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 2nqp_1_B 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 0.000 177.289 177.300 -0.018 0.000 1.155 7 P CA 0.000 63.112 63.100 0.020 0.000 0.800 7 P CB 0.000 31.725 31.700 0.042 0.000 0.726 8 P HA 0.348 nan 4.420 nan 0.000 0.275 8 P C -0.982 176.144 177.300 -0.291 0.000 1.227 8 P CA -0.162 62.800 63.100 -0.230 0.000 0.781 8 P CB 0.894 32.399 31.700 -0.325 0.000 0.906 9 V N 3.089 122.801 119.914 -0.337 0.000 2.513 9 V HA 0.307 4.427 4.120 -0.000 0.000 0.299 9 V C -0.642 175.248 176.094 -0.339 0.000 1.035 9 V CA -0.615 61.569 62.300 -0.194 0.000 0.889 9 V CB 0.900 32.683 31.823 -0.068 0.000 0.988 9 V HN 0.437 nan 8.190 nan 0.000 0.440 10 Y N 2.460 122.755 120.300 -0.008 0.000 2.328 10 Y HA 0.556 5.106 4.550 -0.000 0.000 0.336 10 Y C 0.181 175.982 175.900 -0.166 0.000 0.960 10 Y CA -0.871 57.191 58.100 -0.062 0.000 1.134 10 Y CB 1.802 40.240 38.460 -0.038 0.000 1.166 10 Y HN 0.557 nan 8.280 nan 0.000 0.464 11 K N 4.539 124.921 120.400 -0.030 0.000 2.267 11 K HA 0.541 4.861 4.320 -0.000 0.000 0.282 11 K C -1.369 175.064 176.600 -0.279 0.000 1.078 11 K CA 0.138 56.349 56.287 -0.126 0.000 0.903 11 K CB 0.058 32.530 32.500 -0.046 0.000 1.111 11 K HN 0.665 nan 8.250 nan 0.000 0.475 12 I N 3.279 123.486 120.570 -0.606 0.000 2.493 12 I HA 0.480 4.649 4.170 -0.000 0.000 0.298 12 I C -0.440 175.369 176.117 -0.514 0.000 0.998 12 I CA -1.171 59.694 61.300 -0.726 0.000 1.137 12 I CB 2.136 39.354 38.000 -1.303 0.000 1.310 12 I HN 0.662 nan 8.210 nan 0.000 0.445 13 A N 7.434 130.085 122.820 -0.282 0.000 2.303 13 A HA 0.823 5.142 4.320 -0.000 0.000 0.320 13 A C -0.861 176.686 177.584 -0.062 0.000 1.192 13 A CA -0.452 51.519 52.037 -0.110 0.000 0.821 13 A CB 0.765 19.609 19.000 -0.259 0.000 1.188 13 A HN 0.670 nan 8.150 nan 0.000 0.492 14 L N 2.094 123.230 121.223 -0.144 0.000 2.346 14 L HA 0.652 4.992 4.340 -0.000 0.000 0.274 14 L C 0.687 177.036 176.870 -0.868 0.000 1.007 14 L CA -0.781 53.811 54.840 -0.414 0.000 0.818 14 L CB 2.340 44.316 42.059 -0.139 0.000 1.284 14 L HN 0.815 nan 8.230 nan 0.000 0.424 15 G N 4.114 111.939 108.800 -1.625 0.000 2.504 15 G HA2 0.478 4.438 3.960 -0.000 0.000 0.326 15 G HA3 0.478 4.438 3.960 -0.000 0.000 0.326 15 G C -0.284 174.252 174.900 -0.607 0.000 1.073 15 G CA -0.322 43.920 45.100 -1.430 0.000 1.030 15 G HN 0.209 nan 8.290 nan 0.000 0.448 16 I N 1.204 121.628 120.570 -0.244 0.000 2.532 16 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 16 I C 0.292 176.469 176.117 0.101 0.000 1.014 16 I CA -0.747 60.542 61.300 -0.018 0.000 1.340 16 I CB 1.586 39.673 38.000 0.144 0.000 1.422 16 I HN 0.559 nan 8.210 nan 0.000 0.528 17 E N 5.411 125.712 120.200 0.169 0.000 2.340 17 E HA 0.626 4.975 4.350 -0.000 0.000 0.273 17 E C -1.915 174.869 176.600 0.306 0.000 0.891 17 E CA -0.414 56.074 56.400 0.145 0.000 0.757 17 E CB 2.465 32.193 29.700 0.046 0.000 1.231 17 E HN 0.485 nan 8.360 nan 0.000 0.439 18 Y N 0.138 120.480 120.300 0.070 0.000 2.818 18 Y HA 0.489 5.039 4.550 -0.001 0.000 0.341 18 Y C -1.711 174.258 175.900 0.115 0.000 1.283 18 Y CA -1.337 56.814 58.100 0.085 0.000 1.075 18 Y CB 0.900 39.410 38.460 0.085 0.000 1.370 18 Y HN 0.360 nan 8.280 nan 0.000 0.448 19 D N 0.110 120.713 120.400 0.338 0.000 2.404 19 D HA 0.325 4.964 4.640 -0.000 0.000 0.267 19 D C 0.742 177.326 176.300 0.475 0.000 1.194 19 D CA -0.070 54.055 54.000 0.208 0.000 0.910 19 D CB 0.842 41.670 40.800 0.048 0.000 1.090 19 D HN 1.023 nan 8.370 nan 0.000 0.511 20 G N 1.514 110.720 108.800 0.676 0.000 2.740 20 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.208 20 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.208 20 G C 1.464 176.610 174.900 0.409 0.000 1.148 20 G CA 0.815 46.274 45.100 0.599 0.000 0.795 20 G HN 0.495 nan 8.290 nan 0.000 0.526 21 S N 0.226 116.149 115.700 0.372 0.000 2.402 21 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 21 S C 1.796 176.466 174.600 0.117 0.000 1.030 21 S CA 1.366 59.700 58.200 0.224 0.000 1.003 21 S CB -0.064 63.234 63.200 0.164 0.000 0.813 21 S HN 0.210 nan 8.310 nan 0.000 0.477 22 K N 0.214 120.640 120.400 0.044 0.000 2.440 22 K HA 0.435 4.755 4.320 -0.000 0.000 0.206 22 K C -1.219 175.162 176.600 -0.364 0.000 1.025 22 K CA -0.218 55.969 56.287 -0.166 0.000 1.135 22 K CB 0.239 32.553 32.500 -0.310 0.000 0.856 22 K HN 0.473 nan 8.250 nan 0.000 0.502 23 Y N -1.162 119.243 120.300 0.175 0.000 2.499 23 Y HA 0.228 4.778 4.550 -0.000 0.000 0.347 23 Y C -0.165 175.932 175.900 0.329 0.000 0.987 23 Y CA -1.184 57.024 58.100 0.180 0.000 1.044 23 Y CB 1.089 39.602 38.460 0.088 0.000 1.245 23 Y HN -0.033 nan 8.280 nan 0.000 0.461 24 Y N 1.800 122.206 120.300 0.177 0.000 2.706 24 Y HA 0.406 4.956 4.550 -0.001 0.000 0.362 24 Y C 1.057 177.031 175.900 0.123 0.000 1.107 24 Y CA -0.058 58.111 58.100 0.115 0.000 1.477 24 Y CB -0.389 38.116 38.460 0.075 0.000 1.326 24 Y HN 0.787 nan 8.280 nan 0.000 0.499 25 G N -0.780 108.201 108.800 0.301 0.000 2.526 25 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.250 25 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.250 25 G C 0.303 175.319 174.900 0.194 0.000 1.289 25 G CA -0.211 45.032 45.100 0.238 0.000 0.947 25 G HN 0.364 nan 8.290 nan 0.000 0.517 26 W N 0.742 122.038 121.300 -0.006 0.000 2.678 26 W HA 0.451 5.110 4.660 -0.000 0.000 0.282 26 W C 1.836 178.306 176.519 -0.081 0.000 1.137 26 W CA 2.218 59.497 57.345 -0.111 0.000 1.515 26 W CB -0.660 28.739 29.460 -0.103 0.000 1.101 26 W HN 1.487 nan 8.180 nan 0.000 0.564 27 Q N 3.386 123.357 119.800 0.284 0.000 2.687 27 Q HA -0.129 4.211 4.340 -0.000 0.000 0.341 27 Q C 0.295 176.291 176.000 -0.007 0.000 1.074 27 Q CA 0.812 56.717 55.803 0.169 0.000 1.115 27 Q CB -0.834 28.003 28.738 0.164 0.000 0.996 27 Q HN 0.336 nan 8.270 nan 0.000 0.397 28 R N 2.850 123.294 120.500 -0.094 0.000 2.473 28 R HA 0.016 4.355 4.340 -0.000 0.000 0.315 28 R C -0.792 175.472 176.300 -0.060 0.000 0.972 28 R CA 0.140 56.154 56.100 -0.143 0.000 1.047 28 R CB 0.445 30.646 30.300 -0.166 0.000 0.932 28 R HN 0.768 nan 8.270 nan 0.000 0.411 29 Q N 2.984 122.751 119.800 -0.055 0.000 2.322 29 Q HA 0.106 4.446 4.340 -0.000 0.000 0.265 29 Q C -0.118 175.858 176.000 -0.039 0.000 0.985 29 Q CA -0.375 55.416 55.803 -0.019 0.000 0.849 29 Q CB 1.631 30.379 28.738 0.018 0.000 1.274 29 Q HN 0.701 nan 8.270 nan 0.000 0.449 30 N N 0.930 119.615 118.700 -0.025 0.000 2.906 30 N HA 0.007 4.747 4.740 -0.000 0.000 0.282 30 N C 0.181 175.674 175.510 -0.028 0.000 1.293 30 N CA 0.120 53.152 53.050 -0.031 0.000 1.059 30 N CB 0.504 38.979 38.487 -0.020 0.000 1.388 30 N HN 0.579 nan 8.380 nan 0.000 0.533 31 E N -0.567 119.609 120.200 -0.040 0.000 2.768 31 E HA -0.027 4.322 4.350 -0.000 0.000 0.267 31 E C -0.229 176.320 176.600 -0.084 0.000 1.138 31 E CA 0.026 56.401 56.400 -0.042 0.000 1.914 31 E CB 0.768 30.460 29.700 -0.013 0.000 2.770 31 E HN 0.241 nan 8.360 nan 0.000 1.037 32 V N 0.972 120.818 119.914 -0.113 0.000 3.093 32 V HA 0.606 4.725 4.120 -0.000 0.000 0.320 32 V C -0.160 175.798 176.094 -0.226 0.000 1.093 32 V CA -1.079 61.068 62.300 -0.255 0.000 1.016 32 V CB 1.416 32.963 31.823 -0.460 0.000 1.096 32 V HN 0.278 nan 8.190 nan 0.000 0.452 33 R N 1.777 122.105 120.500 -0.287 0.000 2.491 33 R HA 0.608 4.948 4.340 -0.000 0.000 0.283 33 R C -0.236 176.077 176.300 0.020 0.000 1.072 33 R CA 0.187 56.222 56.100 -0.109 0.000 1.048 33 R CB 0.584 30.852 30.300 -0.054 0.000 0.983 33 R HN 0.993 nan 8.270 nan 0.000 0.450 34 S N 1.133 116.821 115.700 -0.020 0.000 2.549 34 S HA 0.207 4.677 4.470 -0.000 0.000 0.280 34 S C 0.844 175.134 174.600 -0.516 0.000 1.109 34 S CA -1.067 57.048 58.200 -0.141 0.000 0.905 34 S CB 1.915 65.000 63.200 -0.191 0.000 1.081 34 S HN 0.326 nan 8.310 nan 0.000 0.477 35 V N 1.979 121.428 119.914 -0.776 0.000 2.282 35 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 35 V C 2.929 178.274 176.094 -1.248 0.000 1.057 35 V CA 2.485 64.091 62.300 -1.156 0.000 1.032 35 V CB -1.036 30.147 31.823 -1.068 0.000 0.645 35 V HN 1.052 nan 8.190 nan 0.000 0.447 36 Q N -0.145 118.685 119.800 -1.616 0.000 2.096 36 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 36 Q C 2.330 177.846 176.000 -0.806 0.000 0.982 36 Q CA 2.371 57.224 55.803 -1.584 0.000 0.850 36 Q CB -0.104 27.738 28.738 -1.493 0.000 0.901 36 Q HN 0.808 nan 8.270 nan 0.000 0.422 37 E N -0.114 119.730 120.200 -0.593 0.000 2.017 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 37 E C 2.001 178.394 176.600 -0.344 0.000 0.997 37 E CA 1.113 57.287 56.400 -0.377 0.000 0.804 37 E CB 0.126 29.664 29.700 -0.269 0.000 0.757 37 E HN 0.125 nan 8.360 nan 0.000 0.448 38 K N 0.494 120.677 120.400 -0.361 0.000 2.103 38 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 38 K C 2.230 178.649 176.600 -0.302 0.000 1.048 38 K CA 0.764 56.884 56.287 -0.277 0.000 0.930 38 K CB -0.570 31.773 32.500 -0.262 0.000 0.716 38 K HN 0.226 nan 8.250 nan 0.000 0.444 39 L N 1.993 122.960 121.223 -0.425 0.000 2.093 39 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 39 L C 1.872 178.544 176.870 -0.329 0.000 1.085 39 L CA 1.745 56.361 54.840 -0.374 0.000 0.755 39 L CB -0.303 41.474 42.059 -0.470 0.000 0.904 39 L HN 0.162 nan 8.230 nan 0.000 0.435 40 E N -0.485 119.505 120.200 -0.350 0.000 2.072 40 E HA -0.259 4.091 4.350 -0.000 0.000 0.190 40 E C 2.038 178.504 176.600 -0.224 0.000 0.982 40 E CA 1.024 57.241 56.400 -0.305 0.000 0.803 40 E CB -0.102 29.420 29.700 -0.296 0.000 0.755 40 E HN 0.364 nan 8.360 nan 0.000 0.453 41 K N 1.790 122.073 120.400 -0.196 0.000 2.034 41 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 41 K C 1.956 178.485 176.600 -0.118 0.000 1.051 41 K CA 1.890 58.093 56.287 -0.140 0.000 0.931 41 K CB -0.505 31.919 32.500 -0.126 0.000 0.715 41 K HN 0.095 nan 8.250 nan 0.000 0.446 42 A N 0.874 123.618 122.820 -0.127 0.000 1.841 42 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 42 A C 2.341 179.880 177.584 -0.075 0.000 1.199 42 A CA 1.950 53.931 52.037 -0.094 0.000 0.621 42 A CB -1.075 17.869 19.000 -0.094 0.000 0.835 42 A HN 0.384 nan 8.150 nan 0.000 0.445 43 L N -0.165 120.988 121.223 -0.118 0.000 2.089 43 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 43 L C 2.894 179.757 176.870 -0.011 0.000 1.079 43 L CA 1.756 56.541 54.840 -0.092 0.000 0.758 43 L CB -0.446 41.362 42.059 -0.418 0.000 0.891 43 L HN 0.412 nan 8.230 nan 0.000 0.433 44 S N -0.813 114.842 115.700 -0.075 0.000 2.368 44 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 44 S C 1.828 176.425 174.600 -0.006 0.000 1.029 44 S CA 1.224 59.405 58.200 -0.031 0.000 0.988 44 S CB -0.183 62.979 63.200 -0.063 0.000 0.838 44 S HN 0.495 nan 8.310 nan 0.000 0.462 45 Q N 0.372 120.154 119.800 -0.030 0.000 2.181 45 Q HA -0.080 4.260 4.340 -0.000 0.000 0.205 45 Q C 2.205 178.182 176.000 -0.039 0.000 0.980 45 Q CA 1.266 57.048 55.803 -0.034 0.000 0.862 45 Q CB -0.361 28.350 28.738 -0.046 0.000 0.905 45 Q HN 0.354 nan 8.270 nan 0.000 0.429 46 V N 0.873 120.766 119.914 -0.036 0.000 2.255 46 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 46 V C 2.140 178.172 176.094 -0.103 0.000 1.038 46 V CA 1.813 64.040 62.300 -0.121 0.000 1.008 46 V CB -0.838 30.862 31.823 -0.206 0.000 0.645 46 V HN 0.399 nan 8.190 nan 0.000 0.449 47 A N -0.273 122.593 122.820 0.076 0.000 2.216 47 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 47 A C 1.290 178.926 177.584 0.087 0.000 1.160 47 A CA 1.112 53.256 52.037 0.178 0.000 0.725 47 A CB -0.938 18.313 19.000 0.418 0.000 0.784 47 A HN 0.790 nan 8.150 nan 0.000 0.472 48 N N -0.707 118.014 118.700 0.036 0.000 2.721 48 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 48 N C -0.262 175.270 175.510 0.036 0.000 1.072 48 N CA 1.402 54.463 53.050 0.018 0.000 0.710 48 N CB -1.077 37.413 38.487 0.005 0.000 0.993 48 N HN 0.897 nan 8.380 nan 0.000 0.547 49 E N -2.377 117.853 120.200 0.051 0.000 2.375 49 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 49 E C -3.136 173.484 176.600 0.032 0.000 0.972 49 E CA -2.215 54.215 56.400 0.049 0.000 0.782 49 E CB 1.361 31.109 29.700 0.080 0.000 1.229 49 E HN -0.086 nan 8.360 nan 0.000 0.439 50 P HA 0.049 nan 4.420 nan 0.000 0.261 50 P C -0.695 176.599 177.300 -0.011 0.000 1.183 50 P CA 0.277 63.369 63.100 -0.013 0.000 0.761 50 P CB 0.215 31.908 31.700 -0.011 0.000 0.785 51 I N 3.080 123.616 120.570 -0.057 0.000 2.530 51 I HA 0.348 4.518 4.170 -0.000 0.000 0.297 51 I C 0.224 176.239 176.117 -0.169 0.000 1.011 51 I CA -0.269 60.980 61.300 -0.086 0.000 1.107 51 I CB 2.021 39.928 38.000 -0.155 0.000 1.285 51 I HN 0.178 nan 8.210 nan 0.000 0.436 52 T N 5.069 119.507 114.554 -0.193 0.000 2.840 52 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 52 T C -0.111 174.281 174.700 -0.513 0.000 0.991 52 T CA -0.542 61.360 62.100 -0.329 0.000 0.964 52 T CB 1.986 70.671 68.868 -0.305 0.000 0.954 52 T HN 0.437 nan 8.240 nan 0.000 0.438 53 V N 0.502 120.092 119.914 -0.539 0.000 2.966 53 V HA 0.844 4.964 4.120 -0.000 0.000 0.317 53 V C -1.075 174.580 176.094 -0.732 0.000 1.070 53 V CA -1.079 60.905 62.300 -0.527 0.000 1.008 53 V CB 1.164 32.832 31.823 -0.259 0.000 1.070 53 V HN 0.767 nan 8.190 nan 0.000 0.457 54 F N 2.044 121.853 119.950 -0.234 0.000 2.499 54 F HA 0.612 5.139 4.527 -0.000 0.000 0.333 54 F C 0.567 176.302 175.800 -0.108 0.000 1.138 54 F CA -0.669 57.199 58.000 -0.219 0.000 0.945 54 F CB 1.462 40.156 39.000 -0.511 0.000 1.181 54 F HN 0.949 nan 8.300 nan 0.000 0.435 55 C N 1.041 120.398 119.300 0.095 0.000 2.398 55 C HA 0.786 5.246 4.460 -0.000 0.000 0.364 55 C C 1.529 176.465 174.990 -0.091 0.000 1.219 55 C CA -0.291 58.645 59.018 -0.137 0.000 2.312 55 C CB 0.777 28.078 27.740 -0.731 0.000 2.428 55 C HN 1.032 nan 8.230 nan 0.000 0.564 56 A N 1.993 124.775 122.820 -0.064 0.000 2.070 56 A HA 0.449 4.769 4.320 -0.000 0.000 0.220 56 A C 1.206 178.743 177.584 -0.079 0.000 1.159 56 A CA 1.229 53.267 52.037 0.002 0.000 0.656 56 A CB -0.758 18.308 19.000 0.109 0.000 0.800 56 A HN 2.162 nan 8.150 nan 0.000 0.453 57 G N -0.259 108.439 108.800 -0.171 0.000 2.378 57 G HA2 0.457 4.417 3.960 -0.000 0.000 0.306 57 G HA3 0.457 4.417 3.960 -0.000 0.000 0.306 57 G C -0.815 173.949 174.900 -0.227 0.000 1.413 57 G CA -1.056 43.966 45.100 -0.130 0.000 1.123 57 G HN 0.371 nan 8.290 nan 0.000 0.587 58 R N 1.159 121.561 120.500 -0.164 0.000 2.438 58 R HA 0.544 4.884 4.340 -0.000 0.000 0.287 58 R C 0.301 176.595 176.300 -0.010 0.000 1.077 58 R CA -0.413 55.604 56.100 -0.138 0.000 1.034 58 R CB 0.781 31.097 30.300 0.028 0.000 0.993 58 R HN 0.546 nan 8.270 nan 0.000 0.459 59 T N -1.291 113.307 114.554 0.073 0.000 2.895 59 T HA 0.219 4.568 4.350 -0.000 0.000 0.283 59 T C -0.024 174.762 174.700 0.144 0.000 1.014 59 T CA -1.050 61.122 62.100 0.121 0.000 1.037 59 T CB 1.648 70.623 68.868 0.179 0.000 1.006 59 T HN 0.378 nan 8.240 nan 0.000 0.468 60 D N 1.252 121.709 120.400 0.094 0.000 2.371 60 D HA 0.371 5.011 4.640 -0.000 0.000 0.242 60 D C 0.560 176.928 176.300 0.112 0.000 1.218 60 D CA -0.076 53.989 54.000 0.108 0.000 0.945 60 D CB 0.886 41.753 40.800 0.112 0.000 1.137 60 D HN 0.938 nan 8.370 nan 0.000 0.464 61 A N 0.166 123.054 122.820 0.113 0.000 2.561 61 A HA 0.396 4.716 4.320 -0.000 0.000 0.251 61 A C 1.259 178.868 177.584 0.043 0.000 1.062 61 A CA 0.929 53.026 52.037 0.100 0.000 0.761 61 A CB -0.350 18.674 19.000 0.039 0.000 0.986 61 A HN 0.742 nan 8.150 nan 0.000 0.510 62 G N 1.534 110.366 108.800 0.053 0.000 2.493 62 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.206 62 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.206 62 G C 0.327 175.070 174.900 -0.263 0.000 1.109 62 G CA -0.149 44.922 45.100 -0.048 0.000 0.689 62 G HN 1.452 nan 8.290 nan 0.000 0.516 63 V N 3.190 122.974 119.914 -0.218 0.000 2.673 63 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 63 V C 0.947 176.840 176.094 -0.336 0.000 1.046 63 V CA 0.475 62.558 62.300 -0.362 0.000 1.126 63 V CB 0.496 32.255 31.823 -0.108 0.000 0.934 63 V HN 0.559 nan 8.190 nan 0.000 0.487 64 H N 1.416 120.301 119.070 -0.310 0.000 2.530 64 H HA 0.795 5.351 4.556 -0.000 0.000 0.342 64 H C 0.469 175.444 175.328 -0.590 0.000 1.312 64 H CA -0.190 55.597 56.048 -0.435 0.000 1.376 64 H CB 1.237 30.652 29.762 -0.578 0.000 1.692 64 H HN 0.873 nan 8.280 nan 0.000 0.622 65 G N -1.167 107.137 108.800 -0.827 0.000 2.746 65 G HA2 0.419 4.379 3.960 -0.000 0.000 0.297 65 G HA3 0.419 4.379 3.960 -0.000 0.000 0.297 65 G C -0.027 174.627 174.900 -0.409 0.000 1.426 65 G CA -0.367 44.297 45.100 -0.726 0.000 0.989 65 G HN 0.748 nan 8.290 nan 0.000 0.520 66 T N -1.822 112.629 114.554 -0.171 0.000 3.080 66 T HA 0.299 4.648 4.350 -0.000 0.000 0.280 66 T C 1.361 176.048 174.700 -0.022 0.000 0.926 66 T CA 1.026 63.080 62.100 -0.076 0.000 0.883 66 T CB 0.908 69.739 68.868 -0.062 0.000 1.194 66 T HN 1.174 nan 8.240 nan 0.000 0.541 67 G N 0.812 109.589 108.800 -0.037 0.000 3.528 67 G HA2 0.317 4.276 3.960 -0.000 0.000 0.266 67 G HA3 0.317 4.276 3.960 -0.000 0.000 0.266 67 G C 0.198 175.126 174.900 0.046 0.000 1.004 67 G CA -0.359 44.762 45.100 0.035 0.000 0.853 67 G HN 0.449 nan 8.290 nan 0.000 0.501 68 Q N 1.104 120.899 119.800 -0.008 0.000 2.333 68 Q HA 0.316 4.656 4.340 -0.000 0.000 0.299 68 Q C -0.545 175.461 176.000 0.010 0.000 1.067 68 Q CA 0.655 56.440 55.803 -0.030 0.000 0.943 68 Q CB 0.947 29.684 28.738 -0.003 0.000 1.233 68 Q HN 0.041 nan 8.270 nan 0.000 0.401 69 V N 5.147 125.085 119.914 0.039 0.000 2.686 69 V HA 0.656 4.775 4.120 -0.000 0.000 0.306 69 V C -0.604 175.544 176.094 0.090 0.000 1.065 69 V CA -0.477 61.886 62.300 0.104 0.000 0.894 69 V CB 1.675 33.715 31.823 0.362 0.000 1.004 69 V HN 0.743 nan 8.190 nan 0.000 0.424 70 V N 1.180 121.135 119.914 0.068 0.000 3.126 70 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 70 V C -0.853 175.383 176.094 0.237 0.000 1.138 70 V CA -0.512 61.867 62.300 0.132 0.000 1.034 70 V CB 2.216 34.107 31.823 0.113 0.000 1.075 70 V HN 1.135 nan 8.190 nan 0.000 0.442 71 H N 0.833 120.034 119.070 0.218 0.000 3.016 71 H HA 0.834 5.389 4.556 -0.000 0.000 0.362 71 H C -1.859 173.656 175.328 0.312 0.000 1.233 71 H CA -0.682 55.488 56.048 0.205 0.000 1.124 71 H CB 2.276 32.148 29.762 0.183 0.000 1.850 71 H HN 1.013 nan 8.280 nan 0.000 0.549 72 F N -1.000 118.949 119.950 -0.002 0.000 2.779 72 F HA 0.647 5.174 4.527 -0.000 0.000 0.316 72 F C -1.703 174.126 175.800 0.050 0.000 1.164 72 F CA -1.172 56.786 58.000 -0.070 0.000 0.924 72 F CB 1.513 40.392 39.000 -0.201 0.000 1.348 72 F HN 0.544 nan 8.300 nan 0.000 0.467 73 E N 0.471 120.744 120.200 0.121 0.000 2.246 73 E HA 0.511 4.861 4.350 -0.000 0.000 0.266 73 E C -1.461 175.234 176.600 0.158 0.000 0.880 73 E CA -0.946 55.488 56.400 0.057 0.000 0.762 73 E CB 2.437 32.206 29.700 0.115 0.000 1.180 73 E HN 0.766 nan 8.360 nan 0.000 0.416 74 T N 0.167 114.821 114.554 0.167 0.000 2.893 74 T HA 0.225 4.575 4.350 -0.000 0.000 0.293 74 T C 0.938 175.830 174.700 0.321 0.000 1.027 74 T CA -0.418 61.843 62.100 0.268 0.000 0.988 74 T CB 1.448 70.542 68.868 0.377 0.000 1.043 74 T HN 0.508 nan 8.240 nan 0.000 0.461 75 T N 1.275 115.988 114.554 0.265 0.000 3.067 75 T HA 0.376 4.726 4.350 -0.000 0.000 0.261 75 T C 0.937 175.844 174.700 0.344 0.000 1.110 75 T CA 0.315 62.573 62.100 0.263 0.000 1.113 75 T CB -0.117 68.846 68.868 0.158 0.000 0.917 75 T HN 0.781 nan 8.240 nan 0.000 0.499 76 A N 1.382 124.381 122.820 0.298 0.000 2.331 76 A HA 0.677 4.997 4.320 -0.000 0.000 0.283 76 A C -0.372 177.296 177.584 0.140 0.000 1.142 76 A CA -0.753 51.412 52.037 0.214 0.000 0.812 76 A CB 0.260 19.365 19.000 0.176 0.000 1.074 76 A HN 0.534 nan 8.150 nan 0.000 0.497 77 L N 3.719 124.936 121.223 -0.011 0.000 2.262 77 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 77 L C -0.247 176.537 176.870 -0.143 0.000 1.035 77 L CA -0.191 54.510 54.840 -0.231 0.000 0.820 77 L CB 0.378 42.301 42.059 -0.227 0.000 1.204 77 L HN 0.653 nan 8.230 nan 0.000 0.424 78 R N 4.524 124.944 120.500 -0.134 0.000 2.637 78 R HA 0.423 4.763 4.340 -0.000 0.000 0.291 78 R C -0.552 175.594 176.300 -0.257 0.000 0.963 78 R CA -0.889 54.994 56.100 -0.361 0.000 0.901 78 R CB 1.774 31.476 30.300 -0.997 0.000 1.160 78 R HN 0.559 nan 8.270 nan 0.000 0.457 79 K N 1.330 121.596 120.400 -0.223 0.000 2.149 79 K HA 0.038 4.358 4.320 -0.000 0.000 0.245 79 K C -0.068 176.486 176.600 -0.077 0.000 1.024 79 K CA -0.108 56.117 56.287 -0.102 0.000 0.899 79 K CB 0.571 33.024 32.500 -0.077 0.000 1.038 79 K HN 0.277 nan 8.250 nan 0.000 0.496 80 D N 1.454 121.884 120.400 0.050 0.000 2.177 80 D HA -0.252 4.388 4.640 -0.000 0.000 0.189 80 D C 1.846 178.194 176.300 0.080 0.000 1.002 80 D CA 3.025 57.107 54.000 0.137 0.000 0.845 80 D CB -0.694 40.173 40.800 0.112 0.000 0.960 80 D HN 0.708 nan 8.370 nan 0.000 0.447 81 A N 0.715 123.543 122.820 0.012 0.000 1.997 81 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 81 A C 2.299 179.843 177.584 -0.066 0.000 1.172 81 A CA 2.889 54.921 52.037 -0.009 0.000 0.645 81 A CB -0.915 18.068 19.000 -0.028 0.000 0.813 81 A HN 0.296 nan 8.150 nan 0.000 0.454 82 A N -1.461 121.238 122.820 -0.202 0.000 1.940 82 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 82 A C 2.006 179.403 177.584 -0.311 0.000 1.176 82 A CA 1.402 53.216 52.037 -0.372 0.000 0.631 82 A CB -0.832 17.765 19.000 -0.671 0.000 0.814 82 A HN 0.812 nan 8.150 nan 0.000 0.446 83 W N 0.107 121.419 121.300 0.021 0.000 2.494 83 W HA -0.026 4.634 4.660 -0.000 0.000 0.286 83 W C 2.680 179.210 176.519 0.019 0.000 1.218 83 W CA 1.117 58.486 57.345 0.040 0.000 1.313 83 W CB -0.274 29.242 29.460 0.093 0.000 1.105 83 W HN 0.458 nan 8.180 nan 0.000 0.561 84 T N -0.879 113.814 114.554 0.231 0.000 3.000 84 T HA -0.037 4.313 4.350 -0.000 0.000 0.233 84 T C 1.756 176.500 174.700 0.073 0.000 1.036 84 T CA 0.720 62.903 62.100 0.139 0.000 1.333 84 T CB -0.945 68.004 68.868 0.135 0.000 1.048 84 T HN -0.021 nan 8.240 nan 0.000 0.425 85 L N 1.617 122.868 121.223 0.046 0.000 2.081 85 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 85 L C 3.016 179.884 176.870 -0.003 0.000 1.080 85 L CA 1.519 56.368 54.840 0.017 0.000 0.754 85 L CB -1.345 40.716 42.059 0.004 0.000 0.893 85 L HN 0.616 nan 8.230 nan 0.000 0.433 86 G N -0.047 108.742 108.800 -0.018 0.000 2.575 86 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 86 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 86 G C 1.543 176.429 174.900 -0.023 0.000 1.262 86 G CA 0.962 46.033 45.100 -0.048 0.000 0.807 86 G HN 0.137 nan 8.290 nan 0.000 0.567 87 V N 1.754 121.678 119.914 0.017 0.000 2.278 87 V HA -0.286 3.833 4.120 -0.000 0.000 0.251 87 V C 2.762 178.853 176.094 -0.006 0.000 1.062 87 V CA 2.217 64.529 62.300 0.020 0.000 1.038 87 V CB -0.703 31.161 31.823 0.069 0.000 0.646 87 V HN 0.329 nan 8.190 nan 0.000 0.447 88 N N 0.415 119.118 118.700 0.006 0.000 2.094 88 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 88 N C 1.784 177.289 175.510 -0.009 0.000 1.023 88 N CA 1.778 54.827 53.050 -0.001 0.000 0.857 88 N CB -0.617 37.877 38.487 0.011 0.000 1.013 88 N HN 0.538 nan 8.380 nan 0.000 0.426 89 A N 0.324 123.136 122.820 -0.012 0.000 2.125 89 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 89 A C 1.701 179.271 177.584 -0.024 0.000 1.156 89 A CA 1.132 53.158 52.037 -0.018 0.000 0.671 89 A CB -0.177 18.808 19.000 -0.024 0.000 0.794 89 A HN 0.299 nan 8.150 nan 0.000 0.459 90 N N -1.010 117.673 118.700 -0.030 0.000 2.250 90 N HA 0.210 4.950 4.740 -0.000 0.000 0.190 90 N C 0.129 175.614 175.510 -0.041 0.000 1.116 90 N CA 0.002 53.029 53.050 -0.037 0.000 0.881 90 N CB 0.378 38.838 38.487 -0.046 0.000 1.006 90 N HN 0.375 nan 8.380 nan 0.000 0.491 91 L N 1.801 123.002 121.223 -0.037 0.000 2.439 91 L HA 0.318 4.657 4.340 -0.000 0.000 0.261 91 L C -1.945 174.918 176.870 -0.013 0.000 1.153 91 L CA -1.462 53.354 54.840 -0.041 0.000 0.808 91 L CB 0.553 42.586 42.059 -0.044 0.000 1.126 91 L HN -0.206 nan 8.230 nan 0.000 0.460 92 P HA 0.073 nan 4.420 nan 0.000 0.274 92 P C 0.472 177.801 177.300 0.048 0.000 1.256 92 P CA -0.224 62.901 63.100 0.042 0.000 0.795 92 P CB 0.637 32.405 31.700 0.114 0.000 1.038 93 G N 0.871 109.699 108.800 0.046 0.000 2.432 93 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.219 93 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.219 93 G C 0.726 175.665 174.900 0.065 0.000 1.135 93 G CA 0.851 45.975 45.100 0.041 0.000 0.767 93 G HN 0.598 nan 8.290 nan 0.000 0.550 94 D N -0.028 120.439 120.400 0.112 0.000 2.277 94 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 94 D C 1.126 177.535 176.300 0.183 0.000 0.962 94 D CA 0.280 54.376 54.000 0.160 0.000 0.865 94 D CB -0.052 40.898 40.800 0.250 0.000 0.939 94 D HN 0.367 nan 8.370 nan 0.000 0.510 95 I N 0.245 120.896 120.570 0.135 0.000 2.498 95 I HA 0.632 4.802 4.170 -0.000 0.000 0.301 95 I C -0.226 175.925 176.117 0.056 0.000 0.984 95 I CA -1.134 60.218 61.300 0.086 0.000 1.204 95 I CB 1.846 39.806 38.000 -0.068 0.000 1.362 95 I HN 0.032 nan 8.210 nan 0.000 0.471 96 A N 4.048 126.908 122.820 0.065 0.000 2.594 96 A HA 0.660 4.979 4.320 -0.000 0.000 0.296 96 A C -1.320 176.274 177.584 0.017 0.000 1.061 96 A CA -0.520 51.537 52.037 0.033 0.000 0.689 96 A CB 1.294 20.316 19.000 0.037 0.000 1.280 96 A HN 0.338 nan 8.150 nan 0.000 0.406 97 V N 2.351 122.261 119.914 -0.007 0.000 2.509 97 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 97 V C 1.165 177.232 176.094 -0.045 0.000 1.047 97 V CA -0.208 62.063 62.300 -0.050 0.000 0.952 97 V CB 1.157 32.963 31.823 -0.028 0.000 0.988 97 V HN 0.990 nan 8.190 nan 0.000 0.469 98 R N 3.209 123.628 120.500 -0.134 0.000 2.225 98 R HA 0.216 4.555 4.340 -0.000 0.000 0.194 98 R C -0.153 176.220 176.300 0.123 0.000 0.957 98 R CA 0.559 56.649 56.100 -0.017 0.000 1.042 98 R CB 0.630 30.945 30.300 0.024 0.000 1.004 98 R HN 0.855 nan 8.270 nan 0.000 0.509 99 W N -1.998 119.337 121.300 0.059 0.000 3.319 99 W HA 0.419 5.079 4.660 -0.000 0.000 0.300 99 W C -2.062 174.488 176.519 0.051 0.000 1.244 99 W CA -0.997 56.378 57.345 0.051 0.000 1.193 99 W CB 0.317 29.796 29.460 0.031 0.000 1.359 99 W HN -0.320 nan 8.180 nan 0.000 0.568 100 V N 2.671 122.859 119.914 0.458 0.000 2.769 100 V HA 0.854 4.974 4.120 -0.000 0.000 0.312 100 V C -1.121 175.204 176.094 0.385 0.000 1.058 100 V CA -0.589 61.907 62.300 0.327 0.000 0.952 100 V CB 1.974 33.949 31.823 0.253 0.000 1.019 100 V HN 0.602 nan 8.190 nan 0.000 0.445 101 K N 3.089 123.626 120.400 0.228 0.000 2.610 101 K HA 0.334 4.653 4.320 -0.000 0.000 0.274 101 K C -0.695 175.869 176.600 -0.060 0.000 1.049 101 K CA 0.200 56.543 56.287 0.093 0.000 0.945 101 K CB 1.063 33.611 32.500 0.080 0.000 1.313 101 K HN 0.917 nan 8.250 nan 0.000 0.463 102 T N 1.214 115.725 114.554 -0.071 0.000 2.853 102 T HA 0.473 4.822 4.350 -0.000 0.000 0.298 102 T C 0.607 175.226 174.700 -0.135 0.000 0.978 102 T CA -0.165 61.868 62.100 -0.112 0.000 1.152 102 T CB 0.261 69.111 68.868 -0.030 0.000 0.914 102 T HN 0.547 nan 8.240 nan 0.000 0.539 103 V N 0.432 120.227 119.914 -0.198 0.000 3.046 103 V HA 0.783 4.903 4.120 -0.000 0.000 0.316 103 V C -2.739 173.313 176.094 -0.069 0.000 1.104 103 V CA -3.082 59.093 62.300 -0.208 0.000 1.006 103 V CB 1.083 32.563 31.823 -0.571 0.000 1.058 103 V HN 0.608 nan 8.190 nan 0.000 0.440 104 P HA 0.219 nan 4.420 nan 0.000 0.275 104 P C 0.061 177.414 177.300 0.089 0.000 1.270 104 P CA 0.023 63.177 63.100 0.090 0.000 0.791 104 P CB 0.462 32.264 31.700 0.171 0.000 1.089 105 D N -0.565 119.884 120.400 0.082 0.000 2.234 105 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 105 D C 0.913 177.273 176.300 0.100 0.000 0.962 105 D CA 0.844 54.885 54.000 0.069 0.000 0.855 105 D CB -0.349 40.480 40.800 0.050 0.000 0.951 105 D HN 0.345 nan 8.370 nan 0.000 0.500 106 D N -0.809 119.686 120.400 0.158 0.000 2.352 106 D HA -0.113 4.527 4.640 -0.000 0.000 0.232 106 D C 0.374 176.809 176.300 0.224 0.000 1.055 106 D CA -0.236 53.877 54.000 0.189 0.000 0.891 106 D CB -0.785 40.143 40.800 0.213 0.000 0.897 106 D HN 0.205 nan 8.370 nan 0.000 0.529 107 F N 1.349 121.270 119.950 -0.047 0.000 2.377 107 F HA 0.438 4.965 4.527 -0.000 0.000 0.328 107 F C -0.218 175.387 175.800 -0.325 0.000 1.094 107 F CA -0.626 57.165 58.000 -0.349 0.000 1.093 107 F CB 1.025 39.681 39.000 -0.573 0.000 1.214 107 F HN -0.035 nan 8.300 nan 0.000 0.518 108 H N 4.562 122.939 119.070 -1.155 0.000 3.298 108 H HA 0.280 4.836 4.556 -0.000 0.000 0.328 108 H C 0.273 175.212 175.328 -0.647 0.000 1.278 108 H CA -0.226 55.352 56.048 -0.783 0.000 1.609 108 H CB 1.196 30.784 29.762 -0.291 0.000 2.082 108 H HN 0.827 nan 8.280 nan 0.000 0.465 109 A N 4.809 127.550 122.820 -0.132 0.000 1.935 109 A HA -0.329 3.991 4.320 -0.000 0.000 0.224 109 A C 2.375 180.089 177.584 0.216 0.000 1.324 109 A CA 2.601 54.753 52.037 0.192 0.000 0.686 109 A CB -0.501 18.713 19.000 0.357 0.000 0.837 109 A HN 0.744 nan 8.150 nan 0.000 0.481 110 R N -2.071 118.531 120.500 0.170 0.000 2.051 110 R HA 0.006 4.346 4.340 -0.000 0.000 0.225 110 R C 1.945 178.112 176.300 -0.222 0.000 1.155 110 R CA 1.538 57.548 56.100 -0.150 0.000 0.945 110 R CB -0.418 29.599 30.300 -0.471 0.000 0.840 110 R HN 0.428 nan 8.270 nan 0.000 0.432 111 F N 0.836 120.674 119.950 -0.187 0.000 2.333 111 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 111 F C 2.362 178.065 175.800 -0.161 0.000 1.083 111 F CA 0.825 58.661 58.000 -0.273 0.000 1.395 111 F CB -0.399 38.288 39.000 -0.522 0.000 1.056 111 F HN 0.037 nan 8.300 nan 0.000 0.529 112 S N -0.567 115.129 115.700 -0.006 0.000 2.496 112 S HA 0.240 4.710 4.470 -0.000 0.000 0.224 112 S C 1.254 175.869 174.600 0.026 0.000 0.996 112 S CA 0.229 58.426 58.200 -0.006 0.000 0.927 112 S CB -0.477 62.543 63.200 -0.300 0.000 0.774 112 S HN 0.223 nan 8.310 nan 0.000 0.524 113 A N 2.237 124.986 122.820 -0.119 0.000 2.545 113 A HA 0.248 4.568 4.320 -0.000 0.000 0.253 113 A C 1.540 179.015 177.584 -0.182 0.000 1.074 113 A CA 0.524 52.317 52.037 -0.406 0.000 0.760 113 A CB -0.029 18.754 19.000 -0.361 0.000 1.005 113 A HN 0.401 nan 8.150 nan 0.000 0.506 114 T N -0.148 114.305 114.554 -0.169 0.000 3.054 114 T HA 0.477 4.826 4.350 -0.000 0.000 0.259 114 T C 0.469 175.136 174.700 -0.055 0.000 1.092 114 T CA 1.029 63.094 62.100 -0.059 0.000 1.121 114 T CB -0.168 68.694 68.868 -0.009 0.000 0.912 114 T HN 2.132 nan 8.240 nan 0.000 0.489 115 A N 0.369 123.142 122.820 -0.079 0.000 2.572 115 A HA 0.672 4.992 4.320 -0.000 0.000 0.303 115 A C -1.060 176.531 177.584 0.012 0.000 1.059 115 A CA -1.147 50.874 52.037 -0.026 0.000 0.788 115 A CB 0.942 19.936 19.000 -0.012 0.000 1.282 115 A HN 0.271 nan 8.150 nan 0.000 0.397 116 R N 0.418 120.997 120.500 0.132 0.000 2.553 116 R HA 0.848 5.188 4.340 -0.000 0.000 0.263 116 R C 0.304 176.776 176.300 0.286 0.000 1.066 116 R CA -0.378 55.837 56.100 0.192 0.000 1.135 116 R CB 0.726 31.210 30.300 0.306 0.000 1.148 116 R HN 0.770 nan 8.270 nan 0.000 0.558 117 R N 0.687 121.267 120.500 0.134 0.000 2.604 117 R HA 0.398 4.738 4.340 -0.000 0.000 0.281 117 R C -1.580 174.701 176.300 -0.033 0.000 1.020 117 R CA -0.511 55.673 56.100 0.140 0.000 0.899 117 R CB 0.940 31.299 30.300 0.099 0.000 1.205 117 R HN 0.541 nan 8.270 nan 0.000 0.450 118 Y N 1.418 121.675 120.300 -0.072 0.000 2.602 118 Y HA 0.595 5.145 4.550 -0.000 0.000 0.342 118 Y C -0.090 175.817 175.900 0.011 0.000 1.029 118 Y CA -0.855 57.196 58.100 -0.082 0.000 1.080 118 Y CB 2.295 40.620 38.460 -0.225 0.000 1.284 118 Y HN 0.335 nan 8.280 nan 0.000 0.485 119 R N 1.148 121.779 120.500 0.218 0.000 2.574 119 R HA 0.344 4.684 4.340 -0.000 0.000 0.288 119 R C -2.087 174.388 176.300 0.292 0.000 1.004 119 R CA -1.006 55.211 56.100 0.195 0.000 0.895 119 R CB 2.362 32.711 30.300 0.082 0.000 1.191 119 R HN 0.719 nan 8.270 nan 0.000 0.444 120 Y N 3.782 124.160 120.300 0.130 0.000 2.328 120 Y HA 0.369 4.919 4.550 -0.000 0.000 0.337 120 Y C -0.481 175.511 175.900 0.152 0.000 0.966 120 Y CA -0.946 57.238 58.100 0.139 0.000 1.136 120 Y CB 1.056 39.558 38.460 0.070 0.000 1.170 120 Y HN 0.390 nan 8.280 nan 0.000 0.470 121 I N 8.144 128.637 120.570 -0.129 0.000 2.312 121 I HA 0.270 4.439 4.170 -0.000 0.000 0.290 121 I C -0.420 175.729 176.117 0.053 0.000 1.008 121 I CA -0.500 60.805 61.300 0.008 0.000 1.226 121 I CB 0.708 38.717 38.000 0.015 0.000 1.371 121 I HN 0.559 nan 8.210 nan 0.000 0.468 122 I N 7.089 127.819 120.570 0.266 0.000 2.354 122 I HA 0.160 4.329 4.170 -0.000 0.000 0.286 122 I C -0.648 175.752 176.117 0.471 0.000 1.007 122 I CA -0.962 60.547 61.300 0.349 0.000 1.167 122 I CB 1.231 39.427 38.000 0.327 0.000 1.320 122 I HN 0.386 nan 8.210 nan 0.000 0.458 123 Y N 6.812 127.321 120.300 0.349 0.000 2.556 123 Y HA 0.229 4.779 4.550 -0.000 0.000 0.352 123 Y C 0.187 176.222 175.900 0.225 0.000 1.006 123 Y CA -0.761 57.464 58.100 0.208 0.000 1.277 123 Y CB 0.289 38.885 38.460 0.227 0.000 1.136 123 Y HN 0.529 nan 8.280 nan 0.000 0.523 124 N N 4.921 123.531 118.700 -0.149 0.000 2.602 124 N HA 0.174 4.914 4.740 -0.000 0.000 0.238 124 N C -1.683 173.659 175.510 -0.280 0.000 1.084 124 N CA 0.011 53.004 53.050 -0.094 0.000 0.952 124 N CB -0.228 38.290 38.487 0.052 0.000 1.244 124 N HN 0.757 nan 8.380 nan 0.000 0.512 125 H N -0.371 118.428 119.070 -0.452 0.000 3.046 125 H HA 0.260 4.816 4.556 -0.000 0.000 0.361 125 H C 0.594 175.753 175.328 -0.282 0.000 1.235 125 H CA -0.722 55.061 56.048 -0.442 0.000 1.146 125 H CB 1.090 30.404 29.762 -0.748 0.000 1.859 125 H HN 0.028 nan 8.280 nan 0.000 0.548 126 R N 2.404 122.251 120.500 -1.088 0.000 2.120 126 R HA 0.153 4.493 4.340 -0.000 0.000 0.234 126 R C 0.276 176.093 176.300 -0.806 0.000 1.123 126 R CA 1.482 56.949 56.100 -1.055 0.000 0.975 126 R CB -1.017 28.808 30.300 -0.792 0.000 0.866 126 R HN 0.510 nan 8.270 nan 0.000 0.446 127 L N 2.268 123.137 121.223 -0.589 0.000 2.322 127 L HA 0.490 4.829 4.340 -0.000 0.000 0.279 127 L C 0.485 177.324 176.870 -0.052 0.000 1.036 127 L CA -1.044 53.724 54.840 -0.119 0.000 0.807 127 L CB 1.663 43.765 42.059 0.071 0.000 1.226 127 L HN 0.364 nan 8.230 nan 0.000 0.433 128 R N 2.818 123.142 120.500 -0.292 0.000 2.734 128 R HA 0.291 4.630 4.340 -0.000 0.000 0.266 128 R C -2.484 173.737 176.300 -0.133 0.000 1.044 128 R CA -1.078 54.681 56.100 -0.568 0.000 1.128 128 R CB -0.341 29.776 30.300 -0.304 0.000 1.010 128 R HN 0.310 nan 8.270 nan 0.000 0.461 129 P HA 0.143 nan 4.420 nan 0.000 0.278 129 P C -0.790 176.403 177.300 -0.178 0.000 1.266 129 P CA -0.356 62.541 63.100 -0.337 0.000 0.807 129 P CB 1.760 32.999 31.700 -0.768 0.000 1.094 130 A N 0.907 123.630 122.820 -0.162 0.000 1.995 130 A HA 0.218 4.538 4.320 -0.000 0.000 0.200 130 A C 0.645 178.183 177.584 -0.077 0.000 1.566 130 A CA 0.336 52.321 52.037 -0.086 0.000 0.895 130 A CB -0.504 18.461 19.000 -0.058 0.000 1.046 130 A HN 0.347 nan 8.150 nan 0.000 0.523 131 V N 1.195 121.056 119.914 -0.087 0.000 2.479 131 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 131 V C 0.728 176.782 176.094 -0.068 0.000 1.031 131 V CA 0.603 62.867 62.300 -0.060 0.000 1.038 131 V CB 0.349 32.148 31.823 -0.040 0.000 0.981 131 V HN 0.715 nan 8.190 nan 0.000 0.478 132 L N 4.744 125.936 121.223 -0.051 0.000 3.938 132 L HA -0.224 4.116 4.340 -0.000 0.000 0.405 132 L C 1.894 178.749 176.870 -0.024 0.000 1.202 132 L CA 1.234 56.045 54.840 -0.047 0.000 0.920 132 L CB -1.300 40.721 42.059 -0.063 0.000 2.054 132 L HN 1.004 nan 8.230 nan 0.000 0.815 133 S N -1.670 114.015 115.700 -0.025 0.000 2.493 133 S HA -0.072 4.397 4.470 -0.000 0.000 0.243 133 S C 1.680 176.302 174.600 0.038 0.000 0.991 133 S CA 1.431 59.629 58.200 -0.004 0.000 0.957 133 S CB -0.336 62.859 63.200 -0.009 0.000 0.756 133 S HN 0.819 nan 8.310 nan 0.000 0.521 134 K N 0.423 120.846 120.400 0.038 0.000 2.374 134 K HA 0.579 4.898 4.320 -0.000 0.000 0.202 134 K C 1.522 178.201 176.600 0.132 0.000 1.040 134 K CA 0.309 56.643 56.287 0.078 0.000 1.085 134 K CB -0.311 nan 32.500 nan 0.000 0.873 134 K HN 0.501 nan 8.250 nan 0.000 0.539 135 G N 0.341 109.193 108.800 0.086 0.000 3.192 135 G HA2 0.399 4.359 3.960 -0.000 0.000 0.239 135 G HA3 0.399 4.359 3.960 -0.000 0.000 0.239 135 G C 0.265 175.288 174.900 0.204 0.000 1.084 135 G CA 0.802 45.987 45.100 0.141 0.000 0.784 135 G HN 0.845 nan 8.290 nan 0.000 0.540 136 V N -2.950 117.044 119.914 0.134 0.000 3.007 136 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 136 V C -0.686 175.496 176.094 0.146 0.000 1.120 136 V CA -0.792 61.592 62.300 0.140 0.000 0.980 136 V CB 1.563 33.510 31.823 0.206 0.000 1.033 136 V HN -0.105 nan 8.190 nan 0.000 0.429 137 T N 3.329 117.952 114.554 0.116 0.000 2.771 137 T HA 0.360 4.709 4.350 -0.000 0.000 0.291 137 T C -0.370 174.556 174.700 0.377 0.000 0.954 137 T CA 0.062 62.279 62.100 0.195 0.000 1.045 137 T CB -0.075 68.879 68.868 0.143 0.000 0.917 137 T HN 0.935 nan 8.240 nan 0.000 0.484 138 H N 3.555 122.798 119.070 0.288 0.000 2.594 138 H HA 0.355 4.911 4.556 -0.000 0.000 0.304 138 H C -1.414 174.123 175.328 0.349 0.000 1.068 138 H CA -0.688 55.558 56.048 0.330 0.000 1.308 138 H CB 0.292 30.224 29.762 0.284 0.000 1.409 138 H HN 0.429 nan 8.280 nan 0.000 0.460 139 F N 6.981 126.866 119.950 -0.109 0.000 2.403 139 F HA 0.102 4.629 4.527 -0.000 0.000 0.355 139 F C -0.207 175.453 175.800 -0.234 0.000 1.119 139 F CA -0.868 57.043 58.000 -0.147 0.000 1.007 139 F CB 0.376 39.401 39.000 0.040 0.000 1.194 139 F HN 0.609 nan 8.300 nan 0.000 0.443 140 Y N 3.322 123.089 120.300 -0.888 0.000 2.014 140 Y HA -0.187 4.363 4.550 -0.000 0.000 0.270 140 Y C 0.937 176.508 175.900 -0.549 0.000 1.145 140 Y CA 1.911 59.632 58.100 -0.632 0.000 1.106 140 Y CB -0.420 37.738 38.460 -0.505 0.000 0.968 140 Y HN 0.497 nan 8.280 nan 0.000 0.484 141 E N 1.869 121.791 120.200 -0.464 0.000 2.465 141 E HA -0.016 4.334 4.350 -0.000 0.000 0.260 141 E C -2.380 174.194 176.600 -0.044 0.000 0.980 141 E CA -1.509 54.748 56.400 -0.238 0.000 0.927 141 E CB 0.116 29.664 29.700 -0.253 0.000 0.934 141 E HN 0.174 nan 8.360 nan 0.000 0.459 142 P HA -0.055 nan 4.420 nan 0.000 0.261 142 P C -0.748 176.666 177.300 0.190 0.000 1.203 142 P CA 0.524 63.678 63.100 0.091 0.000 0.767 142 P CB 0.313 32.038 31.700 0.042 0.000 0.785 143 L N 3.350 124.709 121.223 0.227 0.000 2.375 143 L HA 0.306 4.646 4.340 -0.000 0.000 0.271 143 L C 0.946 177.927 176.870 0.185 0.000 1.107 143 L CA -0.157 54.828 54.840 0.241 0.000 0.806 143 L CB 0.686 42.886 42.059 0.235 0.000 1.146 143 L HN 0.283 nan 8.230 nan 0.000 0.447 144 D N 1.662 122.181 120.400 0.198 0.000 2.479 144 D HA 0.283 4.923 4.640 -0.000 0.000 0.247 144 D C 0.728 177.115 176.300 0.145 0.000 1.119 144 D CA -0.214 53.897 54.000 0.185 0.000 0.922 144 D CB 1.652 42.617 40.800 0.276 0.000 1.014 144 D HN 0.600 nan 8.370 nan 0.000 0.510 145 A N 4.227 127.123 122.820 0.127 0.000 1.884 145 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 145 A C 1.945 179.604 177.584 0.125 0.000 1.197 145 A CA 1.301 53.410 52.037 0.120 0.000 0.637 145 A CB -0.248 18.812 19.000 0.100 0.000 0.827 145 A HN 0.554 nan 8.150 nan 0.000 0.450 146 E N -0.632 119.635 120.200 0.111 0.000 2.026 146 E HA -0.270 4.080 4.350 -0.000 0.000 0.206 146 E C 2.204 178.884 176.600 0.132 0.000 1.028 146 E CA 1.593 58.063 56.400 0.116 0.000 0.845 146 E CB -0.582 29.176 29.700 0.097 0.000 0.772 146 E HN 0.693 nan 8.360 nan 0.000 0.462 147 R N 0.465 121.031 120.500 0.110 0.000 2.103 147 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 147 R C 2.486 178.825 176.300 0.066 0.000 1.142 147 R CA 1.891 58.033 56.100 0.069 0.000 0.960 147 R CB -0.251 30.064 30.300 0.025 0.000 0.858 147 R HN 0.188 nan 8.270 nan 0.000 0.439 148 M N -0.867 118.787 119.600 0.090 0.000 2.065 148 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 148 M C 2.355 178.716 176.300 0.102 0.000 1.069 148 M CA 2.066 57.418 55.300 0.087 0.000 1.110 148 M CB -0.703 31.956 32.600 0.098 0.000 1.328 148 M HN 0.311 nan 8.290 nan 0.000 0.405 149 H N 0.684 119.781 119.070 0.045 0.000 2.319 149 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 149 H C 2.037 177.386 175.328 0.035 0.000 1.097 149 H CA 2.142 58.217 56.048 0.044 0.000 1.285 149 H CB -0.000 29.793 29.762 0.052 0.000 1.368 149 H HN 0.207 nan 8.280 nan 0.000 0.495 150 R N -0.248 120.247 120.500 -0.009 0.000 2.080 150 R HA -0.045 4.295 4.340 -0.000 0.000 0.236 150 R C 2.325 178.579 176.300 -0.078 0.000 1.137 150 R CA 1.153 57.210 56.100 -0.072 0.000 0.943 150 R CB -0.534 29.774 30.300 0.013 0.000 0.846 150 R HN 0.384 nan 8.270 nan 0.000 0.431 151 A N 0.371 123.175 122.820 -0.026 0.000 2.276 151 A HA 0.068 4.388 4.320 -0.000 0.000 0.205 151 A C 1.683 179.243 177.584 -0.040 0.000 1.234 151 A CA 1.302 53.332 52.037 -0.012 0.000 0.797 151 A CB -0.316 18.702 19.000 0.029 0.000 0.769 151 A HN 0.449 nan 8.150 nan 0.000 0.491 152 A N -1.831 120.937 122.820 -0.087 0.000 2.138 152 A HA 0.155 4.474 4.320 -0.000 0.000 0.203 152 A C 1.672 179.188 177.584 -0.114 0.000 1.286 152 A CA 0.209 52.186 52.037 -0.100 0.000 0.929 152 A CB -0.050 18.901 19.000 -0.082 0.000 0.975 152 A HN 0.316 nan 8.150 nan 0.000 0.480 153 Q N 0.245 119.950 119.800 -0.159 0.000 2.515 153 Q HA -0.166 4.174 4.340 -0.000 0.000 0.215 153 Q C 1.989 177.949 176.000 -0.067 0.000 0.983 153 Q CA 1.476 57.204 55.803 -0.124 0.000 0.905 153 Q CB -1.278 27.369 28.738 -0.152 0.000 0.961 153 Q HN 0.931 nan 8.270 nan 0.000 0.503 154 C N -2.571 116.691 119.300 -0.063 0.000 2.500 154 C HA 0.190 4.650 4.460 -0.000 0.000 0.273 154 C C 2.148 177.106 174.990 -0.054 0.000 1.428 154 C CA -0.360 58.628 59.018 -0.050 0.000 1.766 154 C CB -1.118 26.595 27.740 -0.046 0.000 1.817 154 C HN 0.326 nan 8.230 nan 0.000 0.543 155 L N 0.224 121.421 121.223 -0.045 0.000 2.529 155 L HA 0.260 4.600 4.340 -0.000 0.000 0.223 155 L C 1.374 178.287 176.870 0.071 0.000 1.113 155 L CA -0.028 54.814 54.840 0.003 0.000 0.861 155 L CB -0.335 41.737 42.059 0.021 0.000 1.012 155 L HN 0.338 nan 8.230 nan 0.000 0.461 156 L N 0.217 121.454 121.223 0.023 0.000 2.499 156 L HA 0.182 4.522 4.340 -0.000 0.000 0.281 156 L C 1.190 178.088 176.870 0.047 0.000 1.234 156 L CA 0.969 55.831 54.840 0.037 0.000 0.839 156 L CB 0.265 42.337 42.059 0.021 0.000 1.104 156 L HN 0.350 nan 8.230 nan 0.000 0.500 157 G N 2.994 111.827 108.800 0.055 0.000 2.542 157 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 157 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 157 G C -0.631 174.325 174.900 0.092 0.000 1.286 157 G CA -0.370 44.764 45.100 0.058 0.000 0.904 157 G HN 0.639 nan 8.290 nan 0.000 0.577 158 E N 1.800 122.058 120.200 0.097 0.000 2.134 158 E HA 0.491 4.841 4.350 -0.000 0.000 0.278 158 E C -0.152 176.524 176.600 0.128 0.000 0.959 158 E CA -0.640 55.855 56.400 0.159 0.000 0.783 158 E CB 0.967 30.777 29.700 0.184 0.000 1.095 158 E HN 0.474 nan 8.360 nan 0.000 0.399 159 N N 1.749 120.417 118.700 -0.054 0.000 2.902 159 N HA 0.167 4.906 4.740 -0.000 0.000 0.268 159 N C -1.306 173.564 175.510 -1.067 0.000 1.450 159 N CA -0.708 52.044 53.050 -0.497 0.000 0.819 159 N CB 1.292 39.322 38.487 -0.761 0.000 1.540 159 N HN 0.353 nan 8.380 nan 0.000 0.545 160 D N 0.757 120.252 120.400 -1.510 0.000 2.485 160 D HA 0.238 4.878 4.640 -0.000 0.000 0.221 160 D C -0.381 175.390 176.300 -0.882 0.000 1.112 160 D CA -0.440 52.581 54.000 -1.633 0.000 0.911 160 D CB -0.358 39.454 40.800 -1.646 0.000 1.019 160 D HN 0.298 nan 8.370 nan 0.000 0.516 161 F N 1.946 121.664 119.950 -0.387 0.000 2.712 161 F HA 0.023 4.550 4.527 -0.000 0.000 0.297 161 F C 2.224 177.975 175.800 -0.081 0.000 1.278 161 F CA 0.065 58.003 58.000 -0.103 0.000 1.441 161 F CB -0.351 38.621 39.000 -0.046 0.000 1.063 161 F HN 0.236 nan 8.300 nan 0.000 0.511 162 T N -1.137 113.348 114.554 -0.116 0.000 2.720 162 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 162 T C 2.210 176.838 174.700 -0.120 0.000 1.037 162 T CA 1.964 64.005 62.100 -0.097 0.000 1.144 162 T CB -0.206 68.579 68.868 -0.138 0.000 0.864 162 T HN 0.333 nan 8.240 nan 0.000 0.444 163 S N 0.890 116.444 115.700 -0.244 0.000 2.442 163 S HA -0.001 4.469 4.470 -0.000 0.000 0.236 163 S C 0.938 175.177 174.600 -0.601 0.000 1.007 163 S CA 0.803 58.708 58.200 -0.492 0.000 0.965 163 S CB -0.324 62.400 63.200 -0.793 0.000 0.773 163 S HN 0.513 nan 8.310 nan 0.000 0.504 164 F N 1.170 121.110 119.950 -0.017 0.000 2.772 164 F HA 0.401 4.927 4.527 -0.000 0.000 0.302 164 F C 0.715 176.536 175.800 0.035 0.000 1.136 164 F CA -0.564 57.442 58.000 0.011 0.000 1.322 164 F CB 0.235 39.268 39.000 0.055 0.000 0.967 164 F HN -0.085 nan 8.300 nan 0.000 0.513 165 R N 1.432 122.004 120.500 0.121 0.000 2.437 165 R HA 0.736 5.076 4.340 -0.000 0.000 0.310 165 R C -0.222 176.107 176.300 0.050 0.000 0.955 165 R CA -0.607 55.554 56.100 0.102 0.000 0.851 165 R CB 1.273 31.618 30.300 0.074 0.000 1.161 165 R HN 0.168 nan 8.270 nan 0.000 0.446 166 A N 3.067 125.919 122.820 0.053 0.000 2.531 166 A HA 0.037 4.357 4.320 -0.000 0.000 0.236 166 A C 1.572 179.098 177.584 -0.098 0.000 1.062 166 A CA 0.207 52.214 52.037 -0.049 0.000 0.760 166 A CB 0.318 19.164 19.000 -0.257 0.000 0.995 166 A HN 0.842 nan 8.150 nan 0.000 0.501 167 V N -0.442 119.415 119.914 -0.095 0.000 2.794 167 V HA -0.151 3.968 4.120 -0.000 0.000 0.260 167 V C 0.938 176.969 176.094 -0.105 0.000 1.103 167 V CA 2.081 64.331 62.300 -0.083 0.000 1.125 167 V CB -1.049 30.735 31.823 -0.065 0.000 0.702 167 V HN 0.967 nan 8.190 nan 0.000 0.494 168 Q N 0.162 119.851 119.800 -0.185 0.000 2.928 168 Q HA 0.306 4.646 4.340 -0.000 0.000 0.353 168 Q C -0.611 175.267 176.000 -0.203 0.000 0.870 168 Q CA -0.288 55.410 55.803 -0.175 0.000 0.963 168 Q CB -0.382 28.245 28.738 -0.186 0.000 1.419 168 Q HN 0.502 nan 8.270 nan 0.000 0.396 169 C N 2.118 121.359 119.300 -0.098 0.000 2.394 169 C HA 0.278 4.738 4.460 -0.000 0.000 0.362 169 C C 1.506 176.519 174.990 0.039 0.000 1.268 169 C CA 0.023 59.046 59.018 0.008 0.000 1.828 169 C CB 0.140 27.917 27.740 0.061 0.000 2.442 169 C HN 0.762 nan 8.230 nan 0.000 0.549 170 Q N 2.893 122.739 119.800 0.077 0.000 2.488 170 Q HA -0.017 4.323 4.340 -0.000 0.000 0.211 170 Q C 1.168 177.210 176.000 0.069 0.000 0.967 170 Q CA 0.341 56.184 55.803 0.067 0.000 0.926 170 Q CB 0.074 28.861 28.738 0.083 0.000 0.992 170 Q HN 0.784 nan 8.270 nan 0.000 0.506 171 S N 0.847 116.594 115.700 0.078 0.000 2.579 171 S HA 0.122 4.592 4.470 -0.000 0.000 0.275 171 S C 0.530 175.172 174.600 0.070 0.000 1.345 171 S CA -0.560 57.686 58.200 0.077 0.000 1.031 171 S CB 0.486 63.736 63.200 0.083 0.000 0.892 171 S HN 0.333 nan 8.310 nan 0.000 0.529 172 R N 1.297 121.840 120.500 0.070 0.000 2.831 172 R HA 0.397 4.737 4.340 -0.000 0.000 0.337 172 R C -0.242 176.112 176.300 0.089 0.000 1.200 172 R CA -0.374 55.766 56.100 0.067 0.000 1.088 172 R CB -0.076 30.253 30.300 0.050 0.000 1.397 172 R HN 0.391 nan 8.270 nan 0.000 0.581 173 T N 0.380 115.005 114.554 0.118 0.000 4.242 173 T HA 0.145 4.495 4.350 -0.000 0.000 0.422 173 T C -2.855 171.967 174.700 0.204 0.000 1.136 173 T CA -0.927 61.289 62.100 0.193 0.000 1.071 173 T CB 1.304 70.288 68.868 0.194 0.000 1.260 173 T HN 0.139 nan 8.240 nan 0.000 0.453 174 P HA 0.287 nan 4.420 nan 0.000 0.253 174 P C -0.795 176.420 177.300 -0.141 0.000 1.508 174 P CA -0.195 62.921 63.100 0.026 0.000 0.883 174 P CB -0.558 31.106 31.700 -0.061 0.000 1.519 175 W N 1.223 122.578 121.300 0.091 0.000 2.361 175 W HA 0.422 5.082 4.660 -0.000 0.000 0.314 175 W C 0.587 177.173 176.519 0.112 0.000 1.041 175 W CA -0.397 57.003 57.345 0.092 0.000 1.241 175 W CB 1.299 30.776 29.460 0.029 0.000 1.279 175 W HN -0.206 nan 8.180 nan 0.000 0.436 176 R N 1.841 122.531 120.500 0.317 0.000 2.912 176 R HA 0.396 4.736 4.340 -0.000 0.000 0.262 176 R C -1.011 175.403 176.300 0.190 0.000 1.057 176 R CA -1.469 54.721 56.100 0.151 0.000 0.981 176 R CB 1.855 32.095 30.300 -0.100 0.000 1.201 176 R HN 0.370 nan 8.270 nan 0.000 0.484 177 N N 0.164 118.874 118.700 0.017 0.000 2.479 177 N HA 0.178 4.918 4.740 -0.000 0.000 0.261 177 N C -1.356 174.104 175.510 -0.082 0.000 0.979 177 N CA -0.361 52.705 53.050 0.026 0.000 0.930 177 N CB 1.229 39.726 38.487 0.017 0.000 1.172 177 N HN 0.216 nan 8.380 nan 0.000 0.499 178 V N 5.346 125.242 119.914 -0.030 0.000 2.427 178 V HA 0.082 4.202 4.120 -0.000 0.000 0.268 178 V C 1.460 177.528 176.094 -0.044 0.000 1.046 178 V CA -0.139 62.100 62.300 -0.102 0.000 0.970 178 V CB 0.672 32.474 31.823 -0.035 0.000 1.001 178 V HN 0.790 nan 8.190 nan 0.000 0.476 179 M N 4.139 123.700 119.600 -0.065 0.000 2.123 179 M HA 0.040 4.520 4.480 -0.000 0.000 0.263 179 M C 0.750 177.118 176.300 0.114 0.000 1.069 179 M CA 1.533 56.852 55.300 0.033 0.000 1.133 179 M CB -0.060 32.585 32.600 0.075 0.000 1.356 179 M HN 0.905 nan 8.290 nan 0.000 0.415 180 H N -2.447 116.648 119.070 0.042 0.000 3.123 180 H HA 0.465 5.021 4.556 -0.000 0.000 0.346 180 H C -1.817 173.557 175.328 0.076 0.000 1.138 180 H CA -1.060 55.024 56.048 0.060 0.000 1.273 180 H CB 0.670 30.475 29.762 0.072 0.000 1.926 180 H HN 0.204 nan 8.280 nan 0.000 0.524 181 I N 3.564 124.218 120.570 0.140 0.000 2.468 181 I HA 0.358 4.527 4.170 -0.000 0.000 0.284 181 I C -1.591 174.679 176.117 0.255 0.000 1.038 181 I CA -0.404 60.963 61.300 0.113 0.000 1.083 181 I CB 1.062 39.069 38.000 0.011 0.000 1.223 181 I HN 0.668 nan 8.210 nan 0.000 0.443 182 N N 5.822 124.716 118.700 0.324 0.000 2.238 182 N HA 0.653 5.393 4.740 -0.000 0.000 0.302 182 N C -1.591 174.071 175.510 0.255 0.000 1.072 182 N CA -0.844 52.432 53.050 0.377 0.000 0.792 182 N CB 2.880 41.511 38.487 0.240 0.000 1.425 182 N HN 0.133 nan 8.380 nan 0.000 0.478 183 V N 1.086 121.149 119.914 0.248 0.000 2.487 183 V HA 0.611 4.731 4.120 -0.000 0.000 0.298 183 V C 0.023 176.164 176.094 0.078 0.000 1.028 183 V CA -0.489 61.911 62.300 0.167 0.000 0.860 183 V CB 1.342 33.277 31.823 0.187 0.000 0.991 183 V HN 0.922 nan 8.190 nan 0.000 0.427 184 T N 1.939 116.562 114.554 0.116 0.000 2.887 184 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 184 T C -0.716 174.077 174.700 0.155 0.000 1.087 184 T CA -0.968 61.181 62.100 0.081 0.000 1.009 184 T CB 2.415 71.318 68.868 0.058 0.000 1.203 184 T HN 0.650 nan 8.240 nan 0.000 0.518 185 R N 0.396 120.936 120.500 0.067 0.000 2.494 185 R HA 0.528 4.868 4.340 -0.000 0.000 0.305 185 R C -1.516 174.788 176.300 0.006 0.000 0.959 185 R CA -0.627 55.546 56.100 0.122 0.000 0.864 185 R CB 0.835 31.185 30.300 0.084 0.000 1.159 185 R HN 0.855 nan 8.270 nan 0.000 0.446 186 H N 2.841 122.012 119.070 0.168 0.000 2.762 186 H HA 0.312 4.867 4.556 -0.000 0.000 0.310 186 H C 0.910 176.373 175.328 0.226 0.000 1.004 186 H CA 0.635 56.792 56.048 0.182 0.000 1.267 186 H CB 1.838 31.719 29.762 0.198 0.000 1.437 186 H HN 1.036 nan 8.280 nan 0.000 0.498 187 G N 4.385 113.301 108.800 0.193 0.000 2.690 187 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.334 187 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.334 187 G C -0.911 174.036 174.900 0.078 0.000 1.250 187 G CA 0.417 45.597 45.100 0.133 0.000 0.994 187 G HN 0.626 nan 8.290 nan 0.000 0.549 188 P HA 0.173 nan 4.420 nan 0.000 0.240 188 P C 0.113 177.285 177.300 -0.213 0.000 1.190 188 P CA 0.653 63.638 63.100 -0.192 0.000 0.781 188 P CB 0.111 31.604 31.700 -0.345 0.000 0.931 189 Y N -0.374 120.048 120.300 0.204 0.000 2.316 189 Y HA 0.364 4.914 4.550 -0.001 0.000 0.324 189 Y C 0.813 176.841 175.900 0.213 0.000 1.267 189 Y CA -0.732 57.505 58.100 0.229 0.000 1.311 189 Y CB 1.101 39.696 38.460 0.226 0.000 1.267 189 Y HN -0.392 nan 8.280 nan 0.000 0.516 190 V N 2.904 123.048 119.914 0.383 0.000 2.524 190 V HA 0.368 4.487 4.120 -0.000 0.000 0.297 190 V C -0.929 175.337 176.094 0.287 0.000 1.035 190 V CA -0.840 61.636 62.300 0.293 0.000 0.867 190 V CB 1.520 33.480 31.823 0.229 0.000 1.004 190 V HN 0.510 nan 8.190 nan 0.000 0.426 191 V N 5.316 125.389 119.914 0.267 0.000 2.513 191 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 191 V C -0.300 175.916 176.094 0.203 0.000 1.035 191 V CA -0.700 61.725 62.300 0.208 0.000 0.889 191 V CB 2.124 34.024 31.823 0.127 0.000 0.988 191 V HN 0.567 nan 8.190 nan 0.000 0.440 192 V N 3.406 123.448 119.914 0.212 0.000 2.349 192 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 192 V C -0.504 175.694 176.094 0.173 0.000 1.014 192 V CA -0.465 61.943 62.300 0.181 0.000 0.826 192 V CB 1.513 33.424 31.823 0.147 0.000 1.009 192 V HN 0.918 nan 8.190 nan 0.000 0.431 193 D N 5.093 125.597 120.400 0.174 0.000 2.274 193 D HA 0.478 5.118 4.640 -0.000 0.000 0.239 193 D C -0.908 175.473 176.300 0.134 0.000 1.104 193 D CA -0.151 53.960 54.000 0.185 0.000 0.840 193 D CB 1.865 42.810 40.800 0.242 0.000 1.100 193 D HN 0.554 nan 8.370 nan 0.000 0.477 194 I N 2.859 123.466 120.570 0.063 0.000 2.569 194 I HA 0.361 4.530 4.170 -0.000 0.000 0.290 194 I C -1.526 174.576 176.117 -0.024 0.000 1.088 194 I CA -0.795 60.475 61.300 -0.050 0.000 1.047 194 I CB 1.699 39.719 38.000 0.034 0.000 1.237 194 I HN 0.197 nan 8.210 nan 0.000 0.421 195 K N 6.734 126.951 120.400 -0.305 0.000 2.345 195 K HA 0.879 5.199 4.320 -0.000 0.000 0.255 195 K C -1.692 174.839 176.600 -0.116 0.000 0.934 195 K CA -0.401 55.827 56.287 -0.098 0.000 0.801 195 K CB 1.982 34.349 32.500 -0.222 0.000 1.137 195 K HN 0.738 nan 8.250 nan 0.000 0.424 196 A N 2.187 124.924 122.820 -0.139 0.000 2.583 196 A HA 0.281 4.600 4.320 -0.000 0.000 0.289 196 A C 0.174 177.564 177.584 -0.323 0.000 1.151 196 A CA -0.789 50.973 52.037 -0.458 0.000 0.695 196 A CB 1.008 19.321 19.000 -1.145 0.000 1.290 196 A HN 0.915 nan 8.150 nan 0.000 0.419 197 N N 0.400 118.935 118.700 -0.274 0.000 2.244 197 N HA 0.197 4.937 4.740 -0.000 0.000 0.183 197 N C 0.485 175.904 175.510 -0.152 0.000 1.016 197 N CA 1.673 54.636 53.050 -0.146 0.000 0.866 197 N CB -0.153 38.277 38.487 -0.095 0.000 0.980 197 N HN 1.529 nan 8.380 nan 0.000 0.430 198 A N -1.218 121.398 122.820 -0.340 0.000 2.483 198 A HA 0.659 4.979 4.320 -0.000 0.000 0.294 198 A C -1.960 175.317 177.584 -0.511 0.000 1.077 198 A CA -0.869 51.062 52.037 -0.178 0.000 0.633 198 A CB 0.269 19.245 19.000 -0.041 0.000 1.318 198 A HN 0.049 nan 8.150 nan 0.000 0.455 199 F N -0.730 119.153 119.950 -0.112 0.000 2.613 199 F HA 0.609 5.136 4.527 -0.000 0.000 0.310 199 F C 0.358 176.083 175.800 -0.124 0.000 1.085 199 F CA -0.619 57.264 58.000 -0.194 0.000 0.945 199 F CB 2.029 40.863 39.000 -0.277 0.000 1.298 199 F HN 0.651 nan 8.300 nan 0.000 0.455 200 V N -1.230 118.719 119.914 0.058 0.000 2.863 200 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 200 V C 0.451 176.600 176.094 0.093 0.000 1.061 200 V CA -0.764 61.583 62.300 0.078 0.000 1.024 200 V CB 0.948 32.823 31.823 0.087 0.000 1.049 200 V HN 0.811 nan 8.190 nan 0.000 0.471 201 H N 2.676 121.750 119.070 0.007 0.000 3.195 201 H HA -0.058 4.498 4.556 -0.000 0.000 0.302 201 H C 1.037 176.377 175.328 0.020 0.000 0.950 201 H CA 2.294 58.318 56.048 -0.039 0.000 1.398 201 H CB -0.501 29.182 29.762 -0.131 0.000 1.377 201 H HN 1.057 nan 8.280 nan 0.000 0.572 202 H N 1.799 120.884 119.070 0.026 0.000 2.861 202 H HA -0.261 4.295 4.556 -0.000 0.000 0.289 202 H C 1.873 177.185 175.328 -0.026 0.000 1.176 202 H CA 0.524 56.587 56.048 0.024 0.000 1.146 202 H CB -0.644 29.213 29.762 0.159 0.000 1.330 202 H HN 0.635 nan 8.280 nan 0.000 0.379 203 M N -0.019 119.608 119.600 0.045 0.000 2.067 203 M HA -0.156 4.323 4.480 -0.000 0.000 0.260 203 M C 2.086 178.308 176.300 -0.131 0.000 1.069 203 M CA 2.159 57.452 55.300 -0.011 0.000 1.117 203 M CB 0.051 32.631 32.600 -0.034 0.000 1.334 203 M HN 0.216 nan 8.290 nan 0.000 0.407 204 V N 0.378 120.125 119.914 -0.277 0.000 2.237 204 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 204 V C 2.224 178.122 176.094 -0.326 0.000 1.046 204 V CA 2.066 64.149 62.300 -0.361 0.000 1.007 204 V CB -0.869 30.605 31.823 -0.581 0.000 0.638 204 V HN 0.484 nan 8.190 nan 0.000 0.445 205 R N 0.359 120.677 120.500 -0.304 0.000 2.211 205 R HA -0.156 4.183 4.340 -0.000 0.000 0.240 205 R C 2.078 178.247 176.300 -0.218 0.000 1.144 205 R CA 1.520 57.429 56.100 -0.318 0.000 0.992 205 R CB -0.323 29.814 30.300 -0.272 0.000 0.869 205 R HN 0.557 nan 8.270 nan 0.000 0.462 206 N N 0.232 118.875 118.700 -0.095 0.000 2.251 206 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 206 N C 1.740 177.291 175.510 0.068 0.000 1.019 206 N CA 0.892 53.973 53.050 0.052 0.000 0.862 206 N CB 0.019 38.629 38.487 0.206 0.000 0.992 206 N HN 0.160 nan 8.380 nan 0.000 0.429 207 I N 0.567 121.065 120.570 -0.120 0.000 2.226 207 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 207 I C 1.963 177.952 176.117 -0.215 0.000 1.100 207 I CA 0.780 61.879 61.300 -0.334 0.000 1.374 207 I CB -0.142 37.582 38.000 -0.459 0.000 1.057 207 I HN -0.098 nan 8.210 nan 0.000 0.413 208 V N 0.974 120.725 119.914 -0.272 0.000 2.343 208 V HA -0.233 3.886 4.120 -0.000 0.000 0.247 208 V C 2.581 178.537 176.094 -0.231 0.000 1.051 208 V CA 2.162 64.266 62.300 -0.325 0.000 1.036 208 V CB -1.487 29.920 31.823 -0.693 0.000 0.654 208 V HN 0.583 nan 8.190 nan 0.000 0.451 209 G N -0.264 108.433 108.800 -0.171 0.000 2.514 209 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.217 209 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.217 209 G C 1.838 176.754 174.900 0.028 0.000 1.198 209 G CA 1.313 46.371 45.100 -0.071 0.000 0.780 209 G HN 0.523 nan 8.290 nan 0.000 0.565 210 S N 0.350 116.112 115.700 0.102 0.000 2.402 210 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 210 S C 2.255 176.984 174.600 0.215 0.000 1.021 210 S CA 0.547 58.885 58.200 0.230 0.000 0.974 210 S CB -0.185 63.031 63.200 0.026 0.000 0.800 210 S HN 0.280 nan 8.310 nan 0.000 0.484 211 L N 0.748 122.001 121.223 0.050 0.000 2.141 211 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 211 L C 2.409 179.289 176.870 0.016 0.000 1.094 211 L CA 0.987 55.843 54.840 0.028 0.000 0.763 211 L CB -0.370 41.664 42.059 -0.042 0.000 0.908 211 L HN 0.390 nan 8.230 nan 0.000 0.437 212 M N -1.158 118.396 119.600 -0.075 0.000 2.132 212 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 212 M C 2.137 178.412 176.300 -0.042 0.000 1.065 212 M CA 1.338 56.501 55.300 -0.228 0.000 1.122 212 M CB -0.362 31.839 32.600 -0.664 0.000 1.365 212 M HN 0.141 nan 8.290 nan 0.000 0.411 213 E N 0.269 120.520 120.200 0.086 0.000 2.085 213 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 213 E C 2.186 178.852 176.600 0.110 0.000 0.994 213 E CA 1.276 57.761 56.400 0.141 0.000 0.801 213 E CB -0.626 29.160 29.700 0.143 0.000 0.743 213 E HN 0.343 nan 8.360 nan 0.000 0.453 214 V N 1.014 121.024 119.914 0.160 0.000 2.261 214 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 214 V C 2.478 178.588 176.094 0.027 0.000 1.047 214 V CA 2.058 64.417 62.300 0.098 0.000 1.015 214 V CB -1.222 30.688 31.823 0.146 0.000 0.642 214 V HN 0.349 nan 8.190 nan 0.000 0.446 215 G N -0.257 108.587 108.800 0.073 0.000 2.469 215 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 215 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 215 G C 1.474 176.515 174.900 0.234 0.000 1.136 215 G CA 0.999 46.169 45.100 0.116 0.000 0.759 215 G HN 0.672 nan 8.290 nan 0.000 0.562 216 A N -0.718 122.256 122.820 0.256 0.000 2.259 216 A HA 0.343 4.663 4.320 -0.000 0.000 0.208 216 A C 0.948 178.721 177.584 0.315 0.000 1.201 216 A CA 0.751 52.975 52.037 0.312 0.000 0.824 216 A CB -0.414 18.793 19.000 0.345 0.000 0.838 216 A HN 0.540 nan 8.150 nan 0.000 0.485 217 H N -1.475 117.638 119.070 0.072 0.000 2.839 217 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 217 H C 0.784 176.111 175.328 -0.002 0.000 1.224 217 H CA 1.110 57.179 56.048 0.035 0.000 1.144 217 H CB -2.238 27.542 29.762 0.031 0.000 1.372 217 H HN 0.789 nan 8.280 nan 0.000 0.408 218 N N -0.420 118.302 118.700 0.036 0.000 2.325 218 N HA 0.034 4.774 4.740 -0.000 0.000 0.182 218 N C 0.046 175.451 175.510 -0.174 0.000 1.088 218 N CA 0.118 53.139 53.050 -0.047 0.000 0.879 218 N CB 0.513 38.974 38.487 -0.043 0.000 0.983 218 N HN 0.260 nan 8.380 nan 0.000 0.471 219 Q N 0.147 119.840 119.800 -0.179 0.000 2.511 219 Q HA 0.397 4.736 4.340 -0.000 0.000 0.289 219 Q C -2.792 173.151 176.000 -0.096 0.000 1.021 219 Q CA -1.612 54.028 55.803 -0.272 0.000 0.785 219 Q CB 2.337 30.728 28.738 -0.579 0.000 1.472 219 Q HN -0.037 nan 8.270 nan 0.000 0.411 220 P HA 0.199 nan 4.420 nan 0.000 0.278 220 P C -0.080 177.273 177.300 0.087 0.000 1.258 220 P CA -0.134 62.976 63.100 0.016 0.000 0.811 220 P CB 1.232 32.952 31.700 0.033 0.000 1.063 221 E N 0.376 120.601 120.200 0.041 0.000 2.160 221 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 221 E C 1.829 178.486 176.600 0.094 0.000 0.991 221 E CA 1.820 58.254 56.400 0.056 0.000 0.810 221 E CB -0.330 29.383 29.700 0.021 0.000 0.742 221 E HN 0.534 nan 8.360 nan 0.000 0.466 222 S N 0.155 115.912 115.700 0.095 0.000 2.500 222 S HA -0.166 4.303 4.470 -0.000 0.000 0.239 222 S C 1.502 176.199 174.600 0.162 0.000 0.989 222 S CA 0.342 58.600 58.200 0.097 0.000 0.951 222 S CB -0.381 62.866 63.200 0.077 0.000 0.759 222 S HN 0.441 nan 8.310 nan 0.000 0.523 223 W N 2.459 123.759 121.300 -0.000 0.000 2.379 223 W HA 0.062 4.722 4.660 -0.000 0.000 0.307 223 W C 1.774 178.314 176.519 0.035 0.000 1.200 223 W CA 0.580 57.931 57.345 0.009 0.000 1.297 223 W CB -0.478 28.986 29.460 0.007 0.000 1.140 223 W HN 0.163 nan 8.180 nan 0.000 0.507 224 I N 1.041 121.617 120.570 0.010 0.000 2.248 224 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 224 I C 2.386 178.457 176.117 -0.077 0.000 1.107 224 I CA 1.904 63.135 61.300 -0.115 0.000 1.373 224 I CB -1.957 36.031 38.000 -0.020 0.000 1.055 224 I HN 0.119 nan 8.210 nan 0.000 0.418 225 A N 0.437 123.236 122.820 -0.036 0.000 1.897 225 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 225 A C 2.205 179.752 177.584 -0.062 0.000 1.181 225 A CA 1.224 53.239 52.037 -0.037 0.000 0.620 225 A CB -0.532 18.460 19.000 -0.014 0.000 0.821 225 A HN 0.474 nan 8.150 nan 0.000 0.443 226 E N 0.048 120.217 120.200 -0.052 0.000 2.110 226 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 226 E C 1.928 178.441 176.600 -0.144 0.000 0.988 226 E CA 1.112 57.483 56.400 -0.048 0.000 0.804 226 E CB -0.325 29.408 29.700 0.055 0.000 0.745 226 E HN 0.613 nan 8.360 nan 0.000 0.458 227 L N 0.433 121.475 121.223 -0.302 0.000 1.994 227 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 227 L C 2.581 179.255 176.870 -0.328 0.000 1.071 227 L CA 0.540 55.123 54.840 -0.427 0.000 0.745 227 L CB -0.451 41.167 42.059 -0.735 0.000 0.892 227 L HN 0.195 nan 8.230 nan 0.000 0.431 228 L N 0.596 121.720 121.223 -0.165 0.000 1.997 228 L HA -0.255 4.084 4.340 -0.000 0.000 0.216 228 L C 2.514 179.275 176.870 -0.182 0.000 1.074 228 L CA 2.336 57.124 54.840 -0.086 0.000 0.763 228 L CB -0.742 41.298 42.059 -0.031 0.000 0.890 228 L HN 0.194 nan 8.230 nan 0.000 0.434 229 A N -1.169 121.565 122.820 -0.144 0.000 2.119 229 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 229 A C 2.317 179.832 177.584 -0.114 0.000 1.153 229 A CA 1.113 53.078 52.037 -0.119 0.000 0.692 229 A CB -0.916 18.038 19.000 -0.076 0.000 0.799 229 A HN 0.579 nan 8.150 nan 0.000 0.458 230 A N -0.212 122.525 122.820 -0.138 0.000 2.121 230 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 230 A C 1.276 178.781 177.584 -0.131 0.000 1.154 230 A CA 1.110 53.074 52.037 -0.122 0.000 0.679 230 A CB -0.402 18.515 19.000 -0.138 0.000 0.795 230 A HN 0.461 nan 8.150 nan 0.000 0.458 231 K N -0.278 120.021 120.400 -0.169 0.000 2.914 231 K HA -0.210 4.110 4.320 -0.000 0.000 0.253 231 K C -0.516 175.997 176.600 -0.144 0.000 0.986 231 K CA 1.265 57.455 56.287 -0.162 0.000 0.730 231 K CB -1.414 31.020 32.500 -0.110 0.000 1.228 231 K HN 0.691 nan 8.250 nan 0.000 0.483 232 D N -0.061 120.236 120.400 -0.171 0.000 2.498 232 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 232 D C 0.671 176.856 176.300 -0.192 0.000 1.070 232 D CA -0.569 53.346 54.000 -0.141 0.000 0.842 232 D CB 1.522 42.262 40.800 -0.100 0.000 1.361 232 D HN -0.151 nan 8.370 nan 0.000 0.484 233 R N 1.402 121.812 120.500 -0.150 0.000 2.112 233 R HA -0.035 4.305 4.340 -0.000 0.000 0.216 233 R C 1.487 177.720 176.300 -0.111 0.000 1.080 233 R CA 1.251 57.255 56.100 -0.160 0.000 0.996 233 R CB -0.717 29.523 30.300 -0.099 0.000 0.902 233 R HN 0.610 nan 8.270 nan 0.000 0.449 234 T N -1.018 113.496 114.554 -0.067 0.000 3.440 234 T HA 0.035 4.385 4.350 -0.000 0.000 0.260 234 T C 1.669 176.362 174.700 -0.011 0.000 1.188 234 T CA 0.494 62.577 62.100 -0.029 0.000 1.020 234 T CB -0.261 68.597 68.868 -0.017 0.000 0.963 234 T HN 0.157 nan 8.240 nan 0.000 0.556 235 L N -0.680 120.518 121.223 -0.043 0.000 2.577 235 L HA 0.504 4.844 4.340 -0.000 0.000 0.225 235 L C 1.823 178.739 176.870 0.077 0.000 1.053 235 L CA -0.063 54.786 54.840 0.015 0.000 0.866 235 L CB -0.353 41.683 42.059 -0.038 0.000 1.132 235 L HN 0.329 nan 8.230 nan 0.000 0.486 236 A N 0.699 123.454 122.820 -0.107 0.000 2.296 236 A HA 0.637 4.956 4.320 -0.000 0.000 0.264 236 A C 0.455 178.106 177.584 0.112 0.000 1.097 236 A CA 0.101 52.048 52.037 -0.150 0.000 0.811 236 A CB 0.236 18.971 19.000 -0.441 0.000 1.072 236 A HN 0.189 nan 8.150 nan 0.000 0.495 237 A N -0.294 122.667 122.820 0.234 0.000 2.429 237 A HA 0.534 4.854 4.320 -0.000 0.000 0.242 237 A C 0.866 178.523 177.584 0.121 0.000 1.088 237 A CA 0.245 52.431 52.037 0.248 0.000 0.784 237 A CB -0.486 18.692 19.000 0.297 0.000 1.038 237 A HN 2.185 nan 8.150 nan 0.000 0.501 238 A N 0.557 123.440 122.820 0.104 0.000 2.386 238 A HA 0.497 4.817 4.320 -0.000 0.000 0.248 238 A C 0.786 178.401 177.584 0.051 0.000 1.082 238 A CA 0.120 52.200 52.037 0.071 0.000 0.789 238 A CB -0.527 18.514 19.000 0.068 0.000 1.025 238 A HN 0.943 nan 8.150 nan 0.000 0.490 239 T N 2.143 116.718 114.554 0.036 0.000 2.905 239 T HA 0.323 4.673 4.350 -0.000 0.000 0.299 239 T C 0.840 175.519 174.700 -0.034 0.000 1.024 239 T CA 0.838 62.929 62.100 -0.015 0.000 1.151 239 T CB -0.006 68.833 68.868 -0.048 0.000 0.987 239 T HN 1.068 nan 8.240 nan 0.000 0.535 240 A N 4.697 127.469 122.820 -0.081 0.000 2.366 240 A HA 0.347 4.667 4.320 -0.000 0.000 0.249 240 A C 0.790 178.391 177.584 0.029 0.000 1.084 240 A CA -0.568 51.441 52.037 -0.046 0.000 0.794 240 A CB 0.277 19.150 19.000 -0.212 0.000 1.034 240 A HN 0.701 nan 8.150 nan 0.000 0.491 241 K N -0.055 120.434 120.400 0.148 0.000 2.402 241 K HA 0.114 4.434 4.320 -0.000 0.000 0.265 241 K C 1.319 178.010 176.600 0.151 0.000 0.978 241 K CA 0.707 57.079 56.287 0.142 0.000 0.913 241 K CB 0.231 32.834 32.500 0.172 0.000 0.954 241 K HN 0.738 nan 8.250 nan 0.000 0.511 242 A N 1.710 124.554 122.820 0.040 0.000 1.871 242 A HA -0.069 4.251 4.320 -0.000 0.000 0.211 242 A C 0.337 177.842 177.584 -0.131 0.000 1.207 242 A CA 0.412 52.429 52.037 -0.033 0.000 0.620 242 A CB -0.361 18.593 19.000 -0.076 0.000 0.860 242 A HN 0.743 nan 8.150 nan 0.000 0.450 243 E N 0.753 120.885 120.200 -0.114 0.000 2.188 243 E HA 0.224 4.573 4.350 -0.000 0.000 0.243 243 E C 0.584 177.100 176.600 -0.140 0.000 1.269 243 E CA 0.795 57.122 56.400 -0.122 0.000 0.979 243 E CB -0.893 28.825 29.700 0.030 0.000 1.076 243 E HN 0.682 nan 8.360 nan 0.000 0.452 244 G N 2.195 110.801 108.800 -0.323 0.000 4.080 244 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.219 244 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.219 244 G C -0.467 174.122 174.900 -0.517 0.000 0.843 244 G CA -0.400 44.431 45.100 -0.447 0.000 0.856 244 G HN 0.393 nan 8.290 nan 0.000 0.616 245 L N 1.920 122.909 121.223 -0.391 0.000 2.275 245 L HA 0.821 5.161 4.340 -0.000 0.000 0.288 245 L C -1.302 175.406 176.870 -0.271 0.000 1.046 245 L CA -1.318 53.481 54.840 -0.068 0.000 0.805 245 L CB 0.568 42.670 42.059 0.072 0.000 1.193 245 L HN 0.114 nan 8.230 nan 0.000 0.426 246 Y N 4.955 125.274 120.300 0.031 0.000 2.373 246 Y HA 0.393 4.942 4.550 -0.001 0.000 0.336 246 Y C -0.437 175.318 175.900 -0.243 0.000 0.979 246 Y CA -0.948 57.105 58.100 -0.078 0.000 1.080 246 Y CB 1.746 40.159 38.460 -0.078 0.000 1.190 246 Y HN 0.416 nan 8.280 nan 0.000 0.446 247 L N 5.733 126.787 121.223 -0.282 0.000 2.395 247 L HA 0.171 4.510 4.340 -0.000 0.000 0.268 247 L C 0.878 177.556 176.870 -0.321 0.000 1.223 247 L CA 0.062 54.519 54.840 -0.639 0.000 1.093 247 L CB -0.414 41.316 42.059 -0.549 0.000 1.349 247 L HN 0.707 nan 8.230 nan 0.000 0.427 248 V N 1.910 121.685 119.914 -0.233 0.000 2.427 248 V HA 0.351 4.471 4.120 -0.000 0.000 0.248 248 V C 0.940 176.995 176.094 -0.065 0.000 1.051 248 V CA 0.908 63.145 62.300 -0.105 0.000 1.048 248 V CB -1.223 30.567 31.823 -0.055 0.000 0.666 248 V HN 0.879 nan 8.190 nan 0.000 0.456 249 A N -1.263 121.508 122.820 -0.082 0.000 2.599 249 A HA 0.728 5.048 4.320 -0.000 0.000 0.294 249 A C -1.148 176.435 177.584 -0.001 0.000 1.055 249 A CA -0.180 51.858 52.037 0.002 0.000 0.683 249 A CB 1.593 20.623 19.000 0.050 0.000 1.278 249 A HN 0.468 nan 8.150 nan 0.000 0.412 250 V N 0.934 120.878 119.914 0.051 0.000 2.769 250 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 250 V C -0.860 175.211 176.094 -0.039 0.000 1.061 250 V CA -0.607 61.679 62.300 -0.024 0.000 0.931 250 V CB 2.142 33.936 31.823 -0.048 0.000 1.010 250 V HN 0.916 nan 8.190 nan 0.000 0.433 251 D N 1.495 121.794 120.400 -0.168 0.000 2.193 251 D HA 0.628 5.268 4.640 -0.000 0.000 0.244 251 D C -1.310 174.821 176.300 -0.281 0.000 1.064 251 D CA 0.296 54.235 54.000 -0.101 0.000 0.845 251 D CB 1.061 41.842 40.800 -0.031 0.000 1.148 251 D HN 0.411 nan 8.370 nan 0.000 0.464 252 Y N 1.017 121.410 120.300 0.156 0.000 2.581 252 Y HA 0.413 4.963 4.550 -0.000 0.000 0.345 252 Y C -2.011 174.037 175.900 0.247 0.000 1.036 252 Y CA -2.380 55.852 58.100 0.220 0.000 1.042 252 Y CB 1.241 39.892 38.460 0.319 0.000 1.289 252 Y HN 0.269 nan 8.280 nan 0.000 0.471 253 P HA 0.001 nan 4.420 nan 0.000 0.264 253 P C 0.153 177.596 177.300 0.238 0.000 1.183 253 P CA 0.373 63.650 63.100 0.294 0.000 0.763 253 P CB 0.734 32.578 31.700 0.241 0.000 0.807 254 D N 2.878 123.344 120.400 0.110 0.000 2.309 254 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 254 D C 1.724 178.030 176.300 0.010 0.000 0.968 254 D CA 0.908 54.949 54.000 0.069 0.000 0.882 254 D CB 0.083 40.904 40.800 0.035 0.000 0.918 254 D HN 0.536 nan 8.370 nan 0.000 0.503 255 R N 0.156 120.605 120.500 -0.085 0.000 2.115 255 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 255 R C 1.680 177.873 176.300 -0.179 0.000 1.111 255 R CA 1.055 57.046 56.100 -0.183 0.000 0.976 255 R CB -0.822 29.294 30.300 -0.307 0.000 0.870 255 R HN 0.156 nan 8.270 nan 0.000 0.445 256 Y N 1.147 121.483 120.300 0.061 0.000 2.509 256 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 256 Y C 0.151 176.007 175.900 -0.074 0.000 1.133 256 Y CA 0.811 58.917 58.100 0.009 0.000 1.283 256 Y CB -0.479 38.033 38.460 0.087 0.000 1.001 256 Y HN 0.234 nan 8.280 nan 0.000 0.555 257 D N 0.235 120.681 120.400 0.077 0.000 2.737 257 D HA -0.198 4.442 4.640 -0.000 0.000 0.238 257 D C -0.929 175.308 176.300 -0.104 0.000 1.157 257 D CA 0.240 54.230 54.000 -0.016 0.000 0.694 257 D CB -1.076 39.702 40.800 -0.037 0.000 1.021 257 D HN 0.219 nan 8.370 nan 0.000 0.420 258 L N 0.757 121.906 121.223 -0.123 0.000 2.375 258 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 258 L C -1.318 175.274 176.870 -0.463 0.000 1.107 258 L CA -1.866 52.756 54.840 -0.364 0.000 0.806 258 L CB 0.718 42.596 42.059 -0.302 0.000 1.146 258 L HN 0.116 nan 8.230 nan 0.000 0.447 259 P HA 0.122 nan 4.420 nan 0.000 0.271 259 P C -1.295 175.655 177.300 -0.583 0.000 1.216 259 P CA -0.332 62.343 63.100 -0.709 0.000 0.771 259 P CB 0.707 31.868 31.700 -0.898 0.000 0.864 260 K N 3.782 124.031 120.400 -0.252 0.000 2.540 260 K HA 0.329 4.648 4.320 -0.000 0.000 0.218 260 K C -1.739 174.848 176.600 -0.021 0.000 1.017 260 K CA -1.354 54.889 56.287 -0.074 0.000 1.029 260 K CB 0.909 33.403 32.500 -0.011 0.000 1.348 260 K HN 0.480 nan 8.250 nan 0.000 0.508 261 P HA 0.259 nan 4.420 nan 0.000 0.277 261 P C -2.579 174.757 177.300 0.059 0.000 1.271 261 P CA -1.214 61.919 63.100 0.056 0.000 0.795 261 P CB -0.181 31.594 31.700 0.125 0.000 1.101 262 P HA 0.014 nan 4.420 nan 0.000 0.264 262 P C 0.987 178.296 177.300 0.016 0.000 1.193 262 P CA 0.212 63.325 63.100 0.023 0.000 0.763 262 P CB 0.446 32.153 31.700 0.012 0.000 0.810 263 M N 1.236 120.838 119.600 0.004 0.000 2.447 263 M HA 0.136 4.616 4.480 -0.000 0.000 0.264 263 M C 1.187 177.441 176.300 -0.076 0.000 1.095 263 M CA 0.949 56.240 55.300 -0.015 0.000 1.125 263 M CB -0.935 31.664 32.600 -0.002 0.000 1.389 263 M HN 0.439 nan 8.290 nan 0.000 0.459 264 G N 2.180 110.924 108.800 -0.094 0.000 2.596 264 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.295 264 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.295 264 G C -2.408 172.342 174.900 -0.250 0.000 1.240 264 G CA 0.109 45.103 45.100 -0.176 0.000 0.985 264 G HN 0.478 nan 8.290 nan 0.000 0.555 265 P HA 0.395 nan 4.420 nan 0.000 0.272 265 P C 1.462 178.490 177.300 -0.452 0.000 1.230 265 P CA 0.546 63.337 63.100 -0.514 0.000 0.788 265 P CB 0.714 31.812 31.700 -1.004 0.000 0.949 266 L N -0.341 120.615 121.223 -0.446 0.000 6.328 266 L HA -0.367 3.972 4.340 -0.000 0.000 0.053 266 L C 1.963 178.554 176.870 -0.464 0.000 2.032 266 L CA 1.313 55.789 54.840 -0.608 0.000 1.701 266 L CB -1.886 39.639 42.059 -0.889 0.000 2.706 266 L HN 0.293 nan 8.230 nan 0.000 1.012 267 F N -0.090 119.776 119.950 -0.141 0.000 2.641 267 F HA 0.109 4.635 4.527 -0.001 0.000 0.298 267 F C 1.343 177.074 175.800 -0.115 0.000 1.146 267 F CA 0.155 58.092 58.000 -0.104 0.000 1.464 267 F CB -0.630 38.321 39.000 -0.082 0.000 1.101 267 F HN 0.070 nan 8.300 nan 0.000 0.585 268 L N 1.317 122.486 121.223 -0.090 0.000 2.584 268 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 268 L C 0.959 177.798 176.870 -0.051 0.000 1.195 268 L CA -0.534 54.226 54.840 -0.134 0.000 0.920 268 L CB -0.093 41.815 42.059 -0.252 0.000 1.173 268 L HN 0.149 nan 8.230 nan 0.000 0.489 269 A N 3.896 126.722 122.820 0.009 0.000 2.555 269 A HA -0.034 4.286 4.320 -0.000 0.000 0.233 269 A C 0.141 177.733 177.584 0.014 0.000 1.060 269 A CA -0.198 51.860 52.037 0.036 0.000 0.759 269 A CB 0.121 19.166 19.000 0.075 0.000 0.995 269 A HN 0.802 nan 8.150 nan 0.000 0.506 270 D N 0.000 120.409 120.400 0.016 0.000 6.856 270 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 270 D CA 0.000 54.007 54.000 0.011 0.000 0.868 270 D CB 0.000 40.808 40.800 0.013 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683