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 1dj0_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VQCQSRTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.248 177.300 -0.087 0.000 1.155 7 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 7 P CB 0.000 31.701 31.700 0.002 0.000 0.726 8 P HA 0.525 nan 4.420 nan 0.000 0.278 8 P C -0.967 176.071 177.300 -0.437 0.000 1.258 8 P CA -0.431 62.460 63.100 -0.348 0.000 0.811 8 P CB 1.010 32.394 31.700 -0.527 0.000 1.063 9 V N 1.516 121.195 119.914 -0.392 0.000 2.409 9 V HA 0.242 4.369 4.120 0.012 0.000 0.291 9 V C -0.731 175.160 176.094 -0.337 0.000 1.020 9 V CA -0.544 61.603 62.300 -0.255 0.000 0.848 9 V CB 0.647 32.414 31.823 -0.093 0.000 0.990 9 V HN 0.421 nan 8.190 nan 0.000 0.430 10 Y N 3.189 123.484 120.300 -0.008 0.000 2.361 10 Y HA 0.542 5.093 4.550 0.003 0.000 0.332 10 Y C 0.331 176.135 175.900 -0.161 0.000 1.101 10 Y CA -0.658 57.403 58.100 -0.066 0.000 1.137 10 Y CB 1.305 39.735 38.460 -0.051 0.000 1.207 10 Y HN 0.439 nan 8.280 nan 0.000 0.463 11 K N 3.913 124.287 120.400 -0.044 0.000 2.274 11 K HA 0.655 4.982 4.320 0.012 0.000 0.262 11 K C -1.577 174.834 176.600 -0.316 0.000 0.961 11 K CA -0.299 55.879 56.287 -0.182 0.000 0.833 11 K CB 0.726 33.156 32.500 -0.117 0.000 1.102 11 K HN 0.727 nan 8.250 nan 0.000 0.436 12 I N 2.937 123.144 120.570 -0.606 0.000 2.545 12 I HA 0.438 4.615 4.170 0.012 0.000 0.292 12 I C -0.563 175.254 176.117 -0.500 0.000 1.040 12 I CA -0.975 59.913 61.300 -0.686 0.000 1.068 12 I CB 2.141 39.417 38.000 -1.206 0.000 1.251 12 I HN 0.681 nan 8.210 nan 0.000 0.424 13 A N 7.113 129.758 122.820 -0.291 0.000 2.340 13 A HA 0.947 5.274 4.320 0.012 0.000 0.331 13 A C -1.003 176.543 177.584 -0.064 0.000 1.140 13 A CA -0.478 51.483 52.037 -0.126 0.000 0.801 13 A CB 1.108 19.963 19.000 -0.241 0.000 1.234 13 A HN 0.661 nan 8.150 nan 0.000 0.469 14 L N 1.259 122.360 121.223 -0.202 0.000 2.401 14 L HA 0.658 5.005 4.340 0.012 0.000 0.266 14 L C 0.517 176.752 176.870 -1.060 0.000 0.991 14 L CA -0.865 53.661 54.840 -0.523 0.000 0.818 14 L CB 2.436 44.381 42.059 -0.191 0.000 1.321 14 L HN 0.823 nan 8.230 nan 0.000 0.413 15 G N 3.050 110.654 108.800 -1.993 0.000 2.325 15 G HA2 0.620 4.587 3.960 0.012 0.000 0.298 15 G HA3 0.620 4.587 3.960 0.012 0.000 0.298 15 G C -0.602 173.941 174.900 -0.595 0.000 1.134 15 G CA -0.266 43.976 45.100 -1.430 0.000 0.876 15 G HN 0.246 nan 8.290 nan 0.000 0.452 16 I N 1.296 121.729 120.570 -0.229 0.000 2.474 16 I HA 0.435 4.612 4.170 0.012 0.000 0.294 16 I C -0.076 176.091 176.117 0.082 0.000 1.005 16 I CA -0.956 60.341 61.300 -0.005 0.000 1.113 16 I CB 1.853 39.958 38.000 0.175 0.000 1.289 16 I HN 0.591 nan 8.210 nan 0.000 0.436 17 E N 6.219 126.481 120.200 0.104 0.000 2.227 17 E HA 0.660 5.017 4.350 0.012 0.000 0.268 17 E C -1.957 174.763 176.600 0.201 0.000 0.907 17 E CA -0.455 55.978 56.400 0.055 0.000 0.786 17 E CB 2.272 31.984 29.700 0.019 0.000 1.191 17 E HN 0.475 nan 8.360 nan 0.000 0.411 18 Y N 0.208 120.565 120.300 0.096 0.000 2.521 18 Y HA 0.315 4.871 4.550 0.011 0.000 0.332 18 Y C -1.314 174.685 175.900 0.165 0.000 1.121 18 Y CA -1.525 56.638 58.100 0.104 0.000 1.037 18 Y CB 0.759 39.261 38.460 0.070 0.000 1.330 18 Y HN 0.313 nan 8.280 nan 0.000 0.452 19 D N 1.720 122.314 120.400 0.322 0.000 2.325 19 D HA 0.267 4.914 4.640 0.012 0.000 0.251 19 D C 0.928 177.531 176.300 0.506 0.000 1.196 19 D CA 0.336 54.546 54.000 0.350 0.000 0.866 19 D CB 1.662 42.574 40.800 0.187 0.000 1.101 19 D HN 0.957 nan 8.370 nan 0.000 0.476 20 G N 2.210 111.335 108.800 0.541 0.000 2.813 20 G HA2 -0.147 3.820 3.960 0.012 0.000 0.209 20 G HA3 -0.147 3.820 3.960 0.012 0.000 0.209 20 G C 1.392 176.373 174.900 0.134 0.000 1.150 20 G CA 0.596 45.873 45.100 0.294 0.000 0.785 20 G HN 0.537 nan 8.290 nan 0.000 0.535 21 S N 0.528 116.317 115.700 0.149 0.000 2.423 21 S HA -0.011 4.466 4.470 0.012 0.000 0.231 21 S C 1.752 176.266 174.600 -0.143 0.000 1.014 21 S CA 0.862 59.068 58.200 0.010 0.000 0.965 21 S CB -0.073 63.170 63.200 0.073 0.000 0.785 21 S HN 0.383 nan 8.310 nan 0.000 0.495 22 K N 0.042 120.302 120.400 -0.234 0.000 2.397 22 K HA 0.277 4.604 4.320 0.012 0.000 0.202 22 K C -0.932 175.227 176.600 -0.735 0.000 1.022 22 K CA -0.127 55.874 56.287 -0.477 0.000 1.141 22 K CB 0.260 32.456 32.500 -0.507 0.000 0.857 22 K HN 0.429 nan 8.250 nan 0.000 0.514 23 Y N -1.054 119.147 120.300 -0.165 0.000 2.587 23 Y HA 0.246 4.804 4.550 0.013 0.000 0.337 23 Y C 0.010 175.757 175.900 -0.255 0.000 1.065 23 Y CA -1.135 56.883 58.100 -0.137 0.000 1.126 23 Y CB 0.842 39.240 38.460 -0.103 0.000 1.279 23 Y HN -0.091 nan 8.280 nan 0.000 0.489 24 Y N 1.136 121.508 120.300 0.119 0.000 2.897 24 Y HA 0.480 5.037 4.550 0.012 0.000 0.372 24 Y C 0.812 176.752 175.900 0.067 0.000 1.034 24 Y CA 0.048 58.187 58.100 0.066 0.000 1.627 24 Y CB 0.288 38.769 38.460 0.035 0.000 1.474 24 Y HN 0.832 nan 8.280 nan 0.000 0.517 25 G N -0.443 108.448 108.800 0.151 0.000 2.631 25 G HA2 -0.265 3.702 3.960 0.012 0.000 0.504 25 G HA3 -0.265 3.702 3.960 0.012 0.000 0.504 25 G C 0.410 175.343 174.900 0.055 0.000 1.306 25 G CA -0.272 44.908 45.100 0.134 0.000 0.897 25 G HN 0.443 nan 8.290 nan 0.000 0.520 26 W N 0.744 121.998 121.300 -0.077 0.000 2.378 26 W HA 0.067 4.733 4.660 0.011 0.000 0.313 26 W C 1.345 177.782 176.519 -0.136 0.000 1.197 26 W CA 1.768 59.003 57.345 -0.184 0.000 1.304 26 W CB -0.036 29.355 29.460 -0.115 0.000 1.148 26 W HN 0.801 nan 8.180 nan 0.000 0.494 27 Q N 1.113 120.965 119.800 0.088 0.000 2.332 27 Q HA -0.050 4.297 4.340 0.012 0.000 0.263 27 Q C 1.802 177.736 176.000 -0.110 0.000 0.979 27 Q CA 0.047 55.858 55.803 0.012 0.000 0.885 27 Q CB 1.040 29.860 28.738 0.137 0.000 1.218 27 Q HN 0.307 nan 8.270 nan 0.000 0.405 28 R N 1.813 122.214 120.500 -0.165 0.000 2.153 28 R HA -0.026 4.321 4.340 0.012 0.000 0.218 28 R C -0.212 176.044 176.300 -0.073 0.000 1.072 28 R CA 0.388 56.403 56.100 -0.142 0.000 0.990 28 R CB 0.043 30.237 30.300 -0.177 0.000 0.889 28 R HN 0.517 nan 8.270 nan 0.000 0.452 29 Q N 2.103 121.876 119.800 -0.046 0.000 2.263 29 Q HA 0.035 4.382 4.340 0.012 0.000 0.289 29 Q C -0.320 175.669 176.000 -0.019 0.000 1.061 29 Q CA 0.611 56.398 55.803 -0.025 0.000 0.927 29 Q CB 0.320 29.054 28.738 -0.007 0.000 1.154 29 Q HN 0.293 nan 8.270 nan 0.000 0.378 30 N N 0.780 119.465 118.700 -0.025 0.000 2.800 30 N HA -0.164 4.583 4.740 0.012 0.000 0.250 30 N C -1.112 174.373 175.510 -0.040 0.000 1.078 30 N CA 1.100 54.133 53.050 -0.029 0.000 0.804 30 N CB -0.445 38.031 38.487 -0.020 0.000 1.135 30 N HN 0.564 nan 8.380 nan 0.000 0.565 31 E N -0.571 119.604 120.200 -0.042 0.000 2.293 31 E HA 0.368 4.725 4.350 0.012 0.000 0.270 31 E C 0.987 177.556 176.600 -0.051 0.000 0.879 31 E CA -0.599 55.771 56.400 -0.050 0.000 0.756 31 E CB 2.005 31.708 29.700 0.005 0.000 1.208 31 E HN -0.161 nan 8.360 nan 0.000 0.428 32 V N 1.706 121.574 119.914 -0.076 0.000 2.591 32 V HA -0.014 4.113 4.120 0.012 0.000 0.249 32 V C 1.002 177.101 176.094 0.009 0.000 1.053 32 V CA 1.239 63.511 62.300 -0.047 0.000 1.068 32 V CB -0.138 31.641 31.823 -0.073 0.000 0.689 32 V HN 0.364 nan 8.190 nan 0.000 0.462 33 R N 0.721 121.268 120.500 0.080 0.000 2.412 33 R HA 0.463 4.810 4.340 0.012 0.000 0.304 33 R C -0.719 175.722 176.300 0.234 0.000 1.066 33 R CA 0.105 56.315 56.100 0.184 0.000 0.923 33 R CB 1.428 31.897 30.300 0.281 0.000 1.156 33 R HN 0.504 nan 8.270 nan 0.000 0.513 34 S N 0.360 116.120 115.700 0.100 0.000 2.599 34 S HA 0.288 4.765 4.470 0.012 0.000 0.287 34 S C 0.809 175.138 174.600 -0.451 0.000 1.105 34 S CA -0.939 57.197 58.200 -0.107 0.000 0.899 34 S CB 1.900 64.972 63.200 -0.213 0.000 1.100 34 S HN 0.103 nan 8.310 nan 0.000 0.482 35 V N 1.626 121.063 119.914 -0.796 0.000 2.358 35 V HA -0.175 3.952 4.120 0.012 0.000 0.246 35 V C 2.919 178.311 176.094 -1.170 0.000 1.047 35 V CA 2.236 63.828 62.300 -1.181 0.000 1.035 35 V CB -1.144 29.885 31.823 -1.324 0.000 0.658 35 V HN 1.030 nan 8.190 nan 0.000 0.452 36 Q N 0.295 119.250 119.800 -1.408 0.000 2.096 36 Q HA -0.317 4.030 4.340 0.012 0.000 0.204 36 Q C 2.318 177.949 176.000 -0.615 0.000 0.982 36 Q CA 2.411 57.509 55.803 -1.174 0.000 0.850 36 Q CB -0.166 27.970 28.738 -1.003 0.000 0.901 36 Q HN 0.785 nan 8.270 nan 0.000 0.422 37 E N -0.230 119.690 120.200 -0.466 0.000 2.085 37 E HA -0.226 4.131 4.350 0.012 0.000 0.194 37 E C 1.851 178.294 176.600 -0.261 0.000 0.994 37 E CA 1.250 57.478 56.400 -0.287 0.000 0.801 37 E CB 0.150 29.733 29.700 -0.194 0.000 0.743 37 E HN 0.147 nan 8.360 nan 0.000 0.453 38 K N 0.453 120.673 120.400 -0.301 0.000 2.057 38 K HA -0.160 4.167 4.320 0.012 0.000 0.207 38 K C 2.200 178.660 176.600 -0.234 0.000 1.049 38 K CA 0.765 56.913 56.287 -0.231 0.000 0.931 38 K CB -0.704 31.652 32.500 -0.240 0.000 0.714 38 K HN 0.218 nan 8.250 nan 0.000 0.440 39 L N 1.992 123.023 121.223 -0.320 0.000 2.056 39 L HA -0.117 4.230 4.340 0.012 0.000 0.207 39 L C 1.905 178.640 176.870 -0.225 0.000 1.078 39 L CA 1.752 56.440 54.840 -0.254 0.000 0.749 39 L CB -0.384 41.504 42.059 -0.286 0.000 0.901 39 L HN 0.187 nan 8.230 nan 0.000 0.433 40 E N -0.695 119.356 120.200 -0.248 0.000 2.150 40 E HA -0.228 4.129 4.350 0.012 0.000 0.193 40 E C 2.108 178.614 176.600 -0.155 0.000 0.985 40 E CA 1.122 57.398 56.400 -0.208 0.000 0.814 40 E CB -0.025 29.555 29.700 -0.201 0.000 0.752 40 E HN 0.499 nan 8.360 nan 0.000 0.466 41 K N 0.507 120.823 120.400 -0.141 0.000 2.057 41 K HA -0.098 4.230 4.320 0.012 0.000 0.206 41 K C 2.207 178.757 176.600 -0.083 0.000 1.050 41 K CA 1.053 57.282 56.287 -0.097 0.000 0.935 41 K CB -0.116 32.332 32.500 -0.087 0.000 0.715 41 K HN 0.030 nan 8.250 nan 0.000 0.439 42 A N 1.410 124.174 122.820 -0.093 0.000 1.902 42 A HA -0.147 4.180 4.320 0.012 0.000 0.217 42 A C 2.116 179.668 177.584 -0.054 0.000 1.181 42 A CA 1.333 53.329 52.037 -0.068 0.000 0.623 42 A CB -0.661 18.300 19.000 -0.066 0.000 0.818 42 A HN 0.166 nan 8.150 nan 0.000 0.443 43 L N -0.491 120.675 121.223 -0.094 0.000 2.141 43 L HA -0.130 4.217 4.340 0.012 0.000 0.209 43 L C 2.788 179.649 176.870 -0.015 0.000 1.094 43 L CA 1.293 56.085 54.840 -0.079 0.000 0.763 43 L CB -0.321 41.523 42.059 -0.358 0.000 0.908 43 L HN 0.323 nan 8.230 nan 0.000 0.437 44 S N -0.577 115.093 115.700 -0.050 0.000 2.383 44 S HA -0.194 4.283 4.470 0.012 0.000 0.227 44 S C 1.900 176.503 174.600 0.005 0.000 1.026 44 S CA 1.081 59.275 58.200 -0.010 0.000 0.981 44 S CB -0.153 63.029 63.200 -0.030 0.000 0.818 44 S HN 0.478 nan 8.310 nan 0.000 0.472 45 Q N 0.456 120.247 119.800 -0.015 0.000 2.084 45 Q HA -0.057 4.290 4.340 0.012 0.000 0.202 45 Q C 2.262 178.247 176.000 -0.025 0.000 0.978 45 Q CA 1.313 57.104 55.803 -0.019 0.000 0.844 45 Q CB -0.410 28.311 28.738 -0.029 0.000 0.898 45 Q HN 0.373 nan 8.270 nan 0.000 0.426 46 V N 0.993 120.889 119.914 -0.030 0.000 2.358 46 V HA -0.205 3.922 4.120 0.012 0.000 0.246 46 V C 2.147 178.182 176.094 -0.099 0.000 1.047 46 V CA 1.794 64.031 62.300 -0.105 0.000 1.035 46 V CB -0.708 31.020 31.823 -0.158 0.000 0.658 46 V HN 0.382 nan 8.190 nan 0.000 0.452 47 A N -0.859 122.004 122.820 0.070 0.000 2.123 47 A HA -0.029 4.298 4.320 0.012 0.000 0.214 47 A C 1.098 178.746 177.584 0.106 0.000 1.152 47 A CA 0.643 52.790 52.037 0.183 0.000 0.728 47 A CB -0.345 18.879 19.000 0.373 0.000 0.814 47 A HN 0.645 nan 8.150 nan 0.000 0.464 48 N N 0.255 118.986 118.700 0.053 0.000 2.754 48 N HA -0.171 4.576 4.740 0.012 0.000 0.248 48 N C -0.262 175.282 175.510 0.057 0.000 1.093 48 N CA 1.506 54.580 53.050 0.040 0.000 0.699 48 N CB -1.436 37.069 38.487 0.029 0.000 1.016 48 N HN 1.000 nan 8.380 nan 0.000 0.552 49 E N -2.303 117.938 120.200 0.068 0.000 2.396 49 E HA 0.439 4.796 4.350 0.012 0.000 0.280 49 E C -3.424 173.212 176.600 0.060 0.000 1.065 49 E CA -1.732 54.709 56.400 0.070 0.000 0.831 49 E CB 1.233 30.992 29.700 0.099 0.000 1.272 49 E HN -0.239 nan 8.360 nan 0.000 0.443 50 P HA 0.168 nan 4.420 nan 0.000 0.266 50 P C -0.676 176.647 177.300 0.040 0.000 1.215 50 P CA 0.009 63.125 63.100 0.027 0.000 0.763 50 P CB 0.212 31.925 31.700 0.021 0.000 0.806 51 I N 3.053 123.624 120.570 0.001 0.000 2.441 51 I HA 0.319 4.496 4.170 0.012 0.000 0.295 51 I C 0.418 176.503 176.117 -0.054 0.000 0.994 51 I CA -0.223 61.074 61.300 -0.005 0.000 1.144 51 I CB 1.837 39.767 38.000 -0.116 0.000 1.314 51 I HN 0.168 nan 8.210 nan 0.000 0.445 52 T N 5.507 120.057 114.554 -0.007 0.000 2.807 52 T HA 0.553 4.910 4.350 0.012 0.000 0.279 52 T C -0.107 174.511 174.700 -0.137 0.000 0.993 52 T CA -0.484 61.550 62.100 -0.111 0.000 0.970 52 T CB 1.929 70.734 68.868 -0.105 0.000 0.950 52 T HN 0.448 nan 8.240 nan 0.000 0.441 53 V N 0.824 120.585 119.914 -0.255 0.000 2.850 53 V HA 0.864 4.991 4.120 0.012 0.000 0.315 53 V C -1.259 174.546 176.094 -0.482 0.000 1.064 53 V CA -0.987 61.208 62.300 -0.176 0.000 0.979 53 V CB 1.248 33.063 31.823 -0.014 0.000 1.039 53 V HN 0.704 nan 8.190 nan 0.000 0.452 54 F N 2.553 122.389 119.950 -0.191 0.000 2.507 54 F HA 0.697 5.230 4.527 0.011 0.000 0.328 54 F C 0.557 176.270 175.800 -0.146 0.000 1.136 54 F CA -0.563 57.311 58.000 -0.210 0.000 0.930 54 F CB 1.488 40.162 39.000 -0.544 0.000 1.166 54 F HN 0.994 nan 8.300 nan 0.000 0.436 55 C N 0.702 120.002 119.300 0.001 0.000 2.349 55 C HA 0.872 5.339 4.460 0.012 0.000 0.361 55 C C 1.383 176.297 174.990 -0.127 0.000 1.189 55 C CA -0.172 58.711 59.018 -0.225 0.000 2.155 55 C CB 0.873 28.094 27.740 -0.865 0.000 2.336 55 C HN 1.016 nan 8.230 nan 0.000 0.540 56 A N 1.495 124.240 122.820 -0.125 0.000 1.929 56 A HA 0.487 4.814 4.320 0.012 0.000 0.216 56 A C 1.206 178.728 177.584 -0.103 0.000 1.176 56 A CA 1.233 53.246 52.037 -0.039 0.000 0.628 56 A CB -0.746 18.273 19.000 0.033 0.000 0.816 56 A HN 1.907 nan 8.150 nan 0.000 0.444 57 G N -0.636 108.060 108.800 -0.172 0.000 2.668 57 G HA2 0.472 4.439 3.960 0.012 0.000 0.284 57 G HA3 0.472 4.439 3.960 0.012 0.000 0.284 57 G C -0.678 174.135 174.900 -0.144 0.000 1.456 57 G CA -0.649 44.398 45.100 -0.088 0.000 1.214 57 G HN 0.382 nan 8.290 nan 0.000 0.568 58 R N 1.415 121.869 120.500 -0.076 0.000 2.537 58 R HA 0.419 4.766 4.340 0.012 0.000 0.280 58 R C 0.219 176.589 176.300 0.117 0.000 1.058 58 R CA 0.252 56.344 56.100 -0.012 0.000 1.057 58 R CB 0.433 30.789 30.300 0.092 0.000 0.973 58 R HN 0.544 nan 8.270 nan 0.000 0.438 59 T N 0.554 115.233 114.554 0.207 0.000 2.855 59 T HA 0.290 4.647 4.350 0.012 0.000 0.281 59 T C -0.302 174.531 174.700 0.222 0.000 1.007 59 T CA -1.148 61.090 62.100 0.231 0.000 1.009 59 T CB 1.830 70.881 68.868 0.305 0.000 0.983 59 T HN 0.434 nan 8.240 nan 0.000 0.455 60 D N 1.142 121.644 120.400 0.169 0.000 2.398 60 D HA 0.452 5.099 4.640 0.012 0.000 0.247 60 D C 0.611 176.982 176.300 0.119 0.000 1.227 60 D CA -0.305 53.798 54.000 0.171 0.000 0.980 60 D CB 0.612 41.528 40.800 0.194 0.000 1.106 60 D HN 0.927 nan 8.370 nan 0.000 0.493 61 A N -0.484 122.410 122.820 0.123 0.000 2.546 61 A HA 0.417 4.744 4.320 0.012 0.000 0.243 61 A C 1.374 178.936 177.584 -0.036 0.000 1.063 61 A CA 0.766 52.838 52.037 0.058 0.000 0.757 61 A CB -0.371 18.693 19.000 0.106 0.000 0.991 61 A HN 0.784 nan 8.150 nan 0.000 0.503 62 G N 1.091 109.828 108.800 -0.105 0.000 2.253 62 G HA2 -0.206 3.761 3.960 0.012 0.000 0.251 62 G HA3 -0.206 3.761 3.960 0.012 0.000 0.251 62 G C 0.345 174.986 174.900 -0.431 0.000 0.998 62 G CA 0.186 45.166 45.100 -0.200 0.000 0.621 62 G HN 1.449 nan 8.290 nan 0.000 0.524 63 V N 1.823 121.556 119.914 -0.301 0.000 2.686 63 V HA 0.533 4.660 4.120 0.012 0.000 0.295 63 V C 0.805 176.629 176.094 -0.451 0.000 1.055 63 V CA -0.283 61.770 62.300 -0.412 0.000 1.050 63 V CB 1.056 32.816 31.823 -0.105 0.000 0.984 63 V HN 0.466 nan 8.190 nan 0.000 0.482 64 H N 0.969 119.876 119.070 -0.272 0.000 2.559 64 H HA 0.777 5.340 4.556 0.011 0.000 0.343 64 H C 0.405 175.407 175.328 -0.543 0.000 1.209 64 H CA -0.096 55.694 56.048 -0.430 0.000 1.287 64 H CB 1.399 30.653 29.762 -0.847 0.000 1.650 64 H HN 0.889 nan 8.280 nan 0.000 0.567 65 G N -0.945 107.377 108.800 -0.798 0.000 2.701 65 G HA2 0.403 4.370 3.960 0.012 0.000 0.300 65 G HA3 0.403 4.370 3.960 0.012 0.000 0.300 65 G C 0.297 174.981 174.900 -0.360 0.000 1.410 65 G CA -0.329 44.341 45.100 -0.717 0.000 1.014 65 G HN 0.739 nan 8.290 nan 0.000 0.509 66 T N -1.528 112.947 114.554 -0.131 0.000 2.964 66 T HA 0.221 4.578 4.350 0.012 0.000 0.249 66 T C 1.662 176.345 174.700 -0.029 0.000 1.000 66 T CA 1.124 63.188 62.100 -0.060 0.000 0.992 66 T CB 0.750 69.601 68.868 -0.028 0.000 1.087 66 T HN 0.871 nan 8.240 nan 0.000 0.489 67 G N 0.956 109.733 108.800 -0.038 0.000 3.575 67 G HA2 0.328 4.295 3.960 0.012 0.000 0.273 67 G HA3 0.328 4.295 3.960 0.012 0.000 0.273 67 G C 0.208 175.114 174.900 0.012 0.000 1.053 67 G CA -0.405 44.708 45.100 0.022 0.000 0.803 67 G HN 0.457 nan 8.290 nan 0.000 0.528 68 Q N 0.782 120.559 119.800 -0.039 0.000 2.349 68 Q HA 0.354 4.701 4.340 0.012 0.000 0.287 68 Q C -0.488 175.497 176.000 -0.025 0.000 1.044 68 Q CA 0.484 56.258 55.803 -0.048 0.000 0.918 68 Q CB 1.105 29.852 28.738 0.015 0.000 1.242 68 Q HN 0.023 nan 8.270 nan 0.000 0.405 69 V N 4.850 124.762 119.914 -0.004 0.000 2.709 69 V HA 0.660 4.787 4.120 0.012 0.000 0.308 69 V C -0.623 175.486 176.094 0.024 0.000 1.062 69 V CA -0.541 61.785 62.300 0.044 0.000 0.901 69 V CB 1.850 33.861 31.823 0.313 0.000 1.003 69 V HN 0.728 nan 8.190 nan 0.000 0.425 70 V N 1.159 121.086 119.914 0.022 0.000 3.046 70 V HA 0.788 4.915 4.120 0.012 0.000 0.316 70 V C -0.717 175.498 176.094 0.200 0.000 1.104 70 V CA -0.538 61.818 62.300 0.094 0.000 1.006 70 V CB 2.101 33.995 31.823 0.120 0.000 1.058 70 V HN 1.086 nan 8.190 nan 0.000 0.440 71 H N 1.064 120.268 119.070 0.223 0.000 2.797 71 H HA 0.848 5.411 4.556 0.012 0.000 0.372 71 H C -1.633 173.888 175.328 0.321 0.000 1.168 71 H CA -0.827 55.327 56.048 0.176 0.000 1.163 71 H CB 2.331 32.193 29.762 0.167 0.000 1.778 71 H HN 0.959 nan 8.280 nan 0.000 0.551 72 F N -1.184 118.840 119.950 0.123 0.000 2.686 72 F HA 0.580 5.116 4.527 0.016 0.000 0.311 72 F C -1.428 174.457 175.800 0.141 0.000 1.128 72 F CA -1.113 56.952 58.000 0.109 0.000 0.946 72 F CB 1.562 40.553 39.000 -0.015 0.000 1.336 72 F HN 0.523 nan 8.300 nan 0.000 0.457 73 E N 0.517 120.863 120.200 0.244 0.000 2.207 73 E HA 0.609 4.966 4.350 0.012 0.000 0.270 73 E C -1.198 175.545 176.600 0.239 0.000 0.927 73 E CA -1.030 55.436 56.400 0.110 0.000 0.799 73 E CB 2.321 32.105 29.700 0.141 0.000 1.172 73 E HN 0.772 nan 8.360 nan 0.000 0.404 74 T N -0.619 114.050 114.554 0.192 0.000 2.853 74 T HA 0.192 4.549 4.350 0.012 0.000 0.311 74 T C 0.426 175.314 174.700 0.313 0.000 1.307 74 T CA -0.392 61.895 62.100 0.311 0.000 1.019 74 T CB 1.447 70.588 68.868 0.457 0.000 1.264 74 T HN 0.541 nan 8.240 nan 0.000 0.497 75 T N 0.286 115.014 114.554 0.290 0.000 3.081 75 T HA 0.472 4.829 4.350 0.012 0.000 0.250 75 T C 0.829 175.768 174.700 0.397 0.000 1.100 75 T CA 0.296 62.556 62.100 0.267 0.000 1.038 75 T CB -0.046 68.917 68.868 0.159 0.000 0.962 75 T HN 0.790 nan 8.240 nan 0.000 0.516 76 A N 2.084 125.159 122.820 0.426 0.000 2.347 76 A HA 0.628 4.955 4.320 0.012 0.000 0.287 76 A C -0.144 177.622 177.584 0.304 0.000 1.199 76 A CA -0.679 51.575 52.037 0.362 0.000 0.851 76 A CB -0.088 19.123 19.000 0.351 0.000 1.118 76 A HN 0.506 nan 8.150 nan 0.000 0.525 77 L N 4.763 126.073 121.223 0.146 0.000 2.283 77 L HA 0.506 4.853 4.340 0.012 0.000 0.287 77 L C -0.101 176.738 176.870 -0.052 0.000 1.073 77 L CA 0.339 55.107 54.840 -0.119 0.000 0.822 77 L CB 0.084 42.138 42.059 -0.009 0.000 1.186 77 L HN 0.688 nan 8.230 nan 0.000 0.436 78 R N 3.988 124.462 120.500 -0.042 0.000 2.837 78 R HA 0.501 4.848 4.340 0.012 0.000 0.271 78 R C -0.668 175.567 176.300 -0.108 0.000 0.993 78 R CA -1.002 54.985 56.100 -0.188 0.000 0.931 78 R CB 1.523 31.431 30.300 -0.653 0.000 1.206 78 R HN 0.550 nan 8.270 nan 0.000 0.474 79 K N 0.558 120.872 120.400 -0.144 0.000 2.107 79 K HA 0.093 4.420 4.320 0.012 0.000 0.251 79 K C 0.358 176.946 176.600 -0.020 0.000 1.012 79 K CA -0.590 55.665 56.287 -0.053 0.000 0.920 79 K CB 0.597 33.066 32.500 -0.052 0.000 1.033 79 K HN 0.350 nan 8.250 nan 0.000 0.478 80 D N 1.156 121.602 120.400 0.078 0.000 2.182 80 D HA -0.163 4.484 4.640 0.012 0.000 0.201 80 D C 1.660 178.023 176.300 0.104 0.000 0.986 80 D CA 1.303 55.401 54.000 0.164 0.000 0.847 80 D CB -0.207 40.678 40.800 0.141 0.000 0.942 80 D HN 0.634 nan 8.370 nan 0.000 0.467 81 A N 0.804 123.638 122.820 0.023 0.000 1.978 81 A HA -0.095 4.232 4.320 0.012 0.000 0.220 81 A C 2.297 179.849 177.584 -0.053 0.000 1.170 81 A CA 2.116 54.153 52.037 -0.001 0.000 0.636 81 A CB -0.624 18.363 19.000 -0.021 0.000 0.810 81 A HN 0.249 nan 8.150 nan 0.000 0.448 82 A N -1.407 121.306 122.820 -0.178 0.000 1.930 82 A HA -0.113 4.214 4.320 0.012 0.000 0.217 82 A C 1.872 179.298 177.584 -0.263 0.000 1.175 82 A CA 1.106 52.952 52.037 -0.319 0.000 0.627 82 A CB -0.837 17.811 19.000 -0.587 0.000 0.815 82 A HN 0.776 nan 8.150 nan 0.000 0.443 83 W N 0.374 121.698 121.300 0.040 0.000 3.077 83 W HA 0.036 4.698 4.660 0.003 0.000 0.245 83 W C 2.116 178.661 176.519 0.044 0.000 1.316 83 W CA 0.883 58.266 57.345 0.064 0.000 1.537 83 W CB 0.146 29.679 29.460 0.120 0.000 1.131 83 W HN 0.556 nan 8.180 nan 0.000 0.695 84 T N -3.828 110.841 114.554 0.192 0.000 3.393 84 T HA 0.089 4.446 4.350 0.012 0.000 0.231 84 T C 1.586 176.328 174.700 0.070 0.000 0.983 84 T CA 0.078 62.257 62.100 0.133 0.000 1.272 84 T CB -0.516 68.432 68.868 0.135 0.000 1.214 84 T HN -0.048 nan 8.240 nan 0.000 0.368 85 L N 1.642 122.891 121.223 0.043 0.000 2.046 85 L HA 0.134 4.481 4.340 0.012 0.000 0.208 85 L C 3.099 179.969 176.870 -0.001 0.000 1.077 85 L CA 1.683 56.534 54.840 0.018 0.000 0.747 85 L CB -1.075 40.988 42.059 0.006 0.000 0.896 85 L HN 0.593 nan 8.230 nan 0.000 0.432 86 G N -0.235 108.550 108.800 -0.024 0.000 2.433 86 G HA2 -0.202 3.765 3.960 0.012 0.000 0.216 86 G HA3 -0.202 3.765 3.960 0.012 0.000 0.216 86 G C 1.595 176.479 174.900 -0.026 0.000 1.186 86 G CA 0.974 46.043 45.100 -0.052 0.000 0.779 86 G HN 0.174 nan 8.290 nan 0.000 0.543 87 V N 1.641 121.562 119.914 0.011 0.000 2.287 87 V HA -0.213 3.914 4.120 0.012 0.000 0.248 87 V C 2.673 178.774 176.094 0.011 0.000 1.053 87 V CA 1.983 64.301 62.300 0.029 0.000 1.027 87 V CB -0.574 31.300 31.823 0.086 0.000 0.646 87 V HN 0.295 nan 8.190 nan 0.000 0.447 88 N N 0.540 119.251 118.700 0.019 0.000 2.205 88 N HA -0.115 4.632 4.740 0.012 0.000 0.186 88 N C 1.781 177.294 175.510 0.005 0.000 1.015 88 N CA 1.542 54.601 53.050 0.014 0.000 0.862 88 N CB -0.514 37.987 38.487 0.023 0.000 0.986 88 N HN 0.516 nan 8.380 nan 0.000 0.429 89 A N 0.481 123.300 122.820 -0.002 0.000 2.070 89 A HA -0.037 4.290 4.320 0.012 0.000 0.220 89 A C 1.620 179.197 177.584 -0.011 0.000 1.159 89 A CA 1.052 53.085 52.037 -0.008 0.000 0.656 89 A CB -0.143 18.848 19.000 -0.015 0.000 0.800 89 A HN 0.247 nan 8.150 nan 0.000 0.453 90 N N -0.723 117.968 118.700 -0.015 0.000 2.230 90 N HA 0.257 5.004 4.740 0.012 0.000 0.202 90 N C -0.385 175.111 175.510 -0.023 0.000 1.119 90 N CA 0.148 53.186 53.050 -0.021 0.000 0.851 90 N CB 0.512 38.982 38.487 -0.028 0.000 0.990 90 N HN 0.377 nan 8.380 nan 0.000 0.497 91 L N 1.540 122.754 121.223 -0.015 0.000 2.330 91 L HA 0.490 4.837 4.340 0.012 0.000 0.271 91 L C -1.931 174.944 176.870 0.008 0.000 1.013 91 L CA -1.770 53.062 54.840 -0.014 0.000 0.816 91 L CB 1.601 43.652 42.059 -0.014 0.000 1.287 91 L HN -0.116 nan 8.230 nan 0.000 0.435 92 P HA 0.076 nan 4.420 nan 0.000 0.272 92 P C 0.542 177.877 177.300 0.058 0.000 1.240 92 P CA -0.342 62.789 63.100 0.052 0.000 0.791 92 P CB 0.609 32.371 31.700 0.102 0.000 0.978 93 G N 0.727 109.560 108.800 0.055 0.000 2.559 93 G HA2 -0.182 3.785 3.960 0.012 0.000 0.216 93 G HA3 -0.182 3.785 3.960 0.012 0.000 0.216 93 G C 0.476 175.419 174.900 0.072 0.000 1.126 93 G CA 0.500 45.630 45.100 0.050 0.000 0.778 93 G HN 0.633 nan 8.290 nan 0.000 0.543 94 D N -0.544 119.925 120.400 0.115 0.000 2.388 94 D HA 0.207 4.854 4.640 0.012 0.000 0.221 94 D C 0.446 176.862 176.300 0.193 0.000 1.133 94 D CA -0.352 53.745 54.000 0.161 0.000 0.831 94 D CB 0.092 41.016 40.800 0.207 0.000 0.962 94 D HN 0.289 nan 8.370 nan 0.000 0.502 95 I N 0.110 120.756 120.570 0.126 0.000 2.686 95 I HA 0.706 4.883 4.170 0.012 0.000 0.295 95 I C -0.968 175.191 176.117 0.070 0.000 1.114 95 I CA -1.192 60.167 61.300 0.098 0.000 1.038 95 I CB 2.333 40.317 38.000 -0.026 0.000 1.238 95 I HN 0.010 nan 8.210 nan 0.000 0.420 96 A N 4.327 127.194 122.820 0.079 0.000 2.574 96 A HA 0.723 5.050 4.320 0.012 0.000 0.297 96 A C -1.230 176.373 177.584 0.033 0.000 1.062 96 A CA -0.538 51.528 52.037 0.048 0.000 0.686 96 A CB 1.561 20.588 19.000 0.045 0.000 1.285 96 A HN 0.348 nan 8.150 nan 0.000 0.403 97 V N 2.752 122.675 119.914 0.014 0.000 2.614 97 V HA 0.209 4.336 4.120 0.012 0.000 0.291 97 V C 1.266 177.349 176.094 -0.020 0.000 1.049 97 V CA 0.195 62.481 62.300 -0.023 0.000 1.038 97 V CB 0.956 32.785 31.823 0.009 0.000 0.980 97 V HN 0.997 nan 8.190 nan 0.000 0.481 98 R N 3.456 123.900 120.500 -0.094 0.000 2.225 98 R HA 0.211 4.558 4.340 0.012 0.000 0.194 98 R C -0.070 176.323 176.300 0.155 0.000 0.957 98 R CA 0.517 56.626 56.100 0.014 0.000 1.042 98 R CB 0.632 30.955 30.300 0.039 0.000 1.004 98 R HN 0.855 nan 8.270 nan 0.000 0.509 99 W N -1.964 119.375 121.300 0.066 0.000 3.057 99 W HA 0.507 5.173 4.660 0.011 0.000 0.328 99 W C -2.028 174.528 176.519 0.063 0.000 1.232 99 W CA -0.947 56.432 57.345 0.057 0.000 1.187 99 W CB 0.521 30.001 29.460 0.034 0.000 1.417 99 W HN -0.319 nan 8.180 nan 0.000 0.569 100 V N 1.923 122.133 119.914 0.493 0.000 2.735 100 V HA 0.754 4.881 4.120 0.012 0.000 0.310 100 V C -1.108 175.205 176.094 0.366 0.000 1.061 100 V CA -0.768 61.753 62.300 0.367 0.000 0.913 100 V CB 1.965 33.946 31.823 0.263 0.000 1.005 100 V HN 0.600 nan 8.190 nan 0.000 0.428 101 K N 3.429 123.980 120.400 0.252 0.000 2.553 101 K HA 0.552 4.879 4.320 0.012 0.000 0.250 101 K C -0.521 176.034 176.600 -0.075 0.000 0.953 101 K CA -0.394 55.931 56.287 0.065 0.000 0.800 101 K CB 1.896 34.379 32.500 -0.029 0.000 1.243 101 K HN 0.876 nan 8.250 nan 0.000 0.435 102 T N 0.298 114.801 114.554 -0.085 0.000 2.919 102 T HA 0.439 4.796 4.350 0.012 0.000 0.302 102 T C 0.369 174.978 174.700 -0.151 0.000 1.031 102 T CA -0.633 61.391 62.100 -0.128 0.000 1.127 102 T CB 0.805 69.640 68.868 -0.056 0.000 0.952 102 T HN 0.322 nan 8.240 nan 0.000 0.540 103 V N -0.658 119.136 119.914 -0.201 0.000 3.074 103 V HA 0.781 4.908 4.120 0.012 0.000 0.314 103 V C -2.855 173.198 176.094 -0.068 0.000 1.117 103 V CA -3.050 59.125 62.300 -0.209 0.000 1.014 103 V CB 0.946 32.420 31.823 -0.581 0.000 1.057 103 V HN 0.691 nan 8.190 nan 0.000 0.438 104 P HA 0.210 nan 4.420 nan 0.000 0.270 104 P C 0.042 177.380 177.300 0.064 0.000 1.227 104 P CA 0.132 63.286 63.100 0.089 0.000 0.788 104 P CB 0.417 32.237 31.700 0.200 0.000 0.926 105 D N -0.509 119.915 120.400 0.040 0.000 2.264 105 D HA -0.159 4.488 4.640 0.012 0.000 0.208 105 D C 0.845 177.157 176.300 0.021 0.000 0.966 105 D CA 1.164 55.170 54.000 0.009 0.000 0.864 105 D CB -0.258 40.542 40.800 -0.000 0.000 0.933 105 D HN 0.523 nan 8.370 nan 0.000 0.499 106 D N -1.326 119.125 120.400 0.085 0.000 2.349 106 D HA -0.052 4.595 4.640 0.012 0.000 0.224 106 D C 0.218 176.589 176.300 0.118 0.000 1.029 106 D CA -0.204 53.855 54.000 0.098 0.000 0.879 106 D CB -0.251 40.629 40.800 0.132 0.000 0.906 106 D HN 0.168 nan 8.370 nan 0.000 0.528 107 F N 1.580 121.462 119.950 -0.113 0.000 2.375 107 F HA 0.389 4.926 4.527 0.018 0.000 0.333 107 F C -0.193 175.401 175.800 -0.343 0.000 1.104 107 F CA -0.535 57.275 58.000 -0.317 0.000 1.149 107 F CB 0.878 39.558 39.000 -0.533 0.000 1.190 107 F HN -0.037 nan 8.300 nan 0.000 0.533 108 H N 4.559 122.974 119.070 -1.092 0.000 2.966 108 H HA 0.383 4.946 4.556 0.012 0.000 0.347 108 H C 0.029 174.922 175.328 -0.725 0.000 1.048 108 H CA -0.059 55.573 56.048 -0.693 0.000 1.295 108 H CB 2.058 31.704 29.762 -0.193 0.000 1.744 108 H HN 0.810 nan 8.280 nan 0.000 0.513 109 A N 4.881 127.641 122.820 -0.100 0.000 2.024 109 A HA -0.163 4.164 4.320 0.012 0.000 0.220 109 A C 2.302 180.003 177.584 0.194 0.000 1.164 109 A CA 1.794 53.906 52.037 0.126 0.000 0.643 109 A CB -0.263 18.923 19.000 0.310 0.000 0.806 109 A HN 0.747 nan 8.150 nan 0.000 0.451 110 R N -1.906 118.746 120.500 0.253 0.000 2.048 110 R HA 0.067 4.414 4.340 0.012 0.000 0.221 110 R C 1.613 177.763 176.300 -0.250 0.000 1.174 110 R CA 1.143 57.184 56.100 -0.098 0.000 0.971 110 R CB -0.332 29.731 30.300 -0.394 0.000 0.863 110 R HN 0.380 nan 8.270 nan 0.000 0.439 111 F N 0.951 120.884 119.950 -0.029 0.000 2.502 111 F HA 0.076 4.609 4.527 0.010 0.000 0.298 111 F C 2.259 178.000 175.800 -0.098 0.000 1.111 111 F CA 0.706 58.608 58.000 -0.162 0.000 1.445 111 F CB 0.132 38.915 39.000 -0.361 0.000 1.081 111 F HN 0.040 nan 8.300 nan 0.000 0.558 112 S N -0.532 115.176 115.700 0.013 0.000 2.496 112 S HA 0.262 4.739 4.470 0.012 0.000 0.224 112 S C 1.182 175.841 174.600 0.099 0.000 0.996 112 S CA 0.191 58.410 58.200 0.031 0.000 0.927 112 S CB -0.354 62.703 63.200 -0.237 0.000 0.774 112 S HN 0.188 nan 8.310 nan 0.000 0.524 113 A N 1.835 124.613 122.820 -0.069 0.000 2.425 113 A HA 0.419 4.746 4.320 0.012 0.000 0.249 113 A C 1.262 178.727 177.584 -0.200 0.000 1.084 113 A CA 0.031 51.810 52.037 -0.430 0.000 0.781 113 A CB 0.198 18.876 19.000 -0.537 0.000 1.019 113 A HN 0.359 nan 8.150 nan 0.000 0.490 114 T N -1.665 112.770 114.554 -0.197 0.000 3.010 114 T HA 0.584 4.941 4.350 0.012 0.000 0.257 114 T C 0.291 174.928 174.700 -0.104 0.000 1.020 114 T CA 0.624 62.667 62.100 -0.094 0.000 0.938 114 T CB -0.058 68.788 68.868 -0.036 0.000 1.049 114 T HN 1.944 nan 8.240 nan 0.000 0.522 115 A N 0.719 123.454 122.820 -0.142 0.000 2.597 115 A HA 0.800 5.127 4.320 0.012 0.000 0.292 115 A C -1.703 175.827 177.584 -0.089 0.000 1.057 115 A CA -1.255 50.718 52.037 -0.106 0.000 0.674 115 A CB 1.202 20.152 19.000 -0.082 0.000 1.278 115 A HN 0.237 nan 8.150 nan 0.000 0.416 116 R N 0.043 120.550 120.500 0.011 0.000 2.750 116 R HA 0.786 5.133 4.340 0.012 0.000 0.281 116 R C -0.374 176.020 176.300 0.157 0.000 0.972 116 R CA -0.552 55.587 56.100 0.065 0.000 0.912 116 R CB 2.080 32.488 30.300 0.180 0.000 1.187 116 R HN 0.750 nan 8.270 nan 0.000 0.464 117 R N 1.978 122.450 120.500 -0.047 0.000 2.621 117 R HA 0.476 4.823 4.340 0.012 0.000 0.292 117 R C -1.392 174.791 176.300 -0.195 0.000 0.969 117 R CA -0.583 55.519 56.100 0.002 0.000 0.887 117 R CB 1.066 31.380 30.300 0.023 0.000 1.180 117 R HN 0.616 nan 8.270 nan 0.000 0.450 118 Y N 1.698 122.007 120.300 0.015 0.000 2.499 118 Y HA 0.505 5.063 4.550 0.013 0.000 0.347 118 Y C -0.046 175.897 175.900 0.072 0.000 0.987 118 Y CA -0.862 57.239 58.100 0.002 0.000 1.044 118 Y CB 2.234 40.619 38.460 -0.125 0.000 1.245 118 Y HN 0.353 nan 8.280 nan 0.000 0.461 119 R N 1.390 122.039 120.500 0.249 0.000 2.514 119 R HA 0.418 4.765 4.340 0.012 0.000 0.301 119 R C -1.910 174.566 176.300 0.295 0.000 0.962 119 R CA -1.031 55.195 56.100 0.210 0.000 0.882 119 R CB 1.847 32.192 30.300 0.074 0.000 1.143 119 R HN 0.678 nan 8.270 nan 0.000 0.452 120 Y N 4.014 124.402 120.300 0.147 0.000 2.331 120 Y HA 0.369 4.926 4.550 0.012 0.000 0.334 120 Y C -0.940 175.051 175.900 0.152 0.000 0.960 120 Y CA -1.048 57.146 58.100 0.156 0.000 1.130 120 Y CB 1.031 39.532 38.460 0.069 0.000 1.164 120 Y HN 0.390 nan 8.280 nan 0.000 0.458 121 I N 8.352 128.882 120.570 -0.068 0.000 2.307 121 I HA 0.301 4.478 4.170 0.012 0.000 0.289 121 I C -0.329 175.872 176.117 0.140 0.000 1.021 121 I CA -0.707 60.636 61.300 0.072 0.000 1.224 121 I CB 0.601 38.618 38.000 0.029 0.000 1.376 121 I HN 0.566 nan 8.210 nan 0.000 0.470 122 I N 6.733 127.488 120.570 0.308 0.000 2.359 122 I HA 0.204 4.381 4.170 0.012 0.000 0.294 122 I C -0.580 175.789 176.117 0.420 0.000 0.987 122 I CA -0.841 60.671 61.300 0.353 0.000 1.225 122 I CB 1.301 39.474 38.000 0.289 0.000 1.366 122 I HN 0.390 nan 8.210 nan 0.000 0.466 123 Y N 6.439 126.907 120.300 0.279 0.000 2.385 123 Y HA 0.320 4.877 4.550 0.012 0.000 0.341 123 Y C 0.187 176.213 175.900 0.209 0.000 0.965 123 Y CA -0.584 57.579 58.100 0.104 0.000 1.180 123 Y CB 0.658 39.181 38.460 0.104 0.000 1.139 123 Y HN 0.532 nan 8.280 nan 0.000 0.502 124 N N 4.142 122.646 118.700 -0.326 0.000 2.671 124 N HA 0.085 4.832 4.740 0.012 0.000 0.303 124 N C -1.227 174.152 175.510 -0.220 0.000 1.351 124 N CA -0.143 52.835 53.050 -0.119 0.000 0.991 124 N CB -0.470 38.008 38.487 -0.016 0.000 1.307 124 N HN 0.797 nan 8.380 nan 0.000 0.512 125 H N -0.836 117.948 119.070 -0.478 0.000 2.508 125 H HA 0.389 4.952 4.556 0.012 0.000 0.344 125 H C 1.247 176.648 175.328 0.122 0.000 1.192 125 H CA -0.434 55.478 56.048 -0.225 0.000 1.290 125 H CB 1.246 30.803 29.762 -0.342 0.000 1.571 125 H HN -0.050 nan 8.280 nan 0.000 0.555 126 R N 0.733 121.119 120.500 -0.190 0.000 2.081 126 R HA 0.033 4.380 4.340 0.012 0.000 0.235 126 R C 0.019 176.552 176.300 0.389 0.000 1.131 126 R CA 1.052 57.219 56.100 0.113 0.000 0.960 126 R CB -0.193 30.085 30.300 -0.037 0.000 0.856 126 R HN 0.443 nan 8.270 nan 0.000 0.436 127 L N 1.805 123.345 121.223 0.530 0.000 2.325 127 L HA 0.333 4.680 4.340 0.012 0.000 0.279 127 L C 0.162 177.037 176.870 0.008 0.000 1.054 127 L CA -1.022 53.990 54.840 0.287 0.000 0.804 127 L CB 1.393 43.587 42.059 0.225 0.000 1.200 127 L HN 0.194 nan 8.230 nan 0.000 0.436 128 R N 2.151 122.486 120.500 -0.276 0.000 2.641 128 R HA 0.396 4.743 4.340 0.012 0.000 0.269 128 R C -2.492 173.648 176.300 -0.267 0.000 1.074 128 R CA -1.244 54.510 56.100 -0.578 0.000 1.133 128 R CB -0.325 29.805 30.300 -0.283 0.000 1.029 128 R HN 0.310 nan 8.270 nan 0.000 0.488 129 P HA 0.165 nan 4.420 nan 0.000 0.278 129 P C -0.762 176.405 177.300 -0.222 0.000 1.266 129 P CA -0.507 62.342 63.100 -0.418 0.000 0.807 129 P CB 1.654 32.913 31.700 -0.735 0.000 1.094 130 A N 0.668 123.377 122.820 -0.185 0.000 2.074 130 A HA 0.235 4.562 4.320 0.012 0.000 0.200 130 A C 0.686 178.215 177.584 -0.092 0.000 1.335 130 A CA 0.313 52.285 52.037 -0.108 0.000 0.922 130 A CB -0.241 18.710 19.000 -0.081 0.000 0.972 130 A HN 0.347 nan 8.150 nan 0.000 0.475 131 V N 1.149 121.001 119.914 -0.103 0.000 2.530 131 V HA 0.256 4.383 4.120 0.012 0.000 0.282 131 V C 0.741 176.791 176.094 -0.073 0.000 1.048 131 V CA 0.183 62.441 62.300 -0.069 0.000 0.997 131 V CB 0.863 32.657 31.823 -0.048 0.000 0.987 131 V HN 0.650 nan 8.190 nan 0.000 0.477 132 L N 5.311 126.500 121.223 -0.057 0.000 3.717 132 L HA -0.237 4.110 4.340 0.012 0.000 0.414 132 L C 1.897 178.744 176.870 -0.039 0.000 1.228 132 L CA 1.397 56.204 54.840 -0.055 0.000 0.918 132 L CB -1.273 40.745 42.059 -0.068 0.000 1.865 132 L HN 1.007 nan 8.230 nan 0.000 0.922 133 S N -1.788 113.889 115.700 -0.039 0.000 2.442 133 S HA -0.141 4.336 4.470 0.012 0.000 0.236 133 S C 1.394 176.005 174.600 0.018 0.000 1.007 133 S CA 1.352 59.540 58.200 -0.021 0.000 0.965 133 S CB -0.212 62.971 63.200 -0.028 0.000 0.773 133 S HN 0.724 nan 8.310 nan 0.000 0.504 134 K N 0.502 120.913 120.400 0.018 0.000 2.440 134 K HA 0.277 4.604 4.320 0.012 0.000 0.206 134 K C 1.042 177.698 176.600 0.093 0.000 1.025 134 K CA 0.351 56.672 56.287 0.056 0.000 1.135 134 K CB 0.631 33.159 32.500 0.048 0.000 0.856 134 K HN 0.463 nan 8.250 nan 0.000 0.502 135 G N 1.103 109.914 108.800 0.018 0.000 3.528 135 G HA2 0.189 4.156 3.960 0.012 0.000 0.266 135 G HA3 0.189 4.156 3.960 0.012 0.000 0.266 135 G C -0.048 174.903 174.900 0.085 0.000 1.004 135 G CA -0.068 44.993 45.100 -0.065 0.000 0.853 135 G HN 0.097 nan 8.290 nan 0.000 0.501 136 V N -3.126 116.849 119.914 0.101 0.000 3.049 136 V HA 0.793 4.920 4.120 0.012 0.000 0.309 136 V C -0.775 175.413 176.094 0.157 0.000 1.148 136 V CA -0.782 61.607 62.300 0.148 0.000 0.990 136 V CB 1.622 33.589 31.823 0.241 0.000 1.039 136 V HN -0.106 nan 8.190 nan 0.000 0.430 137 T N 3.045 117.702 114.554 0.172 0.000 2.744 137 T HA 0.370 4.727 4.350 0.012 0.000 0.291 137 T C -0.362 174.579 174.700 0.401 0.000 0.957 137 T CA 0.043 62.295 62.100 0.254 0.000 1.002 137 T CB -0.168 68.871 68.868 0.285 0.000 0.919 137 T HN 0.925 nan 8.240 nan 0.000 0.468 138 H N 3.539 122.782 119.070 0.289 0.000 2.690 138 H HA 0.334 4.897 4.556 0.012 0.000 0.314 138 H C -1.292 174.254 175.328 0.363 0.000 1.069 138 H CA -0.506 55.745 56.048 0.340 0.000 1.436 138 H CB 0.323 30.251 29.762 0.277 0.000 1.462 138 H HN 0.467 nan 8.280 nan 0.000 0.511 139 F N 7.532 127.445 119.950 -0.062 0.000 2.496 139 F HA 0.097 4.631 4.527 0.012 0.000 0.341 139 F C -0.144 175.508 175.800 -0.247 0.000 1.134 139 F CA -0.864 57.045 58.000 -0.152 0.000 0.968 139 F CB 0.536 39.526 39.000 -0.017 0.000 1.205 139 F HN 0.628 nan 8.300 nan 0.000 0.436 140 Y N 2.064 121.930 120.300 -0.724 0.000 2.395 140 Y HA 0.291 4.848 4.550 0.012 0.000 0.293 140 Y C 0.194 175.936 175.900 -0.265 0.000 1.123 140 Y CA 0.194 58.043 58.100 -0.419 0.000 1.227 140 Y CB -0.501 37.747 38.460 -0.353 0.000 1.012 140 Y HN 0.376 nan 8.280 nan 0.000 0.552 141 E N 3.545 123.179 120.200 -0.944 0.000 2.338 141 E HA 0.179 4.536 4.350 0.012 0.000 0.272 141 E C -2.455 174.097 176.600 -0.081 0.000 1.029 141 E CA -2.440 53.654 56.400 -0.511 0.000 0.872 141 E CB 0.272 29.617 29.700 -0.591 0.000 1.015 141 E HN 0.146 nan 8.360 nan 0.000 0.417 142 P HA -0.038 nan 4.420 nan 0.000 0.264 142 P C -0.833 176.518 177.300 0.085 0.000 1.193 142 P CA 0.585 63.696 63.100 0.019 0.000 0.763 142 P CB 0.398 32.091 31.700 -0.012 0.000 0.810 143 L N 2.810 124.084 121.223 0.085 0.000 2.334 143 L HA 0.392 4.739 4.340 0.012 0.000 0.276 143 L C 0.555 177.467 176.870 0.071 0.000 1.014 143 L CA -0.721 54.166 54.840 0.079 0.000 0.815 143 L CB 1.581 43.660 42.059 0.034 0.000 1.268 143 L HN 0.243 nan 8.230 nan 0.000 0.428 144 D N 1.836 122.289 120.400 0.088 0.000 2.456 144 D HA 0.284 4.931 4.640 0.012 0.000 0.219 144 D C 0.698 177.027 176.300 0.048 0.000 1.126 144 D CA -0.154 53.899 54.000 0.089 0.000 0.890 144 D CB 1.857 42.758 40.800 0.168 0.000 1.025 144 D HN 0.608 nan 8.370 nan 0.000 0.511 145 A N 4.035 126.882 122.820 0.045 0.000 1.933 145 A HA -0.183 4.144 4.320 0.012 0.000 0.218 145 A C 1.857 179.478 177.584 0.063 0.000 1.175 145 A CA 1.295 53.360 52.037 0.047 0.000 0.628 145 A CB -0.201 18.825 19.000 0.044 0.000 0.814 145 A HN 0.545 nan 8.150 nan 0.000 0.444 146 E N -0.561 119.671 120.200 0.054 0.000 2.110 146 E HA -0.150 4.207 4.350 0.012 0.000 0.193 146 E C 2.164 178.818 176.600 0.090 0.000 0.988 146 E CA 1.244 57.686 56.400 0.070 0.000 0.804 146 E CB -0.220 29.505 29.700 0.041 0.000 0.745 146 E HN 0.627 nan 8.360 nan 0.000 0.458 147 R N 0.265 120.796 120.500 0.052 0.000 2.081 147 R HA -0.109 4.238 4.340 0.012 0.000 0.235 147 R C 2.120 178.424 176.300 0.007 0.000 1.131 147 R CA 1.514 57.623 56.100 0.014 0.000 0.960 147 R CB -0.122 30.149 30.300 -0.049 0.000 0.856 147 R HN 0.198 nan 8.270 nan 0.000 0.436 148 M N -0.552 119.057 119.600 0.014 0.000 2.108 148 M HA -0.225 4.263 4.480 0.012 0.000 0.261 148 M C 2.430 178.747 176.300 0.028 0.000 1.066 148 M CA 1.739 57.044 55.300 0.009 0.000 1.107 148 M CB -0.715 31.889 32.600 0.006 0.000 1.356 148 M HN 0.332 nan 8.290 nan 0.000 0.406 149 H N 1.022 120.090 119.070 -0.003 0.000 2.267 149 H HA -0.143 4.420 4.556 0.012 0.000 0.297 149 H C 2.149 177.481 175.328 0.006 0.000 1.080 149 H CA 2.029 58.081 56.048 0.006 0.000 1.278 149 H CB -0.009 29.759 29.762 0.010 0.000 1.365 149 H HN 0.323 nan 8.280 nan 0.000 0.489 150 R N 0.088 120.595 120.500 0.011 0.000 2.091 150 R HA -0.093 4.255 4.340 0.012 0.000 0.238 150 R C 2.575 178.831 176.300 -0.073 0.000 1.136 150 R CA 1.080 57.158 56.100 -0.036 0.000 0.959 150 R CB -0.344 29.976 30.300 0.034 0.000 0.856 150 R HN 0.328 nan 8.270 nan 0.000 0.437 151 A N 0.990 123.783 122.820 -0.046 0.000 2.067 151 A HA -0.027 4.300 4.320 0.012 0.000 0.219 151 A C 2.215 179.763 177.584 -0.059 0.000 1.158 151 A CA 1.487 53.506 52.037 -0.030 0.000 0.661 151 A CB -0.317 18.684 19.000 0.001 0.000 0.801 151 A HN 0.396 nan 8.150 nan 0.000 0.452 152 A N -1.263 121.491 122.820 -0.110 0.000 2.072 152 A HA -0.006 4.322 4.320 0.012 0.000 0.216 152 A C 1.903 179.415 177.584 -0.121 0.000 1.156 152 A CA 0.933 52.896 52.037 -0.123 0.000 0.701 152 A CB -0.224 18.695 19.000 -0.136 0.000 0.816 152 A HN 0.427 nan 8.150 nan 0.000 0.458 153 Q N -0.199 119.512 119.800 -0.150 0.000 2.291 153 Q HA -0.149 4.199 4.340 0.012 0.000 0.205 153 Q C 2.220 178.188 176.000 -0.052 0.000 0.970 153 Q CA 1.508 57.244 55.803 -0.112 0.000 0.876 153 Q CB -1.240 27.424 28.738 -0.124 0.000 0.935 153 Q HN 0.946 nan 8.270 nan 0.000 0.455 154 C N -1.467 117.805 119.300 -0.047 0.000 2.449 154 C HA 0.082 4.549 4.460 0.012 0.000 0.283 154 C C 2.291 177.261 174.990 -0.034 0.000 1.453 154 C CA -0.196 58.802 59.018 -0.034 0.000 1.779 154 C CB -1.422 26.297 27.740 -0.034 0.000 1.779 154 C HN 0.327 nan 8.230 nan 0.000 0.546 155 L N 0.340 121.552 121.223 -0.019 0.000 2.395 155 L HA 0.154 4.501 4.340 0.012 0.000 0.218 155 L C 1.356 178.286 176.870 0.099 0.000 1.130 155 L CA 0.150 55.018 54.840 0.046 0.000 0.826 155 L CB -0.473 41.626 42.059 0.068 0.000 0.941 155 L HN 0.346 nan 8.230 nan 0.000 0.451 156 L N 0.306 121.560 121.223 0.051 0.000 2.529 156 L HA 0.145 4.492 4.340 0.012 0.000 0.287 156 L C 1.206 178.118 176.870 0.070 0.000 1.241 156 L CA 0.813 55.690 54.840 0.062 0.000 0.857 156 L CB -0.398 41.686 42.059 0.042 0.000 1.113 156 L HN 0.324 nan 8.230 nan 0.000 0.504 157 G N 2.376 111.224 108.800 0.081 0.000 2.642 157 G HA2 -0.194 3.773 3.960 0.012 0.000 0.231 157 G HA3 -0.194 3.773 3.960 0.012 0.000 0.231 157 G C -0.430 174.550 174.900 0.134 0.000 1.338 157 G CA -0.744 44.409 45.100 0.088 0.000 0.883 157 G HN 0.595 nan 8.290 nan 0.000 0.570 158 E N 1.625 121.921 120.200 0.160 0.000 2.366 158 E HA 0.298 4.655 4.350 0.012 0.000 0.266 158 E C 0.286 177.030 176.600 0.240 0.000 1.015 158 E CA 0.247 56.810 56.400 0.272 0.000 0.906 158 E CB 0.553 30.437 29.700 0.306 0.000 0.979 158 E HN 0.448 nan 8.360 nan 0.000 0.443 159 N N 1.847 120.555 118.700 0.013 0.000 2.591 159 N HA 0.069 4.816 4.740 0.012 0.000 0.263 159 N C -1.532 173.161 175.510 -1.362 0.000 1.308 159 N CA -0.626 51.978 53.050 -0.743 0.000 0.837 159 N CB 1.865 39.819 38.487 -0.888 0.000 1.548 159 N HN 0.315 nan 8.380 nan 0.000 0.493 160 D N 0.992 120.244 120.400 -1.913 0.000 2.339 160 D HA 0.200 4.847 4.640 0.012 0.000 0.241 160 D C -0.262 175.481 176.300 -0.929 0.000 1.183 160 D CA -0.105 52.933 54.000 -1.603 0.000 0.859 160 D CB 0.023 40.017 40.800 -1.344 0.000 1.067 160 D HN 0.325 nan 8.370 nan 0.000 0.484 161 F N 2.307 122.055 119.950 -0.336 0.000 2.713 161 F HA 0.095 4.629 4.527 0.012 0.000 0.294 161 F C 2.221 177.976 175.800 -0.074 0.000 1.152 161 F CA -0.225 57.724 58.000 -0.085 0.000 1.385 161 F CB 0.117 39.117 39.000 0.000 0.000 0.981 161 F HN 0.294 nan 8.300 nan 0.000 0.514 162 T N -0.970 113.527 114.554 -0.096 0.000 2.685 162 T HA -0.242 4.115 4.350 0.012 0.000 0.268 162 T C 2.218 176.827 174.700 -0.152 0.000 1.034 162 T CA 2.114 64.160 62.100 -0.091 0.000 1.149 162 T CB -0.235 68.558 68.868 -0.125 0.000 0.860 162 T HN 0.235 nan 8.240 nan 0.000 0.449 163 S N 0.292 115.794 115.700 -0.330 0.000 2.507 163 S HA 0.059 4.536 4.470 0.012 0.000 0.235 163 S C 0.790 174.924 174.600 -0.778 0.000 0.988 163 S CA 0.606 58.444 58.200 -0.603 0.000 0.944 163 S CB -0.239 62.425 63.200 -0.892 0.000 0.762 163 S HN 0.470 nan 8.310 nan 0.000 0.526 164 F N 0.861 120.805 119.950 -0.009 0.000 2.698 164 F HA 0.384 4.918 4.527 0.012 0.000 0.304 164 F C 0.695 176.514 175.800 0.032 0.000 1.108 164 F CA -0.602 57.406 58.000 0.014 0.000 1.263 164 F CB 0.243 39.287 39.000 0.074 0.000 1.013 164 F HN -0.110 nan 8.300 nan 0.000 0.532 165 R N 1.388 121.956 120.500 0.113 0.000 2.393 165 R HA 0.743 5.090 4.340 0.012 0.000 0.310 165 R C -0.056 176.292 176.300 0.080 0.000 0.968 165 R CA -0.521 55.643 56.100 0.107 0.000 0.867 165 R CB 1.051 31.404 30.300 0.089 0.000 1.124 165 R HN 0.130 nan 8.270 nan 0.000 0.450 166 A N 2.996 125.876 122.820 0.100 0.000 2.425 166 A HA 0.105 4.432 4.320 0.012 0.000 0.242 166 A C 1.475 179.105 177.584 0.077 0.000 1.077 166 A CA -0.032 52.065 52.037 0.100 0.000 0.781 166 A CB 0.444 19.513 19.000 0.114 0.000 1.020 166 A HN 0.836 nan 8.150 nan 0.000 0.494 167 V N -0.470 119.478 119.914 0.057 0.000 2.568 167 V HA -0.238 3.889 4.120 0.012 0.000 0.253 167 V C 1.881 177.983 176.094 0.013 0.000 1.072 167 V CA 2.482 64.801 62.300 0.031 0.000 1.084 167 V CB -1.220 30.619 31.823 0.027 0.000 0.676 167 V HN 0.913 nan 8.190 nan 0.000 0.469 168 Q N -0.474 119.326 119.800 -0.001 0.000 2.488 168 Q HA 0.093 4.440 4.340 0.012 0.000 0.211 168 Q C 1.145 177.079 176.000 -0.110 0.000 0.967 168 Q CA 0.564 56.321 55.803 -0.077 0.000 0.926 168 Q CB -0.370 28.265 28.738 -0.171 0.000 0.992 168 Q HN 0.812 nan 8.270 nan 0.000 0.506 169 C N 1.032 120.312 119.300 -0.033 0.000 2.648 169 C HA 0.070 4.537 4.460 0.012 0.000 0.415 169 C C 1.082 176.070 174.990 -0.003 0.000 1.366 169 C CA -0.024 58.990 59.018 -0.006 0.000 1.756 169 C CB 0.033 27.819 27.740 0.077 0.000 2.549 169 C HN 0.555 nan 8.230 nan 0.000 0.597 170 Q N 2.710 122.505 119.800 -0.009 0.000 2.247 170 Q HA 0.090 4.437 4.340 0.012 0.000 0.204 170 Q C 1.006 177.023 176.000 0.029 0.000 0.872 170 Q CA -0.100 55.706 55.803 0.006 0.000 0.951 170 Q CB 0.359 29.095 28.738 -0.004 0.000 1.099 170 Q HN 0.934 nan 8.270 nan 0.000 0.501 171 S N 0.364 116.090 115.700 0.044 0.000 2.573 171 S HA 0.161 4.638 4.470 0.012 0.000 0.277 171 S C 0.287 174.924 174.600 0.061 0.000 1.346 171 S CA -0.742 57.493 58.200 0.059 0.000 1.034 171 S CB 1.220 64.465 63.200 0.075 0.000 0.879 171 S HN 0.227 nan 8.310 nan 0.000 0.528 172 R N 1.318 121.855 120.500 0.062 0.000 2.995 172 R HA 0.239 4.586 4.340 0.012 0.000 0.287 172 R C 0.353 176.710 176.300 0.094 0.000 1.168 172 R CA 0.919 57.058 56.100 0.064 0.000 1.183 172 R CB -0.981 29.350 30.300 0.052 0.000 1.157 172 R HN 0.963 nan 8.270 nan 0.000 0.577 173 T N 1.181 115.807 114.554 0.120 0.000 0.872 173 T HA -0.106 4.251 4.350 0.012 0.000 0.740 173 T C -1.844 172.975 174.700 0.198 0.000 0.992 173 T CA 0.352 62.572 62.100 0.199 0.000 3.865 173 T CB 0.101 69.109 68.868 0.233 0.000 2.191 173 T HN 0.677 nan 8.240 nan 0.000 0.395 174 P HA 0.150 nan 4.420 nan 0.000 0.255 174 P C -0.179 177.201 177.300 0.134 0.000 1.248 174 P CA 0.060 63.239 63.100 0.131 0.000 0.807 174 P CB 0.062 31.787 31.700 0.041 0.000 1.150 175 W N 1.882 123.244 121.300 0.102 0.000 2.304 175 W HA 0.281 4.948 4.660 0.011 0.000 0.313 175 W C 0.980 177.583 176.519 0.139 0.000 1.323 175 W CA 0.235 57.647 57.345 0.111 0.000 1.223 175 W CB 0.514 29.999 29.460 0.042 0.000 1.237 175 W HN -0.164 nan 8.180 nan 0.000 0.535 176 R N 1.942 122.673 120.500 0.384 0.000 2.869 176 R HA 0.302 4.650 4.340 0.012 0.000 0.263 176 R C -1.194 175.250 176.300 0.240 0.000 1.066 176 R CA -1.461 54.761 56.100 0.204 0.000 0.960 176 R CB 1.450 31.720 30.300 -0.049 0.000 1.221 176 R HN 0.327 nan 8.270 nan 0.000 0.474 177 N N 0.409 119.145 118.700 0.059 0.000 2.518 177 N HA 0.193 4.940 4.740 0.012 0.000 0.254 177 N C -1.343 174.137 175.510 -0.049 0.000 0.979 177 N CA -0.333 52.754 53.050 0.062 0.000 0.930 177 N CB 1.194 39.702 38.487 0.035 0.000 1.152 177 N HN 0.246 nan 8.380 nan 0.000 0.505 178 V N 5.778 125.701 119.914 0.016 0.000 2.427 178 V HA 0.134 4.261 4.120 0.012 0.000 0.268 178 V C 1.551 177.632 176.094 -0.021 0.000 1.046 178 V CA 0.030 62.294 62.300 -0.061 0.000 0.970 178 V CB 0.721 32.552 31.823 0.014 0.000 1.001 178 V HN 0.766 nan 8.190 nan 0.000 0.476 179 M N 4.345 123.901 119.600 -0.072 0.000 2.248 179 M HA 0.140 4.627 4.480 0.012 0.000 0.265 179 M C 0.706 177.042 176.300 0.061 0.000 1.079 179 M CA 1.178 56.463 55.300 -0.025 0.000 1.150 179 M CB 0.080 32.642 32.600 -0.063 0.000 1.366 179 M HN 0.887 nan 8.290 nan 0.000 0.433 180 H N -1.998 117.098 119.070 0.043 0.000 3.014 180 H HA 0.670 5.233 4.556 0.011 0.000 0.337 180 H C -1.744 173.619 175.328 0.060 0.000 1.320 180 H CA -1.150 54.930 56.048 0.053 0.000 1.128 180 H CB 2.264 32.066 29.762 0.065 0.000 1.862 180 H HN 0.154 nan 8.280 nan 0.000 0.536 181 I N 1.990 122.744 120.570 0.308 0.000 2.685 181 I HA 0.295 4.472 4.170 0.012 0.000 0.289 181 I C -2.022 174.214 176.117 0.198 0.000 1.292 181 I CA -0.343 61.095 61.300 0.230 0.000 1.050 181 I CB 2.160 40.205 38.000 0.076 0.000 1.301 181 I HN 0.881 nan 8.210 nan 0.000 0.425 182 N N 5.597 124.444 118.700 0.244 0.000 2.242 182 N HA 0.764 5.511 4.740 0.012 0.000 0.292 182 N C -2.149 173.538 175.510 0.295 0.000 1.125 182 N CA -0.525 52.731 53.050 0.343 0.000 0.783 182 N CB 2.505 41.128 38.487 0.228 0.000 1.558 182 N HN 0.255 nan 8.380 nan 0.000 0.472 183 V N 1.589 121.739 119.914 0.395 0.000 2.483 183 V HA 0.600 4.727 4.120 0.012 0.000 0.297 183 V C -0.435 175.725 176.094 0.110 0.000 1.027 183 V CA -0.543 61.878 62.300 0.202 0.000 0.855 183 V CB 1.152 33.073 31.823 0.164 0.000 0.995 183 V HN 0.899 nan 8.190 nan 0.000 0.424 184 T N 1.749 116.362 114.554 0.098 0.000 2.900 184 T HA 0.705 5.062 4.350 0.012 0.000 0.295 184 T C -0.676 174.054 174.700 0.050 0.000 1.044 184 T CA -0.903 61.204 62.100 0.013 0.000 0.995 184 T CB 2.253 71.115 68.868 -0.010 0.000 1.072 184 T HN 0.662 nan 8.240 nan 0.000 0.473 185 R N 0.779 121.253 120.500 -0.044 0.000 2.428 185 R HA 0.505 4.852 4.340 0.012 0.000 0.294 185 R C -1.200 175.017 176.300 -0.138 0.000 1.000 185 R CA -0.569 55.543 56.100 0.019 0.000 0.960 185 R CB 0.517 30.825 30.300 0.013 0.000 1.076 185 R HN 0.858 nan 8.270 nan 0.000 0.475 186 H N 2.937 122.089 119.070 0.136 0.000 2.791 186 H HA 0.301 4.864 4.556 0.012 0.000 0.272 186 H C 0.737 176.195 175.328 0.216 0.000 1.188 186 H CA 0.400 56.540 56.048 0.154 0.000 1.436 186 H CB 1.583 31.436 29.762 0.152 0.000 1.467 186 H HN 1.063 nan 8.280 nan 0.000 0.500 187 G N 3.505 112.428 108.800 0.205 0.000 2.591 187 G HA2 -0.314 3.653 3.960 0.012 0.000 0.298 187 G HA3 -0.314 3.653 3.960 0.012 0.000 0.298 187 G C -1.186 173.783 174.900 0.115 0.000 1.195 187 G CA 0.114 45.317 45.100 0.172 0.000 0.989 187 G HN 0.574 nan 8.290 nan 0.000 0.551 188 P HA 0.210 nan 4.420 nan 0.000 0.249 188 P C -0.107 177.024 177.300 -0.281 0.000 1.229 188 P CA 0.611 63.606 63.100 -0.174 0.000 0.788 188 P CB 0.059 31.573 31.700 -0.311 0.000 1.072 189 Y N -0.479 119.913 120.300 0.153 0.000 2.376 189 Y HA 0.381 4.939 4.550 0.012 0.000 0.325 189 Y C 0.751 176.757 175.900 0.176 0.000 1.199 189 Y CA -0.854 57.358 58.100 0.186 0.000 1.206 189 Y CB 1.379 39.962 38.460 0.204 0.000 1.229 189 Y HN -0.383 nan 8.280 nan 0.000 0.480 190 V N 3.355 123.459 119.914 0.317 0.000 2.531 190 V HA 0.461 4.588 4.120 0.012 0.000 0.301 190 V C -0.871 175.383 176.094 0.267 0.000 1.034 190 V CA -0.894 61.553 62.300 0.245 0.000 0.865 190 V CB 1.727 33.637 31.823 0.146 0.000 0.995 190 V HN 0.500 nan 8.190 nan 0.000 0.424 191 V N 5.445 125.518 119.914 0.264 0.000 2.448 191 V HA 0.492 4.619 4.120 0.012 0.000 0.295 191 V C -0.246 175.969 176.094 0.201 0.000 1.025 191 V CA -0.635 61.799 62.300 0.223 0.000 0.859 191 V CB 2.044 33.971 31.823 0.173 0.000 0.988 191 V HN 0.604 nan 8.190 nan 0.000 0.431 192 V N 3.776 123.816 119.914 0.210 0.000 2.394 192 V HA 0.458 4.585 4.120 0.012 0.000 0.282 192 V C -0.409 175.798 176.094 0.188 0.000 1.031 192 V CA -0.371 62.030 62.300 0.169 0.000 0.881 192 V CB 1.747 33.633 31.823 0.105 0.000 0.982 192 V HN 0.890 nan 8.190 nan 0.000 0.451 193 D N 4.826 125.341 120.400 0.193 0.000 2.481 193 D HA 0.503 5.150 4.640 0.012 0.000 0.246 193 D C -1.076 175.407 176.300 0.306 0.000 1.109 193 D CA -0.219 53.923 54.000 0.238 0.000 0.845 193 D CB 1.715 42.639 40.800 0.206 0.000 1.160 193 D HN 0.539 nan 8.370 nan 0.000 0.534 194 I N 2.527 123.249 120.570 0.253 0.000 2.582 194 I HA 0.431 4.608 4.170 0.012 0.000 0.292 194 I C -1.546 174.621 176.117 0.084 0.000 1.066 194 I CA -0.752 60.650 61.300 0.169 0.000 1.053 194 I CB 1.757 39.838 38.000 0.134 0.000 1.241 194 I HN 0.160 nan 8.210 nan 0.000 0.421 195 K N 6.346 126.605 120.400 -0.235 0.000 2.397 195 K HA 0.865 5.192 4.320 0.012 0.000 0.253 195 K C -1.784 174.711 176.600 -0.174 0.000 0.932 195 K CA -0.474 55.680 56.287 -0.222 0.000 0.795 195 K CB 2.061 34.147 32.500 -0.691 0.000 1.159 195 K HN 0.735 nan 8.250 nan 0.000 0.424 196 A N 2.150 124.839 122.820 -0.218 0.000 2.569 196 A HA 0.303 4.630 4.320 0.012 0.000 0.290 196 A C 0.152 177.509 177.584 -0.378 0.000 1.136 196 A CA -0.760 50.981 52.037 -0.492 0.000 0.710 196 A CB 1.113 19.433 19.000 -1.134 0.000 1.303 196 A HN 0.904 nan 8.150 nan 0.000 0.413 197 N N 0.543 119.066 118.700 -0.295 0.000 2.120 197 N HA 0.190 4.937 4.740 0.012 0.000 0.188 197 N C 0.453 175.839 175.510 -0.206 0.000 1.024 197 N CA 1.857 54.796 53.050 -0.184 0.000 0.852 197 N CB -0.362 38.060 38.487 -0.108 0.000 1.003 197 N HN 1.525 nan 8.380 nan 0.000 0.424 198 A N -1.760 120.861 122.820 -0.332 0.000 2.601 198 A HA 0.646 4.973 4.320 0.012 0.000 0.291 198 A C -1.826 175.479 177.584 -0.465 0.000 1.075 198 A CA -0.895 50.996 52.037 -0.244 0.000 0.671 198 A CB 0.384 19.339 19.000 -0.075 0.000 1.277 198 A HN 0.055 nan 8.150 nan 0.000 0.417 199 F N 0.320 120.245 119.950 -0.042 0.000 2.522 199 F HA 0.588 5.121 4.527 0.011 0.000 0.324 199 F C 0.810 176.582 175.800 -0.047 0.000 1.077 199 F CA -0.537 57.404 58.000 -0.098 0.000 0.944 199 F CB 2.055 40.974 39.000 -0.136 0.000 1.175 199 F HN 0.611 nan 8.300 nan 0.000 0.468 200 V N -0.997 118.988 119.914 0.118 0.000 3.214 200 V HA 0.284 4.411 4.120 0.012 0.000 0.306 200 V C 0.391 176.569 176.094 0.141 0.000 1.078 200 V CA -0.776 61.599 62.300 0.124 0.000 1.077 200 V CB 0.728 32.620 31.823 0.116 0.000 1.121 200 V HN 0.826 nan 8.190 nan 0.000 0.468 201 H N 1.654 120.740 119.070 0.026 0.000 3.046 201 H HA 0.088 4.651 4.556 0.011 0.000 0.303 201 H C 0.756 176.092 175.328 0.015 0.000 1.002 201 H CA 1.575 57.602 56.048 -0.035 0.000 1.460 201 H CB -0.355 29.333 29.762 -0.123 0.000 1.493 201 H HN 1.043 nan 8.280 nan 0.000 0.559 202 H N 1.999 120.771 119.070 -0.496 0.000 3.080 202 H HA -0.246 4.317 4.556 0.011 0.000 0.254 202 H C 1.803 177.019 175.328 -0.187 0.000 1.179 202 H CA 0.558 56.389 56.048 -0.362 0.000 1.144 202 H CB -0.839 28.740 29.762 -0.306 0.000 1.261 202 H HN 0.667 nan 8.280 nan 0.000 0.333 203 M N 0.286 119.868 119.600 -0.029 0.000 2.080 203 M HA -0.147 4.340 4.480 0.012 0.000 0.260 203 M C 1.971 178.182 176.300 -0.149 0.000 1.068 203 M CA 2.153 57.444 55.300 -0.016 0.000 1.109 203 M CB 0.054 32.677 32.600 0.038 0.000 1.342 203 M HN 0.206 nan 8.290 nan 0.000 0.405 204 V N 0.536 120.251 119.914 -0.332 0.000 2.261 204 V HA -0.270 3.857 4.120 0.012 0.000 0.246 204 V C 2.296 178.185 176.094 -0.343 0.000 1.047 204 V CA 2.172 64.219 62.300 -0.422 0.000 1.015 204 V CB -0.874 30.534 31.823 -0.692 0.000 0.642 204 V HN 0.495 nan 8.190 nan 0.000 0.446 205 R N 0.298 120.609 120.500 -0.315 0.000 2.120 205 R HA -0.122 4.225 4.340 0.012 0.000 0.234 205 R C 2.207 178.377 176.300 -0.216 0.000 1.123 205 R CA 1.501 57.418 56.100 -0.305 0.000 0.975 205 R CB -0.381 29.754 30.300 -0.274 0.000 0.866 205 R HN 0.524 nan 8.270 nan 0.000 0.446 206 N N 0.613 119.249 118.700 -0.107 0.000 2.171 206 N HA -0.071 4.676 4.740 0.012 0.000 0.184 206 N C 1.776 177.304 175.510 0.031 0.000 1.021 206 N CA 1.100 54.173 53.050 0.037 0.000 0.854 206 N CB -0.052 38.538 38.487 0.172 0.000 0.994 206 N HN 0.188 nan 8.380 nan 0.000 0.426 207 I N 0.338 120.808 120.570 -0.167 0.000 2.226 207 I HA -0.204 3.973 4.170 0.012 0.000 0.245 207 I C 1.994 177.949 176.117 -0.270 0.000 1.100 207 I CA 0.722 61.781 61.300 -0.403 0.000 1.374 207 I CB -0.158 37.548 38.000 -0.490 0.000 1.057 207 I HN -0.093 nan 8.210 nan 0.000 0.413 208 V N 0.989 120.717 119.914 -0.311 0.000 2.407 208 V HA -0.224 3.903 4.120 0.012 0.000 0.248 208 V C 2.590 178.523 176.094 -0.268 0.000 1.055 208 V CA 2.135 64.215 62.300 -0.367 0.000 1.049 208 V CB -1.414 29.974 31.823 -0.724 0.000 0.662 208 V HN 0.586 nan 8.190 nan 0.000 0.455 209 G N -0.612 108.077 108.800 -0.185 0.000 2.440 209 G HA2 -0.259 3.708 3.960 0.012 0.000 0.218 209 G HA3 -0.259 3.708 3.960 0.012 0.000 0.218 209 G C 1.850 176.778 174.900 0.047 0.000 1.154 209 G CA 1.306 46.372 45.100 -0.057 0.000 0.767 209 G HN 0.523 nan 8.290 nan 0.000 0.552 210 S N 0.241 116.000 115.700 0.098 0.000 2.387 210 S HA 0.078 4.556 4.470 0.012 0.000 0.226 210 S C 2.283 177.009 174.600 0.210 0.000 1.026 210 S CA 0.449 58.807 58.200 0.262 0.000 0.972 210 S CB -0.167 63.133 63.200 0.167 0.000 0.814 210 S HN 0.305 nan 8.310 nan 0.000 0.477 211 L N 0.841 122.076 121.223 0.020 0.000 2.131 211 L HA -0.101 4.246 4.340 0.012 0.000 0.210 211 L C 2.415 179.239 176.870 -0.077 0.000 1.092 211 L CA 1.105 55.929 54.840 -0.027 0.000 0.759 211 L CB -0.477 41.524 42.059 -0.097 0.000 0.903 211 L HN 0.366 nan 8.230 nan 0.000 0.435 212 M N -1.151 118.345 119.600 -0.173 0.000 2.254 212 M HA -0.130 4.357 4.480 0.012 0.000 0.265 212 M C 2.164 178.364 176.300 -0.167 0.000 1.066 212 M CA 1.183 56.255 55.300 -0.381 0.000 1.123 212 M CB -0.234 31.826 32.600 -0.900 0.000 1.388 212 M HN 0.140 nan 8.290 nan 0.000 0.425 213 E N 0.202 120.407 120.200 0.009 0.000 2.085 213 E HA -0.146 4.211 4.350 0.012 0.000 0.194 213 E C 2.194 178.774 176.600 -0.033 0.000 0.994 213 E CA 1.264 57.687 56.400 0.038 0.000 0.801 213 E CB -0.600 29.122 29.700 0.036 0.000 0.743 213 E HN 0.327 nan 8.360 nan 0.000 0.453 214 V N 0.949 120.873 119.914 0.016 0.000 2.295 214 V HA -0.184 3.943 4.120 0.012 0.000 0.246 214 V C 2.403 178.414 176.094 -0.138 0.000 1.049 214 V CA 2.025 64.299 62.300 -0.044 0.000 1.024 214 V CB -1.019 30.833 31.823 0.049 0.000 0.648 214 V HN 0.349 nan 8.190 nan 0.000 0.447 215 G N -0.630 108.114 108.800 -0.092 0.000 2.443 215 G HA2 -0.113 3.854 3.960 0.012 0.000 0.219 215 G HA3 -0.113 3.854 3.960 0.012 0.000 0.219 215 G C 1.476 176.377 174.900 0.001 0.000 1.131 215 G CA 0.808 45.860 45.100 -0.080 0.000 0.775 215 G HN 0.628 nan 8.290 nan 0.000 0.547 216 A N -0.666 122.176 122.820 0.037 0.000 2.251 216 A HA 0.362 4.689 4.320 0.012 0.000 0.209 216 A C 0.999 178.684 177.584 0.169 0.000 1.187 216 A CA 0.806 52.924 52.037 0.134 0.000 0.823 216 A CB -0.362 18.748 19.000 0.183 0.000 0.846 216 A HN 0.514 nan 8.150 nan 0.000 0.486 217 H N -2.123 116.932 119.070 -0.025 0.000 3.022 217 H HA -0.162 4.401 4.556 0.012 0.000 0.258 217 H C 0.894 176.176 175.328 -0.077 0.000 1.212 217 H CA 1.129 57.151 56.048 -0.044 0.000 1.126 217 H CB -2.142 27.600 29.762 -0.033 0.000 1.267 217 H HN 0.757 nan 8.280 nan 0.000 0.345 218 N N -0.307 118.365 118.700 -0.047 0.000 2.424 218 N HA 0.006 4.753 4.740 0.012 0.000 0.178 218 N C 0.058 175.415 175.510 -0.255 0.000 1.060 218 N CA 0.351 53.331 53.050 -0.117 0.000 0.901 218 N CB 0.406 38.828 38.487 -0.107 0.000 0.979 218 N HN 0.227 nan 8.380 nan 0.000 0.451 219 Q N 0.192 119.802 119.800 -0.317 0.000 2.421 219 Q HA 0.380 4.727 4.340 0.012 0.000 0.280 219 Q C -2.671 173.179 176.000 -0.250 0.000 1.085 219 Q CA -1.837 53.669 55.803 -0.496 0.000 0.807 219 Q CB 2.246 30.349 28.738 -1.058 0.000 1.405 219 Q HN -0.006 nan 8.270 nan 0.000 0.419 220 P HA 0.028 nan 4.420 nan 0.000 0.272 220 P C 0.264 177.575 177.300 0.018 0.000 1.240 220 P CA 0.013 63.081 63.100 -0.053 0.000 0.791 220 P CB 1.169 32.863 31.700 -0.010 0.000 0.978 221 E N 0.812 121.013 120.200 0.001 0.000 2.204 221 E HA -0.151 4.206 4.350 0.012 0.000 0.195 221 E C 1.519 178.161 176.600 0.069 0.000 0.990 221 E CA 1.386 57.796 56.400 0.017 0.000 0.821 221 E CB -0.114 29.582 29.700 -0.007 0.000 0.750 221 E HN 0.481 nan 8.360 nan 0.000 0.477 222 S N -0.766 114.986 115.700 0.087 0.000 2.607 222 S HA -0.097 4.380 4.470 0.012 0.000 0.224 222 S C 1.407 176.112 174.600 0.174 0.000 0.969 222 S CA -0.033 58.227 58.200 0.100 0.000 0.927 222 S CB -0.394 62.855 63.200 0.082 0.000 0.772 222 S HN 0.469 nan 8.310 nan 0.000 0.533 223 W N 2.591 123.887 121.300 -0.006 0.000 2.363 223 W HA 0.046 4.713 4.660 0.012 0.000 0.296 223 W C 1.587 178.131 176.519 0.042 0.000 1.212 223 W CA 0.467 57.818 57.345 0.010 0.000 1.260 223 W CB -0.303 29.161 29.460 0.007 0.000 1.131 223 W HN 0.192 nan 8.180 nan 0.000 0.530 224 I N 0.652 121.293 120.570 0.120 0.000 2.208 224 I HA -0.272 3.905 4.170 0.012 0.000 0.245 224 I C 2.453 178.572 176.117 0.003 0.000 1.097 224 I CA 1.805 63.119 61.300 0.023 0.000 1.363 224 I CB -2.131 35.879 38.000 0.017 0.000 1.051 224 I HN 0.051 nan 8.210 nan 0.000 0.413 225 A N 0.529 123.351 122.820 0.003 0.000 1.930 225 A HA -0.184 4.143 4.320 0.012 0.000 0.217 225 A C 2.254 179.810 177.584 -0.047 0.000 1.175 225 A CA 1.372 53.397 52.037 -0.020 0.000 0.627 225 A CB -0.561 18.436 19.000 -0.005 0.000 0.815 225 A HN 0.493 nan 8.150 nan 0.000 0.443 226 E N -0.141 120.037 120.200 -0.037 0.000 2.072 226 E HA -0.131 4.226 4.350 0.012 0.000 0.191 226 E C 1.928 178.430 176.600 -0.164 0.000 0.985 226 E CA 1.107 57.474 56.400 -0.055 0.000 0.801 226 E CB -0.278 29.444 29.700 0.037 0.000 0.750 226 E HN 0.619 nan 8.360 nan 0.000 0.452 227 L N 0.542 121.579 121.223 -0.310 0.000 2.056 227 L HA -0.175 4.172 4.340 0.012 0.000 0.207 227 L C 2.541 179.201 176.870 -0.351 0.000 1.078 227 L CA 0.353 54.926 54.840 -0.445 0.000 0.749 227 L CB -0.316 41.317 42.059 -0.710 0.000 0.901 227 L HN 0.185 nan 8.230 nan 0.000 0.433 228 L N 0.456 121.573 121.223 -0.178 0.000 2.012 228 L HA -0.200 4.147 4.340 0.012 0.000 0.210 228 L C 2.562 179.305 176.870 -0.211 0.000 1.073 228 L CA 2.195 56.944 54.840 -0.151 0.000 0.748 228 L CB -0.679 41.327 42.059 -0.089 0.000 0.891 228 L HN 0.158 nan 8.230 nan 0.000 0.431 229 A N -1.033 121.692 122.820 -0.159 0.000 2.066 229 A HA 0.093 4.420 4.320 0.012 0.000 0.218 229 A C 2.344 179.851 177.584 -0.127 0.000 1.157 229 A CA 1.238 53.198 52.037 -0.129 0.000 0.670 229 A CB -0.899 18.052 19.000 -0.082 0.000 0.804 229 A HN 0.565 nan 8.150 nan 0.000 0.453 230 A N -0.604 122.124 122.820 -0.154 0.000 2.014 230 A HA 0.109 4.436 4.320 0.012 0.000 0.218 230 A C 1.156 178.657 177.584 -0.139 0.000 1.163 230 A CA 1.062 53.019 52.037 -0.135 0.000 0.652 230 A CB -0.356 18.552 19.000 -0.153 0.000 0.808 230 A HN 0.482 nan 8.150 nan 0.000 0.449 231 K N -0.145 120.144 120.400 -0.185 0.000 3.257 231 K HA -0.173 4.154 4.320 0.012 0.000 0.270 231 K C -1.010 175.504 176.600 -0.142 0.000 0.984 231 K CA 0.924 57.112 56.287 -0.166 0.000 0.739 231 K CB -1.257 31.174 32.500 -0.114 0.000 1.351 231 K HN 0.545 nan 8.250 nan 0.000 0.463 232 D N -0.036 120.255 120.400 -0.182 0.000 2.470 232 D HA 0.112 4.759 4.640 0.012 0.000 0.233 232 D C 0.415 176.602 176.300 -0.188 0.000 1.372 232 D CA -0.592 53.323 54.000 -0.142 0.000 0.994 232 D CB 0.932 41.672 40.800 -0.100 0.000 1.377 232 D HN 0.083 nan 8.370 nan 0.000 0.586 233 R N 1.797 122.197 120.500 -0.166 0.000 2.193 233 R HA -0.089 4.258 4.340 0.012 0.000 0.229 233 R C 1.383 177.613 176.300 -0.118 0.000 1.110 233 R CA 1.752 57.743 56.100 -0.182 0.000 0.988 233 R CB -0.316 29.917 30.300 -0.111 0.000 0.871 233 R HN 0.542 nan 8.270 nan 0.000 0.458 234 T N -1.730 112.781 114.554 -0.071 0.000 3.025 234 T HA -0.052 4.305 4.350 0.012 0.000 0.270 234 T C 1.952 176.642 174.700 -0.017 0.000 1.126 234 T CA 0.754 62.837 62.100 -0.029 0.000 1.105 234 T CB -0.173 68.687 68.868 -0.012 0.000 0.884 234 T HN 0.232 nan 8.240 nan 0.000 0.522 235 L N 0.329 121.518 121.223 -0.056 0.000 2.341 235 L HA 0.396 4.743 4.340 0.012 0.000 0.214 235 L C 1.877 178.757 176.870 0.017 0.000 1.115 235 L CA 0.014 54.849 54.840 -0.008 0.000 0.820 235 L CB -0.543 41.483 42.059 -0.055 0.000 0.944 235 L HN 0.333 nan 8.230 nan 0.000 0.452 236 A N 0.381 123.126 122.820 -0.125 0.000 2.272 236 A HA 0.657 4.984 4.320 0.012 0.000 0.275 236 A C 0.467 178.106 177.584 0.090 0.000 1.096 236 A CA -0.078 51.852 52.037 -0.178 0.000 0.822 236 A CB 0.327 19.118 19.000 -0.349 0.000 1.088 236 A HN 0.171 nan 8.150 nan 0.000 0.495 237 A N 0.012 122.965 122.820 0.221 0.000 2.429 237 A HA 0.535 4.862 4.320 0.012 0.000 0.242 237 A C 0.947 178.618 177.584 0.146 0.000 1.088 237 A CA 0.223 52.423 52.037 0.272 0.000 0.784 237 A CB -0.522 18.686 19.000 0.348 0.000 1.038 237 A HN 2.253 nan 8.150 nan 0.000 0.501 238 A N 0.597 123.497 122.820 0.133 0.000 2.466 238 A HA 0.457 4.784 4.320 0.012 0.000 0.238 238 A C 0.803 178.429 177.584 0.071 0.000 1.074 238 A CA 0.390 52.484 52.037 0.095 0.000 0.774 238 A CB -0.595 18.463 19.000 0.096 0.000 1.015 238 A HN 0.945 nan 8.150 nan 0.000 0.498 239 T N 2.186 116.765 114.554 0.042 0.000 2.902 239 T HA 0.383 4.740 4.350 0.012 0.000 0.301 239 T C 0.821 175.506 174.700 -0.025 0.000 1.012 239 T CA 0.633 62.722 62.100 -0.018 0.000 1.151 239 T CB 0.244 69.073 68.868 -0.066 0.000 0.946 239 T HN 1.070 nan 8.240 nan 0.000 0.542 240 A N 4.290 127.069 122.820 -0.067 0.000 2.406 240 A HA 0.273 4.600 4.320 0.012 0.000 0.243 240 A C 0.616 178.229 177.584 0.047 0.000 1.082 240 A CA -0.384 51.642 52.037 -0.018 0.000 0.786 240 A CB 0.136 19.020 19.000 -0.192 0.000 1.029 240 A HN 0.832 nan 8.150 nan 0.000 0.495 241 K N 0.510 121.011 120.400 0.168 0.000 2.380 241 K HA 0.216 4.543 4.320 0.012 0.000 0.267 241 K C 1.321 178.012 176.600 0.151 0.000 0.990 241 K CA 0.381 56.753 56.287 0.143 0.000 0.946 241 K CB 0.474 33.075 32.500 0.169 0.000 0.937 241 K HN 0.727 nan 8.250 nan 0.000 0.491 242 A N 2.803 125.645 122.820 0.037 0.000 1.969 242 A HA -0.171 4.156 4.320 0.012 0.000 0.218 242 A C 1.759 179.302 177.584 -0.068 0.000 1.169 242 A CA 1.432 53.455 52.037 -0.023 0.000 0.635 242 A CB -0.332 18.622 19.000 -0.076 0.000 0.810 242 A HN 0.840 nan 8.150 nan 0.000 0.445 243 E N -0.235 119.953 120.200 -0.020 0.000 2.130 243 E HA -0.119 4.238 4.350 0.012 0.000 0.196 243 E C 1.886 178.491 176.600 0.009 0.000 0.998 243 E CA 1.324 57.737 56.400 0.022 0.000 0.806 243 E CB -0.470 29.276 29.700 0.077 0.000 0.738 243 E HN 0.558 nan 8.360 nan 0.000 0.459 244 G N -0.392 108.286 108.800 -0.203 0.000 2.985 244 G HA2 0.067 4.034 3.960 0.012 0.000 0.209 244 G HA3 0.067 4.034 3.960 0.012 0.000 0.209 244 G C 0.063 174.697 174.900 -0.443 0.000 1.165 244 G CA -0.351 44.517 45.100 -0.386 0.000 0.776 244 G HN 0.075 nan 8.290 nan 0.000 0.541 245 L N 0.624 121.657 121.223 -0.316 0.000 2.307 245 L HA 0.657 5.004 4.340 0.012 0.000 0.282 245 L C -1.501 175.298 176.870 -0.118 0.000 1.051 245 L CA -1.527 53.280 54.840 -0.054 0.000 0.804 245 L CB 0.879 42.973 42.059 0.058 0.000 1.197 245 L HN 0.090 nan 8.230 nan 0.000 0.431 246 Y N 4.871 125.250 120.300 0.131 0.000 2.361 246 Y HA 0.454 5.010 4.550 0.011 0.000 0.337 246 Y C -0.536 175.401 175.900 0.061 0.000 0.965 246 Y CA -0.972 57.178 58.100 0.083 0.000 1.091 246 Y CB 1.765 40.222 38.460 -0.005 0.000 1.182 246 Y HN 0.480 nan 8.280 nan 0.000 0.450 247 L N 5.506 126.731 121.223 0.004 0.000 2.342 247 L HA 0.286 4.633 4.340 0.012 0.000 0.285 247 L C 0.497 177.232 176.870 -0.224 0.000 1.095 247 L CA 0.094 54.684 54.840 -0.416 0.000 0.843 247 L CB 0.292 42.127 42.059 -0.374 0.000 1.201 247 L HN 0.669 nan 8.230 nan 0.000 0.445 248 V N 2.434 122.224 119.914 -0.206 0.000 3.621 248 V HA 0.782 4.909 4.120 0.012 0.000 0.263 248 V C 0.592 176.656 176.094 -0.050 0.000 1.272 248 V CA 0.558 62.811 62.300 -0.080 0.000 1.080 248 V CB -0.447 31.357 31.823 -0.031 0.000 0.816 248 V HN 0.936 nan 8.190 nan 0.000 0.451 249 A N -0.535 122.234 122.820 -0.085 0.000 2.594 249 A HA 0.767 5.094 4.320 0.012 0.000 0.296 249 A C -1.336 176.224 177.584 -0.039 0.000 1.056 249 A CA -0.281 51.750 52.037 -0.009 0.000 0.693 249 A CB 1.843 20.861 19.000 0.030 0.000 1.278 249 A HN 0.539 nan 8.150 nan 0.000 0.408 250 V N 1.760 121.687 119.914 0.023 0.000 2.709 250 V HA 0.477 4.604 4.120 0.012 0.000 0.308 250 V C -1.186 174.852 176.094 -0.095 0.000 1.062 250 V CA -0.733 61.523 62.300 -0.072 0.000 0.901 250 V CB 2.089 33.885 31.823 -0.045 0.000 1.003 250 V HN 0.890 nan 8.190 nan 0.000 0.425 251 D N 2.810 123.089 120.400 -0.201 0.000 2.210 251 D HA 0.587 5.234 4.640 0.012 0.000 0.249 251 D C -0.992 175.118 176.300 -0.316 0.000 1.078 251 D CA 0.342 54.269 54.000 -0.122 0.000 0.875 251 D CB 1.215 41.980 40.800 -0.059 0.000 1.175 251 D HN 0.414 nan 8.370 nan 0.000 0.440 252 Y N 0.347 120.734 120.300 0.144 0.000 2.576 252 Y HA 0.381 4.941 4.550 0.016 0.000 0.346 252 Y C -1.915 174.118 175.900 0.223 0.000 1.018 252 Y CA -2.302 55.928 58.100 0.217 0.000 1.050 252 Y CB 1.031 39.683 38.460 0.320 0.000 1.280 252 Y HN 0.182 nan 8.280 nan 0.000 0.474 253 P HA 0.007 nan 4.420 nan 0.000 0.266 253 P C 0.129 177.549 177.300 0.200 0.000 1.193 253 P CA 0.266 63.514 63.100 0.247 0.000 0.770 253 P CB 0.804 32.616 31.700 0.187 0.000 0.836 254 D N 2.068 122.517 120.400 0.083 0.000 2.218 254 D HA -0.157 4.490 4.640 0.012 0.000 0.204 254 D C 1.811 178.100 176.300 -0.019 0.000 0.976 254 D CA 1.022 55.047 54.000 0.043 0.000 0.853 254 D CB -0.112 40.696 40.800 0.014 0.000 0.939 254 D HN 0.541 nan 8.370 nan 0.000 0.481 255 R N 0.142 120.571 120.500 -0.118 0.000 2.193 255 R HA -0.163 4.184 4.340 0.012 0.000 0.229 255 R C 1.532 177.692 176.300 -0.234 0.000 1.110 255 R CA 1.004 56.977 56.100 -0.213 0.000 0.988 255 R CB -0.791 29.323 30.300 -0.310 0.000 0.871 255 R HN 0.213 nan 8.270 nan 0.000 0.458 256 Y N 1.247 121.567 120.300 0.033 0.000 2.571 256 Y HA -0.013 4.542 4.550 0.008 0.000 0.294 256 Y C 0.342 176.182 175.900 -0.101 0.000 1.141 256 Y CA 0.605 58.688 58.100 -0.028 0.000 1.308 256 Y CB -0.373 38.095 38.460 0.013 0.000 1.002 256 Y HN 0.174 nan 8.280 nan 0.000 0.551 257 D N 0.332 120.755 120.400 0.037 0.000 2.701 257 D HA -0.215 4.432 4.640 0.012 0.000 0.235 257 D C -0.631 175.590 176.300 -0.132 0.000 1.155 257 D CA 0.360 54.334 54.000 -0.043 0.000 0.649 257 D CB -1.131 39.636 40.800 -0.056 0.000 1.050 257 D HN 0.233 nan 8.370 nan 0.000 0.425 258 L N -0.158 120.971 121.223 -0.157 0.000 2.417 258 L HA 0.404 4.751 4.340 0.012 0.000 0.268 258 L C -1.265 175.301 176.870 -0.507 0.000 1.158 258 L CA -1.758 52.839 54.840 -0.406 0.000 0.819 258 L CB 0.176 42.037 42.059 -0.330 0.000 1.112 258 L HN 0.010 nan 8.230 nan 0.000 0.458 259 P HA 0.070 nan 4.420 nan 0.000 0.268 259 P C -1.006 175.994 177.300 -0.499 0.000 1.208 259 P CA -0.018 62.612 63.100 -0.783 0.000 0.777 259 P CB 0.378 31.357 31.700 -1.201 0.000 0.875 260 K N 1.847 122.112 120.400 -0.225 0.000 3.029 260 K HA 0.249 4.576 4.320 0.012 0.000 0.169 260 K C -2.107 174.492 176.600 -0.002 0.000 1.090 260 K CA -1.133 55.122 56.287 -0.053 0.000 0.883 260 K CB 0.644 33.132 32.500 -0.019 0.000 1.080 260 K HN 0.488 nan 8.250 nan 0.000 0.613 261 P HA 0.245 nan 4.420 nan 0.000 0.274 261 P C -2.651 174.689 177.300 0.067 0.000 1.256 261 P CA -1.159 61.984 63.100 0.071 0.000 0.795 261 P CB -0.193 31.596 31.700 0.149 0.000 1.038 262 P HA 0.014 nan 4.420 nan 0.000 0.264 262 P C 1.208 178.519 177.300 0.018 0.000 1.183 262 P CA 0.236 63.351 63.100 0.025 0.000 0.763 262 P CB 0.105 31.813 31.700 0.014 0.000 0.807 263 M N 1.725 121.327 119.600 0.003 0.000 2.236 263 M HA 0.111 4.598 4.480 0.012 0.000 0.266 263 M C 1.169 177.428 176.300 -0.068 0.000 1.070 263 M CA 1.234 56.527 55.300 -0.012 0.000 1.137 263 M CB -1.132 31.468 32.600 -0.001 0.000 1.378 263 M HN 0.398 nan 8.290 nan 0.000 0.426 264 G N 2.185 110.926 108.800 -0.098 0.000 2.581 264 G HA2 -0.255 3.712 3.960 0.012 0.000 0.289 264 G HA3 -0.255 3.712 3.960 0.012 0.000 0.289 264 G C -2.637 172.103 174.900 -0.267 0.000 1.303 264 G CA -0.098 44.890 45.100 -0.187 0.000 0.931 264 G HN 0.474 nan 8.290 nan 0.000 0.555 265 P HA 0.513 nan 4.420 nan 0.000 0.281 265 P C 1.304 178.323 177.300 -0.469 0.000 1.249 265 P CA -0.071 62.711 63.100 -0.530 0.000 0.810 265 P CB 1.031 32.135 31.700 -0.994 0.000 1.008 266 L N -0.219 120.738 121.223 -0.443 0.000 6.328 266 L HA -0.366 3.981 4.340 0.012 0.000 0.053 266 L C 1.728 178.305 176.870 -0.488 0.000 2.032 266 L CA 1.199 55.663 54.840 -0.628 0.000 1.701 266 L CB -1.877 39.623 42.059 -0.933 0.000 2.706 266 L HN 0.275 nan 8.230 nan 0.000 1.012 267 F N 0.243 120.096 119.950 -0.162 0.000 2.699 267 F HA 0.181 4.715 4.527 0.011 0.000 0.298 267 F C 1.259 176.979 175.800 -0.134 0.000 1.154 267 F CA 0.085 58.010 58.000 -0.125 0.000 1.457 267 F CB -0.682 38.253 39.000 -0.108 0.000 1.106 267 F HN 0.050 nan 8.300 nan 0.000 0.585 268 L N 0.874 122.043 121.223 -0.091 0.000 2.499 268 L HA 0.188 4.535 4.340 0.012 0.000 0.273 268 L C 0.881 177.720 176.870 -0.051 0.000 1.195 268 L CA -0.558 54.208 54.840 -0.123 0.000 0.882 268 L CB 0.035 41.957 42.059 -0.229 0.000 1.133 268 L HN 0.106 nan 8.230 nan 0.000 0.483 269 A N 3.224 126.039 122.820 -0.009 0.000 2.366 269 A HA 0.201 4.528 4.320 0.012 0.000 0.249 269 A C 0.048 177.633 177.584 0.000 0.000 1.084 269 A CA -0.615 51.428 52.037 0.010 0.000 0.794 269 A CB 0.224 19.243 19.000 0.032 0.000 1.034 269 A HN 0.715 nan 8.150 nan 0.000 0.491 270 D N 0.000 120.403 120.400 0.005 0.000 6.856 270 D HA 0.000 4.647 4.640 0.012 0.000 0.175 270 D CA 0.000 54.005 54.000 0.008 0.000 0.868 270 D CB 0.000 40.807 40.800 0.013 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683