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 2cw3_1_A DATA FIRST_RESID 4 DATA SEQUENCE PSSGLRMTLP YGLEALEPVI SAATVDFHYN KHHQGYIQKL LDATGLPESR DATA SEQUENCE INLKSLVTLG PDRAGENVFN AAGQIYNHNM YWLSMVPTSG SGRHVPPRLL DATA SEQUENCE KLIRARWGNV DEMKENFMRK ATALFGSGWI WLVWDTRERR LDLVGTKDAH DATA SEQUENCE SPLSEDAGKI PLFTCDVWEH AYYLDYQHDR AAYLTRWWSL INWEFADSNL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.397 177.300 0.162 0.000 1.155 4 P CA 0.000 63.176 63.100 0.126 0.000 0.800 4 P CB 0.000 nan 31.700 nan 0.000 0.726 5 S N 0.298 116.130 115.700 0.220 0.000 2.419 5 S HA 0.072 4.544 4.470 0.003 0.000 0.233 5 S C 1.652 176.429 174.600 0.296 0.000 1.016 5 S CA 1.525 59.886 58.200 0.269 0.000 0.974 5 S CB -0.222 63.202 63.200 0.374 0.000 0.786 5 S HN 0.878 nan 8.310 nan 0.000 0.492 6 S N 0.235 116.087 115.700 0.252 0.000 2.477 6 S HA 0.529 5.001 4.470 0.003 0.000 0.261 6 S C 0.668 175.380 174.600 0.186 0.000 1.197 6 S CA 0.248 58.586 58.200 0.230 0.000 1.015 6 S CB -0.110 63.181 63.200 0.152 0.000 1.077 6 S HN 1.245 nan 8.310 nan 0.000 0.505 7 G N 0.440 109.324 108.800 0.140 0.000 3.277 7 G HA2 -0.135 3.827 3.960 0.003 0.000 0.684 7 G HA3 -0.135 3.827 3.960 0.003 0.000 0.684 7 G C 0.054 175.028 174.900 0.124 0.000 0.923 7 G CA -0.011 45.157 45.100 0.112 0.000 0.779 7 G HN 0.874 nan 8.290 nan 0.000 0.508 8 L N 1.762 123.044 121.223 0.098 0.000 1.991 8 L HA -0.055 4.287 4.340 0.003 0.000 0.221 8 L C 2.072 179.002 176.870 0.100 0.000 1.079 8 L CA 2.972 57.870 54.840 0.098 0.000 0.778 8 L CB -0.179 41.919 42.059 0.065 0.000 0.893 8 L HN 0.814 nan 8.230 nan 0.000 0.437 9 R N -0.370 120.169 120.500 0.065 0.000 2.860 9 R HA 0.300 4.642 4.340 0.003 0.000 0.282 9 R C -0.628 175.691 176.300 0.032 0.000 1.408 9 R CA 0.016 56.132 56.100 0.026 0.000 1.636 9 R CB 0.030 30.334 30.300 0.006 0.000 1.187 9 R HN 0.218 nan 8.270 nan 0.000 0.611 10 M N 2.702 122.339 119.600 0.062 0.000 2.185 10 M HA 0.141 4.623 4.480 0.003 0.000 0.357 10 M C 0.062 176.388 176.300 0.044 0.000 1.260 10 M CA -0.021 55.322 55.300 0.072 0.000 1.124 10 M CB 1.121 33.812 32.600 0.151 0.000 1.600 10 M HN 0.596 nan 8.290 nan 0.000 0.467 11 T N 3.782 118.323 114.554 -0.022 0.000 2.913 11 T HA 0.292 4.644 4.350 0.003 0.000 0.297 11 T C 0.108 174.609 174.700 -0.331 0.000 1.029 11 T CA -0.810 61.227 62.100 -0.105 0.000 1.104 11 T CB 0.567 69.369 68.868 -0.110 0.000 0.964 11 T HN 0.693 nan 8.240 nan 0.000 0.532 12 L N 4.896 125.690 121.223 -0.715 0.000 2.513 12 L HA 0.194 4.536 4.340 0.003 0.000 0.272 12 L C -1.126 175.299 176.870 -0.741 0.000 1.187 12 L CA -1.664 52.552 54.840 -1.041 0.000 0.895 12 L CB 1.085 42.303 42.059 -1.403 0.000 1.147 12 L HN 0.700 nan 8.230 nan 0.000 0.483 13 P HA -0.012 nan 4.420 nan 0.000 0.242 13 P C -1.280 175.801 177.300 -0.365 0.000 1.197 13 P CA 0.782 63.598 63.100 -0.473 0.000 0.765 13 P CB -0.005 31.498 31.700 -0.329 0.000 0.936 14 Y N -4.508 115.663 120.300 -0.215 0.000 2.725 14 Y HA 0.699 5.247 4.550 -0.003 0.000 0.333 14 Y C 0.522 176.295 175.900 -0.212 0.000 1.242 14 Y CA -2.334 55.661 58.100 -0.176 0.000 1.059 14 Y CB -0.014 38.365 38.460 -0.136 0.000 1.306 14 Y HN -0.180 nan 8.280 nan 0.000 0.454 15 G N 0.666 109.523 108.800 0.096 0.000 2.667 15 G HA2 0.299 4.261 3.960 0.003 0.000 0.250 15 G HA3 0.299 4.261 3.960 0.003 0.000 0.250 15 G C 0.297 175.222 174.900 0.041 0.000 1.212 15 G CA -0.666 44.438 45.100 0.007 0.000 0.874 15 G HN 0.852 nan 8.290 nan 0.000 0.561 16 L N -0.335 120.876 121.223 -0.019 0.000 2.275 16 L HA -0.003 4.338 4.340 0.003 0.000 0.215 16 L C 2.471 179.367 176.870 0.044 0.000 1.119 16 L CA 1.379 56.218 54.840 -0.002 0.000 0.790 16 L CB -0.199 41.847 42.059 -0.022 0.000 0.919 16 L HN 0.805 nan 8.230 nan 0.000 0.443 17 E N -0.193 120.022 120.200 0.025 0.000 2.481 17 E HA 0.133 4.485 4.350 0.003 0.000 0.198 17 E C 1.808 178.406 176.600 -0.003 0.000 1.027 17 E CA 0.510 56.925 56.400 0.025 0.000 0.900 17 E CB 0.134 29.844 29.700 0.017 0.000 0.993 17 E HN 0.280 nan 8.360 nan 0.000 0.482 18 A N 1.379 124.181 122.820 -0.030 0.000 2.225 18 A HA -0.006 4.316 4.320 0.003 0.000 0.215 18 A C 1.856 179.324 177.584 -0.194 0.000 1.164 18 A CA 0.604 52.571 52.037 -0.117 0.000 0.710 18 A CB -0.444 18.464 19.000 -0.152 0.000 0.780 18 A HN 0.280 nan 8.150 nan 0.000 0.473 19 L N -0.772 120.377 121.223 -0.124 0.000 2.667 19 L HA 0.181 4.523 4.340 0.003 0.000 0.232 19 L C 0.451 177.321 176.870 0.000 0.000 1.138 19 L CA -0.283 54.498 54.840 -0.098 0.000 0.921 19 L CB -0.016 42.029 42.059 -0.022 0.000 1.180 19 L HN 0.299 nan 8.230 nan 0.000 0.487 20 E N 1.962 122.168 120.200 0.010 0.000 2.398 20 E HA 0.035 4.387 4.350 0.003 0.000 0.263 20 E C -1.525 175.087 176.600 0.019 0.000 1.046 20 E CA -1.173 55.250 56.400 0.037 0.000 0.908 20 E CB 0.771 30.491 29.700 0.033 0.000 0.963 20 E HN -0.023 nan 8.360 nan 0.000 0.431 21 P HA 0.070 nan 4.420 nan 0.000 0.254 21 P C 0.283 177.656 177.300 0.121 0.000 1.620 21 P CA 0.142 63.280 63.100 0.064 0.000 1.050 21 P CB 0.365 32.092 31.700 0.045 0.000 1.539 22 V N -0.280 119.723 119.914 0.149 0.000 2.379 22 V HA 0.062 4.184 4.120 0.003 0.000 0.243 22 V C 1.348 177.687 176.094 0.409 0.000 1.035 22 V CA 1.146 63.603 62.300 0.262 0.000 1.035 22 V CB -0.255 31.667 31.823 0.165 0.000 0.673 22 V HN 0.051 nan 8.190 nan 0.000 0.457 23 I N 1.029 121.794 120.570 0.325 0.000 2.439 23 I HA 0.303 4.475 4.170 0.003 0.000 0.283 23 I C 0.337 176.613 176.117 0.265 0.000 1.023 23 I CA -0.349 61.184 61.300 0.388 0.000 1.100 23 I CB 1.878 40.157 38.000 0.465 0.000 1.238 23 I HN 0.202 nan 8.210 nan 0.000 0.445 24 S N 4.591 120.426 115.700 0.226 0.000 2.560 24 S HA 0.143 4.615 4.470 0.003 0.000 0.276 24 S C 1.461 176.170 174.600 0.181 0.000 1.350 24 S CA 0.171 58.468 58.200 0.163 0.000 1.024 24 S CB 1.319 64.598 63.200 0.132 0.000 0.864 24 S HN 0.750 nan 8.310 nan 0.000 0.536 25 A N 2.786 125.683 122.820 0.128 0.000 1.940 25 A HA 0.069 4.391 4.320 0.003 0.000 0.219 25 A C 2.484 180.151 177.584 0.139 0.000 1.176 25 A CA 2.099 54.202 52.037 0.110 0.000 0.631 25 A CB -1.742 17.295 19.000 0.063 0.000 0.814 25 A HN 1.471 nan 8.150 nan 0.000 0.446 26 A N -1.123 121.797 122.820 0.167 0.000 1.902 26 A HA -0.087 4.235 4.320 0.003 0.000 0.217 26 A C 2.324 180.142 177.584 0.390 0.000 1.181 26 A CA 2.325 54.508 52.037 0.242 0.000 0.623 26 A CB -1.248 17.912 19.000 0.267 0.000 0.818 26 A HN 0.442 nan 8.150 nan 0.000 0.443 27 T N -0.306 114.464 114.554 0.360 0.000 2.708 27 T HA -0.113 4.239 4.350 0.003 0.000 0.266 27 T C 1.889 176.892 174.700 0.506 0.000 1.037 27 T CA 1.578 63.937 62.100 0.432 0.000 1.146 27 T CB -0.492 68.606 68.868 0.383 0.000 0.865 27 T HN 0.144 nan 8.240 nan 0.000 0.435 28 V N 2.097 122.273 119.914 0.436 0.000 2.392 28 V HA -0.202 3.919 4.120 0.003 0.000 0.249 28 V C 2.461 178.732 176.094 0.296 0.000 1.059 28 V CA 1.955 64.509 62.300 0.423 0.000 1.051 28 V CB -0.642 31.331 31.823 0.250 0.000 0.658 28 V HN 0.474 nan 8.190 nan 0.000 0.455 29 D N -0.128 120.379 120.400 0.179 0.000 2.084 29 D HA -0.183 4.459 4.640 0.003 0.000 0.194 29 D C 1.967 178.276 176.300 0.015 0.000 0.990 29 D CA 1.739 55.748 54.000 0.015 0.000 0.826 29 D CB -0.243 40.464 40.800 -0.154 0.000 0.971 29 D HN 0.419 nan 8.370 nan 0.000 0.453 30 F N -0.271 119.784 119.950 0.174 0.000 2.113 30 F HA -0.038 4.489 4.527 0.000 0.000 0.297 30 F C 2.676 178.632 175.800 0.259 0.000 1.103 30 F CA 1.451 59.530 58.000 0.132 0.000 1.248 30 F CB -0.609 38.457 39.000 0.111 0.000 0.999 30 F HN 0.163 nan 8.300 nan 0.000 0.475 31 H N -2.019 117.364 119.070 0.522 0.000 2.319 31 H HA -0.270 4.280 4.556 -0.010 0.000 0.299 31 H C 2.161 177.817 175.328 0.547 0.000 1.092 31 H CA 1.855 58.245 56.048 0.570 0.000 1.302 31 H CB -0.118 30.119 29.762 0.792 0.000 1.373 31 H HN 0.308 nan 8.280 nan 0.000 0.497 32 Y N 0.909 121.476 120.300 0.444 0.000 2.201 32 Y HA -0.085 4.464 4.550 -0.002 0.000 0.292 32 Y C 2.139 178.069 175.900 0.051 0.000 1.119 32 Y CA 1.203 59.407 58.100 0.172 0.000 1.127 32 Y CB -0.150 38.116 38.460 -0.324 0.000 1.019 32 Y HN 0.176 nan 8.280 nan 0.000 0.514 33 N N 0.077 118.765 118.700 -0.020 0.000 2.409 33 N HA -0.060 4.682 4.740 0.003 0.000 0.179 33 N C 1.230 176.636 175.510 -0.174 0.000 1.032 33 N CA 0.879 53.831 53.050 -0.163 0.000 0.898 33 N CB 0.057 38.493 38.487 -0.085 0.000 0.971 33 N HN 0.266 nan 8.380 nan 0.000 0.441 34 K N -0.207 120.123 120.400 -0.117 0.000 2.230 34 K HA 0.207 4.529 4.320 0.003 0.000 0.219 34 K C 1.893 178.317 176.600 -0.293 0.000 1.033 34 K CA 0.543 56.714 56.287 -0.194 0.000 0.937 34 K CB -0.854 31.550 32.500 -0.160 0.000 1.018 34 K HN 0.097 nan 8.250 nan 0.000 0.463 35 H N 0.131 119.084 119.070 -0.196 0.000 2.251 35 H HA -0.162 4.402 4.556 0.013 0.000 0.294 35 H C 2.151 177.198 175.328 -0.468 0.000 1.078 35 H CA 2.062 57.828 56.048 -0.469 0.000 1.246 35 H CB -0.437 29.009 29.762 -0.526 0.000 1.358 35 H HN 0.283 nan 8.280 nan 0.000 0.488 36 H N 0.995 119.971 119.070 -0.156 0.000 2.422 36 H HA -0.108 4.456 4.556 0.013 0.000 0.298 36 H C 2.155 177.393 175.328 -0.150 0.000 1.098 36 H CA 1.698 57.695 56.048 -0.086 0.000 1.315 36 H CB 0.149 29.913 29.762 0.004 0.000 1.382 36 H HN 0.249 nan 8.280 nan 0.000 0.523 37 Q N -0.554 119.149 119.800 -0.161 0.000 2.096 37 Q HA 0.066 4.408 4.340 0.003 0.000 0.197 37 Q C 2.584 178.512 176.000 -0.120 0.000 0.964 37 Q CA 1.207 56.888 55.803 -0.203 0.000 0.838 37 Q CB -0.707 27.862 28.738 -0.281 0.000 0.906 37 Q HN 0.556 nan 8.270 nan 0.000 0.444 38 G N -0.514 108.170 108.800 -0.193 0.000 2.513 38 G HA2 -0.304 3.658 3.960 0.003 0.000 0.219 38 G HA3 -0.304 3.658 3.960 0.003 0.000 0.219 38 G C 0.919 175.751 174.900 -0.114 0.000 1.160 38 G CA 1.231 46.206 45.100 -0.208 0.000 0.767 38 G HN 0.378 nan 8.290 nan 0.000 0.571 39 Y N 0.683 120.975 120.300 -0.013 0.000 2.241 39 Y HA -0.058 4.496 4.550 0.007 0.000 0.286 39 Y C 2.726 178.638 175.900 0.021 0.000 1.166 39 Y CA 0.558 58.663 58.100 0.008 0.000 1.203 39 Y CB -0.517 37.947 38.460 0.008 0.000 0.977 39 Y HN 0.182 nan 8.280 nan 0.000 0.529 40 I N -0.726 119.943 120.570 0.165 0.000 2.133 40 I HA -0.303 3.869 4.170 0.003 0.000 0.238 40 I C 2.547 178.696 176.117 0.054 0.000 1.074 40 I CA 1.521 62.879 61.300 0.097 0.000 1.342 40 I CB -0.406 37.620 38.000 0.043 0.000 1.053 40 I HN 0.115 nan 8.210 nan 0.000 0.404 41 Q N 1.481 121.293 119.800 0.020 0.000 2.112 41 Q HA -0.277 4.065 4.340 0.003 0.000 0.206 41 Q C 2.002 178.020 176.000 0.030 0.000 0.987 41 Q CA 1.917 57.726 55.803 0.010 0.000 0.858 41 Q CB -0.246 28.482 28.738 -0.016 0.000 0.905 41 Q HN 0.182 nan 8.270 nan 0.000 0.420 42 K N -0.619 119.810 120.400 0.049 0.000 2.063 42 K HA -0.140 4.182 4.320 0.003 0.000 0.208 42 K C 1.809 178.453 176.600 0.074 0.000 1.048 42 K CA 1.315 57.644 56.287 0.070 0.000 0.928 42 K CB -0.576 31.993 32.500 0.116 0.000 0.713 42 K HN 0.307 nan 8.250 nan 0.000 0.442 43 L N 0.489 121.761 121.223 0.080 0.000 2.109 43 L HA -0.008 4.334 4.340 0.003 0.000 0.207 43 L C 1.743 178.642 176.870 0.049 0.000 1.086 43 L CA 1.436 56.315 54.840 0.064 0.000 0.760 43 L CB -0.326 41.771 42.059 0.063 0.000 0.910 43 L HN 0.233 nan 8.230 nan 0.000 0.437 44 L N -0.643 120.605 121.223 0.042 0.000 2.017 44 L HA -0.229 4.113 4.340 0.003 0.000 0.208 44 L C 2.257 179.144 176.870 0.029 0.000 1.073 44 L CA 1.491 56.349 54.840 0.031 0.000 0.745 44 L CB -0.883 41.190 42.059 0.022 0.000 0.894 44 L HN 0.255 nan 8.230 nan 0.000 0.432 45 D N 0.089 120.507 120.400 0.030 0.000 2.149 45 D HA -0.167 4.475 4.640 0.003 0.000 0.198 45 D C 2.132 178.452 176.300 0.034 0.000 0.990 45 D CA 1.589 55.606 54.000 0.028 0.000 0.839 45 D CB -0.013 40.803 40.800 0.028 0.000 0.948 45 D HN 0.363 nan 8.370 nan 0.000 0.460 46 A N 0.250 123.096 122.820 0.043 0.000 1.975 46 A HA -0.049 4.273 4.320 0.003 0.000 0.215 46 A C 2.279 179.889 177.584 0.043 0.000 1.170 46 A CA 1.782 53.847 52.037 0.047 0.000 0.656 46 A CB -0.513 18.523 19.000 0.059 0.000 0.821 46 A HN 0.354 nan 8.150 nan 0.000 0.449 47 T N -4.227 110.351 114.554 0.040 0.000 2.937 47 T HA 0.338 4.690 4.350 0.003 0.000 0.260 47 T C 1.692 176.409 174.700 0.029 0.000 1.051 47 T CA 1.303 63.425 62.100 0.035 0.000 1.141 47 T CB -0.445 68.443 68.868 0.034 0.000 0.879 47 T HN 1.590 nan 8.240 nan 0.000 0.459 48 G N 1.466 110.283 108.800 0.027 0.000 2.184 48 G HA2 -0.215 3.747 3.960 0.003 0.000 0.264 48 G HA3 -0.215 3.747 3.960 0.003 0.000 0.264 48 G C 0.002 174.914 174.900 0.020 0.000 0.975 48 G CA 0.336 45.449 45.100 0.022 0.000 0.642 48 G HN 0.650 nan 8.290 nan 0.000 0.536 49 L N 0.959 122.194 121.223 0.021 0.000 2.399 49 L HA 0.477 4.819 4.340 0.003 0.000 0.266 49 L C -1.609 175.272 176.870 0.018 0.000 1.114 49 L CA -2.153 52.699 54.840 0.020 0.000 0.804 49 L CB 0.666 42.738 42.059 0.022 0.000 1.146 49 L HN -0.084 nan 8.230 nan 0.000 0.451 50 P HA 0.118 nan 4.420 nan 0.000 0.274 50 P C 0.182 177.492 177.300 0.017 0.000 1.231 50 P CA -0.498 62.610 63.100 0.014 0.000 0.790 50 P CB 0.582 32.289 31.700 0.012 0.000 0.951 51 E N 0.895 121.105 120.200 0.017 0.000 2.086 51 E HA -0.290 4.062 4.350 0.003 0.000 0.205 51 E C 1.698 178.311 176.600 0.021 0.000 1.027 51 E CA 2.179 58.591 56.400 0.020 0.000 0.830 51 E CB -0.831 28.879 29.700 0.017 0.000 0.751 51 E HN 0.597 nan 8.360 nan 0.000 0.456 52 S N 0.457 116.168 115.700 0.018 0.000 2.488 52 S HA -0.122 4.350 4.470 0.003 0.000 0.246 52 S C 1.654 176.265 174.600 0.018 0.000 0.992 52 S CA 0.773 58.983 58.200 0.017 0.000 0.963 52 S CB -0.050 63.158 63.200 0.014 0.000 0.754 52 S HN 0.131 nan 8.310 nan 0.000 0.519 53 R N -0.060 120.451 120.500 0.019 0.000 2.365 53 R HA 0.438 4.779 4.340 0.003 0.000 0.223 53 R C 0.037 176.349 176.300 0.021 0.000 0.899 53 R CA -0.028 56.083 56.100 0.019 0.000 1.059 53 R CB 0.022 30.332 30.300 0.017 0.000 1.086 53 R HN 0.470 nan 8.270 nan 0.000 0.522 54 I N 1.989 122.574 120.570 0.025 0.000 2.325 54 I HA 0.093 4.265 4.170 0.003 0.000 0.291 54 I C 0.075 176.210 176.117 0.030 0.000 1.019 54 I CA -0.229 61.089 61.300 0.029 0.000 1.302 54 I CB 0.855 38.875 38.000 0.033 0.000 1.401 54 I HN -0.047 nan 8.210 nan 0.000 0.485 55 N N 5.861 124.577 118.700 0.027 0.000 2.609 55 N HA 0.157 4.899 4.740 0.003 0.000 0.234 55 N C 0.911 176.435 175.510 0.023 0.000 1.001 55 N CA -0.505 52.560 53.050 0.025 0.000 0.926 55 N CB 0.887 39.384 38.487 0.017 0.000 1.130 55 N HN 0.576 nan 8.380 nan 0.000 0.510 56 L N 4.811 126.055 121.223 0.035 0.000 1.978 56 L HA -0.220 4.122 4.340 0.003 0.000 0.218 56 L C 1.996 178.859 176.870 -0.012 0.000 1.075 56 L CA 1.920 56.782 54.840 0.036 0.000 0.767 56 L CB -0.230 41.881 42.059 0.086 0.000 0.890 56 L HN 0.555 nan 8.230 nan 0.000 0.434 57 K N -1.292 119.083 120.400 -0.041 0.000 2.103 57 K HA -0.185 4.137 4.320 0.003 0.000 0.207 57 K C 2.349 178.893 176.600 -0.095 0.000 1.048 57 K CA 1.497 57.698 56.287 -0.143 0.000 0.930 57 K CB -0.384 32.029 32.500 -0.145 0.000 0.716 57 K HN 0.384 nan 8.250 nan 0.000 0.444 58 S N 0.710 116.385 115.700 -0.041 0.000 2.368 58 S HA -0.107 4.365 4.470 0.003 0.000 0.225 58 S C 1.828 176.427 174.600 -0.002 0.000 1.030 58 S CA 0.850 59.038 58.200 -0.021 0.000 0.999 58 S CB -0.059 63.138 63.200 -0.005 0.000 0.844 58 S HN 0.082 nan 8.310 nan 0.000 0.459 59 L N 1.477 122.706 121.223 0.010 0.000 2.046 59 L HA -0.009 4.333 4.340 0.003 0.000 0.208 59 L C 2.526 179.456 176.870 0.099 0.000 1.077 59 L CA 1.330 56.199 54.840 0.048 0.000 0.747 59 L CB -1.519 40.565 42.059 0.041 0.000 0.896 59 L HN 0.206 nan 8.230 nan 0.000 0.432 60 V N -0.292 119.638 119.914 0.028 0.000 2.343 60 V HA -0.288 3.834 4.120 0.003 0.000 0.247 60 V C 2.572 178.738 176.094 0.121 0.000 1.051 60 V CA 2.114 64.448 62.300 0.056 0.000 1.036 60 V CB -1.260 30.467 31.823 -0.160 0.000 0.654 60 V HN 0.648 nan 8.190 nan 0.000 0.451 61 T N -1.620 112.935 114.554 0.001 0.000 2.857 61 T HA -0.113 4.239 4.350 0.003 0.000 0.266 61 T C 1.904 176.603 174.700 -0.003 0.000 1.048 61 T CA 1.024 63.113 62.100 -0.018 0.000 1.139 61 T CB -0.424 68.412 68.868 -0.052 0.000 0.874 61 T HN 0.215 nan 8.240 nan 0.000 0.455 62 L N 2.116 123.348 121.223 0.016 0.000 2.013 62 L HA 0.201 4.543 4.340 0.003 0.000 0.212 62 L C 1.380 178.228 176.870 -0.037 0.000 1.073 62 L CA 2.111 56.953 54.840 0.004 0.000 0.753 62 L CB -1.415 40.662 42.059 0.030 0.000 0.890 62 L HN 0.872 nan 8.230 nan 0.000 0.432 63 G N -3.355 105.414 108.800 -0.051 0.000 2.662 63 G HA2 -0.133 3.829 3.960 0.003 0.000 0.686 63 G HA3 -0.133 3.829 3.960 0.003 0.000 0.686 63 G C -2.095 172.539 174.900 -0.442 0.000 1.271 63 G CA -0.252 44.634 45.100 -0.357 0.000 0.816 63 G HN 0.103 nan 8.290 nan 0.000 0.608 64 P HA 0.036 nan 4.420 nan 0.000 0.222 64 P C 0.878 178.097 177.300 -0.135 0.000 1.153 64 P CA 1.490 64.337 63.100 -0.422 0.000 0.798 64 P CB 0.222 31.642 31.700 -0.466 0.000 0.796 65 D N 0.126 120.442 120.400 -0.140 0.000 2.091 65 D HA -0.049 4.593 4.640 0.003 0.000 0.199 65 D C 2.257 178.536 176.300 -0.035 0.000 0.980 65 D CA 1.041 55.003 54.000 -0.063 0.000 0.831 65 D CB -0.442 40.322 40.800 -0.059 0.000 0.987 65 D HN 0.119 nan 8.370 nan 0.000 0.460 66 R N 0.372 120.846 120.500 -0.043 0.000 2.092 66 R HA 0.056 4.398 4.340 0.003 0.000 0.231 66 R C 2.035 178.338 176.300 0.004 0.000 1.119 66 R CA 1.163 57.252 56.100 -0.018 0.000 0.970 66 R CB -0.062 30.226 30.300 -0.021 0.000 0.864 66 R HN 0.075 nan 8.270 nan 0.000 0.440 67 A N 0.308 123.137 122.820 0.015 0.000 2.030 67 A HA 0.281 4.603 4.320 0.003 0.000 0.215 67 A C 0.760 178.385 177.584 0.068 0.000 1.164 67 A CA 0.805 52.876 52.037 0.057 0.000 0.697 67 A CB 0.245 19.312 19.000 0.112 0.000 0.827 67 A HN 0.399 nan 8.150 nan 0.000 0.457 68 G N -0.537 108.299 108.800 0.060 0.000 3.225 68 G HA2 -0.101 3.861 3.960 0.003 0.000 0.686 68 G HA3 -0.101 3.861 3.960 0.003 0.000 0.686 68 G C 0.098 175.068 174.900 0.117 0.000 1.105 68 G CA 0.205 45.348 45.100 0.071 0.000 0.831 68 G HN 0.284 nan 8.290 nan 0.000 0.578 69 E N 1.166 121.431 120.200 0.108 0.000 2.068 69 E HA -0.291 4.061 4.350 0.003 0.000 0.207 69 E C 2.216 178.933 176.600 0.196 0.000 1.032 69 E CA 2.266 58.759 56.400 0.155 0.000 0.839 69 E CB -0.042 29.730 29.700 0.120 0.000 0.758 69 E HN 0.722 nan 8.360 nan 0.000 0.457 70 N N -0.749 118.037 118.700 0.143 0.000 2.354 70 N HA -0.091 4.651 4.740 0.003 0.000 0.179 70 N C 1.793 177.371 175.510 0.114 0.000 1.021 70 N CA 0.761 53.889 53.050 0.129 0.000 0.887 70 N CB 0.212 38.762 38.487 0.105 0.000 0.974 70 N HN -0.026 nan 8.380 nan 0.000 0.437 71 V N 0.793 120.776 119.914 0.115 0.000 2.307 71 V HA -0.211 3.911 4.120 0.003 0.000 0.245 71 V C 1.820 177.972 176.094 0.096 0.000 1.045 71 V CA 1.457 63.815 62.300 0.096 0.000 1.024 71 V CB -0.595 31.283 31.823 0.093 0.000 0.651 71 V HN 0.291 nan 8.190 nan 0.000 0.449 72 F N 1.835 121.788 119.950 0.005 0.000 2.146 72 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 72 F C 2.261 178.038 175.800 -0.038 0.000 1.096 72 F CA 1.796 59.779 58.000 -0.029 0.000 1.275 72 F CB -0.396 38.574 39.000 -0.050 0.000 1.008 72 F HN 0.168 nan 8.300 nan 0.000 0.480 73 N N 0.867 119.521 118.700 -0.077 0.000 2.223 73 N HA -0.142 4.599 4.740 0.003 0.000 0.185 73 N C 1.940 177.321 175.510 -0.215 0.000 1.016 73 N CA 1.433 54.397 53.050 -0.143 0.000 0.863 73 N CB -0.744 37.810 38.487 0.111 0.000 0.983 73 N HN 0.471 nan 8.380 nan 0.000 0.429 74 A N 0.826 123.585 122.820 -0.101 0.000 1.840 74 A HA 0.180 4.502 4.320 0.003 0.000 0.214 74 A C 2.354 179.847 177.584 -0.151 0.000 1.198 74 A CA 1.677 53.682 52.037 -0.053 0.000 0.608 74 A CB -1.063 17.979 19.000 0.069 0.000 0.839 74 A HN 0.267 nan 8.150 nan 0.000 0.443 75 A N -0.284 122.450 122.820 -0.143 0.000 1.859 75 A HA 0.031 4.353 4.320 0.003 0.000 0.217 75 A C 2.498 179.948 177.584 -0.224 0.000 1.198 75 A CA 2.319 54.279 52.037 -0.129 0.000 0.629 75 A CB -1.673 17.271 19.000 -0.093 0.000 0.830 75 A HN 0.890 nan 8.150 nan 0.000 0.446 76 G N -1.196 107.313 108.800 -0.486 0.000 2.513 76 G HA2 -0.316 3.646 3.960 0.003 0.000 0.219 76 G HA3 -0.316 3.646 3.960 0.003 0.000 0.219 76 G C 1.551 176.218 174.900 -0.389 0.000 1.160 76 G CA 1.184 45.956 45.100 -0.546 0.000 0.767 76 G HN 0.510 nan 8.290 nan 0.000 0.571 77 Q N -0.011 119.512 119.800 -0.462 0.000 2.170 77 Q HA -0.008 4.334 4.340 0.003 0.000 0.203 77 Q C 2.740 178.573 176.000 -0.278 0.000 0.976 77 Q CA 0.818 56.306 55.803 -0.526 0.000 0.858 77 Q CB -0.169 27.767 28.738 -1.336 0.000 0.907 77 Q HN 0.622 nan 8.270 nan 0.000 0.433 78 I N -0.456 120.012 120.570 -0.169 0.000 2.163 78 I HA -0.282 3.890 4.170 0.003 0.000 0.240 78 I C 2.291 178.438 176.117 0.051 0.000 1.081 78 I CA 1.096 62.417 61.300 0.036 0.000 1.353 78 I CB -0.501 37.592 38.000 0.155 0.000 1.054 78 I HN 0.087 nan 8.210 nan 0.000 0.407 79 Y N 2.555 122.809 120.300 -0.076 0.000 2.053 79 Y HA -0.358 4.193 4.550 0.001 0.000 0.277 79 Y C 2.397 178.234 175.900 -0.103 0.000 1.159 79 Y CA 1.952 60.024 58.100 -0.047 0.000 1.125 79 Y CB -0.594 37.824 38.460 -0.070 0.000 0.969 79 Y HN 0.191 nan 8.280 nan 0.000 0.492 80 N N -0.303 118.137 118.700 -0.433 0.000 2.061 80 N HA -0.228 4.514 4.740 0.003 0.000 0.193 80 N C 1.632 176.664 175.510 -0.798 0.000 1.030 80 N CA 2.226 54.721 53.050 -0.926 0.000 0.856 80 N CB -0.921 36.462 38.487 -1.840 0.000 1.023 80 N HN 0.576 nan 8.380 nan 0.000 0.424 81 H N 0.056 118.849 119.070 -0.462 0.000 2.423 81 H HA 0.112 4.687 4.556 0.032 0.000 0.297 81 H C 1.751 176.973 175.328 -0.176 0.000 1.075 81 H CA 0.995 56.814 56.048 -0.381 0.000 1.342 81 H CB -0.114 29.259 29.762 -0.649 0.000 1.395 81 H HN 0.374 nan 8.280 nan 0.000 0.530 82 N N -0.179 118.555 118.700 0.055 0.000 2.043 82 N HA -0.172 4.570 4.740 0.003 0.000 0.193 82 N C 1.529 177.060 175.510 0.035 0.000 1.037 82 N CA 1.164 54.336 53.050 0.203 0.000 0.851 82 N CB 0.035 38.599 38.487 0.129 0.000 1.027 82 N HN 0.186 nan 8.380 nan 0.000 0.422 83 M N 0.052 119.550 119.600 -0.170 0.000 2.149 83 M HA -0.192 4.289 4.480 0.003 0.000 0.261 83 M C 1.968 178.260 176.300 -0.013 0.000 1.064 83 M CA 1.350 56.607 55.300 -0.073 0.000 1.102 83 M CB -1.187 31.329 32.600 -0.139 0.000 1.369 83 M HN 0.287 nan 8.290 nan 0.000 0.408 84 Y N -0.583 119.572 120.300 -0.242 0.000 2.163 84 Y HA -0.225 4.330 4.550 0.008 0.000 0.288 84 Y C 1.989 177.790 175.900 -0.165 0.000 1.136 84 Y CA 1.507 59.464 58.100 -0.239 0.000 1.147 84 Y CB -0.738 37.456 38.460 -0.443 0.000 0.987 84 Y HN 0.170 nan 8.280 nan 0.000 0.509 85 W N -0.798 120.523 121.300 0.035 0.000 2.388 85 W HA -0.144 4.543 4.660 0.044 0.000 0.294 85 W C 1.882 178.318 176.519 -0.139 0.000 1.212 85 W CA 0.101 57.411 57.345 -0.057 0.000 1.271 85 W CB -0.459 28.970 29.460 -0.051 0.000 1.126 85 W HN 0.039 nan 8.180 nan 0.000 0.535 86 L N -0.071 121.098 121.223 -0.091 0.000 2.376 86 L HA -0.080 4.262 4.340 0.003 0.000 0.219 86 L C 2.034 178.468 176.870 -0.727 0.000 1.133 86 L CA 1.543 56.066 54.840 -0.528 0.000 0.816 86 L CB -0.963 40.546 42.059 -0.917 0.000 0.933 86 L HN -0.172 nan 8.230 nan 0.000 0.449 87 S N -1.168 114.313 115.700 -0.365 0.000 2.558 87 S HA 0.220 4.692 4.470 0.003 0.000 0.217 87 S C 0.752 175.123 174.600 -0.383 0.000 0.975 87 S CA 0.228 58.299 58.200 -0.216 0.000 0.912 87 S CB -0.072 63.156 63.200 0.045 0.000 0.776 87 S HN 0.237 nan 8.310 nan 0.000 0.526 88 M N 1.622 121.031 119.600 -0.318 0.000 2.456 88 M HA 0.415 4.897 4.480 0.003 0.000 0.324 88 M C -0.658 175.464 176.300 -0.296 0.000 1.124 88 M CA -0.847 54.209 55.300 -0.406 0.000 0.959 88 M CB 2.115 34.504 32.600 -0.353 0.000 1.692 88 M HN -0.087 nan 8.290 nan 0.000 0.444 89 V N 0.865 120.568 119.914 -0.352 0.000 2.432 89 V HA 0.586 4.707 4.120 0.003 0.000 0.275 89 V C -2.344 173.537 176.094 -0.355 0.000 1.043 89 V CA -1.599 60.540 62.300 -0.269 0.000 0.925 89 V CB 0.049 31.749 31.823 -0.205 0.000 0.985 89 V HN 0.654 nan 8.190 nan 0.000 0.466 90 P HA 0.163 nan 4.420 nan 0.000 0.282 90 P C 0.100 177.255 177.300 -0.242 0.000 1.286 90 P CA -0.127 62.694 63.100 -0.465 0.000 0.777 90 P CB 0.223 31.681 31.700 -0.404 0.000 1.184 91 T N 0.642 115.084 114.554 -0.187 0.000 2.853 91 T HA 0.166 4.518 4.350 0.003 0.000 0.298 91 T C 0.746 175.396 174.700 -0.083 0.000 0.978 91 T CA 0.710 62.743 62.100 -0.112 0.000 1.152 91 T CB -0.737 68.082 68.868 -0.082 0.000 0.914 91 T HN 0.513 nan 8.240 nan 0.000 0.539 92 S N 0.212 115.873 115.700 -0.065 0.000 3.171 92 S HA -0.132 4.339 4.470 0.003 0.000 0.279 92 S C 1.015 175.591 174.600 -0.039 0.000 1.294 92 S CA 0.577 58.751 58.200 -0.043 0.000 1.077 92 S CB -1.721 61.459 63.200 -0.034 0.000 1.298 92 S HN 1.134 nan 8.310 nan 0.000 0.666 93 G N 1.147 109.915 108.800 -0.054 0.000 2.510 93 G HA2 0.698 4.660 3.960 0.003 0.000 0.280 93 G HA3 0.698 4.660 3.960 0.003 0.000 0.280 93 G C -0.090 174.791 174.900 -0.032 0.000 1.386 93 G CA 0.195 45.272 45.100 -0.039 0.000 1.047 93 G HN 1.221 nan 8.290 nan 0.000 0.527 94 S N -3.583 112.107 115.700 -0.017 0.000 2.618 94 S HA 0.721 5.193 4.470 0.003 0.000 0.277 94 S C 0.252 174.859 174.600 0.012 0.000 1.138 94 S CA 0.201 58.401 58.200 0.001 0.000 0.844 94 S CB 1.793 65.002 63.200 0.014 0.000 1.127 94 S HN 2.323 nan 8.310 nan 0.000 0.474 95 G N 0.673 109.500 108.800 0.044 0.000 2.227 95 G HA2 -0.169 3.793 3.960 0.003 0.000 0.168 95 G HA3 -0.169 3.793 3.960 0.003 0.000 0.168 95 G C 0.627 175.575 174.900 0.081 0.000 1.006 95 G CA 0.014 45.154 45.100 0.068 0.000 0.684 95 G HN 0.672 nan 8.290 nan 0.000 0.489 96 R N -0.387 120.153 120.500 0.068 0.000 2.148 96 R HA 0.088 4.430 4.340 0.003 0.000 0.223 96 R C 1.148 177.575 176.300 0.211 0.000 1.088 96 R CA 0.795 56.953 56.100 0.097 0.000 0.985 96 R CB -0.080 30.233 30.300 0.021 0.000 0.880 96 R HN 0.650 nan 8.270 nan 0.000 0.451 97 H N -0.220 118.894 119.070 0.074 0.000 2.582 97 H HA 0.170 4.729 4.556 0.005 0.000 0.345 97 H C -0.717 174.617 175.328 0.009 0.000 1.104 97 H CA -0.448 55.611 56.048 0.017 0.000 1.390 97 H CB 0.856 30.619 29.762 0.002 0.000 1.461 97 H HN -0.252 nan 8.280 nan 0.000 0.551 98 V N 7.919 127.365 119.914 -0.780 0.000 2.389 98 V HA 0.190 4.312 4.120 0.003 0.000 0.264 98 V C -1.978 173.829 176.094 -0.478 0.000 1.049 98 V CA -1.639 60.313 62.300 -0.580 0.000 0.932 98 V CB 0.300 31.694 31.823 -0.715 0.000 1.011 98 V HN 0.855 nan 8.190 nan 0.000 0.475 99 P HA 0.107 nan 4.420 nan 0.000 0.265 99 P C -1.967 175.292 177.300 -0.067 0.000 1.187 99 P CA -1.006 62.074 63.100 -0.033 0.000 0.766 99 P CB 0.123 31.841 31.700 0.029 0.000 0.820 100 P HA -0.195 nan 4.420 nan 0.000 0.216 100 P C 1.641 178.925 177.300 -0.027 0.000 1.150 100 P CA 1.403 64.489 63.100 -0.024 0.000 0.843 100 P CB -0.036 31.670 31.700 0.010 0.000 0.787 101 R N -0.420 120.067 120.500 -0.021 0.000 2.082 101 R HA -0.171 4.171 4.340 0.003 0.000 0.234 101 R C 2.120 178.403 176.300 -0.028 0.000 1.136 101 R CA 1.629 57.710 56.100 -0.031 0.000 0.935 101 R CB -1.298 28.976 30.300 -0.044 0.000 0.842 101 R HN 0.125 nan 8.270 nan 0.000 0.430 102 L N 1.245 122.457 121.223 -0.019 0.000 2.046 102 L HA -0.161 4.181 4.340 0.003 0.000 0.208 102 L C 2.324 179.197 176.870 0.004 0.000 1.077 102 L CA 1.427 56.277 54.840 0.016 0.000 0.747 102 L CB -0.785 41.315 42.059 0.067 0.000 0.896 102 L HN 0.239 nan 8.230 nan 0.000 0.432 103 L N -0.278 120.907 121.223 -0.063 0.000 2.012 103 L HA -0.250 4.092 4.340 0.003 0.000 0.210 103 L C 2.487 179.348 176.870 -0.014 0.000 1.073 103 L CA 1.896 56.684 54.840 -0.087 0.000 0.748 103 L CB -0.713 41.263 42.059 -0.138 0.000 0.891 103 L HN 0.260 nan 8.230 nan 0.000 0.431 104 K N -0.812 119.587 120.400 -0.003 0.000 2.057 104 K HA -0.157 4.165 4.320 0.003 0.000 0.207 104 K C 2.068 178.699 176.600 0.053 0.000 1.049 104 K CA 1.706 58.005 56.287 0.020 0.000 0.931 104 K CB -0.335 32.172 32.500 0.013 0.000 0.714 104 K HN 0.368 nan 8.250 nan 0.000 0.440 105 L N 0.700 121.967 121.223 0.073 0.000 2.093 105 L HA -0.171 4.171 4.340 0.003 0.000 0.208 105 L C 2.482 179.452 176.870 0.166 0.000 1.085 105 L CA 0.754 55.676 54.840 0.136 0.000 0.755 105 L CB -0.628 41.541 42.059 0.183 0.000 0.904 105 L HN 0.255 nan 8.230 nan 0.000 0.435 106 I N -1.592 119.095 120.570 0.195 0.000 2.439 106 I HA -0.183 3.989 4.170 0.003 0.000 0.251 106 I C 2.549 178.847 176.117 0.302 0.000 1.139 106 I CA 1.331 62.837 61.300 0.344 0.000 1.438 106 I CB -0.387 37.805 38.000 0.319 0.000 1.085 106 I HN -0.009 nan 8.210 nan 0.000 0.427 107 R N 1.174 121.767 120.500 0.155 0.000 2.092 107 R HA 0.039 4.381 4.340 0.003 0.000 0.231 107 R C 2.463 178.807 176.300 0.073 0.000 1.119 107 R CA 1.381 57.549 56.100 0.113 0.000 0.970 107 R CB -0.595 29.741 30.300 0.061 0.000 0.864 107 R HN 0.570 nan 8.270 nan 0.000 0.440 108 A N 0.690 123.537 122.820 0.045 0.000 1.940 108 A HA -0.189 4.133 4.320 0.003 0.000 0.219 108 A C 2.075 179.610 177.584 -0.083 0.000 1.176 108 A CA 1.433 53.469 52.037 -0.001 0.000 0.631 108 A CB -0.246 18.764 19.000 0.016 0.000 0.814 108 A HN 0.085 nan 8.150 nan 0.000 0.446 109 R N -1.769 118.624 120.500 -0.178 0.000 2.057 109 R HA -0.013 4.329 4.340 0.003 0.000 0.224 109 R C 1.180 177.172 176.300 -0.512 0.000 1.136 109 R CA 1.681 57.449 56.100 -0.552 0.000 0.968 109 R CB -0.283 29.340 30.300 -1.129 0.000 0.863 109 R HN 0.740 nan 8.270 nan 0.000 0.433 110 W N -2.078 119.263 121.300 0.067 0.000 2.871 110 W HA 0.477 5.141 4.660 0.007 0.000 0.340 110 W C 1.092 177.639 176.519 0.045 0.000 1.058 110 W CA 0.191 57.574 57.345 0.063 0.000 1.633 110 W CB 0.466 29.980 29.460 0.090 0.000 1.067 110 W HN 0.315 nan 8.180 nan 0.000 0.554 111 G N 1.611 110.533 108.800 0.203 0.000 3.586 111 G HA2 -0.325 3.637 3.960 0.003 0.000 0.212 111 G HA3 -0.325 3.637 3.960 0.003 0.000 0.212 111 G C 0.061 175.035 174.900 0.124 0.000 1.411 111 G CA 0.369 45.547 45.100 0.130 0.000 0.898 111 G HN 0.404 nan 8.290 nan 0.000 0.575 112 N N -1.024 117.763 118.700 0.145 0.000 2.732 112 N HA 0.564 5.306 4.740 0.003 0.000 0.259 112 N C 0.944 176.521 175.510 0.111 0.000 1.402 112 N CA 0.553 53.663 53.050 0.101 0.000 0.829 112 N CB 1.312 39.833 38.487 0.057 0.000 1.495 112 N HN 1.249 nan 8.380 nan 0.000 0.511 113 V N -2.635 117.321 119.914 0.071 0.000 2.568 113 V HA -0.186 3.936 4.120 0.003 0.000 0.253 113 V C 0.784 176.895 176.094 0.027 0.000 1.072 113 V CA 2.096 64.457 62.300 0.101 0.000 1.084 113 V CB -1.005 30.887 31.823 0.114 0.000 0.676 113 V HN 0.655 nan 8.190 nan 0.000 0.469 114 D N 0.345 120.738 120.400 -0.011 0.000 2.117 114 D HA -0.121 4.521 4.640 0.003 0.000 0.198 114 D C 2.202 178.436 176.300 -0.110 0.000 0.982 114 D CA 1.378 55.325 54.000 -0.088 0.000 0.828 114 D CB -0.254 40.521 40.800 -0.041 0.000 0.967 114 D HN 0.411 nan 8.370 nan 0.000 0.464 115 E N 0.276 120.464 120.200 -0.021 0.000 2.110 115 E HA -0.160 4.192 4.350 0.003 0.000 0.193 115 E C 1.963 178.523 176.600 -0.067 0.000 0.988 115 E CA 0.476 56.883 56.400 0.013 0.000 0.804 115 E CB -0.352 29.425 29.700 0.128 0.000 0.745 115 E HN 0.400 nan 8.360 nan 0.000 0.458 116 M N 0.708 120.226 119.600 -0.137 0.000 2.067 116 M HA -0.217 4.265 4.480 0.003 0.000 0.260 116 M C 2.313 178.418 176.300 -0.325 0.000 1.069 116 M CA 1.738 56.771 55.300 -0.445 0.000 1.117 116 M CB -0.090 32.306 32.600 -0.339 0.000 1.334 116 M HN -0.078 nan 8.290 nan 0.000 0.407 117 K N 0.199 120.331 120.400 -0.446 0.000 2.059 117 K HA -0.301 4.021 4.320 0.003 0.000 0.212 117 K C 1.825 178.215 176.600 -0.349 0.000 1.050 117 K CA 2.405 58.176 56.287 -0.860 0.000 0.927 117 K CB -0.328 31.266 32.500 -1.511 0.000 0.714 117 K HN 0.536 nan 8.250 nan 0.000 0.447 118 E N 0.132 120.180 120.200 -0.253 0.000 2.110 118 E HA -0.169 4.183 4.350 0.003 0.000 0.193 118 E C 1.594 178.151 176.600 -0.072 0.000 0.988 118 E CA 1.335 57.655 56.400 -0.134 0.000 0.804 118 E CB 0.027 29.671 29.700 -0.093 0.000 0.745 118 E HN 0.444 nan 8.360 nan 0.000 0.458 119 N N -0.571 118.082 118.700 -0.078 0.000 2.216 119 N HA -0.134 4.608 4.740 0.003 0.000 0.183 119 N C 1.735 177.241 175.510 -0.007 0.000 1.017 119 N CA 0.794 53.821 53.050 -0.038 0.000 0.861 119 N CB -0.161 38.276 38.487 -0.084 0.000 0.986 119 N HN 0.171 nan 8.380 nan 0.000 0.428 120 F N 1.947 121.811 119.950 -0.142 0.000 2.134 120 F HA -0.098 4.417 4.527 -0.019 0.000 0.299 120 F C 2.269 178.051 175.800 -0.028 0.000 1.097 120 F CA 1.168 59.155 58.000 -0.021 0.000 1.264 120 F CB -0.038 39.021 39.000 0.098 0.000 1.001 120 F HN -0.078 nan 8.300 nan 0.000 0.479 121 M N 0.183 119.733 119.600 -0.082 0.000 2.099 121 M HA -0.122 4.360 4.480 0.003 0.000 0.262 121 M C 2.375 178.560 176.300 -0.191 0.000 1.067 121 M CA 1.467 56.657 55.300 -0.184 0.000 1.124 121 M CB -1.406 31.149 32.600 -0.075 0.000 1.353 121 M HN 0.210 nan 8.290 nan 0.000 0.410 122 R N 0.856 121.287 120.500 -0.114 0.000 2.103 122 R HA -0.221 4.121 4.340 0.003 0.000 0.234 122 R C 2.299 178.542 176.300 -0.094 0.000 1.132 122 R CA 2.252 58.305 56.100 -0.078 0.000 0.925 122 R CB -0.304 29.977 30.300 -0.033 0.000 0.842 122 R HN 0.276 nan 8.270 nan 0.000 0.430 123 K N -0.596 119.747 120.400 -0.095 0.000 2.147 123 K HA -0.095 4.227 4.320 0.003 0.000 0.205 123 K C 1.669 178.171 176.600 -0.164 0.000 1.049 123 K CA 1.399 57.638 56.287 -0.080 0.000 0.936 123 K CB -0.031 32.459 32.500 -0.016 0.000 0.722 123 K HN 0.320 nan 8.250 nan 0.000 0.446 124 A N 0.260 122.877 122.820 -0.339 0.000 2.081 124 A HA -0.034 4.287 4.320 0.003 0.000 0.214 124 A C 1.962 179.377 177.584 -0.281 0.000 1.158 124 A CA 1.296 53.080 52.037 -0.422 0.000 0.724 124 A CB -0.400 18.067 19.000 -0.888 0.000 0.826 124 A HN 0.552 nan 8.150 nan 0.000 0.463 125 T N -2.954 111.467 114.554 -0.222 0.000 2.978 125 T HA 0.255 4.607 4.350 0.003 0.000 0.262 125 T C 1.863 176.518 174.700 -0.075 0.000 1.063 125 T CA 1.087 63.098 62.100 -0.148 0.000 1.140 125 T CB -0.251 68.542 68.868 -0.125 0.000 0.886 125 T HN 0.392 nan 8.240 nan 0.000 0.470 126 A N 1.045 123.833 122.820 -0.054 0.000 2.067 126 A HA 0.403 4.725 4.320 0.003 0.000 0.217 126 A C 1.235 178.844 177.584 0.042 0.000 1.156 126 A CA -0.132 51.908 52.037 0.005 0.000 0.683 126 A CB -0.747 18.253 19.000 0.001 0.000 0.808 126 A HN 0.624 nan 8.150 nan 0.000 0.455 127 L N 0.699 121.920 121.223 -0.003 0.000 2.660 127 L HA 0.111 4.453 4.340 0.003 0.000 0.272 127 L C -0.529 176.363 176.870 0.037 0.000 1.194 127 L CA -0.077 54.773 54.840 0.017 0.000 0.945 127 L CB 0.020 42.061 42.059 -0.030 0.000 1.212 127 L HN 0.337 nan 8.230 nan 0.000 0.490 128 F N 6.109 126.023 119.950 -0.061 0.000 2.411 128 F HA 0.623 5.151 4.527 0.001 0.000 0.355 128 F C 0.754 176.494 175.800 -0.101 0.000 1.117 128 F CA 0.899 58.856 58.000 -0.070 0.000 1.139 128 F CB 0.759 39.728 39.000 -0.052 0.000 1.120 128 F HN 0.762 nan 8.300 nan 0.000 0.493 129 G N 3.040 111.418 108.800 -0.703 0.000 2.482 129 G HA2 -0.136 3.826 3.960 0.003 0.000 0.214 129 G HA3 -0.136 3.826 3.960 0.003 0.000 0.214 129 G C -1.071 173.515 174.900 -0.523 0.000 1.271 129 G CA -0.570 44.187 45.100 -0.571 0.000 0.944 129 G HN 0.760 nan 8.290 nan 0.000 0.568 130 S N 0.801 116.118 115.700 -0.638 0.000 2.475 130 S HA 0.732 5.203 4.470 0.003 0.000 0.281 130 S C 0.702 174.902 174.600 -0.668 0.000 1.198 130 S CA 0.625 58.182 58.200 -1.073 0.000 1.063 130 S CB 0.969 63.016 63.200 -1.921 0.000 0.972 130 S HN 1.928 nan 8.310 nan 0.000 0.486 131 G N 1.672 110.169 108.800 -0.506 0.000 2.561 131 G HA2 0.649 4.611 3.960 0.003 0.000 0.310 131 G HA3 0.649 4.611 3.960 0.003 0.000 0.310 131 G C -2.468 172.300 174.900 -0.220 0.000 1.292 131 G CA -0.799 44.268 45.100 -0.054 0.000 0.811 131 G HN 0.564 nan 8.290 nan 0.000 0.482 132 W N -0.658 120.704 121.300 0.102 0.000 3.127 132 W HA 0.715 5.257 4.660 -0.196 0.000 0.330 132 W C -0.750 175.721 176.519 -0.081 0.000 1.187 132 W CA -0.711 56.582 57.345 -0.086 0.000 1.198 132 W CB 1.849 31.239 29.460 -0.116 0.000 1.408 132 W HN 0.219 nan 8.180 nan 0.000 0.529 133 I N 2.053 122.604 120.570 -0.033 0.000 2.404 133 I HA 0.385 4.557 4.170 0.003 0.000 0.293 133 I C -1.109 175.054 176.117 0.076 0.000 0.992 133 I CA -1.201 60.159 61.300 0.100 0.000 1.149 133 I CB 0.686 38.718 38.000 0.054 0.000 1.315 133 I HN 0.471 nan 8.210 nan 0.000 0.446 134 W N 6.194 127.670 121.300 0.294 0.000 2.656 134 W HA 0.512 5.309 4.660 0.227 0.000 0.327 134 W C -0.482 176.070 176.519 0.055 0.000 1.041 134 W CA -0.817 56.657 57.345 0.216 0.000 1.229 134 W CB 1.240 30.799 29.460 0.165 0.000 1.397 134 W HN 0.216 nan 8.180 nan 0.000 0.479 135 L N 5.657 126.781 121.223 -0.166 0.000 2.313 135 L HA 0.652 4.994 4.340 0.003 0.000 0.282 135 L C -0.189 176.688 176.870 0.011 0.000 1.092 135 L CA -0.492 54.166 54.840 -0.305 0.000 0.831 135 L CB 0.075 41.459 42.059 -1.125 0.000 1.159 135 L HN 0.329 nan 8.230 nan 0.000 0.442 136 V N 3.265 123.269 119.914 0.150 0.000 2.960 136 V HA 0.573 4.695 4.120 0.003 0.000 0.315 136 V C -1.050 175.180 176.094 0.227 0.000 1.087 136 V CA -0.878 61.526 62.300 0.173 0.000 0.982 136 V CB 1.837 33.734 31.823 0.123 0.000 1.039 136 V HN 0.966 nan 8.190 nan 0.000 0.437 137 W N 3.917 125.246 121.300 0.049 0.000 2.291 137 W HA 0.421 5.079 4.660 -0.004 0.000 0.312 137 W C -0.814 175.720 176.519 0.024 0.000 1.061 137 W CA -0.324 57.046 57.345 0.041 0.000 1.296 137 W CB 1.571 31.049 29.460 0.030 0.000 1.223 137 W HN 0.873 nan 8.180 nan 0.000 0.421 138 D N 4.473 124.529 120.400 -0.573 0.000 2.352 138 D HA -0.017 4.625 4.640 0.003 0.000 0.245 138 D C 1.652 177.521 176.300 -0.718 0.000 1.224 138 D CA 0.352 54.055 54.000 -0.494 0.000 0.879 138 D CB 1.281 41.862 40.800 -0.365 0.000 1.057 138 D HN 0.462 nan 8.370 nan 0.000 0.491 139 T N 2.146 116.496 114.554 -0.341 0.000 2.857 139 T HA -0.126 4.226 4.350 0.003 0.000 0.266 139 T C 1.746 176.373 174.700 -0.122 0.000 1.048 139 T CA 0.364 62.386 62.100 -0.128 0.000 1.139 139 T CB 0.073 68.991 68.868 0.084 0.000 0.874 139 T HN 0.180 nan 8.240 nan 0.000 0.455 140 R N 1.663 122.088 120.500 -0.125 0.000 2.127 140 R HA 0.035 4.376 4.340 0.003 0.000 0.238 140 R C 1.854 178.076 176.300 -0.129 0.000 1.134 140 R CA 1.142 57.183 56.100 -0.098 0.000 0.975 140 R CB -0.501 29.748 30.300 -0.084 0.000 0.865 140 R HN 0.577 nan 8.270 nan 0.000 0.447 141 E N -0.308 119.760 120.200 -0.219 0.000 2.526 141 E HA 0.136 4.488 4.350 0.003 0.000 0.208 141 E C -0.295 176.124 176.600 -0.302 0.000 0.997 141 E CA -0.262 56.003 56.400 -0.224 0.000 0.961 141 E CB 0.394 29.965 29.700 -0.216 0.000 1.030 141 E HN 0.159 nan 8.360 nan 0.000 0.483 142 R N 1.412 121.648 120.500 -0.441 0.000 3.127 142 R HA -0.225 4.117 4.340 0.003 0.000 0.247 142 R C -0.316 175.514 176.300 -0.784 0.000 0.896 142 R CA 0.900 56.685 56.100 -0.525 0.000 0.624 142 R CB -1.617 28.685 30.300 0.004 0.000 1.154 142 R HN 0.338 nan 8.270 nan 0.000 0.474 143 R N -1.166 118.503 120.500 -1.385 0.000 2.687 143 R HA 0.396 4.738 4.340 0.003 0.000 0.265 143 R C -0.937 175.029 176.300 -0.556 0.000 1.048 143 R CA -1.200 54.470 56.100 -0.717 0.000 0.884 143 R CB 0.806 30.891 30.300 -0.359 0.000 1.258 143 R HN 0.005 nan 8.270 nan 0.000 0.469 144 L N 1.091 122.297 121.223 -0.029 0.000 2.464 144 L HA 0.446 4.788 4.340 0.003 0.000 0.264 144 L C -0.192 176.743 176.870 0.108 0.000 1.199 144 L CA 0.088 55.042 54.840 0.191 0.000 0.818 144 L CB 0.480 42.780 42.059 0.403 0.000 1.102 144 L HN 0.697 nan 8.230 nan 0.000 0.473 145 D N 0.579 121.142 120.400 0.272 0.000 2.622 145 D HA 0.483 5.125 4.640 0.003 0.000 0.255 145 D C -1.437 175.112 176.300 0.415 0.000 1.246 145 D CA -0.427 53.782 54.000 0.348 0.000 0.795 145 D CB 1.763 42.643 40.800 0.134 0.000 1.369 145 D HN 0.197 nan 8.370 nan 0.000 0.425 146 L N 1.215 122.711 121.223 0.455 0.000 2.313 146 L HA 0.719 5.061 4.340 0.003 0.000 0.283 146 L C -0.396 176.650 176.870 0.293 0.000 1.013 146 L CA -1.033 54.019 54.840 0.354 0.000 0.816 146 L CB 1.918 44.170 42.059 0.321 0.000 1.236 146 L HN 0.094 nan 8.230 nan 0.000 0.419 147 V N 2.010 122.110 119.914 0.309 0.000 2.789 147 V HA 0.817 4.939 4.120 0.003 0.000 0.311 147 V C -0.067 176.251 176.094 0.372 0.000 1.073 147 V CA -0.226 62.243 62.300 0.282 0.000 0.921 147 V CB 2.250 34.200 31.823 0.211 0.000 1.009 147 V HN 0.780 nan 8.190 nan 0.000 0.426 148 G N 2.880 111.848 108.800 0.281 0.000 2.371 148 G HA2 0.670 4.632 3.960 0.003 0.000 0.326 148 G HA3 0.670 4.632 3.960 0.003 0.000 0.326 148 G C -0.343 174.752 174.900 0.326 0.000 1.127 148 G CA 0.047 45.325 45.100 0.297 0.000 0.885 148 G HN 1.052 nan 8.290 nan 0.000 0.477 149 T N -1.338 113.488 114.554 0.454 0.000 2.906 149 T HA 0.696 5.048 4.350 0.003 0.000 0.295 149 T C -0.407 174.555 174.700 0.437 0.000 1.061 149 T CA -1.076 61.278 62.100 0.424 0.000 1.000 149 T CB 2.187 71.365 68.868 0.518 0.000 1.103 149 T HN 0.662 nan 8.240 nan 0.000 0.486 150 K N 1.359 121.963 120.400 0.340 0.000 2.110 150 K HA 0.656 4.978 4.320 0.003 0.000 0.263 150 K C 0.072 176.965 176.600 0.488 0.000 0.975 150 K CA -0.220 56.248 56.287 0.303 0.000 0.895 150 K CB 0.370 32.957 32.500 0.145 0.000 1.060 150 K HN 0.649 nan 8.250 nan 0.000 0.448 151 D N 1.175 121.821 120.400 0.410 0.000 4.372 151 D HA -0.354 4.288 4.640 0.003 0.000 0.169 151 D C 0.712 177.556 176.300 0.905 0.000 0.680 151 D CA 2.861 57.217 54.000 0.594 0.000 1.152 151 D CB -1.414 39.654 40.800 0.447 0.000 0.585 151 D HN 0.666 nan 8.370 nan 0.000 0.493 152 A N 0.718 123.888 122.820 0.583 0.000 2.431 152 A HA 0.143 4.465 4.320 0.003 0.000 0.239 152 A C 0.520 178.132 177.584 0.046 0.000 1.230 152 A CA -0.001 52.173 52.037 0.229 0.000 0.928 152 A CB -0.015 18.936 19.000 -0.082 0.000 1.006 152 A HN 0.419 nan 8.150 nan 0.000 0.520 153 H N 1.025 120.306 119.070 0.350 0.000 2.745 153 H HA 0.408 4.959 4.556 -0.008 0.000 0.373 153 H C 0.362 175.793 175.328 0.171 0.000 1.226 153 H CA 1.337 57.582 56.048 0.329 0.000 1.435 153 H CB 1.012 30.953 29.762 0.298 0.000 1.461 153 H HN 0.500 nan 8.280 nan 0.000 0.616 154 S N -0.156 115.617 115.700 0.121 0.000 2.611 154 S HA 0.177 4.649 4.470 0.003 0.000 0.268 154 S C -2.523 171.819 174.600 -0.429 0.000 1.156 154 S CA -1.264 56.723 58.200 -0.356 0.000 0.817 154 S CB 2.001 64.931 63.200 -0.449 0.000 1.122 154 S HN 0.166 nan 8.310 nan 0.000 0.466 155 P HA -0.090 nan 4.420 nan 0.000 0.216 155 P C 1.602 178.740 177.300 -0.270 0.000 1.150 155 P CA 0.787 63.630 63.100 -0.427 0.000 0.843 155 P CB 0.013 31.432 31.700 -0.468 0.000 0.787 156 L N -0.109 120.928 121.223 -0.310 0.000 2.027 156 L HA -0.128 4.213 4.340 0.003 0.000 0.206 156 L C 2.250 179.031 176.870 -0.149 0.000 1.074 156 L CA 2.388 57.083 54.840 -0.242 0.000 0.745 156 L CB -1.439 40.369 42.059 -0.418 0.000 0.898 156 L HN 0.004 nan 8.230 nan 0.000 0.433 157 S N -1.990 113.660 115.700 -0.084 0.000 2.461 157 S HA -0.052 4.420 4.470 0.003 0.000 0.228 157 S C 1.686 176.304 174.600 0.030 0.000 1.005 157 S CA 0.555 58.785 58.200 0.050 0.000 0.942 157 S CB -0.391 62.978 63.200 0.282 0.000 0.776 157 S HN 0.459 nan 8.310 nan 0.000 0.514 158 E N 1.246 121.443 120.200 -0.004 0.000 2.230 158 E HA 0.056 4.407 4.350 0.003 0.000 0.192 158 E C 0.458 177.036 176.600 -0.037 0.000 0.987 158 E CA 0.671 57.065 56.400 -0.010 0.000 0.841 158 E CB -0.720 28.965 29.700 -0.024 0.000 0.783 158 E HN 0.638 nan 8.360 nan 0.000 0.481 159 D N -0.604 119.761 120.400 -0.058 0.000 2.701 159 D HA -0.229 4.413 4.640 0.003 0.000 0.235 159 D C -0.156 176.118 176.300 -0.043 0.000 1.155 159 D CA 0.843 54.811 54.000 -0.053 0.000 0.649 159 D CB -0.946 39.827 40.800 -0.045 0.000 1.050 159 D HN 0.200 nan 8.370 nan 0.000 0.425 160 A N -0.043 122.749 122.820 -0.046 0.000 2.630 160 A HA 0.651 4.973 4.320 0.003 0.000 0.290 160 A C 1.928 179.488 177.584 -0.040 0.000 1.267 160 A CA 0.791 52.804 52.037 -0.040 0.000 0.950 160 A CB -0.038 18.938 19.000 -0.040 0.000 1.144 160 A HN 1.242 nan 8.150 nan 0.000 0.527 161 G N -1.719 107.060 108.800 -0.034 0.000 2.195 161 G HA2 0.030 3.992 3.960 0.003 0.000 0.246 161 G HA3 0.030 3.992 3.960 0.003 0.000 0.246 161 G C 0.462 175.347 174.900 -0.026 0.000 0.984 161 G CA 0.639 45.723 45.100 -0.026 0.000 0.633 161 G HN 1.457 nan 8.290 nan 0.000 0.525 162 K N 0.880 121.258 120.400 -0.037 0.000 2.267 162 K HA 0.764 5.086 4.320 0.003 0.000 0.282 162 K C 0.261 176.863 176.600 0.004 0.000 1.078 162 K CA -0.253 56.018 56.287 -0.027 0.000 0.903 162 K CB 0.333 32.807 32.500 -0.044 0.000 1.111 162 K HN 0.620 nan 8.250 nan 0.000 0.475 163 I N 5.511 126.133 120.570 0.087 0.000 2.322 163 I HA 0.179 4.351 4.170 0.003 0.000 0.292 163 I C -1.997 174.197 176.117 0.128 0.000 1.060 163 I CA -2.160 59.208 61.300 0.113 0.000 1.309 163 I CB 1.514 39.626 38.000 0.186 0.000 1.415 163 I HN 0.501 nan 8.210 nan 0.000 0.492 164 P HA 0.029 nan 4.420 nan 0.000 0.263 164 P C 0.222 177.656 177.300 0.224 0.000 1.195 164 P CA 0.308 63.540 63.100 0.220 0.000 0.762 164 P CB 0.979 32.845 31.700 0.277 0.000 0.799 165 L N 2.830 124.177 121.223 0.206 0.000 2.526 165 L HA 0.276 4.617 4.340 0.003 0.000 0.210 165 L C 0.795 177.807 176.870 0.237 0.000 1.048 165 L CA 0.466 55.365 54.840 0.100 0.000 0.852 165 L CB -0.192 41.894 42.059 0.045 0.000 1.128 165 L HN 0.324 nan 8.230 nan 0.000 0.482 166 F N -1.970 118.167 119.950 0.313 0.000 2.662 166 F HA 0.757 5.248 4.527 -0.059 0.000 0.312 166 F C -0.916 175.042 175.800 0.264 0.000 1.113 166 F CA -1.530 56.656 58.000 0.311 0.000 0.951 166 F CB 1.492 40.581 39.000 0.149 0.000 1.344 166 F HN -0.339 nan 8.300 nan 0.000 0.462 167 T N 1.184 116.097 114.554 0.598 0.000 2.933 167 T HA 0.513 4.865 4.350 0.003 0.000 0.305 167 T C -1.859 172.959 174.700 0.198 0.000 1.092 167 T CA -0.466 61.701 62.100 0.111 0.000 1.008 167 T CB 0.984 69.348 68.868 -0.840 0.000 1.102 167 T HN 1.088 nan 8.240 nan 0.000 0.469 168 C N 4.808 124.014 119.300 -0.157 0.000 2.281 168 C HA 0.591 5.053 4.460 0.003 0.000 0.323 168 C C 0.001 174.692 174.990 -0.498 0.000 1.270 168 C CA -0.776 57.845 59.018 -0.661 0.000 1.559 168 C CB -0.147 26.726 27.740 -1.445 0.000 2.239 168 C HN 0.931 nan 8.230 nan 0.000 0.488 169 D N 3.742 123.692 120.400 -0.751 0.000 2.401 169 D HA 0.105 4.747 4.640 0.003 0.000 0.254 169 D C 0.581 176.506 176.300 -0.625 0.000 1.192 169 D CA 0.368 53.666 54.000 -1.171 0.000 0.885 169 D CB 1.303 41.124 40.800 -1.632 0.000 1.147 169 D HN 0.465 nan 8.370 nan 0.000 0.478 170 V N 4.454 124.010 119.914 -0.597 0.000 3.483 170 V HA 0.106 4.228 4.120 0.003 0.000 0.301 170 V C 0.061 175.995 176.094 -0.266 0.000 1.389 170 V CA -0.576 61.567 62.300 -0.262 0.000 1.101 170 V CB -0.550 31.143 31.823 -0.216 0.000 0.971 170 V HN 0.514 nan 8.190 nan 0.000 0.434 171 W N 1.145 121.969 121.300 -0.792 0.000 2.193 171 W HA 0.135 4.762 4.660 -0.054 0.000 0.338 171 W C 1.578 177.539 176.519 -0.930 0.000 1.310 171 W CA 0.001 56.829 57.345 -0.861 0.000 1.243 171 W CB 0.243 28.946 29.460 -1.262 0.000 1.165 171 W HN 0.216 nan 8.180 nan 0.000 0.566 172 E N 0.632 120.443 120.200 -0.648 0.000 2.160 172 E HA -0.298 4.054 4.350 0.003 0.000 0.195 172 E C 2.007 178.124 176.600 -0.804 0.000 0.991 172 E CA 1.678 57.535 56.400 -0.905 0.000 0.810 172 E CB -0.253 29.098 29.700 -0.582 0.000 0.742 172 E HN 0.652 nan 8.360 nan 0.000 0.466 173 H N -0.691 118.100 119.070 -0.465 0.000 2.489 173 H HA 0.066 4.629 4.556 0.012 0.000 0.293 173 H C 1.905 176.901 175.328 -0.554 0.000 1.066 173 H CA 0.817 56.589 56.048 -0.460 0.000 1.305 173 H CB -0.056 29.341 29.762 -0.608 0.000 1.386 173 H HN 0.132 nan 8.280 nan 0.000 0.551 174 A N 1.255 123.735 122.820 -0.567 0.000 2.015 174 A HA -0.136 4.186 4.320 0.003 0.000 0.219 174 A C 1.620 179.080 177.584 -0.207 0.000 1.163 174 A CA 1.309 53.147 52.037 -0.332 0.000 0.646 174 A CB -0.672 18.155 19.000 -0.290 0.000 0.806 174 A HN 0.781 nan 8.150 nan 0.000 0.448 175 Y N -6.999 113.083 120.300 -0.364 0.000 2.540 175 Y HA 0.401 4.941 4.550 -0.017 0.000 0.257 175 Y C 1.559 177.453 175.900 -0.010 0.000 1.090 175 Y CA -0.617 57.305 58.100 -0.296 0.000 1.242 175 Y CB -0.331 37.598 38.460 -0.885 0.000 1.325 175 Y HN 0.046 nan 8.280 nan 0.000 0.544 176 Y N 1.179 121.298 120.300 -0.303 0.000 2.181 176 Y HA -0.139 4.409 4.550 -0.003 0.000 0.288 176 Y C 1.993 177.890 175.900 -0.006 0.000 1.146 176 Y CA 1.577 59.589 58.100 -0.146 0.000 1.164 176 Y CB -0.211 38.091 38.460 -0.263 0.000 0.982 176 Y HN 0.221 nan 8.280 nan 0.000 0.515 177 L N 0.190 121.465 121.223 0.087 0.000 2.081 177 L HA -0.278 4.064 4.340 0.003 0.000 0.212 177 L C 1.778 178.643 176.870 -0.009 0.000 1.080 177 L CA 1.976 56.843 54.840 0.045 0.000 0.754 177 L CB -0.907 41.200 42.059 0.080 0.000 0.893 177 L HN 0.271 nan 8.230 nan 0.000 0.433 178 D N -2.943 117.472 120.400 0.024 0.000 2.262 178 D HA -0.048 4.594 4.640 0.003 0.000 0.212 178 D C 1.503 177.570 176.300 -0.388 0.000 0.964 178 D CA 1.064 54.983 54.000 -0.136 0.000 0.875 178 D CB 0.159 40.958 40.800 -0.002 0.000 0.996 178 D HN 0.389 nan 8.370 nan 0.000 0.497 179 Y N -0.221 120.066 120.300 -0.022 0.000 2.499 179 Y HA 0.127 4.686 4.550 0.015 0.000 0.253 179 Y C 0.762 176.532 175.900 -0.217 0.000 1.105 179 Y CA -0.467 57.592 58.100 -0.068 0.000 1.240 179 Y CB 0.576 39.031 38.460 -0.008 0.000 1.289 179 Y HN -0.302 nan 8.280 nan 0.000 0.534 180 Q N -0.134 119.473 119.800 -0.321 0.000 1.669 180 Q HA -0.345 3.997 4.340 0.003 0.000 0.383 180 Q C 1.645 177.422 176.000 -0.371 0.000 0.879 180 Q CA 2.138 57.370 55.803 -0.951 0.000 0.787 180 Q CB -1.295 27.149 28.738 -0.490 0.000 3.896 180 Q HN 0.677 nan 8.270 nan 0.000 0.687 181 H N 0.296 119.296 119.070 -0.116 0.000 2.518 181 H HA 0.017 4.576 4.556 0.005 0.000 0.289 181 H C 0.149 175.531 175.328 0.091 0.000 1.051 181 H CA 1.504 57.636 56.048 0.141 0.000 1.280 181 H CB -0.160 29.665 29.762 0.104 0.000 1.380 181 H HN 0.383 nan 8.280 nan 0.000 0.566 182 D N 1.566 121.575 120.400 -0.651 0.000 2.619 182 D HA 0.036 4.678 4.640 0.003 0.000 0.224 182 D C 1.577 177.667 176.300 -0.349 0.000 1.133 182 D CA -0.159 53.526 54.000 -0.525 0.000 1.017 182 D CB -0.182 40.340 40.800 -0.465 0.000 1.077 182 D HN 0.320 nan 8.370 nan 0.000 0.503 183 R N 1.547 121.798 120.500 -0.415 0.000 2.096 183 R HA -0.163 4.179 4.340 0.003 0.000 0.235 183 R C 1.709 177.772 176.300 -0.394 0.000 1.127 183 R CA 1.352 57.035 56.100 -0.695 0.000 0.968 183 R CB 0.132 30.087 30.300 -0.576 0.000 0.861 183 R HN 0.341 nan 8.270 nan 0.000 0.440 184 A N 0.613 123.278 122.820 -0.257 0.000 1.933 184 A HA -0.083 4.239 4.320 0.003 0.000 0.218 184 A C 2.310 179.794 177.584 -0.166 0.000 1.175 184 A CA 1.544 53.473 52.037 -0.180 0.000 0.628 184 A CB -0.590 18.338 19.000 -0.120 0.000 0.814 184 A HN 0.510 nan 8.150 nan 0.000 0.444 185 A N -1.011 121.707 122.820 -0.169 0.000 1.877 185 A HA -0.107 4.215 4.320 0.003 0.000 0.216 185 A C 2.138 179.510 177.584 -0.353 0.000 1.186 185 A CA 1.732 53.696 52.037 -0.121 0.000 0.620 185 A CB -0.904 18.137 19.000 0.068 0.000 0.822 185 A HN 0.831 nan 8.150 nan 0.000 0.443 186 Y N 0.389 120.173 120.300 -0.860 0.000 2.070 186 Y HA -0.219 4.315 4.550 -0.027 0.000 0.280 186 Y C 1.903 177.584 175.900 -0.364 0.000 1.148 186 Y CA 1.772 59.227 58.100 -1.075 0.000 1.125 186 Y CB -0.580 37.300 38.460 -0.966 0.000 0.975 186 Y HN 0.166 nan 8.280 nan 0.000 0.492 187 L N 0.628 121.574 121.223 -0.462 0.000 1.990 187 L HA -0.269 4.073 4.340 0.003 0.000 0.213 187 L C 2.501 179.414 176.870 0.071 0.000 1.072 187 L CA 2.662 57.366 54.840 -0.227 0.000 0.755 187 L CB -1.889 40.073 42.059 -0.161 0.000 0.889 187 L HN 0.405 nan 8.230 nan 0.000 0.432 188 T N -0.793 113.765 114.554 0.005 0.000 2.737 188 T HA -0.207 4.145 4.350 0.003 0.000 0.269 188 T C 1.951 176.711 174.700 0.098 0.000 1.040 188 T CA 1.251 63.386 62.100 0.058 0.000 1.142 188 T CB -0.183 68.691 68.868 0.009 0.000 0.861 188 T HN 0.349 nan 8.240 nan 0.000 0.456 189 R N -0.700 119.822 120.500 0.038 0.000 2.140 189 R HA 0.063 4.405 4.340 0.003 0.000 0.213 189 R C 2.199 178.518 176.300 0.032 0.000 1.059 189 R CA 0.706 56.838 56.100 0.053 0.000 1.000 189 R CB -0.426 29.925 30.300 0.085 0.000 0.910 189 R HN 0.485 nan 8.270 nan 0.000 0.455 190 W N 0.777 121.946 121.300 -0.218 0.000 2.392 190 W HA -0.180 4.555 4.660 0.124 0.000 0.279 190 W C 1.496 177.869 176.519 -0.244 0.000 1.225 190 W CA 0.605 57.781 57.345 -0.281 0.000 1.233 190 W CB -0.204 28.947 29.460 -0.515 0.000 1.122 190 W HN 0.089 nan 8.180 nan 0.000 0.561 191 W N 1.286 122.470 121.300 -0.193 0.000 2.335 191 W HA -0.248 4.399 4.660 -0.023 0.000 0.311 191 W C 3.054 179.313 176.519 -0.433 0.000 1.213 191 W CA 3.441 60.550 57.345 -0.394 0.000 1.274 191 W CB -0.916 28.439 29.460 -0.175 0.000 1.148 191 W HN 0.002 nan 8.180 nan 0.000 0.498 192 S N -0.569 115.071 115.700 -0.100 0.000 2.493 192 S HA -0.175 4.296 4.470 0.003 0.000 0.243 192 S C 1.612 176.008 174.600 -0.341 0.000 0.991 192 S CA 1.389 59.504 58.200 -0.143 0.000 0.957 192 S CB -0.724 62.455 63.200 -0.035 0.000 0.756 192 S HN 0.348 nan 8.310 nan 0.000 0.521 193 L N 0.160 121.025 121.223 -0.597 0.000 2.554 193 L HA 0.416 4.757 4.340 0.003 0.000 0.225 193 L C 0.520 176.854 176.870 -0.892 0.000 1.104 193 L CA -0.198 54.232 54.840 -0.684 0.000 0.866 193 L CB -0.230 41.394 42.059 -0.724 0.000 1.047 193 L HN 0.241 nan 8.230 nan 0.000 0.468 194 I N 1.697 121.526 120.570 -1.236 0.000 2.821 194 I HA -0.174 3.997 4.170 0.003 0.000 0.294 194 I C 0.852 176.352 176.117 -1.029 0.000 1.210 194 I CA 0.367 60.758 61.300 -1.515 0.000 1.430 194 I CB 0.036 36.674 38.000 -2.270 0.000 1.356 194 I HN 0.144 nan 8.210 nan 0.000 0.563 195 N N 6.934 125.201 118.700 -0.722 0.000 2.739 195 N HA 0.017 4.759 4.740 0.003 0.000 0.266 195 N C 0.530 175.922 175.510 -0.197 0.000 1.168 195 N CA -0.023 52.830 53.050 -0.328 0.000 1.055 195 N CB 0.183 38.582 38.487 -0.147 0.000 1.393 195 N HN 0.517 nan 8.380 nan 0.000 0.514 196 W N 1.442 122.683 121.300 -0.099 0.000 2.350 196 W HA -0.147 4.523 4.660 0.017 0.000 0.289 196 W C 2.107 178.639 176.519 0.022 0.000 1.215 196 W CA 0.502 57.820 57.345 -0.045 0.000 1.236 196 W CB 0.161 29.544 29.460 -0.128 0.000 1.130 196 W HN 0.567 nan 8.180 nan 0.000 0.541 197 E N 0.329 120.674 120.200 0.241 0.000 2.031 197 E HA -0.299 4.053 4.350 0.003 0.000 0.193 197 E C 2.020 178.729 176.600 0.181 0.000 0.994 197 E CA 1.716 58.225 56.400 0.182 0.000 0.800 197 E CB -0.631 29.160 29.700 0.153 0.000 0.752 197 E HN 0.234 nan 8.360 nan 0.000 0.447 198 F N 1.231 121.216 119.950 0.058 0.000 2.095 198 F HA -0.173 4.348 4.527 -0.010 0.000 0.298 198 F C 2.077 177.937 175.800 0.099 0.000 1.104 198 F CA 1.841 59.878 58.000 0.062 0.000 1.232 198 F CB -0.734 38.288 39.000 0.036 0.000 0.987 198 F HN 0.139 nan 8.300 nan 0.000 0.475 199 A N -0.223 122.648 122.820 0.084 0.000 1.908 199 A HA -0.283 4.039 4.320 0.003 0.000 0.218 199 A C 1.919 179.512 177.584 0.015 0.000 1.181 199 A CA 2.181 54.254 52.037 0.060 0.000 0.627 199 A CB -1.380 17.792 19.000 0.288 0.000 0.818 199 A HN 0.577 nan 8.150 nan 0.000 0.445 200 D N -0.276 120.167 120.400 0.071 0.000 2.144 200 D HA -0.150 4.492 4.640 0.003 0.000 0.200 200 D C 2.145 178.415 176.300 -0.050 0.000 0.978 200 D CA 1.803 55.820 54.000 0.028 0.000 0.833 200 D CB -0.043 40.792 40.800 0.058 0.000 0.961 200 D HN 0.483 nan 8.370 nan 0.000 0.470 201 S N -0.717 114.942 115.700 -0.068 0.000 2.469 201 S HA -0.160 4.312 4.470 0.003 0.000 0.238 201 S C 1.447 175.958 174.600 -0.148 0.000 0.998 201 S CA 1.031 59.175 58.200 -0.093 0.000 0.957 201 S CB -0.712 62.452 63.200 -0.061 0.000 0.764 201 S HN 0.352 nan 8.310 nan 0.000 0.514 202 N N 0.416 118.988 118.700 -0.214 0.000 2.467 202 N HA 0.233 4.975 4.740 0.003 0.000 0.184 202 N C -0.080 175.370 175.510 -0.101 0.000 1.106 202 N CA -0.231 52.717 53.050 -0.169 0.000 0.892 202 N CB -0.095 38.266 38.487 -0.210 0.000 0.969 202 N HN 0.212 nan 8.380 nan 0.000 0.454 203 L N 0.000 121.143 121.223 -0.133 0.000 2.949 203 L HA 0.000 4.342 4.340 0.003 0.000 0.249 203 L CA 0.000 54.705 54.840 -0.225 0.000 0.813 203 L CB 0.000 41.893 42.059 -0.277 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502