.024 0.000 2.677 4 S HA 0.422 4.892 4.470 -0.000 0.000 0.304 4 S C 0.360 174.917 174.600 -0.072 0.000 1.108 4 S CA -0.657 57.523 58.200 -0.032 0.000 0.944 4 S CB 2.261 65.456 63.200 -0.009 0.000 1.127 4 S HN 0.522 nan 8.310 nan 0.000 0.511 5 K N 0.804 121.168 120.400 -0.059 0.000 2.007 5 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 5 K C 1.806 178.341 176.600 -0.109 0.000 1.047 5 K CA 1.575 57.820 56.287 -0.069 0.000 0.937 5 K CB -0.326 32.150 32.500 -0.041 0.000 0.718 5 K HN 0.585 nan 8.250 nan 0.000 0.438 6 E N 1.061 121.194 120.200 -0.111 0.000 2.077 6 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 6 E C 1.939 178.307 176.600 -0.387 0.000 0.989 6 E CA 1.372 57.675 56.400 -0.161 0.000 0.800 6 E CB -0.303 29.361 29.700 -0.060 0.000 0.746 6 E HN 0.345 nan 8.360 nan 0.000 0.452 7 A N 1.250 123.767 122.820 -0.504 0.000 1.859 7 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 7 A C 2.415 179.724 177.584 -0.458 0.000 1.198 7 A CA 2.482 54.093 52.037 -0.709 0.000 0.629 7 A CB -1.254 17.548 19.000 -0.330 0.000 0.830 7 A HN 0.316 nan 8.150 nan 0.000 0.446 8 A N -0.450 122.198 122.820 -0.285 0.000 1.859 8 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 8 A C 2.229 179.717 177.584 -0.161 0.000 1.198 8 A CA 1.797 53.714 52.037 -0.200 0.000 0.629 8 A CB -0.892 18.032 19.000 -0.127 0.000 0.830 8 A HN 0.515 nan 8.150 nan 0.000 0.446 9 L N -0.554 120.581 121.223 -0.146 0.000 2.021 9 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 9 L C 2.608 179.419 176.870 -0.098 0.000 1.074 9 L CA 1.775 56.552 54.840 -0.105 0.000 0.760 9 L CB -0.694 41.313 42.059 -0.086 0.000 0.889 9 L HN 0.324 nan 8.230 nan 0.000 0.433 10 V N -0.905 118.933 119.914 -0.126 0.000 2.223 10 V HA -0.365 3.755 4.120 -0.000 0.000 0.244 10 V C 2.413 178.511 176.094 0.006 0.000 1.045 10 V CA 2.271 64.557 62.300 -0.023 0.000 1.000 10 V CB -0.927 30.907 31.823 0.018 0.000 0.635 10 V HN 0.510 nan 8.190 nan 0.000 0.445 11 H N 0.993 119.931 119.070 -0.219 0.000 2.292 11 H HA -0.253 4.303 4.556 -0.000 0.000 0.292 11 H C 2.249 177.487 175.328 -0.150 0.000 1.100 11 H CA 2.628 58.486 56.048 -0.316 0.000 1.238 11 H CB -0.253 29.021 29.762 -0.813 0.000 1.355 11 H HN 0.606 nan 8.280 nan 0.000 0.484 12 E N -0.279 119.783 120.200 -0.230 0.000 2.110 12 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 12 E C 2.479 178.982 176.600 -0.162 0.000 0.988 12 E CA 0.782 57.047 56.400 -0.224 0.000 0.804 12 E CB -0.227 29.399 29.700 -0.123 0.000 0.745 12 E HN 0.635 nan 8.360 nan 0.000 0.458 13 A N 1.432 124.190 122.820 -0.103 0.000 1.902 13 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 13 A C 2.226 179.770 177.584 -0.067 0.000 1.181 13 A CA 1.169 53.167 52.037 -0.065 0.000 0.623 13 A CB -0.618 18.362 19.000 -0.033 0.000 0.818 13 A HN 0.130 nan 8.150 nan 0.000 0.443 14 L N -0.666 120.519 121.223 -0.063 0.000 2.109 14 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 14 L C 2.472 179.291 176.870 -0.085 0.000 1.086 14 L CA 0.787 55.598 54.840 -0.048 0.000 0.760 14 L CB -0.661 41.413 42.059 0.027 0.000 0.910 14 L HN 0.223 nan 8.230 nan 0.000 0.437 15 V N 0.573 120.383 119.914 -0.173 0.000 2.295 15 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 15 V C 2.686 178.715 176.094 -0.110 0.000 1.049 15 V CA 1.791 63.984 62.300 -0.179 0.000 1.024 15 V CB -0.955 30.686 31.823 -0.304 0.000 0.648 15 V HN 0.481 nan 8.190 nan 0.000 0.447 16 A N -0.728 122.029 122.820 -0.105 0.000 2.259 16 A HA -0.149 4.171 4.320 -0.000 0.000 0.212 16 A C 2.184 179.736 177.584 -0.053 0.000 1.178 16 A CA 1.561 53.556 52.037 -0.071 0.000 0.734 16 A CB -0.420 18.541 19.000 -0.065 0.000 0.774 16 A HN 0.492 nan 8.150 nan 0.000 0.481 17 R N -2.271 118.197 120.500 -0.053 0.000 2.531 17 R HA 0.291 4.631 4.340 -0.000 0.000 0.316 17 R C 0.929 177.209 176.300 -0.033 0.000 0.955 17 R CA 0.751 56.828 56.100 -0.039 0.000 1.120 17 R CB 0.475 30.752 30.300 -0.038 0.000 1.361 17 R HN 0.606 nan 8.270 nan 0.000 0.534 18 G N 1.138 109.916 108.800 -0.036 0.000 2.295 18 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 18 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 18 G C 0.282 175.172 174.900 -0.017 0.000 1.055 18 G CA 0.449 45.534 45.100 -0.025 0.000 0.922 18 G HN 0.334 nan 8.290 nan 0.000 0.503 19 L N -1.156 120.056 121.223 -0.018 0.000 2.817 19 L HA 0.274 4.614 4.340 -0.000 0.000 0.248 19 L C 0.975 177.856 176.870 0.018 0.000 1.133 19 L CA -0.383 54.450 54.840 -0.012 0.000 0.935 19 L CB 0.175 42.213 42.059 -0.035 0.000 1.266 19 L HN 0.106 nan 8.230 nan 0.000 0.535 20 E N 1.506 121.727 120.200 0.035 0.000 2.384 20 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 20 E C -0.104 176.550 176.600 0.089 0.000 1.012 20 E CA 0.177 56.639 56.400 0.105 0.000 0.901 20 E CB 0.933 30.695 29.700 0.105 0.000 0.967 20 E HN -0.042 nan 8.360 nan 0.000 0.435 21 T N 6.000 120.622 114.554 0.114 0.000 2.871 21 T HA 0.069 4.419 4.350 -0.000 0.000 0.296 21 T C -2.191 172.537 174.700 0.046 0.000 0.998 21 T CA -0.797 61.339 62.100 0.060 0.000 1.162 21 T CB 0.048 68.940 68.868 0.040 0.000 0.947 21 T HN 0.150 nan 8.240 nan 0.000 0.536 22 P HA 0.109 nan 4.420 nan 0.000 0.253 22 P C -0.909 176.393 177.300 0.003 0.000 1.159 22 P CA 0.190 63.295 63.100 0.009 0.000 0.779 22 P CB 0.177 31.874 31.700 -0.004 0.000 0.745 23 L N 3.844 125.078 121.223 0.018 0.000 2.327 23 L HA 0.548 4.888 4.340 -0.000 0.000 0.258 23 L C 0.316 177.190 176.870 0.007 0.000 1.024 23 L CA -0.625 54.222 54.840 0.012 0.000 0.825 23 L CB 2.074 44.157 42.059 0.041 0.000 1.386 23 L HN 0.154 nan 8.230 nan 0.000 0.417 24 R N 0.849 121.346 120.500 -0.006 0.000 2.562 24 R HA 0.560 4.900 4.340 -0.000 0.000 0.298 24 R C -2.309 173.981 176.300 -0.017 0.000 0.961 24 R CA -1.738 54.354 56.100 -0.013 0.000 0.881 24 R CB 1.444 31.729 30.300 -0.025 0.000 1.159 24 R HN 0.368 nan 8.270 nan 0.000 0.450 25 P HA -0.041 nan 4.420 nan 0.000 0.257 25 P C -2.045 175.223 177.300 -0.054 0.000 1.162 25 P CA -0.562 62.525 63.100 -0.021 0.000 0.762 25 P CB 0.303 31.992 31.700 -0.018 0.000 0.753 26 P HA -0.223 nan 4.420 nan 0.000 0.217 26 P C 0.885 178.069 177.300 -0.194 0.000 1.148 26 P CA 1.019 64.061 63.100 -0.097 0.000 0.834 26 P CB 0.052 31.722 31.700 -0.050 0.000 0.783 27 V N -3.173 116.661 119.914 -0.133 0.000 0.672 27 V HA -0.324 3.796 4.120 -0.000 0.000 0.092 27 V C 0.674 176.715 176.094 -0.087 0.000 1.066 27 V CA 2.284 64.503 62.300 -0.135 0.000 3.159 27 V CB -2.173 29.513 31.823 -0.228 0.000 0.346 27 V HN 0.468 nan 8.190 nan 0.000 0.322 28 H N 1.216 120.296 119.070 0.016 0.000 2.472 28 H HA 0.742 5.298 4.556 0.000 0.000 0.338 28 H C -0.422 174.918 175.328 0.020 0.000 1.133 28 H CA -0.822 55.236 56.048 0.017 0.000 1.216 28 H CB 0.687 30.459 29.762 0.017 0.000 1.497 28 H HN 0.581 nan 8.280 nan 0.000 0.500 29 E N 3.192 123.498 120.200 0.175 0.000 1.865 29 E HA 0.027 4.377 4.350 -0.000 0.000 0.269 29 E C -0.265 176.438 176.600 0.172 0.000 1.177 29 E CA -0.258 56.219 56.400 0.128 0.000 0.932 29 E CB 0.363 30.109 29.700 0.077 0.000 1.066 29 E HN 0.561 nan 8.360 nan 0.000 0.405 30 M N 2.820 122.564 119.600 0.239 0.000 2.252 30 M HA -0.042 4.438 4.480 -0.000 0.000 0.348 30 M C 0.028 176.391 176.300 0.105 0.000 1.334 30 M CA -0.045 55.370 55.300 0.191 0.000 1.071 30 M CB 0.341 33.074 32.600 0.222 0.000 1.763 30 M HN 0.227 nan 8.290 nan 0.000 0.452 31 D N 4.026 124.470 120.400 0.073 0.000 2.479 31 D HA -0.092 4.548 4.640 -0.000 0.000 0.257 31 D C 0.864 177.202 176.300 0.063 0.000 1.230 31 D CA 0.563 54.597 54.000 0.056 0.000 0.912 31 D CB 0.388 41.212 40.800 0.041 0.000 1.130 31 D HN 0.705 nan 8.370 nan 0.000 0.515 32 N N 3.321 122.057 118.700 0.061 0.000 2.060 32 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 32 N C 1.095 176.644 175.510 0.064 0.000 1.028 32 N CA 1.764 54.852 53.050 0.063 0.000 0.861 32 N CB 0.111 38.631 38.487 0.055 0.000 1.029 32 N HN 0.584 nan 8.380 nan 0.000 0.428 33 E N -1.386 118.849 120.200 0.058 0.000 2.118 33 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 33 E C 1.650 178.292 176.600 0.069 0.000 0.992 33 E CA 1.600 58.038 56.400 0.063 0.000 0.804 33 E CB -0.217 29.515 29.700 0.054 0.000 0.741 33 E HN 0.394 nan 8.360 nan 0.000 0.458 34 T N 0.529 115.121 114.554 0.062 0.000 2.951 34 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 34 T C 1.692 176.439 174.700 0.078 0.000 1.073 34 T CA 0.539 62.676 62.100 0.062 0.000 1.134 34 T CB -0.011 68.887 68.868 0.050 0.000 0.884 34 T HN 0.099 nan 8.240 nan 0.000 0.479 35 R N 1.133 121.684 120.500 0.085 0.000 2.062 35 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 35 R C 2.390 178.756 176.300 0.110 0.000 1.136 35 R CA 1.335 57.495 56.100 0.100 0.000 0.948 35 R CB -0.052 30.305 30.300 0.095 0.000 0.845 35 R HN 0.338 nan 8.270 nan 0.000 0.430 36 K N 0.209 120.669 120.400 0.099 0.000 1.978 36 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 36 K C 2.111 178.779 176.600 0.114 0.000 1.049 36 K CA 2.146 58.491 56.287 0.097 0.000 0.939 36 K CB -0.370 32.167 32.500 0.063 0.000 0.721 36 K HN 0.232 nan 8.250 nan 0.000 0.441 37 S N 1.592 117.361 115.700 0.115 0.000 2.409 37 S HA -0.235 4.235 4.470 -0.000 0.000 0.237 37 S C 2.019 176.674 174.600 0.092 0.000 1.060 37 S CA 1.462 59.727 58.200 0.108 0.000 1.052 37 S CB -0.792 62.456 63.200 0.079 0.000 0.871 37 S HN 0.226 nan 8.310 nan 0.000 0.465 38 L N 0.518 121.805 121.223 0.106 0.000 2.044 38 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 38 L C 2.721 179.721 176.870 0.216 0.000 1.075 38 L CA 1.308 56.221 54.840 0.123 0.000 0.747 38 L CB -0.494 41.655 42.059 0.150 0.000 0.903 38 L HN 0.328 nan 8.230 nan 0.000 0.435 39 I N 0.028 120.740 120.570 0.237 0.000 2.163 39 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 39 I C 2.835 179.078 176.117 0.211 0.000 1.085 39 I CA 1.248 62.711 61.300 0.272 0.000 1.347 39 I CB -0.560 37.567 38.000 0.212 0.000 1.044 39 I HN 0.209 nan 8.210 nan 0.000 0.408 40 A N 1.120 124.023 122.820 0.138 0.000 1.948 40 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 40 A C 2.419 180.052 177.584 0.082 0.000 1.177 40 A CA 2.182 54.280 52.037 0.102 0.000 0.636 40 A CB -1.491 17.586 19.000 0.129 0.000 0.815 40 A HN 0.509 nan 8.150 nan 0.000 0.449 41 G N -1.642 107.191 108.800 0.055 0.000 2.421 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 41 G C 1.512 176.386 174.900 -0.043 0.000 1.171 41 G CA 1.014 46.099 45.100 -0.025 0.000 0.775 41 G HN 0.677 nan 8.290 nan 0.000 0.543 42 H N -0.221 118.875 119.070 0.045 0.000 2.352 42 H HA -0.037 4.519 4.556 0.000 0.000 0.299 42 H C 2.776 178.129 175.328 0.041 0.000 1.097 42 H CA 1.441 57.514 56.048 0.042 0.000 1.311 42 H CB -0.081 29.712 29.762 0.052 0.000 1.377 42 H HN 0.186 nan 8.280 nan 0.000 0.504 43 M N 0.216 119.915 119.600 0.165 0.000 2.117 43 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 43 M C 2.354 178.692 176.300 0.063 0.000 1.065 43 M CA 1.195 56.556 55.300 0.102 0.000 1.114 43 M CB -1.250 31.391 32.600 0.068 0.000 1.361 43 M HN 0.182 nan 8.290 nan 0.000 0.408 44 T N 0.460 115.043 114.554 0.047 0.000 2.635 44 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 44 T C 1.731 176.446 174.700 0.024 0.000 1.040 44 T CA 1.424 63.539 62.100 0.025 0.000 1.156 44 T CB -0.247 68.627 68.868 0.011 0.000 0.863 44 T HN 0.305 nan 8.240 nan 0.000 0.430 45 E N 0.778 120.992 120.200 0.024 0.000 2.097 45 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 45 E C 2.258 178.880 176.600 0.038 0.000 1.000 45 E CA 0.888 57.303 56.400 0.025 0.000 0.804 45 E CB -0.445 29.270 29.700 0.025 0.000 0.740 45 E HN 0.537 nan 8.360 nan 0.000 0.454 46 I N 0.380 120.982 120.570 0.054 0.000 2.233 46 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 46 I C 2.508 178.647 176.117 0.036 0.000 1.093 46 I CA 0.839 62.168 61.300 0.048 0.000 1.380 46 I CB -0.226 37.810 38.000 0.059 0.000 1.067 46 I HN 0.078 nan 8.210 nan 0.000 0.413 47 M N -0.245 119.375 119.600 0.033 0.000 2.279 47 M HA -0.246 4.234 4.480 -0.000 0.000 0.264 47 M C 2.193 178.504 176.300 0.019 0.000 1.062 47 M CA 1.742 57.057 55.300 0.024 0.000 1.099 47 M CB -0.387 32.226 32.600 0.021 0.000 1.394 47 M HN 0.286 nan 8.290 nan 0.000 0.426 48 Q N 0.218 120.028 119.800 0.018 0.000 2.137 48 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 48 Q C 1.864 177.873 176.000 0.014 0.000 0.960 48 Q CA 0.926 56.737 55.803 0.013 0.000 0.847 48 Q CB -0.040 28.705 28.738 0.010 0.000 0.915 48 Q HN 0.531 nan 8.270 nan 0.000 0.448 49 L N 0.516 121.750 121.223 0.018 0.000 2.622 49 L HA -0.067 4.273 4.340 -0.000 0.000 0.233 49 L C 1.441 178.322 176.870 0.017 0.000 1.156 49 L CA 0.488 55.339 54.840 0.018 0.000 0.866 49 L CB 0.036 42.108 42.059 0.022 0.000 0.980 49 L HN 0.229 nan 8.230 nan 0.000 0.448 50 L N -0.916 120.317 121.223 0.018 0.000 2.766 50 L HA 0.200 4.540 4.340 -0.000 0.000 0.242 50 L C 0.080 176.958 176.870 0.013 0.000 1.136 50 L CA -0.198 54.653 54.840 0.017 0.000 0.933 50 L CB 0.124 42.194 42.059 0.020 0.000 1.241 50 L HN 0.292 nan 8.230 nan 0.000 0.522 51 N N 1.396 120.103 118.700 0.012 0.000 2.708 51 N HA -0.163 4.577 4.740 -0.000 0.000 0.255 51 N C -0.670 174.845 175.510 0.008 0.000 1.046 51 N CA 0.695 53.750 53.050 0.009 0.000 0.715 51 N CB -1.504 36.988 38.487 0.008 0.000 0.895 51 N HN 0.299 nan 8.380 nan 0.000 0.545 52 L N 0.724 121.953 121.223 0.009 0.000 2.301 52 L HA 0.223 4.563 4.340 -0.000 0.000 0.278 52 L C 0.581 177.454 176.870 0.005 0.000 1.022 52 L CA -0.801 54.044 54.840 0.007 0.000 0.854 52 L CB 1.115 43.179 42.059 0.009 0.000 1.226 52 L HN -0.000 nan 8.230 nan 0.000 0.429 53 D N 3.249 123.651 120.400 0.004 0.000 2.419 53 D HA -0.048 4.592 4.640 -0.000 0.000 0.281 53 D C 1.042 177.342 176.300 0.001 0.000 1.398 53 D CA 0.417 54.418 54.000 0.002 0.000 1.047 53 D CB 0.663 41.464 40.800 0.001 0.000 1.115 53 D HN 0.422 nan 8.370 nan 0.000 0.540 54 L N 3.266 124.490 121.223 0.002 0.000 2.395 54 L HA -0.017 4.323 4.340 -0.000 0.000 0.218 54 L C 2.414 179.283 176.870 -0.001 0.000 1.130 54 L CA 0.576 55.416 54.840 0.001 0.000 0.826 54 L CB -0.326 41.734 42.059 0.002 0.000 0.941 54 L HN 0.475 nan 8.230 nan 0.000 0.451 55 A N -0.064 122.755 122.820 -0.002 0.000 2.024 55 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 55 A C 1.045 178.627 177.584 -0.004 0.000 1.164 55 A CA 1.038 53.073 52.037 -0.003 0.000 0.643 55 A CB -0.625 18.373 19.000 -0.003 0.000 0.806 55 A HN 0.436 nan 8.150 nan 0.000 0.451 56 D N -0.169 120.229 120.400 -0.003 0.000 2.390 56 D HA 0.034 4.674 4.640 -0.000 0.000 0.236 56 D C 0.941 177.239 176.300 -0.004 0.000 1.189 56 D CA 0.580 54.578 54.000 -0.003 0.000 0.887 56 D CB 0.510 41.309 40.800 -0.002 0.000 1.198 56 D HN 0.378 nan 8.370 nan 0.000 0.444 57 D N 0.674 121.071 120.400 -0.004 0.000 2.323 57 D HA -0.103 4.537 4.640 -0.000 0.000 0.209 57 D C 1.358 177.655 176.300 -0.004 0.000 0.973 57 D CA 0.401 54.398 54.000 -0.005 0.000 0.874 57 D CB -0.029 40.768 40.800 -0.006 0.000 0.930 57 D HN 0.209 nan 8.370 nan 0.000 0.521 58 S N -0.143 115.555 115.700 -0.004 0.000 2.398 58 S HA 0.112 4.582 4.470 -0.000 0.000 0.220 58 S C 2.009 176.607 174.600 -0.004 0.000 1.046 58 S CA -0.107 58.090 58.200 -0.005 0.000 0.953 58 S CB -0.222 62.974 63.200 -0.006 0.000 0.856 58 S HN 0.199 nan 8.310 nan 0.000 0.506 59 L N 1.461 122.682 121.223 -0.003 0.000 2.376 59 L HA 0.102 4.442 4.340 -0.000 0.000 0.219 59 L C 2.517 179.388 176.870 0.002 0.000 1.133 59 L CA 0.533 55.372 54.840 -0.001 0.000 0.816 59 L CB -0.395 41.664 42.059 -0.000 0.000 0.933 59 L HN 0.457 nan 8.230 nan 0.000 0.449 60 M N -0.113 119.488 119.600 0.002 0.000 2.108 60 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 60 M C 1.650 177.957 176.300 0.010 0.000 1.066 60 M CA 1.753 57.054 55.300 0.002 0.000 1.107 60 M CB 0.091 32.689 32.600 -0.003 0.000 1.356 60 M HN 0.145 nan 8.290 nan 0.000 0.406 61 E N -0.686 119.523 120.200 0.014 0.000 2.479 61 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 61 E C 1.698 178.328 176.600 0.050 0.000 1.049 61 E CA 0.551 56.974 56.400 0.038 0.000 0.870 61 E CB -0.095 29.625 29.700 0.033 0.000 0.944 61 E HN 0.513 nan 8.360 nan 0.000 0.492 62 T N 1.326 115.891 114.554 0.019 0.000 2.777 62 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 62 T C -0.888 173.809 174.700 -0.004 0.000 1.040 62 T CA 0.965 63.063 62.100 -0.004 0.000 1.141 62 T CB -0.943 67.916 68.868 -0.015 0.000 0.868 62 T HN 0.130 nan 8.240 nan 0.000 0.444 63 P HA -0.158 nan 4.420 nan 0.000 0.216 63 P C 1.175 178.501 177.300 0.043 0.000 1.153 63 P CA 1.299 64.415 63.100 0.028 0.000 0.858 63 P CB -0.037 31.689 31.700 0.043 0.000 0.789 64 H N -0.227 118.827 119.070 -0.027 0.000 2.293 64 H HA -0.029 4.527 4.556 0.000 0.000 0.300 64 H C 2.097 177.397 175.328 -0.046 0.000 1.082 64 H CA 1.708 57.742 56.048 -0.025 0.000 1.308 64 H CB -0.400 29.351 29.762 -0.019 0.000 1.375 64 H HN -0.135 nan 8.280 nan 0.000 0.495 65 R N -0.075 120.360 120.500 -0.108 0.000 2.115 65 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 65 R C 2.593 178.746 176.300 -0.245 0.000 1.133 65 R CA 2.050 58.040 56.100 -0.184 0.000 0.935 65 R CB -0.585 29.655 30.300 -0.099 0.000 0.853 65 R HN 0.385 nan 8.270 nan 0.000 0.433 66 I N 0.482 120.910 120.570 -0.237 0.000 2.315 66 I HA -0.314 3.856 4.170 -0.000 0.000 0.251 66 I C 2.569 178.414 176.117 -0.454 0.000 1.125 66 I CA 1.300 62.362 61.300 -0.398 0.000 1.392 66 I CB -0.393 37.404 38.000 -0.338 0.000 1.065 66 I HN 0.285 nan 8.210 nan 0.000 0.424 67 A N 0.423 123.098 122.820 -0.243 0.000 1.872 67 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 67 A C 2.416 179.929 177.584 -0.118 0.000 1.187 67 A CA 1.394 53.364 52.037 -0.112 0.000 0.614 67 A CB -0.452 18.520 19.000 -0.047 0.000 0.826 67 A HN 0.254 nan 8.150 nan 0.000 0.442 68 K N -0.631 119.627 120.400 -0.236 0.000 2.147 68 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 68 K C 2.007 178.526 176.600 -0.134 0.000 1.049 68 K CA 1.556 57.725 56.287 -0.196 0.000 0.936 68 K CB -0.243 32.083 32.500 -0.291 0.000 0.722 68 K HN 0.588 nan 8.250 nan 0.000 0.446 69 M N -0.290 119.196 119.600 -0.190 0.000 2.123 69 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 69 M C 1.526 177.771 176.300 -0.092 0.000 1.069 69 M CA 1.462 56.650 55.300 -0.186 0.000 1.133 69 M CB -0.098 32.331 32.600 -0.286 0.000 1.356 69 M HN 0.041 nan 8.290 nan 0.000 0.415 70 Y N -0.073 120.148 120.300 -0.131 0.000 2.200 70 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 70 Y C 2.450 178.424 175.900 0.124 0.000 1.137 70 Y CA 0.982 59.057 58.100 -0.041 0.000 1.163 70 Y CB -1.345 37.239 38.460 0.206 0.000 0.988 70 Y HN 0.062 nan 8.280 nan 0.000 0.518 71 V N 0.181 120.234 119.914 0.231 0.000 2.256 71 V HA -0.184 3.936 4.120 -0.000 0.000 0.240 71 V C 1.188 177.335 176.094 0.088 0.000 1.036 71 V CA 2.097 64.490 62.300 0.156 0.000 1.008 71 V CB -0.429 31.456 31.823 0.103 0.000 0.648 71 V HN 0.272 nan 8.190 nan 0.000 0.453 72 D N -0.954 119.465 120.400 0.032 0.000 2.388 72 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 72 D C 1.012 177.298 176.300 -0.023 0.000 1.133 72 D CA 0.162 54.165 54.000 0.006 0.000 0.831 72 D CB 0.792 41.589 40.800 -0.006 0.000 0.962 72 D HN 0.611 nan 8.370 nan 0.000 0.502 73 E N 0.191 120.366 120.200 -0.042 0.000 3.139 73 E HA 0.139 4.489 4.350 -0.000 0.000 0.230 73 E C 1.798 178.325 176.600 -0.121 0.000 1.162 73 E CA -0.324 56.025 56.400 -0.084 0.000 0.976 73 E CB 0.125 29.759 29.700 -0.110 0.000 3.084 73 E HN 0.040 nan 8.360 nan 0.000 0.569 74 I N -0.799 119.640 120.570 -0.218 0.000 3.241 74 I HA 0.033 4.203 4.170 -0.000 0.000 0.280 74 I C 0.676 176.645 176.117 -0.246 0.000 1.320 74 I CA 1.023 62.144 61.300 -0.298 0.000 1.413 74 I CB -0.021 37.720 38.000 -0.431 0.000 1.060 74 I HN 0.002 nan 8.210 nan 0.000 0.500 75 F N 0.985 120.873 119.950 -0.104 0.000 2.729 75 F HA 0.231 4.758 4.527 -0.000 0.000 0.315 75 F C 2.415 178.106 175.800 -0.181 0.000 1.102 75 F CA -0.394 57.512 58.000 -0.157 0.000 1.204 75 F CB -0.453 38.470 39.000 -0.129 0.000 1.052 75 F HN 0.148 nan 8.300 nan 0.000 0.551 76 S N -0.333 115.362 115.700 -0.009 0.000 2.420 76 S HA -0.184 4.286 4.470 -0.000 0.000 0.237 76 S C 2.377 176.818 174.600 -0.264 0.000 1.023 76 S CA 1.436 59.586 58.200 -0.083 0.000 0.991 76 S CB -1.117 62.042 63.200 -0.070 0.000 0.792 76 S HN 0.377 nan 8.310 nan 0.000 0.488 77 G N 1.450 109.968 108.800 -0.469 0.000 2.498 77 G HA2 0.000 3.960 3.960 -0.000 0.000 0.219 77 G HA3 0.000 3.960 3.960 -0.000 0.000 0.219 77 G C 1.310 175.670 174.900 -0.900 0.000 1.119 77 G CA 0.688 45.093 45.100 -1.158 0.000 0.766 77 G HN 0.551 nan 8.290 nan 0.000 0.552 78 L N -0.050 120.942 121.223 -0.384 0.000 2.201 78 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 78 L C 0.914 177.721 176.870 -0.104 0.000 1.105 78 L CA 0.476 55.196 54.840 -0.200 0.000 0.775 78 L CB -0.117 41.870 42.059 -0.120 0.000 0.913 78 L HN 0.161 nan 8.230 nan 0.000 0.440 79 D N -1.733 118.612 120.400 -0.091 0.000 2.232 79 D HA 0.045 4.685 4.640 -0.000 0.000 0.242 79 D C 0.436 176.817 176.300 0.134 0.000 1.093 79 D CA -0.317 53.710 54.000 0.045 0.000 0.845 79 D CB 0.893 41.723 40.800 0.050 0.000 1.124 79 D HN -0.016 nan 8.370 nan 0.000 0.467 80 Y N 2.532 122.943 120.300 0.186 0.000 2.616 80 Y HA 0.099 4.649 4.550 -0.000 0.000 0.296 80 Y C 2.223 178.218 175.900 0.158 0.000 1.154 80 Y CA 0.729 58.978 58.100 0.249 0.000 1.325 80 Y CB 0.088 38.570 38.460 0.037 0.000 1.007 80 Y HN 0.630 nan 8.280 nan 0.000 0.542 81 A N -0.033 122.917 122.820 0.217 0.000 2.121 81 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 81 A C 1.710 179.377 177.584 0.139 0.000 1.154 81 A CA 1.396 53.518 52.037 0.141 0.000 0.679 81 A CB -0.324 18.733 19.000 0.095 0.000 0.795 81 A HN 0.379 nan 8.150 nan 0.000 0.458 82 N N -1.223 117.590 118.700 0.188 0.000 2.336 82 N HA 0.079 4.819 4.740 -0.000 0.000 0.189 82 N C -0.031 175.561 175.510 0.136 0.000 1.113 82 N CA -0.194 52.958 53.050 0.171 0.000 0.858 82 N CB -0.231 38.362 38.487 0.176 0.000 0.970 82 N HN 0.471 nan 8.380 nan 0.000 0.471 83 F N 4.489 124.352 119.950 -0.145 0.000 2.629 83 F HA 0.029 4.556 4.527 -0.000 0.000 0.377 83 F C -1.517 174.104 175.800 -0.298 0.000 1.101 83 F CA -1.446 56.183 58.000 -0.618 0.000 1.301 83 F CB 0.370 39.061 39.000 -0.515 0.000 1.062 83 F HN 0.015 nan 8.300 nan 0.000 0.583 84 P HA 0.030 nan 4.420 nan 0.000 0.271 84 P C -1.395 175.846 177.300 -0.097 0.000 1.216 84 P CA -0.302 62.612 63.100 -0.310 0.000 0.776 84 P CB 0.566 32.026 31.700 -0.401 0.000 0.881 85 K N 2.838 123.221 120.400 -0.028 0.000 2.412 85 K HA 0.198 4.518 4.320 -0.000 0.000 0.284 85 K C 0.347 176.955 176.600 0.014 0.000 1.046 85 K CA -0.169 56.133 56.287 0.024 0.000 0.999 85 K CB 0.109 32.617 32.500 0.012 0.000 0.941 85 K HN 0.379 nan 8.250 nan 0.000 0.474 86 I N 2.793 123.397 120.570 0.057 0.000 2.428 86 I HA 0.205 4.375 4.170 -0.000 0.000 0.296 86 I C 0.731 176.866 176.117 0.030 0.000 0.985 86 I CA -0.352 60.974 61.300 0.044 0.000 1.260 86 I CB 1.196 39.254 38.000 0.095 0.000 1.389 86 I HN 0.665 nan 8.210 nan 0.000 0.484 87 T N 4.889 119.454 114.554 0.018 0.000 2.912 87 T HA 0.821 5.171 4.350 -0.000 0.000 0.299 87 T C -0.859 173.852 174.700 0.019 0.000 1.052 87 T CA -0.724 61.387 62.100 0.018 0.000 0.996 87 T CB 1.785 70.662 68.868 0.015 0.000 1.070 87 T HN 0.372 nan 8.240 nan 0.000 0.465 88 L N 2.784 124.020 121.223 0.022 0.000 2.350 88 L HA 0.808 5.148 4.340 -0.000 0.000 0.260 88 L C -0.604 176.284 176.870 0.031 0.000 1.015 88 L CA -1.526 53.331 54.840 0.028 0.000 0.821 88 L CB 2.223 44.297 42.059 0.025 0.000 1.370 88 L HN 0.890 nan 8.230 nan 0.000 0.416 89 I N -2.650 117.944 120.570 0.041 0.000 2.785 89 I HA 0.515 4.685 4.170 -0.000 0.000 0.302 89 I C -0.366 175.776 176.117 0.041 0.000 1.069 89 I CA -0.752 60.570 61.300 0.037 0.000 1.045 89 I CB 2.072 40.093 38.000 0.036 0.000 1.236 89 I HN 0.575 nan 8.210 nan 0.000 0.429 90 E N 2.805 123.025 120.200 0.033 0.000 2.465 90 E HA -0.101 4.249 4.350 -0.000 0.000 0.260 90 E C -0.141 176.481 176.600 0.037 0.000 0.980 90 E CA 0.061 56.480 56.400 0.032 0.000 0.927 90 E CB 0.439 30.153 29.700 0.024 0.000 0.934 90 E HN 0.620 nan 8.360 nan 0.000 0.459 91 N N 4.111 122.836 118.700 0.042 0.000 3.193 91 N HA -0.033 4.707 4.740 -0.000 0.000 0.312 91 N C 0.267 175.794 175.510 0.028 0.000 1.261 91 N CA 0.359 53.434 53.050 0.042 0.000 1.208 91 N CB 0.117 38.634 38.487 0.049 0.000 1.471 91 N HN 0.382 nan 8.380 nan 0.000 0.548 92 K N 0.357 120.772 120.400 0.024 0.000 2.147 92 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 92 K C 1.198 177.807 176.600 0.015 0.000 1.049 92 K CA 1.301 57.598 56.287 0.018 0.000 0.936 92 K CB 0.034 32.544 32.500 0.017 0.000 0.722 92 K HN 0.401 nan 8.250 nan 0.000 0.446 93 M N 0.674 120.283 119.600 0.016 0.000 2.549 93 M HA -0.039 4.441 4.480 -0.000 0.000 0.260 93 M C 0.076 176.380 176.300 0.007 0.000 1.076 93 M CA 0.977 56.284 55.300 0.011 0.000 1.090 93 M CB -0.273 32.334 32.600 0.011 0.000 1.418 93 M HN -0.100 nan 8.290 nan 0.000 0.486 94 K N -0.259 120.146 120.400 0.009 0.000 3.096 94 K HA -0.112 4.208 4.320 -0.000 0.000 0.266 94 K C -1.032 175.568 176.600 -0.002 0.000 1.043 94 K CA 0.084 56.374 56.287 0.005 0.000 0.758 94 K CB -2.141 30.361 32.500 0.003 0.000 1.260 94 K HN 0.191 nan 8.250 nan 0.000 0.481 95 V N 2.231 122.143 119.914 -0.003 0.000 2.420 95 V HA -0.051 4.069 4.120 -0.000 0.000 0.274 95 V C 1.202 177.279 176.094 -0.028 0.000 1.003 95 V CA 0.974 63.263 62.300 -0.019 0.000 1.092 95 V CB 0.425 32.229 31.823 -0.031 0.000 1.002 95 V HN 0.425 nan 8.190 nan 0.000 0.473 96 D N 2.869 123.252 120.400 -0.029 0.000 2.501 96 D HA 0.158 4.798 4.640 -0.000 0.000 0.226 96 D C 0.258 176.530 176.300 -0.046 0.000 1.198 96 D CA -0.258 53.721 54.000 -0.034 0.000 0.830 96 D CB 0.685 41.470 40.800 -0.025 0.000 1.014 96 D HN 0.448 nan 8.370 nan 0.000 0.496 97 E N 0.524 120.693 120.200 -0.052 0.000 2.339 97 E HA 0.352 4.702 4.350 -0.000 0.000 0.262 97 E C 0.341 176.902 176.600 -0.065 0.000 0.934 97 E CA -0.888 55.483 56.400 -0.047 0.000 0.802 97 E CB 2.083 31.768 29.700 -0.025 0.000 1.275 97 E HN 0.246 nan 8.360 nan 0.000 0.427 98 M N -0.577 119.010 119.600 -0.022 0.000 2.233 98 M HA 0.402 4.882 4.480 -0.000 0.000 0.350 98 M C -0.526 175.749 176.300 -0.041 0.000 1.176 98 M CA -0.529 54.773 55.300 0.003 0.000 1.150 98 M CB 0.527 33.252 32.600 0.209 0.000 1.530 98 M HN -0.054 nan 8.290 nan 0.000 0.459 99 V N 3.144 122.958 119.914 -0.165 0.000 2.347 99 V HA 0.408 4.528 4.120 -0.000 0.000 0.280 99 V C -0.105 175.997 176.094 0.014 0.000 1.021 99 V CA -0.365 61.861 62.300 -0.123 0.000 0.847 99 V CB 1.437 33.090 31.823 -0.283 0.000 0.990 99 V HN 1.021 nan 8.190 nan 0.000 0.444 100 T N 4.550 119.156 114.554 0.086 0.000 2.807 100 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 100 T C -0.432 174.344 174.700 0.126 0.000 0.993 100 T CA -0.402 61.783 62.100 0.143 0.000 0.970 100 T CB 1.766 70.744 68.868 0.183 0.000 0.950 100 T HN 0.325 nan 8.240 nan 0.000 0.441 101 V N 5.158 125.153 119.914 0.134 0.000 2.409 101 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 101 V C 0.318 176.474 176.094 0.104 0.000 1.020 101 V CA -0.970 61.394 62.300 0.106 0.000 0.848 101 V CB 1.127 33.010 31.823 0.099 0.000 0.990 101 V HN 0.828 nan 8.190 nan 0.000 0.430 102 R N 2.310 122.865 120.500 0.092 0.000 2.856 102 R HA 0.542 4.882 4.340 -0.000 0.000 0.258 102 R C -0.675 175.663 176.300 0.063 0.000 1.066 102 R CA -0.614 55.540 56.100 0.089 0.000 1.045 102 R CB 1.065 31.443 30.300 0.129 0.000 1.178 102 R HN 0.589 nan 8.270 nan 0.000 0.499 103 D N 0.546 120.974 120.400 0.048 0.000 2.708 103 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 103 D C -0.170 176.139 176.300 0.015 0.000 1.146 103 D CA 1.028 55.041 54.000 0.022 0.000 0.662 103 D CB -1.040 39.772 40.800 0.021 0.000 1.059 103 D HN 0.483 nan 8.370 nan 0.000 0.428 104 I N 0.614 121.198 120.570 0.023 0.000 2.556 104 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 104 I C 1.396 177.517 176.117 0.006 0.000 1.114 104 I CA 0.358 61.669 61.300 0.019 0.000 1.418 104 I CB 0.602 38.619 38.000 0.029 0.000 1.394 104 I HN -0.209 nan 8.210 nan 0.000 0.552 105 T N 7.821 122.374 114.554 -0.002 0.000 2.817 105 T HA 0.260 4.610 4.350 -0.000 0.000 0.295 105 T C -0.267 174.428 174.700 -0.008 0.000 0.958 105 T CA 0.096 62.190 62.100 -0.011 0.000 1.157 105 T CB 0.041 68.899 68.868 -0.016 0.000 0.898 105 T HN 0.322 nan 8.240 nan 0.000 0.536 106 L N 5.321 126.537 121.223 -0.011 0.000 2.406 106 L HA 0.548 4.888 4.340 -0.000 0.000 0.270 106 L C -0.210 176.647 176.870 -0.021 0.000 0.982 106 L CA -0.552 54.283 54.840 -0.009 0.000 0.843 106 L CB 1.431 43.490 42.059 0.001 0.000 1.225 106 L HN 0.688 nan 8.230 nan 0.000 0.412 107 T N 0.626 115.163 114.554 -0.028 0.000 2.792 107 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 107 T C -0.395 174.278 174.700 -0.045 0.000 0.990 107 T CA -0.557 61.519 62.100 -0.040 0.000 0.960 107 T CB 1.925 70.762 68.868 -0.051 0.000 0.939 107 T HN 0.501 nan 8.240 nan 0.000 0.439 108 S N 1.339 117.011 115.700 -0.047 0.000 2.880 108 S HA 0.838 5.308 4.470 -0.000 0.000 0.308 108 S C -1.278 173.298 174.600 -0.040 0.000 1.195 108 S CA -0.669 57.506 58.200 -0.042 0.000 0.866 108 S CB 1.569 64.754 63.200 -0.025 0.000 1.254 108 S HN 0.927 nan 8.310 nan 0.000 0.571 109 T N 1.362 115.905 114.554 -0.018 0.000 2.916 109 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 109 T C -0.437 174.288 174.700 0.042 0.000 1.031 109 T CA -0.524 61.574 62.100 -0.003 0.000 0.993 109 T CB 0.587 69.428 68.868 -0.045 0.000 1.045 109 T HN 0.947 nan 8.240 nan 0.000 0.454 110 C N 3.199 122.573 119.300 0.124 0.000 2.349 110 C HA 0.400 4.860 4.460 -0.000 0.000 0.348 110 C C 1.807 176.909 174.990 0.186 0.000 1.223 110 C CA -0.647 58.496 59.018 0.210 0.000 1.746 110 C CB -1.042 26.910 27.740 0.353 0.000 2.360 110 C HN 1.089 nan 8.230 nan 0.000 0.533 111 E N 3.232 123.505 120.200 0.121 0.000 2.273 111 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 111 E C 1.748 178.507 176.600 0.264 0.000 1.002 111 E CA 1.708 58.199 56.400 0.150 0.000 0.828 111 E CB -0.172 29.570 29.700 0.070 0.000 0.747 111 E HN 0.904 nan 8.360 nan 0.000 0.491 112 S N 0.553 116.359 115.700 0.176 0.000 2.371 112 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 112 S C 1.639 176.147 174.600 -0.153 0.000 1.029 112 S CA 1.055 59.261 58.200 0.010 0.000 0.978 112 S CB -0.416 62.802 63.200 0.029 0.000 0.833 112 S HN 0.461 nan 8.310 nan 0.000 0.466 113 H N -1.299 117.910 119.070 0.232 0.000 3.058 113 H HA 0.319 4.875 4.556 -0.000 0.000 0.266 113 H C -0.536 175.015 175.328 0.370 0.000 1.135 113 H CA -0.191 55.990 56.048 0.223 0.000 1.174 113 H CB 0.375 30.238 29.762 0.167 0.000 1.581 113 H HN 0.292 nan 8.280 nan 0.000 0.553 114 F N 1.120 121.180 119.950 0.183 0.000 3.074 114 F HA -0.218 4.309 4.527 -0.000 0.000 0.287 114 F C -0.235 175.679 175.800 0.190 0.000 0.932 114 F CA 0.094 58.203 58.000 0.182 0.000 0.995 114 F CB -1.975 37.117 39.000 0.153 0.000 0.966 114 F HN -0.148 nan 8.300 nan 0.000 0.721 115 V N -0.692 119.399 119.914 0.296 0.000 2.815 115 V HA 0.443 4.563 4.120 -0.000 0.000 0.314 115 V C 0.747 176.930 176.094 0.148 0.000 1.064 115 V CA -1.024 61.401 62.300 0.209 0.000 0.952 115 V CB 2.159 34.116 31.823 0.223 0.000 1.020 115 V HN 0.159 nan 8.190 nan 0.000 0.439 116 T N 4.505 119.115 114.554 0.094 0.000 2.891 116 T HA 0.183 4.533 4.350 -0.000 0.000 0.296 116 T C -0.130 174.661 174.700 0.151 0.000 1.025 116 T CA 0.851 62.988 62.100 0.062 0.000 1.149 116 T CB -0.252 68.568 68.868 -0.080 0.000 1.007 116 T HN 0.368 nan 8.240 nan 0.000 0.528 117 I N 3.183 123.771 120.570 0.030 0.000 2.382 117 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 117 I C -0.332 175.766 176.117 -0.032 0.000 1.007 117 I CA -0.706 60.538 61.300 -0.094 0.000 1.142 117 I CB 1.529 39.397 38.000 -0.221 0.000 1.289 117 I HN 0.533 nan 8.210 nan 0.000 0.453 118 D N 5.307 125.729 120.400 0.036 0.000 2.349 118 D HA 0.684 5.324 4.640 -0.000 0.000 0.232 118 D C -0.137 176.157 176.300 -0.010 0.000 1.071 118 D CA -0.004 54.022 54.000 0.043 0.000 0.832 118 D CB 1.524 42.415 40.800 0.152 0.000 1.086 118 D HN 0.657 nan 8.370 nan 0.000 0.504 119 G N 2.001 110.786 108.800 -0.024 0.000 2.827 119 G HA2 0.613 4.573 3.960 -0.000 0.000 0.296 119 G HA3 0.613 4.573 3.960 -0.000 0.000 0.296 119 G C -1.348 173.539 174.900 -0.022 0.000 1.362 119 G CA -0.763 44.320 45.100 -0.029 0.000 0.809 119 G HN 0.302 nan 8.290 nan 0.000 0.522 120 K N -0.696 119.693 120.400 -0.018 0.000 2.468 120 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 120 K C -0.571 176.030 176.600 0.001 0.000 0.932 120 K CA -0.206 56.073 56.287 -0.013 0.000 0.794 120 K CB 2.146 34.631 32.500 -0.025 0.000 1.241 120 K HN 0.856 nan 8.250 nan 0.000 0.428 121 A N 1.476 124.304 122.820 0.014 0.000 2.355 121 A HA 0.771 5.091 4.320 -0.000 0.000 0.324 121 A C -0.913 176.698 177.584 0.044 0.000 1.117 121 A CA -0.552 51.505 52.037 0.032 0.000 0.785 121 A CB 1.301 20.326 19.000 0.042 0.000 1.254 121 A HN 0.526 nan 8.150 nan 0.000 0.453 122 T N 1.756 116.350 114.554 0.066 0.000 2.892 122 T HA 0.507 4.857 4.350 -0.000 0.000 0.311 122 T C -0.760 174.044 174.700 0.174 0.000 1.033 122 T CA -0.182 61.977 62.100 0.098 0.000 0.991 122 T CB 0.746 69.642 68.868 0.047 0.000 0.981 122 T HN 0.482 nan 8.240 nan 0.000 0.457 123 V N 2.499 122.498 119.914 0.140 0.000 2.581 123 V HA 0.961 5.081 4.120 -0.000 0.000 0.303 123 V C -0.026 176.138 176.094 0.117 0.000 1.041 123 V CA -0.806 61.554 62.300 0.100 0.000 0.907 123 V CB 1.649 33.509 31.823 0.062 0.000 0.994 123 V HN 1.016 nan 8.190 nan 0.000 0.442 124 A N 3.949 126.750 122.820 -0.031 0.000 2.520 124 A HA 0.950 5.270 4.320 -0.000 0.000 0.298 124 A C -1.480 176.088 177.584 -0.026 0.000 1.051 124 A CA -0.560 51.470 52.037 -0.012 0.000 0.690 124 A CB 1.833 20.811 19.000 -0.037 0.000 1.281 124 A HN 1.404 nan 8.150 nan 0.000 0.402 125 Y N -0.701 119.623 120.300 0.040 0.000 2.597 125 Y HA 0.804 5.354 4.550 0.000 0.000 0.340 125 Y C -1.514 174.517 175.900 0.218 0.000 1.097 125 Y CA -1.696 56.503 58.100 0.165 0.000 1.037 125 Y CB 0.999 39.504 38.460 0.074 0.000 1.305 125 Y HN 0.501 nan 8.280 nan 0.000 0.463 126 I N 3.613 124.272 120.570 0.149 0.000 2.354 126 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 126 I C -2.530 173.606 176.117 0.030 0.000 1.007 126 I CA -2.237 59.031 61.300 -0.055 0.000 1.167 126 I CB 1.644 39.618 38.000 -0.042 0.000 1.320 126 I HN 0.386 nan 8.210 nan 0.000 0.458 127 P HA 0.023 nan 4.420 nan 0.000 0.262 127 P C 0.011 177.370 177.300 0.099 0.000 1.182 127 P CA 0.191 63.370 63.100 0.132 0.000 0.761 127 P CB 1.050 32.779 31.700 0.049 0.000 0.795 128 K N 2.346 122.822 120.400 0.127 0.000 2.312 128 K HA 0.056 4.376 4.320 -0.000 0.000 0.223 128 K C 0.530 177.166 176.600 0.060 0.000 1.043 128 K CA 0.570 56.902 56.287 0.074 0.000 0.981 128 K CB 0.153 32.695 32.500 0.071 0.000 1.142 128 K HN 0.344 nan 8.250 nan 0.000 0.463 129 D N 0.043 120.480 120.400 0.062 0.000 2.431 129 D HA 0.175 4.815 4.640 -0.000 0.000 0.213 129 D C -0.755 175.580 176.300 0.058 0.000 1.130 129 D CA 0.190 54.219 54.000 0.048 0.000 0.834 129 D CB 1.362 42.183 40.800 0.035 0.000 0.985 129 D HN -0.020 nan 8.370 nan 0.000 0.504 130 S N 0.048 115.800 115.700 0.086 0.000 2.546 130 S HA 0.390 4.860 4.470 -0.000 0.000 0.272 130 S C -0.545 174.149 174.600 0.158 0.000 1.140 130 S CA -0.599 57.657 58.200 0.093 0.000 0.920 130 S CB 3.031 66.270 63.200 0.064 0.000 1.083 130 S HN -0.172 nan 8.310 nan 0.000 0.476 131 V N 3.535 123.533 119.914 0.140 0.000 2.398 131 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 131 V C -0.113 176.071 176.094 0.151 0.000 1.026 131 V CA -0.628 61.792 62.300 0.201 0.000 0.868 131 V CB 1.404 33.305 31.823 0.131 0.000 0.982 131 V HN 0.857 nan 8.190 nan 0.000 0.443 132 I N 3.549 124.222 120.570 0.173 0.000 2.440 132 I HA 0.607 4.777 4.170 -0.000 0.000 0.294 132 I C 1.076 177.239 176.117 0.078 0.000 0.995 132 I CA -0.194 61.141 61.300 0.058 0.000 1.306 132 I CB 1.235 39.191 38.000 -0.074 0.000 1.407 132 I HN 0.735 nan 8.210 nan 0.000 0.501 133 G N 7.069 115.895 108.800 0.044 0.000 2.248 133 G HA2 0.093 4.053 3.960 -0.000 0.000 0.260 133 G HA3 0.093 4.053 3.960 -0.000 0.000 0.260 133 G C 0.903 175.827 174.900 0.040 0.000 1.214 133 G CA -0.296 44.828 45.100 0.040 0.000 0.979 133 G HN 0.837 nan 8.290 nan 0.000 0.454 134 L N 2.666 123.924 121.223 0.059 0.000 2.030 134 L HA -0.334 4.006 4.340 -0.000 0.000 0.222 134 L C 3.261 180.151 176.870 0.034 0.000 1.082 134 L CA 2.224 57.101 54.840 0.062 0.000 0.785 134 L CB -0.636 41.459 42.059 0.060 0.000 0.895 134 L HN 0.732 nan 8.230 nan 0.000 0.439 135 S N -0.679 115.032 115.700 0.018 0.000 2.383 135 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 135 S C 1.919 176.509 174.600 -0.017 0.000 1.030 135 S CA 0.946 59.146 58.200 0.001 0.000 1.002 135 S CB -0.310 62.887 63.200 -0.005 0.000 0.829 135 S HN 0.301 nan 8.310 nan 0.000 0.467 136 K N 1.641 122.027 120.400 -0.022 0.000 2.160 136 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 136 K C 1.984 178.552 176.600 -0.054 0.000 1.047 136 K CA 1.195 57.452 56.287 -0.051 0.000 0.930 136 K CB -0.950 31.525 32.500 -0.041 0.000 0.720 136 K HN 0.546 nan 8.250 nan 0.000 0.450 137 I N 1.566 122.122 120.570 -0.023 0.000 2.142 137 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 137 I C 2.020 178.136 176.117 -0.002 0.000 1.078 137 I CA 1.267 62.562 61.300 -0.009 0.000 1.343 137 I CB -0.442 37.574 38.000 0.027 0.000 1.046 137 I HN 0.273 nan 8.210 nan 0.000 0.405 138 N N 0.995 119.695 118.700 0.001 0.000 2.043 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 138 N C 1.938 177.435 175.510 -0.022 0.000 1.037 138 N CA 1.309 54.359 53.050 -0.000 0.000 0.851 138 N CB -0.325 38.161 38.487 -0.002 0.000 1.027 138 N HN 0.398 nan 8.380 nan 0.000 0.422 139 R N 0.884 121.351 120.500 -0.054 0.000 2.105 139 R HA -0.057 4.283 4.340 -0.000 0.000 0.239 139 R C 2.290 178.504 176.300 -0.143 0.000 1.135 139 R CA 0.956 56.997 56.100 -0.099 0.000 0.967 139 R CB -0.437 29.785 30.300 -0.131 0.000 0.861 139 R HN 0.320 nan 8.270 nan 0.000 0.442 140 I N 0.390 120.875 120.570 -0.141 0.000 2.394 140 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 140 I C 2.202 178.374 176.117 0.092 0.000 1.136 140 I CA 0.872 62.093 61.300 -0.132 0.000 1.425 140 I CB -0.045 37.930 38.000 -0.042 0.000 1.079 140 I HN -0.037 nan 8.210 nan 0.000 0.425 141 V N 0.057 120.020 119.914 0.083 0.000 2.323 141 V HA -0.233 3.886 4.120 -0.000 0.000 0.244 141 V C 2.352 178.510 176.094 0.106 0.000 1.041 141 V CA 1.504 63.882 62.300 0.130 0.000 1.025 141 V CB -0.602 31.266 31.823 0.074 0.000 0.656 141 V HN 0.420 nan 8.190 nan 0.000 0.451 142 Q N -1.087 118.734 119.800 0.034 0.000 2.364 142 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 142 Q C 1.990 177.970 176.000 -0.033 0.000 0.970 142 Q CA 1.311 57.112 55.803 -0.002 0.000 0.888 142 Q CB -0.318 28.405 28.738 -0.025 0.000 0.951 142 Q HN 0.709 nan 8.270 nan 0.000 0.469 143 F N 0.274 120.077 119.950 -0.245 0.000 2.060 143 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 143 F C 1.583 177.153 175.800 -0.383 0.000 1.120 143 F CA 1.279 59.022 58.000 -0.428 0.000 1.205 143 F CB -0.356 38.176 39.000 -0.779 0.000 0.986 143 F HN -0.071 nan 8.300 nan 0.000 0.470 144 F N 0.529 120.491 119.950 0.019 0.000 2.451 144 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 144 F C 2.402 178.144 175.800 -0.097 0.000 1.101 144 F CA 0.761 58.719 58.000 -0.069 0.000 1.436 144 F CB -1.333 37.728 39.000 0.102 0.000 1.074 144 F HN 0.106 nan 8.300 nan 0.000 0.553 145 A N -0.996 121.857 122.820 0.055 0.000 1.970 145 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 145 A C 1.473 179.035 177.584 -0.037 0.000 1.170 145 A CA 0.585 52.633 52.037 0.019 0.000 0.645 145 A CB -0.322 18.685 19.000 0.011 0.000 0.816 145 A HN 0.117 nan 8.150 nan 0.000 0.447 146 Q N 1.163 120.897 119.800 -0.110 0.000 3.184 146 Q HA 0.324 4.664 4.340 -0.000 0.000 0.288 146 Q C -0.671 175.293 176.000 -0.061 0.000 1.412 146 Q CA 0.467 56.206 55.803 -0.106 0.000 0.991 146 Q CB -0.386 28.255 28.738 -0.163 0.000 1.688 146 Q HN 0.596 nan 8.270 nan 0.000 0.554 147 R N 0.045 120.571 120.500 0.043 0.000 2.728 147 R HA 0.373 4.713 4.340 -0.000 0.000 0.274 147 R C -2.971 173.307 176.300 -0.037 0.000 1.032 147 R CA -1.980 54.123 56.100 0.005 0.000 0.866 147 R CB 0.892 31.127 30.300 -0.108 0.000 1.263 147 R HN 0.017 nan 8.270 nan 0.000 0.475 148 P HA 0.079 nan 4.420 nan 0.000 0.271 148 P C -0.941 176.299 177.300 -0.100 0.000 1.233 148 P CA 0.102 63.027 63.100 -0.292 0.000 0.764 148 P CB 0.766 32.193 31.700 -0.455 0.000 0.825 149 Q N 1.486 121.274 119.800 -0.020 0.000 2.496 149 Q HA 0.610 4.950 4.340 -0.000 0.000 0.286 149 Q C -1.064 174.979 176.000 0.072 0.000 1.103 149 Q CA -0.937 54.883 55.803 0.028 0.000 0.813 149 Q CB 2.540 31.304 28.738 0.043 0.000 1.444 149 Q HN 0.075 nan 8.270 nan 0.000 0.443 150 V N 1.718 121.675 119.914 0.072 0.000 2.409 150 V HA 0.140 4.260 4.120 -0.000 0.000 0.290 150 V C 1.196 177.345 176.094 0.091 0.000 1.017 150 V CA -0.420 61.930 62.300 0.084 0.000 0.841 150 V CB 1.447 33.298 31.823 0.046 0.000 1.003 150 V HN 0.783 nan 8.190 nan 0.000 0.426 151 Q N 2.522 122.409 119.800 0.145 0.000 2.047 151 Q HA -0.309 4.031 4.340 -0.000 0.000 0.211 151 Q C 1.745 177.787 176.000 0.070 0.000 1.005 151 Q CA 2.884 58.764 55.803 0.128 0.000 0.866 151 Q CB 0.184 29.045 28.738 0.205 0.000 0.938 151 Q HN 0.900 nan 8.270 nan 0.000 0.414 152 E N -0.131 120.101 120.200 0.053 0.000 2.108 152 E HA -0.254 4.096 4.350 -0.000 0.000 0.203 152 E C 1.884 178.494 176.600 0.018 0.000 1.022 152 E CA 1.729 58.147 56.400 0.030 0.000 0.823 152 E CB -0.263 29.448 29.700 0.019 0.000 0.744 152 E HN 0.274 nan 8.360 nan 0.000 0.456 153 R N 0.127 120.638 120.500 0.018 0.000 2.073 153 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 153 R C 2.253 178.548 176.300 -0.009 0.000 1.120 153 R CA 0.882 56.984 56.100 0.003 0.000 0.967 153 R CB -0.296 30.010 30.300 0.010 0.000 0.862 153 R HN 0.220 nan 8.270 nan 0.000 0.436 154 L N 1.099 122.332 121.223 0.016 0.000 1.990 154 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 154 L C 1.906 178.767 176.870 -0.014 0.000 1.072 154 L CA 2.331 57.183 54.840 0.019 0.000 0.755 154 L CB -1.131 40.962 42.059 0.055 0.000 0.889 154 L HN 0.161 nan 8.230 nan 0.000 0.432 155 T N -0.256 114.301 114.554 0.005 0.000 2.624 155 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 155 T C 1.835 176.511 174.700 -0.040 0.000 1.041 155 T CA 1.821 63.920 62.100 -0.001 0.000 1.159 155 T CB -0.342 68.536 68.868 0.017 0.000 0.863 155 T HN 0.441 nan 8.240 nan 0.000 0.434 156 Q N 1.072 120.844 119.800 -0.045 0.000 2.061 156 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 156 Q C 2.530 178.452 176.000 -0.131 0.000 0.984 156 Q CA 1.603 57.366 55.803 -0.066 0.000 0.846 156 Q CB -0.465 28.244 28.738 -0.049 0.000 0.902 156 Q HN 0.692 nan 8.270 nan 0.000 0.421 157 Q N -0.193 119.487 119.800 -0.200 0.000 2.135 157 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 157 Q C 2.142 177.806 176.000 -0.560 0.000 0.981 157 Q CA 0.843 56.388 55.803 -0.431 0.000 0.856 157 Q CB -0.083 28.303 28.738 -0.586 0.000 0.902 157 Q HN 0.344 nan 8.270 nan 0.000 0.425 158 I N 0.495 120.869 120.570 -0.328 0.000 2.226 158 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 158 I C 2.308 178.375 176.117 -0.083 0.000 1.100 158 I CA 0.877 62.096 61.300 -0.135 0.000 1.374 158 I CB -0.940 37.059 38.000 -0.002 0.000 1.057 158 I HN 0.267 nan 8.210 nan 0.000 0.413 159 L N 1.359 122.528 121.223 -0.089 0.000 1.932 159 L HA -0.195 4.145 4.340 -0.000 0.000 0.217 159 L C 2.452 179.290 176.870 -0.053 0.000 1.077 159 L CA 1.931 56.731 54.840 -0.067 0.000 0.765 159 L CB -0.847 41.174 42.059 -0.063 0.000 0.888 159 L HN 0.029 nan 8.230 nan 0.000 0.433 160 I N 0.356 120.888 120.570 -0.063 0.000 2.181 160 I HA -0.370 3.800 4.170 -0.000 0.000 0.247 160 I C 2.701 178.811 176.117 -0.012 0.000 1.081 160 I CA 1.743 63.018 61.300 -0.042 0.000 1.340 160 I CB -2.120 35.846 38.000 -0.056 0.000 1.036 160 I HN 0.467 nan 8.210 nan 0.000 0.417 161 A N 0.932 123.746 122.820 -0.010 0.000 1.865 161 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 161 A C 2.445 180.093 177.584 0.106 0.000 1.191 161 A CA 1.486 53.595 52.037 0.120 0.000 0.623 161 A CB -0.924 18.231 19.000 0.259 0.000 0.826 161 A HN 0.410 nan 8.150 nan 0.000 0.444 162 L N -0.880 120.373 121.223 0.051 0.000 2.046 162 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 162 L C 2.949 179.801 176.870 -0.030 0.000 1.077 162 L CA 1.587 56.422 54.840 -0.009 0.000 0.747 162 L CB -0.608 41.419 42.059 -0.053 0.000 0.896 162 L HN 0.513 nan 8.230 nan 0.000 0.432 163 Q N -0.799 118.995 119.800 -0.011 0.000 2.096 163 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 163 Q C 2.187 178.190 176.000 0.004 0.000 0.982 163 Q CA 2.102 57.906 55.803 0.001 0.000 0.850 163 Q CB -0.236 28.505 28.738 0.006 0.000 0.901 163 Q HN 0.468 nan 8.270 nan 0.000 0.422 164 T N 1.242 115.803 114.554 0.011 0.000 2.737 164 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 164 T C 1.862 176.569 174.700 0.011 0.000 1.038 164 T CA 0.861 62.968 62.100 0.011 0.000 1.144 164 T CB -0.116 68.762 68.868 0.017 0.000 0.866 164 T HN 0.164 nan 8.240 nan 0.000 0.434 165 L N 0.310 121.547 121.223 0.023 0.000 2.044 165 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 165 L C 2.360 179.220 176.870 -0.017 0.000 1.075 165 L CA 1.061 55.912 54.840 0.018 0.000 0.747 165 L CB -0.534 41.558 42.059 0.055 0.000 0.903 165 L HN 0.236 nan 8.230 nan 0.000 0.435 166 L N -0.117 121.073 121.223 -0.055 0.000 2.376 166 L HA 0.032 4.372 4.340 -0.000 0.000 0.219 166 L C 1.346 178.216 176.870 0.000 0.000 1.133 166 L CA 0.663 55.459 54.840 -0.073 0.000 0.816 166 L CB -0.682 41.267 42.059 -0.183 0.000 0.933 166 L HN 0.522 nan 8.230 nan 0.000 0.449 167 G N 0.711 109.515 108.800 0.007 0.000 2.225 167 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 167 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 167 G C 0.031 174.952 174.900 0.036 0.000 1.060 167 G CA 0.319 45.431 45.100 0.020 0.000 0.833 167 G HN 0.314 nan 8.290 nan 0.000 0.498 168 T N -0.926 113.654 114.554 0.043 0.000 2.932 168 T HA 0.453 4.803 4.350 -0.000 0.000 0.318 168 T C 0.557 175.294 174.700 0.062 0.000 1.265 168 T CA -0.673 61.465 62.100 0.063 0.000 1.036 168 T CB 1.461 70.397 68.868 0.113 0.000 1.209 168 T HN -0.010 nan 8.240 nan 0.000 0.484 169 N N 1.205 119.940 118.700 0.058 0.000 2.424 169 N HA 0.004 4.744 4.740 -0.000 0.000 0.178 169 N C 0.038 175.613 175.510 0.108 0.000 1.060 169 N CA 0.213 53.298 53.050 0.058 0.000 0.901 169 N CB 0.091 38.600 38.487 0.037 0.000 0.979 169 N HN 0.439 nan 8.380 nan 0.000 0.451 170 N N 1.509 120.291 118.700 0.136 0.000 2.819 170 N HA 0.083 4.823 4.740 -0.000 0.000 0.284 170 N C -0.741 175.032 175.510 0.438 0.000 1.196 170 N CA 0.252 53.446 53.050 0.239 0.000 1.114 170 N CB 0.563 39.104 38.487 0.089 0.000 1.437 170 N HN -0.110 nan 8.380 nan 0.000 0.518 171 V N -0.036 120.077 119.914 0.331 0.000 2.888 171 V HA 0.780 4.900 4.120 -0.000 0.000 0.309 171 V C -0.493 175.386 176.094 -0.359 0.000 1.114 171 V CA -1.153 61.166 62.300 0.032 0.000 0.940 171 V CB 2.031 33.856 31.823 0.004 0.000 1.021 171 V HN 0.438 nan 8.190 nan 0.000 0.426 172 A N 3.426 125.699 122.820 -0.912 0.000 2.374 172 A HA 0.948 5.268 4.320 -0.000 0.000 0.305 172 A C -1.149 176.046 177.584 -0.649 0.000 1.053 172 A CA -0.555 50.811 52.037 -1.119 0.000 0.726 172 A CB 1.875 19.357 19.000 -2.530 0.000 1.229 172 A HN 0.724 nan 8.150 nan 0.000 0.431 173 V N 0.756 120.506 119.914 -0.273 0.000 2.960 173 V HA 0.895 5.015 4.120 -0.000 0.000 0.315 173 V C 0.102 176.279 176.094 0.139 0.000 1.087 173 V CA -0.480 61.801 62.300 -0.031 0.000 0.982 173 V CB 2.163 33.970 31.823 -0.027 0.000 1.039 173 V HN 1.058 nan 8.190 nan 0.000 0.437 174 S N 2.708 118.508 115.700 0.167 0.000 2.616 174 S HA 0.627 5.097 4.470 -0.000 0.000 0.276 174 S C -1.403 173.238 174.600 0.068 0.000 1.159 174 S CA -0.422 57.862 58.200 0.140 0.000 1.000 174 S CB 0.541 63.839 63.200 0.164 0.000 1.117 174 S HN 0.538 nan 8.310 nan 0.000 0.464 175 I N 3.502 124.100 120.570 0.048 0.000 2.404 175 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 175 I C -0.736 175.393 176.117 0.020 0.000 0.992 175 I CA -0.643 60.676 61.300 0.032 0.000 1.149 175 I CB 1.937 39.959 38.000 0.036 0.000 1.315 175 I HN 0.573 nan 8.210 nan 0.000 0.446 176 D N 5.504 125.906 120.400 0.004 0.000 2.408 176 D HA 0.754 5.394 4.640 -0.000 0.000 0.243 176 D C -1.085 175.212 176.300 -0.006 0.000 1.075 176 D CA -0.170 53.828 54.000 -0.002 0.000 0.832 176 D CB 1.564 42.352 40.800 -0.021 0.000 1.162 176 D HN 0.688 nan 8.370 nan 0.000 0.515 177 A N 2.548 125.370 122.820 0.002 0.000 2.587 177 A HA 0.643 4.963 4.320 -0.000 0.000 0.293 177 A C -1.515 176.051 177.584 -0.030 0.000 1.087 177 A CA -0.707 51.310 52.037 -0.032 0.000 0.692 177 A CB 1.670 20.620 19.000 -0.083 0.000 1.291 177 A HN 0.386 nan 8.150 nan 0.000 0.407 178 V N 2.643 122.506 119.914 -0.085 0.000 2.427 178 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 178 V C -0.533 175.439 176.094 -0.204 0.000 1.034 178 V CA -0.425 61.800 62.300 -0.125 0.000 0.893 178 V CB 1.274 32.990 31.823 -0.178 0.000 0.982 178 V HN 0.843 nan 8.190 nan 0.000 0.452 179 H N 5.050 124.028 119.070 -0.154 0.000 2.519 179 H HA 0.229 4.785 4.556 -0.000 0.000 0.316 179 H C -0.274 174.931 175.328 -0.204 0.000 1.065 179 H CA -0.079 55.918 56.048 -0.085 0.000 1.264 179 H CB 1.391 31.130 29.762 -0.039 0.000 1.413 179 H HN 0.667 nan 8.280 nan 0.000 0.465 180 Y N 1.138 121.473 120.300 0.058 0.000 2.561 180 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 180 Y C 2.650 178.557 175.900 0.013 0.000 1.141 180 Y CA 0.587 58.705 58.100 0.029 0.000 1.303 180 Y CB -0.000 38.467 38.460 0.011 0.000 1.015 180 Y HN 0.670 nan 8.280 nan 0.000 0.547 181 C N -3.007 116.354 119.300 0.102 0.000 2.448 181 C HA 0.021 4.481 4.460 -0.000 0.000 0.280 181 C C 2.074 176.992 174.990 -0.120 0.000 1.398 181 C CA 0.274 59.246 59.018 -0.078 0.000 1.774 181 C CB -1.333 26.356 27.740 -0.085 0.000 1.888 181 C HN 0.251 nan 8.230 nan 0.000 0.519 182 V N 0.364 120.251 119.914 -0.046 0.000 3.125 182 V HA 0.029 4.149 4.120 -0.000 0.000 0.249 182 V C 2.713 178.761 176.094 -0.076 0.000 1.113 182 V CA 1.410 63.672 62.300 -0.064 0.000 1.106 182 V CB -0.518 31.276 31.823 -0.048 0.000 0.768 182 V HN 0.536 nan 8.190 nan 0.000 0.468 183 K N 0.998 121.328 120.400 -0.116 0.000 2.056 183 K HA 0.152 4.472 4.320 -0.000 0.000 0.205 183 K C 1.707 178.287 176.600 -0.035 0.000 1.035 183 K CA 1.084 57.284 56.287 -0.145 0.000 0.955 183 K CB -0.130 32.127 32.500 -0.404 0.000 0.769 183 K HN 0.352 nan 8.250 nan 0.000 0.447 184 A N 1.771 124.629 122.820 0.064 0.000 2.412 184 A HA 0.115 4.435 4.320 -0.000 0.000 0.253 184 A C 0.242 177.863 177.584 0.063 0.000 1.334 184 A CA -0.039 52.075 52.037 0.128 0.000 0.929 184 A CB -0.244 18.916 19.000 0.267 0.000 0.983 184 A HN 0.304 nan 8.150 nan 0.000 0.508 185 R N -2.990 117.517 120.500 0.013 0.000 2.774 185 R HA 0.433 4.773 4.340 -0.000 0.000 0.279 185 R C 0.652 176.929 176.300 -0.039 0.000 1.022 185 R CA 0.060 56.151 56.100 -0.014 0.000 0.855 185 R CB -0.158 30.119 30.300 -0.038 0.000 1.279 185 R HN 1.088 nan 8.270 nan 0.000 0.485 186 G N 2.097 110.878 108.800 -0.031 0.000 2.629 186 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.313 186 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.313 186 G C 0.650 175.540 174.900 -0.017 0.000 1.217 186 G CA 0.680 45.765 45.100 -0.025 0.000 0.994 186 G HN 0.709 nan 8.290 nan 0.000 0.549 187 I N 2.426 122.984 120.570 -0.021 0.000 2.700 187 I HA 0.037 4.207 4.170 -0.000 0.000 0.261 187 I C 1.590 177.696 176.117 -0.018 0.000 1.219 187 I CA 1.689 62.979 61.300 -0.016 0.000 1.463 187 I CB -0.583 37.406 38.000 -0.019 0.000 1.092 187 I HN 0.537 nan 8.210 nan 0.000 0.452 188 R N 1.683 122.169 120.500 -0.023 0.000 3.127 188 R HA -0.213 4.127 4.340 -0.000 0.000 0.247 188 R C -0.351 175.934 176.300 -0.025 0.000 0.896 188 R CA 0.776 56.864 56.100 -0.020 0.000 0.624 188 R CB -2.093 28.203 30.300 -0.007 0.000 1.154 188 R HN 0.480 nan 8.270 nan 0.000 0.474 189 D N -0.112 120.265 120.400 -0.037 0.000 2.313 189 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 189 D C 0.794 177.063 176.300 -0.053 0.000 1.142 189 D CA 0.357 54.334 54.000 -0.038 0.000 0.847 189 D CB 1.243 42.020 40.800 -0.038 0.000 1.082 189 D HN 0.378 nan 8.370 nan 0.000 0.480 190 A N 2.812 125.608 122.820 -0.039 0.000 2.178 190 A HA -0.021 4.299 4.320 -0.000 0.000 0.211 190 A C 1.729 179.287 177.584 -0.044 0.000 1.157 190 A CA 1.150 53.161 52.037 -0.043 0.000 0.780 190 A CB -0.034 18.956 19.000 -0.016 0.000 0.828 190 A HN 0.632 nan 8.150 nan 0.000 0.476 191 T N -2.417 112.116 114.554 -0.036 0.000 3.034 191 T HA 0.117 4.467 4.350 -0.000 0.000 0.248 191 T C 1.250 175.931 174.700 -0.032 0.000 1.040 191 T CA 0.624 62.707 62.100 -0.028 0.000 1.107 191 T CB -0.831 68.027 68.868 -0.016 0.000 0.932 191 T HN 0.540 nan 8.240 nan 0.000 0.474 192 S N 1.612 117.291 115.700 -0.035 0.000 2.573 192 S HA 0.605 5.075 4.470 -0.000 0.000 0.277 192 S C -0.009 174.572 174.600 -0.031 0.000 1.346 192 S CA -0.413 57.770 58.200 -0.029 0.000 1.034 192 S CB 0.543 63.727 63.200 -0.028 0.000 0.879 192 S HN 0.981 nan 8.310 nan 0.000 0.528 193 A N 1.815 124.627 122.820 -0.014 0.000 2.515 193 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 193 A C -0.341 177.255 177.584 0.020 0.000 1.094 193 A CA -0.938 51.099 52.037 -0.000 0.000 0.718 193 A CB 1.540 20.535 19.000 -0.007 0.000 1.307 193 A HN 0.857 nan 8.150 nan 0.000 0.408 194 T N 1.717 116.304 114.554 0.055 0.000 2.807 194 T HA 0.652 5.002 4.350 -0.000 0.000 0.279 194 T C -0.572 174.157 174.700 0.048 0.000 0.993 194 T CA -0.257 61.879 62.100 0.059 0.000 0.970 194 T CB 1.371 70.305 68.868 0.110 0.000 0.950 194 T HN 0.625 nan 8.240 nan 0.000 0.441 195 T N 2.671 117.242 114.554 0.028 0.000 2.809 195 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 195 T C 0.020 174.737 174.700 0.027 0.000 0.992 195 T CA -0.926 61.185 62.100 0.019 0.000 0.957 195 T CB 1.186 70.052 68.868 -0.003 0.000 0.942 195 T HN 0.736 nan 8.240 nan 0.000 0.439 196 T N -0.348 114.228 114.554 0.037 0.000 2.863 196 T HA 0.821 5.171 4.350 -0.000 0.000 0.285 196 T C -0.291 174.438 174.700 0.050 0.000 1.009 196 T CA -0.922 61.202 62.100 0.041 0.000 0.989 196 T CB 1.758 70.654 68.868 0.046 0.000 1.004 196 T HN 0.685 nan 8.240 nan 0.000 0.455 197 T N -0.884 113.705 114.554 0.058 0.000 2.933 197 T HA 0.684 5.034 4.350 -0.000 0.000 0.305 197 T C -0.853 173.887 174.700 0.066 0.000 1.092 197 T CA -0.759 61.393 62.100 0.088 0.000 1.008 197 T CB 1.724 70.676 68.868 0.139 0.000 1.102 197 T HN 0.550 nan 8.240 nan 0.000 0.469 198 S N 2.643 118.369 115.700 0.043 0.000 2.596 198 S HA 0.557 5.027 4.470 -0.000 0.000 0.318 198 S C -0.491 174.091 174.600 -0.030 0.000 1.097 198 S CA -0.814 57.390 58.200 0.007 0.000 1.080 198 S CB 0.363 63.552 63.200 -0.017 0.000 0.991 198 S HN 0.656 nan 8.310 nan 0.000 0.471 199 L N 3.205 124.429 121.223 0.003 0.000 2.280 199 L HA 0.672 5.012 4.340 -0.000 0.000 0.287 199 L C 0.758 177.653 176.870 0.041 0.000 1.023 199 L CA -0.667 54.171 54.840 -0.003 0.000 0.819 199 L CB 1.250 43.364 42.059 0.092 0.000 1.212 199 L HN 0.686 nan 8.230 nan 0.000 0.420 200 G N 1.006 109.838 108.800 0.054 0.000 2.434 200 G HA2 0.581 4.541 3.960 -0.000 0.000 0.330 200 G HA3 0.581 4.541 3.960 -0.000 0.000 0.330 200 G C 0.424 175.416 174.900 0.155 0.000 1.155 200 G CA 0.141 45.294 45.100 0.088 0.000 0.917 200 G HN 0.868 nan 8.290 nan 0.000 0.493 201 G N -0.073 108.776 108.800 0.081 0.000 2.652 201 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.318 201 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.318 201 G C 1.428 176.330 174.900 0.004 0.000 1.295 201 G CA 0.685 45.810 45.100 0.043 0.000 0.999 201 G HN 1.009 nan 8.290 nan 0.000 0.548 202 L N -0.427 120.743 121.223 -0.088 0.000 2.127 202 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 202 L C 2.898 179.650 176.870 -0.198 0.000 1.089 202 L CA 1.675 56.403 54.840 -0.186 0.000 0.757 202 L CB -0.477 41.397 42.059 -0.308 0.000 0.899 202 L HN 0.424 nan 8.230 nan 0.000 0.434 203 F N 0.064 119.985 119.950 -0.047 0.000 2.333 203 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 203 F C 2.488 178.275 175.800 -0.022 0.000 1.083 203 F CA 1.347 59.314 58.000 -0.055 0.000 1.395 203 F CB -0.307 38.598 39.000 -0.159 0.000 1.056 203 F HN 0.038 nan 8.300 nan 0.000 0.529 204 K N -0.034 120.438 120.400 0.120 0.000 2.214 204 K HA -0.050 4.270 4.320 -0.000 0.000 0.210 204 K C 2.411 179.024 176.600 0.021 0.000 1.036 204 K CA 0.969 57.299 56.287 0.073 0.000 0.958 204 K CB -0.226 32.310 32.500 0.059 0.000 0.973 204 K HN 0.133 nan 8.250 nan 0.000 0.466 205 S N 0.221 115.920 115.700 -0.001 0.000 2.368 205 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 205 S C 1.246 175.819 174.600 -0.046 0.000 1.030 205 S CA 0.740 58.926 58.200 -0.023 0.000 0.999 205 S CB -0.378 62.807 63.200 -0.024 0.000 0.844 205 S HN 0.179 nan 8.310 nan 0.000 0.459 206 S N 1.191 116.850 115.700 -0.068 0.000 2.481 206 S HA 0.255 4.725 4.470 -0.000 0.000 0.276 206 S C 0.744 175.285 174.600 -0.098 0.000 1.247 206 S CA -0.531 57.617 58.200 -0.088 0.000 1.053 206 S CB 1.124 64.251 63.200 -0.122 0.000 0.925 206 S HN 0.474 nan 8.310 nan 0.000 0.491 207 Q N 4.475 124.207 119.800 -0.112 0.000 2.369 207 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 207 Q C 1.577 177.456 176.000 -0.201 0.000 0.963 207 Q CA 1.716 57.402 55.803 -0.194 0.000 0.894 207 Q CB -0.176 28.465 28.738 -0.162 0.000 0.965 207 Q HN 0.822 nan 8.270 nan 0.000 0.475 208 N N -1.687 116.952 118.700 -0.101 0.000 2.197 208 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 208 N C 1.301 176.805 175.510 -0.011 0.000 1.030 208 N CA 1.894 54.918 53.050 -0.043 0.000 0.851 208 N CB -0.374 38.091 38.487 -0.036 0.000 1.003 208 N HN 0.131 nan 8.380 nan 0.000 0.430 209 T N 0.286 114.803 114.554 -0.061 0.000 2.915 209 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 209 T C 1.781 176.538 174.700 0.095 0.000 1.071 209 T CA 0.761 62.811 62.100 -0.083 0.000 1.132 209 T CB -0.147 68.520 68.868 -0.335 0.000 0.878 209 T HN 0.262 nan 8.240 nan 0.000 0.479 210 R N 0.457 121.007 120.500 0.084 0.000 2.070 210 R HA -0.080 4.260 4.340 -0.000 0.000 0.233 210 R C 2.005 178.518 176.300 0.356 0.000 1.137 210 R CA 1.625 57.859 56.100 0.223 0.000 0.945 210 R CB -0.284 30.039 30.300 0.038 0.000 0.845 210 R HN 0.570 nan 8.270 nan 0.000 0.430 211 H N -0.789 118.370 119.070 0.148 0.000 2.555 211 H HA 0.021 4.577 4.556 -0.000 0.000 0.269 211 H C 1.488 176.885 175.328 0.115 0.000 0.988 211 H CA 0.319 56.435 56.048 0.112 0.000 1.178 211 H CB 0.417 30.220 29.762 0.067 0.000 1.373 211 H HN 0.437 nan 8.280 nan 0.000 0.588 212 E N 0.270 120.633 120.200 0.271 0.000 2.122 212 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 212 E C 1.385 178.145 176.600 0.267 0.000 0.977 212 E CA 0.392 56.922 56.400 0.216 0.000 0.820 212 E CB 0.137 29.946 29.700 0.181 0.000 0.770 212 E HN 0.347 nan 8.360 nan 0.000 0.462 213 F N 1.404 121.483 119.950 0.215 0.000 2.094 213 F HA -0.051 4.476 4.527 -0.000 0.000 0.291 213 F C 1.874 177.739 175.800 0.108 0.000 1.109 213 F CA 1.072 59.188 58.000 0.195 0.000 1.221 213 F CB -0.363 38.805 39.000 0.279 0.000 1.014 213 F HN -0.131 nan 8.300 nan 0.000 0.473 214 L N 0.542 121.722 121.223 -0.072 0.000 2.129 214 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 214 L C 2.723 179.461 176.870 -0.219 0.000 1.087 214 L CA 1.664 56.358 54.840 -0.244 0.000 0.757 214 L CB -0.779 41.293 42.059 0.022 0.000 0.896 214 L HN 0.218 nan 8.230 nan 0.000 0.434 215 R N 0.694 121.138 120.500 -0.093 0.000 2.115 215 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 215 R C 1.711 177.963 176.300 -0.080 0.000 1.111 215 R CA 1.206 57.265 56.100 -0.068 0.000 0.976 215 R CB -0.039 30.264 30.300 0.005 0.000 0.870 215 R HN 0.309 nan 8.270 nan 0.000 0.445 216 A N 0.903 123.669 122.820 -0.090 0.000 2.462 216 A HA 0.272 4.592 4.320 -0.000 0.000 0.261 216 A C -0.125 177.303 177.584 -0.260 0.000 1.323 216 A CA -0.298 51.737 52.037 -0.002 0.000 0.913 216 A CB 0.362 19.423 19.000 0.102 0.000 1.028 216 A HN 0.071 nan 8.150 nan 0.000 0.511 217 V N 0.539 120.184 119.914 -0.449 0.000 2.547 217 V HA 0.598 4.718 4.120 -0.000 0.000 0.299 217 V C 0.440 176.222 176.094 -0.520 0.000 1.040 217 V CA -0.837 61.154 62.300 -0.514 0.000 0.913 217 V CB 1.246 32.725 31.823 -0.573 0.000 0.992 217 V HN 0.574 nan 8.190 nan 0.000 0.449 218 R N 3.334 123.573 120.500 -0.435 0.000 2.658 218 R HA -0.107 4.233 4.340 -0.000 0.000 0.314 218 R C -1.196 174.901 176.300 -0.339 0.000 0.984 218 R CA 0.203 56.125 56.100 -0.296 0.000 0.654 218 R CB -1.440 28.739 30.300 -0.201 0.000 1.784 218 R HN 0.946 nan 8.270 nan 0.000 0.441 219 H N 1.535 120.601 119.070 -0.007 0.000 2.710 219 H HA 0.533 5.089 4.556 -0.000 0.000 0.361 219 H C -0.320 175.048 175.328 0.068 0.000 1.175 219 H CA -0.427 55.638 56.048 0.028 0.000 1.206 219 H CB 1.604 31.376 29.762 0.017 0.000 1.750 219 H HN 0.362 nan 8.280 nan 0.000 0.553 220 H N 2.144 121.298 119.070 0.140 0.000 2.823 220 H HA 0.203 4.759 4.556 -0.000 0.000 0.332 220 H C -0.306 175.048 175.328 0.042 0.000 0.980 220 H CA -0.508 55.579 56.048 0.066 0.000 1.286 220 H CB 0.340 30.128 29.762 0.044 0.000 1.541 220 H HN 0.758 nan 8.280 nan 0.000 0.521 221 N N 0.000 118.839 118.700 0.232 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.151 53.050 0.168 0.000 0.885 221 N CB 0.000 38.634 38.487 0.245 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667