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 2ci4_1_A DATA FIRST_RESID 8 DATA SEQUENCE TFGRATHVVV RALPESLAQQ ALRRTKGDEV DFARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVQLPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEADMMKEA DATA SEQUENCE LEKLQLNIVE MKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV VDALHLKSFC SMAGPNLIAI GSSESAQKAL KIMQQMSDHR DATA SEQUENCE YDKLTVPDDT AANCIYLNIP SKGHVLLHRT PEEYPESAKV YEKLKDHMLI DATA SEQUENCE PVSNSELEKV DGLLTCSSVL INK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.808 174.700 0.180 0.000 1.109 8 T CA 0.000 62.185 62.100 0.141 0.000 1.349 8 T CB 0.000 68.933 68.868 0.109 0.000 0.612 9 F N 3.025 123.034 119.950 0.099 0.000 2.607 9 F HA 0.410 4.937 4.527 0.001 0.000 0.374 9 F C 1.397 177.304 175.800 0.178 0.000 1.104 9 F CA 1.553 59.621 58.000 0.114 0.000 1.296 9 F CB 0.038 39.078 39.000 0.067 0.000 1.085 9 F HN 1.054 nan 8.300 nan 0.000 0.584 10 G N 4.294 112.610 108.800 -0.807 0.000 2.179 10 G HA2 -0.332 3.629 3.960 0.002 0.000 0.260 10 G HA3 -0.332 3.629 3.960 0.002 0.000 0.260 10 G C 0.613 175.285 174.900 -0.380 0.000 0.977 10 G CA 0.153 44.825 45.100 -0.715 0.000 0.641 10 G HN 0.898 nan 8.290 nan 0.000 0.533 11 R N 0.698 121.082 120.500 -0.195 0.000 2.491 11 R HA 0.596 4.937 4.340 0.002 0.000 0.283 11 R C 0.185 176.423 176.300 -0.104 0.000 1.072 11 R CA 0.667 56.695 56.100 -0.121 0.000 1.048 11 R CB 0.384 30.662 30.300 -0.038 0.000 0.983 11 R HN 0.908 nan 8.270 nan 0.000 0.450 12 A N 2.058 124.820 122.820 -0.097 0.000 2.549 12 A HA 0.383 4.704 4.320 0.002 0.000 0.297 12 A C 0.060 177.621 177.584 -0.038 0.000 1.061 12 A CA -0.449 51.551 52.037 -0.061 0.000 0.690 12 A CB 1.831 20.777 19.000 -0.090 0.000 1.287 12 A HN 0.832 nan 8.150 nan 0.000 0.402 13 T N -2.267 112.305 114.554 0.029 0.000 2.964 13 T HA 0.369 4.720 4.350 0.002 0.000 0.250 13 T C 0.488 175.141 174.700 -0.078 0.000 0.982 13 T CA 0.508 62.620 62.100 0.021 0.000 0.959 13 T CB -0.123 68.838 68.868 0.155 0.000 1.141 13 T HN 0.703 nan 8.240 nan 0.000 0.494 14 H N -0.419 118.624 119.070 -0.046 0.000 2.894 14 H HA 0.784 5.340 4.556 0.001 0.000 0.368 14 H C -1.647 173.655 175.328 -0.043 0.000 1.181 14 H CA -0.879 55.145 56.048 -0.039 0.000 1.146 14 H CB 2.669 32.416 29.762 -0.025 0.000 1.839 14 H HN 0.122 nan 8.280 nan 0.000 0.557 15 V N 2.037 122.000 119.914 0.082 0.000 2.851 15 V HA 0.280 4.401 4.120 0.002 0.000 0.307 15 V C -1.312 174.810 176.094 0.047 0.000 1.129 15 V CA -0.564 61.756 62.300 0.033 0.000 0.932 15 V CB 2.055 33.860 31.823 -0.030 0.000 1.024 15 V HN 0.466 nan 8.190 nan 0.000 0.426 16 V N 6.979 126.925 119.914 0.052 0.000 2.435 16 V HA 0.758 4.879 4.120 0.002 0.000 0.290 16 V C -0.003 176.138 176.094 0.078 0.000 1.030 16 V CA 0.006 62.341 62.300 0.059 0.000 0.881 16 V CB 1.582 33.436 31.823 0.052 0.000 0.983 16 V HN 0.999 nan 8.190 nan 0.000 0.445 17 V N 2.983 122.950 119.914 0.088 0.000 3.160 17 V HA 0.847 4.968 4.120 0.002 0.000 0.310 17 V C -0.777 175.391 176.094 0.124 0.000 1.181 17 V CA -1.129 61.252 62.300 0.136 0.000 1.047 17 V CB 2.336 34.251 31.823 0.153 0.000 1.068 17 V HN 0.865 nan 8.190 nan 0.000 0.441 18 R N 0.891 121.479 120.500 0.147 0.000 2.604 18 R HA 0.782 5.123 4.340 0.002 0.000 0.281 18 R C -0.292 175.987 176.300 -0.036 0.000 1.020 18 R CA 0.062 56.195 56.100 0.055 0.000 0.899 18 R CB 2.018 32.323 30.300 0.008 0.000 1.205 18 R HN 1.497 nan 8.270 nan 0.000 0.450 19 A N 3.627 126.405 122.820 -0.070 0.000 2.466 19 A HA 0.261 4.582 4.320 0.002 0.000 0.238 19 A C -0.526 176.891 177.584 -0.280 0.000 1.074 19 A CA -0.188 51.720 52.037 -0.215 0.000 0.774 19 A CB 0.148 19.098 19.000 -0.082 0.000 1.015 19 A HN 0.528 nan 8.150 nan 0.000 0.498 20 L N 3.839 124.833 121.223 -0.381 0.000 2.367 20 L HA 0.317 4.658 4.340 0.002 0.000 0.275 20 L C -1.607 175.275 176.870 0.020 0.000 1.129 20 L CA -0.723 53.979 54.840 -0.231 0.000 0.839 20 L CB 0.390 42.262 42.059 -0.312 0.000 1.133 20 L HN 0.532 nan 8.230 nan 0.000 0.453 21 P HA 0.187 nan 4.420 nan 0.000 0.284 21 P C -0.202 177.146 177.300 0.080 0.000 1.258 21 P CA -0.565 62.568 63.100 0.055 0.000 0.824 21 P CB 1.122 32.818 31.700 -0.007 0.000 1.038 22 E N 0.677 120.839 120.200 -0.064 0.000 2.204 22 E HA -0.132 4.219 4.350 0.002 0.000 0.195 22 E C 1.770 178.142 176.600 -0.379 0.000 0.990 22 E CA 1.562 57.707 56.400 -0.425 0.000 0.821 22 E CB -0.251 29.270 29.700 -0.298 0.000 0.750 22 E HN 0.535 nan 8.360 nan 0.000 0.477 23 S N 1.169 116.767 115.700 -0.170 0.000 2.469 23 S HA -0.127 4.344 4.470 0.002 0.000 0.238 23 S C 1.973 176.523 174.600 -0.083 0.000 0.998 23 S CA 0.448 58.579 58.200 -0.115 0.000 0.957 23 S CB -0.355 62.809 63.200 -0.060 0.000 0.764 23 S HN 0.271 nan 8.310 nan 0.000 0.514 24 L N 1.069 122.259 121.223 -0.055 0.000 2.083 24 L HA -0.034 4.307 4.340 0.002 0.000 0.209 24 L C 2.688 179.573 176.870 0.025 0.000 1.083 24 L CA 1.374 56.236 54.840 0.037 0.000 0.752 24 L CB -0.748 41.398 42.059 0.146 0.000 0.899 24 L HN 0.402 nan 8.230 nan 0.000 0.433 25 A N -0.657 122.105 122.820 -0.097 0.000 1.902 25 A HA -0.220 4.101 4.320 0.002 0.000 0.217 25 A C 2.164 179.715 177.584 -0.054 0.000 1.181 25 A CA 1.565 53.552 52.037 -0.083 0.000 0.623 25 A CB -0.462 18.371 19.000 -0.278 0.000 0.818 25 A HN 0.584 nan 8.150 nan 0.000 0.443 26 Q N -0.558 119.193 119.800 -0.081 0.000 2.020 26 Q HA -0.243 4.098 4.340 0.002 0.000 0.202 26 Q C 2.177 178.168 176.000 -0.015 0.000 0.982 26 Q CA 1.862 57.635 55.803 -0.049 0.000 0.838 26 Q CB -0.644 28.059 28.738 -0.058 0.000 0.899 26 Q HN 0.881 nan 8.270 nan 0.000 0.423 27 Q N 0.030 119.828 119.800 -0.003 0.000 2.226 27 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 27 Q C 1.820 177.840 176.000 0.033 0.000 0.975 27 Q CA 1.101 56.916 55.803 0.019 0.000 0.866 27 Q CB 0.002 28.760 28.738 0.033 0.000 0.915 27 Q HN 0.371 nan 8.270 nan 0.000 0.440 28 A N 0.515 123.360 122.820 0.042 0.000 2.015 28 A HA -0.114 4.207 4.320 0.002 0.000 0.219 28 A C 1.915 179.521 177.584 0.037 0.000 1.163 28 A CA 0.704 52.774 52.037 0.056 0.000 0.646 28 A CB -0.514 18.532 19.000 0.077 0.000 0.806 28 A HN 0.443 nan 8.150 nan 0.000 0.448 29 L N -1.077 120.160 121.223 0.023 0.000 2.261 29 L HA -0.148 4.193 4.340 0.002 0.000 0.216 29 L C 2.108 178.987 176.870 0.015 0.000 1.114 29 L CA 0.851 55.701 54.840 0.016 0.000 0.777 29 L CB -0.339 41.723 42.059 0.005 0.000 0.910 29 L HN 0.264 nan 8.230 nan 0.000 0.440 30 R N -1.000 119.510 120.500 0.017 0.000 2.432 30 R HA 0.148 4.489 4.340 0.002 0.000 0.260 30 R C 1.617 177.927 176.300 0.016 0.000 0.935 30 R CA 0.073 56.181 56.100 0.014 0.000 1.080 30 R CB 0.439 30.746 30.300 0.011 0.000 1.155 30 R HN 0.198 nan 8.270 nan 0.000 0.531 31 R N 0.398 120.911 120.500 0.022 0.000 2.310 31 R HA 0.067 4.408 4.340 0.002 0.000 0.199 31 R C 0.105 176.418 176.300 0.022 0.000 0.891 31 R CA 0.542 56.655 56.100 0.021 0.000 1.060 31 R CB 0.262 30.580 30.300 0.029 0.000 1.188 31 R HN 0.130 nan 8.270 nan 0.000 0.607 32 T N 1.002 115.573 114.554 0.028 0.000 2.831 32 T HA -0.001 4.350 4.350 0.002 0.000 0.291 32 T C 1.075 175.788 174.700 0.022 0.000 0.981 32 T CA -0.001 62.116 62.100 0.028 0.000 1.174 32 T CB 0.740 69.627 68.868 0.031 0.000 0.929 32 T HN 0.277 nan 8.240 nan 0.000 0.532 33 K N 2.427 122.840 120.400 0.022 0.000 2.365 33 K HA 0.312 4.633 4.320 0.002 0.000 0.197 33 K C 1.202 177.813 176.600 0.018 0.000 1.042 33 K CA 0.275 56.573 56.287 0.018 0.000 0.987 33 K CB 0.175 32.687 32.500 0.019 0.000 0.779 33 K HN 0.720 nan 8.250 nan 0.000 0.484 34 G N 1.554 110.366 108.800 0.020 0.000 3.554 34 G HA2 0.003 3.964 3.960 0.002 0.000 0.168 34 G HA3 0.003 3.964 3.960 0.002 0.000 0.168 34 G C -1.471 173.441 174.900 0.019 0.000 1.271 34 G CA -0.285 44.825 45.100 0.018 0.000 1.339 34 G HN 0.325 nan 8.290 nan 0.000 0.731 35 D N 1.729 122.141 120.400 0.020 0.000 2.525 35 D HA 0.064 4.705 4.640 0.002 0.000 0.235 35 D C 0.084 176.401 176.300 0.027 0.000 1.137 35 D CA 0.347 54.359 54.000 0.021 0.000 0.868 35 D CB 1.670 42.481 40.800 0.018 0.000 1.180 35 D HN 0.432 nan 8.370 nan 0.000 0.465 36 E N 0.800 121.017 120.200 0.028 0.000 2.374 36 E HA 0.189 4.540 4.350 0.002 0.000 0.260 36 E C -0.650 175.977 176.600 0.046 0.000 1.101 36 E CA -0.780 55.641 56.400 0.035 0.000 0.907 36 E CB 1.104 30.822 29.700 0.031 0.000 1.014 36 E HN 0.201 nan 8.360 nan 0.000 0.427 37 V N 3.278 123.229 119.914 0.062 0.000 2.488 37 V HA -0.009 4.112 4.120 0.002 0.000 0.277 37 V C 0.100 176.252 176.094 0.096 0.000 1.046 37 V CA -0.083 62.266 62.300 0.082 0.000 0.986 37 V CB 1.189 33.079 31.823 0.112 0.000 0.989 37 V HN 0.636 nan 8.190 nan 0.000 0.475 38 D N 3.914 124.362 120.400 0.080 0.000 2.468 38 D HA 0.079 4.720 4.640 0.002 0.000 0.218 38 D C 0.693 177.053 176.300 0.101 0.000 1.155 38 D CA -0.381 53.668 54.000 0.081 0.000 0.924 38 D CB 0.402 41.228 40.800 0.043 0.000 1.029 38 D HN 0.397 nan 8.370 nan 0.000 0.515 39 F N 3.891 123.840 119.950 -0.002 0.000 2.091 39 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 39 F C 2.114 177.907 175.800 -0.012 0.000 1.103 39 F CA 2.015 60.008 58.000 -0.011 0.000 1.228 39 F CB -0.225 38.766 39.000 -0.016 0.000 0.984 39 F HN 0.454 nan 8.300 nan 0.000 0.477 40 A N 0.130 122.979 122.820 0.048 0.000 1.908 40 A HA -0.264 4.057 4.320 0.002 0.000 0.218 40 A C 2.390 179.911 177.584 -0.105 0.000 1.181 40 A CA 1.970 53.983 52.037 -0.042 0.000 0.627 40 A CB -0.906 18.116 19.000 0.038 0.000 0.818 40 A HN 0.479 nan 8.150 nan 0.000 0.445 41 R N -0.589 119.874 120.500 -0.061 0.000 2.092 41 R HA -0.037 4.304 4.340 0.002 0.000 0.231 41 R C 2.293 178.537 176.300 -0.093 0.000 1.119 41 R CA 1.252 57.319 56.100 -0.055 0.000 0.970 41 R CB -0.377 29.911 30.300 -0.019 0.000 0.864 41 R HN 0.450 nan 8.270 nan 0.000 0.440 42 A N 1.063 123.795 122.820 -0.146 0.000 1.902 42 A HA -0.193 4.128 4.320 0.002 0.000 0.217 42 A C 1.871 179.319 177.584 -0.227 0.000 1.181 42 A CA 1.613 53.545 52.037 -0.176 0.000 0.623 42 A CB -0.416 18.450 19.000 -0.223 0.000 0.818 42 A HN 0.485 nan 8.150 nan 0.000 0.443 43 E N -0.589 119.396 120.200 -0.359 0.000 2.110 43 E HA -0.179 4.172 4.350 0.002 0.000 0.193 43 E C 2.356 178.899 176.600 -0.096 0.000 0.988 43 E CA 1.000 57.227 56.400 -0.287 0.000 0.804 43 E CB -0.164 29.324 29.700 -0.354 0.000 0.745 43 E HN 0.539 nan 8.360 nan 0.000 0.458 44 R N 0.667 121.117 120.500 -0.082 0.000 2.075 44 R HA -0.128 4.212 4.340 0.002 0.000 0.232 44 R C 2.375 178.672 176.300 -0.005 0.000 1.126 44 R CA 1.172 57.254 56.100 -0.031 0.000 0.963 44 R CB -0.221 30.061 30.300 -0.029 0.000 0.858 44 R HN 0.268 nan 8.270 nan 0.000 0.435 45 Q N -0.532 119.261 119.800 -0.011 0.000 2.170 45 Q HA -0.184 4.157 4.340 0.002 0.000 0.203 45 Q C 2.112 178.135 176.000 0.037 0.000 0.976 45 Q CA 1.135 56.944 55.803 0.009 0.000 0.858 45 Q CB -0.189 28.546 28.738 -0.004 0.000 0.907 45 Q HN 0.517 nan 8.270 nan 0.000 0.433 46 H N 0.922 119.946 119.070 -0.077 0.000 2.357 46 H HA -0.114 4.442 4.556 0.001 0.000 0.301 46 H C 2.065 177.410 175.328 0.028 0.000 1.082 46 H CA 1.603 57.611 56.048 -0.066 0.000 1.342 46 H CB 0.331 30.013 29.762 -0.134 0.000 1.389 46 H HN 0.310 nan 8.280 nan 0.000 0.511 47 Q N 0.504 120.346 119.800 0.070 0.000 2.084 47 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 47 Q C 2.576 178.571 176.000 -0.010 0.000 0.978 47 Q CA 1.448 57.264 55.803 0.023 0.000 0.844 47 Q CB 0.032 28.788 28.738 0.030 0.000 0.898 47 Q HN 0.479 nan 8.270 nan 0.000 0.426 48 L N -0.423 120.806 121.223 0.010 0.000 2.056 48 L HA -0.182 4.159 4.340 0.002 0.000 0.207 48 L C 2.391 179.272 176.870 0.018 0.000 1.078 48 L CA 1.357 56.201 54.840 0.007 0.000 0.749 48 L CB -0.581 41.487 42.059 0.015 0.000 0.901 48 L HN 0.349 nan 8.230 nan 0.000 0.433 49 Y N 0.228 120.453 120.300 -0.124 0.000 2.114 49 Y HA -0.260 4.292 4.550 0.003 0.000 0.284 49 Y C 2.397 178.193 175.900 -0.173 0.000 1.143 49 Y CA 1.870 59.884 58.100 -0.143 0.000 1.135 49 Y CB -0.256 38.107 38.460 -0.162 0.000 0.980 49 Y HN -0.155 nan 8.280 nan 0.000 0.499 50 V N 0.185 120.059 119.914 -0.066 0.000 2.427 50 V HA -0.243 3.878 4.120 0.002 0.000 0.248 50 V C 2.584 178.597 176.094 -0.134 0.000 1.051 50 V CA 1.797 64.007 62.300 -0.150 0.000 1.048 50 V CB -1.533 30.200 31.823 -0.150 0.000 0.666 50 V HN 0.656 nan 8.190 nan 0.000 0.456 51 G N -0.226 108.517 108.800 -0.095 0.000 2.422 51 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 51 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 51 G C 1.651 176.490 174.900 -0.102 0.000 1.146 51 G CA 1.194 46.246 45.100 -0.080 0.000 0.769 51 G HN 0.387 nan 8.290 nan 0.000 0.547 52 V N 0.885 120.721 119.914 -0.130 0.000 2.307 52 V HA -0.109 4.012 4.120 0.002 0.000 0.245 52 V C 2.921 178.910 176.094 -0.176 0.000 1.045 52 V CA 1.506 63.718 62.300 -0.147 0.000 1.024 52 V CB -0.421 31.298 31.823 -0.173 0.000 0.651 52 V HN 0.347 nan 8.190 nan 0.000 0.449 53 L N 0.017 121.097 121.223 -0.239 0.000 2.046 53 L HA -0.060 4.281 4.340 0.002 0.000 0.208 53 L C 2.456 179.228 176.870 -0.163 0.000 1.077 53 L CA 1.810 56.512 54.840 -0.231 0.000 0.747 53 L CB -0.971 40.909 42.059 -0.297 0.000 0.896 53 L HN 0.472 nan 8.230 nan 0.000 0.432 54 G N -1.436 107.281 108.800 -0.138 0.000 2.564 54 G HA2 -0.106 3.855 3.960 0.002 0.000 0.212 54 G HA3 -0.106 3.855 3.960 0.002 0.000 0.212 54 G C 1.654 176.498 174.900 -0.093 0.000 1.199 54 G CA 0.558 45.593 45.100 -0.108 0.000 0.832 54 G HN 0.252 nan 8.290 nan 0.000 0.565 55 S N 0.364 116.015 115.700 -0.081 0.000 2.355 55 S HA -0.004 4.467 4.470 0.002 0.000 0.222 55 S C 2.231 176.790 174.600 -0.068 0.000 1.031 55 S CA 1.005 59.166 58.200 -0.067 0.000 0.993 55 S CB -0.145 63.023 63.200 -0.055 0.000 0.859 55 S HN 0.142 nan 8.310 nan 0.000 0.453 56 K N 1.262 121.616 120.400 -0.076 0.000 2.062 56 K HA 0.141 4.462 4.320 0.002 0.000 0.205 56 K C 1.695 178.247 176.600 -0.079 0.000 1.051 56 K CA 1.065 57.308 56.287 -0.072 0.000 0.941 56 K CB -0.331 32.123 32.500 -0.076 0.000 0.719 56 K HN 0.348 nan 8.250 nan 0.000 0.440 57 L N -1.051 120.114 121.223 -0.098 0.000 2.554 57 L HA 0.177 4.518 4.340 0.002 0.000 0.225 57 L C 1.069 177.878 176.870 -0.101 0.000 1.104 57 L CA 0.468 55.246 54.840 -0.103 0.000 0.866 57 L CB 0.201 42.184 42.059 -0.127 0.000 1.047 57 L HN 0.366 nan 8.230 nan 0.000 0.468 58 G N 0.991 109.732 108.800 -0.099 0.000 2.136 58 G HA2 -0.260 3.701 3.960 0.002 0.000 0.242 58 G HA3 -0.260 3.701 3.960 0.002 0.000 0.242 58 G C 0.202 175.029 174.900 -0.123 0.000 0.989 58 G CA -0.162 44.879 45.100 -0.099 0.000 0.682 58 G HN 0.200 nan 8.290 nan 0.000 0.522 59 L N -0.107 121.036 121.223 -0.134 0.000 2.417 59 L HA 0.446 4.787 4.340 0.002 0.000 0.268 59 L C 0.963 177.724 176.870 -0.181 0.000 1.158 59 L CA -0.719 54.026 54.840 -0.159 0.000 0.819 59 L CB 0.912 42.889 42.059 -0.137 0.000 1.112 59 L HN 0.196 nan 8.230 nan 0.000 0.458 60 Q N 2.019 121.645 119.800 -0.290 0.000 2.296 60 Q HA 0.251 4.592 4.340 0.002 0.000 0.263 60 Q C -1.088 174.835 176.000 -0.129 0.000 1.026 60 Q CA -0.107 55.527 55.803 -0.282 0.000 0.912 60 Q CB 1.047 29.423 28.738 -0.604 0.000 1.198 60 Q HN 0.359 nan 8.270 nan 0.000 0.407 61 V N 5.142 125.015 119.914 -0.068 0.000 2.465 61 V HA 0.336 4.457 4.120 0.002 0.000 0.279 61 V C -0.302 175.803 176.094 0.018 0.000 1.045 61 V CA -0.768 61.519 62.300 -0.021 0.000 0.938 61 V CB 1.612 33.416 31.823 -0.033 0.000 0.986 61 V HN 0.570 nan 8.190 nan 0.000 0.467 62 V N 5.626 125.566 119.914 0.043 0.000 2.311 62 V HA 0.297 4.418 4.120 0.002 0.000 0.275 62 V C 0.114 176.235 176.094 0.045 0.000 1.022 62 V CA -0.413 61.917 62.300 0.050 0.000 0.830 62 V CB 1.035 32.895 31.823 0.061 0.000 1.012 62 V HN 0.888 nan 8.190 nan 0.000 0.452 63 Q N 5.118 124.942 119.800 0.040 0.000 2.390 63 Q HA 0.487 4.828 4.340 0.002 0.000 0.249 63 Q C -0.799 175.226 176.000 0.043 0.000 0.996 63 Q CA -0.306 55.527 55.803 0.050 0.000 0.899 63 Q CB 1.686 30.453 28.738 0.049 0.000 1.216 63 Q HN 0.636 nan 8.270 nan 0.000 0.465 64 L N 5.468 126.718 121.223 0.045 0.000 2.371 64 L HA 0.398 4.739 4.340 0.002 0.000 0.272 64 L C -1.845 175.038 176.870 0.021 0.000 1.124 64 L CA -1.933 52.925 54.840 0.030 0.000 0.816 64 L CB 0.385 42.460 42.059 0.028 0.000 1.129 64 L HN 0.332 nan 8.230 nan 0.000 0.448 65 P HA 0.140 nan 4.420 nan 0.000 0.274 65 P C -0.770 176.526 177.300 -0.006 0.000 1.231 65 P CA -0.464 62.639 63.100 0.005 0.000 0.790 65 P CB 1.081 32.785 31.700 0.006 0.000 0.951 66 A N 1.820 124.631 122.820 -0.015 0.000 2.386 66 A HA 0.218 4.539 4.320 0.002 0.000 0.248 66 A C 0.204 177.780 177.584 -0.013 0.000 1.082 66 A CA 0.075 52.097 52.037 -0.024 0.000 0.789 66 A CB -0.236 18.750 19.000 -0.024 0.000 1.025 66 A HN 0.567 nan 8.150 nan 0.000 0.490 67 D N 0.961 121.351 120.400 -0.015 0.000 2.462 67 D HA 0.205 4.846 4.640 0.002 0.000 0.245 67 D C 0.492 176.784 176.300 -0.013 0.000 1.122 67 D CA -0.406 53.588 54.000 -0.010 0.000 0.864 67 D CB 0.931 41.728 40.800 -0.006 0.000 1.098 67 D HN 0.451 nan 8.370 nan 0.000 0.541 68 E N 1.267 121.458 120.200 -0.014 0.000 2.267 68 E HA -0.135 4.216 4.350 0.002 0.000 0.197 68 E C 1.579 178.168 176.600 -0.018 0.000 0.998 68 E CA 0.697 57.084 56.400 -0.021 0.000 0.830 68 E CB 0.020 29.705 29.700 -0.025 0.000 0.751 68 E HN 0.536 nan 8.360 nan 0.000 0.491 69 S N -0.382 115.312 115.700 -0.011 0.000 2.562 69 S HA 0.035 4.506 4.470 0.002 0.000 0.221 69 S C 0.991 175.591 174.600 -0.001 0.000 0.975 69 S CA -0.004 58.192 58.200 -0.006 0.000 0.918 69 S CB -0.059 63.139 63.200 -0.004 0.000 0.772 69 S HN 0.087 nan 8.310 nan 0.000 0.531 70 L N 1.392 122.614 121.223 -0.001 0.000 2.457 70 L HA 0.414 4.755 4.340 0.002 0.000 0.252 70 L C -2.292 174.581 176.870 0.005 0.000 1.132 70 L CA -2.010 52.834 54.840 0.008 0.000 0.938 70 L CB 1.659 43.723 42.059 0.008 0.000 1.246 70 L HN -0.045 nan 8.230 nan 0.000 0.476 71 P HA -0.165 nan 4.420 nan 0.000 0.218 71 P C 0.518 177.833 177.300 0.025 0.000 1.146 71 P CA 1.285 64.394 63.100 0.015 0.000 0.813 71 P CB 0.248 31.963 31.700 0.026 0.000 0.778 72 D N -1.795 118.640 120.400 0.058 0.000 2.388 72 D HA 0.013 4.654 4.640 0.002 0.000 0.221 72 D C 1.306 177.616 176.300 0.016 0.000 1.133 72 D CA 0.133 54.202 54.000 0.116 0.000 0.831 72 D CB -0.341 40.620 40.800 0.268 0.000 0.962 72 D HN 0.280 nan 8.370 nan 0.000 0.502 73 C N -1.136 118.138 119.300 -0.043 0.000 2.409 73 C HA -0.037 4.424 4.460 0.002 0.000 0.288 73 C C 2.482 177.400 174.990 -0.120 0.000 1.395 73 C CA -0.135 58.854 59.018 -0.048 0.000 1.792 73 C CB -1.451 26.267 27.740 -0.036 0.000 1.847 73 C HN 0.189 nan 8.230 nan 0.000 0.534 74 V N 0.417 120.145 119.914 -0.309 0.000 2.626 74 V HA 0.065 4.186 4.120 0.002 0.000 0.252 74 V C 1.215 177.113 176.094 -0.327 0.000 1.067 74 V CA 1.144 63.199 62.300 -0.409 0.000 1.081 74 V CB -0.718 30.699 31.823 -0.676 0.000 0.686 74 V HN 0.620 nan 8.190 nan 0.000 0.468 75 F N 1.107 121.071 119.950 0.023 0.000 2.666 75 F HA 0.201 4.733 4.527 0.007 0.000 0.362 75 F C 1.620 177.441 175.800 0.036 0.000 1.190 75 F CA 0.065 58.084 58.000 0.031 0.000 1.328 75 F CB -0.076 38.946 39.000 0.038 0.000 1.682 75 F HN 0.159 nan 8.300 nan 0.000 0.623 76 V N -1.702 118.306 119.914 0.158 0.000 2.568 76 V HA -0.287 3.834 4.120 0.002 0.000 0.253 76 V C 2.021 178.179 176.094 0.107 0.000 1.072 76 V CA 2.175 64.543 62.300 0.114 0.000 1.084 76 V CB -0.651 31.227 31.823 0.093 0.000 0.676 76 V HN 0.683 nan 8.190 nan 0.000 0.469 77 E N 0.738 121.011 120.200 0.123 0.000 2.160 77 E HA -0.290 4.061 4.350 0.002 0.000 0.195 77 E C 1.741 178.364 176.600 0.037 0.000 0.991 77 E CA 1.694 58.139 56.400 0.076 0.000 0.810 77 E CB -0.231 29.511 29.700 0.069 0.000 0.742 77 E HN 0.700 nan 8.360 nan 0.000 0.466 78 D N 0.093 120.522 120.400 0.047 0.000 2.312 78 D HA -0.107 4.534 4.640 0.002 0.000 0.211 78 D C 1.826 178.144 176.300 0.029 0.000 0.964 78 D CA 1.128 55.134 54.000 0.010 0.000 0.877 78 D CB 0.491 41.315 40.800 0.039 0.000 0.924 78 D HN 0.313 nan 8.370 nan 0.000 0.515 79 V N -2.673 117.269 119.914 0.047 0.000 3.650 79 V HA 0.581 4.702 4.120 0.002 0.000 0.271 79 V C 0.535 176.648 176.094 0.032 0.000 1.281 79 V CA 0.162 62.485 62.300 0.040 0.000 1.120 79 V CB -0.144 31.706 31.823 0.046 0.000 0.856 79 V HN 0.057 nan 8.190 nan 0.000 0.443 80 A N -0.503 122.338 122.820 0.035 0.000 2.589 80 A HA 0.787 5.108 4.320 0.002 0.000 0.296 80 A C -1.252 176.360 177.584 0.046 0.000 1.062 80 A CA -0.391 51.669 52.037 0.038 0.000 0.686 80 A CB 2.103 21.125 19.000 0.037 0.000 1.282 80 A HN 0.442 nan 8.150 nan 0.000 0.404 81 V N 1.922 121.879 119.914 0.071 0.000 2.483 81 V HA 0.546 4.667 4.120 0.002 0.000 0.297 81 V C -0.544 175.611 176.094 0.101 0.000 1.027 81 V CA -0.543 61.803 62.300 0.078 0.000 0.855 81 V CB 1.545 33.438 31.823 0.117 0.000 0.995 81 V HN 0.748 nan 8.190 nan 0.000 0.424 82 V N 3.816 123.721 119.914 -0.015 0.000 2.459 82 V HA 0.545 4.666 4.120 0.002 0.000 0.295 82 V C -0.305 175.620 176.094 -0.281 0.000 1.029 82 V CA -0.459 61.813 62.300 -0.047 0.000 0.874 82 V CB 1.737 33.545 31.823 -0.025 0.000 0.985 82 V HN 0.990 nan 8.190 nan 0.000 0.438 83 C N 5.077 124.177 119.300 -0.335 0.000 2.505 83 C HA 0.616 5.077 4.460 0.002 0.000 0.342 83 C C 0.491 175.369 174.990 -0.186 0.000 1.121 83 C CA -0.153 58.513 59.018 -0.587 0.000 1.306 83 C CB -0.632 26.324 27.740 -1.308 0.000 1.897 83 C HN 1.126 nan 8.230 nan 0.000 0.446 84 E N 2.291 122.429 120.200 -0.104 0.000 3.130 84 E HA -0.309 4.042 4.350 0.002 0.000 0.381 84 E C 0.168 176.787 176.600 0.032 0.000 1.488 84 E CA 1.853 58.269 56.400 0.026 0.000 1.362 84 E CB -0.790 28.974 29.700 0.105 0.000 1.656 84 E HN 0.892 nan 8.360 nan 0.000 0.504 85 E N 0.880 121.118 120.200 0.064 0.000 2.496 85 E HA 0.193 4.543 4.350 0.002 0.000 0.200 85 E C -0.780 175.859 176.600 0.064 0.000 1.016 85 E CA 0.081 56.510 56.400 0.048 0.000 0.962 85 E CB 0.961 30.686 29.700 0.042 0.000 1.071 85 E HN 0.097 nan 8.360 nan 0.000 0.457 86 T N 1.008 115.631 114.554 0.117 0.000 2.841 86 T HA 0.584 4.935 4.350 0.002 0.000 0.283 86 T C -0.797 174.024 174.700 0.202 0.000 1.000 86 T CA -0.613 61.577 62.100 0.149 0.000 0.977 86 T CB 1.773 70.760 68.868 0.198 0.000 0.979 86 T HN 0.075 nan 8.240 nan 0.000 0.446 87 A N 2.736 125.619 122.820 0.105 0.000 2.343 87 A HA 0.772 5.093 4.320 0.002 0.000 0.316 87 A C -0.997 176.611 177.584 0.039 0.000 1.104 87 A CA -0.678 51.421 52.037 0.104 0.000 0.768 87 A CB 0.827 19.854 19.000 0.046 0.000 1.213 87 A HN 0.704 nan 8.150 nan 0.000 0.456 88 L N 3.707 124.976 121.223 0.077 0.000 2.265 88 L HA 0.620 4.961 4.340 0.002 0.000 0.289 88 L C -1.146 175.722 176.870 -0.003 0.000 1.033 88 L CA -0.334 54.481 54.840 -0.042 0.000 0.814 88 L CB 0.569 42.579 42.059 -0.082 0.000 1.203 88 L HN 0.521 nan 8.230 nan 0.000 0.423 89 I N 4.927 125.482 120.570 -0.024 0.000 2.322 89 I HA 0.280 4.451 4.170 0.002 0.000 0.292 89 I C 1.044 177.152 176.117 -0.014 0.000 1.060 89 I CA 0.114 61.408 61.300 -0.009 0.000 1.309 89 I CB 0.939 38.933 38.000 -0.011 0.000 1.415 89 I HN 0.775 nan 8.210 nan 0.000 0.492 90 T N 3.420 117.973 114.554 -0.001 0.000 2.754 90 T HA 0.414 4.765 4.350 0.002 0.000 0.286 90 T C 0.309 175.010 174.700 0.002 0.000 0.997 90 T CA -0.753 61.345 62.100 -0.003 0.000 0.982 90 T CB 0.776 69.648 68.868 0.007 0.000 1.027 90 T HN 0.576 nan 8.240 nan 0.000 0.529 91 R N 1.375 121.877 120.500 0.003 0.000 2.402 91 R HA 0.386 4.727 4.340 0.002 0.000 0.290 91 R C -2.818 173.494 176.300 0.019 0.000 1.321 91 R CA -2.151 53.954 56.100 0.008 0.000 1.283 91 R CB 0.540 30.841 30.300 0.001 0.000 1.111 91 R HN 0.453 nan 8.270 nan 0.000 0.578 92 P HA -0.031 nan 4.420 nan 0.000 0.266 92 P C 0.589 177.915 177.300 0.043 0.000 1.186 92 P CA 0.397 63.523 63.100 0.043 0.000 0.767 92 P CB 0.935 32.666 31.700 0.053 0.000 0.820 93 G N 2.331 111.164 108.800 0.056 0.000 2.418 93 G HA2 -0.119 3.842 3.960 0.002 0.000 0.217 93 G HA3 -0.119 3.842 3.960 0.002 0.000 0.217 93 G C 0.475 175.398 174.900 0.039 0.000 1.158 93 G CA 0.668 45.797 45.100 0.047 0.000 0.771 93 G HN 0.740 nan 8.290 nan 0.000 0.545 94 A N 0.790 123.637 122.820 0.046 0.000 2.347 94 A HA 0.590 4.911 4.320 0.002 0.000 0.287 94 A C -0.909 176.697 177.584 0.035 0.000 1.199 94 A CA -1.079 50.981 52.037 0.038 0.000 0.851 94 A CB 0.988 20.015 19.000 0.045 0.000 1.118 94 A HN 0.103 nan 8.150 nan 0.000 0.525 95 P HA -0.197 nan 4.420 nan 0.000 0.217 95 P C 1.643 178.958 177.300 0.024 0.000 1.148 95 P CA 1.931 65.045 63.100 0.022 0.000 0.828 95 P CB 0.148 31.858 31.700 0.017 0.000 0.783 96 S N -1.029 114.687 115.700 0.027 0.000 2.507 96 S HA -0.067 4.404 4.470 0.002 0.000 0.235 96 S C 1.631 176.252 174.600 0.035 0.000 0.988 96 S CA 0.632 58.849 58.200 0.028 0.000 0.944 96 S CB -0.715 62.503 63.200 0.030 0.000 0.762 96 S HN 0.194 nan 8.310 nan 0.000 0.526 97 R N 0.026 120.552 120.500 0.042 0.000 2.397 97 R HA 0.326 4.667 4.340 0.002 0.000 0.241 97 R C 1.771 178.095 176.300 0.040 0.000 0.914 97 R CA -0.430 55.700 56.100 0.050 0.000 1.071 97 R CB 0.072 30.415 30.300 0.072 0.000 1.116 97 R HN 0.223 nan 8.270 nan 0.000 0.524 98 R N 1.411 121.929 120.500 0.030 0.000 2.103 98 R HA -0.099 4.242 4.340 0.002 0.000 0.242 98 R C 1.551 177.863 176.300 0.019 0.000 1.142 98 R CA 1.200 57.314 56.100 0.023 0.000 0.960 98 R CB -0.187 30.123 30.300 0.017 0.000 0.858 98 R HN 0.071 nan 8.270 nan 0.000 0.439 99 K N 1.152 121.562 120.400 0.018 0.000 2.442 99 K HA -0.098 4.223 4.320 0.002 0.000 0.198 99 K C 1.736 178.345 176.600 0.016 0.000 1.042 99 K CA 0.654 56.949 56.287 0.014 0.000 0.958 99 K CB -0.027 32.480 32.500 0.011 0.000 0.766 99 K HN 0.420 nan 8.250 nan 0.000 0.474 100 E N 0.493 120.707 120.200 0.023 0.000 2.265 100 E HA -0.118 4.233 4.350 0.002 0.000 0.196 100 E C 1.769 178.383 176.600 0.023 0.000 0.996 100 E CA 0.709 57.124 56.400 0.025 0.000 0.832 100 E CB -0.013 29.710 29.700 0.039 0.000 0.756 100 E HN 0.273 nan 8.360 nan 0.000 0.491 101 A N 1.415 124.247 122.820 0.020 0.000 2.015 101 A HA -0.186 4.135 4.320 0.002 0.000 0.219 101 A C 1.466 179.056 177.584 0.011 0.000 1.163 101 A CA 1.262 53.308 52.037 0.016 0.000 0.646 101 A CB -0.123 18.884 19.000 0.012 0.000 0.806 101 A HN 0.083 nan 8.150 nan 0.000 0.448 102 D N -0.406 120.000 120.400 0.009 0.000 2.087 102 D HA -0.205 4.436 4.640 0.002 0.000 0.192 102 D C 1.874 178.178 176.300 0.007 0.000 0.993 102 D CA 1.778 55.782 54.000 0.006 0.000 0.828 102 D CB -0.419 40.384 40.800 0.005 0.000 0.968 102 D HN 0.490 nan 8.370 nan 0.000 0.448 103 M N -0.519 119.087 119.600 0.009 0.000 2.254 103 M HA -0.094 4.387 4.480 0.002 0.000 0.265 103 M C 1.906 178.214 176.300 0.013 0.000 1.066 103 M CA 0.810 56.116 55.300 0.010 0.000 1.123 103 M CB 0.105 32.711 32.600 0.011 0.000 1.388 103 M HN -0.044 nan 8.290 nan 0.000 0.425 104 M N 0.611 120.221 119.600 0.015 0.000 2.132 104 M HA -0.175 4.306 4.480 0.002 0.000 0.263 104 M C 1.931 178.238 176.300 0.012 0.000 1.065 104 M CA 1.884 57.195 55.300 0.018 0.000 1.122 104 M CB -0.496 32.119 32.600 0.024 0.000 1.365 104 M HN 0.165 nan 8.290 nan 0.000 0.411 105 K N -0.202 120.203 120.400 0.008 0.000 2.063 105 K HA -0.200 4.121 4.320 0.002 0.000 0.208 105 K C 1.815 178.415 176.600 0.000 0.000 1.048 105 K CA 1.963 58.251 56.287 0.002 0.000 0.928 105 K CB -0.211 32.288 32.500 -0.001 0.000 0.713 105 K HN 0.529 nan 8.250 nan 0.000 0.442 106 E N -0.074 120.127 120.200 0.002 0.000 2.077 106 E HA -0.195 4.156 4.350 0.002 0.000 0.193 106 E C 2.028 178.628 176.600 0.001 0.000 0.989 106 E CA 1.041 57.441 56.400 0.001 0.000 0.800 106 E CB -0.140 29.561 29.700 0.003 0.000 0.746 106 E HN 0.457 nan 8.360 nan 0.000 0.452 107 A N 1.366 124.189 122.820 0.005 0.000 1.877 107 A HA -0.162 4.159 4.320 0.002 0.000 0.216 107 A C 2.205 179.787 177.584 -0.004 0.000 1.186 107 A CA 1.128 53.169 52.037 0.006 0.000 0.620 107 A CB -0.630 18.379 19.000 0.015 0.000 0.822 107 A HN 0.131 nan 8.150 nan 0.000 0.443 108 L N -0.918 120.303 121.223 -0.004 0.000 2.156 108 L HA -0.145 4.196 4.340 0.002 0.000 0.208 108 L C 2.490 179.348 176.870 -0.019 0.000 1.095 108 L CA 1.225 56.057 54.840 -0.012 0.000 0.770 108 L CB -0.631 41.427 42.059 -0.003 0.000 0.914 108 L HN 0.481 nan 8.230 nan 0.000 0.439 109 E N 0.604 120.795 120.200 -0.014 0.000 2.077 109 E HA -0.209 4.142 4.350 0.002 0.000 0.193 109 E C 2.056 178.644 176.600 -0.020 0.000 0.989 109 E CA 1.056 57.447 56.400 -0.015 0.000 0.800 109 E CB 0.020 29.714 29.700 -0.011 0.000 0.746 109 E HN 0.426 nan 8.360 nan 0.000 0.452 110 K N 0.450 120.838 120.400 -0.019 0.000 2.283 110 K HA -0.043 4.277 4.320 0.002 0.000 0.202 110 K C 1.658 178.233 176.600 -0.041 0.000 1.048 110 K CA 0.578 56.852 56.287 -0.021 0.000 0.948 110 K CB 0.070 32.564 32.500 -0.010 0.000 0.742 110 K HN 0.136 nan 8.250 nan 0.000 0.458 111 L N 1.008 122.195 121.223 -0.060 0.000 2.612 111 L HA 0.017 4.358 4.340 0.002 0.000 0.230 111 L C -0.050 176.760 176.870 -0.100 0.000 1.140 111 L CA 0.194 54.963 54.840 -0.119 0.000 0.896 111 L CB -0.327 41.645 42.059 -0.146 0.000 1.065 111 L HN 0.241 nan 8.230 nan 0.000 0.447 112 Q N -0.068 119.697 119.800 -0.058 0.000 2.475 112 Q HA -0.198 4.143 4.340 0.002 0.000 0.280 112 Q C -0.403 175.578 176.000 -0.032 0.000 1.234 112 Q CA 0.457 56.236 55.803 -0.040 0.000 0.873 112 Q CB -1.810 26.904 28.738 -0.040 0.000 1.256 112 Q HN 0.483 nan 8.270 nan 0.000 0.475 113 L N 0.442 121.647 121.223 -0.029 0.000 2.399 113 L HA 0.367 4.708 4.340 0.002 0.000 0.265 113 L C 0.846 177.712 176.870 -0.006 0.000 1.089 113 L CA -0.883 53.949 54.840 -0.013 0.000 0.802 113 L CB 0.654 42.707 42.059 -0.010 0.000 1.180 113 L HN 0.069 nan 8.230 nan 0.000 0.454 114 N N 2.402 121.105 118.700 0.005 0.000 2.470 114 N HA 0.251 4.992 4.740 0.002 0.000 0.268 114 N C -0.662 174.842 175.510 -0.010 0.000 1.136 114 N CA -0.165 52.884 53.050 -0.002 0.000 0.961 114 N CB 1.269 39.759 38.487 0.004 0.000 1.067 114 N HN 0.268 nan 8.380 nan 0.000 0.468 115 I N 2.562 123.119 120.570 -0.022 0.000 2.359 115 I HA 0.327 4.498 4.170 0.002 0.000 0.294 115 I C 0.093 176.178 176.117 -0.052 0.000 0.987 115 I CA -0.737 60.544 61.300 -0.030 0.000 1.225 115 I CB 1.274 39.260 38.000 -0.023 0.000 1.366 115 I HN 0.029 nan 8.210 nan 0.000 0.466 116 V N 6.288 126.156 119.914 -0.076 0.000 2.483 116 V HA 0.357 4.478 4.120 0.002 0.000 0.297 116 V C -0.092 175.949 176.094 -0.089 0.000 1.027 116 V CA -0.771 61.467 62.300 -0.103 0.000 0.855 116 V CB 2.176 33.891 31.823 -0.179 0.000 0.995 116 V HN 0.667 nan 8.190 nan 0.000 0.424 117 E N 3.751 123.909 120.200 -0.069 0.000 2.191 117 E HA 0.435 4.786 4.350 0.002 0.000 0.278 117 E C -0.474 176.092 176.600 -0.057 0.000 0.972 117 E CA -0.661 55.707 56.400 -0.053 0.000 0.804 117 E CB 2.258 31.936 29.700 -0.036 0.000 1.110 117 E HN 0.640 nan 8.360 nan 0.000 0.394 118 M N 4.286 123.856 119.600 -0.049 0.000 2.497 118 M HA 0.104 4.585 4.480 0.002 0.000 0.336 118 M C 0.101 176.383 176.300 -0.030 0.000 1.378 118 M CA 0.232 55.505 55.300 -0.046 0.000 1.375 118 M CB -0.048 32.528 32.600 -0.040 0.000 1.337 118 M HN 0.362 nan 8.290 nan 0.000 0.461 119 K N 1.018 121.400 120.400 -0.030 0.000 2.334 119 K HA 0.052 4.373 4.320 0.002 0.000 0.195 119 K C 0.219 176.809 176.600 -0.017 0.000 1.045 119 K CA -0.050 56.225 56.287 -0.021 0.000 1.004 119 K CB 0.251 32.737 32.500 -0.022 0.000 0.837 119 K HN 0.601 nan 8.250 nan 0.000 0.510 120 D N 2.610 122.998 120.400 -0.020 0.000 2.570 120 D HA -0.111 4.530 4.640 0.002 0.000 0.243 120 D C 0.667 176.962 176.300 -0.010 0.000 1.171 120 D CA 0.551 54.541 54.000 -0.015 0.000 0.879 120 D CB 0.755 41.544 40.800 -0.018 0.000 1.143 120 D HN 0.048 nan 8.370 nan 0.000 0.511 121 E N 3.011 123.207 120.200 -0.007 0.000 2.401 121 E HA -0.116 4.235 4.350 0.002 0.000 0.199 121 E C 0.497 177.097 176.600 -0.000 0.000 1.023 121 E CA 0.523 56.921 56.400 -0.003 0.000 0.859 121 E CB 0.174 29.873 29.700 -0.002 0.000 0.780 121 E HN 0.494 nan 8.360 nan 0.000 0.523 122 N N -0.133 118.566 118.700 -0.001 0.000 2.214 122 N HA 0.124 4.865 4.740 0.002 0.000 0.214 122 N C -0.333 175.178 175.510 0.002 0.000 1.132 122 N CA 0.062 53.113 53.050 0.001 0.000 0.856 122 N CB 1.122 39.609 38.487 0.001 0.000 1.020 122 N HN -0.059 nan 8.380 nan 0.000 0.509 123 A N 0.652 123.472 122.820 -0.000 0.000 2.342 123 A HA 0.671 4.992 4.320 0.002 0.000 0.323 123 A C 0.137 177.723 177.584 0.004 0.000 1.125 123 A CA -0.407 51.630 52.037 -0.000 0.000 0.785 123 A CB 0.947 19.942 19.000 -0.009 0.000 1.221 123 A HN 0.100 nan 8.150 nan 0.000 0.463 124 T N -0.273 114.287 114.554 0.010 0.000 2.909 124 T HA 0.730 5.081 4.350 0.002 0.000 0.299 124 T C -0.939 173.773 174.700 0.020 0.000 1.073 124 T CA -0.617 61.493 62.100 0.017 0.000 0.999 124 T CB 1.267 70.150 68.868 0.024 0.000 1.098 124 T HN 1.349 nan 8.240 nan 0.000 0.477 125 L N 1.447 122.683 121.223 0.022 0.000 2.641 125 L HA 0.568 4.909 4.340 0.002 0.000 0.261 125 L C -2.091 174.791 176.870 0.021 0.000 0.926 125 L CA -0.530 54.324 54.840 0.023 0.000 0.917 125 L CB 2.043 44.106 42.059 0.008 0.000 1.361 125 L HN 0.698 nan 8.230 nan 0.000 0.417 126 D N 2.631 123.042 120.400 0.019 0.000 2.168 126 D HA 0.449 5.090 4.640 0.002 0.000 0.246 126 D C 0.941 177.182 176.300 -0.099 0.000 1.050 126 D CA 0.383 54.368 54.000 -0.025 0.000 0.857 126 D CB 2.285 43.086 40.800 0.001 0.000 1.169 126 D HN 0.683 nan 8.370 nan 0.000 0.453 127 G N 1.717 110.466 108.800 -0.085 0.000 2.470 127 G HA2 -0.188 3.773 3.960 0.002 0.000 0.220 127 G HA3 -0.188 3.773 3.960 0.002 0.000 0.220 127 G C 1.453 176.264 174.900 -0.149 0.000 1.121 127 G CA 0.709 45.769 45.100 -0.067 0.000 0.766 127 G HN 0.571 nan 8.290 nan 0.000 0.553 128 G N 0.169 108.749 108.800 -0.368 0.000 2.470 128 G HA2 -0.113 3.848 3.960 0.002 0.000 0.220 128 G HA3 -0.113 3.848 3.960 0.002 0.000 0.220 128 G C 1.261 175.928 174.900 -0.388 0.000 1.121 128 G CA 0.869 45.645 45.100 -0.540 0.000 0.766 128 G HN 0.348 nan 8.290 nan 0.000 0.553 129 D N -0.156 120.079 120.400 -0.276 0.000 2.340 129 D HA 0.096 4.737 4.640 0.002 0.000 0.220 129 D C 0.326 176.633 176.300 0.012 0.000 1.039 129 D CA 0.176 54.141 54.000 -0.058 0.000 0.866 129 D CB 0.804 41.623 40.800 0.033 0.000 0.913 129 D HN 0.072 nan 8.370 nan 0.000 0.523 130 V N 2.051 121.977 119.914 0.020 0.000 2.370 130 V HA 0.256 4.377 4.120 0.002 0.000 0.283 130 V C -0.184 176.001 176.094 0.153 0.000 1.023 130 V CA -0.855 61.522 62.300 0.128 0.000 0.857 130 V CB 2.030 33.945 31.823 0.153 0.000 0.985 130 V HN -0.084 nan 8.190 nan 0.000 0.443 131 L N 6.340 127.689 121.223 0.209 0.000 2.294 131 L HA 0.603 4.944 4.340 0.002 0.000 0.283 131 L C -1.021 175.960 176.870 0.185 0.000 1.015 131 L CA -0.197 54.750 54.840 0.178 0.000 0.831 131 L CB 1.047 43.202 42.059 0.161 0.000 1.217 131 L HN 0.548 nan 8.230 nan 0.000 0.420 132 F N 3.651 123.552 119.950 -0.082 0.000 2.385 132 F HA 0.389 4.916 4.527 0.000 0.000 0.360 132 F C 1.241 176.916 175.800 -0.209 0.000 1.122 132 F CA -0.294 57.470 58.000 -0.393 0.000 1.090 132 F CB 1.407 40.104 39.000 -0.505 0.000 1.150 132 F HN 0.688 nan 8.300 nan 0.000 0.472 133 T N 1.277 115.334 114.554 -0.828 0.000 3.100 133 T HA 0.316 4.667 4.350 0.002 0.000 0.253 133 T C 1.453 175.412 174.700 -1.235 0.000 1.118 133 T CA 0.651 62.297 62.100 -0.755 0.000 1.058 133 T CB -0.169 68.426 68.868 -0.455 0.000 0.953 133 T HN 1.321 nan 8.240 nan 0.000 0.515 134 G N 1.508 109.217 108.800 -1.818 0.000 2.254 134 G HA2 -0.241 3.720 3.960 0.002 0.000 0.225 134 G HA3 -0.241 3.720 3.960 0.002 0.000 0.225 134 G C 1.153 175.709 174.900 -0.575 0.000 1.003 134 G CA 0.200 44.569 45.100 -1.218 0.000 0.622 134 G HN 0.533 nan 8.290 nan 0.000 0.507 135 R N 0.671 120.857 120.500 -0.523 0.000 2.287 135 R HA 0.363 4.704 4.340 0.002 0.000 0.197 135 R C 0.876 177.180 176.300 0.007 0.000 0.900 135 R CA 1.069 57.063 56.100 -0.177 0.000 1.052 135 R CB 0.499 30.631 30.300 -0.280 0.000 1.117 135 R HN 0.688 nan 8.270 nan 0.000 0.568 136 E N -0.655 119.434 120.200 -0.185 0.000 2.442 136 E HA 0.244 4.595 4.350 0.002 0.000 0.278 136 E C -1.395 174.984 176.600 -0.368 0.000 1.082 136 E CA -0.824 55.517 56.400 -0.098 0.000 0.861 136 E CB 0.976 30.573 29.700 -0.173 0.000 1.462 136 E HN -0.201 nan 8.360 nan 0.000 0.458 137 F N 0.204 120.052 119.950 -0.169 0.000 2.508 137 F HA 0.578 5.105 4.527 0.000 0.000 0.325 137 F C -0.675 174.880 175.800 -0.407 0.000 1.090 137 F CA -0.677 57.236 58.000 -0.146 0.000 0.945 137 F CB 1.540 40.547 39.000 0.011 0.000 1.156 137 F HN 0.312 nan 8.300 nan 0.000 0.463 138 F N 1.958 122.051 119.950 0.237 0.000 2.493 138 F HA 0.651 5.179 4.527 0.003 0.000 0.329 138 F C -0.703 175.183 175.800 0.142 0.000 1.126 138 F CA -1.101 56.983 58.000 0.139 0.000 0.937 138 F CB 1.862 40.891 39.000 0.048 0.000 1.146 138 F HN -0.014 nan 8.300 nan 0.000 0.442 139 V N 2.648 122.732 119.914 0.283 0.000 2.444 139 V HA 0.567 4.688 4.120 0.002 0.000 0.294 139 V C 0.286 176.469 176.094 0.150 0.000 1.022 139 V CA -0.937 61.472 62.300 0.181 0.000 0.850 139 V CB 1.581 33.479 31.823 0.125 0.000 0.992 139 V HN 0.890 nan 8.190 nan 0.000 0.426 140 G N 4.634 113.503 108.800 0.115 0.000 2.380 140 G HA2 0.502 4.463 3.960 0.002 0.000 0.262 140 G HA3 0.502 4.463 3.960 0.002 0.000 0.262 140 G C -0.481 174.475 174.900 0.094 0.000 1.243 140 G CA -0.430 44.731 45.100 0.102 0.000 0.865 140 G HN 0.643 nan 8.290 nan 0.000 0.513 141 L N 3.107 124.385 121.223 0.091 0.000 2.268 141 L HA 0.373 4.714 4.340 0.002 0.000 0.289 141 L C 0.754 177.668 176.870 0.073 0.000 1.064 141 L CA -0.381 54.505 54.840 0.075 0.000 0.824 141 L CB 0.644 42.744 42.059 0.068 0.000 1.202 141 L HN 0.719 nan 8.230 nan 0.000 0.433 142 S N 1.811 117.554 115.700 0.071 0.000 2.971 142 S HA 0.440 4.910 4.470 0.002 0.000 0.320 142 S C 0.533 175.158 174.600 0.043 0.000 1.111 142 S CA -0.934 57.303 58.200 0.060 0.000 0.870 142 S CB 1.438 64.681 63.200 0.073 0.000 1.331 142 S HN 0.455 nan 8.310 nan 0.000 0.635 143 K N 0.011 120.426 120.400 0.024 0.000 2.486 143 K HA 0.216 4.537 4.320 0.002 0.000 0.194 143 K C 1.539 178.153 176.600 0.023 0.000 1.033 143 K CA 0.236 56.532 56.287 0.014 0.000 1.004 143 K CB 0.012 32.509 32.500 -0.005 0.000 0.798 143 K HN 0.281 nan 8.250 nan 0.000 0.495 144 R N -0.252 120.274 120.500 0.044 0.000 2.221 144 R HA 0.119 4.460 4.340 0.002 0.000 0.195 144 R C 0.316 176.662 176.300 0.076 0.000 0.956 144 R CA 0.605 56.749 56.100 0.072 0.000 1.064 144 R CB 0.710 31.094 30.300 0.140 0.000 1.049 144 R HN -0.072 nan 8.270 nan 0.000 0.534 145 T N 2.765 117.366 114.554 0.078 0.000 2.792 145 T HA 0.323 4.674 4.350 0.002 0.000 0.280 145 T C -0.350 174.380 174.700 0.050 0.000 0.990 145 T CA -0.839 61.298 62.100 0.062 0.000 0.960 145 T CB 1.681 70.591 68.868 0.069 0.000 0.939 145 T HN 0.194 nan 8.240 nan 0.000 0.439 146 N N 1.567 120.290 118.700 0.037 0.000 2.525 146 N HA 0.314 5.055 4.740 0.002 0.000 0.288 146 N C 0.998 176.526 175.510 0.030 0.000 1.242 146 N CA -0.953 52.116 53.050 0.033 0.000 0.905 146 N CB 0.604 39.106 38.487 0.025 0.000 1.258 146 N HN 0.302 nan 8.380 nan 0.000 0.551 147 Q N -0.003 119.814 119.800 0.029 0.000 2.077 147 Q HA -0.177 4.164 4.340 0.002 0.000 0.206 147 Q C 1.816 177.826 176.000 0.017 0.000 0.989 147 Q CA 2.002 57.822 55.803 0.027 0.000 0.853 147 Q CB -0.231 28.522 28.738 0.026 0.000 0.907 147 Q HN 0.649 nan 8.270 nan 0.000 0.418 148 R N -0.520 119.987 120.500 0.011 0.000 2.091 148 R HA -0.054 4.287 4.340 0.002 0.000 0.238 148 R C 2.139 178.436 176.300 -0.006 0.000 1.136 148 R CA 1.945 58.046 56.100 0.002 0.000 0.959 148 R CB -1.188 29.112 30.300 0.001 0.000 0.856 148 R HN 0.437 nan 8.270 nan 0.000 0.437 149 G N -0.611 108.189 108.800 -0.000 0.000 2.418 149 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 149 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 149 G C 1.543 176.435 174.900 -0.014 0.000 1.158 149 G CA 0.825 45.921 45.100 -0.007 0.000 0.771 149 G HN 0.486 nan 8.290 nan 0.000 0.545 150 A N 0.949 123.771 122.820 0.002 0.000 1.933 150 A HA -0.009 4.312 4.320 0.002 0.000 0.218 150 A C 2.167 179.742 177.584 -0.015 0.000 1.175 150 A CA 1.874 53.913 52.037 0.003 0.000 0.628 150 A CB -0.344 18.675 19.000 0.032 0.000 0.814 150 A HN 0.481 nan 8.150 nan 0.000 0.444 151 E N -0.284 119.909 120.200 -0.011 0.000 2.106 151 E HA -0.118 4.233 4.350 0.002 0.000 0.192 151 E C 1.827 178.400 176.600 -0.046 0.000 0.984 151 E CA 1.114 57.503 56.400 -0.018 0.000 0.806 151 E CB -0.279 29.416 29.700 -0.009 0.000 0.750 151 E HN 0.698 nan 8.360 nan 0.000 0.458 152 I N 1.111 121.646 120.570 -0.057 0.000 2.315 152 I HA -0.229 3.942 4.170 0.002 0.000 0.248 152 I C 2.538 178.567 176.117 -0.146 0.000 1.117 152 I CA 0.639 61.885 61.300 -0.090 0.000 1.404 152 I CB -0.097 37.855 38.000 -0.079 0.000 1.071 152 I HN 0.133 nan 8.210 nan 0.000 0.419 153 L N 0.839 121.982 121.223 -0.135 0.000 2.046 153 L HA -0.185 4.156 4.340 0.002 0.000 0.208 153 L C 2.697 179.448 176.870 -0.200 0.000 1.077 153 L CA 1.643 56.367 54.840 -0.193 0.000 0.747 153 L CB -0.272 41.703 42.059 -0.139 0.000 0.896 153 L HN 0.199 nan 8.230 nan 0.000 0.432 154 A N -0.651 122.101 122.820 -0.113 0.000 1.933 154 A HA -0.290 4.031 4.320 0.002 0.000 0.218 154 A C 1.928 179.478 177.584 -0.056 0.000 1.175 154 A CA 1.963 53.970 52.037 -0.050 0.000 0.628 154 A CB -0.735 18.261 19.000 -0.006 0.000 0.814 154 A HN 0.599 nan 8.150 nan 0.000 0.444 155 D N -1.480 118.863 120.400 -0.095 0.000 2.269 155 D HA -0.053 4.588 4.640 0.002 0.000 0.208 155 D C 1.784 177.987 176.300 -0.162 0.000 0.963 155 D CA 1.615 55.559 54.000 -0.094 0.000 0.864 155 D CB 0.057 40.806 40.800 -0.085 0.000 0.936 155 D HN 0.352 nan 8.370 nan 0.000 0.505 156 T N -1.032 113.339 114.554 -0.306 0.000 2.894 156 T HA 0.053 4.404 4.350 0.002 0.000 0.258 156 T C 0.419 174.761 174.700 -0.596 0.000 1.043 156 T CA 0.540 62.314 62.100 -0.544 0.000 1.141 156 T CB -0.107 68.236 68.868 -0.874 0.000 0.873 156 T HN 0.090 nan 8.240 nan 0.000 0.449 157 F N 1.898 121.794 119.950 -0.090 0.000 2.387 157 F HA 0.410 4.937 4.527 0.001 0.000 0.332 157 F C 1.227 177.101 175.800 0.122 0.000 1.174 157 F CA -0.841 57.167 58.000 0.013 0.000 1.257 157 F CB 0.361 39.295 39.000 -0.111 0.000 1.569 157 F HN -0.126 nan 8.300 nan 0.000 0.554 158 K N -0.114 120.395 120.400 0.180 0.000 2.281 158 K HA -0.192 4.129 4.320 0.002 0.000 0.203 158 K C 0.825 177.520 176.600 0.158 0.000 1.046 158 K CA 1.230 57.597 56.287 0.133 0.000 0.938 158 K CB -0.013 32.524 32.500 0.063 0.000 0.737 158 K HN 0.359 nan 8.250 nan 0.000 0.458 159 D N -0.891 119.640 120.400 0.219 0.000 2.325 159 D HA 0.039 4.680 4.640 0.002 0.000 0.225 159 D C -1.043 175.187 176.300 -0.116 0.000 1.096 159 D CA 0.151 54.175 54.000 0.041 0.000 0.844 159 D CB 0.270 41.054 40.800 -0.028 0.000 0.925 159 D HN 0.014 nan 8.370 nan 0.000 0.513 160 Y N -0.491 119.935 120.300 0.209 0.000 2.477 160 Y HA 0.603 5.154 4.550 0.002 0.000 0.347 160 Y C 0.192 176.222 175.900 0.217 0.000 0.981 160 Y CA -1.618 56.633 58.100 0.252 0.000 1.033 160 Y CB 1.601 40.346 38.460 0.475 0.000 1.245 160 Y HN -0.188 nan 8.280 nan 0.000 0.455 161 A N 1.958 124.950 122.820 0.286 0.000 2.407 161 A HA 0.656 4.977 4.320 0.002 0.000 0.248 161 A C -0.883 176.829 177.584 0.213 0.000 1.082 161 A CA -0.322 51.822 52.037 0.179 0.000 0.785 161 A CB 0.244 19.298 19.000 0.090 0.000 1.020 161 A HN 0.520 nan 8.150 nan 0.000 0.489 162 V N 1.894 121.893 119.914 0.142 0.000 2.577 162 V HA 0.529 4.650 4.120 0.002 0.000 0.303 162 V C -0.207 175.939 176.094 0.086 0.000 1.042 162 V CA -0.396 61.979 62.300 0.125 0.000 0.872 162 V CB 1.816 33.694 31.823 0.092 0.000 0.998 162 V HN 0.912 nan 8.190 nan 0.000 0.423 163 S N 2.272 118.023 115.700 0.084 0.000 2.526 163 S HA 0.727 5.198 4.470 0.002 0.000 0.293 163 S C 0.007 174.745 174.600 0.229 0.000 1.092 163 S CA -0.736 57.562 58.200 0.163 0.000 0.980 163 S CB 2.114 65.457 63.200 0.238 0.000 1.048 163 S HN 0.935 nan 8.310 nan 0.000 0.483 164 T N -0.849 113.814 114.554 0.183 0.000 2.934 164 T HA 0.774 5.125 4.350 0.002 0.000 0.283 164 T C -0.405 174.397 174.700 0.169 0.000 1.005 164 T CA -0.801 61.399 62.100 0.167 0.000 1.041 164 T CB 1.435 70.370 68.868 0.112 0.000 1.042 164 T HN 0.529 nan 8.240 nan 0.000 0.505 165 V N 2.404 122.407 119.914 0.149 0.000 2.733 165 V HA 0.566 4.687 4.120 0.002 0.000 0.306 165 V C -2.975 173.185 176.094 0.110 0.000 1.084 165 V CA -2.438 59.934 62.300 0.121 0.000 0.905 165 V CB 2.318 34.208 31.823 0.112 0.000 1.010 165 V HN 0.831 nan 8.190 nan 0.000 0.424 166 P HA 0.239 nan 4.420 nan 0.000 0.271 166 P C -0.969 176.403 177.300 0.119 0.000 1.220 166 P CA 0.056 63.209 63.100 0.087 0.000 0.768 166 P CB 0.858 32.595 31.700 0.062 0.000 0.848 167 V N 5.272 125.260 119.914 0.123 0.000 2.333 167 V HA 0.052 4.173 4.120 0.002 0.000 0.274 167 V C 1.299 177.467 176.094 0.123 0.000 1.028 167 V CA -0.050 62.353 62.300 0.172 0.000 0.851 167 V CB 1.075 32.981 31.823 0.138 0.000 1.000 167 V HN 0.380 nan 8.190 nan 0.000 0.456 168 V N 3.219 123.204 119.914 0.117 0.000 2.388 168 V HA 0.028 4.149 4.120 0.002 0.000 0.217 168 V C 0.973 177.098 176.094 0.051 0.000 1.085 168 V CA 0.944 63.278 62.300 0.057 0.000 1.092 168 V CB -0.052 31.777 31.823 0.011 0.000 0.695 168 V HN 0.819 nan 8.190 nan 0.000 0.482 169 D N 1.133 121.557 120.400 0.040 0.000 3.179 169 D HA 0.595 5.236 4.640 0.002 0.000 0.267 169 D C -0.179 176.160 176.300 0.064 0.000 1.348 169 D CA 0.485 54.505 54.000 0.033 0.000 0.897 169 D CB 0.619 41.422 40.800 0.006 0.000 1.062 169 D HN 0.422 nan 8.370 nan 0.000 0.494 170 A N 0.019 122.894 122.820 0.092 0.000 2.610 170 A HA 0.332 4.653 4.320 0.002 0.000 0.291 170 A C 0.281 177.874 177.584 0.016 0.000 1.086 170 A CA -0.619 51.478 52.037 0.100 0.000 0.677 170 A CB 0.989 20.150 19.000 0.270 0.000 1.278 170 A HN 0.130 nan 8.150 nan 0.000 0.414 171 L N 0.434 121.611 121.223 -0.076 0.000 2.023 171 L HA 0.228 4.569 4.340 0.002 0.000 0.205 171 L C 0.706 177.386 176.870 -0.316 0.000 1.073 171 L CA 2.163 56.850 54.840 -0.255 0.000 0.745 171 L CB -0.599 41.217 42.059 -0.405 0.000 0.900 171 L HN 0.783 nan 8.230 nan 0.000 0.435 172 H N -3.024 116.009 119.070 -0.061 0.000 2.834 172 H HA 0.267 4.829 4.556 0.010 0.000 0.369 172 H C 0.416 175.599 175.328 -0.241 0.000 1.174 172 H CA -0.532 55.453 56.048 -0.106 0.000 1.165 172 H CB 1.414 31.109 29.762 -0.111 0.000 1.820 172 H HN 0.002 nan 8.280 nan 0.000 0.558 173 L N 1.154 122.317 121.223 -0.100 0.000 2.042 173 L HA -0.091 4.250 4.340 0.002 0.000 0.210 173 L C 1.255 177.701 176.870 -0.707 0.000 1.076 173 L CA 1.899 56.497 54.840 -0.403 0.000 0.749 173 L CB -0.341 41.629 42.059 -0.149 0.000 0.893 173 L HN 0.493 nan 8.230 nan 0.000 0.432 174 K N -0.817 119.385 120.400 -0.330 0.000 2.569 174 K HA 0.077 4.397 4.320 0.002 0.000 0.193 174 K C 1.669 178.133 176.600 -0.226 0.000 1.026 174 K CA 0.433 56.561 56.287 -0.266 0.000 1.093 174 K CB -0.018 32.414 32.500 -0.113 0.000 0.849 174 K HN 0.286 nan 8.250 nan 0.000 0.509 175 S N 0.619 116.142 115.700 -0.295 0.000 2.515 175 S HA -0.055 4.416 4.470 0.002 0.000 0.231 175 S C 0.736 175.324 174.600 -0.021 0.000 0.987 175 S CA 0.637 58.774 58.200 -0.105 0.000 0.936 175 S CB -0.005 63.181 63.200 -0.023 0.000 0.766 175 S HN 0.493 nan 8.310 nan 0.000 0.528 176 F N -0.491 119.464 119.950 0.008 0.000 2.859 176 F HA 0.558 5.081 4.527 -0.005 0.000 0.324 176 F C -0.011 175.779 175.800 -0.015 0.000 1.158 176 F CA -1.794 56.198 58.000 -0.014 0.000 1.147 176 F CB -0.637 38.349 39.000 -0.024 0.000 1.137 176 F HN 0.213 nan 8.300 nan 0.000 0.516 177 C N -0.188 119.096 119.300 -0.026 0.000 3.306 177 C HA 0.928 5.389 4.460 0.002 0.000 0.335 177 C C -0.598 174.385 174.990 -0.012 0.000 1.382 177 C CA -0.404 58.628 59.018 0.023 0.000 1.254 177 C CB 1.407 29.170 27.740 0.038 0.000 1.555 177 C HN 1.120 nan 8.230 nan 0.000 0.463 178 S N 0.588 116.302 115.700 0.023 0.000 2.688 178 S HA 0.560 5.031 4.470 0.002 0.000 0.269 178 S C -1.437 173.202 174.600 0.066 0.000 1.060 178 S CA -0.750 57.479 58.200 0.047 0.000 0.844 178 S CB 0.565 63.807 63.200 0.070 0.000 1.095 178 S HN 1.114 nan 8.310 nan 0.000 0.466 179 M N 1.660 121.324 119.600 0.107 0.000 2.185 179 M HA 0.575 5.056 4.480 0.002 0.000 0.357 179 M C 1.026 177.414 176.300 0.146 0.000 1.260 179 M CA -0.245 55.130 55.300 0.125 0.000 1.124 179 M CB 0.676 33.439 32.600 0.272 0.000 1.600 179 M HN 1.101 nan 8.290 nan 0.000 0.467 180 A N 1.993 124.852 122.820 0.064 0.000 2.390 180 A HA 0.623 4.944 4.320 0.002 0.000 0.232 180 A C 0.817 178.309 177.584 -0.154 0.000 1.233 180 A CA 0.558 52.634 52.037 0.064 0.000 0.907 180 A CB 0.219 19.272 19.000 0.088 0.000 0.967 180 A HN 0.929 nan 8.150 nan 0.000 0.512 181 G N -1.161 107.375 108.800 -0.439 0.000 2.315 181 G HA2 0.412 4.373 3.960 0.002 0.000 0.294 181 G HA3 0.412 4.373 3.960 0.002 0.000 0.294 181 G C -3.601 171.042 174.900 -0.427 0.000 1.300 181 G CA -0.767 43.747 45.100 -0.978 0.000 0.843 181 G HN -0.132 nan 8.290 nan 0.000 0.527 182 P HA 0.203 nan 4.420 nan 0.000 0.263 182 P C 0.446 177.673 177.300 -0.122 0.000 1.195 182 P CA 0.730 63.773 63.100 -0.095 0.000 0.762 182 P CB 0.543 32.257 31.700 0.023 0.000 0.799 183 N N 1.028 119.626 118.700 -0.171 0.000 2.713 183 N HA -0.211 4.530 4.740 0.002 0.000 0.251 183 N C -0.896 174.670 175.510 0.094 0.000 1.117 183 N CA 0.750 53.810 53.050 0.018 0.000 0.770 183 N CB -1.274 37.224 38.487 0.018 0.000 1.137 183 N HN 0.280 nan 8.380 nan 0.000 0.566 184 L N 0.924 122.142 121.223 -0.007 0.000 2.319 184 L HA 0.611 4.952 4.340 0.002 0.000 0.281 184 L C -0.630 176.227 176.870 -0.023 0.000 1.005 184 L CA -0.667 54.170 54.840 -0.006 0.000 0.828 184 L CB 1.112 43.143 42.059 -0.048 0.000 1.227 184 L HN 0.117 nan 8.230 nan 0.000 0.415 185 I N 5.153 125.712 120.570 -0.019 0.000 2.321 185 I HA 0.525 4.696 4.170 0.002 0.000 0.291 185 I C 0.384 176.490 176.117 -0.018 0.000 0.998 185 I CA -0.628 60.644 61.300 -0.047 0.000 1.227 185 I CB 1.692 39.621 38.000 -0.118 0.000 1.368 185 I HN 0.764 nan 8.210 nan 0.000 0.466 186 A N 7.277 130.107 122.820 0.017 0.000 2.366 186 A HA 0.659 4.980 4.320 0.002 0.000 0.272 186 A C -0.679 176.923 177.584 0.030 0.000 1.135 186 A CA -0.075 51.984 52.037 0.035 0.000 0.804 186 A CB 0.476 19.559 19.000 0.139 0.000 1.064 186 A HN 0.622 nan 8.150 nan 0.000 0.499 187 I N 1.447 122.021 120.570 0.006 0.000 2.722 187 I HA 0.639 4.810 4.170 0.002 0.000 0.295 187 I C 0.578 176.700 176.117 0.009 0.000 1.161 187 I CA 0.017 61.338 61.300 0.035 0.000 1.032 187 I CB 2.037 40.041 38.000 0.007 0.000 1.244 187 I HN 0.753 nan 8.210 nan 0.000 0.421 188 G N 3.150 111.979 108.800 0.049 0.000 2.651 188 G HA2 0.359 4.320 3.960 0.002 0.000 0.260 188 G HA3 0.359 4.320 3.960 0.002 0.000 0.260 188 G C 0.100 174.962 174.900 -0.062 0.000 1.216 188 G CA -0.109 44.987 45.100 -0.006 0.000 0.913 188 G HN 0.633 nan 8.290 nan 0.000 0.535 189 S N -0.800 114.857 115.700 -0.072 0.000 2.540 189 S HA 0.140 4.611 4.470 0.002 0.000 0.218 189 S C 1.492 176.036 174.600 -0.094 0.000 0.977 189 S CA 0.161 58.313 58.200 -0.079 0.000 0.918 189 S CB -0.006 63.157 63.200 -0.063 0.000 0.806 189 S HN 0.919 nan 8.310 nan 0.000 0.496 190 S N 1.521 117.152 115.700 -0.116 0.000 2.580 190 S HA 0.141 4.612 4.470 0.002 0.000 0.266 190 S C 1.055 175.559 174.600 -0.159 0.000 1.354 190 S CA -0.409 57.715 58.200 -0.127 0.000 1.008 190 S CB 0.734 63.851 63.200 -0.138 0.000 0.898 190 S HN 0.454 nan 8.310 nan 0.000 0.555 191 E N 0.902 121.024 120.200 -0.130 0.000 2.058 191 E HA -0.206 4.145 4.350 0.002 0.000 0.194 191 E C 2.058 178.550 176.600 -0.180 0.000 0.997 191 E CA 1.523 57.848 56.400 -0.125 0.000 0.801 191 E CB -0.465 29.181 29.700 -0.089 0.000 0.746 191 E HN 0.743 nan 8.360 nan 0.000 0.450 192 S N -0.307 115.256 115.700 -0.228 0.000 2.356 192 S HA -0.161 4.310 4.470 0.002 0.000 0.223 192 S C 2.057 176.304 174.600 -0.588 0.000 1.032 192 S CA 1.438 59.444 58.200 -0.324 0.000 1.005 192 S CB -0.377 62.644 63.200 -0.299 0.000 0.867 192 S HN 0.454 nan 8.310 nan 0.000 0.449 193 A N 1.251 123.609 122.820 -0.770 0.000 1.877 193 A HA -0.103 4.218 4.320 0.002 0.000 0.216 193 A C 2.270 179.609 177.584 -0.409 0.000 1.186 193 A CA 1.553 53.013 52.037 -0.962 0.000 0.620 193 A CB -0.790 17.861 19.000 -0.581 0.000 0.822 193 A HN 0.590 nan 8.150 nan 0.000 0.443 194 Q N -0.434 119.209 119.800 -0.262 0.000 2.119 194 Q HA -0.164 4.177 4.340 0.002 0.000 0.201 194 Q C 2.055 177.976 176.000 -0.132 0.000 0.972 194 Q CA 1.786 57.497 55.803 -0.154 0.000 0.847 194 Q CB -0.323 28.344 28.738 -0.119 0.000 0.903 194 Q HN 0.799 nan 8.270 nan 0.000 0.433 195 K N 0.352 120.663 120.400 -0.149 0.000 2.057 195 K HA -0.064 4.257 4.320 0.002 0.000 0.206 195 K C 2.019 178.567 176.600 -0.086 0.000 1.050 195 K CA 1.046 57.271 56.287 -0.103 0.000 0.935 195 K CB -0.038 32.404 32.500 -0.096 0.000 0.715 195 K HN 0.118 nan 8.250 nan 0.000 0.439 196 A N 1.247 124.000 122.820 -0.111 0.000 1.902 196 A HA -0.161 4.160 4.320 0.002 0.000 0.217 196 A C 2.033 179.588 177.584 -0.048 0.000 1.181 196 A CA 1.390 53.415 52.037 -0.021 0.000 0.623 196 A CB -0.619 18.452 19.000 0.118 0.000 0.818 196 A HN 0.394 nan 8.150 nan 0.000 0.443 197 L N 0.047 121.228 121.223 -0.070 0.000 2.046 197 L HA -0.124 4.217 4.340 0.002 0.000 0.208 197 L C 2.284 179.091 176.870 -0.105 0.000 1.077 197 L CA 2.665 57.443 54.840 -0.104 0.000 0.747 197 L CB -0.552 41.459 42.059 -0.080 0.000 0.896 197 L HN 0.465 nan 8.230 nan 0.000 0.432 198 K N -0.364 119.993 120.400 -0.073 0.000 2.097 198 K HA -0.179 4.142 4.320 0.002 0.000 0.206 198 K C 2.076 178.653 176.600 -0.039 0.000 1.049 198 K CA 1.954 58.212 56.287 -0.049 0.000 0.933 198 K CB -0.239 32.237 32.500 -0.041 0.000 0.717 198 K HN 0.463 nan 8.250 nan 0.000 0.442 199 I N 0.680 121.225 120.570 -0.043 0.000 2.252 199 I HA -0.281 3.890 4.170 0.002 0.000 0.245 199 I C 2.469 178.567 176.117 -0.031 0.000 1.102 199 I CA 1.139 62.430 61.300 -0.016 0.000 1.385 199 I CB -0.171 37.830 38.000 0.001 0.000 1.064 199 I HN 0.249 nan 8.210 nan 0.000 0.414 200 M N -0.119 119.384 119.600 -0.161 0.000 2.117 200 M HA -0.252 4.229 4.480 0.002 0.000 0.262 200 M C 2.329 178.546 176.300 -0.138 0.000 1.065 200 M CA 1.871 56.932 55.300 -0.399 0.000 1.114 200 M CB -0.487 31.481 32.600 -1.053 0.000 1.361 200 M HN 0.266 nan 8.290 nan 0.000 0.408 201 Q N -0.324 119.430 119.800 -0.077 0.000 2.167 201 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 201 Q C 2.038 178.096 176.000 0.096 0.000 0.970 201 Q CA 1.208 57.050 55.803 0.065 0.000 0.855 201 Q CB -0.215 28.545 28.738 0.037 0.000 0.911 201 Q HN 0.422 nan 8.270 nan 0.000 0.438 202 Q N 0.804 120.641 119.800 0.062 0.000 2.119 202 Q HA -0.057 4.284 4.340 0.002 0.000 0.201 202 Q C 1.802 177.866 176.000 0.106 0.000 0.972 202 Q CA 1.487 57.331 55.803 0.068 0.000 0.847 202 Q CB 0.048 28.812 28.738 0.044 0.000 0.903 202 Q HN 0.358 nan 8.270 nan 0.000 0.433 203 M N -0.629 119.061 119.600 0.150 0.000 2.254 203 M HA 0.020 4.501 4.480 0.002 0.000 0.265 203 M C 1.005 177.440 176.300 0.226 0.000 1.066 203 M CA 0.391 55.806 55.300 0.191 0.000 1.123 203 M CB 0.039 32.789 32.600 0.250 0.000 1.388 203 M HN 0.010 nan 8.290 nan 0.000 0.425 204 S N 1.119 117.003 115.700 0.306 0.000 2.601 204 S HA 0.046 4.517 4.470 0.002 0.000 0.271 204 S C 0.407 175.124 174.600 0.196 0.000 1.305 204 S CA -0.691 57.695 58.200 0.310 0.000 1.022 204 S CB 0.684 64.212 63.200 0.547 0.000 0.940 204 S HN 0.436 nan 8.310 nan 0.000 0.525 205 D N 1.272 121.763 120.400 0.152 0.000 2.368 205 D HA 0.054 4.695 4.640 0.002 0.000 0.218 205 D C 0.158 176.499 176.300 0.068 0.000 1.112 205 D CA 0.027 54.079 54.000 0.088 0.000 0.834 205 D CB -0.240 40.598 40.800 0.063 0.000 0.953 205 D HN 0.539 nan 8.370 nan 0.000 0.505 206 H N 0.771 119.823 119.070 -0.029 0.000 2.538 206 H HA 0.370 4.926 4.556 0.001 0.000 0.353 206 H C -0.835 174.349 175.328 -0.239 0.000 1.109 206 H CA -0.794 55.144 56.048 -0.184 0.000 1.192 206 H CB 1.928 31.494 29.762 -0.327 0.000 1.555 206 H HN -0.069 nan 8.280 nan 0.000 0.518 207 R N 5.048 125.177 120.500 -0.618 0.000 2.216 207 R HA 0.149 4.489 4.340 0.002 0.000 0.332 207 R C -1.210 174.885 176.300 -0.341 0.000 1.056 207 R CA -0.274 55.624 56.100 -0.336 0.000 0.901 207 R CB 0.071 30.207 30.300 -0.273 0.000 1.039 207 R HN 0.440 nan 8.270 nan 0.000 0.456 208 Y N 2.043 122.360 120.300 0.027 0.000 2.376 208 Y HA 0.207 4.759 4.550 0.003 0.000 0.325 208 Y C 0.557 176.451 175.900 -0.010 0.000 1.199 208 Y CA -0.360 57.769 58.100 0.049 0.000 1.206 208 Y CB 1.205 39.696 38.460 0.052 0.000 1.229 208 Y HN 0.527 nan 8.280 nan 0.000 0.480 209 D N 1.662 122.154 120.400 0.154 0.000 2.294 209 D HA 0.296 4.937 4.640 0.002 0.000 0.250 209 D C -0.712 175.622 176.300 0.057 0.000 1.058 209 D CA -0.470 53.568 54.000 0.064 0.000 0.950 209 D CB 1.561 42.380 40.800 0.033 0.000 1.158 209 D HN 0.543 nan 8.370 nan 0.000 0.453 210 K N -0.429 119.978 120.400 0.012 0.000 2.477 210 K HA 0.630 4.951 4.320 0.002 0.000 0.255 210 K C -1.547 175.028 176.600 -0.041 0.000 0.952 210 K CA -1.018 55.261 56.287 -0.013 0.000 0.826 210 K CB 1.781 34.270 32.500 -0.019 0.000 1.331 210 K HN 0.166 nan 8.250 nan 0.000 0.437 211 L N 1.662 122.850 121.223 -0.059 0.000 2.345 211 L HA 0.373 4.714 4.340 0.002 0.000 0.274 211 L C -1.305 175.489 176.870 -0.127 0.000 0.999 211 L CA 0.164 54.939 54.840 -0.107 0.000 0.849 211 L CB 1.720 43.707 42.059 -0.121 0.000 1.220 211 L HN 0.804 nan 8.230 nan 0.000 0.422 212 T N 4.769 119.246 114.554 -0.128 0.000 2.771 212 T HA 0.597 4.948 4.350 0.002 0.000 0.291 212 T C -0.205 174.396 174.700 -0.166 0.000 0.954 212 T CA -0.326 61.702 62.100 -0.120 0.000 1.045 212 T CB 1.071 69.886 68.868 -0.089 0.000 0.917 212 T HN 0.505 nan 8.240 nan 0.000 0.484 213 V N 2.300 122.119 119.914 -0.158 0.000 2.715 213 V HA 0.601 4.722 4.120 0.002 0.000 0.310 213 V C -1.968 174.064 176.094 -0.104 0.000 1.054 213 V CA -2.440 59.755 62.300 -0.175 0.000 0.928 213 V CB 1.956 33.643 31.823 -0.227 0.000 1.007 213 V HN 0.483 nan 8.190 nan 0.000 0.437 214 P HA -0.015 nan 4.420 nan 0.000 0.221 214 P C -0.110 177.168 177.300 -0.037 0.000 1.150 214 P CA 0.949 64.021 63.100 -0.046 0.000 0.800 214 P CB 0.284 31.971 31.700 -0.022 0.000 0.787 215 D N 0.768 121.131 120.400 -0.063 0.000 2.392 215 D HA 0.073 4.714 4.640 0.002 0.000 0.228 215 D C 0.398 176.611 176.300 -0.144 0.000 1.074 215 D CA -0.365 53.570 54.000 -0.108 0.000 0.838 215 D CB 1.477 42.144 40.800 -0.222 0.000 1.067 215 D HN -0.164 nan 8.370 nan 0.000 0.511 216 D N 1.128 121.485 120.400 -0.071 0.000 2.133 216 D HA -0.160 4.481 4.640 0.002 0.000 0.192 216 D C 1.783 178.068 176.300 -0.026 0.000 1.001 216 D CA 1.548 55.546 54.000 -0.004 0.000 0.844 216 D CB 0.042 40.874 40.800 0.054 0.000 0.944 216 D HN 0.322 nan 8.370 nan 0.000 0.447 217 T N -0.060 114.423 114.554 -0.118 0.000 2.803 217 T HA -0.128 4.223 4.350 0.002 0.000 0.269 217 T C 1.802 176.387 174.700 -0.193 0.000 1.052 217 T CA 1.363 63.380 62.100 -0.137 0.000 1.136 217 T CB -0.293 68.492 68.868 -0.139 0.000 0.864 217 T HN 0.227 nan 8.240 nan 0.000 0.467 218 A N 0.777 123.375 122.820 -0.369 0.000 2.209 218 A HA 0.436 4.757 4.320 0.002 0.000 0.212 218 A C 2.323 179.970 177.584 0.103 0.000 1.158 218 A CA 1.062 52.998 52.037 -0.167 0.000 0.742 218 A CB -0.551 18.318 19.000 -0.219 0.000 0.790 218 A HN 0.474 nan 8.150 nan 0.000 0.472 219 A N -0.186 122.668 122.820 0.056 0.000 2.208 219 A HA 0.030 4.351 4.320 0.002 0.000 0.209 219 A C 1.052 178.714 177.584 0.130 0.000 1.161 219 A CA 0.154 52.266 52.037 0.126 0.000 0.782 219 A CB -0.304 18.747 19.000 0.085 0.000 0.816 219 A HN 0.472 nan 8.150 nan 0.000 0.477 220 N N 0.969 119.720 118.700 0.086 0.000 2.420 220 N HA 0.331 5.072 4.740 0.002 0.000 0.249 220 N C -0.556 175.003 175.510 0.081 0.000 1.033 220 N CA 0.286 53.376 53.050 0.068 0.000 0.944 220 N CB 0.726 39.237 38.487 0.040 0.000 1.113 220 N HN 0.508 nan 8.380 nan 0.000 0.502 221 C N 2.332 121.682 119.300 0.083 0.000 3.285 221 C HA 0.700 5.161 4.460 0.002 0.000 0.320 221 C C -0.316 174.720 174.990 0.078 0.000 1.411 221 C CA -1.071 57.979 59.018 0.054 0.000 1.429 221 C CB 0.437 28.169 27.740 -0.014 0.000 1.812 221 C HN 0.554 nan 8.230 nan 0.000 0.454 222 I N 1.378 121.984 120.570 0.061 0.000 2.410 222 I HA 0.348 4.519 4.170 0.002 0.000 0.286 222 I C -1.190 174.970 176.117 0.072 0.000 1.009 222 I CA -0.270 61.063 61.300 0.056 0.000 1.111 222 I CB 1.317 39.317 38.000 0.001 0.000 1.262 222 I HN 0.764 nan 8.210 nan 0.000 0.443 223 Y N 7.818 128.107 120.300 -0.018 0.000 2.342 223 Y HA 0.754 5.305 4.550 0.001 0.000 0.334 223 Y C -1.413 174.419 175.900 -0.114 0.000 1.067 223 Y CA -0.650 57.433 58.100 -0.027 0.000 1.128 223 Y CB 1.018 39.484 38.460 0.011 0.000 1.200 223 Y HN 0.402 nan 8.280 nan 0.000 0.464 224 L N 5.307 125.920 121.223 -1.015 0.000 2.409 224 L HA 0.397 4.738 4.340 0.002 0.000 0.262 224 L C -1.226 175.071 176.870 -0.954 0.000 0.992 224 L CA -0.981 53.346 54.840 -0.855 0.000 0.817 224 L CB 2.431 44.243 42.059 -0.411 0.000 1.350 224 L HN 0.683 nan 8.230 nan 0.000 0.411 225 N N 2.425 120.749 118.700 -0.626 0.000 2.558 225 N HA 0.451 5.192 4.740 0.002 0.000 0.242 225 N C -1.225 174.179 175.510 -0.177 0.000 0.979 225 N CA -0.469 52.406 53.050 -0.292 0.000 0.931 225 N CB 0.732 39.154 38.487 -0.108 0.000 1.122 225 N HN 0.326 nan 8.380 nan 0.000 0.508 226 I N 5.372 125.859 120.570 -0.138 0.000 2.336 226 I HA 0.297 4.468 4.170 0.002 0.000 0.292 226 I C -1.226 174.850 176.117 -0.068 0.000 0.991 226 I CA -2.445 58.792 61.300 -0.104 0.000 1.227 226 I CB 1.273 39.209 38.000 -0.106 0.000 1.366 226 I HN 0.493 nan 8.210 nan 0.000 0.466 227 P HA -0.101 nan 4.420 nan 0.000 0.218 227 P C 0.908 178.183 177.300 -0.041 0.000 1.148 227 P CA 1.125 64.201 63.100 -0.040 0.000 0.822 227 P CB 0.416 32.096 31.700 -0.033 0.000 0.784 228 S N -0.853 114.820 115.700 -0.046 0.000 2.631 228 S HA 0.146 4.617 4.470 0.002 0.000 0.217 228 S C 1.209 175.784 174.600 -0.042 0.000 0.958 228 S CA 0.293 58.469 58.200 -0.041 0.000 0.920 228 S CB -0.154 63.021 63.200 -0.042 0.000 0.776 228 S HN 0.318 nan 8.310 nan 0.000 0.517 229 K N -0.626 119.746 120.400 -0.047 0.000 2.601 229 K HA 0.315 4.636 4.320 0.002 0.000 0.214 229 K C 0.888 177.461 176.600 -0.046 0.000 1.628 229 K CA 0.344 56.606 56.287 -0.042 0.000 1.036 229 K CB 1.231 33.705 32.500 -0.044 0.000 1.352 229 K HN 0.260 nan 8.250 nan 0.000 0.607 230 G N 1.627 110.393 108.800 -0.057 0.000 2.488 230 G HA2 -0.272 3.689 3.960 0.002 0.000 0.237 230 G HA3 -0.272 3.689 3.960 0.002 0.000 0.237 230 G C -0.864 174.027 174.900 -0.014 0.000 1.209 230 G CA -0.403 44.651 45.100 -0.077 0.000 0.929 230 G HN 0.371 nan 8.290 nan 0.000 0.578 231 H N -0.272 118.740 119.070 -0.097 0.000 2.848 231 H HA 0.417 4.975 4.556 0.002 0.000 0.317 231 H C 0.041 175.303 175.328 -0.110 0.000 1.046 231 H CA -0.027 55.935 56.048 -0.142 0.000 1.470 231 H CB 0.877 30.356 29.762 -0.472 0.000 1.483 231 H HN 0.410 nan 8.280 nan 0.000 0.548 232 V N 5.029 124.947 119.914 0.006 0.000 2.735 232 V HA 0.258 4.379 4.120 0.002 0.000 0.310 232 V C -0.700 175.467 176.094 0.121 0.000 1.061 232 V CA -0.797 61.521 62.300 0.030 0.000 0.913 232 V CB 2.215 33.986 31.823 -0.087 0.000 1.005 232 V HN 0.417 nan 8.190 nan 0.000 0.428 233 L N 5.044 126.380 121.223 0.188 0.000 2.439 233 L HA 0.663 5.004 4.340 0.002 0.000 0.270 233 L C -1.358 175.549 176.870 0.063 0.000 0.972 233 L CA -0.193 54.761 54.840 0.190 0.000 0.836 233 L CB 1.675 43.910 42.059 0.294 0.000 1.255 233 L HN 0.510 nan 8.230 nan 0.000 0.404 234 L N 5.773 126.988 121.223 -0.014 0.000 2.265 234 L HA 0.546 4.887 4.340 0.002 0.000 0.288 234 L C -0.358 176.454 176.870 -0.097 0.000 1.058 234 L CA 0.000 54.784 54.840 -0.094 0.000 0.809 234 L CB 0.682 42.687 42.059 -0.090 0.000 1.179 234 L HN 0.803 nan 8.230 nan 0.000 0.429 235 H N 1.373 120.341 119.070 -0.169 0.000 2.946 235 H HA 0.715 5.272 4.556 0.001 0.000 0.365 235 H C -0.581 174.699 175.328 -0.080 0.000 1.197 235 H CA -1.270 54.612 56.048 -0.276 0.000 1.131 235 H CB 0.866 30.170 29.762 -0.763 0.000 1.849 235 H HN 0.228 nan 8.280 nan 0.000 0.555 236 R N 0.852 121.451 120.500 0.165 0.000 2.679 236 R HA 0.149 4.490 4.340 0.002 0.000 0.268 236 R C 0.155 176.626 176.300 0.285 0.000 1.044 236 R CA 0.372 56.609 56.100 0.230 0.000 1.105 236 R CB 0.162 30.685 30.300 0.371 0.000 0.989 236 R HN 0.982 nan 8.270 nan 0.000 0.447 237 T N -0.760 113.896 114.554 0.170 0.000 2.856 237 T HA 0.134 4.485 4.350 0.002 0.000 0.306 237 T C -1.734 173.076 174.700 0.183 0.000 1.062 237 T CA -1.387 60.796 62.100 0.138 0.000 1.083 237 T CB 0.866 69.770 68.868 0.060 0.000 0.984 237 T HN 0.239 nan 8.240 nan 0.000 0.542 238 P HA 0.029 nan 4.420 nan 0.000 0.221 238 P C 1.102 178.445 177.300 0.072 0.000 1.150 238 P CA 0.682 63.862 63.100 0.133 0.000 0.800 238 P CB 0.068 31.837 31.700 0.114 0.000 0.787 239 E N -0.453 119.772 120.200 0.042 0.000 2.208 239 E HA -0.132 4.219 4.350 0.002 0.000 0.193 239 E C 1.747 178.313 176.600 -0.057 0.000 0.988 239 E CA 1.032 57.431 56.400 -0.001 0.000 0.828 239 E CB -0.428 29.271 29.700 -0.003 0.000 0.763 239 E HN 0.426 nan 8.360 nan 0.000 0.478 240 E N -0.981 119.175 120.200 -0.073 0.000 2.057 240 E HA 0.017 4.368 4.350 0.002 0.000 0.190 240 E C -0.177 176.099 176.600 -0.540 0.000 0.969 240 E CA 0.588 56.812 56.400 -0.293 0.000 0.812 240 E CB 0.268 29.852 29.700 -0.194 0.000 0.777 240 E HN 0.236 nan 8.360 nan 0.000 0.455 241 Y N -0.412 119.938 120.300 0.083 0.000 2.628 241 Y HA 0.221 4.770 4.550 -0.002 0.000 0.354 241 Y C -2.180 173.770 175.900 0.084 0.000 1.061 241 Y CA -1.921 56.228 58.100 0.082 0.000 1.251 241 Y CB 1.426 39.947 38.460 0.103 0.000 1.098 241 Y HN 0.039 nan 8.280 nan 0.000 0.626 242 P HA -0.214 nan 4.420 nan 0.000 0.216 242 P C 1.345 178.708 177.300 0.105 0.000 1.157 242 P CA 1.709 64.875 63.100 0.110 0.000 0.880 242 P CB 0.526 32.266 31.700 0.066 0.000 0.791 243 E N -0.778 119.484 120.200 0.102 0.000 2.150 243 E HA -0.070 4.281 4.350 0.002 0.000 0.193 243 E C 2.073 178.694 176.600 0.036 0.000 0.985 243 E CA 1.065 57.501 56.400 0.060 0.000 0.814 243 E CB -0.798 28.933 29.700 0.051 0.000 0.752 243 E HN 0.250 nan 8.360 nan 0.000 0.466 244 S N 0.636 116.384 115.700 0.081 0.000 2.406 244 S HA 0.044 4.515 4.470 0.002 0.000 0.224 244 S C 2.043 176.669 174.600 0.042 0.000 1.030 244 S CA 0.658 58.866 58.200 0.014 0.000 0.958 244 S CB 0.040 63.280 63.200 0.066 0.000 0.811 244 S HN 0.369 nan 8.310 nan 0.000 0.489 245 A N 2.113 125.033 122.820 0.167 0.000 1.972 245 A HA -0.133 4.188 4.320 0.002 0.000 0.219 245 A C 1.971 179.587 177.584 0.054 0.000 1.169 245 A CA 1.400 53.537 52.037 0.167 0.000 0.635 245 A CB -0.415 18.718 19.000 0.222 0.000 0.810 245 A HN 0.438 nan 8.150 nan 0.000 0.446 246 K N -0.462 119.956 120.400 0.030 0.000 2.147 246 K HA -0.063 4.258 4.320 0.002 0.000 0.205 246 K C 1.803 178.370 176.600 -0.055 0.000 1.049 246 K CA 1.348 57.634 56.287 -0.001 0.000 0.936 246 K CB -0.290 32.210 32.500 0.001 0.000 0.722 246 K HN 0.350 nan 8.250 nan 0.000 0.446 247 V N 0.379 120.215 119.914 -0.130 0.000 2.323 247 V HA -0.226 3.895 4.120 0.002 0.000 0.244 247 V C 1.798 177.741 176.094 -0.251 0.000 1.041 247 V CA 1.532 63.698 62.300 -0.224 0.000 1.025 247 V CB -0.595 31.017 31.823 -0.351 0.000 0.656 247 V HN 0.246 nan 8.190 nan 0.000 0.451 248 Y N 0.303 120.493 120.300 -0.184 0.000 2.315 248 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 248 Y C 2.640 178.430 175.900 -0.182 0.000 1.154 248 Y CA 1.105 59.050 58.100 -0.259 0.000 1.229 248 Y CB -0.093 38.035 38.460 -0.553 0.000 0.980 248 Y HN 0.243 nan 8.280 nan 0.000 0.540 249 E N 0.365 120.568 120.200 0.005 0.000 2.333 249 E HA -0.157 4.194 4.350 0.002 0.000 0.198 249 E C 1.695 178.306 176.600 0.018 0.000 1.007 249 E CA 0.714 57.132 56.400 0.029 0.000 0.845 249 E CB -0.077 29.642 29.700 0.033 0.000 0.766 249 E HN 0.448 nan 8.360 nan 0.000 0.507 250 K N 0.254 120.645 120.400 -0.015 0.000 2.362 250 K HA -0.003 4.318 4.320 0.002 0.000 0.200 250 K C 1.016 177.615 176.600 -0.002 0.000 1.046 250 K CA 0.243 56.520 56.287 -0.017 0.000 0.952 250 K CB -0.122 32.348 32.500 -0.050 0.000 0.753 250 K HN 0.201 nan 8.250 nan 0.000 0.466 251 L N 2.202 123.420 121.223 -0.008 0.000 2.384 251 L HA 0.094 4.435 4.340 0.002 0.000 0.258 251 L C 0.984 177.924 176.870 0.116 0.000 1.266 251 L CA -0.324 54.516 54.840 -0.000 0.000 1.162 251 L CB 0.157 42.087 42.059 -0.214 0.000 1.375 251 L HN -0.231 nan 8.230 nan 0.000 0.420 252 K N 0.228 120.695 120.400 0.111 0.000 2.280 252 K HA -0.104 4.217 4.320 0.002 0.000 0.202 252 K C 0.973 177.662 176.600 0.148 0.000 1.047 252 K CA 0.905 57.260 56.287 0.113 0.000 0.942 252 K CB -0.026 32.520 32.500 0.076 0.000 0.739 252 K HN 0.368 nan 8.250 nan 0.000 0.457 253 D N -0.995 119.539 120.400 0.222 0.000 2.349 253 D HA 0.021 4.662 4.640 0.002 0.000 0.214 253 D C -0.402 176.050 176.300 0.254 0.000 1.063 253 D CA 0.221 54.342 54.000 0.202 0.000 0.847 253 D CB 0.115 41.024 40.800 0.181 0.000 0.933 253 D HN 0.174 nan 8.370 nan 0.000 0.513 254 H N 0.031 119.203 119.070 0.170 0.000 2.499 254 H HA 0.331 4.888 4.556 0.002 0.000 0.340 254 H C -0.041 175.372 175.328 0.142 0.000 1.148 254 H CA -0.533 55.639 56.048 0.208 0.000 1.215 254 H CB 1.485 31.376 29.762 0.215 0.000 1.529 254 H HN -0.122 nan 8.280 nan 0.000 0.510 255 M N 4.587 124.317 119.600 0.217 0.000 2.135 255 M HA 0.260 4.741 4.480 0.002 0.000 0.345 255 M C -1.427 174.971 176.300 0.163 0.000 1.340 255 M CA -0.353 55.028 55.300 0.136 0.000 1.162 255 M CB -0.102 32.536 32.600 0.064 0.000 1.570 255 M HN 0.415 nan 8.290 nan 0.000 0.454 256 L N 6.863 128.190 121.223 0.173 0.000 2.305 256 L HA 0.470 4.811 4.340 0.002 0.000 0.281 256 L C -0.589 176.335 176.870 0.089 0.000 1.085 256 L CA -0.342 54.621 54.840 0.204 0.000 0.813 256 L CB 0.992 43.229 42.059 0.296 0.000 1.157 256 L HN 0.706 nan 8.230 nan 0.000 0.436 257 I N 5.338 125.891 120.570 -0.029 0.000 2.448 257 I HA 0.289 4.460 4.170 0.002 0.000 0.281 257 I C -2.255 173.633 176.117 -0.381 0.000 1.027 257 I CA -1.908 59.306 61.300 -0.143 0.000 1.111 257 I CB 2.053 39.989 38.000 -0.106 0.000 1.236 257 I HN 0.347 nan 8.210 nan 0.000 0.452 258 P HA 0.163 nan 4.420 nan 0.000 0.276 258 P C -0.724 176.449 177.300 -0.213 0.000 1.243 258 P CA -0.085 62.741 63.100 -0.456 0.000 0.768 258 P CB 1.701 33.283 31.700 -0.197 0.000 0.856 259 V N 3.453 123.268 119.914 -0.165 0.000 2.531 259 V HA 0.204 4.325 4.120 0.002 0.000 0.301 259 V C 0.465 176.573 176.094 0.023 0.000 1.034 259 V CA -0.474 61.805 62.300 -0.035 0.000 0.865 259 V CB 1.857 33.693 31.823 0.022 0.000 0.995 259 V HN 0.488 nan 8.190 nan 0.000 0.424 260 S N 3.400 119.119 115.700 0.031 0.000 2.580 260 S HA 0.308 4.779 4.470 0.002 0.000 0.274 260 S C 0.680 175.310 174.600 0.051 0.000 1.329 260 S CA -0.316 57.908 58.200 0.040 0.000 1.036 260 S CB 0.325 63.537 63.200 0.021 0.000 0.919 260 S HN 0.907 nan 8.310 nan 0.000 0.515 261 N N 0.215 118.950 118.700 0.058 0.000 2.330 261 N HA -0.024 4.717 4.740 0.002 0.000 0.249 261 N C 1.033 176.582 175.510 0.065 0.000 1.413 261 N CA 0.350 53.433 53.050 0.055 0.000 0.817 261 N CB 0.046 38.575 38.487 0.071 0.000 1.362 261 N HN 0.554 nan 8.380 nan 0.000 0.499 262 S N 0.016 115.743 115.700 0.045 0.000 2.400 262 S HA -0.111 4.360 4.470 0.002 0.000 0.232 262 S C 1.451 176.075 174.600 0.041 0.000 1.025 262 S CA 0.911 59.131 58.200 0.034 0.000 0.993 262 S CB 0.005 63.205 63.200 0.001 0.000 0.808 262 S HN 0.258 nan 8.310 nan 0.000 0.478 263 E N 1.869 122.090 120.200 0.036 0.000 2.021 263 E HA 0.144 4.495 4.350 0.002 0.000 0.189 263 E C 2.219 178.863 176.600 0.073 0.000 0.980 263 E CA 0.852 57.277 56.400 0.043 0.000 0.803 263 E CB -0.691 29.020 29.700 0.019 0.000 0.766 263 E HN 0.520 nan 8.360 nan 0.000 0.449 264 L N 1.177 122.453 121.223 0.088 0.000 2.362 264 L HA -0.091 4.250 4.340 0.002 0.000 0.219 264 L C 2.466 179.418 176.870 0.136 0.000 1.134 264 L CA 0.774 55.713 54.840 0.165 0.000 0.807 264 L CB -0.328 41.871 42.059 0.234 0.000 0.927 264 L HN 0.206 nan 8.230 nan 0.000 0.447 265 E N 1.104 121.362 120.200 0.096 0.000 2.204 265 E HA -0.233 4.118 4.350 0.002 0.000 0.195 265 E C 1.891 178.530 176.600 0.065 0.000 0.990 265 E CA 0.997 57.445 56.400 0.080 0.000 0.821 265 E CB 0.163 29.930 29.700 0.112 0.000 0.750 265 E HN 0.431 nan 8.360 nan 0.000 0.477 266 K N 0.117 120.559 120.400 0.071 0.000 2.281 266 K HA -0.101 4.220 4.320 0.002 0.000 0.203 266 K C 1.528 178.160 176.600 0.053 0.000 1.046 266 K CA 1.301 57.623 56.287 0.060 0.000 0.938 266 K CB 0.160 32.697 32.500 0.061 0.000 0.737 266 K HN 0.180 nan 8.250 nan 0.000 0.458 267 V N -2.369 117.583 119.914 0.063 0.000 2.982 267 V HA 0.195 4.315 4.120 0.002 0.000 0.368 267 V C -0.653 175.410 176.094 -0.051 0.000 1.350 267 V CA -0.454 61.873 62.300 0.046 0.000 1.251 267 V CB -0.218 31.683 31.823 0.131 0.000 1.284 267 V HN 0.173 nan 8.190 nan 0.000 0.533 268 D N -0.029 120.335 120.400 -0.061 0.000 3.079 268 D HA -0.139 4.502 4.640 0.002 0.000 0.214 268 D C 0.856 177.018 176.300 -0.229 0.000 1.145 268 D CA 1.520 55.446 54.000 -0.123 0.000 0.958 268 D CB -1.259 39.448 40.800 -0.155 0.000 1.117 268 D HN 0.884 nan 8.370 nan 0.000 0.416 269 G N 0.679 109.322 108.800 -0.261 0.000 2.350 269 G HA2 0.528 4.489 3.960 0.002 0.000 0.306 269 G HA3 0.528 4.489 3.960 0.002 0.000 0.306 269 G C 0.554 175.428 174.900 -0.043 0.000 1.094 269 G CA -0.425 44.457 45.100 -0.364 0.000 0.953 269 G HN 0.119 nan 8.290 nan 0.000 0.420 270 L N 1.841 123.044 121.223 -0.032 0.000 2.544 270 L HA 0.378 4.719 4.340 0.002 0.000 0.256 270 L C 1.836 178.743 176.870 0.062 0.000 1.097 270 L CA -1.065 53.795 54.840 0.034 0.000 0.812 270 L CB 0.873 42.949 42.059 0.030 0.000 1.440 270 L HN 0.379 nan 8.230 nan 0.000 0.496 271 L N -0.107 121.170 121.223 0.089 0.000 2.013 271 L HA -0.231 4.110 4.340 0.002 0.000 0.212 271 L C 2.672 179.665 176.870 0.205 0.000 1.073 271 L CA 2.160 57.091 54.840 0.152 0.000 0.753 271 L CB -0.771 41.392 42.059 0.174 0.000 0.890 271 L HN 0.947 nan 8.230 nan 0.000 0.432 272 T N -3.894 110.746 114.554 0.144 0.000 2.915 272 T HA -0.179 4.172 4.350 0.002 0.000 0.269 272 T C 1.884 176.670 174.700 0.145 0.000 1.071 272 T CA 1.159 63.343 62.100 0.140 0.000 1.132 272 T CB -0.992 67.925 68.868 0.081 0.000 0.878 272 T HN 0.364 nan 8.240 nan 0.000 0.479 273 C N 1.675 121.049 119.300 0.123 0.000 2.411 273 C HA 0.021 4.482 4.460 0.002 0.000 0.279 273 C C 2.872 178.018 174.990 0.260 0.000 1.288 273 C CA 0.861 59.975 59.018 0.161 0.000 1.764 273 C CB -1.474 26.339 27.740 0.121 0.000 1.974 273 C HN 0.549 nan 8.230 nan 0.000 0.498 274 S N 0.491 116.315 115.700 0.206 0.000 2.660 274 S HA 0.147 4.618 4.470 0.002 0.000 0.227 274 S C 0.407 175.178 174.600 0.285 0.000 0.948 274 S CA 0.166 58.460 58.200 0.157 0.000 0.948 274 S CB -0.239 62.846 63.200 -0.191 0.000 0.779 274 S HN 0.817 nan 8.310 nan 0.000 0.487 275 S N -0.445 115.414 115.700 0.265 0.000 2.547 275 S HA 0.663 5.134 4.470 0.002 0.000 0.270 275 S C -1.238 173.434 174.600 0.120 0.000 1.150 275 S CA -0.792 57.530 58.200 0.202 0.000 0.850 275 S CB 1.609 64.925 63.200 0.193 0.000 1.118 275 S HN -0.093 nan 8.310 nan 0.000 0.461 276 V N 2.363 122.325 119.914 0.081 0.000 2.443 276 V HA 0.448 4.569 4.120 0.002 0.000 0.293 276 V C -0.658 175.455 176.094 0.032 0.000 1.021 276 V CA -0.562 61.769 62.300 0.053 0.000 0.848 276 V CB 1.215 33.068 31.823 0.049 0.000 0.998 276 V HN 0.867 nan 8.190 nan 0.000 0.424 277 L N 5.962 127.193 121.223 0.012 0.000 2.312 277 L HA 0.628 4.969 4.340 0.002 0.000 0.281 277 L C -0.755 176.113 176.870 -0.004 0.000 1.070 277 L CA -0.323 54.513 54.840 -0.006 0.000 0.805 277 L CB 1.459 43.496 42.059 -0.038 0.000 1.174 277 L HN 0.460 nan 8.230 nan 0.000 0.434 278 I N 2.413 122.991 120.570 0.013 0.000 2.647 278 I HA 0.286 4.457 4.170 0.002 0.000 0.295 278 I C -0.252 175.882 176.117 0.029 0.000 1.078 278 I CA -0.252 61.053 61.300 0.009 0.000 1.048 278 I CB 2.011 40.009 38.000 -0.003 0.000 1.239 278 I HN 0.497 nan 8.210 nan 0.000 0.421 279 N N 5.040 123.747 118.700 0.012 0.000 2.511 279 N HA 0.303 5.044 4.740 0.002 0.000 0.249 279 N C -0.755 174.770 175.510 0.026 0.000 0.971 279 N CA -0.556 52.510 53.050 0.027 0.000 0.938 279 N CB 0.747 39.242 38.487 0.014 0.000 1.131 279 N HN 0.388 nan 8.380 nan 0.000 0.505 280 K N 0.000 120.432 120.400 0.053 0.000 2.780 280 K HA 0.000 4.321 4.320 0.002 0.000 0.191 280 K CA 0.000 56.296 56.287 0.014 0.000 0.838 280 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543