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 2olt_1_B DATA FIRST_RESID 14 DATA SEQUENCE PIKPLQEHXD KVYDCASLLV PFFEATITGN WDDAVQIRKQ ISLAEKQGDS DATA SEQUENCE LKREIRLTLP SGLFXPVERT DLLELLTQQD KIANKAKDIS GRVIGRQLLI DATA SEQUENCE PQALQVPFIA YLQRCIDAVG LAQQVINELD DLLEAXXRGR EVDFVAKXIN DATA SEQUENCE ELDIIEEDTD DLQIQLRRQL FALESELNPV DVXFLYKTIE WVGGLADLAE DATA SEQUENCE RVGSRLELXL ARV 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.295 177.300 -0.008 0.000 1.155 14 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 14 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 15 I N 0.231 120.796 120.570 -0.008 0.000 2.928 15 I HA -0.076 4.094 4.170 0.001 0.000 0.266 15 I C 2.424 178.546 176.117 0.008 0.000 1.234 15 I CA 1.399 62.697 61.300 -0.003 0.000 1.483 15 I CB -0.845 37.150 38.000 -0.007 0.000 1.097 15 I HN 0.169 nan 8.210 nan 0.000 0.455 16 K N 1.182 121.586 120.400 0.007 0.000 2.032 16 K HA -0.156 4.165 4.320 0.001 0.000 0.209 16 K C -0.013 176.601 176.600 0.024 0.000 1.048 16 K CA 2.154 58.449 56.287 0.014 0.000 0.927 16 K CB -1.722 30.784 32.500 0.010 0.000 0.712 16 K HN 0.540 nan 8.250 nan 0.000 0.441 17 P HA -0.039 nan 4.420 nan 0.000 0.218 17 P C 1.344 178.676 177.300 0.052 0.000 1.148 17 P CA 1.110 64.228 63.100 0.031 0.000 0.822 17 P CB -0.056 31.653 31.700 0.015 0.000 0.784 18 L N -1.079 120.167 121.223 0.038 0.000 2.109 18 L HA -0.165 4.175 4.340 0.001 0.000 0.207 18 L C 2.591 179.518 176.870 0.094 0.000 1.086 18 L CA 1.534 56.407 54.840 0.056 0.000 0.760 18 L CB -0.836 41.237 42.059 0.024 0.000 0.910 18 L HN -0.037 nan 8.230 nan 0.000 0.437 19 Q N -0.922 118.916 119.800 0.063 0.000 2.079 19 Q HA -0.227 4.114 4.340 0.001 0.000 0.200 19 Q C 2.320 178.358 176.000 0.063 0.000 0.974 19 Q CA 1.719 57.556 55.803 0.056 0.000 0.840 19 Q CB -0.172 28.586 28.738 0.034 0.000 0.898 19 Q HN 0.378 nan 8.270 nan 0.000 0.430 20 E N 0.355 120.595 120.200 0.066 0.000 2.077 20 E HA -0.143 4.207 4.350 0.001 0.000 0.193 20 E C 0.919 177.568 176.600 0.081 0.000 0.989 20 E CA 0.662 57.099 56.400 0.061 0.000 0.800 20 E CB -0.287 29.446 29.700 0.055 0.000 0.746 20 E HN 0.445 nan 8.360 nan 0.000 0.452 24 K N 1.855 122.237 120.400 -0.030 0.000 2.057 24 K HA 0.042 4.362 4.320 0.001 0.000 0.207 24 K C 1.779 178.321 176.600 -0.097 0.000 1.049 24 K CA 1.405 57.651 56.287 -0.069 0.000 0.931 24 K CB -0.508 31.919 32.500 -0.121 0.000 0.714 24 K HN 0.049 nan 8.250 nan 0.000 0.440 25 V N 0.482 120.302 119.914 -0.157 0.000 2.343 25 V HA -0.244 3.877 4.120 0.001 0.000 0.247 25 V C 2.062 178.141 176.094 -0.025 0.000 1.051 25 V CA 2.039 64.266 62.300 -0.123 0.000 1.036 25 V CB -0.656 31.079 31.823 -0.147 0.000 0.654 25 V HN 0.388 nan 8.190 nan 0.000 0.451 26 Y N 1.397 121.657 120.300 -0.065 0.000 2.145 26 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 26 Y C 2.366 178.246 175.900 -0.033 0.000 1.145 26 Y CA 2.112 60.190 58.100 -0.038 0.000 1.148 26 Y CB -0.385 38.059 38.460 -0.026 0.000 0.981 26 Y HN 0.331 nan 8.280 nan 0.000 0.507 27 D N -0.645 119.743 120.400 -0.020 0.000 2.123 27 D HA -0.246 4.394 4.640 0.001 0.000 0.196 27 D C 2.461 178.675 176.300 -0.144 0.000 0.992 27 D CA 1.511 55.460 54.000 -0.085 0.000 0.833 27 D CB -0.957 39.844 40.800 0.001 0.000 0.954 27 D HN 0.490 nan 8.370 nan 0.000 0.455 28 C N 0.881 120.109 119.300 -0.120 0.000 2.436 28 C HA 0.002 4.463 4.460 0.001 0.000 0.277 28 C C 2.877 177.785 174.990 -0.136 0.000 1.241 28 C CA 1.464 60.413 59.018 -0.113 0.000 1.721 28 C CB -1.069 26.612 27.740 -0.099 0.000 2.043 28 C HN 0.337 nan 8.230 nan 0.000 0.472 29 A N -0.208 122.514 122.820 -0.163 0.000 1.933 29 A HA -0.101 4.219 4.320 0.001 0.000 0.218 29 A C 2.368 179.835 177.584 -0.195 0.000 1.175 29 A CA 2.237 54.181 52.037 -0.156 0.000 0.628 29 A CB -1.008 17.909 19.000 -0.139 0.000 0.814 29 A HN 0.638 nan 8.150 nan 0.000 0.444 30 S N -0.265 115.224 115.700 -0.351 0.000 2.400 30 S HA -0.083 4.388 4.470 0.001 0.000 0.232 30 S C 1.622 176.145 174.600 -0.129 0.000 1.025 30 S CA 1.234 59.236 58.200 -0.330 0.000 0.993 30 S CB -0.422 62.481 63.200 -0.494 0.000 0.808 30 S HN 0.530 nan 8.310 nan 0.000 0.478 31 L N 1.040 122.206 121.223 -0.094 0.000 2.456 31 L HA -0.012 4.329 4.340 0.001 0.000 0.224 31 L C 1.803 178.714 176.870 0.069 0.000 1.148 31 L CA 0.456 55.286 54.840 -0.016 0.000 0.825 31 L CB -0.456 41.583 42.059 -0.034 0.000 0.937 31 L HN 0.316 nan 8.230 nan 0.000 0.450 32 L N -1.369 119.900 121.223 0.076 0.000 2.191 32 L HA -0.184 4.157 4.340 0.001 0.000 0.212 32 L C 2.406 179.516 176.870 0.400 0.000 1.103 32 L CA 0.633 55.626 54.840 0.256 0.000 0.769 32 L CB -0.460 41.758 42.059 0.265 0.000 0.908 32 L HN 0.093 nan 8.230 nan 0.000 0.438 33 V N 0.530 120.570 119.914 0.211 0.000 2.237 33 V HA -0.151 3.969 4.120 0.001 0.000 0.245 33 V C -0.157 176.049 176.094 0.187 0.000 1.046 33 V CA 2.052 64.465 62.300 0.189 0.000 1.007 33 V CB -1.798 30.069 31.823 0.074 0.000 0.638 33 V HN 0.366 nan 8.190 nan 0.000 0.445 34 P HA -0.194 nan 4.420 nan 0.000 0.220 34 P C 1.756 179.099 177.300 0.071 0.000 1.148 34 P CA 1.488 64.634 63.100 0.076 0.000 0.803 34 P CB -0.161 31.567 31.700 0.047 0.000 0.782 35 F N 0.520 120.466 119.950 -0.007 0.000 2.069 35 F HA -0.194 4.333 4.527 0.000 0.000 0.298 35 F C 2.063 177.784 175.800 -0.131 0.000 1.113 35 F CA 1.649 59.591 58.000 -0.098 0.000 1.214 35 F CB -1.131 37.786 39.000 -0.139 0.000 0.978 35 F HN -0.289 nan 8.300 nan 0.000 0.474 36 F N 1.159 121.078 119.950 -0.052 0.000 2.171 36 F HA -0.126 4.401 4.527 0.000 0.000 0.300 36 F C 2.430 178.121 175.800 -0.181 0.000 1.090 36 F CA 1.832 59.760 58.000 -0.122 0.000 1.293 36 F CB -0.806 38.329 39.000 0.226 0.000 1.013 36 F HN 0.071 nan 8.300 nan 0.000 0.486 37 E N -0.111 120.131 120.200 0.070 0.000 2.110 37 E HA -0.221 4.130 4.350 0.001 0.000 0.193 37 E C 2.398 178.907 176.600 -0.153 0.000 0.988 37 E CA 0.993 57.384 56.400 -0.015 0.000 0.804 37 E CB -0.326 29.382 29.700 0.013 0.000 0.745 37 E HN 0.396 nan 8.360 nan 0.000 0.458 38 A N 1.245 123.914 122.820 -0.252 0.000 1.877 38 A HA -0.210 4.111 4.320 0.001 0.000 0.216 38 A C 2.498 179.733 177.584 -0.582 0.000 1.186 38 A CA 2.216 54.037 52.037 -0.360 0.000 0.620 38 A CB -1.208 17.572 19.000 -0.368 0.000 0.822 38 A HN 0.417 nan 8.150 nan 0.000 0.443 39 T N -1.352 112.719 114.554 -0.805 0.000 2.788 39 T HA -0.105 4.246 4.350 0.001 0.000 0.268 39 T C 1.786 176.116 174.700 -0.618 0.000 1.044 39 T CA 1.579 62.980 62.100 -1.165 0.000 1.139 39 T CB -0.607 67.598 68.868 -1.105 0.000 0.867 39 T HN 0.336 nan 8.240 nan 0.000 0.454 40 I N 2.377 122.757 120.570 -0.316 0.000 2.493 40 I HA -0.084 4.087 4.170 0.001 0.000 0.254 40 I C 2.511 178.548 176.117 -0.134 0.000 1.160 40 I CA 1.518 62.732 61.300 -0.142 0.000 1.445 40 I CB -0.444 37.529 38.000 -0.044 0.000 1.086 40 I HN 0.501 nan 8.210 nan 0.000 0.433 41 T N -2.290 112.154 114.554 -0.184 0.000 3.188 41 T HA 0.307 4.657 4.350 0.001 0.000 0.250 41 T C 1.412 176.017 174.700 -0.158 0.000 1.077 41 T CA 0.268 62.287 62.100 -0.135 0.000 0.967 41 T CB 0.262 69.061 68.868 -0.115 0.000 1.006 41 T HN 0.488 nan 8.240 nan 0.000 0.552 42 G N 1.964 110.615 108.800 -0.248 0.000 2.153 42 G HA2 -0.286 3.674 3.960 0.001 0.000 0.252 42 G HA3 -0.286 3.674 3.960 0.001 0.000 0.252 42 G C 0.186 174.919 174.900 -0.278 0.000 0.994 42 G CA 0.002 44.983 45.100 -0.200 0.000 0.698 42 G HN 0.626 nan 8.290 nan 0.000 0.521 43 N N 0.228 118.675 118.700 -0.421 0.000 3.188 43 N HA 0.252 4.992 4.740 0.001 0.000 0.279 43 N C 1.192 176.481 175.510 -0.368 0.000 1.213 43 N CA -0.653 52.225 53.050 -0.286 0.000 1.138 43 N CB -0.336 38.023 38.487 -0.213 0.000 1.417 43 N HN 0.498 nan 8.380 nan 0.000 0.526 44 W N 0.428 121.686 121.300 -0.069 0.000 2.402 44 W HA -0.050 4.611 4.660 0.001 0.000 0.286 44 W C 1.556 178.048 176.519 -0.045 0.000 1.221 44 W CA 0.110 57.412 57.345 -0.072 0.000 1.257 44 W CB 0.264 29.690 29.460 -0.057 0.000 1.120 44 W HN 0.298 nan 8.180 nan 0.000 0.551 45 D N -0.199 120.281 120.400 0.134 0.000 2.117 45 D HA -0.195 4.445 4.640 0.001 0.000 0.197 45 D C 1.541 177.863 176.300 0.037 0.000 0.987 45 D CA 1.697 55.746 54.000 0.082 0.000 0.829 45 D CB -0.643 40.190 40.800 0.055 0.000 0.961 45 D HN 0.090 nan 8.370 nan 0.000 0.460 46 D N -0.126 120.264 120.400 -0.017 0.000 2.144 46 D HA -0.013 4.628 4.640 0.001 0.000 0.200 46 D C 1.911 178.188 176.300 -0.038 0.000 0.978 46 D CA 1.187 55.165 54.000 -0.036 0.000 0.833 46 D CB -0.059 40.699 40.800 -0.071 0.000 0.961 46 D HN 0.087 nan 8.370 nan 0.000 0.470 47 A N -0.209 122.545 122.820 -0.112 0.000 1.933 47 A HA -0.108 4.212 4.320 0.001 0.000 0.218 47 A C 2.447 180.134 177.584 0.172 0.000 1.175 47 A CA 1.308 53.271 52.037 -0.124 0.000 0.628 47 A CB -0.697 18.004 19.000 -0.497 0.000 0.814 47 A HN 0.200 nan 8.150 nan 0.000 0.444 48 V N -0.059 119.944 119.914 0.148 0.000 2.358 48 V HA -0.241 3.879 4.120 0.001 0.000 0.246 48 V C 2.739 178.892 176.094 0.099 0.000 1.047 48 V CA 1.997 64.387 62.300 0.151 0.000 1.035 48 V CB -0.651 31.243 31.823 0.119 0.000 0.658 48 V HN 0.533 nan 8.190 nan 0.000 0.452 49 Q N -0.437 119.405 119.800 0.070 0.000 2.084 49 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 49 Q C 2.190 178.221 176.000 0.052 0.000 0.978 49 Q CA 1.728 57.558 55.803 0.046 0.000 0.844 49 Q CB -0.389 28.366 28.738 0.028 0.000 0.898 49 Q HN 0.605 nan 8.270 nan 0.000 0.426 50 I N 0.240 120.861 120.570 0.085 0.000 2.315 50 I HA -0.245 3.926 4.170 0.001 0.000 0.248 50 I C 2.593 178.752 176.117 0.069 0.000 1.117 50 I CA 0.930 62.288 61.300 0.098 0.000 1.404 50 I CB -0.232 37.866 38.000 0.164 0.000 1.071 50 I HN 0.122 nan 8.210 nan 0.000 0.419 51 R N 1.159 121.716 120.500 0.095 0.000 2.159 51 R HA -0.194 4.146 4.340 0.001 0.000 0.237 51 R C 2.438 178.706 176.300 -0.053 0.000 1.131 51 R CA 1.525 57.584 56.100 -0.069 0.000 0.982 51 R CB -0.134 30.130 30.300 -0.060 0.000 0.868 51 R HN 0.022 nan 8.270 nan 0.000 0.453 52 K N 0.286 120.682 120.400 -0.007 0.000 2.097 52 K HA -0.090 4.230 4.320 0.001 0.000 0.205 52 K C 2.010 178.596 176.600 -0.022 0.000 1.050 52 K CA 1.823 58.103 56.287 -0.013 0.000 0.938 52 K CB -0.164 32.338 32.500 0.004 0.000 0.718 52 K HN 0.583 nan 8.250 nan 0.000 0.442 53 Q N -0.425 119.365 119.800 -0.016 0.000 2.079 53 Q HA 0.009 4.349 4.340 0.001 0.000 0.200 53 Q C 2.260 178.234 176.000 -0.044 0.000 0.974 53 Q CA 1.921 57.711 55.803 -0.022 0.000 0.840 53 Q CB -0.282 28.449 28.738 -0.011 0.000 0.898 53 Q HN 0.443 nan 8.270 nan 0.000 0.430 54 I N 0.454 120.984 120.570 -0.067 0.000 2.163 54 I HA -0.292 3.878 4.170 0.001 0.000 0.243 54 I C 2.269 178.333 176.117 -0.088 0.000 1.085 54 I CA 1.014 62.255 61.300 -0.099 0.000 1.347 54 I CB -0.206 37.692 38.000 -0.169 0.000 1.044 54 I HN 0.096 nan 8.210 nan 0.000 0.408 55 S N 0.669 116.321 115.700 -0.081 0.000 2.382 55 S HA -0.174 4.297 4.470 0.001 0.000 0.228 55 S C 1.872 176.445 174.600 -0.046 0.000 1.027 55 S CA 1.234 59.395 58.200 -0.064 0.000 0.991 55 S CB -0.362 62.806 63.200 -0.055 0.000 0.823 55 S HN 0.309 nan 8.310 nan 0.000 0.469 56 L N 1.889 123.089 121.223 -0.039 0.000 2.027 56 L HA 0.053 4.393 4.340 0.001 0.000 0.206 56 L C 2.345 179.196 176.870 -0.031 0.000 1.074 56 L CA 1.867 56.690 54.840 -0.028 0.000 0.745 56 L CB -1.039 41.008 42.059 -0.021 0.000 0.898 56 L HN 0.228 nan 8.230 nan 0.000 0.433 57 A N -0.866 121.929 122.820 -0.040 0.000 1.908 57 A HA -0.236 4.084 4.320 0.001 0.000 0.218 57 A C 2.323 179.875 177.584 -0.053 0.000 1.181 57 A CA 1.771 53.780 52.037 -0.047 0.000 0.627 57 A CB -0.758 18.208 19.000 -0.057 0.000 0.818 57 A HN 0.575 nan 8.150 nan 0.000 0.445 58 E N 0.247 120.414 120.200 -0.054 0.000 2.077 58 E HA -0.180 4.170 4.350 0.001 0.000 0.193 58 E C 2.244 178.829 176.600 -0.025 0.000 0.989 58 E CA 1.666 58.038 56.400 -0.047 0.000 0.800 58 E CB -0.158 29.511 29.700 -0.051 0.000 0.746 58 E HN 0.444 nan 8.360 nan 0.000 0.452 59 K N 0.338 120.725 120.400 -0.023 0.000 2.057 59 K HA -0.132 4.189 4.320 0.001 0.000 0.207 59 K C 2.277 178.877 176.600 -0.001 0.000 1.049 59 K CA 1.731 58.012 56.287 -0.010 0.000 0.931 59 K CB -0.316 32.176 32.500 -0.012 0.000 0.714 59 K HN 0.353 nan 8.250 nan 0.000 0.440 60 Q N -1.029 118.766 119.800 -0.008 0.000 2.084 60 Q HA -0.015 4.325 4.340 0.001 0.000 0.202 60 Q C 2.389 178.396 176.000 0.012 0.000 0.978 60 Q CA 1.697 57.500 55.803 0.000 0.000 0.844 60 Q CB -0.544 28.189 28.738 -0.009 0.000 0.898 60 Q HN 0.656 nan 8.270 nan 0.000 0.426 61 G N 0.961 109.753 108.800 -0.013 0.000 2.446 61 G HA2 -0.351 3.610 3.960 0.001 0.000 0.217 61 G HA3 -0.351 3.610 3.960 0.001 0.000 0.217 61 G C 0.961 175.938 174.900 0.128 0.000 1.168 61 G CA 1.270 46.363 45.100 -0.012 0.000 0.771 61 G HN 0.366 nan 8.290 nan 0.000 0.551 62 D N 0.100 120.548 120.400 0.080 0.000 2.149 62 D HA -0.079 4.562 4.640 0.001 0.000 0.198 62 D C 2.655 178.994 176.300 0.065 0.000 0.990 62 D CA 1.420 55.467 54.000 0.080 0.000 0.839 62 D CB -0.120 40.703 40.800 0.038 0.000 0.948 62 D HN 0.247 nan 8.370 nan 0.000 0.460 63 S N -0.738 114.993 115.700 0.051 0.000 2.368 63 S HA -0.062 4.408 4.470 0.001 0.000 0.224 63 S C 2.043 176.673 174.600 0.051 0.000 1.029 63 S CA 0.567 58.791 58.200 0.039 0.000 0.988 63 S CB -0.239 62.977 63.200 0.027 0.000 0.838 63 S HN 0.314 nan 8.310 nan 0.000 0.462 64 L N 1.328 122.602 121.223 0.085 0.000 2.046 64 L HA -0.149 4.192 4.340 0.001 0.000 0.208 64 L C 2.555 179.469 176.870 0.074 0.000 1.077 64 L CA 1.322 56.222 54.840 0.100 0.000 0.747 64 L CB -0.483 41.676 42.059 0.168 0.000 0.896 64 L HN 0.291 nan 8.230 nan 0.000 0.432 65 K N 0.488 120.941 120.400 0.089 0.000 2.032 65 K HA -0.248 4.072 4.320 0.001 0.000 0.209 65 K C 2.372 178.955 176.600 -0.029 0.000 1.048 65 K CA 1.500 57.763 56.287 -0.041 0.000 0.927 65 K CB -0.077 32.415 32.500 -0.014 0.000 0.712 65 K HN 0.114 nan 8.250 nan 0.000 0.441 66 R N 0.405 120.907 120.500 0.003 0.000 2.083 66 R HA -0.196 4.144 4.340 0.001 0.000 0.237 66 R C 2.470 178.767 176.300 -0.005 0.000 1.137 66 R CA 2.149 58.248 56.100 -0.002 0.000 0.951 66 R CB -0.361 29.942 30.300 0.006 0.000 0.851 66 R HN 0.381 nan 8.270 nan 0.000 0.434 67 E N 1.029 121.230 120.200 0.002 0.000 2.077 67 E HA -0.165 4.185 4.350 0.001 0.000 0.193 67 E C 1.936 178.531 176.600 -0.008 0.000 0.989 67 E CA 1.594 57.994 56.400 0.001 0.000 0.800 67 E CB -0.723 28.982 29.700 0.009 0.000 0.746 67 E HN 0.549 nan 8.360 nan 0.000 0.452 68 I N -0.037 120.523 120.570 -0.017 0.000 2.226 68 I HA -0.248 3.923 4.170 0.001 0.000 0.245 68 I C 2.905 179.003 176.117 -0.031 0.000 1.100 68 I CA 1.569 62.851 61.300 -0.030 0.000 1.374 68 I CB -0.199 37.768 38.000 -0.055 0.000 1.057 68 I HN 0.173 nan 8.210 nan 0.000 0.413 69 R N 0.465 120.944 120.500 -0.035 0.000 2.120 69 R HA -0.078 4.262 4.340 0.001 0.000 0.234 69 R C 1.959 178.248 176.300 -0.019 0.000 1.123 69 R CA 1.129 57.212 56.100 -0.029 0.000 0.975 69 R CB -0.212 30.070 30.300 -0.029 0.000 0.866 69 R HN 0.369 nan 8.270 nan 0.000 0.446 70 L N -0.535 120.679 121.223 -0.014 0.000 2.592 70 L HA 0.070 4.411 4.340 0.001 0.000 0.227 70 L C 1.258 178.123 176.870 -0.009 0.000 1.127 70 L CA 0.472 55.306 54.840 -0.010 0.000 0.884 70 L CB 0.260 42.315 42.059 -0.007 0.000 1.065 70 L HN 0.151 nan 8.230 nan 0.000 0.457 71 T N -1.271 113.277 114.554 -0.011 0.000 3.114 71 T HA -0.021 4.329 4.350 0.001 0.000 0.240 71 T C 1.884 176.578 174.700 -0.011 0.000 0.983 71 T CA 0.225 62.319 62.100 -0.009 0.000 1.151 71 T CB -0.017 68.846 68.868 -0.008 0.000 0.974 71 T HN -0.021 nan 8.240 nan 0.000 0.442 72 L N 2.666 123.881 121.223 -0.014 0.000 1.997 72 L HA -0.149 4.191 4.340 0.001 0.000 0.227 72 L C -0.460 176.402 176.870 -0.013 0.000 1.087 72 L CA 2.638 57.468 54.840 -0.015 0.000 0.797 72 L CB -1.985 40.061 42.059 -0.021 0.000 0.902 72 L HN 0.347 nan 8.230 nan 0.000 0.441 73 P HA -0.230 nan 4.420 nan 0.000 0.219 73 P C 1.677 178.972 177.300 -0.008 0.000 1.158 73 P CA 2.565 65.659 63.100 -0.010 0.000 0.895 73 P CB -0.410 31.284 31.700 -0.009 0.000 0.792 74 S N -0.230 115.465 115.700 -0.008 0.000 2.584 74 S HA 0.102 4.572 4.470 0.001 0.000 0.240 74 S C 1.290 175.886 174.600 -0.007 0.000 0.975 74 S CA 0.610 58.806 58.200 -0.007 0.000 0.949 74 S CB -1.211 61.986 63.200 -0.005 0.000 0.761 74 S HN 0.308 nan 8.310 nan 0.000 0.536 75 G N -0.473 108.323 108.800 -0.008 0.000 2.442 75 G HA2 0.565 4.526 3.960 0.001 0.000 0.249 75 G HA3 0.565 4.526 3.960 0.001 0.000 0.249 75 G C 0.606 175.502 174.900 -0.008 0.000 1.263 75 G CA 0.155 45.251 45.100 -0.008 0.000 0.846 75 G HN 0.809 nan 8.290 nan 0.000 0.555 76 L N 2.110 123.329 121.223 -0.007 0.000 2.541 76 L HA 0.776 5.116 4.340 0.001 0.000 0.189 76 L C 1.580 178.446 176.870 -0.008 0.000 1.374 76 L CA -0.201 54.635 54.840 -0.007 0.000 2.938 76 L CB -0.928 41.128 42.059 -0.006 0.000 2.789 76 L HN 0.566 nan 8.230 nan 0.000 1.068 80 V N -2.251 117.649 119.914 -0.023 0.000 3.102 80 V HA 0.747 4.867 4.120 0.001 0.000 0.312 80 V C -0.507 175.576 176.094 -0.018 0.000 1.135 80 V CA -0.912 61.374 62.300 -0.024 0.000 1.022 80 V CB 2.765 34.572 31.823 -0.026 0.000 1.056 80 V HN -0.055 nan 8.190 nan 0.000 0.436 81 E N 1.417 121.607 120.200 -0.017 0.000 2.344 81 E HA 0.287 4.638 4.350 0.001 0.000 0.270 81 E C 0.882 177.473 176.600 -0.014 0.000 1.021 81 E CA -0.026 56.366 56.400 -0.014 0.000 0.887 81 E CB 1.399 31.092 29.700 -0.012 0.000 0.997 81 E HN 0.622 nan 8.360 nan 0.000 0.429 82 R N 0.847 121.339 120.500 -0.014 0.000 2.103 82 R HA -0.172 4.168 4.340 0.001 0.000 0.242 82 R C 2.233 178.524 176.300 -0.016 0.000 1.142 82 R CA 2.255 58.346 56.100 -0.015 0.000 0.960 82 R CB -0.459 29.833 30.300 -0.014 0.000 0.858 82 R HN 0.656 nan 8.270 nan 0.000 0.439 83 T N -1.045 113.501 114.554 -0.013 0.000 2.788 83 T HA -0.127 4.223 4.350 0.001 0.000 0.268 83 T C 1.361 176.054 174.700 -0.012 0.000 1.044 83 T CA 1.429 63.522 62.100 -0.012 0.000 1.139 83 T CB -0.206 68.657 68.868 -0.009 0.000 0.867 83 T HN 0.086 nan 8.240 nan 0.000 0.454 84 D N 1.446 121.839 120.400 -0.011 0.000 2.144 84 D HA 0.042 4.682 4.640 0.001 0.000 0.200 84 D C 2.177 178.470 176.300 -0.012 0.000 0.978 84 D CA 0.713 54.707 54.000 -0.009 0.000 0.833 84 D CB -0.309 40.486 40.800 -0.009 0.000 0.961 84 D HN 0.383 nan 8.370 nan 0.000 0.470 85 L N 0.260 121.473 121.223 -0.017 0.000 2.046 85 L HA -0.130 4.210 4.340 0.001 0.000 0.208 85 L C 2.567 179.417 176.870 -0.033 0.000 1.077 85 L CA 0.662 55.489 54.840 -0.023 0.000 0.747 85 L CB -0.396 41.649 42.059 -0.024 0.000 0.896 85 L HN 0.049 nan 8.230 nan 0.000 0.432 86 L N -0.468 120.736 121.223 -0.031 0.000 2.046 86 L HA -0.187 4.153 4.340 0.001 0.000 0.208 86 L C 2.638 179.488 176.870 -0.032 0.000 1.077 86 L CA 1.292 56.109 54.840 -0.038 0.000 0.747 86 L CB -0.504 41.538 42.059 -0.029 0.000 0.896 86 L HN 0.312 nan 8.230 nan 0.000 0.432 87 E N -0.041 120.148 120.200 -0.019 0.000 2.106 87 E HA -0.249 4.102 4.350 0.001 0.000 0.192 87 E C 2.136 178.732 176.600 -0.006 0.000 0.984 87 E CA 0.986 57.380 56.400 -0.009 0.000 0.806 87 E CB -0.173 29.526 29.700 -0.002 0.000 0.750 87 E HN 0.270 nan 8.360 nan 0.000 0.458 88 L N 1.218 122.436 121.223 -0.007 0.000 2.017 88 L HA -0.167 4.174 4.340 0.001 0.000 0.208 88 L C 2.297 179.162 176.870 -0.008 0.000 1.073 88 L CA 1.268 56.110 54.840 0.003 0.000 0.745 88 L CB -0.515 41.547 42.059 0.005 0.000 0.894 88 L HN 0.102 nan 8.230 nan 0.000 0.432 89 L N -0.875 120.315 121.223 -0.056 0.000 2.042 89 L HA -0.217 4.123 4.340 0.001 0.000 0.210 89 L C 2.347 179.165 176.870 -0.086 0.000 1.076 89 L CA 2.469 57.224 54.840 -0.141 0.000 0.749 89 L CB -1.071 40.869 42.059 -0.198 0.000 0.893 89 L HN 0.369 nan 8.230 nan 0.000 0.432 90 T N -1.033 113.496 114.554 -0.041 0.000 2.746 90 T HA -0.172 4.179 4.350 0.001 0.000 0.267 90 T C 1.831 176.544 174.700 0.022 0.000 1.039 90 T CA 1.349 63.443 62.100 -0.010 0.000 1.142 90 T CB -0.148 68.716 68.868 -0.007 0.000 0.866 90 T HN 0.357 nan 8.240 nan 0.000 0.444 91 Q N 1.121 120.938 119.800 0.028 0.000 2.083 91 Q HA -0.006 4.335 4.340 0.001 0.000 0.198 91 Q C 2.489 178.532 176.000 0.071 0.000 0.969 91 Q CA 1.256 57.085 55.803 0.044 0.000 0.838 91 Q CB -0.393 28.368 28.738 0.039 0.000 0.900 91 Q HN 0.656 nan 8.270 nan 0.000 0.436 92 Q N 0.498 120.358 119.800 0.100 0.000 2.061 92 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 92 Q C 1.751 177.877 176.000 0.210 0.000 0.984 92 Q CA 1.574 57.480 55.803 0.170 0.000 0.846 92 Q CB -0.199 28.706 28.738 0.278 0.000 0.902 92 Q HN 0.406 nan 8.270 nan 0.000 0.421 93 D N 0.730 121.283 120.400 0.255 0.000 2.149 93 D HA -0.177 4.464 4.640 0.001 0.000 0.198 93 D C 1.529 177.884 176.300 0.091 0.000 0.990 93 D CA 1.270 55.398 54.000 0.215 0.000 0.839 93 D CB 0.126 41.016 40.800 0.149 0.000 0.948 93 D HN 0.070 nan 8.370 nan 0.000 0.460 94 K N -0.257 120.182 120.400 0.065 0.000 2.152 94 K HA -0.123 4.197 4.320 0.001 0.000 0.206 94 K C 2.188 178.802 176.600 0.024 0.000 1.048 94 K CA 1.092 57.400 56.287 0.035 0.000 0.933 94 K CB -0.117 32.404 32.500 0.034 0.000 0.721 94 K HN 0.347 nan 8.250 nan 0.000 0.447 95 I N 0.782 121.372 120.570 0.033 0.000 2.179 95 I HA -0.290 3.880 4.170 0.001 0.000 0.242 95 I C 2.523 178.633 176.117 -0.011 0.000 1.088 95 I CA 1.224 62.534 61.300 0.017 0.000 1.357 95 I CB -0.436 37.581 38.000 0.028 0.000 1.051 95 I HN 0.150 nan 8.210 nan 0.000 0.409 96 A N 0.913 123.722 122.820 -0.019 0.000 1.902 96 A HA -0.233 4.088 4.320 0.001 0.000 0.217 96 A C 2.024 179.579 177.584 -0.049 0.000 1.181 96 A CA 2.272 54.281 52.037 -0.047 0.000 0.623 96 A CB -0.951 18.015 19.000 -0.058 0.000 0.818 96 A HN 0.432 nan 8.150 nan 0.000 0.443 97 N N -0.556 118.126 118.700 -0.031 0.000 2.149 97 N HA -0.169 4.571 4.740 0.001 0.000 0.188 97 N C 1.730 177.199 175.510 -0.069 0.000 1.019 97 N CA 1.644 54.667 53.050 -0.045 0.000 0.857 97 N CB -0.146 38.325 38.487 -0.026 0.000 0.997 97 N HN 0.458 nan 8.380 nan 0.000 0.426 98 K N 0.935 121.302 120.400 -0.055 0.000 2.057 98 K HA 0.079 4.399 4.320 0.001 0.000 0.206 98 K C 1.757 178.311 176.600 -0.076 0.000 1.050 98 K CA 1.268 57.515 56.287 -0.067 0.000 0.935 98 K CB -0.523 31.966 32.500 -0.018 0.000 0.715 98 K HN 0.143 nan 8.250 nan 0.000 0.439 99 A N 0.989 123.772 122.820 -0.062 0.000 1.902 99 A HA -0.206 4.114 4.320 0.001 0.000 0.217 99 A C 2.152 179.650 177.584 -0.143 0.000 1.181 99 A CA 1.993 53.984 52.037 -0.076 0.000 0.623 99 A CB -0.602 18.351 19.000 -0.079 0.000 0.818 99 A HN 0.415 nan 8.150 nan 0.000 0.443 100 K N -0.544 119.772 120.400 -0.139 0.000 2.026 100 K HA -0.212 4.109 4.320 0.001 0.000 0.208 100 K C 1.412 177.904 176.600 -0.180 0.000 1.048 100 K CA 1.771 57.961 56.287 -0.161 0.000 0.929 100 K CB -0.254 32.175 32.500 -0.117 0.000 0.713 100 K HN 0.374 nan 8.250 nan 0.000 0.439 101 D N 0.890 121.185 120.400 -0.175 0.000 2.097 101 D HA -0.165 4.475 4.640 0.001 0.000 0.195 101 D C 1.982 178.116 176.300 -0.276 0.000 0.989 101 D CA 1.216 55.081 54.000 -0.226 0.000 0.827 101 D CB -0.226 40.415 40.800 -0.264 0.000 0.966 101 D HN 0.283 nan 8.370 nan 0.000 0.456 102 I N 1.240 121.665 120.570 -0.240 0.000 2.127 102 I HA -0.312 3.858 4.170 0.001 0.000 0.241 102 I C 2.555 178.631 176.117 -0.067 0.000 1.075 102 I CA 1.550 62.792 61.300 -0.096 0.000 1.334 102 I CB -0.356 37.730 38.000 0.144 0.000 1.040 102 I HN 0.032 nan 8.210 nan 0.000 0.405 103 S N 0.779 116.314 115.700 -0.277 0.000 2.382 103 S HA -0.122 4.349 4.470 0.001 0.000 0.228 103 S C 2.150 176.589 174.600 -0.269 0.000 1.027 103 S CA 1.112 58.932 58.200 -0.633 0.000 0.991 103 S CB -1.299 61.211 63.200 -1.149 0.000 0.823 103 S HN 0.506 nan 8.310 nan 0.000 0.469 104 G N 2.174 110.863 108.800 -0.185 0.000 2.408 104 G HA2 -0.125 3.835 3.960 0.001 0.000 0.217 104 G HA3 -0.125 3.835 3.960 0.001 0.000 0.217 104 G C 1.702 176.585 174.900 -0.027 0.000 1.150 104 G CA 0.315 45.361 45.100 -0.089 0.000 0.776 104 G HN 0.362 nan 8.290 nan 0.000 0.542 105 R N 0.266 120.749 120.500 -0.029 0.000 2.092 105 R HA 0.018 4.358 4.340 0.001 0.000 0.231 105 R C 2.665 179.032 176.300 0.112 0.000 1.119 105 R CA 0.699 56.821 56.100 0.037 0.000 0.970 105 R CB -1.255 29.101 30.300 0.093 0.000 0.864 105 R HN 0.363 nan 8.270 nan 0.000 0.440 106 V N 1.592 121.625 119.914 0.198 0.000 2.358 106 V HA -0.195 3.926 4.120 0.001 0.000 0.246 106 V C 2.423 178.673 176.094 0.260 0.000 1.047 106 V CA 1.299 63.767 62.300 0.280 0.000 1.035 106 V CB -0.392 31.645 31.823 0.356 0.000 0.658 106 V HN 0.100 nan 8.190 nan 0.000 0.452 107 I N 1.232 121.972 120.570 0.284 0.000 2.226 107 I HA -0.173 3.998 4.170 0.001 0.000 0.245 107 I C 2.656 178.783 176.117 0.017 0.000 1.100 107 I CA 2.070 63.497 61.300 0.213 0.000 1.374 107 I CB -1.931 36.190 38.000 0.202 0.000 1.057 107 I HN 0.389 nan 8.210 nan 0.000 0.413 108 G N 0.699 109.499 108.800 -0.000 0.000 2.442 108 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 108 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 108 G C 1.797 176.628 174.900 -0.115 0.000 1.141 108 G CA 0.319 45.384 45.100 -0.059 0.000 0.763 108 G HN 0.370 nan 8.290 nan 0.000 0.554 109 R N -0.356 120.071 120.500 -0.123 0.000 2.362 109 R HA 0.180 4.520 4.340 0.001 0.000 0.227 109 R C 0.393 176.561 176.300 -0.221 0.000 0.905 109 R CA -0.120 55.877 56.100 -0.171 0.000 1.067 109 R CB 0.207 30.390 30.300 -0.194 0.000 1.078 109 R HN 0.302 nan 8.270 nan 0.000 0.516 110 Q N 1.273 120.878 119.800 -0.326 0.000 2.423 110 Q HA -0.184 4.156 4.340 0.001 0.000 0.332 110 Q C -0.651 175.155 176.000 -0.323 0.000 1.355 110 Q CA 0.478 55.825 55.803 -0.759 0.000 0.947 110 Q CB -1.286 26.831 28.738 -1.035 0.000 1.189 110 Q HN 0.425 nan 8.270 nan 0.000 0.418 111 L N 0.461 121.703 121.223 0.032 0.000 2.477 111 L HA 0.151 4.492 4.340 0.001 0.000 0.272 111 L C -0.217 176.819 176.870 0.277 0.000 1.157 111 L CA -0.222 54.702 54.840 0.140 0.000 0.889 111 L CB 0.475 42.647 42.059 0.187 0.000 1.158 111 L HN 0.035 nan 8.230 nan 0.000 0.473 112 L N 6.696 128.027 121.223 0.179 0.000 2.257 112 L HA 0.417 4.757 4.340 0.001 0.000 0.290 112 L C 0.377 177.282 176.870 0.058 0.000 1.044 112 L CA -0.474 54.469 54.840 0.171 0.000 0.810 112 L CB 0.487 42.622 42.059 0.127 0.000 1.193 112 L HN 0.534 nan 8.230 nan 0.000 0.425 113 I N 4.859 125.433 120.570 0.006 0.000 2.471 113 I HA 0.218 4.389 4.170 0.001 0.000 0.286 113 I C -1.805 174.282 176.117 -0.050 0.000 1.079 113 I CA -1.504 59.735 61.300 -0.101 0.000 1.398 113 I CB 0.910 38.769 38.000 -0.235 0.000 1.403 113 I HN 0.431 nan 8.210 nan 0.000 0.530 114 P HA -0.068 nan 4.420 nan 0.000 0.266 114 P C 0.472 177.760 177.300 -0.021 0.000 1.195 114 P CA -0.034 63.048 63.100 -0.030 0.000 0.768 114 P CB 0.551 32.227 31.700 -0.040 0.000 0.838 115 Q N 3.130 122.926 119.800 -0.008 0.000 2.118 115 Q HA -0.314 4.026 4.340 0.001 0.000 0.211 115 Q C 1.681 177.682 176.000 0.001 0.000 0.998 115 Q CA 2.551 58.353 55.803 -0.001 0.000 0.872 115 Q CB -0.571 28.168 28.738 0.000 0.000 0.925 115 Q HN 0.554 nan 8.270 nan 0.000 0.414 116 A N -0.016 122.802 122.820 -0.003 0.000 2.121 116 A HA -0.045 4.276 4.320 0.001 0.000 0.218 116 A C 1.793 179.381 177.584 0.007 0.000 1.154 116 A CA 0.805 52.842 52.037 0.001 0.000 0.679 116 A CB -0.222 18.775 19.000 -0.005 0.000 0.795 116 A HN 0.459 nan 8.150 nan 0.000 0.458 117 L N -1.290 119.935 121.223 0.002 0.000 2.529 117 L HA -0.023 4.318 4.340 0.001 0.000 0.223 117 L C 2.400 179.311 176.870 0.069 0.000 1.113 117 L CA 0.153 55.006 54.840 0.021 0.000 0.861 117 L CB -0.351 41.699 42.059 -0.014 0.000 1.012 117 L HN 0.442 nan 8.230 nan 0.000 0.461 118 Q N 0.069 119.898 119.800 0.049 0.000 2.030 118 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 118 Q C 2.346 178.417 176.000 0.118 0.000 0.986 118 Q CA 1.766 57.615 55.803 0.078 0.000 0.843 118 Q CB -0.243 28.518 28.738 0.039 0.000 0.904 118 Q HN 0.323 nan 8.270 nan 0.000 0.420 119 V N 1.634 121.593 119.914 0.076 0.000 2.261 119 V HA -0.188 3.932 4.120 0.001 0.000 0.246 119 V C -0.823 175.315 176.094 0.073 0.000 1.047 119 V CA 2.045 64.383 62.300 0.065 0.000 1.015 119 V CB -1.635 30.211 31.823 0.039 0.000 0.642 119 V HN 0.355 nan 8.190 nan 0.000 0.446 120 P HA -0.182 nan 4.420 nan 0.000 0.220 120 P C 1.728 179.081 177.300 0.089 0.000 1.148 120 P CA 1.448 64.585 63.100 0.062 0.000 0.803 120 P CB -0.146 31.579 31.700 0.041 0.000 0.782 121 F N 1.046 120.997 119.950 0.002 0.000 2.102 121 F HA -0.162 4.366 4.527 0.001 0.000 0.298 121 F C 2.110 177.920 175.800 0.018 0.000 1.105 121 F CA 1.347 59.353 58.000 0.010 0.000 1.239 121 F CB -0.655 38.312 39.000 -0.054 0.000 0.991 121 F HN -0.298 nan 8.300 nan 0.000 0.474 122 I N 0.749 121.355 120.570 0.059 0.000 2.226 122 I HA -0.252 3.918 4.170 0.001 0.000 0.245 122 I C 2.738 178.801 176.117 -0.090 0.000 1.100 122 I CA 1.449 62.731 61.300 -0.029 0.000 1.374 122 I CB -2.087 35.959 38.000 0.077 0.000 1.057 122 I HN 0.253 nan 8.210 nan 0.000 0.413 123 A N 0.106 122.908 122.820 -0.030 0.000 1.902 123 A HA -0.287 4.033 4.320 0.001 0.000 0.217 123 A C 2.370 179.931 177.584 -0.038 0.000 1.181 123 A CA 1.642 53.667 52.037 -0.020 0.000 0.623 123 A CB -1.115 17.893 19.000 0.014 0.000 0.818 123 A HN 0.484 nan 8.150 nan 0.000 0.443 124 Y N 0.105 120.287 120.300 -0.197 0.000 2.145 124 Y HA -0.139 4.412 4.550 0.001 0.000 0.286 124 Y C 1.987 177.717 175.900 -0.284 0.000 1.145 124 Y CA 1.725 59.689 58.100 -0.227 0.000 1.148 124 Y CB -0.477 37.828 38.460 -0.259 0.000 0.981 124 Y HN 0.237 nan 8.280 nan 0.000 0.507 125 L N 0.830 121.705 121.223 -0.580 0.000 2.012 125 L HA -0.210 4.130 4.340 0.001 0.000 0.210 125 L C 2.415 179.088 176.870 -0.327 0.000 1.073 125 L CA 2.453 56.946 54.840 -0.580 0.000 0.748 125 L CB -1.314 40.403 42.059 -0.571 0.000 0.891 125 L HN 0.381 nan 8.230 nan 0.000 0.431 126 Q N -0.368 119.308 119.800 -0.207 0.000 2.135 126 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 126 Q C 2.392 178.326 176.000 -0.109 0.000 0.981 126 Q CA 1.848 57.584 55.803 -0.113 0.000 0.856 126 Q CB -0.277 28.426 28.738 -0.058 0.000 0.902 126 Q HN 0.382 nan 8.270 nan 0.000 0.425 127 R N -1.128 119.288 120.500 -0.140 0.000 2.115 127 R HA -0.004 4.336 4.340 0.001 0.000 0.230 127 R C 2.200 178.418 176.300 -0.136 0.000 1.111 127 R CA 1.422 57.459 56.100 -0.106 0.000 0.976 127 R CB -0.794 29.458 30.300 -0.080 0.000 0.870 127 R HN 0.412 nan 8.270 nan 0.000 0.445 128 C N -0.110 119.038 119.300 -0.252 0.000 2.440 128 C HA 0.018 4.479 4.460 0.001 0.000 0.278 128 C C 2.372 177.294 174.990 -0.113 0.000 1.295 128 C CA 0.111 58.994 59.018 -0.225 0.000 1.738 128 C CB -0.777 26.740 27.740 -0.372 0.000 1.987 128 C HN 0.415 nan 8.230 nan 0.000 0.492 129 I N 1.531 122.038 120.570 -0.105 0.000 2.286 129 I HA -0.145 4.025 4.170 0.001 0.000 0.248 129 I C 2.074 178.232 176.117 0.068 0.000 1.115 129 I CA 1.715 62.993 61.300 -0.036 0.000 1.392 129 I CB -1.481 36.477 38.000 -0.070 0.000 1.065 129 I HN 0.354 nan 8.210 nan 0.000 0.418 130 D N 1.171 121.591 120.400 0.035 0.000 2.182 130 D HA -0.143 4.498 4.640 0.001 0.000 0.201 130 D C 2.258 178.584 176.300 0.043 0.000 0.986 130 D CA 1.480 55.513 54.000 0.056 0.000 0.847 130 D CB -0.014 40.793 40.800 0.012 0.000 0.942 130 D HN 0.329 nan 8.370 nan 0.000 0.467 131 A N 0.554 123.384 122.820 0.017 0.000 1.902 131 A HA -0.134 4.186 4.320 0.001 0.000 0.217 131 A C 2.534 180.144 177.584 0.044 0.000 1.181 131 A CA 1.196 53.241 52.037 0.014 0.000 0.623 131 A CB -0.663 18.335 19.000 -0.004 0.000 0.818 131 A HN 0.158 nan 8.150 nan 0.000 0.443 132 V N 0.053 120.018 119.914 0.085 0.000 2.343 132 V HA -0.188 3.933 4.120 0.001 0.000 0.247 132 V C 2.822 179.019 176.094 0.170 0.000 1.051 132 V CA 1.889 64.276 62.300 0.146 0.000 1.036 132 V CB -1.615 30.318 31.823 0.183 0.000 0.654 132 V HN 0.599 nan 8.190 nan 0.000 0.451 133 G N 0.053 108.967 108.800 0.191 0.000 2.440 133 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 133 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 133 G C 1.585 176.421 174.900 -0.106 0.000 1.154 133 G CA 1.225 46.269 45.100 -0.094 0.000 0.767 133 G HN 0.451 nan 8.290 nan 0.000 0.552 134 L N 1.333 122.534 121.223 -0.037 0.000 2.046 134 L HA 0.170 4.510 4.340 0.001 0.000 0.208 134 L C 3.041 179.889 176.870 -0.037 0.000 1.077 134 L CA 2.087 56.898 54.840 -0.048 0.000 0.747 134 L CB -0.752 41.285 42.059 -0.036 0.000 0.896 134 L HN 0.232 nan 8.230 nan 0.000 0.432 135 A N -0.973 121.843 122.820 -0.006 0.000 1.877 135 A HA -0.300 4.020 4.320 0.001 0.000 0.216 135 A C 2.332 179.920 177.584 0.007 0.000 1.186 135 A CA 1.854 53.901 52.037 0.016 0.000 0.620 135 A CB -0.784 18.242 19.000 0.042 0.000 0.822 135 A HN 0.667 nan 8.150 nan 0.000 0.443 136 Q N -0.623 119.160 119.800 -0.027 0.000 2.096 136 Q HA -0.290 4.050 4.340 0.001 0.000 0.204 136 Q C 2.288 178.251 176.000 -0.061 0.000 0.982 136 Q CA 1.986 57.752 55.803 -0.062 0.000 0.850 136 Q CB -0.212 28.411 28.738 -0.192 0.000 0.901 136 Q HN 0.834 nan 8.270 nan 0.000 0.422 137 Q N 0.128 119.878 119.800 -0.083 0.000 2.079 137 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 137 Q C 2.079 178.075 176.000 -0.007 0.000 0.974 137 Q CA 2.122 57.887 55.803 -0.063 0.000 0.840 137 Q CB -0.093 28.592 28.738 -0.087 0.000 0.898 137 Q HN 0.457 nan 8.270 nan 0.000 0.430 138 V N -1.586 118.331 119.914 0.005 0.000 2.427 138 V HA -0.183 3.938 4.120 0.001 0.000 0.248 138 V C 2.189 178.410 176.094 0.211 0.000 1.051 138 V CA 1.472 63.831 62.300 0.098 0.000 1.048 138 V CB -0.695 31.160 31.823 0.053 0.000 0.666 138 V HN 0.324 nan 8.190 nan 0.000 0.456 139 I N 1.166 121.805 120.570 0.114 0.000 2.394 139 I HA -0.139 4.032 4.170 0.001 0.000 0.251 139 I C 2.536 178.698 176.117 0.074 0.000 1.136 139 I CA 1.488 62.844 61.300 0.093 0.000 1.425 139 I CB -0.471 37.569 38.000 0.065 0.000 1.079 139 I HN 0.362 nan 8.210 nan 0.000 0.425 140 N N 0.536 119.272 118.700 0.059 0.000 2.250 140 N HA -0.122 4.619 4.740 0.001 0.000 0.181 140 N C 1.570 177.123 175.510 0.071 0.000 1.017 140 N CA 0.985 54.061 53.050 0.044 0.000 0.866 140 N CB -0.086 38.408 38.487 0.013 0.000 0.985 140 N HN 0.432 nan 8.380 nan 0.000 0.429 141 E N 0.538 120.817 120.200 0.131 0.000 2.338 141 E HA -0.089 4.262 4.350 0.001 0.000 0.197 141 E C 1.621 178.340 176.600 0.200 0.000 1.007 141 E CA 0.053 56.579 56.400 0.210 0.000 0.849 141 E CB 0.040 29.920 29.700 0.300 0.000 0.774 141 E HN 0.099 nan 8.360 nan 0.000 0.506 142 L N 1.402 122.691 121.223 0.111 0.000 2.131 142 L HA -0.187 4.154 4.340 0.001 0.000 0.210 142 L C 1.489 178.304 176.870 -0.090 0.000 1.092 142 L CA 1.700 56.483 54.840 -0.095 0.000 0.759 142 L CB -0.202 41.824 42.059 -0.054 0.000 0.903 142 L HN -0.008 nan 8.230 nan 0.000 0.435 143 D N 0.220 120.604 120.400 -0.026 0.000 2.133 143 D HA -0.222 4.418 4.640 0.001 0.000 0.195 143 D C 1.996 178.277 176.300 -0.031 0.000 0.997 143 D CA 1.597 55.582 54.000 -0.025 0.000 0.840 143 D CB -0.386 40.412 40.800 -0.004 0.000 0.947 143 D HN 0.648 nan 8.370 nan 0.000 0.452 144 D N 0.700 121.091 120.400 -0.014 0.000 2.104 144 D HA -0.122 4.519 4.640 0.001 0.000 0.194 144 D C 2.415 178.688 176.300 -0.044 0.000 0.994 144 D CA 1.154 55.150 54.000 -0.007 0.000 0.830 144 D CB -0.763 40.060 40.800 0.038 0.000 0.959 144 D HN 0.157 nan 8.370 nan 0.000 0.452 145 L N -0.290 120.866 121.223 -0.112 0.000 2.093 145 L HA -0.092 4.248 4.340 0.001 0.000 0.208 145 L C 3.083 179.885 176.870 -0.114 0.000 1.085 145 L CA 0.640 55.386 54.840 -0.156 0.000 0.755 145 L CB -0.272 41.587 42.059 -0.333 0.000 0.904 145 L HN 0.292 nan 8.230 nan 0.000 0.435 146 L N -0.243 120.917 121.223 -0.105 0.000 2.027 146 L HA -0.133 4.207 4.340 0.001 0.000 0.206 146 L C 3.193 180.034 176.870 -0.048 0.000 1.074 146 L CA 1.993 56.789 54.840 -0.073 0.000 0.745 146 L CB -1.889 40.132 42.059 -0.063 0.000 0.898 146 L HN 0.604 nan 8.230 nan 0.000 0.433 147 E N -0.657 119.520 120.200 -0.039 0.000 2.153 147 E HA 0.174 4.524 4.350 0.001 0.000 0.194 147 E C 1.173 177.759 176.600 -0.023 0.000 0.988 147 E CA 1.250 57.636 56.400 -0.025 0.000 0.811 147 E CB -0.263 29.427 29.700 -0.017 0.000 0.746 147 E HN 0.837 nan 8.360 nan 0.000 0.466 152 G N 0.664 109.466 108.800 0.003 0.000 2.284 152 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 152 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 152 G C 1.103 176.016 174.900 0.021 0.000 1.009 152 G CA 0.899 46.006 45.100 0.011 0.000 0.625 152 G HN 1.457 nan 8.290 nan 0.000 0.501 153 R N -0.019 120.492 120.500 0.017 0.000 2.153 153 R HA 0.545 4.886 4.340 0.001 0.000 0.218 153 R C 2.468 178.801 176.300 0.055 0.000 1.072 153 R CA 2.430 58.551 56.100 0.034 0.000 0.990 153 R CB -1.615 28.697 30.300 0.019 0.000 0.889 153 R HN 1.440 nan 8.270 nan 0.000 0.452 154 E N 0.323 120.537 120.200 0.022 0.000 2.153 154 E HA -0.017 4.334 4.350 0.001 0.000 0.194 154 E C 2.248 178.905 176.600 0.096 0.000 0.988 154 E CA 1.333 57.749 56.400 0.026 0.000 0.811 154 E CB -0.723 28.965 29.700 -0.020 0.000 0.746 154 E HN 0.416 nan 8.360 nan 0.000 0.466 155 V N 1.865 121.821 119.914 0.070 0.000 2.358 155 V HA -0.208 3.913 4.120 0.001 0.000 0.246 155 V C 2.073 178.217 176.094 0.084 0.000 1.047 155 V CA 1.914 64.254 62.300 0.068 0.000 1.035 155 V CB -0.403 31.445 31.823 0.040 0.000 0.658 155 V HN 0.480 nan 8.190 nan 0.000 0.452 156 D N -0.431 120.020 120.400 0.086 0.000 2.144 156 D HA -0.181 4.459 4.640 0.001 0.000 0.199 156 D C 1.899 178.261 176.300 0.104 0.000 0.984 156 D CA 1.295 55.341 54.000 0.077 0.000 0.834 156 D CB -0.237 40.604 40.800 0.069 0.000 0.955 156 D HN 0.459 nan 8.370 nan 0.000 0.465 157 F N 1.277 121.226 119.950 -0.003 0.000 2.102 157 F HA -0.199 4.328 4.527 0.000 0.000 0.298 157 F C 2.219 178.017 175.800 -0.003 0.000 1.105 157 F CA 1.028 59.026 58.000 -0.003 0.000 1.239 157 F CB -0.150 38.847 39.000 -0.004 0.000 0.991 157 F HN -0.228 nan 8.300 nan 0.000 0.474 158 V N 0.333 120.388 119.914 0.236 0.000 2.358 158 V HA -0.254 3.866 4.120 0.001 0.000 0.246 158 V C 2.705 178.808 176.094 0.015 0.000 1.047 158 V CA 1.583 63.954 62.300 0.118 0.000 1.035 158 V CB -1.411 30.489 31.823 0.129 0.000 0.658 158 V HN 0.471 nan 8.190 nan 0.000 0.452 159 A N -0.092 122.739 122.820 0.018 0.000 1.908 159 A HA -0.214 4.106 4.320 0.001 0.000 0.218 159 A C 1.678 179.235 177.584 -0.044 0.000 1.181 159 A CA 1.612 53.645 52.037 -0.007 0.000 0.627 159 A CB -0.326 18.676 19.000 0.004 0.000 0.818 159 A HN 0.564 nan 8.150 nan 0.000 0.445 163 N N 2.036 120.711 118.700 -0.042 0.000 2.069 163 N HA -0.171 4.569 4.740 0.001 0.000 0.191 163 N C 1.460 176.946 175.510 -0.039 0.000 1.031 163 N CA 1.947 54.975 53.050 -0.037 0.000 0.852 163 N CB -0.137 38.327 38.487 -0.040 0.000 1.018 163 N HN 0.484 nan 8.380 nan 0.000 0.423 164 E N 0.039 120.206 120.200 -0.055 0.000 2.106 164 E HA -0.127 4.223 4.350 0.001 0.000 0.192 164 E C 1.837 178.414 176.600 -0.039 0.000 0.984 164 E CA 0.433 56.801 56.400 -0.053 0.000 0.806 164 E CB -0.088 29.568 29.700 -0.073 0.000 0.750 164 E HN 0.129 nan 8.360 nan 0.000 0.458 165 L N 1.629 122.830 121.223 -0.038 0.000 2.056 165 L HA -0.138 4.202 4.340 0.001 0.000 0.207 165 L C 1.460 178.321 176.870 -0.014 0.000 1.078 165 L CA 1.802 56.628 54.840 -0.023 0.000 0.749 165 L CB -0.294 41.754 42.059 -0.019 0.000 0.901 165 L HN -0.065 nan 8.230 nan 0.000 0.433 166 D N -0.509 119.882 120.400 -0.014 0.000 2.133 166 D HA -0.201 4.439 4.640 0.001 0.000 0.195 166 D C 2.439 178.735 176.300 -0.007 0.000 0.997 166 D CA 1.792 55.787 54.000 -0.008 0.000 0.840 166 D CB -0.256 40.538 40.800 -0.009 0.000 0.947 166 D HN 0.284 nan 8.370 nan 0.000 0.452 167 I N 0.650 121.213 120.570 -0.012 0.000 2.179 167 I HA -0.185 3.986 4.170 0.001 0.000 0.242 167 I C 2.589 178.702 176.117 -0.006 0.000 1.088 167 I CA 0.544 61.838 61.300 -0.010 0.000 1.357 167 I CB -0.811 37.180 38.000 -0.015 0.000 1.051 167 I HN 0.150 nan 8.210 nan 0.000 0.409 168 I N 0.604 121.168 120.570 -0.009 0.000 2.226 168 I HA -0.224 3.947 4.170 0.001 0.000 0.245 168 I C 3.058 179.176 176.117 0.001 0.000 1.100 168 I CA 1.904 63.200 61.300 -0.007 0.000 1.374 168 I CB -0.930 37.063 38.000 -0.012 0.000 1.057 168 I HN 0.471 nan 8.210 nan 0.000 0.413 169 E N 0.882 121.084 120.200 0.003 0.000 2.077 169 E HA -0.244 4.107 4.350 0.001 0.000 0.193 169 E C 2.040 178.651 176.600 0.019 0.000 0.989 169 E CA 1.745 58.152 56.400 0.013 0.000 0.800 169 E CB -0.960 28.747 29.700 0.011 0.000 0.746 169 E HN 0.522 nan 8.360 nan 0.000 0.452 170 E N 0.611 120.818 120.200 0.012 0.000 2.051 170 E HA -0.160 4.191 4.350 0.001 0.000 0.192 170 E C 2.083 178.694 176.600 0.019 0.000 0.991 170 E CA 1.125 57.533 56.400 0.013 0.000 0.799 170 E CB -0.484 29.220 29.700 0.006 0.000 0.748 170 E HN 0.746 nan 8.360 nan 0.000 0.449 171 D N -0.210 120.200 120.400 0.018 0.000 2.117 171 D HA -0.129 4.512 4.640 0.001 0.000 0.197 171 D C 2.380 178.709 176.300 0.047 0.000 0.987 171 D CA 2.222 56.236 54.000 0.024 0.000 0.829 171 D CB -0.806 40.003 40.800 0.015 0.000 0.961 171 D HN 0.553 nan 8.370 nan 0.000 0.460 172 T N -1.061 113.525 114.554 0.054 0.000 2.821 172 T HA -0.134 4.216 4.350 0.001 0.000 0.267 172 T C 1.527 176.310 174.700 0.138 0.000 1.046 172 T CA 1.116 63.283 62.100 0.113 0.000 1.139 172 T CB -0.238 68.669 68.868 0.065 0.000 0.871 172 T HN -0.137 nan 8.240 nan 0.000 0.454 173 D N 1.825 122.272 120.400 0.078 0.000 2.123 173 D HA -0.090 4.551 4.640 0.001 0.000 0.196 173 D C 1.963 178.283 176.300 0.032 0.000 0.992 173 D CA 1.312 55.344 54.000 0.054 0.000 0.833 173 D CB -0.491 40.327 40.800 0.030 0.000 0.954 173 D HN 0.404 nan 8.370 nan 0.000 0.455 174 D N 0.052 120.470 120.400 0.029 0.000 2.097 174 D HA -0.086 4.554 4.640 0.001 0.000 0.195 174 D C 2.354 178.659 176.300 0.007 0.000 0.989 174 D CA 0.390 54.399 54.000 0.014 0.000 0.827 174 D CB -0.385 40.424 40.800 0.015 0.000 0.966 174 D HN 0.217 nan 8.370 nan 0.000 0.456 175 L N 0.427 121.670 121.223 0.035 0.000 2.083 175 L HA -0.181 4.160 4.340 0.001 0.000 0.209 175 L C 2.595 179.393 176.870 -0.120 0.000 1.083 175 L CA 1.055 55.907 54.840 0.019 0.000 0.752 175 L CB -0.301 41.841 42.059 0.138 0.000 0.899 175 L HN 0.052 nan 8.230 nan 0.000 0.433 176 Q N 0.336 120.052 119.800 -0.140 0.000 2.079 176 Q HA -0.203 4.137 4.340 0.001 0.000 0.200 176 Q C 2.339 178.228 176.000 -0.184 0.000 0.974 176 Q CA 1.506 57.100 55.803 -0.347 0.000 0.840 176 Q CB 0.007 28.666 28.738 -0.132 0.000 0.898 176 Q HN 0.516 nan 8.270 nan 0.000 0.430 177 I N 0.001 120.519 120.570 -0.086 0.000 2.179 177 I HA -0.334 3.837 4.170 0.001 0.000 0.242 177 I C 2.718 178.809 176.117 -0.044 0.000 1.088 177 I CA 1.454 62.723 61.300 -0.052 0.000 1.357 177 I CB -0.495 37.488 38.000 -0.029 0.000 1.051 177 I HN 0.246 nan 8.210 nan 0.000 0.409 178 Q N 0.728 120.501 119.800 -0.045 0.000 2.061 178 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 178 Q C 2.240 178.219 176.000 -0.034 0.000 0.984 178 Q CA 1.784 57.571 55.803 -0.027 0.000 0.846 178 Q CB -0.755 27.970 28.738 -0.022 0.000 0.902 178 Q HN 0.533 nan 8.270 nan 0.000 0.421 179 L N 0.453 121.624 121.223 -0.086 0.000 2.056 179 L HA 0.014 4.354 4.340 0.001 0.000 0.207 179 L C 2.572 179.409 176.870 -0.055 0.000 1.078 179 L CA 2.091 56.876 54.840 -0.091 0.000 0.749 179 L CB -0.539 41.396 42.059 -0.206 0.000 0.901 179 L HN 0.263 nan 8.230 nan 0.000 0.433 180 R N -1.123 119.355 120.500 -0.036 0.000 2.115 180 R HA -0.141 4.200 4.340 0.001 0.000 0.230 180 R C 2.378 178.758 176.300 0.133 0.000 1.111 180 R CA 1.320 57.472 56.100 0.087 0.000 0.976 180 R CB -0.383 29.988 30.300 0.119 0.000 0.870 180 R HN 0.355 nan 8.270 nan 0.000 0.445 181 R N 1.230 121.775 120.500 0.076 0.000 2.073 181 R HA -0.172 4.168 4.340 0.001 0.000 0.234 181 R C 1.928 178.310 176.300 0.137 0.000 1.134 181 R CA 1.716 57.885 56.100 0.116 0.000 0.952 181 R CB -0.048 30.289 30.300 0.062 0.000 0.850 181 R HN 0.288 nan 8.270 nan 0.000 0.433 182 Q N 0.255 120.094 119.800 0.065 0.000 2.084 182 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 182 Q C 2.165 178.182 176.000 0.029 0.000 0.978 182 Q CA 1.414 57.240 55.803 0.039 0.000 0.844 182 Q CB -0.133 28.611 28.738 0.009 0.000 0.898 182 Q HN 0.256 nan 8.270 nan 0.000 0.426 183 L N 0.122 121.349 121.223 0.007 0.000 2.046 183 L HA -0.156 4.185 4.340 0.001 0.000 0.208 183 L C 2.008 178.920 176.870 0.071 0.000 1.077 183 L CA 1.596 56.399 54.840 -0.061 0.000 0.747 183 L CB -0.721 41.158 42.059 -0.300 0.000 0.896 183 L HN 0.164 nan 8.230 nan 0.000 0.432 184 F N 0.585 120.569 119.950 0.057 0.000 2.126 184 F HA -0.227 4.301 4.527 0.001 0.000 0.299 184 F C 2.286 178.114 175.800 0.045 0.000 1.096 184 F CA 1.516 59.580 58.000 0.107 0.000 1.255 184 F CB -0.751 38.312 39.000 0.105 0.000 0.997 184 F HN 0.165 nan 8.300 nan 0.000 0.479 185 A N -0.030 122.776 122.820 -0.024 0.000 2.015 185 A HA -0.077 4.243 4.320 0.001 0.000 0.219 185 A C 2.213 179.720 177.584 -0.128 0.000 1.163 185 A CA 1.573 53.535 52.037 -0.125 0.000 0.646 185 A CB -0.937 18.049 19.000 -0.023 0.000 0.806 185 A HN 0.486 nan 8.150 nan 0.000 0.448 186 L N -1.031 120.143 121.223 -0.081 0.000 2.529 186 L HA 0.001 4.341 4.340 0.001 0.000 0.223 186 L C 2.066 178.892 176.870 -0.074 0.000 1.113 186 L CA 0.263 55.061 54.840 -0.070 0.000 0.861 186 L CB -0.369 41.659 42.059 -0.052 0.000 1.012 186 L HN 0.439 nan 8.230 nan 0.000 0.461 187 E N 0.563 120.714 120.200 -0.082 0.000 2.147 187 E HA -0.272 4.079 4.350 0.001 0.000 0.199 187 E C 2.180 178.752 176.600 -0.047 0.000 1.005 187 E CA 1.809 58.184 56.400 -0.041 0.000 0.810 187 E CB -0.114 29.581 29.700 -0.009 0.000 0.736 187 E HN 0.528 nan 8.360 nan 0.000 0.460 188 S N 0.480 116.131 115.700 -0.082 0.000 2.474 188 S HA -0.124 4.346 4.470 0.001 0.000 0.235 188 S C 1.452 176.027 174.600 -0.041 0.000 0.997 188 S CA 0.833 58.996 58.200 -0.062 0.000 0.949 188 S CB -0.054 63.097 63.200 -0.080 0.000 0.766 188 S HN 0.253 nan 8.310 nan 0.000 0.517 189 E N 0.298 120.474 120.200 -0.040 0.000 2.474 189 E HA 0.347 4.698 4.350 0.001 0.000 0.195 189 E C -0.158 176.430 176.600 -0.019 0.000 1.039 189 E CA -0.066 56.317 56.400 -0.028 0.000 0.881 189 E CB 0.259 29.940 29.700 -0.031 0.000 0.970 189 E HN 0.537 nan 8.360 nan 0.000 0.486 190 L N 0.386 121.599 121.223 -0.015 0.000 2.301 190 L HA 0.331 4.671 4.340 0.001 0.000 0.264 190 L C 0.172 177.046 176.870 0.007 0.000 1.016 190 L CA -1.184 53.653 54.840 -0.005 0.000 0.821 190 L CB 1.254 43.307 42.059 -0.011 0.000 1.346 190 L HN -0.031 nan 8.230 nan 0.000 0.429 191 N N 2.116 120.826 118.700 0.016 0.000 2.513 191 N HA 0.081 4.821 4.740 0.001 0.000 0.268 191 N C -1.855 173.680 175.510 0.043 0.000 1.180 191 N CA -1.132 51.934 53.050 0.027 0.000 0.948 191 N CB 1.690 40.195 38.487 0.030 0.000 1.083 191 N HN 0.358 nan 8.380 nan 0.000 0.455 192 P HA -0.124 nan 4.420 nan 0.000 0.216 192 P C 1.473 178.819 177.300 0.077 0.000 1.150 192 P CA 0.901 64.035 63.100 0.056 0.000 0.837 192 P CB 0.291 32.017 31.700 0.044 0.000 0.786 193 V N 1.119 121.091 119.914 0.097 0.000 2.358 193 V HA -0.190 3.931 4.120 0.001 0.000 0.246 193 V C 2.230 178.466 176.094 0.238 0.000 1.047 193 V CA 2.196 64.595 62.300 0.164 0.000 1.035 193 V CB -1.345 30.591 31.823 0.188 0.000 0.658 193 V HN 0.048 nan 8.190 nan 0.000 0.452 194 D N 0.116 120.616 120.400 0.166 0.000 2.123 194 D HA -0.081 4.560 4.640 0.001 0.000 0.196 194 D C 1.225 177.594 176.300 0.115 0.000 0.992 194 D CA 0.748 54.839 54.000 0.151 0.000 0.833 194 D CB -0.425 40.418 40.800 0.072 0.000 0.954 194 D HN 0.291 nan 8.370 nan 0.000 0.455 198 L N -0.618 120.623 121.223 0.030 0.000 2.027 198 L HA -0.191 4.150 4.340 0.001 0.000 0.206 198 L C 2.083 178.862 176.870 -0.152 0.000 1.074 198 L CA 1.776 56.560 54.840 -0.093 0.000 0.745 198 L CB -0.569 41.376 42.059 -0.191 0.000 0.898 198 L HN 0.172 nan 8.230 nan 0.000 0.433 199 Y N 0.503 120.742 120.300 -0.101 0.000 2.181 199 Y HA -0.249 4.301 4.550 0.001 0.000 0.288 199 Y C 2.613 178.368 175.900 -0.242 0.000 1.146 199 Y CA 1.263 59.282 58.100 -0.136 0.000 1.164 199 Y CB -0.403 37.978 38.460 -0.131 0.000 0.982 199 Y HN 0.054 nan 8.280 nan 0.000 0.515 200 K N -0.758 119.483 120.400 -0.265 0.000 2.057 200 K HA -0.149 4.172 4.320 0.001 0.000 0.207 200 K C 2.002 178.041 176.600 -0.935 0.000 1.049 200 K CA 1.866 57.719 56.287 -0.724 0.000 0.931 200 K CB -0.571 31.324 32.500 -1.008 0.000 0.714 200 K HN 0.276 nan 8.250 nan 0.000 0.440 201 T N 2.003 116.281 114.554 -0.461 0.000 2.708 201 T HA -0.100 4.251 4.350 0.001 0.000 0.266 201 T C 1.994 176.838 174.700 0.239 0.000 1.037 201 T CA 1.113 63.241 62.100 0.047 0.000 1.146 201 T CB -0.204 68.826 68.868 0.270 0.000 0.865 201 T HN 0.135 nan 8.240 nan 0.000 0.435 202 I N 0.936 121.616 120.570 0.184 0.000 2.208 202 I HA -0.195 3.976 4.170 0.001 0.000 0.245 202 I C 2.761 179.028 176.117 0.249 0.000 1.097 202 I CA 1.470 62.932 61.300 0.270 0.000 1.363 202 I CB -0.350 37.705 38.000 0.092 0.000 1.051 202 I HN 0.354 nan 8.210 nan 0.000 0.413 203 E N 0.584 120.836 120.200 0.087 0.000 2.051 203 E HA -0.237 4.113 4.350 0.001 0.000 0.192 203 E C 2.193 178.924 176.600 0.218 0.000 0.991 203 E CA 1.420 57.872 56.400 0.087 0.000 0.799 203 E CB -0.097 29.574 29.700 -0.049 0.000 0.748 203 E HN 0.436 nan 8.360 nan 0.000 0.449 204 W N 0.545 121.951 121.300 0.177 0.000 2.358 204 W HA -0.127 4.533 4.660 0.001 0.000 0.303 204 W C 2.277 178.874 176.519 0.129 0.000 1.208 204 W CA 0.427 57.864 57.345 0.154 0.000 1.274 204 W CB -1.092 28.479 29.460 0.185 0.000 1.138 204 W HN 0.059 nan 8.180 nan 0.000 0.515 205 V N 0.784 120.926 119.914 0.380 0.000 2.295 205 V HA -0.205 3.915 4.120 0.001 0.000 0.246 205 V C 2.603 178.719 176.094 0.036 0.000 1.049 205 V CA 2.252 64.649 62.300 0.162 0.000 1.024 205 V CB -1.546 30.316 31.823 0.065 0.000 0.648 205 V HN 0.244 nan 8.190 nan 0.000 0.447 206 G N 0.067 108.947 108.800 0.134 0.000 2.469 206 G HA2 -0.205 3.755 3.960 0.001 0.000 0.220 206 G HA3 -0.205 3.755 3.960 0.001 0.000 0.220 206 G C 1.609 176.562 174.900 0.089 0.000 1.136 206 G CA 0.992 46.159 45.100 0.112 0.000 0.759 206 G HN 0.604 nan 8.290 nan 0.000 0.562 207 G N 0.794 109.676 108.800 0.137 0.000 2.432 207 G HA2 -0.139 3.822 3.960 0.001 0.000 0.219 207 G HA3 -0.139 3.822 3.960 0.001 0.000 0.219 207 G C 1.768 176.714 174.900 0.078 0.000 1.135 207 G CA 0.696 45.870 45.100 0.122 0.000 0.767 207 G HN 0.450 nan 8.290 nan 0.000 0.550 208 L N 0.548 121.806 121.223 0.059 0.000 2.042 208 L HA -0.121 4.219 4.340 0.001 0.000 0.210 208 L C 3.390 180.270 176.870 0.016 0.000 1.076 208 L CA 1.200 56.056 54.840 0.027 0.000 0.749 208 L CB -0.397 41.663 42.059 0.001 0.000 0.893 208 L HN 0.309 nan 8.230 nan 0.000 0.432 209 A N -0.366 122.453 122.820 -0.002 0.000 1.930 209 A HA -0.203 4.117 4.320 0.001 0.000 0.217 209 A C 1.901 179.498 177.584 0.022 0.000 1.175 209 A CA 1.783 53.819 52.037 -0.000 0.000 0.627 209 A CB -0.446 18.541 19.000 -0.022 0.000 0.815 209 A HN 0.356 nan 8.150 nan 0.000 0.443 210 D N 0.237 120.658 120.400 0.035 0.000 2.117 210 D HA -0.115 4.525 4.640 0.001 0.000 0.197 210 D C 1.917 178.240 176.300 0.040 0.000 0.987 210 D CA 1.024 55.048 54.000 0.041 0.000 0.829 210 D CB -0.349 40.483 40.800 0.053 0.000 0.961 210 D HN 0.462 nan 8.370 nan 0.000 0.460 211 L N 0.608 121.857 121.223 0.042 0.000 2.093 211 L HA -0.107 4.233 4.340 0.001 0.000 0.208 211 L C 2.521 179.416 176.870 0.041 0.000 1.085 211 L CA 1.026 55.891 54.840 0.042 0.000 0.755 211 L CB -0.405 41.680 42.059 0.043 0.000 0.904 211 L HN -0.027 nan 8.230 nan 0.000 0.435 212 A N -0.220 122.623 122.820 0.039 0.000 1.933 212 A HA -0.255 4.065 4.320 0.001 0.000 0.218 212 A C 2.287 179.891 177.584 0.034 0.000 1.175 212 A CA 1.795 53.856 52.037 0.040 0.000 0.628 212 A CB -0.495 18.528 19.000 0.038 0.000 0.814 212 A HN 0.493 nan 8.150 nan 0.000 0.444 213 E N -0.074 120.144 120.200 0.029 0.000 2.077 213 E HA -0.225 4.126 4.350 0.001 0.000 0.193 213 E C 2.171 178.790 176.600 0.031 0.000 0.989 213 E CA 1.127 57.543 56.400 0.026 0.000 0.800 213 E CB -0.119 29.595 29.700 0.024 0.000 0.746 213 E HN 0.627 nan 8.360 nan 0.000 0.452 214 R N -0.008 120.512 120.500 0.034 0.000 2.120 214 R HA -0.091 4.250 4.340 0.001 0.000 0.234 214 R C 2.459 178.782 176.300 0.037 0.000 1.123 214 R CA 1.161 57.281 56.100 0.034 0.000 0.975 214 R CB -0.157 30.163 30.300 0.034 0.000 0.866 214 R HN 0.112 nan 8.270 nan 0.000 0.446 215 V N 0.285 120.224 119.914 0.042 0.000 2.295 215 V HA -0.179 3.942 4.120 0.001 0.000 0.246 215 V C 2.415 178.539 176.094 0.051 0.000 1.049 215 V CA 2.177 64.506 62.300 0.048 0.000 1.024 215 V CB -0.944 30.913 31.823 0.056 0.000 0.648 215 V HN 0.537 nan 8.190 nan 0.000 0.447 216 G N -0.720 108.109 108.800 0.048 0.000 2.442 216 G HA2 -0.245 3.715 3.960 0.001 0.000 0.219 216 G HA3 -0.245 3.715 3.960 0.001 0.000 0.219 216 G C 1.849 176.783 174.900 0.057 0.000 1.141 216 G CA 1.211 46.345 45.100 0.056 0.000 0.763 216 G HN 0.507 nan 8.290 nan 0.000 0.554 217 S N 0.260 115.986 115.700 0.043 0.000 2.368 217 S HA -0.119 4.352 4.470 0.001 0.000 0.225 217 S C 2.361 176.983 174.600 0.037 0.000 1.030 217 S CA 1.475 59.697 58.200 0.038 0.000 0.999 217 S CB -0.190 63.028 63.200 0.030 0.000 0.844 217 S HN 0.392 nan 8.310 nan 0.000 0.459 218 R N 1.713 122.234 120.500 0.036 0.000 2.081 218 R HA 0.093 4.434 4.340 0.001 0.000 0.235 218 R C 1.979 178.298 176.300 0.032 0.000 1.131 218 R CA 1.308 57.425 56.100 0.029 0.000 0.960 218 R CB -0.941 29.374 30.300 0.026 0.000 0.856 218 R HN 0.399 nan 8.270 nan 0.000 0.436 219 L N 0.221 121.474 121.223 0.049 0.000 2.046 219 L HA -0.141 4.199 4.340 0.001 0.000 0.208 219 L C 2.547 179.449 176.870 0.054 0.000 1.077 219 L CA 2.015 56.889 54.840 0.056 0.000 0.747 219 L CB -0.636 41.489 42.059 0.110 0.000 0.896 219 L HN 0.423 nan 8.230 nan 0.000 0.432 220 E N 0.396 120.638 120.200 0.070 0.000 2.077 220 E HA -0.154 4.197 4.350 0.001 0.000 0.193 220 E C 1.233 177.854 176.600 0.035 0.000 0.989 220 E CA 0.443 56.882 56.400 0.065 0.000 0.800 220 E CB 0.096 29.836 29.700 0.066 0.000 0.746 220 E HN 0.312 nan 8.360 nan 0.000 0.452 224 A N 0.121 122.939 122.820 -0.003 0.000 2.208 224 A HA 0.015 4.335 4.320 0.001 0.000 0.209 224 A C 2.049 179.631 177.584 -0.004 0.000 1.161 224 A CA 1.052 53.090 52.037 0.001 0.000 0.782 224 A CB -0.297 18.707 19.000 0.008 0.000 0.816 224 A HN 0.319 nan 8.150 nan 0.000 0.477 225 R N -0.755 119.741 120.500 -0.008 0.000 2.161 225 R HA 0.204 4.544 4.340 0.001 0.000 0.213 225 R C 1.143 177.436 176.300 -0.012 0.000 1.055 225 R CA 0.756 56.851 56.100 -0.009 0.000 0.996 225 R CB -0.420 29.874 30.300 -0.010 0.000 0.901 225 R HN 0.401 nan 8.270 nan 0.000 0.456 226 V N 0.000 119.904 119.914 -0.017 0.000 2.409 226 V HA 0.000 4.120 4.120 0.001 0.000 0.244 226 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 226 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556