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 2qw4_1_B DATA FIRST_RESID 32 DATA SEQUENCE NLLTSLVRAH LDSGPSTAKL DYSKFQELVL PHFGKEDAGD VQQFYDLLSG DATA SEQUENCE SLEVIRKWAE KIPGFAELSP ADQDLLLESA FLELFILRLA YRSKPGEGKL DATA SEQUENCE IFCSGLVLHR LQCARGFGDW IDSILAFSRS LHSLLVDVPA FACLSALVLI DATA SEQUENCE TDRHGLQEPR RVEELQNRIA SCLKEHVAAV AGXXXPASCL SRLLGKLPEL DATA SEQUENCE RTLCTQGLQR IFYLKLEDLV PPPPIIDKIF MDT 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.518 175.510 0.013 0.000 1.280 32 N CA 0.000 53.058 53.050 0.013 0.000 0.885 32 N CB 0.000 38.497 38.487 0.016 0.000 1.341 33 L N 0.606 121.836 121.223 0.012 0.000 2.127 33 L HA 0.260 4.601 4.340 0.003 0.000 0.203 33 L C 2.157 179.031 176.870 0.008 0.000 1.080 33 L CA 1.072 55.916 54.840 0.008 0.000 0.768 33 L CB -0.720 41.343 42.059 0.007 0.000 0.924 33 L HN 0.654 nan 8.230 nan 0.000 0.444 34 L N -0.714 120.516 121.223 0.010 0.000 2.012 34 L HA -0.223 4.119 4.340 0.003 0.000 0.210 34 L C 2.348 179.221 176.870 0.004 0.000 1.073 34 L CA 2.530 57.371 54.840 0.002 0.000 0.748 34 L CB -1.163 40.900 42.059 0.007 0.000 0.891 34 L HN 0.336 nan 8.230 nan 0.000 0.431 35 T N -1.046 113.516 114.554 0.014 0.000 2.635 35 T HA -0.227 4.124 4.350 0.003 0.000 0.267 35 T C 2.017 176.734 174.700 0.029 0.000 1.040 35 T CA 1.905 64.018 62.100 0.022 0.000 1.156 35 T CB -0.512 68.370 68.868 0.023 0.000 0.863 35 T HN 0.392 nan 8.240 nan 0.000 0.430 36 S N 0.863 116.577 115.700 0.023 0.000 2.383 36 S HA 0.014 4.486 4.470 0.003 0.000 0.229 36 S C 2.000 176.619 174.600 0.032 0.000 1.030 36 S CA 0.830 59.043 58.200 0.023 0.000 1.002 36 S CB -0.430 62.775 63.200 0.009 0.000 0.829 36 S HN 0.340 nan 8.310 nan 0.000 0.467 37 L N 0.692 121.934 121.223 0.031 0.000 2.056 37 L HA -0.068 4.274 4.340 0.003 0.000 0.207 37 L C 2.288 179.233 176.870 0.125 0.000 1.078 37 L CA 0.747 55.621 54.840 0.058 0.000 0.749 37 L CB -0.663 41.413 42.059 0.029 0.000 0.901 37 L HN 0.184 nan 8.230 nan 0.000 0.433 38 V N -0.330 119.636 119.914 0.086 0.000 2.287 38 V HA -0.309 3.813 4.120 0.003 0.000 0.248 38 V C 2.665 178.860 176.094 0.168 0.000 1.053 38 V CA 1.752 64.125 62.300 0.122 0.000 1.027 38 V CB -0.649 31.212 31.823 0.062 0.000 0.646 38 V HN 0.343 nan 8.190 nan 0.000 0.447 39 R N 0.363 120.931 120.500 0.113 0.000 2.105 39 R HA -0.098 4.244 4.340 0.003 0.000 0.239 39 R C 2.291 178.669 176.300 0.130 0.000 1.135 39 R CA 1.697 57.857 56.100 0.099 0.000 0.967 39 R CB -1.063 29.274 30.300 0.062 0.000 0.861 39 R HN 0.571 nan 8.270 nan 0.000 0.442 40 A N -0.923 121.991 122.820 0.157 0.000 1.897 40 A HA -0.183 4.139 4.320 0.003 0.000 0.215 40 A C 2.031 179.867 177.584 0.420 0.000 1.181 40 A CA 1.757 53.914 52.037 0.199 0.000 0.620 40 A CB -0.736 18.300 19.000 0.059 0.000 0.821 40 A HN 0.562 nan 8.150 nan 0.000 0.443 41 H N -0.380 118.908 119.070 0.363 0.000 2.353 41 H HA 0.022 4.580 4.556 0.003 0.000 0.300 41 H C 1.672 177.102 175.328 0.169 0.000 1.090 41 H CA 1.948 58.183 56.048 0.312 0.000 1.327 41 H CB -0.175 29.743 29.762 0.261 0.000 1.383 41 H HN 0.363 nan 8.280 nan 0.000 0.508 42 L N -0.130 121.118 121.223 0.041 0.000 2.034 42 L HA -0.094 4.248 4.340 0.003 0.000 0.203 42 L C 2.044 178.892 176.870 -0.036 0.000 1.074 42 L CA 1.112 55.918 54.840 -0.057 0.000 0.748 42 L CB -0.351 41.747 42.059 0.066 0.000 0.905 42 L HN 0.279 nan 8.230 nan 0.000 0.439 43 D N -0.182 120.240 120.400 0.035 0.000 2.322 43 D HA -0.186 4.456 4.640 0.003 0.000 0.210 43 D C 2.166 178.491 176.300 0.043 0.000 0.983 43 D CA 1.684 55.708 54.000 0.040 0.000 0.902 43 D CB 0.053 40.889 40.800 0.060 0.000 0.905 43 D HN 0.411 nan 8.370 nan 0.000 0.483 44 S N -0.508 115.220 115.700 0.047 0.000 2.444 44 S HA 0.138 4.610 4.470 0.003 0.000 0.223 44 S C 1.403 175.990 174.600 -0.021 0.000 1.054 44 S CA 0.263 58.501 58.200 0.064 0.000 0.947 44 S CB -0.178 63.130 63.200 0.180 0.000 0.850 44 S HN 0.123 nan 8.310 nan 0.000 0.527 45 G N 2.699 111.421 108.800 -0.130 0.000 2.544 45 G HA2 0.483 4.445 3.960 0.003 0.000 0.242 45 G HA3 0.483 4.445 3.960 0.003 0.000 0.242 45 G C -2.935 171.898 174.900 -0.112 0.000 1.247 45 G CA -1.275 43.716 45.100 -0.181 0.000 0.840 45 G HN 0.317 nan 8.290 nan 0.000 0.578 46 P HA 0.134 nan 4.420 nan 0.000 0.269 46 P C 0.384 177.643 177.300 -0.068 0.000 1.263 46 P CA -0.229 62.834 63.100 -0.060 0.000 0.813 46 P CB 0.534 32.200 31.700 -0.058 0.000 0.868 47 S N 1.704 117.375 115.700 -0.049 0.000 2.579 47 S HA 0.017 4.488 4.470 0.003 0.000 0.275 47 S C 1.733 176.311 174.600 -0.036 0.000 1.345 47 S CA 0.372 58.547 58.200 -0.043 0.000 1.031 47 S CB 0.480 63.665 63.200 -0.025 0.000 0.892 47 S HN 0.510 nan 8.310 nan 0.000 0.529 48 T N 1.217 115.751 114.554 -0.034 0.000 2.929 48 T HA -0.100 4.252 4.350 0.003 0.000 0.271 48 T C 1.863 176.563 174.700 0.000 0.000 1.085 48 T CA 1.505 63.593 62.100 -0.021 0.000 1.125 48 T CB -1.069 67.786 68.868 -0.022 0.000 0.874 48 T HN 0.959 nan 8.240 nan 0.000 0.494 49 A N 2.089 124.907 122.820 -0.003 0.000 1.859 49 A HA -0.067 4.255 4.320 0.003 0.000 0.218 49 A C 1.590 179.182 177.584 0.013 0.000 1.242 49 A CA 1.504 53.545 52.037 0.006 0.000 0.661 49 A CB -0.412 18.589 19.000 0.003 0.000 0.842 49 A HN 0.427 nan 8.150 nan 0.000 0.455 50 K N 0.575 120.978 120.400 0.005 0.000 2.602 50 K HA 0.517 4.839 4.320 0.003 0.000 0.201 50 K C -0.606 175.986 176.600 -0.014 0.000 1.070 50 K CA -0.140 56.151 56.287 0.006 0.000 1.026 50 K CB -0.001 32.508 32.500 0.014 0.000 1.534 50 K HN 0.457 nan 8.250 nan 0.000 0.560 51 L N 0.171 121.375 121.223 -0.031 0.000 2.468 51 L HA 0.178 4.520 4.340 0.003 0.000 0.253 51 L C 0.511 177.319 176.870 -0.103 0.000 1.237 51 L CA 0.021 54.797 54.840 -0.106 0.000 0.823 51 L CB 0.272 42.232 42.059 -0.165 0.000 1.124 51 L HN 0.261 nan 8.230 nan 0.000 0.504 52 D N -1.508 118.758 120.400 -0.222 0.000 2.386 52 D HA 0.208 4.850 4.640 0.003 0.000 0.247 52 D C -0.389 175.795 176.300 -0.194 0.000 1.336 52 D CA -0.375 53.556 54.000 -0.114 0.000 0.976 52 D CB 0.716 41.495 40.800 -0.035 0.000 1.257 52 D HN 0.315 nan 8.370 nan 0.000 0.570 53 Y N 1.338 121.664 120.300 0.044 0.000 2.482 53 Y HA 0.003 4.555 4.550 0.003 0.000 0.270 53 Y C 2.482 178.455 175.900 0.122 0.000 1.152 53 Y CA 0.498 58.645 58.100 0.079 0.000 1.292 53 Y CB 0.307 38.777 38.460 0.016 0.000 1.070 53 Y HN 0.444 nan 8.280 nan 0.000 0.528 54 S N 0.204 116.021 115.700 0.196 0.000 2.484 54 S HA -0.227 4.245 4.470 0.003 0.000 0.250 54 S C 1.539 176.222 174.600 0.139 0.000 0.995 54 S CA 1.431 59.718 58.200 0.145 0.000 0.967 54 S CB -0.184 63.073 63.200 0.094 0.000 0.752 54 S HN 0.460 nan 8.310 nan 0.000 0.517 55 K N -0.983 119.514 120.400 0.162 0.000 2.412 55 K HA 0.280 4.602 4.320 0.003 0.000 0.202 55 K C 0.106 176.815 176.600 0.182 0.000 1.102 55 K CA -0.481 55.887 56.287 0.135 0.000 1.027 55 K CB 0.191 32.747 32.500 0.093 0.000 0.931 55 K HN 0.425 nan 8.250 nan 0.000 0.557 56 F N 2.527 122.551 119.950 0.124 0.000 2.586 56 F HA -0.045 4.484 4.527 0.002 0.000 0.335 56 F C 0.087 175.958 175.800 0.119 0.000 1.210 56 F CA 0.739 58.833 58.000 0.156 0.000 1.359 56 F CB 0.557 39.724 39.000 0.278 0.000 1.142 56 F HN -0.107 nan 8.300 nan 0.000 0.606 57 Q N 3.196 122.516 119.800 -0.801 0.000 2.567 57 Q HA 0.158 4.500 4.340 0.003 0.000 0.233 57 Q C -1.497 173.996 176.000 -0.845 0.000 0.833 57 Q CA -0.621 54.871 55.803 -0.519 0.000 0.844 57 Q CB 0.918 29.494 28.738 -0.271 0.000 1.423 57 Q HN 0.587 nan 8.270 nan 0.000 0.442 58 E N 3.737 123.622 120.200 -0.524 0.000 2.463 58 E HA 0.102 4.454 4.350 0.003 0.000 0.248 58 E C -1.330 175.065 176.600 -0.341 0.000 1.106 58 E CA 0.514 56.757 56.400 -0.262 0.000 0.946 58 E CB 0.141 29.933 29.700 0.153 0.000 0.971 58 E HN 0.569 nan 8.360 nan 0.000 0.478 59 L N 4.747 125.582 121.223 -0.647 0.000 2.317 59 L HA 0.293 4.634 4.340 0.003 0.000 0.281 59 L C 0.713 177.383 176.870 -0.333 0.000 1.024 59 L CA -0.800 53.763 54.840 -0.462 0.000 0.810 59 L CB 1.769 43.561 42.059 -0.445 0.000 1.240 59 L HN 0.457 nan 8.230 nan 0.000 0.427 60 V N 3.004 122.817 119.914 -0.167 0.000 2.795 60 V HA 0.158 4.280 4.120 0.003 0.000 0.243 60 V C 0.488 176.546 176.094 -0.060 0.000 1.069 60 V CA 0.526 62.775 62.300 -0.085 0.000 1.089 60 V CB 0.194 31.985 31.823 -0.052 0.000 0.756 60 V HN 0.449 nan 8.190 nan 0.000 0.471 61 L N 0.969 122.144 121.223 -0.080 0.000 2.342 61 L HA 0.514 4.855 4.340 0.003 0.000 0.271 61 L C -2.474 174.337 176.870 -0.098 0.000 1.008 61 L CA -1.729 53.076 54.840 -0.058 0.000 0.818 61 L CB 2.004 44.042 42.059 -0.036 0.000 1.296 61 L HN 0.101 nan 8.230 nan 0.000 0.427 62 P HA 0.275 nan 4.420 nan 0.000 0.275 62 P C -0.941 176.241 177.300 -0.196 0.000 1.266 62 P CA -0.283 62.798 63.100 -0.032 0.000 0.793 62 P CB 0.627 32.352 31.700 0.042 0.000 1.074 63 H N -1.298 117.624 119.070 -0.246 0.000 3.047 63 H HA 0.723 5.280 4.556 0.003 0.000 0.253 63 H C -0.437 174.631 175.328 -0.432 0.000 1.587 63 H CA 0.079 55.653 56.048 -0.790 0.000 1.652 63 H CB 0.443 29.782 29.762 -0.706 0.000 1.618 63 H HN 0.366 nan 8.280 nan 0.000 0.956 64 F N -2.824 117.231 119.950 0.175 0.000 2.693 64 F HA 0.538 5.067 4.527 0.003 0.000 0.309 64 F C 0.149 175.996 175.800 0.079 0.000 1.129 64 F CA -0.803 57.250 58.000 0.088 0.000 0.948 64 F CB 0.650 39.679 39.000 0.050 0.000 1.315 64 F HN 0.837 nan 8.300 nan 0.000 0.447 65 G N 1.646 110.590 108.800 0.239 0.000 2.785 65 G HA2 -0.022 3.939 3.960 0.003 0.000 0.685 65 G HA3 -0.022 3.939 3.960 0.003 0.000 0.685 65 G C -0.723 174.229 174.900 0.088 0.000 1.480 65 G CA -1.017 44.173 45.100 0.150 0.000 0.915 65 G HN 0.731 nan 8.290 nan 0.000 0.576 66 K N 1.032 121.474 120.400 0.071 0.000 2.339 66 K HA 0.162 4.484 4.320 0.003 0.000 0.260 66 K C 1.094 177.713 176.600 0.033 0.000 0.989 66 K CA 0.282 56.604 56.287 0.058 0.000 0.888 66 K CB 0.056 32.592 32.500 0.059 0.000 0.983 66 K HN 0.743 nan 8.250 nan 0.000 0.515 67 E N 1.397 121.610 120.200 0.021 0.000 2.459 67 E HA -0.062 4.290 4.350 0.003 0.000 0.264 67 E C 0.160 176.753 176.600 -0.012 0.000 1.055 67 E CA 0.225 56.617 56.400 -0.013 0.000 0.957 67 E CB 0.156 29.834 29.700 -0.037 0.000 0.952 67 E HN 0.444 nan 8.360 nan 0.000 0.448 68 D N 0.399 120.785 120.400 -0.023 0.000 2.564 68 D HA 0.397 5.039 4.640 0.003 0.000 0.273 68 D C 0.593 176.877 176.300 -0.026 0.000 1.192 68 D CA -0.366 53.623 54.000 -0.019 0.000 1.080 68 D CB 0.270 41.064 40.800 -0.011 0.000 1.160 68 D HN 0.331 nan 8.370 nan 0.000 0.607 69 A N -0.261 122.549 122.820 -0.017 0.000 1.902 69 A HA 0.021 4.342 4.320 0.003 0.000 0.217 69 A C 2.068 179.650 177.584 -0.004 0.000 1.181 69 A CA 2.302 54.333 52.037 -0.010 0.000 0.623 69 A CB -1.572 17.426 19.000 -0.004 0.000 0.818 69 A HN 0.668 nan 8.150 nan 0.000 0.443 70 G N -0.185 108.610 108.800 -0.008 0.000 2.433 70 G HA2 -0.271 3.690 3.960 0.003 0.000 0.216 70 G HA3 -0.271 3.690 3.960 0.003 0.000 0.216 70 G C 1.199 176.093 174.900 -0.011 0.000 1.186 70 G CA 1.116 46.212 45.100 -0.006 0.000 0.779 70 G HN 0.469 nan 8.290 nan 0.000 0.543 71 D N 0.110 120.493 120.400 -0.029 0.000 2.172 71 D HA -0.125 4.516 4.640 0.003 0.000 0.196 71 D C 2.642 178.912 176.300 -0.049 0.000 0.999 71 D CA 1.206 55.184 54.000 -0.036 0.000 0.856 71 D CB -0.094 40.673 40.800 -0.055 0.000 0.934 71 D HN 0.253 nan 8.370 nan 0.000 0.453 72 V N 0.367 120.243 119.914 -0.064 0.000 2.535 72 V HA -0.148 3.974 4.120 0.003 0.000 0.246 72 V C 2.330 178.413 176.094 -0.018 0.000 1.045 72 V CA 0.900 63.130 62.300 -0.116 0.000 1.058 72 V CB -0.180 31.580 31.823 -0.105 0.000 0.689 72 V HN 0.037 nan 8.190 nan 0.000 0.461 73 Q N 0.487 120.321 119.800 0.056 0.000 2.084 73 Q HA -0.213 4.129 4.340 0.003 0.000 0.202 73 Q C 2.219 178.261 176.000 0.070 0.000 0.978 73 Q CA 1.841 57.710 55.803 0.109 0.000 0.844 73 Q CB -0.385 28.391 28.738 0.064 0.000 0.898 73 Q HN 0.651 nan 8.270 nan 0.000 0.426 74 Q N -1.340 118.475 119.800 0.025 0.000 2.119 74 Q HA -0.132 4.210 4.340 0.003 0.000 0.201 74 Q C 1.809 177.790 176.000 -0.032 0.000 0.972 74 Q CA 1.185 56.988 55.803 -0.000 0.000 0.847 74 Q CB -0.187 28.553 28.738 0.003 0.000 0.903 74 Q HN 0.472 nan 8.270 nan 0.000 0.433 75 F N 0.271 120.074 119.950 -0.245 0.000 2.046 75 F HA -0.310 4.218 4.527 0.002 0.000 0.297 75 F C 1.627 177.237 175.800 -0.317 0.000 1.123 75 F CA 1.718 59.439 58.000 -0.465 0.000 1.199 75 F CB -0.609 37.956 39.000 -0.726 0.000 0.972 75 F HN 0.094 nan 8.300 nan 0.000 0.474 76 Y N 0.971 121.201 120.300 -0.117 0.000 2.145 76 Y HA -0.218 4.334 4.550 0.002 0.000 0.286 76 Y C 2.432 178.238 175.900 -0.157 0.000 1.145 76 Y CA 1.452 59.448 58.100 -0.174 0.000 1.148 76 Y CB -1.394 37.037 38.460 -0.048 0.000 0.981 76 Y HN 0.104 nan 8.280 nan 0.000 0.507 77 D N -0.104 120.326 120.400 0.050 0.000 2.156 77 D HA -0.191 4.451 4.640 0.003 0.000 0.190 77 D C 2.288 178.575 176.300 -0.022 0.000 0.998 77 D CA 1.303 55.310 54.000 0.010 0.000 0.842 77 D CB -0.662 40.140 40.800 0.003 0.000 0.974 77 D HN 0.005 nan 8.370 nan 0.000 0.447 78 L N 0.061 121.235 121.223 -0.082 0.000 2.040 78 L HA -0.240 4.101 4.340 0.003 0.000 0.228 78 L C 2.543 179.452 176.870 0.064 0.000 1.092 78 L CA 1.450 56.248 54.840 -0.069 0.000 0.805 78 L CB -1.469 40.471 42.059 -0.199 0.000 0.905 78 L HN 0.158 nan 8.230 nan 0.000 0.443 79 L N -1.053 120.121 121.223 -0.082 0.000 2.017 79 L HA -0.161 4.181 4.340 0.003 0.000 0.208 79 L C 2.789 179.725 176.870 0.110 0.000 1.073 79 L CA 1.767 56.590 54.840 -0.029 0.000 0.745 79 L CB -1.068 40.881 42.059 -0.183 0.000 0.894 79 L HN 0.213 nan 8.230 nan 0.000 0.432 80 S N -0.818 114.895 115.700 0.021 0.000 2.387 80 S HA -0.176 4.296 4.470 0.003 0.000 0.230 80 S C 1.972 176.601 174.600 0.047 0.000 1.035 80 S CA 1.426 59.623 58.200 -0.005 0.000 1.014 80 S CB -0.510 62.686 63.200 -0.007 0.000 0.836 80 S HN 0.595 nan 8.310 nan 0.000 0.466 81 G N -0.121 108.733 108.800 0.090 0.000 2.430 81 G HA2 -0.051 3.911 3.960 0.003 0.000 0.216 81 G HA3 -0.051 3.911 3.960 0.003 0.000 0.216 81 G C 1.570 176.581 174.900 0.186 0.000 1.146 81 G CA 0.826 45.994 45.100 0.114 0.000 0.793 81 G HN 0.565 nan 8.290 nan 0.000 0.537 82 S N 0.655 116.529 115.700 0.290 0.000 2.382 82 S HA -0.110 4.362 4.470 0.003 0.000 0.228 82 S C 2.129 176.977 174.600 0.413 0.000 1.027 82 S CA 0.977 59.414 58.200 0.394 0.000 0.991 82 S CB -0.260 63.317 63.200 0.627 0.000 0.823 82 S HN 0.227 nan 8.310 nan 0.000 0.469 83 L N 2.260 123.722 121.223 0.399 0.000 2.046 83 L HA -0.071 4.270 4.340 0.003 0.000 0.208 83 L C 2.267 179.246 176.870 0.181 0.000 1.077 83 L CA 1.805 56.795 54.840 0.249 0.000 0.747 83 L CB -0.672 41.321 42.059 -0.110 0.000 0.896 83 L HN 0.142 nan 8.230 nan 0.000 0.432 84 E N -0.722 119.559 120.200 0.135 0.000 2.110 84 E HA -0.157 4.195 4.350 0.003 0.000 0.193 84 E C 2.226 178.909 176.600 0.138 0.000 0.988 84 E CA 1.518 57.985 56.400 0.113 0.000 0.804 84 E CB -0.247 29.502 29.700 0.082 0.000 0.745 84 E HN 0.440 nan 8.360 nan 0.000 0.458 85 V N 1.782 121.791 119.914 0.158 0.000 2.244 85 V HA -0.228 3.894 4.120 0.003 0.000 0.244 85 V C 2.473 178.690 176.094 0.205 0.000 1.042 85 V CA 1.332 63.723 62.300 0.152 0.000 1.006 85 V CB -0.467 31.431 31.823 0.125 0.000 0.641 85 V HN 0.204 nan 8.190 nan 0.000 0.446 86 I N -0.121 120.591 120.570 0.237 0.000 2.194 86 I HA -0.338 3.834 4.170 0.003 0.000 0.246 86 I C 2.731 179.076 176.117 0.380 0.000 1.093 86 I CA 2.004 63.503 61.300 0.332 0.000 1.355 86 I CB -0.513 37.685 38.000 0.329 0.000 1.046 86 I HN 0.274 nan 8.210 nan 0.000 0.413 87 R N 1.686 122.340 120.500 0.257 0.000 2.122 87 R HA -0.238 4.104 4.340 0.003 0.000 0.236 87 R C 2.256 178.643 176.300 0.146 0.000 1.129 87 R CA 2.008 58.216 56.100 0.180 0.000 0.925 87 R CB -0.348 30.038 30.300 0.144 0.000 0.850 87 R HN 0.176 nan 8.270 nan 0.000 0.431 88 K N -1.143 119.349 120.400 0.154 0.000 2.152 88 K HA -0.220 4.101 4.320 0.003 0.000 0.206 88 K C 1.888 178.572 176.600 0.140 0.000 1.048 88 K CA 1.579 57.942 56.287 0.127 0.000 0.933 88 K CB -0.345 32.227 32.500 0.119 0.000 0.721 88 K HN 0.381 nan 8.250 nan 0.000 0.447 89 W N 1.208 122.503 121.300 -0.008 0.000 2.378 89 W HA -0.175 4.486 4.660 0.002 0.000 0.313 89 W C 2.031 178.488 176.519 -0.103 0.000 1.197 89 W CA 1.860 59.187 57.345 -0.031 0.000 1.304 89 W CB -0.586 28.867 29.460 -0.012 0.000 1.148 89 W HN 0.016 nan 8.180 nan 0.000 0.494 90 A N 0.439 123.005 122.820 -0.423 0.000 1.940 90 A HA -0.273 4.048 4.320 0.003 0.000 0.219 90 A C 1.842 179.010 177.584 -0.694 0.000 1.176 90 A CA 2.224 53.621 52.037 -1.068 0.000 0.631 90 A CB -1.154 17.172 19.000 -1.124 0.000 0.814 90 A HN 0.399 nan 8.150 nan 0.000 0.446 91 E N 0.529 120.603 120.200 -0.208 0.000 2.136 91 E HA -0.222 4.130 4.350 0.003 0.000 0.202 91 E C 1.355 177.942 176.600 -0.021 0.000 1.019 91 E CA 2.009 58.420 56.400 0.019 0.000 0.819 91 E CB -0.275 29.453 29.700 0.046 0.000 0.739 91 E HN 0.669 nan 8.360 nan 0.000 0.458 92 K N -0.404 119.919 120.400 -0.128 0.000 2.469 92 K HA 0.243 4.564 4.320 0.003 0.000 0.201 92 K C -0.239 176.268 176.600 -0.155 0.000 1.028 92 K CA -0.132 56.097 56.287 -0.096 0.000 1.170 92 K CB 0.368 32.839 32.500 -0.049 0.000 0.874 92 K HN 0.144 nan 8.250 nan 0.000 0.507 93 I N 3.603 124.034 120.570 -0.232 0.000 2.306 93 I HA 0.152 4.324 4.170 0.003 0.000 0.288 93 I C -2.218 173.875 176.117 -0.040 0.000 1.036 93 I CA -2.714 58.459 61.300 -0.211 0.000 1.221 93 I CB 0.862 38.618 38.000 -0.407 0.000 1.385 93 I HN -0.178 nan 8.210 nan 0.000 0.472 94 P HA -0.056 nan 4.420 nan 0.000 0.257 94 P C 0.912 178.225 177.300 0.021 0.000 1.162 94 P CA 0.997 64.099 63.100 0.004 0.000 0.762 94 P CB 0.519 32.217 31.700 -0.003 0.000 0.753 95 G N 3.125 111.941 108.800 0.026 0.000 2.313 95 G HA2 -0.359 3.603 3.960 0.003 0.000 0.215 95 G HA3 -0.359 3.603 3.960 0.003 0.000 0.215 95 G C 0.752 175.660 174.900 0.012 0.000 1.023 95 G CA 0.150 45.258 45.100 0.013 0.000 0.626 95 G HN 0.460 nan 8.290 nan 0.000 0.503 96 F N 2.464 122.366 119.950 -0.079 0.000 2.102 96 F HA 0.265 4.793 4.527 0.002 0.000 0.298 96 F C 2.755 178.517 175.800 -0.063 0.000 1.105 96 F CA 2.789 60.737 58.000 -0.087 0.000 1.239 96 F CB -0.310 38.606 39.000 -0.141 0.000 0.991 96 F HN 0.363 nan 8.300 nan 0.000 0.474 97 A N -0.498 122.341 122.820 0.030 0.000 2.015 97 A HA -0.129 4.192 4.320 0.003 0.000 0.219 97 A C 1.972 179.497 177.584 -0.099 0.000 1.163 97 A CA 1.295 53.310 52.037 -0.037 0.000 0.646 97 A CB -0.733 18.291 19.000 0.040 0.000 0.806 97 A HN 0.481 nan 8.150 nan 0.000 0.448 98 E N -0.516 119.634 120.200 -0.083 0.000 2.516 98 E HA 0.068 4.419 4.350 0.003 0.000 0.199 98 E C -0.067 176.461 176.600 -0.120 0.000 1.069 98 E CA -0.016 56.337 56.400 -0.079 0.000 0.876 98 E CB -0.121 29.550 29.700 -0.047 0.000 0.843 98 E HN 0.556 nan 8.360 nan 0.000 0.530 99 L N 0.246 121.345 121.223 -0.207 0.000 2.416 99 L HA 0.140 4.482 4.340 0.003 0.000 0.263 99 L C 0.799 177.549 176.870 -0.200 0.000 1.065 99 L CA -0.569 54.133 54.840 -0.229 0.000 0.798 99 L CB 1.200 43.041 42.059 -0.363 0.000 1.267 99 L HN -0.057 nan 8.230 nan 0.000 0.467 100 S N 0.281 115.885 115.700 -0.161 0.000 2.576 100 S HA 0.176 4.648 4.470 0.003 0.000 0.276 100 S C -1.929 172.592 174.600 -0.131 0.000 1.339 100 S CA -0.915 57.213 58.200 -0.119 0.000 1.039 100 S CB 1.144 64.291 63.200 -0.088 0.000 0.902 100 S HN 0.359 nan 8.310 nan 0.000 0.516 101 P HA -0.056 nan 4.420 nan 0.000 0.215 101 P C 1.584 178.849 177.300 -0.059 0.000 1.157 101 P CA 1.994 65.051 63.100 -0.072 0.000 0.868 101 P CB -0.202 31.472 31.700 -0.042 0.000 0.788 102 A N -0.254 122.536 122.820 -0.050 0.000 1.933 102 A HA -0.215 4.106 4.320 0.003 0.000 0.218 102 A C 1.976 179.537 177.584 -0.039 0.000 1.175 102 A CA 2.055 54.072 52.037 -0.035 0.000 0.628 102 A CB -1.418 17.562 19.000 -0.033 0.000 0.814 102 A HN 0.091 nan 8.150 nan 0.000 0.444 103 D N -0.428 119.929 120.400 -0.071 0.000 2.144 103 D HA -0.124 4.518 4.640 0.003 0.000 0.200 103 D C 2.222 178.474 176.300 -0.080 0.000 0.978 103 D CA 1.327 55.281 54.000 -0.077 0.000 0.833 103 D CB -0.348 40.391 40.800 -0.102 0.000 0.961 103 D HN 0.635 nan 8.370 nan 0.000 0.470 104 Q N 0.340 120.047 119.800 -0.156 0.000 2.016 104 Q HA -0.133 4.209 4.340 0.003 0.000 0.200 104 Q C 1.690 177.765 176.000 0.126 0.000 0.978 104 Q CA 1.032 56.757 55.803 -0.132 0.000 0.833 104 Q CB 0.016 28.577 28.738 -0.296 0.000 0.895 104 Q HN 0.228 nan 8.270 nan 0.000 0.427 105 D N 0.756 121.196 120.400 0.067 0.000 2.126 105 D HA -0.194 4.448 4.640 0.003 0.000 0.190 105 D C 1.867 178.222 176.300 0.093 0.000 1.001 105 D CA 1.028 55.077 54.000 0.081 0.000 0.841 105 D CB -0.266 40.557 40.800 0.038 0.000 0.949 105 D HN 0.086 nan 8.370 nan 0.000 0.446 106 L N 0.616 121.878 121.223 0.065 0.000 2.046 106 L HA -0.118 4.224 4.340 0.003 0.000 0.208 106 L C 2.291 179.225 176.870 0.107 0.000 1.077 106 L CA 1.345 56.226 54.840 0.068 0.000 0.747 106 L CB -0.576 41.504 42.059 0.035 0.000 0.896 106 L HN 0.046 nan 8.230 nan 0.000 0.432 107 L N -1.946 119.360 121.223 0.138 0.000 2.056 107 L HA -0.186 4.156 4.340 0.003 0.000 0.207 107 L C 2.354 179.353 176.870 0.215 0.000 1.078 107 L CA 0.459 55.408 54.840 0.182 0.000 0.749 107 L CB -0.555 41.648 42.059 0.241 0.000 0.901 107 L HN 0.263 nan 8.230 nan 0.000 0.433 108 L N -0.130 121.240 121.223 0.246 0.000 2.027 108 L HA -0.167 4.175 4.340 0.003 0.000 0.206 108 L C 2.527 179.539 176.870 0.236 0.000 1.074 108 L CA 1.708 56.700 54.840 0.252 0.000 0.745 108 L CB -0.772 41.437 42.059 0.250 0.000 0.898 108 L HN 0.231 nan 8.230 nan 0.000 0.433 109 E N -1.198 119.106 120.200 0.173 0.000 2.118 109 E HA -0.182 4.170 4.350 0.003 0.000 0.195 109 E C 2.016 178.724 176.600 0.180 0.000 0.992 109 E CA 1.456 57.941 56.400 0.141 0.000 0.804 109 E CB -0.008 29.744 29.700 0.088 0.000 0.741 109 E HN 0.391 nan 8.360 nan 0.000 0.458 110 S N -0.410 115.390 115.700 0.167 0.000 2.527 110 S HA 0.077 4.548 4.470 0.003 0.000 0.222 110 S C 1.472 176.176 174.600 0.173 0.000 0.985 110 S CA 0.566 58.858 58.200 0.152 0.000 0.921 110 S CB 0.556 63.828 63.200 0.119 0.000 0.772 110 S HN 0.287 nan 8.310 nan 0.000 0.529 111 A N -0.194 122.754 122.820 0.212 0.000 2.469 111 A HA 0.399 4.721 4.320 0.003 0.000 0.245 111 A C 1.256 178.981 177.584 0.236 0.000 1.221 111 A CA -0.451 51.704 52.037 0.197 0.000 0.946 111 A CB -0.439 18.672 19.000 0.184 0.000 1.049 111 A HN 0.414 nan 8.150 nan 0.000 0.529 112 F N 0.767 120.809 119.950 0.154 0.000 2.063 112 F HA -0.253 4.276 4.527 0.003 0.000 0.298 112 F C 1.603 177.533 175.800 0.217 0.000 1.109 112 F CA 2.022 60.126 58.000 0.174 0.000 1.212 112 F CB -0.212 38.875 39.000 0.145 0.000 0.973 112 F HN 0.200 nan 8.300 nan 0.000 0.480 113 L N 0.928 122.128 121.223 -0.039 0.000 2.017 113 L HA -0.200 4.142 4.340 0.003 0.000 0.208 113 L C 2.415 179.307 176.870 0.038 0.000 1.073 113 L CA 1.898 56.685 54.840 -0.089 0.000 0.745 113 L CB -1.509 40.640 42.059 0.151 0.000 0.894 113 L HN 0.281 nan 8.230 nan 0.000 0.432 114 E N -0.782 119.454 120.200 0.059 0.000 2.049 114 E HA -0.253 4.098 4.350 0.003 0.000 0.198 114 E C 2.293 178.902 176.600 0.016 0.000 1.007 114 E CA 1.474 57.901 56.400 0.045 0.000 0.809 114 E CB -0.234 29.493 29.700 0.045 0.000 0.749 114 E HN 0.398 nan 8.360 nan 0.000 0.450 115 L N -0.132 121.091 121.223 -0.001 0.000 2.027 115 L HA -0.145 4.197 4.340 0.003 0.000 0.206 115 L C 2.396 179.231 176.870 -0.058 0.000 1.074 115 L CA 0.901 55.716 54.840 -0.043 0.000 0.745 115 L CB -0.505 41.551 42.059 -0.005 0.000 0.898 115 L HN 0.160 nan 8.230 nan 0.000 0.433 116 F N 1.269 121.050 119.950 -0.281 0.000 2.045 116 F HA -0.334 4.194 4.527 0.002 0.000 0.297 116 F C 2.293 178.020 175.800 -0.122 0.000 1.114 116 F CA 1.941 59.783 58.000 -0.264 0.000 1.207 116 F CB -0.323 38.366 39.000 -0.517 0.000 0.964 116 F HN -0.110 nan 8.300 nan 0.000 0.486 117 I N -0.507 120.013 120.570 -0.084 0.000 2.226 117 I HA -0.274 3.898 4.170 0.003 0.000 0.245 117 I C 2.307 178.383 176.117 -0.068 0.000 1.100 117 I CA 1.091 62.300 61.300 -0.153 0.000 1.374 117 I CB -0.572 37.457 38.000 0.049 0.000 1.057 117 I HN 0.283 nan 8.210 nan 0.000 0.413 118 L N 0.863 122.107 121.223 0.035 0.000 2.017 118 L HA -0.171 4.170 4.340 0.003 0.000 0.208 118 L C 2.602 179.609 176.870 0.228 0.000 1.073 118 L CA 1.827 56.788 54.840 0.202 0.000 0.745 118 L CB -0.641 41.477 42.059 0.097 0.000 0.894 118 L HN 0.068 nan 8.230 nan 0.000 0.432 119 R N -1.183 119.369 120.500 0.087 0.000 2.081 119 R HA -0.157 4.185 4.340 0.003 0.000 0.235 119 R C 2.148 178.412 176.300 -0.060 0.000 1.131 119 R CA 1.545 57.701 56.100 0.093 0.000 0.960 119 R CB -0.630 29.636 30.300 -0.056 0.000 0.856 119 R HN 0.313 nan 8.270 nan 0.000 0.436 120 L N 0.761 121.827 121.223 -0.262 0.000 1.976 120 L HA -0.103 4.238 4.340 0.003 0.000 0.209 120 L C 2.290 178.981 176.870 -0.298 0.000 1.071 120 L CA 2.134 56.711 54.840 -0.437 0.000 0.746 120 L CB -0.894 40.703 42.059 -0.771 0.000 0.890 120 L HN 0.145 nan 8.230 nan 0.000 0.432 121 A N -1.374 121.345 122.820 -0.168 0.000 1.927 121 A HA -0.350 3.971 4.320 0.003 0.000 0.220 121 A C 2.341 179.922 177.584 -0.006 0.000 1.185 121 A CA 2.345 54.345 52.037 -0.061 0.000 0.639 121 A CB -1.389 17.727 19.000 0.192 0.000 0.820 121 A HN 0.673 nan 8.150 nan 0.000 0.451 122 Y N 0.795 121.031 120.300 -0.106 0.000 2.314 122 Y HA -0.114 4.438 4.550 0.003 0.000 0.293 122 Y C 2.406 178.207 175.900 -0.164 0.000 1.129 122 Y CA 1.744 59.728 58.100 -0.194 0.000 1.201 122 Y CB -0.097 37.991 38.460 -0.621 0.000 0.999 122 Y HN 0.521 nan 8.280 nan 0.000 0.541 123 R N -1.188 119.173 120.500 -0.231 0.000 2.335 123 R HA 0.282 4.623 4.340 0.003 0.000 0.210 123 R C 0.392 176.550 176.300 -0.235 0.000 0.892 123 R CA 0.194 56.107 56.100 -0.312 0.000 1.048 123 R CB -0.258 29.889 30.300 -0.255 0.000 1.067 123 R HN 0.005 nan 8.270 nan 0.000 0.524 124 S N 1.444 117.000 115.700 -0.240 0.000 2.572 124 S HA 0.138 4.610 4.470 0.003 0.000 0.279 124 S C -0.432 174.044 174.600 -0.206 0.000 1.341 124 S CA -0.181 57.858 58.200 -0.269 0.000 1.043 124 S CB 1.098 64.085 63.200 -0.354 0.000 0.887 124 S HN 0.212 nan 8.310 nan 0.000 0.516 125 K N 3.442 123.728 120.400 -0.189 0.000 2.296 125 K HA 0.233 4.555 4.320 0.003 0.000 0.257 125 K C -1.745 174.741 176.600 -0.189 0.000 1.088 125 K CA -1.880 54.316 56.287 -0.153 0.000 0.980 125 K CB 0.935 33.372 32.500 -0.106 0.000 1.430 125 K HN 0.331 nan 8.250 nan 0.000 0.441 126 P HA -0.177 nan 4.420 nan 0.000 0.217 126 P C 1.286 178.490 177.300 -0.160 0.000 1.150 126 P CA 1.121 64.081 63.100 -0.234 0.000 0.832 126 P CB 0.306 31.833 31.700 -0.289 0.000 0.787 127 G N 1.101 109.822 108.800 -0.132 0.000 2.446 127 G HA2 -0.245 3.717 3.960 0.003 0.000 0.217 127 G HA3 -0.245 3.717 3.960 0.003 0.000 0.217 127 G C 1.367 176.233 174.900 -0.055 0.000 1.168 127 G CA 0.569 45.621 45.100 -0.081 0.000 0.771 127 G HN 0.355 nan 8.290 nan 0.000 0.551 128 E N 0.262 120.430 120.200 -0.055 0.000 2.502 128 E HA 0.245 4.597 4.350 0.003 0.000 0.194 128 E C 1.616 178.196 176.600 -0.033 0.000 1.062 128 E CA 0.159 56.553 56.400 -0.010 0.000 0.867 128 E CB -0.008 29.690 29.700 -0.002 0.000 0.888 128 E HN 0.422 nan 8.360 nan 0.000 0.510 129 G N 2.380 111.102 108.800 -0.131 0.000 2.221 129 G HA2 -0.317 3.645 3.960 0.003 0.000 0.265 129 G HA3 -0.317 3.645 3.960 0.003 0.000 0.265 129 G C -0.165 174.539 174.900 -0.326 0.000 1.041 129 G CA 0.302 45.224 45.100 -0.297 0.000 0.807 129 G HN 0.156 nan 8.290 nan 0.000 0.502 130 K N -0.595 119.713 120.400 -0.152 0.000 2.159 130 K HA 0.664 4.985 4.320 0.003 0.000 0.266 130 K C 0.008 176.501 176.600 -0.178 0.000 0.975 130 K CA -0.719 55.529 56.287 -0.064 0.000 0.865 130 K CB 1.483 33.961 32.500 -0.037 0.000 1.087 130 K HN 0.133 nan 8.250 nan 0.000 0.446 131 L N 4.415 125.533 121.223 -0.176 0.000 2.296 131 L HA 0.476 4.817 4.340 0.003 0.000 0.286 131 L C -0.480 176.117 176.870 -0.455 0.000 1.023 131 L CA -0.402 54.179 54.840 -0.432 0.000 0.812 131 L CB 1.106 42.848 42.059 -0.530 0.000 1.223 131 L HN 0.463 nan 8.230 nan 0.000 0.421 132 I N 3.403 123.646 120.570 -0.545 0.000 2.390 132 I HA 0.332 4.504 4.170 0.003 0.000 0.283 132 I C -0.476 175.385 176.117 -0.425 0.000 1.016 132 I CA -0.292 60.792 61.300 -0.360 0.000 1.151 132 I CB 0.737 38.581 38.000 -0.260 0.000 1.293 132 I HN 0.354 nan 8.210 nan 0.000 0.458 133 F N 3.573 123.449 119.950 -0.124 0.000 2.368 133 F HA 0.197 4.726 4.527 0.003 0.000 0.315 133 F C 1.615 177.379 175.800 -0.059 0.000 1.145 133 F CA -0.265 57.683 58.000 -0.086 0.000 1.095 133 F CB 0.700 39.699 39.000 -0.002 0.000 1.286 133 F HN 0.470 nan 8.300 nan 0.000 0.530 134 C N -0.038 119.381 119.300 0.198 0.000 2.425 134 C HA -0.161 4.300 4.460 0.003 0.000 0.277 134 C C 2.862 177.913 174.990 0.101 0.000 1.280 134 C CA 1.529 60.610 59.018 0.106 0.000 1.744 134 C CB -1.357 26.467 27.740 0.141 0.000 1.989 134 C HN 0.936 nan 8.230 nan 0.000 0.491 135 S N 0.159 115.943 115.700 0.141 0.000 2.500 135 S HA 0.154 4.626 4.470 0.003 0.000 0.239 135 S C 1.593 176.231 174.600 0.063 0.000 0.989 135 S CA 1.413 59.670 58.200 0.095 0.000 0.951 135 S CB -0.617 62.641 63.200 0.096 0.000 0.759 135 S HN 1.185 nan 8.310 nan 0.000 0.523 136 G N 0.105 108.944 108.800 0.066 0.000 2.176 136 G HA2 -0.250 3.712 3.960 0.003 0.000 0.253 136 G HA3 -0.250 3.712 3.960 0.003 0.000 0.253 136 G C -0.078 174.813 174.900 -0.015 0.000 0.979 136 G CA 0.110 45.211 45.100 0.002 0.000 0.641 136 G HN 0.656 nan 8.290 nan 0.000 0.530 137 L N 1.157 122.416 121.223 0.060 0.000 2.514 137 L HA 0.521 4.863 4.340 0.003 0.000 0.280 137 L C 0.461 177.393 176.870 0.102 0.000 1.223 137 L CA 0.232 55.108 54.840 0.060 0.000 0.864 137 L CB 1.209 43.312 42.059 0.075 0.000 1.118 137 L HN 0.110 nan 8.230 nan 0.000 0.494 138 V N 6.373 126.272 119.914 -0.025 0.000 2.409 138 V HA 0.464 4.585 4.120 0.003 0.000 0.291 138 V C -0.392 175.862 176.094 0.267 0.000 1.020 138 V CA -0.652 61.638 62.300 -0.017 0.000 0.848 138 V CB 1.441 32.987 31.823 -0.463 0.000 0.990 138 V HN 0.481 nan 8.190 nan 0.000 0.430 139 L N 3.412 124.859 121.223 0.372 0.000 2.354 139 L HA 0.581 4.922 4.340 0.003 0.000 0.264 139 L C -0.210 176.892 176.870 0.386 0.000 1.008 139 L CA -0.742 54.334 54.840 0.393 0.000 0.819 139 L CB 1.713 43.966 42.059 0.323 0.000 1.339 139 L HN 0.741 nan 8.230 nan 0.000 0.420 140 H N 1.047 120.183 119.070 0.110 0.000 2.607 140 H HA 0.218 4.776 4.556 0.003 0.000 0.367 140 H C 1.287 176.633 175.328 0.030 0.000 1.181 140 H CA 0.377 56.456 56.048 0.052 0.000 1.402 140 H CB 1.038 30.642 29.762 -0.262 0.000 1.474 140 H HN 0.530 nan 8.280 nan 0.000 0.596 141 R N 2.490 122.798 120.500 -0.320 0.000 2.113 141 R HA -0.169 4.173 4.340 0.003 0.000 0.244 141 R C 1.418 177.795 176.300 0.128 0.000 1.142 141 R CA 2.263 58.307 56.100 -0.093 0.000 0.953 141 R CB -0.422 29.786 30.300 -0.152 0.000 0.860 141 R HN 0.742 nan 8.270 nan 0.000 0.438 142 L N 0.375 121.819 121.223 0.368 0.000 2.465 142 L HA -0.078 4.264 4.340 0.003 0.000 0.224 142 L C 2.202 179.151 176.870 0.132 0.000 1.145 142 L CA 0.794 55.768 54.840 0.223 0.000 0.834 142 L CB -0.163 42.008 42.059 0.186 0.000 0.944 142 L HN 0.338 nan 8.230 nan 0.000 0.451 143 Q N -1.364 118.504 119.800 0.115 0.000 2.398 143 Q HA -0.037 4.305 4.340 0.003 0.000 0.204 143 Q C 2.049 178.100 176.000 0.085 0.000 0.932 143 Q CA 0.657 56.480 55.803 0.033 0.000 0.916 143 Q CB 0.247 28.994 28.738 0.016 0.000 1.024 143 Q HN 0.575 nan 8.270 nan 0.000 0.504 144 C N -0.380 119.008 119.300 0.146 0.000 2.634 144 C HA 0.250 4.712 4.460 0.003 0.000 0.268 144 C C 2.548 177.719 174.990 0.302 0.000 1.322 144 C CA 0.162 59.342 59.018 0.271 0.000 1.737 144 C CB -0.546 27.280 27.740 0.143 0.000 1.976 144 C HN 0.534 nan 8.230 nan 0.000 0.547 145 A N 1.226 124.149 122.820 0.171 0.000 1.933 145 A HA -0.203 4.119 4.320 0.003 0.000 0.218 145 A C 2.152 179.808 177.584 0.119 0.000 1.175 145 A CA 1.670 53.798 52.037 0.151 0.000 0.628 145 A CB -0.438 18.623 19.000 0.101 0.000 0.814 145 A HN 0.478 nan 8.150 nan 0.000 0.444 146 R N -0.493 120.046 120.500 0.066 0.000 2.148 146 R HA -0.019 4.322 4.340 0.003 0.000 0.227 146 R C 1.985 178.284 176.300 -0.001 0.000 1.103 146 R CA 1.466 57.572 56.100 0.009 0.000 0.983 146 R CB -0.535 29.726 30.300 -0.065 0.000 0.874 146 R HN 0.474 nan 8.270 nan 0.000 0.451 147 G N -1.917 106.913 108.800 0.051 0.000 2.556 147 G HA2 -0.069 3.893 3.960 0.003 0.000 0.209 147 G HA3 -0.069 3.893 3.960 0.003 0.000 0.209 147 G C 0.903 175.612 174.900 -0.319 0.000 1.159 147 G CA -0.138 44.895 45.100 -0.112 0.000 0.828 147 G HN 0.242 nan 8.290 nan 0.000 0.553 148 F N 1.682 121.683 119.950 0.085 0.000 2.558 148 F HA 0.293 4.821 4.527 0.002 0.000 0.298 148 F C 2.115 178.019 175.800 0.174 0.000 1.119 148 F CA 0.349 58.487 58.000 0.231 0.000 1.451 148 F CB -0.256 38.965 39.000 0.368 0.000 1.091 148 F HN 0.363 nan 8.300 nan 0.000 0.563 149 G N 0.842 109.761 108.800 0.197 0.000 2.598 149 G HA2 -0.388 3.574 3.960 0.003 0.000 0.269 149 G HA3 -0.388 3.574 3.960 0.003 0.000 0.269 149 G C 0.491 175.519 174.900 0.213 0.000 1.289 149 G CA 0.391 45.571 45.100 0.134 0.000 0.926 149 G HN 0.240 nan 8.290 nan 0.000 0.567 150 D N -0.980 119.517 120.400 0.161 0.000 2.228 150 D HA -0.089 4.552 4.640 0.003 0.000 0.203 150 D C 1.695 178.159 176.300 0.274 0.000 0.988 150 D CA 1.879 55.983 54.000 0.172 0.000 0.864 150 D CB -0.144 40.729 40.800 0.122 0.000 0.928 150 D HN 0.490 nan 8.370 nan 0.000 0.469 151 W N 1.061 122.445 121.300 0.139 0.000 2.308 151 W HA -0.184 4.477 4.660 0.002 0.000 0.301 151 W C 1.913 178.540 176.519 0.180 0.000 1.220 151 W CA 0.690 58.146 57.345 0.185 0.000 1.240 151 W CB -0.743 28.888 29.460 0.285 0.000 1.142 151 W HN 0.032 nan 8.180 nan 0.000 0.521 152 I N 0.835 121.509 120.570 0.173 0.000 2.493 152 I HA -0.259 3.913 4.170 0.003 0.000 0.254 152 I C 1.833 177.900 176.117 -0.083 0.000 1.160 152 I CA 1.912 63.146 61.300 -0.109 0.000 1.445 152 I CB -0.486 37.445 38.000 -0.115 0.000 1.086 152 I HN -0.208 nan 8.210 nan 0.000 0.433 153 D N -0.671 119.741 120.400 0.020 0.000 2.144 153 D HA -0.140 4.502 4.640 0.003 0.000 0.200 153 D C 2.327 178.638 176.300 0.019 0.000 0.978 153 D CA 1.210 55.217 54.000 0.012 0.000 0.833 153 D CB -0.149 40.679 40.800 0.047 0.000 0.961 153 D HN 0.232 nan 8.370 nan 0.000 0.470 154 S N -0.486 115.256 115.700 0.069 0.000 2.406 154 S HA 0.027 4.499 4.470 0.003 0.000 0.228 154 S C 2.009 176.659 174.600 0.085 0.000 1.020 154 S CA 0.196 58.463 58.200 0.112 0.000 0.965 154 S CB -0.021 63.314 63.200 0.224 0.000 0.798 154 S HN 0.144 nan 8.310 nan 0.000 0.488 155 I N 0.988 121.543 120.570 -0.025 0.000 2.233 155 I HA -0.146 4.025 4.170 0.003 0.000 0.243 155 I C 2.003 178.098 176.117 -0.037 0.000 1.093 155 I CA 0.970 62.225 61.300 -0.074 0.000 1.380 155 I CB -0.245 37.550 38.000 -0.342 0.000 1.067 155 I HN 0.270 nan 8.210 nan 0.000 0.413 156 L N 0.443 121.599 121.223 -0.111 0.000 2.046 156 L HA -0.214 4.127 4.340 0.003 0.000 0.208 156 L C 2.850 179.663 176.870 -0.094 0.000 1.077 156 L CA 1.309 56.066 54.840 -0.139 0.000 0.747 156 L CB -0.792 41.175 42.059 -0.154 0.000 0.896 156 L HN 0.241 nan 8.230 nan 0.000 0.432 157 A N 0.261 123.067 122.820 -0.023 0.000 1.859 157 A HA -0.321 4.001 4.320 0.003 0.000 0.217 157 A C 2.200 179.805 177.584 0.035 0.000 1.198 157 A CA 2.172 54.215 52.037 0.009 0.000 0.629 157 A CB -1.067 17.965 19.000 0.053 0.000 0.830 157 A HN 0.443 nan 8.150 nan 0.000 0.446 158 F N 1.007 120.925 119.950 -0.052 0.000 2.216 158 F HA -0.099 4.429 4.527 0.002 0.000 0.300 158 F C 2.626 178.393 175.800 -0.055 0.000 1.085 158 F CA 1.643 59.624 58.000 -0.031 0.000 1.326 158 F CB -0.381 38.613 39.000 -0.010 0.000 1.027 158 F HN 0.256 nan 8.300 nan 0.000 0.497 159 S N 1.082 116.658 115.700 -0.207 0.000 2.368 159 S HA -0.217 4.255 4.470 0.003 0.000 0.224 159 S C 2.305 176.612 174.600 -0.489 0.000 1.029 159 S CA 1.179 59.148 58.200 -0.386 0.000 0.988 159 S CB -0.552 62.450 63.200 -0.330 0.000 0.838 159 S HN 0.655 nan 8.310 nan 0.000 0.462 160 R N 0.589 120.872 120.500 -0.363 0.000 2.235 160 R HA 0.125 4.467 4.340 0.003 0.000 0.213 160 R C 2.287 178.479 176.300 -0.181 0.000 1.059 160 R CA 1.410 57.328 56.100 -0.305 0.000 0.997 160 R CB -0.622 29.553 30.300 -0.208 0.000 0.884 160 R HN 0.436 nan 8.270 nan 0.000 0.462 161 S N 1.142 116.722 115.700 -0.201 0.000 2.348 161 S HA -0.038 4.434 4.470 0.003 0.000 0.219 161 S C 2.006 176.510 174.600 -0.161 0.000 1.033 161 S CA 0.507 58.619 58.200 -0.146 0.000 0.974 161 S CB -0.266 62.872 63.200 -0.103 0.000 0.868 161 S HN 0.409 nan 8.310 nan 0.000 0.459 162 L N 0.801 121.832 121.223 -0.320 0.000 2.034 162 L HA -0.234 4.108 4.340 0.003 0.000 0.217 162 L C 2.660 179.563 176.870 0.056 0.000 1.077 162 L CA 2.202 56.948 54.840 -0.156 0.000 0.769 162 L CB -0.787 41.162 42.059 -0.184 0.000 0.890 162 L HN 0.474 nan 8.230 nan 0.000 0.435 163 H N -1.207 117.776 119.070 -0.145 0.000 2.421 163 H HA -0.110 4.447 4.556 0.002 0.000 0.298 163 H C 2.523 177.805 175.328 -0.076 0.000 1.087 163 H CA 1.299 57.280 56.048 -0.112 0.000 1.330 163 H CB -0.276 29.398 29.762 -0.146 0.000 1.388 163 H HN 0.262 nan 8.280 nan 0.000 0.526 164 S N 0.112 115.839 115.700 0.044 0.000 2.368 164 S HA -0.082 4.390 4.470 0.003 0.000 0.224 164 S C 1.858 176.463 174.600 0.007 0.000 1.029 164 S CA 0.594 58.801 58.200 0.011 0.000 0.988 164 S CB -0.161 63.037 63.200 -0.004 0.000 0.838 164 S HN 0.163 nan 8.310 nan 0.000 0.462 165 L N 1.473 122.701 121.223 0.009 0.000 2.549 165 L HA 0.164 4.506 4.340 0.003 0.000 0.230 165 L C 0.617 177.496 176.870 0.016 0.000 1.162 165 L CA 0.740 55.589 54.840 0.014 0.000 0.834 165 L CB -1.720 40.351 42.059 0.019 0.000 0.947 165 L HN 0.369 nan 8.230 nan 0.000 0.452 166 L N -0.220 121.008 121.223 0.007 0.000 3.895 166 L HA -0.230 4.111 4.340 0.003 0.000 0.511 166 L C -0.257 176.624 176.870 0.019 0.000 1.222 166 L CA -0.232 54.602 54.840 -0.010 0.000 0.739 166 L CB -1.216 40.834 42.059 -0.015 0.000 1.425 166 L HN -0.126 nan 8.230 nan 0.000 0.817 167 V N 1.025 120.974 119.914 0.057 0.000 2.408 167 V HA 0.136 4.258 4.120 0.003 0.000 0.267 167 V C 0.598 176.762 176.094 0.117 0.000 1.047 167 V CA -0.260 62.093 62.300 0.089 0.000 0.937 167 V CB 1.442 33.322 31.823 0.096 0.000 0.999 167 V HN 0.536 nan 8.190 nan 0.000 0.472 168 D N 4.161 124.619 120.400 0.096 0.000 2.354 168 D HA 0.248 4.889 4.640 0.003 0.000 0.247 168 D C 1.133 177.468 176.300 0.057 0.000 1.138 168 D CA -0.612 53.443 54.000 0.093 0.000 0.958 168 D CB 1.174 42.034 40.800 0.101 0.000 1.144 168 D HN 0.087 nan 8.370 nan 0.000 0.458 169 V N 1.327 121.270 119.914 0.048 0.000 2.250 169 V HA -0.226 3.896 4.120 0.003 0.000 0.253 169 V C -0.791 175.237 176.094 -0.110 0.000 1.065 169 V CA 2.364 64.655 62.300 -0.014 0.000 1.039 169 V CB -1.655 30.195 31.823 0.045 0.000 0.647 169 V HN 0.676 nan 8.190 nan 0.000 0.446 170 P HA -0.098 nan 4.420 nan 0.000 0.215 170 P C 1.732 178.837 177.300 -0.326 0.000 1.157 170 P CA 2.023 64.912 63.100 -0.351 0.000 0.863 170 P CB -0.227 31.026 31.700 -0.745 0.000 0.787 171 A N -0.256 122.403 122.820 -0.268 0.000 1.849 171 A HA -0.260 4.061 4.320 0.003 0.000 0.217 171 A C 2.170 179.693 177.584 -0.102 0.000 1.202 171 A CA 2.002 53.998 52.037 -0.069 0.000 0.629 171 A CB -2.000 17.045 19.000 0.076 0.000 0.834 171 A HN 0.155 nan 8.150 nan 0.000 0.447 172 F N 0.893 120.666 119.950 -0.295 0.000 2.141 172 F HA -0.293 4.236 4.527 0.003 0.000 0.300 172 F C 2.487 178.062 175.800 -0.375 0.000 1.079 172 F CA 1.714 59.445 58.000 -0.449 0.000 1.264 172 F CB -0.309 38.181 39.000 -0.850 0.000 1.011 172 F HN 0.263 nan 8.300 nan 0.000 0.487 173 A N -1.032 121.660 122.820 -0.213 0.000 1.930 173 A HA -0.175 4.146 4.320 0.003 0.000 0.217 173 A C 2.290 179.828 177.584 -0.077 0.000 1.175 173 A CA 1.572 53.533 52.037 -0.127 0.000 0.627 173 A CB -1.552 17.435 19.000 -0.023 0.000 0.815 173 A HN 0.558 nan 8.150 nan 0.000 0.443 174 C N -0.873 118.359 119.300 -0.112 0.000 2.453 174 C HA -0.004 4.458 4.460 0.003 0.000 0.277 174 C C 2.487 177.405 174.990 -0.119 0.000 1.262 174 C CA 0.623 59.594 59.018 -0.078 0.000 1.718 174 C CB -1.503 26.202 27.740 -0.059 0.000 2.031 174 C HN 0.626 nan 8.230 nan 0.000 0.480 175 L N 1.749 122.838 121.223 -0.222 0.000 1.951 175 L HA -0.267 4.074 4.340 0.003 0.000 0.222 175 L C 2.874 179.584 176.870 -0.266 0.000 1.078 175 L CA 2.692 57.373 54.840 -0.265 0.000 0.778 175 L CB -0.969 40.852 42.059 -0.397 0.000 0.893 175 L HN 0.528 nan 8.230 nan 0.000 0.436 176 S N -0.173 115.247 115.700 -0.467 0.000 2.365 176 S HA -0.247 4.225 4.470 0.003 0.000 0.225 176 S C 2.115 176.801 174.600 0.144 0.000 1.039 176 S CA 1.149 59.187 58.200 -0.270 0.000 1.033 176 S CB -0.872 62.009 63.200 -0.533 0.000 0.887 176 S HN 0.490 nan 8.310 nan 0.000 0.447 177 A N 2.510 125.473 122.820 0.238 0.000 1.884 177 A HA -0.090 4.232 4.320 0.003 0.000 0.219 177 A C 2.363 179.991 177.584 0.074 0.000 1.197 177 A CA 1.919 54.060 52.037 0.173 0.000 0.637 177 A CB -1.168 17.864 19.000 0.053 0.000 0.827 177 A HN 0.536 nan 8.150 nan 0.000 0.450 178 L N -0.617 120.622 121.223 0.027 0.000 2.079 178 L HA -0.197 4.145 4.340 0.003 0.000 0.210 178 L C 2.533 179.425 176.870 0.037 0.000 1.081 178 L CA 1.272 56.124 54.840 0.019 0.000 0.752 178 L CB -0.644 41.412 42.059 -0.005 0.000 0.896 178 L HN 0.282 nan 8.230 nan 0.000 0.433 179 V N -0.147 119.788 119.914 0.034 0.000 2.392 179 V HA -0.291 3.831 4.120 0.003 0.000 0.249 179 V C 2.308 178.462 176.094 0.101 0.000 1.059 179 V CA 1.726 64.056 62.300 0.050 0.000 1.051 179 V CB -0.350 31.483 31.823 0.017 0.000 0.658 179 V HN 0.328 nan 8.190 nan 0.000 0.455 180 L N -0.518 120.792 121.223 0.144 0.000 2.068 180 L HA 0.183 4.525 4.340 0.003 0.000 0.204 180 L C 1.084 178.028 176.870 0.123 0.000 1.076 180 L CA 1.600 56.531 54.840 0.153 0.000 0.753 180 L CB -0.127 42.008 42.059 0.126 0.000 0.910 180 L HN 0.191 nan 8.230 nan 0.000 0.439 181 I N 0.528 121.153 120.570 0.091 0.000 2.281 181 I HA 0.295 4.467 4.170 0.003 0.000 0.293 181 I C -0.065 176.092 176.117 0.066 0.000 1.085 181 I CA 0.191 61.544 61.300 0.089 0.000 1.257 181 I CB 0.344 38.389 38.000 0.075 0.000 1.430 181 I HN 0.097 nan 8.210 nan 0.000 0.489 182 T N 2.949 117.545 114.554 0.069 0.000 2.886 182 T HA 0.161 4.512 4.350 0.003 0.000 0.330 182 T C -1.299 173.433 174.700 0.054 0.000 1.488 182 T CA -0.768 61.365 62.100 0.055 0.000 1.054 182 T CB 1.411 70.312 68.868 0.055 0.000 1.348 182 T HN 0.537 nan 8.240 nan 0.000 0.489 183 D N 1.638 122.064 120.400 0.044 0.000 2.455 183 D HA 0.321 4.963 4.640 0.003 0.000 0.241 183 D C -0.132 176.201 176.300 0.055 0.000 1.138 183 D CA 0.249 54.274 54.000 0.043 0.000 0.877 183 D CB 0.533 41.356 40.800 0.038 0.000 1.187 183 D HN 0.258 nan 8.370 nan 0.000 0.451 184 R N 2.336 122.868 120.500 0.054 0.000 2.628 184 R HA 0.192 4.534 4.340 0.003 0.000 0.288 184 R C -0.944 175.398 176.300 0.070 0.000 0.980 184 R CA -0.981 55.161 56.100 0.071 0.000 0.891 184 R CB 1.058 31.399 30.300 0.069 0.000 1.188 184 R HN 0.650 nan 8.270 nan 0.000 0.450 185 H N 0.573 119.653 119.070 0.016 0.000 3.138 185 H HA 0.211 4.769 4.556 0.003 0.000 0.275 185 H C 1.116 176.450 175.328 0.009 0.000 0.997 185 H CA 2.099 58.153 56.048 0.010 0.000 1.460 185 H CB -0.031 29.735 29.762 0.007 0.000 1.524 185 H HN 0.947 nan 8.280 nan 0.000 0.532 186 G N 4.070 112.615 108.800 -0.425 0.000 2.192 186 G HA2 -0.206 3.755 3.960 0.003 0.000 0.193 186 G HA3 -0.206 3.755 3.960 0.003 0.000 0.193 186 G C 0.061 174.873 174.900 -0.146 0.000 0.999 186 G CA -0.158 44.749 45.100 -0.322 0.000 0.659 186 G HN 0.679 nan 8.290 nan 0.000 0.503 187 L N 1.013 122.176 121.223 -0.099 0.000 2.499 187 L HA 0.170 4.511 4.340 0.003 0.000 0.273 187 L C 1.985 178.815 176.870 -0.067 0.000 1.195 187 L CA 0.080 54.884 54.840 -0.060 0.000 0.882 187 L CB 0.793 42.832 42.059 -0.033 0.000 1.133 187 L HN 0.295 nan 8.230 nan 0.000 0.483 188 Q N 1.858 121.622 119.800 -0.060 0.000 2.119 188 Q HA -0.083 4.259 4.340 0.003 0.000 0.201 188 Q C -0.162 175.810 176.000 -0.047 0.000 0.972 188 Q CA 1.206 56.976 55.803 -0.055 0.000 0.847 188 Q CB 0.227 28.934 28.738 -0.052 0.000 0.903 188 Q HN 0.600 nan 8.270 nan 0.000 0.433 189 E N -0.062 120.111 120.200 -0.046 0.000 3.167 189 E HA 0.132 4.484 4.350 0.003 0.000 0.212 189 E C -2.260 174.321 176.600 -0.032 0.000 1.143 189 E CA -1.492 54.885 56.400 -0.039 0.000 1.002 189 E CB 1.210 30.883 29.700 -0.045 0.000 1.315 189 E HN 0.120 nan 8.360 nan 0.000 0.422 190 P HA -0.101 nan 4.420 nan 0.000 0.218 190 P C 1.246 178.541 177.300 -0.009 0.000 1.149 190 P CA 0.778 63.869 63.100 -0.015 0.000 0.817 190 P CB 0.345 32.038 31.700 -0.011 0.000 0.785 191 R N -0.598 119.895 120.500 -0.012 0.000 2.075 191 R HA -0.006 4.335 4.340 0.003 0.000 0.232 191 R C 2.485 178.778 176.300 -0.010 0.000 1.126 191 R CA 1.062 57.157 56.100 -0.009 0.000 0.963 191 R CB -0.653 29.642 30.300 -0.010 0.000 0.858 191 R HN 0.002 nan 8.270 nan 0.000 0.435 192 R N 0.104 120.593 120.500 -0.018 0.000 2.096 192 R HA -0.126 4.216 4.340 0.003 0.000 0.240 192 R C 2.106 178.397 176.300 -0.016 0.000 1.139 192 R CA 1.597 57.684 56.100 -0.023 0.000 0.952 192 R CB -0.757 29.520 30.300 -0.038 0.000 0.854 192 R HN 0.154 nan 8.270 nan 0.000 0.436 193 V N 1.009 120.915 119.914 -0.013 0.000 2.270 193 V HA -0.203 3.919 4.120 0.003 0.000 0.245 193 V C 2.506 178.607 176.094 0.011 0.000 1.043 193 V CA 1.885 64.187 62.300 0.002 0.000 1.014 193 V CB -0.563 31.264 31.823 0.006 0.000 0.645 193 V HN 0.432 nan 8.190 nan 0.000 0.447 194 E N 0.149 120.354 120.200 0.008 0.000 2.130 194 E HA -0.339 4.013 4.350 0.003 0.000 0.196 194 E C 2.146 178.752 176.600 0.009 0.000 0.998 194 E CA 1.985 58.391 56.400 0.011 0.000 0.806 194 E CB -0.009 29.696 29.700 0.008 0.000 0.738 194 E HN 0.709 nan 8.360 nan 0.000 0.459 195 E N 0.046 120.249 120.200 0.004 0.000 2.051 195 E HA -0.188 4.164 4.350 0.003 0.000 0.192 195 E C 2.084 178.688 176.600 0.006 0.000 0.991 195 E CA 1.071 57.472 56.400 0.003 0.000 0.799 195 E CB -0.196 29.503 29.700 -0.002 0.000 0.748 195 E HN 0.255 nan 8.360 nan 0.000 0.449 196 L N 1.063 122.291 121.223 0.008 0.000 2.056 196 L HA -0.135 4.206 4.340 0.003 0.000 0.207 196 L C 2.266 179.146 176.870 0.015 0.000 1.078 196 L CA 1.899 56.746 54.840 0.013 0.000 0.749 196 L CB -0.783 41.289 42.059 0.021 0.000 0.901 196 L HN 0.246 nan 8.230 nan 0.000 0.433 197 Q N -0.719 119.092 119.800 0.019 0.000 2.234 197 Q HA -0.228 4.114 4.340 0.003 0.000 0.206 197 Q C 1.525 177.533 176.000 0.014 0.000 0.980 197 Q CA 1.743 57.558 55.803 0.019 0.000 0.869 197 Q CB 0.016 28.768 28.738 0.023 0.000 0.912 197 Q HN 0.622 nan 8.270 nan 0.000 0.436 198 N N -0.017 118.690 118.700 0.012 0.000 2.333 198 N HA -0.032 4.710 4.740 0.003 0.000 0.178 198 N C 1.560 177.076 175.510 0.009 0.000 1.018 198 N CA 0.628 53.684 53.050 0.010 0.000 0.882 198 N CB -0.094 38.398 38.487 0.009 0.000 0.984 198 N HN 0.245 nan 8.380 nan 0.000 0.434 199 R N 0.700 121.206 120.500 0.009 0.000 2.081 199 R HA 0.056 4.398 4.340 0.003 0.000 0.235 199 R C 2.160 178.465 176.300 0.008 0.000 1.131 199 R CA 0.831 56.936 56.100 0.008 0.000 0.960 199 R CB -0.354 29.950 30.300 0.007 0.000 0.856 199 R HN 0.212 nan 8.270 nan 0.000 0.436 200 I N 0.884 121.458 120.570 0.006 0.000 2.127 200 I HA -0.278 3.894 4.170 0.003 0.000 0.241 200 I C 2.658 178.778 176.117 0.006 0.000 1.075 200 I CA 1.447 62.748 61.300 0.003 0.000 1.334 200 I CB -0.530 37.470 38.000 0.000 0.000 1.040 200 I HN 0.167 nan 8.210 nan 0.000 0.405 201 A N -0.003 122.822 122.820 0.008 0.000 2.024 201 A HA -0.217 4.104 4.320 0.003 0.000 0.220 201 A C 2.466 180.059 177.584 0.015 0.000 1.164 201 A CA 2.262 54.305 52.037 0.010 0.000 0.643 201 A CB -0.703 18.303 19.000 0.010 0.000 0.806 201 A HN 0.423 nan 8.150 nan 0.000 0.451 202 S N -1.082 114.627 115.700 0.015 0.000 2.355 202 S HA -0.184 4.288 4.470 0.003 0.000 0.222 202 S C 1.971 176.586 174.600 0.026 0.000 1.031 202 S CA 1.349 59.559 58.200 0.018 0.000 0.993 202 S CB -0.656 62.553 63.200 0.015 0.000 0.859 202 S HN 0.743 nan 8.310 nan 0.000 0.453 203 C N 1.206 120.522 119.300 0.026 0.000 2.413 203 C HA -0.055 4.407 4.460 0.003 0.000 0.276 203 C C 2.550 177.577 174.990 0.062 0.000 1.248 203 C CA 0.729 59.770 59.018 0.038 0.000 1.742 203 C CB -1.390 26.362 27.740 0.020 0.000 2.017 203 C HN 0.566 nan 8.230 nan 0.000 0.481 204 L N 2.362 123.611 121.223 0.043 0.000 1.989 204 L HA -0.070 4.271 4.340 0.003 0.000 0.211 204 L C 2.653 179.570 176.870 0.078 0.000 1.071 204 L CA 3.125 58.000 54.840 0.059 0.000 0.749 204 L CB -1.037 41.036 42.059 0.023 0.000 0.890 204 L HN 0.322 nan 8.230 nan 0.000 0.431 205 K N -0.470 119.958 120.400 0.046 0.000 2.147 205 K HA -0.173 4.148 4.320 0.003 0.000 0.205 205 K C 2.129 178.749 176.600 0.032 0.000 1.049 205 K CA 1.697 58.003 56.287 0.033 0.000 0.936 205 K CB -0.921 31.591 32.500 0.021 0.000 0.722 205 K HN 0.700 nan 8.250 nan 0.000 0.446 206 E N -1.165 119.062 120.200 0.046 0.000 2.230 206 E HA -0.128 4.224 4.350 0.003 0.000 0.192 206 E C 1.939 178.572 176.600 0.054 0.000 0.987 206 E CA 0.598 57.022 56.400 0.040 0.000 0.841 206 E CB -0.026 29.698 29.700 0.040 0.000 0.783 206 E HN 0.837 nan 8.360 nan 0.000 0.481 207 H N 0.205 119.276 119.070 0.002 0.000 2.333 207 H HA -0.098 4.460 4.556 0.002 0.000 0.302 207 H C 2.088 177.417 175.328 0.002 0.000 1.075 207 H CA 2.297 58.346 56.048 0.003 0.000 1.348 207 H CB -0.250 29.514 29.762 0.003 0.000 1.393 207 H HN 0.086 nan 8.280 nan 0.000 0.509 208 V N -0.712 119.148 119.914 -0.090 0.000 2.332 208 V HA -0.179 3.943 4.120 0.003 0.000 0.248 208 V C 2.551 178.570 176.094 -0.124 0.000 1.055 208 V CA 1.765 63.987 62.300 -0.129 0.000 1.038 208 V CB -1.748 30.067 31.823 -0.013 0.000 0.651 208 V HN 0.577 nan 8.190 nan 0.000 0.450 209 A N 1.512 124.291 122.820 -0.070 0.000 1.869 209 A HA -0.067 4.254 4.320 0.003 0.000 0.218 209 A C 2.219 179.758 177.584 -0.074 0.000 1.203 209 A CA 2.529 54.535 52.037 -0.052 0.000 0.638 209 A CB -1.462 17.523 19.000 -0.024 0.000 0.831 209 A HN 1.396 nan 8.150 nan 0.000 0.450 210 A N -0.912 121.852 122.820 -0.092 0.000 2.253 210 A HA 0.395 4.717 4.320 0.003 0.000 0.225 210 A C 0.364 177.866 177.584 -0.137 0.000 1.521 210 A CA 1.123 53.103 52.037 -0.094 0.000 1.494 210 A CB -1.226 17.731 19.000 -0.072 0.000 0.804 210 A HN 1.434 nan 8.150 nan 0.000 0.614 211 V N -1.524 118.317 119.914 -0.121 0.000 3.572 211 V HA 0.474 4.596 4.120 0.003 0.000 0.245 211 V C -0.126 175.927 176.094 -0.069 0.000 0.932 211 V CA 0.290 62.531 62.300 -0.098 0.000 1.085 211 V CB 0.474 32.221 31.823 -0.125 0.000 0.913 211 V HN 0.845 nan 8.190 nan 0.000 0.505 212 A N 3.789 126.582 122.820 -0.046 0.000 2.609 212 A HA 0.935 5.257 4.320 0.003 0.000 0.286 212 A C 0.666 178.232 177.584 -0.030 0.000 1.138 212 A CA 0.460 52.474 52.037 -0.039 0.000 0.960 212 A CB 0.337 nan 19.000 nan 0.000 1.208 212 A HN 1.662 nan 8.150 nan 0.000 0.541 218 A N -2.235 120.587 122.820 0.004 0.000 2.486 218 A HA 1.185 5.507 4.320 0.003 0.000 0.277 218 A C 1.225 178.812 177.584 0.004 0.000 1.282 218 A CA 1.448 53.488 52.037 0.005 0.000 0.784 218 A CB 0.574 nan 19.000 nan 0.000 1.350 218 A HN 2.816 nan 8.150 nan 0.000 0.454 219 S N -2.054 113.650 115.700 0.006 0.000 3.960 219 S HA -0.299 4.172 4.470 0.003 0.000 0.252 219 S C 2.375 176.979 174.600 0.007 0.000 1.780 219 S CA 2.071 60.274 58.200 0.005 0.000 4.039 219 S CB -2.329 nan 63.200 nan 0.000 0.358 219 S HN 2.359 nan 8.310 nan 0.000 0.458 220 C N 3.240 122.543 119.300 0.005 0.000 2.446 220 C HA 0.314 4.775 4.460 0.003 0.000 0.277 220 C C 2.651 177.648 174.990 0.013 0.000 1.275 220 C CA 1.797 60.819 59.018 0.006 0.000 1.727 220 C CB -1.711 26.029 27.740 -0.000 0.000 2.010 220 C HN 0.987 nan 8.230 nan 0.000 0.486 221 L N -0.312 120.919 121.223 0.013 0.000 2.395 221 L HA 0.110 4.451 4.340 0.003 0.000 0.218 221 L C 2.522 179.403 176.870 0.018 0.000 1.130 221 L CA 1.272 56.123 54.840 0.018 0.000 0.826 221 L CB -1.269 40.801 42.059 0.018 0.000 0.941 221 L HN 0.244 nan 8.230 nan 0.000 0.451 222 S N 0.511 116.220 115.700 0.016 0.000 2.368 222 S HA -0.129 4.342 4.470 0.003 0.000 0.225 222 S C 2.221 176.835 174.600 0.023 0.000 1.030 222 S CA 1.190 59.401 58.200 0.018 0.000 0.999 222 S CB -0.106 63.103 63.200 0.015 0.000 0.844 222 S HN 0.438 nan 8.310 nan 0.000 0.459 223 R N 0.032 120.545 120.500 0.022 0.000 2.082 223 R HA -0.094 4.248 4.340 0.003 0.000 0.234 223 R C 2.292 178.613 176.300 0.034 0.000 1.136 223 R CA 1.607 57.722 56.100 0.026 0.000 0.935 223 R CB -0.878 29.435 30.300 0.021 0.000 0.842 223 R HN 0.347 nan 8.270 nan 0.000 0.430 224 L N 1.211 122.453 121.223 0.031 0.000 1.941 224 L HA -0.252 4.090 4.340 0.003 0.000 0.224 224 L C 2.291 179.184 176.870 0.038 0.000 1.081 224 L CA 1.808 56.669 54.840 0.034 0.000 0.784 224 L CB -0.605 41.470 42.059 0.027 0.000 0.894 224 L HN 0.189 nan 8.230 nan 0.000 0.436 225 L N -0.795 120.444 121.223 0.027 0.000 2.349 225 L HA -0.168 4.174 4.340 0.003 0.000 0.220 225 L C 2.418 179.312 176.870 0.039 0.000 1.130 225 L CA 0.862 55.718 54.840 0.026 0.000 0.791 225 L CB -1.355 40.715 42.059 0.019 0.000 0.918 225 L HN 0.561 nan 8.230 nan 0.000 0.444 226 G N 0.056 108.882 108.800 0.044 0.000 2.499 226 G HA2 -0.243 3.718 3.960 0.003 0.000 0.221 226 G HA3 -0.243 3.718 3.960 0.003 0.000 0.221 226 G C 1.725 176.673 174.900 0.081 0.000 1.109 226 G CA 0.469 45.601 45.100 0.053 0.000 0.749 226 G HN 0.214 nan 8.290 nan 0.000 0.568 227 K N 0.363 120.825 120.400 0.103 0.000 2.057 227 K HA 0.088 4.409 4.320 0.003 0.000 0.206 227 K C 2.536 179.224 176.600 0.146 0.000 1.050 227 K CA 0.377 56.774 56.287 0.183 0.000 0.935 227 K CB -0.735 31.901 32.500 0.226 0.000 0.715 227 K HN 0.356 nan 8.250 nan 0.000 0.439 228 L N 1.560 122.835 121.223 0.085 0.000 2.103 228 L HA -0.209 4.133 4.340 0.003 0.000 0.215 228 L C -0.357 176.526 176.870 0.023 0.000 1.080 228 L CA 1.701 56.568 54.840 0.045 0.000 0.764 228 L CB -2.111 39.964 42.059 0.026 0.000 0.890 228 L HN 0.153 nan 8.230 nan 0.000 0.435 229 P HA -0.184 nan 4.420 nan 0.000 0.213 229 P C 1.217 178.512 177.300 -0.008 0.000 1.170 229 P CA 1.518 64.626 63.100 0.014 0.000 0.893 229 P CB -0.083 31.631 31.700 0.024 0.000 0.784 230 E N -0.213 119.989 120.200 0.003 0.000 2.171 230 E HA -0.177 4.175 4.350 0.003 0.000 0.197 230 E C 2.179 178.667 176.600 -0.187 0.000 0.997 230 E CA 0.520 56.898 56.400 -0.037 0.000 0.810 230 E CB -0.841 28.889 29.700 0.050 0.000 0.738 230 E HN 0.074 nan 8.360 nan 0.000 0.467 231 L N 1.206 122.273 121.223 -0.259 0.000 2.089 231 L HA -0.235 4.106 4.340 0.003 0.000 0.213 231 L C 2.275 179.073 176.870 -0.120 0.000 1.079 231 L CA 1.753 56.415 54.840 -0.298 0.000 0.758 231 L CB -0.235 41.723 42.059 -0.169 0.000 0.891 231 L HN -0.069 nan 8.230 nan 0.000 0.433 232 R N -1.431 119.033 120.500 -0.060 0.000 2.075 232 R HA -0.092 4.249 4.340 0.003 0.000 0.232 232 R C 2.238 178.529 176.300 -0.014 0.000 1.126 232 R CA 1.741 57.829 56.100 -0.019 0.000 0.963 232 R CB -1.111 29.184 30.300 -0.009 0.000 0.858 232 R HN 0.311 nan 8.270 nan 0.000 0.435 233 T N 0.946 115.488 114.554 -0.021 0.000 2.665 233 T HA -0.144 4.207 4.350 0.003 0.000 0.268 233 T C 1.415 176.124 174.700 0.015 0.000 1.035 233 T CA 1.297 63.393 62.100 -0.006 0.000 1.151 233 T CB -0.221 68.646 68.868 -0.001 0.000 0.862 233 T HN -0.009 nan 8.240 nan 0.000 0.438 234 L N 0.556 121.793 121.223 0.023 0.000 2.201 234 L HA -0.014 4.327 4.340 0.003 0.000 0.212 234 L C 2.623 179.615 176.870 0.203 0.000 1.105 234 L CA 1.065 56.004 54.840 0.164 0.000 0.775 234 L CB -0.964 41.154 42.059 0.099 0.000 0.913 234 L HN 0.413 nan 8.230 nan 0.000 0.440 235 C N -1.536 117.818 119.300 0.090 0.000 2.466 235 C HA -0.116 4.346 4.460 0.003 0.000 0.278 235 C C 2.695 177.657 174.990 -0.047 0.000 1.288 235 C CA 1.143 60.200 59.018 0.066 0.000 1.722 235 C CB -1.020 26.755 27.740 0.059 0.000 2.017 235 C HN 0.552 nan 8.230 nan 0.000 0.488 236 T N 0.952 115.477 114.554 -0.049 0.000 2.674 236 T HA -0.245 4.107 4.350 0.003 0.000 0.265 236 T C 1.758 176.371 174.700 -0.146 0.000 1.039 236 T CA 1.456 63.510 62.100 -0.076 0.000 1.150 236 T CB -0.483 68.353 68.868 -0.052 0.000 0.864 236 T HN 0.625 nan 8.240 nan 0.000 0.427 237 Q N 0.453 120.148 119.800 -0.175 0.000 2.217 237 Q HA -0.120 4.221 4.340 0.003 0.000 0.209 237 Q C 2.671 178.254 176.000 -0.695 0.000 0.988 237 Q CA 1.432 57.058 55.803 -0.295 0.000 0.878 237 Q CB -0.538 28.090 28.738 -0.184 0.000 0.909 237 Q HN 0.660 nan 8.270 nan 0.000 0.424 238 G N 0.567 108.791 108.800 -0.961 0.000 2.394 238 G HA2 -0.172 3.789 3.960 0.003 0.000 0.215 238 G HA3 -0.172 3.789 3.960 0.003 0.000 0.215 238 G C 1.354 175.979 174.900 -0.458 0.000 1.165 238 G CA 0.389 44.658 45.100 -1.384 0.000 0.784 238 G HN 0.179 nan 8.290 nan 0.000 0.535 239 L N -0.293 120.836 121.223 -0.158 0.000 2.179 239 L HA 0.030 4.372 4.340 0.003 0.000 0.208 239 L C 2.998 179.997 176.870 0.214 0.000 1.096 239 L CA 0.676 55.609 54.840 0.156 0.000 0.779 239 L CB -0.359 41.770 42.059 0.116 0.000 0.922 239 L HN 0.194 nan 8.230 nan 0.000 0.443 240 Q N -0.410 119.407 119.800 0.028 0.000 2.096 240 Q HA -0.207 4.134 4.340 0.003 0.000 0.204 240 Q C 2.424 178.493 176.000 0.114 0.000 0.982 240 Q CA 1.312 57.161 55.803 0.077 0.000 0.850 240 Q CB -0.076 28.654 28.738 -0.014 0.000 0.901 240 Q HN 0.271 nan 8.270 nan 0.000 0.422 241 R N 0.457 120.938 120.500 -0.031 0.000 2.091 241 R HA -0.120 4.222 4.340 0.003 0.000 0.238 241 R C 2.120 178.414 176.300 -0.010 0.000 1.136 241 R CA 1.246 57.326 56.100 -0.033 0.000 0.959 241 R CB -0.505 29.725 30.300 -0.117 0.000 0.856 241 R HN 0.344 nan 8.270 nan 0.000 0.437 242 I N -0.297 120.294 120.570 0.036 0.000 2.163 242 I HA -0.290 3.882 4.170 0.003 0.000 0.240 242 I C 2.232 178.189 176.117 -0.268 0.000 1.081 242 I CA 1.031 62.288 61.300 -0.071 0.000 1.353 242 I CB -0.486 37.493 38.000 -0.035 0.000 1.054 242 I HN 0.008 nan 8.210 nan 0.000 0.407 243 F N 1.312 121.099 119.950 -0.273 0.000 2.048 243 F HA -0.409 4.120 4.527 0.005 0.000 0.296 243 F C 2.633 178.394 175.800 -0.066 0.000 1.109 243 F CA 2.333 60.282 58.000 -0.084 0.000 1.214 243 F CB -0.957 38.206 39.000 0.272 0.000 0.963 243 F HN 0.140 nan 8.300 nan 0.000 0.491 244 Y N 0.463 120.786 120.300 0.038 0.000 2.081 244 Y HA -0.276 4.275 4.550 0.003 0.000 0.280 244 Y C 2.170 177.957 175.900 -0.187 0.000 1.163 244 Y CA 2.252 60.304 58.100 -0.079 0.000 1.135 244 Y CB -0.864 37.579 38.460 -0.028 0.000 0.970 244 Y HN 0.176 nan 8.280 nan 0.000 0.498 245 L N 0.185 121.143 121.223 -0.442 0.000 2.093 245 L HA -0.210 4.131 4.340 0.003 0.000 0.208 245 L C 2.615 179.261 176.870 -0.374 0.000 1.085 245 L CA 1.707 56.244 54.840 -0.504 0.000 0.755 245 L CB -0.549 41.318 42.059 -0.321 0.000 0.904 245 L HN 0.164 nan 8.230 nan 0.000 0.435 246 K N 0.147 120.344 120.400 -0.338 0.000 2.211 246 K HA -0.178 4.143 4.320 0.003 0.000 0.204 246 K C 2.052 178.437 176.600 -0.358 0.000 1.047 246 K CA 1.064 57.154 56.287 -0.328 0.000 0.935 246 K CB 0.031 32.269 32.500 -0.436 0.000 0.728 246 K HN 0.239 nan 8.250 nan 0.000 0.452 247 L N 0.223 121.169 121.223 -0.461 0.000 2.162 247 L HA -0.121 4.220 4.340 0.003 0.000 0.205 247 L C 1.822 178.501 176.870 -0.319 0.000 1.086 247 L CA 1.085 55.678 54.840 -0.411 0.000 0.778 247 L CB -0.034 41.759 42.059 -0.444 0.000 0.928 247 L HN 0.206 nan 8.230 nan 0.000 0.446 248 E N -1.269 118.693 120.200 -0.396 0.000 2.489 248 E HA -0.123 4.229 4.350 0.003 0.000 0.193 248 E C 0.344 176.817 176.600 -0.212 0.000 1.057 248 E CA 0.428 56.651 56.400 -0.295 0.000 0.866 248 E CB -0.215 29.271 29.700 -0.356 0.000 0.916 248 E HN 0.242 nan 8.360 nan 0.000 0.500 249 D N -0.342 119.932 120.400 -0.210 0.000 2.686 249 D HA -0.223 4.419 4.640 0.003 0.000 0.235 249 D C -0.154 176.086 176.300 -0.100 0.000 1.160 249 D CA 0.588 54.504 54.000 -0.140 0.000 0.645 249 D CB -1.053 39.672 40.800 -0.125 0.000 1.039 249 D HN 0.403 nan 8.370 nan 0.000 0.423 250 L N -0.592 120.576 121.223 -0.092 0.000 2.044 250 L HA 0.185 4.527 4.340 0.003 0.000 0.218 250 L C 1.330 178.186 176.870 -0.025 0.000 1.133 250 L CA 0.428 55.235 54.840 -0.055 0.000 1.742 250 L CB -0.542 41.484 42.059 -0.056 0.000 1.442 250 L HN 0.220 nan 8.230 nan 0.000 0.839 251 V N -0.559 119.365 119.914 0.017 0.000 2.637 251 V HA 0.247 4.369 4.120 0.003 0.000 0.296 251 V C -2.325 173.796 176.094 0.045 0.000 1.046 251 V CA -1.549 60.776 62.300 0.042 0.000 1.066 251 V CB 0.051 31.924 31.823 0.082 0.000 0.968 251 V HN 0.225 nan 8.190 nan 0.000 0.483 252 P HA 0.413 nan 4.420 nan 0.000 0.274 252 P C -2.704 174.322 177.300 -0.457 0.000 1.256 252 P CA -1.575 61.421 63.100 -0.172 0.000 0.795 252 P CB -0.233 31.376 31.700 -0.152 0.000 1.038 253 P HA 0.290 nan 4.420 nan 0.000 0.274 253 P C -2.563 174.394 177.300 -0.572 0.000 1.246 253 P CA -1.664 60.776 63.100 -1.099 0.000 0.795 253 P CB -1.056 30.246 31.700 -0.664 0.000 1.006 254 P HA 0.186 nan 4.420 nan 0.000 0.275 254 P C -1.799 175.389 177.300 -0.185 0.000 1.228 254 P CA -1.433 61.518 63.100 -0.249 0.000 0.786 254 P CB -0.749 30.842 31.700 -0.182 0.000 0.927 255 P HA -0.282 nan 4.420 nan 0.000 0.229 255 P C 1.166 178.417 177.300 -0.082 0.000 1.147 255 P CA 1.856 64.903 63.100 -0.089 0.000 0.949 255 P CB -0.433 31.226 31.700 -0.069 0.000 0.786 256 I N -2.415 118.097 120.570 -0.097 0.000 2.162 256 I HA -0.155 4.016 4.170 0.003 0.000 0.238 256 I C 2.465 178.513 176.117 -0.115 0.000 1.076 256 I CA 1.435 62.673 61.300 -0.103 0.000 1.353 256 I CB -1.447 36.474 38.000 -0.132 0.000 1.063 256 I HN -0.190 nan 8.210 nan 0.000 0.408 257 I N 1.273 121.755 120.570 -0.148 0.000 2.118 257 I HA -0.327 3.845 4.170 0.003 0.000 0.241 257 I C 2.368 178.481 176.117 -0.005 0.000 1.070 257 I CA 1.925 63.161 61.300 -0.106 0.000 1.327 257 I CB -1.472 36.481 38.000 -0.078 0.000 1.034 257 I HN 0.354 nan 8.210 nan 0.000 0.405 258 D N 0.874 121.244 120.400 -0.050 0.000 2.158 258 D HA -0.229 4.413 4.640 0.003 0.000 0.197 258 D C 2.214 178.568 176.300 0.090 0.000 0.995 258 D CA 1.256 55.263 54.000 0.012 0.000 0.846 258 D CB -0.030 40.733 40.800 -0.061 0.000 0.941 258 D HN 0.062 nan 8.370 nan 0.000 0.456 259 K N 0.364 120.784 120.400 0.033 0.000 2.026 259 K HA -0.113 4.209 4.320 0.003 0.000 0.208 259 K C 2.133 178.773 176.600 0.066 0.000 1.048 259 K CA 0.629 56.940 56.287 0.040 0.000 0.929 259 K CB -0.364 32.138 32.500 0.003 0.000 0.713 259 K HN 0.213 nan 8.250 nan 0.000 0.439 260 I N 0.866 121.474 120.570 0.065 0.000 2.127 260 I HA -0.298 3.873 4.170 0.003 0.000 0.241 260 I C 2.459 178.667 176.117 0.153 0.000 1.075 260 I CA 1.275 62.634 61.300 0.098 0.000 1.334 260 I CB -1.278 36.780 38.000 0.097 0.000 1.040 260 I HN 0.097 nan 8.210 nan 0.000 0.405 261 F N 1.637 121.624 119.950 0.062 0.000 2.069 261 F HA -0.266 4.263 4.527 0.004 0.000 0.298 261 F C 2.668 178.508 175.800 0.068 0.000 1.113 261 F CA 1.751 59.800 58.000 0.081 0.000 1.214 261 F CB -0.205 38.856 39.000 0.102 0.000 0.978 261 F HN -0.082 nan 8.300 nan 0.000 0.474 262 M N 0.248 119.969 119.600 0.202 0.000 2.195 262 M HA -0.222 4.260 4.480 0.003 0.000 0.260 262 M C 1.045 177.321 176.300 -0.039 0.000 1.066 262 M CA 1.386 56.731 55.300 0.075 0.000 1.089 262 M CB -1.484 31.195 32.600 0.131 0.000 1.377 262 M HN 0.104 nan 8.290 nan 0.000 0.411 263 D N 0.820 121.209 120.400 -0.019 0.000 2.368 263 D HA -0.000 4.642 4.640 0.003 0.000 0.250 263 D C 0.640 176.898 176.300 -0.070 0.000 1.142 263 D CA 0.276 54.262 54.000 -0.024 0.000 0.925 263 D CB -0.340 40.469 40.800 0.015 0.000 0.896 263 D HN 0.246 nan 8.370 nan 0.000 0.525 264 T N 0.000 114.455 114.554 -0.166 0.000 3.816 264 T HA 0.000 4.352 4.350 0.003 0.000 0.228 264 T CA 0.000 61.979 62.100 -0.201 0.000 1.349 264 T CB 0.000 68.648 68.868 -0.366 0.000 0.612 264 T HN 0.000 nan 8.240 nan 0.000 0.658