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_H 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 S N 0.824 116.528 115.700 0.005 0.000 3.386 2 S HA 0.532 5.002 4.470 0.000 0.000 0.181 2 S C 0.546 175.148 174.600 0.003 0.000 0.763 2 S CA 0.171 58.372 58.200 0.002 0.000 0.847 2 S CB 0.057 63.254 63.200 -0.005 0.000 0.980 2 S HN 0.453 nan 8.310 nan 0.000 0.676 3 L N -0.481 120.740 121.223 -0.003 0.000 3.136 3 L HA 0.602 4.942 4.340 0.000 0.000 0.225 3 L C -0.713 176.158 176.870 0.002 0.000 2.010 3 L CA -0.575 54.264 54.840 -0.002 0.000 2.244 3 L CB 1.078 43.119 42.059 -0.030 0.000 2.217 3 L HN 0.385 nan 8.230 nan 0.000 0.579 4 S N -1.171 114.522 115.700 -0.012 0.000 2.547 4 S HA 0.345 4.815 4.470 0.000 0.000 0.281 4 S C 0.116 174.695 174.600 -0.034 0.000 1.118 4 S CA -0.669 57.529 58.200 -0.003 0.000 0.947 4 S CB 1.956 65.178 63.200 0.036 0.000 1.053 4 S HN 0.456 nan 8.310 nan 0.000 0.482 5 K N 2.309 122.699 120.400 -0.016 0.000 2.020 5 K HA -0.179 4.141 4.320 0.000 0.000 0.212 5 K C 1.424 177.998 176.600 -0.043 0.000 1.050 5 K CA 2.130 58.402 56.287 -0.025 0.000 0.929 5 K CB -0.211 32.286 32.500 -0.005 0.000 0.714 5 K HN 0.607 nan 8.250 nan 0.000 0.443 6 E N 0.565 120.756 120.200 -0.015 0.000 2.051 6 E HA -0.155 4.195 4.350 0.000 0.000 0.192 6 E C 1.950 178.418 176.600 -0.218 0.000 0.991 6 E CA 1.324 57.717 56.400 -0.011 0.000 0.799 6 E CB -0.273 29.508 29.700 0.135 0.000 0.748 6 E HN 0.356 nan 8.360 nan 0.000 0.449 7 A N 1.154 123.752 122.820 -0.370 0.000 1.892 7 A HA -0.225 4.095 4.320 0.000 0.000 0.218 7 A C 2.370 179.666 177.584 -0.480 0.000 1.188 7 A CA 2.259 53.793 52.037 -0.838 0.000 0.631 7 A CB -1.060 17.715 19.000 -0.376 0.000 0.822 7 A HN 0.305 nan 8.150 nan 0.000 0.447 8 A N -0.186 122.471 122.820 -0.272 0.000 1.845 8 A HA -0.079 4.241 4.320 0.000 0.000 0.215 8 A C 2.162 179.660 177.584 -0.143 0.000 1.195 8 A CA 1.570 53.493 52.037 -0.190 0.000 0.616 8 A CB -0.835 18.096 19.000 -0.115 0.000 0.832 8 A HN 0.497 nan 8.150 nan 0.000 0.443 9 L N -0.322 120.833 121.223 -0.114 0.000 2.089 9 L HA -0.238 4.102 4.340 0.000 0.000 0.213 9 L C 2.514 179.346 176.870 -0.064 0.000 1.079 9 L CA 1.404 56.201 54.840 -0.073 0.000 0.758 9 L CB -0.759 41.274 42.059 -0.043 0.000 0.891 9 L HN 0.284 nan 8.230 nan 0.000 0.433 10 V N -0.901 118.962 119.914 -0.084 0.000 2.283 10 V HA -0.296 3.824 4.120 0.000 0.000 0.243 10 V C 2.452 178.582 176.094 0.060 0.000 1.039 10 V CA 2.060 64.370 62.300 0.016 0.000 1.016 10 V CB -0.752 31.089 31.823 0.030 0.000 0.650 10 V HN 0.489 nan 8.190 nan 0.000 0.449 11 H N 1.167 120.145 119.070 -0.153 0.000 2.289 11 H HA -0.211 4.345 4.556 0.000 0.000 0.296 11 H C 2.235 177.485 175.328 -0.131 0.000 1.091 11 H CA 2.508 58.406 56.048 -0.250 0.000 1.274 11 H CB -0.203 29.074 29.762 -0.807 0.000 1.364 11 H HN 0.557 nan 8.280 nan 0.000 0.490 12 E N -0.115 119.904 120.200 -0.303 0.000 2.077 12 E HA -0.157 4.193 4.350 0.000 0.000 0.193 12 E C 2.422 178.909 176.600 -0.188 0.000 0.989 12 E CA 0.834 57.056 56.400 -0.297 0.000 0.800 12 E CB -0.227 29.378 29.700 -0.158 0.000 0.746 12 E HN 0.629 nan 8.360 nan 0.000 0.452 13 A N 1.136 123.891 122.820 -0.109 0.000 1.972 13 A HA -0.123 4.197 4.320 0.000 0.000 0.219 13 A C 2.162 179.713 177.584 -0.056 0.000 1.169 13 A CA 0.952 52.952 52.037 -0.061 0.000 0.635 13 A CB -0.430 18.556 19.000 -0.024 0.000 0.810 13 A HN 0.122 nan 8.150 nan 0.000 0.446 14 L N -0.697 120.496 121.223 -0.050 0.000 2.095 14 L HA -0.089 4.252 4.340 0.000 0.000 0.204 14 L C 2.382 179.214 176.870 -0.063 0.000 1.080 14 L CA 0.769 55.596 54.840 -0.021 0.000 0.759 14 L CB -0.381 41.730 42.059 0.086 0.000 0.914 14 L HN 0.233 nan 8.230 nan 0.000 0.439 15 V N 0.077 119.897 119.914 -0.156 0.000 2.626 15 V HA -0.212 3.908 4.120 0.000 0.000 0.252 15 V C 2.715 178.746 176.094 -0.105 0.000 1.067 15 V CA 1.446 63.651 62.300 -0.158 0.000 1.081 15 V CB -0.983 30.667 31.823 -0.288 0.000 0.686 15 V HN 0.441 nan 8.190 nan 0.000 0.468 16 A N 0.294 123.053 122.820 -0.102 0.000 1.933 16 A HA -0.209 4.111 4.320 0.000 0.000 0.218 16 A C 2.343 179.898 177.584 -0.048 0.000 1.175 16 A CA 1.914 53.909 52.037 -0.070 0.000 0.628 16 A CB -0.387 18.575 19.000 -0.063 0.000 0.814 16 A HN 0.452 nan 8.150 nan 0.000 0.444 17 R N -1.811 118.663 120.500 -0.044 0.000 2.300 17 R HA 0.251 4.591 4.340 0.000 0.000 0.199 17 R C 1.141 177.425 176.300 -0.027 0.000 0.920 17 R CA 0.853 56.934 56.100 -0.031 0.000 1.046 17 R CB 0.044 30.327 30.300 -0.029 0.000 0.984 17 R HN 0.736 nan 8.270 nan 0.000 0.493 18 G N 0.375 109.157 108.800 -0.030 0.000 2.176 18 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 18 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 18 G C 0.383 175.278 174.900 -0.008 0.000 1.024 18 G CA 0.280 45.368 45.100 -0.020 0.000 0.755 18 G HN 0.334 nan 8.290 nan 0.000 0.507 19 L N -0.426 120.792 121.223 -0.008 0.000 2.592 19 L HA 0.253 4.593 4.340 0.000 0.000 0.227 19 L C 1.219 178.107 176.870 0.029 0.000 1.127 19 L CA -0.278 54.560 54.840 -0.002 0.000 0.884 19 L CB 0.085 42.129 42.059 -0.025 0.000 1.065 19 L HN 0.131 nan 8.230 nan 0.000 0.457 20 E N 1.011 121.240 120.200 0.049 0.000 2.392 20 E HA 0.058 4.408 4.350 0.000 0.000 0.264 20 E C -0.105 176.555 176.600 0.099 0.000 1.024 20 E CA 0.089 56.560 56.400 0.118 0.000 0.903 20 E CB 0.889 30.661 29.700 0.121 0.000 0.963 20 E HN -0.024 nan 8.360 nan 0.000 0.432 21 T N 5.756 120.388 114.554 0.130 0.000 2.867 21 T HA 0.102 4.452 4.350 0.000 0.000 0.297 21 T C -2.202 172.529 174.700 0.053 0.000 0.989 21 T CA -0.879 61.264 62.100 0.071 0.000 1.159 21 T CB 0.147 69.048 68.868 0.055 0.000 0.928 21 T HN 0.162 nan 8.240 nan 0.000 0.538 22 P HA 0.152 nan 4.420 nan 0.000 0.250 22 P C -0.992 176.311 177.300 0.006 0.000 1.161 22 P CA 0.090 63.197 63.100 0.012 0.000 0.863 22 P CB 0.054 31.752 31.700 -0.003 0.000 0.827 23 L N 3.269 124.505 121.223 0.022 0.000 2.370 23 L HA 0.515 4.855 4.340 0.000 0.000 0.266 23 L C 0.400 177.276 176.870 0.010 0.000 1.002 23 L CA -0.651 54.198 54.840 0.015 0.000 0.818 23 L CB 2.071 44.154 42.059 0.040 0.000 1.325 23 L HN 0.133 nan 8.230 nan 0.000 0.418 24 R N 1.736 122.233 120.500 -0.006 0.000 2.407 24 R HA 0.536 4.876 4.340 0.000 0.000 0.303 24 R C -2.230 174.058 176.300 -0.020 0.000 0.981 24 R CA -1.652 54.440 56.100 -0.014 0.000 0.905 24 R CB 1.184 31.470 30.300 -0.024 0.000 1.099 24 R HN 0.376 nan 8.270 nan 0.000 0.459 25 P HA -0.023 nan 4.420 nan 0.000 0.255 25 P C -2.115 175.146 177.300 -0.065 0.000 1.161 25 P CA -0.604 62.478 63.100 -0.030 0.000 0.768 25 P CB 0.352 32.036 31.700 -0.026 0.000 0.746 26 P HA -0.251 nan 4.420 nan 0.000 0.218 26 P C 0.982 178.158 177.300 -0.206 0.000 1.150 26 P CA 1.158 64.198 63.100 -0.100 0.000 0.841 26 P CB 0.030 31.700 31.700 -0.050 0.000 0.784 27 V N -3.461 116.364 119.914 -0.149 0.000 0.635 27 V HA -0.335 3.785 4.120 0.000 0.000 0.092 27 V C 0.690 176.728 176.094 -0.093 0.000 1.463 27 V CA 2.464 64.670 62.300 -0.157 0.000 3.271 27 V CB -2.161 29.502 31.823 -0.267 0.000 0.530 27 V HN 0.499 nan 8.190 nan 0.000 0.535 28 H N 0.296 119.375 119.070 0.014 0.000 2.679 28 H HA 0.777 5.333 4.556 0.000 0.000 0.367 28 H C -0.556 174.782 175.328 0.018 0.000 1.162 28 H CA -0.989 55.067 56.048 0.015 0.000 1.181 28 H CB 1.059 30.830 29.762 0.015 0.000 1.693 28 H HN 0.475 nan 8.280 nan 0.000 0.538 29 E N 2.484 122.810 120.200 0.210 0.000 1.964 29 E HA 0.063 4.413 4.350 0.000 0.000 0.264 29 E C -0.343 176.351 176.600 0.158 0.000 1.120 29 E CA -0.377 56.112 56.400 0.148 0.000 1.061 29 E CB 0.317 30.066 29.700 0.082 0.000 1.190 29 E HN 0.559 nan 8.360 nan 0.000 0.459 30 M N 2.565 122.310 119.600 0.243 0.000 2.269 30 M HA -0.024 4.456 4.480 0.000 0.000 0.350 30 M C 0.039 176.393 176.300 0.089 0.000 1.429 30 M CA -0.068 55.314 55.300 0.136 0.000 1.063 30 M CB 0.303 33.010 32.600 0.178 0.000 1.841 30 M HN 0.144 nan 8.290 nan 0.000 0.455 31 D N 4.221 124.653 120.400 0.054 0.000 2.793 31 D HA -0.163 4.478 4.640 0.000 0.000 0.230 31 D C 0.753 177.087 176.300 0.058 0.000 1.139 31 D CA 0.749 54.778 54.000 0.047 0.000 0.838 31 D CB 0.453 41.272 40.800 0.031 0.000 1.149 31 D HN 0.815 nan 8.370 nan 0.000 0.526 32 N N 3.123 121.859 118.700 0.059 0.000 2.137 32 N HA -0.231 4.509 4.740 0.000 0.000 0.190 32 N C 1.108 176.657 175.510 0.066 0.000 1.017 32 N CA 1.748 54.837 53.050 0.066 0.000 0.859 32 N CB 0.105 38.628 38.487 0.060 0.000 1.002 32 N HN 0.601 nan 8.380 nan 0.000 0.428 33 E N -1.227 119.007 120.200 0.056 0.000 2.118 33 E HA -0.156 4.194 4.350 0.000 0.000 0.195 33 E C 1.724 178.360 176.600 0.059 0.000 0.992 33 E CA 1.570 58.004 56.400 0.057 0.000 0.804 33 E CB -0.212 29.514 29.700 0.044 0.000 0.741 33 E HN 0.427 nan 8.360 nan 0.000 0.458 34 T N 1.102 115.688 114.554 0.053 0.000 2.720 34 T HA -0.172 4.178 4.350 0.000 0.000 0.268 34 T C 1.772 176.512 174.700 0.067 0.000 1.037 34 T CA 1.189 63.319 62.100 0.050 0.000 1.144 34 T CB -0.171 68.723 68.868 0.042 0.000 0.864 34 T HN 0.164 nan 8.240 nan 0.000 0.444 35 R N 1.008 121.557 120.500 0.082 0.000 2.081 35 R HA -0.027 4.313 4.340 0.000 0.000 0.235 35 R C 2.616 178.984 176.300 0.113 0.000 1.131 35 R CA 1.184 57.346 56.100 0.103 0.000 0.960 35 R CB -0.183 30.184 30.300 0.111 0.000 0.856 35 R HN 0.410 nan 8.270 nan 0.000 0.436 36 K N 0.524 120.988 120.400 0.106 0.000 2.026 36 K HA -0.116 4.204 4.320 0.000 0.000 0.208 36 K C 2.318 178.984 176.600 0.110 0.000 1.048 36 K CA 1.854 58.208 56.287 0.112 0.000 0.929 36 K CB -0.210 32.356 32.500 0.109 0.000 0.713 36 K HN 0.199 nan 8.250 nan 0.000 0.439 37 S N 1.266 117.020 115.700 0.090 0.000 2.419 37 S HA -0.122 4.348 4.470 0.000 0.000 0.235 37 S C 2.000 176.625 174.600 0.041 0.000 1.019 37 S CA 0.961 59.198 58.200 0.061 0.000 0.982 37 S CB -0.430 62.790 63.200 0.034 0.000 0.789 37 S HN 0.193 nan 8.310 nan 0.000 0.490 38 L N 0.287 121.544 121.223 0.057 0.000 2.127 38 L HA 0.219 4.559 4.340 0.000 0.000 0.203 38 L C 2.501 179.426 176.870 0.091 0.000 1.080 38 L CA 0.857 55.723 54.840 0.044 0.000 0.768 38 L CB -0.353 41.755 42.059 0.082 0.000 0.924 38 L HN 0.294 nan 8.230 nan 0.000 0.444 39 I N -0.107 120.555 120.570 0.154 0.000 2.493 39 I HA -0.206 3.964 4.170 0.000 0.000 0.254 39 I C 2.688 178.901 176.117 0.161 0.000 1.160 39 I CA 0.845 62.275 61.300 0.216 0.000 1.445 39 I CB -0.355 37.784 38.000 0.231 0.000 1.086 39 I HN 0.177 nan 8.210 nan 0.000 0.433 40 A N 1.060 123.941 122.820 0.102 0.000 1.898 40 A HA -0.060 4.260 4.320 0.000 0.000 0.216 40 A C 2.450 180.060 177.584 0.044 0.000 1.181 40 A CA 1.663 53.745 52.037 0.074 0.000 0.620 40 A CB -1.259 17.795 19.000 0.090 0.000 0.819 40 A HN 0.422 nan 8.150 nan 0.000 0.442 41 G N -1.126 107.671 108.800 -0.005 0.000 2.421 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 41 G C 1.537 176.392 174.900 -0.075 0.000 1.171 41 G CA 1.139 46.193 45.100 -0.078 0.000 0.775 41 G HN 0.630 nan 8.290 nan 0.000 0.543 42 H N -0.197 118.900 119.070 0.045 0.000 2.321 42 H HA -0.007 4.549 4.556 0.000 0.000 0.300 42 H C 2.821 178.174 175.328 0.042 0.000 1.087 42 H CA 1.386 57.459 56.048 0.042 0.000 1.319 42 H CB -0.193 29.599 29.762 0.050 0.000 1.379 42 H HN 0.179 nan 8.280 nan 0.000 0.501 43 M N 0.253 119.955 119.600 0.169 0.000 2.080 43 M HA -0.130 4.350 4.480 0.000 0.000 0.260 43 M C 2.348 178.688 176.300 0.068 0.000 1.068 43 M CA 1.241 56.606 55.300 0.107 0.000 1.109 43 M CB -1.307 31.339 32.600 0.076 0.000 1.342 43 M HN 0.172 nan 8.290 nan 0.000 0.405 44 T N 0.479 115.062 114.554 0.049 0.000 2.665 44 T HA -0.168 4.182 4.350 0.000 0.000 0.268 44 T C 1.800 176.518 174.700 0.031 0.000 1.035 44 T CA 1.388 63.506 62.100 0.029 0.000 1.151 44 T CB -0.194 68.682 68.868 0.012 0.000 0.862 44 T HN 0.356 nan 8.240 nan 0.000 0.438 45 E N 0.681 120.903 120.200 0.038 0.000 2.058 45 E HA -0.096 4.254 4.350 0.000 0.000 0.194 45 E C 2.322 178.951 176.600 0.049 0.000 0.997 45 E CA 0.977 57.402 56.400 0.043 0.000 0.801 45 E CB -0.421 29.318 29.700 0.064 0.000 0.746 45 E HN 0.515 nan 8.360 nan 0.000 0.450 46 I N 0.859 121.468 120.570 0.065 0.000 2.069 46 I HA -0.350 3.821 4.170 0.000 0.000 0.237 46 I C 2.765 178.905 176.117 0.039 0.000 1.053 46 I CA 1.357 62.689 61.300 0.054 0.000 1.311 46 I CB -0.387 37.651 38.000 0.063 0.000 1.030 46 I HN 0.116 nan 8.210 nan 0.000 0.398 47 M N -0.225 119.397 119.600 0.036 0.000 2.192 47 M HA -0.306 4.174 4.480 0.000 0.000 0.259 47 M C 2.291 178.604 176.300 0.021 0.000 1.071 47 M CA 1.901 57.216 55.300 0.026 0.000 1.082 47 M CB -0.464 32.149 32.600 0.021 0.000 1.373 47 M HN 0.334 nan 8.290 nan 0.000 0.408 48 Q N -0.134 119.679 119.800 0.022 0.000 2.230 48 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 48 Q C 1.865 177.875 176.000 0.018 0.000 0.963 48 Q CA 0.880 56.693 55.803 0.017 0.000 0.866 48 Q CB -0.051 28.696 28.738 0.015 0.000 0.931 48 Q HN 0.544 nan 8.270 nan 0.000 0.452 49 L N 0.268 121.504 121.223 0.022 0.000 2.551 49 L HA -0.072 4.268 4.340 0.000 0.000 0.228 49 L C 1.459 178.340 176.870 0.018 0.000 1.153 49 L CA 0.538 55.391 54.840 0.021 0.000 0.851 49 L CB 0.124 42.198 42.059 0.025 0.000 0.959 49 L HN 0.212 nan 8.230 nan 0.000 0.451 50 L N -0.905 120.329 121.223 0.019 0.000 2.766 50 L HA 0.205 4.545 4.340 0.000 0.000 0.242 50 L C 0.230 177.108 176.870 0.014 0.000 1.136 50 L CA -0.147 54.703 54.840 0.017 0.000 0.933 50 L CB 0.141 42.212 42.059 0.019 0.000 1.241 50 L HN 0.261 nan 8.230 nan 0.000 0.522 51 N N 0.644 119.352 118.700 0.013 0.000 2.780 51 N HA -0.156 4.584 4.740 0.000 0.000 0.248 51 N C -0.464 175.052 175.510 0.009 0.000 1.102 51 N CA 0.660 53.716 53.050 0.010 0.000 0.697 51 N CB -1.621 36.871 38.487 0.009 0.000 1.028 51 N HN 0.285 nan 8.380 nan 0.000 0.554 52 L N 0.883 122.112 121.223 0.010 0.000 2.260 52 L HA 0.210 4.550 4.340 0.000 0.000 0.289 52 L C 0.834 177.708 176.870 0.007 0.000 1.057 52 L CA -0.594 54.251 54.840 0.008 0.000 0.811 52 L CB 0.911 42.975 42.059 0.009 0.000 1.184 52 L HN -0.051 nan 8.230 nan 0.000 0.429 53 D N 3.632 124.035 120.400 0.005 0.000 2.479 53 D HA 0.016 4.656 4.640 0.000 0.000 0.253 53 D C 1.187 177.488 176.300 0.003 0.000 1.278 53 D CA 0.186 54.189 54.000 0.004 0.000 1.145 53 D CB 0.381 41.182 40.800 0.002 0.000 1.118 53 D HN 0.434 nan 8.370 nan 0.000 0.513 54 L N 2.458 123.683 121.223 0.004 0.000 2.187 54 L HA -0.194 4.146 4.340 0.000 0.000 0.213 54 L C 2.498 179.369 176.870 0.001 0.000 1.100 54 L CA 0.998 55.840 54.840 0.003 0.000 0.765 54 L CB -0.467 41.594 42.059 0.005 0.000 0.904 54 L HN 0.447 nan 8.230 nan 0.000 0.437 55 A N 0.011 122.831 122.820 0.001 0.000 1.958 55 A HA -0.277 4.043 4.320 0.000 0.000 0.221 55 A C 1.105 178.688 177.584 -0.001 0.000 1.178 55 A CA 1.511 53.547 52.037 -0.001 0.000 0.642 55 A CB -0.818 18.181 19.000 -0.001 0.000 0.816 55 A HN 0.497 nan 8.150 nan 0.000 0.453 56 D N -0.486 119.914 120.400 -0.000 0.000 2.406 56 D HA 0.001 4.641 4.640 0.000 0.000 0.234 56 D C 1.175 177.475 176.300 -0.001 0.000 1.196 56 D CA 0.681 54.680 54.000 -0.001 0.000 0.881 56 D CB 0.498 41.298 40.800 -0.001 0.000 1.205 56 D HN 0.439 nan 8.370 nan 0.000 0.453 57 D N 1.321 121.719 120.400 -0.002 0.000 2.091 57 D HA -0.186 4.454 4.640 0.000 0.000 0.199 57 D C 1.752 178.051 176.300 -0.001 0.000 0.980 57 D CA 0.997 54.996 54.000 -0.002 0.000 0.831 57 D CB -0.887 39.911 40.800 -0.003 0.000 0.987 57 D HN 0.347 nan 8.370 nan 0.000 0.460 58 S N 0.778 116.477 115.700 -0.002 0.000 2.414 58 S HA -0.179 4.291 4.470 0.000 0.000 0.225 58 S C 2.350 176.948 174.600 -0.003 0.000 1.041 58 S CA 1.657 59.855 58.200 -0.004 0.000 1.114 58 S CB -0.735 62.462 63.200 -0.005 0.000 1.064 58 S HN 0.354 nan 8.310 nan 0.000 0.420 59 L N 1.122 122.344 121.223 -0.003 0.000 2.129 59 L HA -0.180 4.160 4.340 0.000 0.000 0.212 59 L C 2.720 179.591 176.870 0.002 0.000 1.087 59 L CA 1.652 56.491 54.840 -0.002 0.000 0.757 59 L CB -0.593 41.466 42.059 -0.001 0.000 0.896 59 L HN 0.518 nan 8.230 nan 0.000 0.434 60 M N -0.297 119.305 119.600 0.003 0.000 2.128 60 M HA -0.280 4.200 4.480 0.000 0.000 0.253 60 M C 1.312 177.622 176.300 0.016 0.000 1.079 60 M CA 1.839 57.142 55.300 0.006 0.000 1.082 60 M CB 0.009 32.610 32.600 0.002 0.000 1.335 60 M HN 0.167 nan 8.290 nan 0.000 0.401 61 E N -0.933 119.280 120.200 0.021 0.000 2.451 61 E HA 0.097 4.447 4.350 0.000 0.000 0.194 61 E C 1.369 177.993 176.600 0.039 0.000 1.027 61 E CA 0.216 56.645 56.400 0.050 0.000 0.914 61 E CB 0.140 29.875 29.700 0.058 0.000 1.054 61 E HN 0.476 nan 8.360 nan 0.000 0.461 62 T N 0.956 115.515 114.554 0.009 0.000 2.851 62 T HA -0.031 4.319 4.350 0.000 0.000 0.262 62 T C -0.922 173.760 174.700 -0.031 0.000 1.043 62 T CA 0.686 62.772 62.100 -0.024 0.000 1.140 62 T CB -0.649 68.204 68.868 -0.025 0.000 0.872 62 T HN 0.136 nan 8.240 nan 0.000 0.446 63 P HA -0.145 nan 4.420 nan 0.000 0.215 63 P C 1.232 178.542 177.300 0.016 0.000 1.157 63 P CA 1.233 64.339 63.100 0.011 0.000 0.868 63 P CB -0.067 31.654 31.700 0.035 0.000 0.788 64 H N -0.310 118.737 119.070 -0.038 0.000 2.421 64 H HA -0.036 4.520 4.556 0.000 0.000 0.298 64 H C 1.971 177.264 175.328 -0.058 0.000 1.087 64 H CA 1.604 57.630 56.048 -0.037 0.000 1.330 64 H CB -0.227 29.518 29.762 -0.028 0.000 1.388 64 H HN -0.063 nan 8.280 nan 0.000 0.526 65 R N -0.268 120.088 120.500 -0.239 0.000 2.055 65 R HA -0.015 4.325 4.340 0.000 0.000 0.228 65 R C 2.561 178.673 176.300 -0.314 0.000 1.143 65 R CA 1.540 57.458 56.100 -0.303 0.000 0.945 65 R CB -0.281 29.914 30.300 -0.175 0.000 0.841 65 R HN 0.336 nan 8.270 nan 0.000 0.429 66 I N 1.020 121.411 120.570 -0.298 0.000 2.248 66 I HA -0.319 3.851 4.170 0.000 0.000 0.248 66 I C 2.603 178.374 176.117 -0.576 0.000 1.107 66 I CA 1.304 62.308 61.300 -0.494 0.000 1.373 66 I CB -0.509 37.236 38.000 -0.426 0.000 1.055 66 I HN 0.252 nan 8.210 nan 0.000 0.418 67 A N 0.879 123.526 122.820 -0.288 0.000 1.845 67 A HA -0.242 4.078 4.320 0.000 0.000 0.215 67 A C 2.417 179.935 177.584 -0.110 0.000 1.195 67 A CA 1.692 53.661 52.037 -0.113 0.000 0.616 67 A CB -0.555 18.436 19.000 -0.015 0.000 0.832 67 A HN 0.254 nan 8.150 nan 0.000 0.443 68 K N -0.469 119.802 120.400 -0.214 0.000 2.280 68 K HA -0.091 4.229 4.320 0.000 0.000 0.202 68 K C 1.869 178.379 176.600 -0.150 0.000 1.047 68 K CA 1.557 57.735 56.287 -0.181 0.000 0.942 68 K CB -0.260 32.053 32.500 -0.312 0.000 0.739 68 K HN 0.606 nan 8.250 nan 0.000 0.457 69 M N -0.398 119.067 119.600 -0.225 0.000 2.349 69 M HA -0.121 4.359 4.480 0.000 0.000 0.266 69 M C 0.979 177.190 176.300 -0.147 0.000 1.076 69 M CA 1.129 56.294 55.300 -0.226 0.000 1.126 69 M CB 0.075 32.485 32.600 -0.317 0.000 1.392 69 M HN -0.004 nan 8.290 nan 0.000 0.440 70 Y N -0.391 119.821 120.300 -0.146 0.000 2.269 70 Y HA -0.011 4.539 4.550 0.000 0.000 0.294 70 Y C 2.382 178.339 175.900 0.095 0.000 1.120 70 Y CA 0.734 58.783 58.100 -0.084 0.000 1.159 70 Y CB -1.043 37.548 38.460 0.218 0.000 1.024 70 Y HN -0.006 nan 8.280 nan 0.000 0.532 71 V N 0.093 120.148 119.914 0.235 0.000 2.273 71 V HA -0.177 3.943 4.120 0.000 0.000 0.242 71 V C 1.690 177.838 176.094 0.091 0.000 1.035 71 V CA 2.098 64.499 62.300 0.168 0.000 1.013 71 V CB -0.446 31.454 31.823 0.127 0.000 0.652 71 V HN 0.254 nan 8.190 nan 0.000 0.452 72 D N -0.778 119.643 120.400 0.035 0.000 2.305 72 D HA -0.005 4.635 4.640 0.000 0.000 0.206 72 D C 1.668 177.953 176.300 -0.024 0.000 0.974 72 D CA 0.611 54.614 54.000 0.006 0.000 0.871 72 D CB 0.459 41.252 40.800 -0.011 0.000 0.947 72 D HN 0.617 nan 8.370 nan 0.000 0.516 73 E N 0.765 120.929 120.200 -0.059 0.000 2.587 73 E HA 0.124 4.474 4.350 0.000 0.000 0.260 73 E C 2.270 178.784 176.600 -0.142 0.000 0.928 73 E CA -0.279 56.061 56.400 -0.101 0.000 1.084 73 E CB -0.121 29.501 29.700 -0.129 0.000 2.100 73 E HN 0.072 nan 8.360 nan 0.000 0.551 74 I N -0.764 119.652 120.570 -0.257 0.000 2.657 74 I HA -0.121 4.050 4.170 0.000 0.000 0.261 74 I C 0.960 176.907 176.117 -0.283 0.000 1.212 74 I CA 1.365 62.458 61.300 -0.346 0.000 1.453 74 I CB -0.109 37.586 38.000 -0.509 0.000 1.092 74 I HN -0.018 nan 8.210 nan 0.000 0.452 75 F N 1.554 121.454 119.950 -0.084 0.000 2.654 75 F HA 0.256 4.783 4.527 0.000 0.000 0.303 75 F C 2.404 178.123 175.800 -0.136 0.000 1.099 75 F CA -0.368 57.549 58.000 -0.138 0.000 1.270 75 F CB -0.708 38.218 39.000 -0.123 0.000 1.024 75 F HN 0.149 nan 8.300 nan 0.000 0.548 76 S N -0.621 115.092 115.700 0.021 0.000 2.465 76 S HA -0.140 4.330 4.470 0.000 0.000 0.241 76 S C 2.278 176.811 174.600 -0.111 0.000 1.000 76 S CA 1.205 59.394 58.200 -0.018 0.000 0.964 76 S CB -0.912 62.274 63.200 -0.023 0.000 0.763 76 S HN 0.383 nan 8.310 nan 0.000 0.512 77 G N 1.158 109.791 108.800 -0.279 0.000 2.598 77 G HA2 0.140 4.100 3.960 0.000 0.000 0.215 77 G HA3 0.140 4.100 3.960 0.000 0.000 0.215 77 G C 1.188 175.681 174.900 -0.680 0.000 1.131 77 G CA 0.204 44.834 45.100 -0.783 0.000 0.785 77 G HN 0.551 nan 8.290 nan 0.000 0.539 78 L N -0.076 120.986 121.223 -0.269 0.000 2.465 78 L HA 0.127 4.467 4.340 0.000 0.000 0.224 78 L C 0.421 177.283 176.870 -0.015 0.000 1.145 78 L CA 0.261 55.019 54.840 -0.135 0.000 0.834 78 L CB 0.094 42.112 42.059 -0.069 0.000 0.944 78 L HN 0.073 nan 8.230 nan 0.000 0.451 79 D N -1.645 118.764 120.400 0.015 0.000 2.391 79 D HA 0.088 4.728 4.640 0.000 0.000 0.245 79 D C 0.137 176.580 176.300 0.238 0.000 1.069 79 D CA -0.555 53.528 54.000 0.138 0.000 0.831 79 D CB 1.304 42.167 40.800 0.106 0.000 1.204 79 D HN -0.073 nan 8.370 nan 0.000 0.503 80 Y N 1.900 122.300 120.300 0.166 0.000 2.632 80 Y HA 0.094 4.644 4.550 0.000 0.000 0.301 80 Y C 2.179 178.131 175.900 0.087 0.000 1.172 80 Y CA 0.515 58.713 58.100 0.163 0.000 1.328 80 Y CB -0.079 38.361 38.460 -0.032 0.000 1.016 80 Y HN 0.570 nan 8.280 nan 0.000 0.529 81 A N -0.088 122.853 122.820 0.202 0.000 2.121 81 A HA -0.130 4.190 4.320 0.000 0.000 0.218 81 A C 1.770 179.419 177.584 0.108 0.000 1.154 81 A CA 1.330 53.440 52.037 0.123 0.000 0.679 81 A CB -0.288 18.767 19.000 0.092 0.000 0.795 81 A HN 0.383 nan 8.150 nan 0.000 0.458 82 N N -1.383 117.405 118.700 0.146 0.000 2.236 82 N HA 0.105 4.845 4.740 0.000 0.000 0.196 82 N C -0.332 175.180 175.510 0.002 0.000 1.114 82 N CA -0.225 52.894 53.050 0.116 0.000 0.859 82 N CB 0.082 38.674 38.487 0.174 0.000 0.982 82 N HN 0.436 nan 8.380 nan 0.000 0.493 83 F N 4.833 124.574 119.950 -0.349 0.000 2.608 83 F HA 0.066 4.593 4.527 0.000 0.000 0.380 83 F C -1.499 174.064 175.800 -0.395 0.000 1.083 83 F CA -1.688 55.828 58.000 -0.808 0.000 1.266 83 F CB 0.366 39.007 39.000 -0.599 0.000 1.076 83 F HN 0.009 nan 8.300 nan 0.000 0.574 84 P HA -0.042 nan 4.420 nan 0.000 0.265 84 P C -1.245 175.908 177.300 -0.246 0.000 1.193 84 P CA -0.110 62.728 63.100 -0.436 0.000 0.765 84 P CB 0.389 31.797 31.700 -0.487 0.000 0.823 85 K N 3.582 123.916 120.400 -0.110 0.000 2.079 85 K HA 0.138 4.458 4.320 0.000 0.000 0.255 85 K C 0.483 177.060 176.600 -0.039 0.000 1.114 85 K CA -0.297 55.970 56.287 -0.034 0.000 1.056 85 K CB -0.325 32.162 32.500 -0.021 0.000 1.176 85 K HN 0.380 nan 8.250 nan 0.000 0.353 86 I N 3.068 123.628 120.570 -0.016 0.000 2.683 86 I HA -0.051 4.119 4.170 0.000 0.000 0.286 86 I C 1.090 177.211 176.117 0.006 0.000 1.175 86 I CA 0.635 61.928 61.300 -0.011 0.000 1.429 86 I CB 0.138 38.164 38.000 0.043 0.000 1.371 86 I HN 0.529 nan 8.210 nan 0.000 0.569 87 T N 6.035 120.587 114.554 -0.003 0.000 2.881 87 T HA 0.783 5.133 4.350 0.000 0.000 0.290 87 T C -0.688 174.018 174.700 0.011 0.000 1.000 87 T CA -0.823 61.281 62.100 0.007 0.000 0.978 87 T CB 1.549 70.419 68.868 0.004 0.000 0.997 87 T HN 0.339 nan 8.240 nan 0.000 0.443 88 L N 3.495 124.730 121.223 0.020 0.000 2.323 88 L HA 0.786 5.126 4.340 0.000 0.000 0.265 88 L C -0.444 176.445 176.870 0.032 0.000 1.012 88 L CA -1.639 53.218 54.840 0.029 0.000 0.820 88 L CB 2.145 44.223 42.059 0.031 0.000 1.334 88 L HN 0.830 nan 8.230 nan 0.000 0.427 89 I N -2.084 118.511 120.570 0.042 0.000 2.499 89 I HA 0.455 4.625 4.170 0.000 0.000 0.288 89 I C -0.249 175.894 176.117 0.043 0.000 1.048 89 I CA -0.647 60.676 61.300 0.038 0.000 1.062 89 I CB 1.981 40.003 38.000 0.037 0.000 1.238 89 I HN 0.645 nan 8.210 nan 0.000 0.426 90 E N 3.864 124.085 120.200 0.035 0.000 2.653 90 E HA -0.201 4.149 4.350 0.000 0.000 0.264 90 E C 0.024 176.647 176.600 0.038 0.000 0.949 90 E CA 0.319 56.739 56.400 0.035 0.000 0.953 90 E CB 0.461 30.177 29.700 0.026 0.000 0.925 90 E HN 0.704 nan 8.360 nan 0.000 0.475 91 N N 3.622 122.347 118.700 0.041 0.000 3.111 91 N HA -0.008 4.732 4.740 0.000 0.000 0.302 91 N C 0.222 175.747 175.510 0.025 0.000 1.317 91 N CA 0.222 53.295 53.050 0.039 0.000 1.151 91 N CB 0.114 38.629 38.487 0.046 0.000 1.456 91 N HN 0.356 nan 8.380 nan 0.000 0.547 92 K N -0.095 120.319 120.400 0.022 0.000 2.211 92 K HA -0.117 4.203 4.320 0.000 0.000 0.204 92 K C 1.078 177.685 176.600 0.012 0.000 1.047 92 K CA 1.270 57.566 56.287 0.016 0.000 0.935 92 K CB 0.015 32.524 32.500 0.015 0.000 0.728 92 K HN 0.386 nan 8.250 nan 0.000 0.452 93 M N 0.684 120.292 119.600 0.013 0.000 2.630 93 M HA 0.001 4.481 4.480 0.000 0.000 0.254 93 M C -0.262 176.040 176.300 0.004 0.000 1.092 93 M CA 0.677 55.982 55.300 0.008 0.000 1.087 93 M CB -0.284 32.321 32.600 0.008 0.000 1.453 93 M HN -0.149 nan 8.290 nan 0.000 0.509 94 K N 0.469 120.873 120.400 0.007 0.000 3.730 94 K HA -0.123 4.197 4.320 0.000 0.000 0.276 94 K C -1.102 175.495 176.600 -0.005 0.000 0.904 94 K CA 0.085 56.374 56.287 0.003 0.000 0.741 94 K CB -1.848 30.653 32.500 0.002 0.000 1.542 94 K HN 0.167 nan 8.250 nan 0.000 0.446 95 V N 2.427 122.335 119.914 -0.009 0.000 2.381 95 V HA -0.005 4.115 4.120 0.000 0.000 0.257 95 V C 1.341 177.413 176.094 -0.037 0.000 1.057 95 V CA 0.431 62.715 62.300 -0.027 0.000 1.013 95 V CB 0.584 32.382 31.823 -0.041 0.000 1.069 95 V HN 0.554 nan 8.190 nan 0.000 0.484 96 D N 2.179 122.559 120.400 -0.034 0.000 2.342 96 D HA 0.065 4.705 4.640 0.000 0.000 0.221 96 D C 0.319 176.586 176.300 -0.055 0.000 1.101 96 D CA -0.196 53.779 54.000 -0.040 0.000 0.837 96 D CB 0.816 41.597 40.800 -0.031 0.000 0.938 96 D HN 0.423 nan 8.370 nan 0.000 0.508 97 E N 0.766 120.930 120.200 -0.059 0.000 2.249 97 E HA 0.336 4.686 4.350 0.000 0.000 0.263 97 E C 0.419 176.974 176.600 -0.075 0.000 0.950 97 E CA -0.875 55.492 56.400 -0.055 0.000 0.827 97 E CB 2.010 31.690 29.700 -0.032 0.000 1.220 97 E HN 0.261 nan 8.360 nan 0.000 0.411 98 M N -0.656 118.926 119.600 -0.030 0.000 2.242 98 M HA 0.386 4.866 4.480 0.000 0.000 0.344 98 M C -0.532 175.752 176.300 -0.026 0.000 1.140 98 M CA -0.474 54.834 55.300 0.014 0.000 1.160 98 M CB 0.491 33.218 32.600 0.212 0.000 1.491 98 M HN -0.069 nan 8.290 nan 0.000 0.459 99 V N 3.135 122.978 119.914 -0.119 0.000 2.350 99 V HA 0.365 4.485 4.120 0.000 0.000 0.285 99 V C -0.226 175.904 176.094 0.061 0.000 1.014 99 V CA -0.450 61.792 62.300 -0.096 0.000 0.831 99 V CB 1.403 33.050 31.823 -0.294 0.000 1.000 99 V HN 1.030 nan 8.190 nan 0.000 0.433 100 T N 4.361 118.982 114.554 0.112 0.000 2.824 100 T HA 0.583 4.933 4.350 0.000 0.000 0.280 100 T C -0.251 174.532 174.700 0.138 0.000 0.995 100 T CA -0.446 61.753 62.100 0.164 0.000 1.009 100 T CB 1.839 70.816 68.868 0.182 0.000 0.955 100 T HN 0.295 nan 8.240 nan 0.000 0.452 101 V N 5.191 125.196 119.914 0.151 0.000 2.305 101 V HA 0.366 4.486 4.120 0.000 0.000 0.275 101 V C 0.496 176.654 176.094 0.107 0.000 1.020 101 V CA -1.008 61.361 62.300 0.115 0.000 0.811 101 V CB 0.474 32.364 31.823 0.112 0.000 1.031 101 V HN 0.794 nan 8.190 nan 0.000 0.439 102 R N 2.290 122.846 120.500 0.093 0.000 2.543 102 R HA 0.352 4.692 4.340 0.000 0.000 0.268 102 R C -0.456 175.882 176.300 0.064 0.000 1.067 102 R CA -0.374 55.780 56.100 0.090 0.000 1.142 102 R CB 0.494 30.872 30.300 0.130 0.000 1.110 102 R HN 0.582 nan 8.270 nan 0.000 0.549 103 D N 0.520 120.952 120.400 0.053 0.000 2.686 103 D HA -0.172 4.468 4.640 0.000 0.000 0.235 103 D C -0.280 176.033 176.300 0.020 0.000 1.160 103 D CA 0.919 54.935 54.000 0.027 0.000 0.645 103 D CB -1.140 39.670 40.800 0.018 0.000 1.039 103 D HN 0.511 nan 8.370 nan 0.000 0.423 104 I N 0.688 121.276 120.570 0.030 0.000 2.471 104 I HA -0.029 4.141 4.170 0.000 0.000 0.286 104 I C 1.275 177.403 176.117 0.018 0.000 1.079 104 I CA 0.215 61.531 61.300 0.027 0.000 1.398 104 I CB 0.730 38.754 38.000 0.039 0.000 1.403 104 I HN -0.177 nan 8.210 nan 0.000 0.530 105 T N 7.878 122.437 114.554 0.009 0.000 2.888 105 T HA 0.277 4.627 4.350 0.000 0.000 0.301 105 T C -0.273 174.432 174.700 0.008 0.000 1.001 105 T CA 0.108 62.210 62.100 0.003 0.000 1.147 105 T CB 0.268 69.133 68.868 -0.005 0.000 0.931 105 T HN 0.325 nan 8.240 nan 0.000 0.541 106 L N 4.342 125.572 121.223 0.011 0.000 2.410 106 L HA 0.668 5.008 4.340 0.000 0.000 0.270 106 L C -0.418 176.455 176.870 0.005 0.000 0.983 106 L CA -0.552 54.296 54.840 0.014 0.000 0.822 106 L CB 1.936 44.012 42.059 0.028 0.000 1.285 106 L HN 0.744 nan 8.230 nan 0.000 0.409 107 T N 0.433 114.982 114.554 -0.009 0.000 2.906 107 T HA 0.593 4.943 4.350 0.000 0.000 0.302 107 T C -0.588 174.090 174.700 -0.036 0.000 1.002 107 T CA -0.555 61.531 62.100 -0.023 0.000 0.988 107 T CB 1.577 70.421 68.868 -0.039 0.000 0.972 107 T HN 0.501 nan 8.240 nan 0.000 0.447 108 S N 1.830 117.508 115.700 -0.037 0.000 2.811 108 S HA 0.885 5.355 4.470 0.000 0.000 0.311 108 S C -1.032 173.531 174.600 -0.062 0.000 1.152 108 S CA -0.570 57.600 58.200 -0.051 0.000 0.864 108 S CB 1.838 65.009 63.200 -0.048 0.000 1.226 108 S HN 0.848 nan 8.310 nan 0.000 0.541 109 T N 1.491 116.007 114.554 -0.063 0.000 3.011 109 T HA 0.395 4.745 4.350 0.000 0.000 0.303 109 T C -0.122 174.531 174.700 -0.079 0.000 0.997 109 T CA -0.574 61.491 62.100 -0.058 0.000 1.007 109 T CB 0.147 68.994 68.868 -0.035 0.000 1.017 109 T HN 0.968 nan 8.240 nan 0.000 0.443 110 C N 2.812 122.079 119.300 -0.055 0.000 2.657 110 C HA 0.391 4.851 4.460 0.000 0.000 0.404 110 C C 1.786 176.793 174.990 0.028 0.000 1.291 110 C CA -0.381 58.620 59.018 -0.028 0.000 2.218 110 C CB -0.182 27.580 27.740 0.037 0.000 2.687 110 C HN 1.059 nan 8.230 nan 0.000 0.634 111 E N 1.855 122.075 120.200 0.034 0.000 2.385 111 E HA -0.065 4.285 4.350 0.000 0.000 0.194 111 E C 1.764 178.473 176.600 0.182 0.000 1.013 111 E CA 1.055 57.517 56.400 0.104 0.000 0.866 111 E CB -0.213 29.508 29.700 0.035 0.000 0.832 111 E HN 0.872 nan 8.360 nan 0.000 0.500 112 S N 0.846 116.598 115.700 0.087 0.000 2.399 112 S HA -0.163 4.307 4.470 0.000 0.000 0.231 112 S C 1.403 175.798 174.600 -0.342 0.000 1.022 112 S CA 1.016 59.155 58.200 -0.101 0.000 0.983 112 S CB -0.427 62.743 63.200 -0.050 0.000 0.803 112 S HN 0.442 nan 8.310 nan 0.000 0.480 113 H N -1.638 117.549 119.070 0.195 0.000 3.540 113 H HA 0.276 4.832 4.556 0.000 0.000 0.259 113 H C -0.625 174.895 175.328 0.321 0.000 1.197 113 H CA -0.308 55.851 56.048 0.186 0.000 1.136 113 H CB 0.345 30.190 29.762 0.139 0.000 1.605 113 H HN 0.270 nan 8.280 nan 0.000 0.657 114 F N 1.169 121.197 119.950 0.130 0.000 3.074 114 F HA -0.215 4.312 4.527 0.000 0.000 0.287 114 F C -0.221 175.669 175.800 0.150 0.000 0.932 114 F CA 0.167 58.252 58.000 0.141 0.000 0.995 114 F CB -1.948 37.124 39.000 0.121 0.000 0.966 114 F HN -0.122 nan 8.300 nan 0.000 0.721 115 V N -0.312 119.750 119.914 0.247 0.000 2.715 115 V HA 0.397 4.517 4.120 0.000 0.000 0.310 115 V C 0.736 176.874 176.094 0.074 0.000 1.054 115 V CA -1.013 61.378 62.300 0.152 0.000 0.928 115 V CB 2.156 34.083 31.823 0.173 0.000 1.007 115 V HN 0.210 nan 8.190 nan 0.000 0.437 116 T N 5.542 120.093 114.554 -0.006 0.000 2.777 116 T HA 0.055 4.405 4.350 0.000 0.000 0.273 116 T C -0.098 174.658 174.700 0.092 0.000 1.016 116 T CA 0.985 63.054 62.100 -0.051 0.000 1.156 116 T CB -0.373 68.331 68.868 -0.274 0.000 1.019 116 T HN 0.372 nan 8.240 nan 0.000 0.503 117 I N 3.211 123.801 120.570 0.034 0.000 2.420 117 I HA 0.225 4.395 4.170 0.000 0.000 0.282 117 I C -0.184 175.975 176.117 0.070 0.000 1.019 117 I CA -0.664 60.651 61.300 0.024 0.000 1.130 117 I CB 1.550 39.462 38.000 -0.146 0.000 1.262 117 I HN 0.553 nan 8.210 nan 0.000 0.454 118 D N 5.231 125.730 120.400 0.164 0.000 2.373 118 D HA 0.600 5.240 4.640 0.000 0.000 0.227 118 D C -0.016 176.339 176.300 0.091 0.000 1.091 118 D CA 0.044 54.120 54.000 0.127 0.000 0.840 118 D CB 1.230 42.152 40.800 0.202 0.000 1.060 118 D HN 0.632 nan 8.370 nan 0.000 0.502 119 G N 2.095 110.929 108.800 0.057 0.000 2.818 119 G HA2 0.622 4.583 3.960 0.000 0.000 0.286 119 G HA3 0.622 4.583 3.960 0.000 0.000 0.286 119 G C -1.235 173.683 174.900 0.029 0.000 1.364 119 G CA -0.782 44.348 45.100 0.049 0.000 0.938 119 G HN 0.272 nan 8.290 nan 0.000 0.490 120 K N -0.429 119.986 120.400 0.025 0.000 2.541 120 K HA 0.700 5.020 4.320 0.000 0.000 0.250 120 K C -0.372 176.244 176.600 0.026 0.000 0.950 120 K CA -0.232 56.064 56.287 0.016 0.000 0.805 120 K CB 1.833 34.332 32.500 -0.002 0.000 1.166 120 K HN 0.798 nan 8.250 nan 0.000 0.430 121 A N 1.976 124.818 122.820 0.036 0.000 2.306 121 A HA 0.777 5.097 4.320 0.000 0.000 0.330 121 A C -0.733 176.887 177.584 0.060 0.000 1.146 121 A CA -0.436 51.631 52.037 0.050 0.000 0.827 121 A CB 0.991 20.025 19.000 0.057 0.000 1.178 121 A HN 0.562 nan 8.150 nan 0.000 0.490 122 T N 1.329 115.934 114.554 0.085 0.000 2.881 122 T HA 0.526 4.876 4.350 0.000 0.000 0.291 122 T C -0.844 173.977 174.700 0.202 0.000 0.990 122 T CA -0.260 61.911 62.100 0.119 0.000 0.976 122 T CB 1.144 70.047 68.868 0.058 0.000 0.970 122 T HN 0.467 nan 8.240 nan 0.000 0.438 123 V N 2.439 122.458 119.914 0.175 0.000 2.555 123 V HA 0.927 5.047 4.120 0.000 0.000 0.302 123 V C -0.224 175.962 176.094 0.155 0.000 1.038 123 V CA -0.756 61.619 62.300 0.125 0.000 0.887 123 V CB 1.698 33.568 31.823 0.077 0.000 0.991 123 V HN 1.079 nan 8.190 nan 0.000 0.434 124 A N 4.451 127.251 122.820 -0.034 0.000 2.455 124 A HA 0.943 5.263 4.320 0.000 0.000 0.300 124 A C -1.439 176.133 177.584 -0.021 0.000 1.040 124 A CA -0.531 51.491 52.037 -0.026 0.000 0.697 124 A CB 1.652 20.583 19.000 -0.115 0.000 1.265 124 A HN 1.323 nan 8.150 nan 0.000 0.407 125 Y N -0.416 119.943 120.300 0.098 0.000 2.597 125 Y HA 0.805 5.355 4.550 0.000 0.000 0.340 125 Y C -1.424 174.633 175.900 0.262 0.000 1.097 125 Y CA -1.781 56.453 58.100 0.223 0.000 1.037 125 Y CB 1.179 39.699 38.460 0.100 0.000 1.305 125 Y HN 0.458 nan 8.280 nan 0.000 0.463 126 I N 3.354 124.038 120.570 0.190 0.000 2.428 126 I HA 0.373 4.543 4.170 0.000 0.000 0.279 126 I C -2.601 173.527 176.117 0.019 0.000 1.040 126 I CA -2.096 59.181 61.300 -0.038 0.000 1.171 126 I CB 1.231 39.194 38.000 -0.061 0.000 1.312 126 I HN 0.376 nan 8.210 nan 0.000 0.470 127 P HA -0.088 nan 4.420 nan 0.000 0.259 127 P C 0.238 177.590 177.300 0.087 0.000 1.155 127 P CA 0.512 63.679 63.100 0.111 0.000 0.759 127 P CB 0.907 32.617 31.700 0.017 0.000 0.753 128 K N 3.120 123.592 120.400 0.120 0.000 2.311 128 K HA 0.002 4.322 4.320 0.000 0.000 0.206 128 K C 0.741 177.376 176.600 0.058 0.000 1.056 128 K CA 0.574 56.903 56.287 0.070 0.000 1.051 128 K CB -0.055 32.486 32.500 0.069 0.000 1.299 128 K HN 0.285 nan 8.250 nan 0.000 0.461 129 D N 0.231 120.666 120.400 0.059 0.000 2.360 129 D HA 0.059 4.699 4.640 0.000 0.000 0.210 129 D C -0.348 175.987 176.300 0.058 0.000 1.047 129 D CA 0.253 54.282 54.000 0.047 0.000 0.854 129 D CB 0.815 41.637 40.800 0.036 0.000 0.936 129 D HN 0.221 nan 8.370 nan 0.000 0.514 130 S N -0.423 115.327 115.700 0.084 0.000 2.546 130 S HA 0.536 5.006 4.470 0.000 0.000 0.274 130 S C -0.659 174.036 174.600 0.158 0.000 1.121 130 S CA -0.857 57.399 58.200 0.093 0.000 0.887 130 S CB 2.724 65.966 63.200 0.069 0.000 1.094 130 S HN -0.177 nan 8.310 nan 0.000 0.474 131 V N 3.115 123.119 119.914 0.150 0.000 2.357 131 V HA 0.427 4.547 4.120 0.000 0.000 0.284 131 V C 0.073 176.265 176.094 0.164 0.000 1.018 131 V CA -0.691 61.746 62.300 0.229 0.000 0.841 131 V CB 1.144 33.062 31.823 0.158 0.000 0.991 131 V HN 0.951 nan 8.190 nan 0.000 0.437 132 I N 3.774 124.432 120.570 0.147 0.000 2.720 132 I HA 0.502 4.672 4.170 0.000 0.000 0.287 132 I C 1.126 177.282 176.117 0.064 0.000 1.090 132 I CA 0.142 61.459 61.300 0.027 0.000 1.384 132 I CB 1.020 38.944 38.000 -0.127 0.000 1.420 132 I HN 0.706 nan 8.210 nan 0.000 0.575 133 G N 6.455 115.273 108.800 0.030 0.000 2.361 133 G HA2 0.208 4.168 3.960 0.000 0.000 0.260 133 G HA3 0.208 4.168 3.960 0.000 0.000 0.260 133 G C 0.792 175.711 174.900 0.032 0.000 1.261 133 G CA -0.437 44.683 45.100 0.034 0.000 0.897 133 G HN 0.814 nan 8.290 nan 0.000 0.499 134 L N 2.584 123.841 121.223 0.057 0.000 1.997 134 L HA -0.314 4.027 4.340 0.000 0.000 0.227 134 L C 3.313 180.200 176.870 0.027 0.000 1.087 134 L CA 2.316 57.192 54.840 0.059 0.000 0.797 134 L CB -0.784 41.312 42.059 0.061 0.000 0.902 134 L HN 0.734 nan 8.230 nan 0.000 0.441 135 S N -0.439 115.269 115.700 0.013 0.000 2.407 135 S HA -0.241 4.229 4.470 0.000 0.000 0.235 135 S C 1.929 176.515 174.600 -0.023 0.000 1.036 135 S CA 1.373 59.571 58.200 -0.003 0.000 1.013 135 S CB -0.401 62.793 63.200 -0.009 0.000 0.820 135 S HN 0.303 nan 8.310 nan 0.000 0.476 136 K N 1.131 121.511 120.400 -0.032 0.000 2.281 136 K HA 0.128 4.448 4.320 0.000 0.000 0.203 136 K C 1.965 178.523 176.600 -0.071 0.000 1.046 136 K CA 1.030 57.277 56.287 -0.067 0.000 0.938 136 K CB -0.677 31.784 32.500 -0.065 0.000 0.737 136 K HN 0.562 nan 8.250 nan 0.000 0.458 137 I N 1.359 121.907 120.570 -0.037 0.000 2.162 137 I HA -0.270 3.900 4.170 0.000 0.000 0.238 137 I C 1.971 178.084 176.117 -0.006 0.000 1.076 137 I CA 0.929 62.215 61.300 -0.024 0.000 1.353 137 I CB -0.386 37.620 38.000 0.009 0.000 1.063 137 I HN 0.229 nan 8.210 nan 0.000 0.408 138 N N 1.254 119.956 118.700 0.002 0.000 2.060 138 N HA -0.244 4.496 4.740 0.000 0.000 0.195 138 N C 1.865 177.370 175.510 -0.008 0.000 1.028 138 N CA 1.567 54.620 53.050 0.006 0.000 0.861 138 N CB -0.385 38.104 38.487 0.003 0.000 1.029 138 N HN 0.438 nan 8.380 nan 0.000 0.428 139 R N 0.697 121.172 120.500 -0.041 0.000 2.120 139 R HA 0.020 4.360 4.340 0.000 0.000 0.234 139 R C 2.281 178.529 176.300 -0.086 0.000 1.123 139 R CA 0.745 56.801 56.100 -0.072 0.000 0.975 139 R CB -0.349 29.881 30.300 -0.116 0.000 0.866 139 R HN 0.302 nan 8.270 nan 0.000 0.446 140 I N 0.568 121.086 120.570 -0.088 0.000 2.315 140 I HA -0.218 3.952 4.170 0.000 0.000 0.248 140 I C 2.202 178.428 176.117 0.180 0.000 1.117 140 I CA 0.958 62.235 61.300 -0.038 0.000 1.404 140 I CB -0.034 37.962 38.000 -0.007 0.000 1.071 140 I HN -0.047 nan 8.210 nan 0.000 0.419 141 V N 0.169 120.159 119.914 0.126 0.000 2.358 141 V HA -0.256 3.864 4.120 0.000 0.000 0.246 141 V C 2.391 178.557 176.094 0.119 0.000 1.047 141 V CA 1.555 63.945 62.300 0.150 0.000 1.035 141 V CB -0.595 31.279 31.823 0.084 0.000 0.658 141 V HN 0.438 nan 8.190 nan 0.000 0.452 142 Q N -1.157 118.676 119.800 0.054 0.000 2.230 142 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 142 Q C 2.051 178.034 176.000 -0.029 0.000 0.963 142 Q CA 1.322 57.131 55.803 0.010 0.000 0.866 142 Q CB -0.371 28.362 28.738 -0.010 0.000 0.931 142 Q HN 0.695 nan 8.270 nan 0.000 0.452 143 F N 0.310 120.139 119.950 -0.203 0.000 2.102 143 F HA -0.202 4.325 4.527 0.000 0.000 0.298 143 F C 1.572 177.124 175.800 -0.413 0.000 1.105 143 F CA 1.248 59.019 58.000 -0.381 0.000 1.239 143 F CB -0.281 38.337 39.000 -0.637 0.000 0.991 143 F HN -0.065 nan 8.300 nan 0.000 0.474 144 F N 0.317 120.181 119.950 -0.143 0.000 2.367 144 F HA 0.142 4.669 4.527 0.000 0.000 0.298 144 F C 2.500 178.200 175.800 -0.167 0.000 1.094 144 F CA 0.807 58.684 58.000 -0.206 0.000 1.409 144 F CB -1.316 37.688 39.000 0.006 0.000 1.064 144 F HN 0.065 nan 8.300 nan 0.000 0.528 145 A N -0.834 122.000 122.820 0.025 0.000 2.015 145 A HA -0.120 4.200 4.320 0.000 0.000 0.219 145 A C 1.471 179.017 177.584 -0.063 0.000 1.163 145 A CA 0.897 52.932 52.037 -0.003 0.000 0.646 145 A CB -0.462 18.540 19.000 0.003 0.000 0.806 145 A HN 0.171 nan 8.150 nan 0.000 0.448 146 Q N 0.912 120.630 119.800 -0.136 0.000 3.247 146 Q HA 0.300 4.640 4.340 0.000 0.000 0.326 146 Q C -0.595 175.343 176.000 -0.104 0.000 1.402 146 Q CA 0.418 56.144 55.803 -0.129 0.000 0.994 146 Q CB -0.327 28.312 28.738 -0.165 0.000 1.647 146 Q HN 0.585 nan 8.270 nan 0.000 0.523 147 R N 0.061 120.539 120.500 -0.036 0.000 2.692 147 R HA 0.401 4.742 4.340 0.000 0.000 0.269 147 R C -2.890 173.352 176.300 -0.096 0.000 1.030 147 R CA -2.116 53.949 56.100 -0.057 0.000 0.882 147 R CB 1.376 31.598 30.300 -0.130 0.000 1.250 147 R HN -0.030 nan 8.270 nan 0.000 0.465 148 P HA 0.029 nan 4.420 nan 0.000 0.269 148 P C -0.827 176.369 177.300 -0.172 0.000 1.252 148 P CA 0.237 63.100 63.100 -0.395 0.000 0.780 148 P CB 0.671 32.007 31.700 -0.607 0.000 0.829 149 Q N 1.662 121.400 119.800 -0.104 0.000 2.418 149 Q HA 0.622 4.962 4.340 0.000 0.000 0.276 149 Q C -0.831 175.161 176.000 -0.014 0.000 1.081 149 Q CA -0.901 54.873 55.803 -0.048 0.000 0.864 149 Q CB 2.321 31.040 28.738 -0.032 0.000 1.384 149 Q HN 0.066 nan 8.270 nan 0.000 0.467 150 V N 1.738 121.664 119.914 0.020 0.000 2.488 150 V HA 0.115 4.235 4.120 0.000 0.000 0.293 150 V C 1.099 177.244 176.094 0.084 0.000 1.027 150 V CA -0.387 61.954 62.300 0.068 0.000 0.862 150 V CB 1.543 33.397 31.823 0.051 0.000 1.008 150 V HN 0.780 nan 8.190 nan 0.000 0.428 151 Q N 2.675 122.572 119.800 0.161 0.000 2.096 151 Q HA -0.282 4.058 4.340 0.000 0.000 0.208 151 Q C 1.594 177.646 176.000 0.086 0.000 0.993 151 Q CA 2.714 58.610 55.803 0.155 0.000 0.862 151 Q CB 0.248 29.163 28.738 0.296 0.000 0.915 151 Q HN 0.881 nan 8.270 nan 0.000 0.416 152 E N -0.310 119.933 120.200 0.072 0.000 2.209 152 E HA -0.203 4.147 4.350 0.000 0.000 0.196 152 E C 1.814 178.428 176.600 0.022 0.000 0.993 152 E CA 1.263 57.686 56.400 0.038 0.000 0.819 152 E CB -0.127 29.591 29.700 0.030 0.000 0.745 152 E HN 0.276 nan 8.360 nan 0.000 0.477 153 R N 0.139 120.653 120.500 0.024 0.000 2.090 153 R HA -0.007 4.333 4.340 0.000 0.000 0.219 153 R C 2.166 178.459 176.300 -0.011 0.000 1.100 153 R CA 0.476 56.578 56.100 0.004 0.000 0.991 153 R CB -0.226 30.080 30.300 0.010 0.000 0.893 153 R HN 0.218 nan 8.270 nan 0.000 0.443 154 L N 1.374 122.603 121.223 0.011 0.000 2.081 154 L HA -0.144 4.196 4.340 0.000 0.000 0.212 154 L C 1.774 178.637 176.870 -0.012 0.000 1.080 154 L CA 2.105 56.952 54.840 0.011 0.000 0.754 154 L CB -0.603 41.481 42.059 0.042 0.000 0.893 154 L HN 0.183 nan 8.230 nan 0.000 0.433 155 T N -1.068 113.487 114.554 0.001 0.000 2.777 155 T HA -0.143 4.207 4.350 0.000 0.000 0.266 155 T C 1.824 176.499 174.700 -0.042 0.000 1.040 155 T CA 1.241 63.338 62.100 -0.005 0.000 1.141 155 T CB -0.192 68.686 68.868 0.016 0.000 0.868 155 T HN 0.387 nan 8.240 nan 0.000 0.444 156 Q N 1.374 121.146 119.800 -0.047 0.000 2.050 156 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 156 Q C 2.488 178.415 176.000 -0.121 0.000 0.980 156 Q CA 1.467 57.232 55.803 -0.064 0.000 0.840 156 Q CB -0.429 28.280 28.738 -0.047 0.000 0.898 156 Q HN 0.671 nan 8.270 nan 0.000 0.424 157 Q N -0.060 119.629 119.800 -0.185 0.000 2.061 157 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 157 Q C 2.144 177.862 176.000 -0.471 0.000 0.984 157 Q CA 0.999 56.569 55.803 -0.388 0.000 0.846 157 Q CB -0.139 28.265 28.738 -0.558 0.000 0.902 157 Q HN 0.319 nan 8.270 nan 0.000 0.421 158 I N 0.642 121.028 120.570 -0.305 0.000 2.163 158 I HA -0.244 3.926 4.170 0.000 0.000 0.243 158 I C 2.372 178.432 176.117 -0.096 0.000 1.085 158 I CA 0.970 62.183 61.300 -0.145 0.000 1.347 158 I CB -1.218 36.770 38.000 -0.019 0.000 1.044 158 I HN 0.254 nan 8.210 nan 0.000 0.408 159 L N 1.140 122.306 121.223 -0.094 0.000 1.971 159 L HA -0.216 4.124 4.340 0.000 0.000 0.215 159 L C 2.465 179.301 176.870 -0.056 0.000 1.072 159 L CA 1.960 56.756 54.840 -0.073 0.000 0.758 159 L CB -0.675 41.342 42.059 -0.070 0.000 0.889 159 L HN 0.052 nan 8.230 nan 0.000 0.433 160 I N -0.011 120.517 120.570 -0.070 0.000 2.163 160 I HA -0.299 3.871 4.170 0.000 0.000 0.243 160 I C 2.733 178.843 176.117 -0.012 0.000 1.085 160 I CA 1.538 62.812 61.300 -0.044 0.000 1.347 160 I CB -2.066 35.900 38.000 -0.058 0.000 1.044 160 I HN 0.397 nan 8.210 nan 0.000 0.408 161 A N 1.466 124.273 122.820 -0.021 0.000 1.869 161 A HA -0.218 4.102 4.320 0.000 0.000 0.218 161 A C 2.411 180.065 177.584 0.117 0.000 1.203 161 A CA 1.845 53.952 52.037 0.116 0.000 0.638 161 A CB -1.083 18.039 19.000 0.202 0.000 0.831 161 A HN 0.440 nan 8.150 nan 0.000 0.450 162 L N -1.095 120.158 121.223 0.051 0.000 2.083 162 L HA -0.251 4.089 4.340 0.000 0.000 0.209 162 L C 2.874 179.737 176.870 -0.012 0.000 1.083 162 L CA 1.585 56.422 54.840 -0.005 0.000 0.752 162 L CB -0.711 41.313 42.059 -0.059 0.000 0.899 162 L HN 0.524 nan 8.230 nan 0.000 0.433 163 Q N -0.561 119.242 119.800 0.005 0.000 2.119 163 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 163 Q C 2.109 178.123 176.000 0.023 0.000 0.972 163 Q CA 1.890 57.703 55.803 0.017 0.000 0.847 163 Q CB -0.160 28.588 28.738 0.016 0.000 0.903 163 Q HN 0.467 nan 8.270 nan 0.000 0.433 164 T N 0.828 115.401 114.554 0.032 0.000 2.995 164 T HA 0.013 4.363 4.350 0.000 0.000 0.269 164 T C 1.664 176.390 174.700 0.042 0.000 1.091 164 T CA 0.677 62.798 62.100 0.035 0.000 1.128 164 T CB 0.089 68.983 68.868 0.043 0.000 0.891 164 T HN 0.165 nan 8.240 nan 0.000 0.492 165 L N -0.266 120.987 121.223 0.049 0.000 2.354 165 L HA 0.300 4.640 4.340 0.000 0.000 0.212 165 L C 1.872 178.748 176.870 0.010 0.000 1.091 165 L CA 0.539 55.406 54.840 0.045 0.000 0.828 165 L CB -0.123 41.978 42.059 0.069 0.000 0.973 165 L HN 0.198 nan 8.230 nan 0.000 0.461 166 L N -0.371 120.847 121.223 -0.010 0.000 2.554 166 L HA 0.257 4.597 4.340 0.000 0.000 0.225 166 L C 1.209 178.103 176.870 0.040 0.000 1.104 166 L CA 0.326 55.161 54.840 -0.007 0.000 0.866 166 L CB -0.198 41.825 42.059 -0.060 0.000 1.047 166 L HN 0.385 nan 8.230 nan 0.000 0.468 167 G N 1.423 110.243 108.800 0.033 0.000 2.295 167 G HA2 -0.244 3.716 3.960 0.000 0.000 0.287 167 G HA3 -0.244 3.716 3.960 0.000 0.000 0.287 167 G C 0.005 174.934 174.900 0.047 0.000 1.055 167 G CA 0.575 45.697 45.100 0.037 0.000 0.922 167 G HN 0.322 nan 8.290 nan 0.000 0.503 168 T N -0.899 113.688 114.554 0.055 0.000 2.982 168 T HA 0.439 4.789 4.350 0.000 0.000 0.321 168 T C 0.469 175.209 174.700 0.066 0.000 1.229 168 T CA -0.788 61.353 62.100 0.069 0.000 1.044 168 T CB 1.504 70.439 68.868 0.112 0.000 1.184 168 T HN 0.006 nan 8.240 nan 0.000 0.477 169 N N 1.440 120.175 118.700 0.058 0.000 2.336 169 N HA 0.029 4.769 4.740 0.000 0.000 0.189 169 N C -0.144 175.422 175.510 0.094 0.000 1.113 169 N CA 0.075 53.158 53.050 0.055 0.000 0.858 169 N CB 0.211 38.719 38.487 0.034 0.000 0.970 169 N HN 0.438 nan 8.380 nan 0.000 0.471 170 N N 1.292 120.067 118.700 0.124 0.000 3.124 170 N HA 0.124 4.864 4.740 0.000 0.000 0.284 170 N C -0.636 175.118 175.510 0.408 0.000 1.209 170 N CA 0.168 53.345 53.050 0.213 0.000 1.149 170 N CB 0.953 39.488 38.487 0.081 0.000 1.434 170 N HN -0.129 nan 8.380 nan 0.000 0.529 171 V N -0.162 119.936 119.914 0.307 0.000 3.040 171 V HA 0.871 4.991 4.120 0.000 0.000 0.312 171 V C -0.452 175.441 176.094 -0.334 0.000 1.115 171 V CA -1.093 61.247 62.300 0.066 0.000 0.998 171 V CB 2.151 33.985 31.823 0.018 0.000 1.042 171 V HN 0.406 nan 8.190 nan 0.000 0.433 172 A N 1.819 124.200 122.820 -0.732 0.000 2.427 172 A HA 0.877 5.197 4.320 0.000 0.000 0.298 172 A C -1.525 175.695 177.584 -0.607 0.000 1.036 172 A CA -0.489 50.924 52.037 -1.040 0.000 0.701 172 A CB 1.919 19.439 19.000 -2.467 0.000 1.250 172 A HN 0.785 nan 8.150 nan 0.000 0.412 173 V N 1.325 121.062 119.914 -0.296 0.000 2.577 173 V HA 0.762 4.882 4.120 0.000 0.000 0.303 173 V C -0.052 176.098 176.094 0.092 0.000 1.042 173 V CA -0.457 61.816 62.300 -0.043 0.000 0.872 173 V CB 1.809 33.607 31.823 -0.041 0.000 0.998 173 V HN 0.971 nan 8.190 nan 0.000 0.423 174 S N 5.429 121.247 115.700 0.197 0.000 2.557 174 S HA 0.804 5.274 4.470 0.000 0.000 0.291 174 S C -1.054 173.598 174.600 0.086 0.000 1.116 174 S CA -0.461 57.833 58.200 0.157 0.000 0.992 174 S CB 0.914 64.221 63.200 0.178 0.000 1.028 174 S HN 0.568 nan 8.310 nan 0.000 0.484 175 I N 3.479 124.086 120.570 0.061 0.000 2.465 175 I HA 0.410 4.580 4.170 0.000 0.000 0.291 175 I C -0.886 175.255 176.117 0.040 0.000 1.014 175 I CA -0.664 60.667 61.300 0.052 0.000 1.093 175 I CB 2.022 40.059 38.000 0.062 0.000 1.267 175 I HN 0.556 nan 8.210 nan 0.000 0.431 176 D N 6.101 126.520 120.400 0.032 0.000 2.464 176 D HA 0.574 5.214 4.640 0.000 0.000 0.243 176 D C -0.790 175.535 176.300 0.041 0.000 1.104 176 D CA -0.017 53.995 54.000 0.021 0.000 0.883 176 D CB 1.622 42.420 40.800 -0.004 0.000 1.050 176 D HN 0.630 nan 8.370 nan 0.000 0.524 177 A N 2.356 125.219 122.820 0.072 0.000 2.312 177 A HA 0.728 5.048 4.320 0.000 0.000 0.310 177 A C -0.752 176.896 177.584 0.107 0.000 1.139 177 A CA -0.578 51.529 52.037 0.118 0.000 0.886 177 A CB 1.700 20.829 19.000 0.215 0.000 1.350 177 A HN 0.283 nan 8.150 nan 0.000 0.479 178 V N 2.023 122.010 119.914 0.123 0.000 2.380 178 V HA 0.212 4.332 4.120 0.000 0.000 0.272 178 V C -0.582 175.561 176.094 0.082 0.000 1.011 178 V CA -0.312 62.001 62.300 0.021 0.000 0.826 178 V CB 0.293 32.060 31.823 -0.092 0.000 1.040 178 V HN 0.881 nan 8.190 nan 0.000 0.441 179 H N 4.134 123.173 119.070 -0.051 0.000 2.899 179 H HA 0.075 4.631 4.556 0.000 0.000 0.303 179 H C 0.027 175.329 175.328 -0.043 0.000 1.042 179 H CA 0.177 56.238 56.048 0.021 0.000 1.479 179 H CB 1.293 31.075 29.762 0.034 0.000 1.493 179 H HN 0.586 nan 8.280 nan 0.000 0.534 180 Y N 1.172 121.529 120.300 0.094 0.000 2.583 180 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 180 Y C 2.289 178.206 175.900 0.029 0.000 1.157 180 Y CA 0.141 58.270 58.100 0.049 0.000 1.315 180 Y CB -0.111 38.364 38.460 0.024 0.000 1.021 180 Y HN 0.673 nan 8.280 nan 0.000 0.536 181 C N -1.447 117.957 119.300 0.174 0.000 2.411 181 C HA -0.140 4.320 4.460 0.000 0.000 0.279 181 C C 2.415 177.411 174.990 0.011 0.000 1.288 181 C CA 0.897 59.964 59.018 0.082 0.000 1.764 181 C CB -1.288 26.595 27.740 0.238 0.000 1.974 181 C HN 0.355 nan 8.230 nan 0.000 0.498 182 V N 0.066 120.005 119.914 0.042 0.000 3.085 182 V HA 0.002 4.122 4.120 0.000 0.000 0.245 182 V C 2.421 178.487 176.094 -0.047 0.000 1.114 182 V CA 1.168 63.462 62.300 -0.009 0.000 1.108 182 V CB -0.413 31.400 31.823 -0.017 0.000 0.798 182 V HN 0.485 nan 8.190 nan 0.000 0.471 183 K N 1.152 121.494 120.400 -0.096 0.000 2.044 183 K HA 0.082 4.402 4.320 0.000 0.000 0.204 183 K C 1.377 177.963 176.600 -0.023 0.000 1.049 183 K CA 1.364 57.563 56.287 -0.147 0.000 0.945 183 K CB -0.019 32.200 32.500 -0.468 0.000 0.724 183 K HN 0.408 nan 8.250 nan 0.000 0.440 184 A N 1.240 124.111 122.820 0.084 0.000 2.793 184 A HA 0.289 4.609 4.320 0.000 0.000 0.301 184 A C -0.241 177.376 177.584 0.055 0.000 1.172 184 A CA -0.515 51.586 52.037 0.107 0.000 0.973 184 A CB 0.118 19.244 19.000 0.211 0.000 1.164 184 A HN 0.242 nan 8.150 nan 0.000 0.542 185 R N -1.767 118.741 120.500 0.013 0.000 2.765 185 R HA 0.450 4.790 4.340 0.000 0.000 0.277 185 R C 0.686 176.963 176.300 -0.037 0.000 1.028 185 R CA 0.237 56.324 56.100 -0.022 0.000 0.860 185 R CB 0.165 30.425 30.300 -0.066 0.000 1.270 185 R HN 1.255 nan 8.270 nan 0.000 0.484 186 G N 2.400 111.180 108.800 -0.035 0.000 2.634 186 G HA2 -0.400 3.560 3.960 0.000 0.000 0.318 186 G HA3 -0.400 3.560 3.960 0.000 0.000 0.318 186 G C 0.603 175.498 174.900 -0.010 0.000 1.207 186 G CA 0.703 45.791 45.100 -0.021 0.000 0.987 186 G HN 0.627 nan 8.290 nan 0.000 0.547 187 I N 2.722 123.286 120.570 -0.009 0.000 2.830 187 I HA 0.140 4.310 4.170 0.000 0.000 0.263 187 I C 1.533 177.643 176.117 -0.011 0.000 1.230 187 I CA 1.249 62.544 61.300 -0.008 0.000 1.480 187 I CB -0.637 37.358 38.000 -0.008 0.000 1.095 187 I HN 0.515 nan 8.210 nan 0.000 0.455 188 R N 1.689 122.180 120.500 -0.015 0.000 3.127 188 R HA -0.216 4.124 4.340 0.000 0.000 0.247 188 R C -0.332 175.954 176.300 -0.023 0.000 0.896 188 R CA 0.719 56.810 56.100 -0.015 0.000 0.624 188 R CB -2.133 28.165 30.300 -0.004 0.000 1.154 188 R HN 0.416 nan 8.270 nan 0.000 0.474 189 D N 0.420 120.799 120.400 -0.035 0.000 2.339 189 D HA 0.282 4.922 4.640 0.000 0.000 0.241 189 D C 0.482 176.746 176.300 -0.059 0.000 1.183 189 D CA 0.077 54.053 54.000 -0.040 0.000 0.859 189 D CB 0.996 41.771 40.800 -0.042 0.000 1.067 189 D HN 0.430 nan 8.370 nan 0.000 0.484 190 A N 3.020 125.811 122.820 -0.047 0.000 2.532 190 A HA 0.170 4.490 4.320 0.000 0.000 0.273 190 A C 1.253 178.806 177.584 -0.051 0.000 1.342 190 A CA 0.228 52.232 52.037 -0.055 0.000 0.929 190 A CB -0.168 18.815 19.000 -0.028 0.000 1.051 190 A HN 0.591 nan 8.150 nan 0.000 0.521 191 T N -4.130 110.393 114.554 -0.052 0.000 3.051 191 T HA 0.149 4.499 4.350 0.000 0.000 0.254 191 T C 1.045 175.717 174.700 -0.046 0.000 0.916 191 T CA 0.641 62.717 62.100 -0.040 0.000 0.894 191 T CB -0.740 68.111 68.868 -0.027 0.000 1.251 191 T HN 0.549 nan 8.240 nan 0.000 0.517 192 S N 1.572 117.239 115.700 -0.056 0.000 2.589 192 S HA 0.727 5.197 4.470 0.000 0.000 0.265 192 S C 0.013 174.574 174.600 -0.065 0.000 1.342 192 S CA -0.184 57.981 58.200 -0.057 0.000 1.005 192 S CB 0.842 64.007 63.200 -0.059 0.000 0.909 192 S HN 1.277 nan 8.310 nan 0.000 0.555 193 A N 0.800 123.585 122.820 -0.058 0.000 2.589 193 A HA 0.648 4.968 4.320 0.000 0.000 0.296 193 A C -0.490 177.057 177.584 -0.061 0.000 1.062 193 A CA -0.834 51.173 52.037 -0.050 0.000 0.686 193 A CB 1.337 20.320 19.000 -0.030 0.000 1.282 193 A HN 0.786 nan 8.150 nan 0.000 0.404 194 T N 2.317 116.829 114.554 -0.070 0.000 2.771 194 T HA 0.609 4.959 4.350 0.000 0.000 0.281 194 T C -0.259 174.417 174.700 -0.039 0.000 0.982 194 T CA -0.000 62.042 62.100 -0.097 0.000 0.978 194 T CB 1.003 69.726 68.868 -0.241 0.000 0.930 194 T HN 0.634 nan 8.240 nan 0.000 0.447 195 T N 3.387 117.921 114.554 -0.033 0.000 2.771 195 T HA 0.628 4.978 4.350 0.000 0.000 0.281 195 T C 0.274 174.973 174.700 -0.002 0.000 0.982 195 T CA -0.886 61.207 62.100 -0.012 0.000 0.978 195 T CB 1.031 69.886 68.868 -0.020 0.000 0.930 195 T HN 0.699 nan 8.240 nan 0.000 0.447 196 T N -0.323 114.243 114.554 0.019 0.000 2.887 196 T HA 0.841 5.191 4.350 0.000 0.000 0.288 196 T C -0.296 174.431 174.700 0.045 0.000 1.021 196 T CA -0.949 61.168 62.100 0.028 0.000 1.000 196 T CB 1.847 70.737 68.868 0.036 0.000 1.034 196 T HN 0.662 nan 8.240 nan 0.000 0.467 197 T N -1.414 113.168 114.554 0.048 0.000 2.909 197 T HA 0.723 5.073 4.350 0.000 0.000 0.299 197 T C -0.872 173.852 174.700 0.040 0.000 1.073 197 T CA -0.860 61.282 62.100 0.071 0.000 0.999 197 T CB 1.760 70.694 68.868 0.111 0.000 1.098 197 T HN 0.577 nan 8.240 nan 0.000 0.477 198 S N 2.015 117.725 115.700 0.016 0.000 2.746 198 S HA 0.452 4.922 4.470 0.000 0.000 0.273 198 S C -0.523 174.037 174.600 -0.067 0.000 1.172 198 S CA -0.752 57.437 58.200 -0.018 0.000 1.116 198 S CB 0.168 63.350 63.200 -0.031 0.000 1.057 198 S HN 0.661 nan 8.310 nan 0.000 0.483 199 L N 2.496 123.696 121.223 -0.038 0.000 2.307 199 L HA 0.797 5.137 4.340 0.000 0.000 0.282 199 L C 0.816 177.685 176.870 -0.002 0.000 1.051 199 L CA -0.548 54.259 54.840 -0.055 0.000 0.804 199 L CB 1.239 43.316 42.059 0.030 0.000 1.197 199 L HN 0.663 nan 8.230 nan 0.000 0.431 200 G N 0.481 109.299 108.800 0.030 0.000 2.498 200 G HA2 0.579 4.540 3.960 0.000 0.000 0.312 200 G HA3 0.579 4.540 3.960 0.000 0.000 0.312 200 G C 0.127 175.110 174.900 0.138 0.000 1.230 200 G CA -0.035 45.107 45.100 0.069 0.000 0.968 200 G HN 0.907 nan 8.290 nan 0.000 0.481 201 G N -0.055 108.791 108.800 0.078 0.000 2.632 201 G HA2 -0.317 3.643 3.960 0.000 0.000 0.322 201 G HA3 -0.317 3.643 3.960 0.000 0.000 0.322 201 G C 1.445 176.358 174.900 0.022 0.000 1.326 201 G CA 0.658 45.787 45.100 0.048 0.000 0.986 201 G HN 1.146 nan 8.290 nan 0.000 0.541 202 L N -0.790 120.399 121.223 -0.056 0.000 2.129 202 L HA -0.109 4.231 4.340 0.000 0.000 0.212 202 L C 2.877 179.673 176.870 -0.123 0.000 1.087 202 L CA 1.848 56.608 54.840 -0.134 0.000 0.757 202 L CB -0.547 41.365 42.059 -0.245 0.000 0.896 202 L HN 0.404 nan 8.230 nan 0.000 0.434 203 F N 0.167 120.094 119.950 -0.038 0.000 2.494 203 F HA -0.184 4.343 4.527 0.000 0.000 0.298 203 F C 2.478 178.264 175.800 -0.024 0.000 1.106 203 F CA 1.344 59.315 58.000 -0.048 0.000 1.452 203 F CB -0.335 38.578 39.000 -0.145 0.000 1.085 203 F HN 0.055 nan 8.300 nan 0.000 0.569 204 K N -0.347 120.132 120.400 0.131 0.000 2.266 204 K HA -0.038 4.282 4.320 0.000 0.000 0.209 204 K C 2.408 179.029 176.600 0.034 0.000 1.065 204 K CA 0.926 57.261 56.287 0.079 0.000 0.946 204 K CB -0.142 32.394 32.500 0.060 0.000 1.069 204 K HN 0.148 nan 8.250 nan 0.000 0.472 205 S N 0.226 115.932 115.700 0.010 0.000 2.371 205 S HA -0.053 4.417 4.470 0.000 0.000 0.224 205 S C 1.208 175.788 174.600 -0.033 0.000 1.029 205 S CA 0.660 58.853 58.200 -0.012 0.000 0.978 205 S CB -0.346 62.844 63.200 -0.017 0.000 0.833 205 S HN 0.177 nan 8.310 nan 0.000 0.466 206 S N 1.266 116.936 115.700 -0.050 0.000 2.465 206 S HA 0.201 4.671 4.470 0.000 0.000 0.280 206 S C 0.855 175.404 174.600 -0.084 0.000 1.232 206 S CA -0.459 57.699 58.200 -0.071 0.000 1.066 206 S CB 0.950 64.091 63.200 -0.098 0.000 0.929 206 S HN 0.492 nan 8.310 nan 0.000 0.494 207 Q N 4.613 124.348 119.800 -0.108 0.000 2.226 207 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 207 Q C 1.727 177.581 176.000 -0.243 0.000 0.975 207 Q CA 2.045 57.727 55.803 -0.201 0.000 0.866 207 Q CB -0.243 28.396 28.738 -0.165 0.000 0.915 207 Q HN 0.860 nan 8.270 nan 0.000 0.440 208 N N -1.595 117.034 118.700 -0.118 0.000 2.148 208 N HA -0.083 4.657 4.740 0.000 0.000 0.186 208 N C 1.362 176.867 175.510 -0.008 0.000 1.031 208 N CA 2.019 55.035 53.050 -0.056 0.000 0.848 208 N CB -0.416 38.048 38.487 -0.038 0.000 1.005 208 N HN 0.182 nan 8.380 nan 0.000 0.427 209 T N 0.389 114.921 114.554 -0.037 0.000 2.737 209 T HA -0.091 4.259 4.350 0.000 0.000 0.265 209 T C 1.822 176.616 174.700 0.157 0.000 1.038 209 T CA 0.907 62.992 62.100 -0.024 0.000 1.144 209 T CB -0.297 68.432 68.868 -0.232 0.000 0.866 209 T HN 0.259 nan 8.240 nan 0.000 0.434 210 R N 0.228 120.809 120.500 0.135 0.000 2.154 210 R HA -0.175 4.165 4.340 0.000 0.000 0.248 210 R C 2.047 178.594 176.300 0.411 0.000 1.155 210 R CA 1.741 58.003 56.100 0.270 0.000 0.979 210 R CB -0.261 30.112 30.300 0.123 0.000 0.869 210 R HN 0.651 nan 8.270 nan 0.000 0.452 211 H N -1.443 117.727 119.070 0.168 0.000 2.497 211 H HA 0.057 4.613 4.556 0.000 0.000 0.282 211 H C 1.497 176.908 175.328 0.139 0.000 1.003 211 H CA 0.293 56.419 56.048 0.131 0.000 1.307 211 H CB 0.412 30.221 29.762 0.078 0.000 1.437 211 H HN 0.347 nan 8.280 nan 0.000 0.544 212 E N 0.374 120.749 120.200 0.291 0.000 2.268 212 E HA -0.136 4.214 4.350 0.000 0.000 0.195 212 E C 1.231 178.004 176.600 0.289 0.000 0.995 212 E CA 0.587 57.126 56.400 0.231 0.000 0.836 212 E CB 0.179 29.990 29.700 0.186 0.000 0.763 212 E HN 0.367 nan 8.360 nan 0.000 0.491 213 F N 0.483 120.569 119.950 0.227 0.000 2.222 213 F HA 0.059 4.587 4.527 0.000 0.000 0.285 213 F C 1.758 177.617 175.800 0.099 0.000 1.068 213 F CA 0.590 58.702 58.000 0.187 0.000 1.265 213 F CB -0.225 38.902 39.000 0.212 0.000 1.087 213 F HN -0.151 nan 8.300 nan 0.000 0.511 214 L N 0.646 121.915 121.223 0.078 0.000 2.129 214 L HA -0.225 4.115 4.340 0.000 0.000 0.212 214 L C 2.694 179.462 176.870 -0.170 0.000 1.087 214 L CA 1.591 56.367 54.840 -0.106 0.000 0.757 214 L CB -0.717 41.394 42.059 0.087 0.000 0.896 214 L HN 0.223 nan 8.230 nan 0.000 0.434 215 R N 0.610 121.063 120.500 -0.078 0.000 2.119 215 R HA -0.038 4.302 4.340 0.000 0.000 0.222 215 R C 1.472 177.719 176.300 -0.090 0.000 1.088 215 R CA 1.082 57.136 56.100 -0.075 0.000 0.984 215 R CB 0.019 30.314 30.300 -0.008 0.000 0.884 215 R HN 0.273 nan 8.270 nan 0.000 0.447 216 A N 1.354 124.123 122.820 -0.084 0.000 2.797 216 A HA 0.333 4.653 4.320 0.000 0.000 0.287 216 A C -0.443 177.034 177.584 -0.179 0.000 1.369 216 A CA -0.318 51.729 52.037 0.017 0.000 0.968 216 A CB 0.199 19.258 19.000 0.097 0.000 1.069 216 A HN 0.064 nan 8.150 nan 0.000 0.571 217 V N -0.120 119.537 119.914 -0.429 0.000 2.919 217 V HA 0.638 4.758 4.120 0.000 0.000 0.316 217 V C 0.380 176.130 176.094 -0.573 0.000 1.077 217 V CA -1.022 60.967 62.300 -0.519 0.000 0.977 217 V CB 1.600 33.072 31.823 -0.584 0.000 1.039 217 V HN 0.621 nan 8.190 nan 0.000 0.441 218 R N 2.915 123.162 120.500 -0.422 0.000 2.650 218 R HA -0.122 4.218 4.340 0.000 0.000 0.315 218 R C -1.248 174.815 176.300 -0.395 0.000 0.986 218 R CA 0.328 56.247 56.100 -0.302 0.000 0.744 218 R CB -1.393 28.776 30.300 -0.218 0.000 2.072 218 R HN 0.940 nan 8.270 nan 0.000 0.477 219 H N 1.647 120.708 119.070 -0.015 0.000 2.771 219 H HA 0.486 5.042 4.556 0.000 0.000 0.367 219 H C -0.372 174.990 175.328 0.057 0.000 1.172 219 H CA -0.499 55.561 56.048 0.019 0.000 1.186 219 H CB 1.723 31.487 29.762 0.004 0.000 1.790 219 H HN 0.408 nan 8.280 nan 0.000 0.556 220 H N 2.095 121.247 119.070 0.136 0.000 2.609 220 H HA 0.200 4.756 4.556 0.000 0.000 0.344 220 H C -0.266 175.090 175.328 0.047 0.000 1.040 220 H CA -0.380 55.708 56.048 0.066 0.000 1.216 220 H CB 0.561 30.348 29.762 0.042 0.000 1.529 220 H HN 0.753 nan 8.280 nan 0.000 0.519 221 N N 0.000 118.749 118.700 0.082 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.111 53.050 0.101 0.000 0.885 221 N CB 0.000 38.621 38.487 0.223 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667