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 3c37_1_B DATA FIRST_RESID 9 DATA SEQUENCE KGFNXISIEQ EKELGNKFAV EIEKQQQPVN DPEVQRYVDK VGKRLLSGAR DATA SEQUENCE AVEFDYVFKV VKDDSVNAFA IPGGRVYVHT GLLKAADNET ELAGVLAHEI DATA SEQUENCE NHAVARHGTR QXTQEYGYSL VLSLVLGXXX NXLAQLAGQL FGKAGXXSYS DATA SEQUENCE REYENQADFL GVETXYKAGY NPNGLTSFFQ KLNAXXXXXX XXXXXXXXTH DATA SEQUENCE PLTSERIQRV QAEIAKLPPQ RYLTDETEFK KIKGRLKLE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.715 176.600 0.192 0.000 0.988 9 K CA 0.000 56.364 56.287 0.129 0.000 0.838 9 K CB 0.000 32.540 32.500 0.067 0.000 1.064 10 G N 1.271 110.118 108.800 0.077 0.000 2.467 10 G HA2 0.476 4.547 3.960 0.184 0.000 0.257 10 G HA3 0.476 4.547 3.960 0.184 0.000 0.257 10 G C -0.356 174.586 174.900 0.071 0.000 1.227 10 G CA 0.010 45.073 45.100 -0.062 0.000 0.835 10 G HN 0.225 nan 8.290 nan 0.000 0.556 11 F N -0.490 119.492 119.950 0.053 0.000 2.662 11 F HA 0.572 5.208 4.527 0.182 0.000 0.312 11 F C -0.423 175.402 175.800 0.043 0.000 1.113 11 F CA -1.813 56.221 58.000 0.058 0.000 0.951 11 F CB 0.987 40.048 39.000 0.101 0.000 1.344 11 F HN 0.444 nan 8.300 nan 0.000 0.462 15 S N 2.865 118.664 115.700 0.166 0.000 2.600 15 S HA 0.408 4.989 4.470 0.184 0.000 0.265 15 S C 1.174 175.853 174.600 0.131 0.000 1.325 15 S CA -0.740 57.533 58.200 0.122 0.000 1.002 15 S CB 1.064 64.319 63.200 0.092 0.000 0.921 15 S HN 0.593 nan 8.310 nan 0.000 0.554 16 I N 1.168 121.792 120.570 0.090 0.000 2.194 16 I HA -0.146 4.134 4.170 0.184 0.000 0.246 16 I C 2.560 178.760 176.117 0.139 0.000 1.093 16 I CA 1.584 62.931 61.300 0.078 0.000 1.355 16 I CB -1.573 36.349 38.000 -0.131 0.000 1.046 16 I HN 0.725 nan 8.210 nan 0.000 0.413 17 E N 0.473 120.719 120.200 0.077 0.000 2.077 17 E HA -0.211 4.249 4.350 0.184 0.000 0.193 17 E C 2.186 178.848 176.600 0.104 0.000 0.989 17 E CA 1.004 57.452 56.400 0.081 0.000 0.800 17 E CB -0.225 29.503 29.700 0.046 0.000 0.746 17 E HN 0.601 nan 8.360 nan 0.000 0.452 18 Q N 0.309 120.171 119.800 0.104 0.000 2.119 18 Q HA -0.155 4.295 4.340 0.184 0.000 0.201 18 Q C 2.162 178.228 176.000 0.111 0.000 0.972 18 Q CA 1.300 57.159 55.803 0.093 0.000 0.847 18 Q CB -0.064 28.727 28.738 0.088 0.000 0.903 18 Q HN 0.318 nan 8.270 nan 0.000 0.433 19 E N 1.164 121.464 120.200 0.165 0.000 2.150 19 E HA -0.223 4.237 4.350 0.184 0.000 0.193 19 E C 1.903 178.566 176.600 0.105 0.000 0.985 19 E CA 0.873 57.367 56.400 0.157 0.000 0.814 19 E CB 0.095 29.932 29.700 0.228 0.000 0.752 19 E HN 0.141 nan 8.360 nan 0.000 0.466 20 K N 0.702 121.225 120.400 0.206 0.000 2.044 20 K HA -0.286 4.145 4.320 0.184 0.000 0.210 20 K C 2.120 178.747 176.600 0.046 0.000 1.049 20 K CA 1.986 58.350 56.287 0.128 0.000 0.927 20 K CB -0.110 32.502 32.500 0.188 0.000 0.713 20 K HN -0.008 nan 8.250 nan 0.000 0.443 21 E N 0.945 121.180 120.200 0.058 0.000 2.072 21 E HA -0.149 4.312 4.350 0.184 0.000 0.191 21 E C 1.968 178.584 176.600 0.027 0.000 0.985 21 E CA 0.985 57.405 56.400 0.032 0.000 0.801 21 E CB -0.280 29.437 29.700 0.028 0.000 0.750 21 E HN 0.372 nan 8.360 nan 0.000 0.452 22 L N -0.261 120.993 121.223 0.050 0.000 2.042 22 L HA -0.125 4.326 4.340 0.184 0.000 0.210 22 L C 2.213 179.181 176.870 0.164 0.000 1.076 22 L CA 1.921 56.815 54.840 0.090 0.000 0.749 22 L CB -0.881 41.267 42.059 0.148 0.000 0.893 22 L HN 0.426 nan 8.230 nan 0.000 0.432 23 G N -0.549 108.303 108.800 0.088 0.000 2.422 23 G HA2 -0.289 3.782 3.960 0.184 0.000 0.218 23 G HA3 -0.289 3.782 3.960 0.184 0.000 0.218 23 G C 1.277 176.206 174.900 0.049 0.000 1.146 23 G CA 0.633 45.759 45.100 0.043 0.000 0.769 23 G HN 0.377 nan 8.290 nan 0.000 0.547 24 N N 0.993 119.702 118.700 0.015 0.000 2.069 24 N HA -0.085 4.766 4.740 0.184 0.000 0.191 24 N C 2.155 177.679 175.510 0.023 0.000 1.031 24 N CA 1.169 54.225 53.050 0.011 0.000 0.852 24 N CB -0.296 38.191 38.487 0.001 0.000 1.018 24 N HN 0.379 nan 8.380 nan 0.000 0.423 25 K N -0.283 120.118 120.400 0.001 0.000 2.026 25 K HA -0.052 4.378 4.320 0.184 0.000 0.208 25 K C 1.987 178.563 176.600 -0.041 0.000 1.048 25 K CA 0.881 57.135 56.287 -0.057 0.000 0.929 25 K CB -0.313 32.102 32.500 -0.143 0.000 0.713 25 K HN 0.065 nan 8.250 nan 0.000 0.439 26 F N 1.367 121.314 119.950 -0.006 0.000 2.171 26 F HA -0.195 4.453 4.527 0.202 0.000 0.300 26 F C 2.511 178.312 175.800 0.003 0.000 1.090 26 F CA 1.303 59.306 58.000 0.004 0.000 1.293 26 F CB -0.595 38.391 39.000 -0.023 0.000 1.013 26 F HN 0.045 nan 8.300 nan 0.000 0.486 27 A N -0.343 122.599 122.820 0.203 0.000 1.877 27 A HA -0.148 4.282 4.320 0.184 0.000 0.216 27 A C 2.374 180.043 177.584 0.143 0.000 1.186 27 A CA 2.025 54.176 52.037 0.191 0.000 0.620 27 A CB -1.248 17.833 19.000 0.134 0.000 0.822 27 A HN 0.162 nan 8.150 nan 0.000 0.443 28 V N -0.030 119.937 119.914 0.087 0.000 2.407 28 V HA -0.223 4.008 4.120 0.184 0.000 0.248 28 V C 2.592 178.717 176.094 0.051 0.000 1.055 28 V CA 2.420 64.754 62.300 0.057 0.000 1.049 28 V CB -0.673 31.166 31.823 0.026 0.000 0.662 28 V HN 0.726 nan 8.190 nan 0.000 0.455 29 E N 0.556 120.786 120.200 0.050 0.000 2.047 29 E HA -0.158 4.302 4.350 0.184 0.000 0.191 29 E C 1.960 178.602 176.600 0.070 0.000 0.987 29 E CA 1.469 57.895 56.400 0.044 0.000 0.799 29 E CB -0.344 29.368 29.700 0.020 0.000 0.752 29 E HN 0.584 nan 8.360 nan 0.000 0.449 30 I N 0.745 121.375 120.570 0.099 0.000 2.286 30 I HA -0.235 4.046 4.170 0.184 0.000 0.248 30 I C 2.048 178.176 176.117 0.019 0.000 1.115 30 I CA 1.423 62.756 61.300 0.055 0.000 1.392 30 I CB -0.257 37.730 38.000 -0.022 0.000 1.065 30 I HN 0.164 nan 8.210 nan 0.000 0.418 31 E N 0.673 120.898 120.200 0.043 0.000 2.347 31 E HA -0.170 4.290 4.350 0.184 0.000 0.196 31 E C 1.913 178.543 176.600 0.049 0.000 1.008 31 E CA 0.525 56.963 56.400 0.063 0.000 0.852 31 E CB 0.039 29.807 29.700 0.112 0.000 0.783 31 E HN 0.448 nan 8.360 nan 0.000 0.505 32 K N 0.397 120.820 120.400 0.040 0.000 2.209 32 K HA -0.100 4.330 4.320 0.184 0.000 0.204 32 K C 1.677 178.292 176.600 0.026 0.000 1.048 32 K CA 0.775 57.080 56.287 0.030 0.000 0.940 32 K CB 0.159 32.672 32.500 0.023 0.000 0.729 32 K HN 0.031 nan 8.250 nan 0.000 0.451 33 Q N 0.287 120.103 119.800 0.027 0.000 2.282 33 Q HA 0.115 4.566 4.340 0.184 0.000 0.206 33 Q C -0.160 175.854 176.000 0.024 0.000 0.878 33 Q CA 0.319 56.136 55.803 0.023 0.000 0.944 33 Q CB 1.021 29.773 28.738 0.022 0.000 1.100 33 Q HN 0.391 nan 8.270 nan 0.000 0.509 34 Q N 0.442 120.260 119.800 0.031 0.000 2.226 34 Q HA 0.300 4.750 4.340 0.184 0.000 0.256 34 Q C -0.445 175.574 176.000 0.032 0.000 0.962 34 Q CA -0.579 55.245 55.803 0.035 0.000 0.887 34 Q CB 1.263 30.036 28.738 0.058 0.000 1.282 34 Q HN -0.090 nan 8.270 nan 0.000 0.449 35 Q N 2.486 122.299 119.800 0.022 0.000 2.398 35 Q HA 0.345 4.795 4.340 0.184 0.000 0.251 35 Q C -2.352 173.669 176.000 0.035 0.000 0.999 35 Q CA -2.066 53.750 55.803 0.023 0.000 0.874 35 Q CB 0.901 29.645 28.738 0.009 0.000 1.215 35 Q HN 0.371 nan 8.270 nan 0.000 0.470 36 P HA 0.087 nan 4.420 nan 0.000 0.275 36 P C -0.146 177.181 177.300 0.045 0.000 1.228 36 P CA -0.350 62.785 63.100 0.058 0.000 0.786 36 P CB 0.950 32.686 31.700 0.059 0.000 0.927 37 V N 3.951 123.895 119.914 0.050 0.000 2.470 37 V HA 0.045 4.276 4.120 0.184 0.000 0.276 37 V C 1.387 177.504 176.094 0.037 0.000 1.040 37 V CA 0.170 62.494 62.300 0.040 0.000 1.008 37 V CB -0.246 31.604 31.823 0.045 0.000 0.990 37 V HN 0.503 nan 8.190 nan 0.000 0.477 38 N N 2.700 121.417 118.700 0.028 0.000 2.276 38 N HA 0.049 4.899 4.740 0.184 0.000 0.212 38 N C 0.070 175.593 175.510 0.022 0.000 1.127 38 N CA 0.009 53.074 53.050 0.025 0.000 0.834 38 N CB 0.213 38.712 38.487 0.021 0.000 1.014 38 N HN 0.661 nan 8.380 nan 0.000 0.491 39 D N 1.112 121.526 120.400 0.024 0.000 2.396 39 D HA 0.218 4.969 4.640 0.184 0.000 0.225 39 D C -1.697 174.618 176.300 0.025 0.000 1.121 39 D CA -2.116 51.896 54.000 0.020 0.000 0.853 39 D CB 1.853 42.662 40.800 0.015 0.000 1.043 39 D HN -0.055 nan 8.370 nan 0.000 0.500 40 P HA -0.130 nan 4.420 nan 0.000 0.217 40 P C 1.099 178.419 177.300 0.033 0.000 1.148 40 P CA 0.903 64.019 63.100 0.027 0.000 0.828 40 P CB 0.480 32.193 31.700 0.020 0.000 0.783 41 E N -0.594 119.622 120.200 0.027 0.000 2.047 41 E HA -0.093 4.368 4.350 0.184 0.000 0.191 41 E C 2.041 178.676 176.600 0.059 0.000 0.987 41 E CA 1.137 57.557 56.400 0.032 0.000 0.799 41 E CB -0.663 29.041 29.700 0.007 0.000 0.752 41 E HN 0.103 nan 8.360 nan 0.000 0.449 42 V N 1.418 121.361 119.914 0.048 0.000 2.343 42 V HA -0.252 3.979 4.120 0.184 0.000 0.247 42 V C 2.493 178.651 176.094 0.106 0.000 1.051 42 V CA 1.721 64.068 62.300 0.079 0.000 1.036 42 V CB -0.509 31.342 31.823 0.046 0.000 0.654 42 V HN 0.168 nan 8.190 nan 0.000 0.451 43 Q N 0.726 120.569 119.800 0.071 0.000 2.061 43 Q HA -0.220 4.230 4.340 0.184 0.000 0.204 43 Q C 2.370 178.402 176.000 0.055 0.000 0.984 43 Q CA 2.065 57.904 55.803 0.060 0.000 0.846 43 Q CB -0.495 28.271 28.738 0.046 0.000 0.902 43 Q HN 0.571 nan 8.270 nan 0.000 0.421 44 R N -1.281 119.257 120.500 0.063 0.000 2.092 44 R HA -0.184 4.266 4.340 0.184 0.000 0.231 44 R C 2.148 178.484 176.300 0.059 0.000 1.119 44 R CA 1.403 57.535 56.100 0.053 0.000 0.970 44 R CB -0.464 29.871 30.300 0.058 0.000 0.864 44 R HN 0.421 nan 8.270 nan 0.000 0.440 45 Y N 0.879 121.169 120.300 -0.016 0.000 2.133 45 Y HA -0.174 4.490 4.550 0.189 0.000 0.287 45 Y C 2.043 177.914 175.900 -0.047 0.000 1.134 45 Y CA 1.662 59.751 58.100 -0.019 0.000 1.133 45 Y CB -0.485 37.968 38.460 -0.011 0.000 0.987 45 Y HN -0.167 nan 8.280 nan 0.000 0.502 46 V N 0.757 120.572 119.914 -0.165 0.000 2.343 46 V HA -0.300 3.930 4.120 0.184 0.000 0.247 46 V C 2.081 177.930 176.094 -0.407 0.000 1.051 46 V CA 2.179 64.294 62.300 -0.309 0.000 1.036 46 V CB -0.774 30.999 31.823 -0.083 0.000 0.654 46 V HN 0.368 nan 8.190 nan 0.000 0.451 47 D N -0.059 120.212 120.400 -0.215 0.000 2.133 47 D HA -0.220 4.530 4.640 0.184 0.000 0.195 47 D C 2.159 178.303 176.300 -0.260 0.000 0.997 47 D CA 1.668 55.562 54.000 -0.176 0.000 0.840 47 D CB -0.215 40.573 40.800 -0.019 0.000 0.947 47 D HN 0.458 nan 8.370 nan 0.000 0.452 48 K N 0.577 120.833 120.400 -0.240 0.000 2.001 48 K HA -0.095 4.336 4.320 0.184 0.000 0.208 48 K C 2.037 178.474 176.600 -0.272 0.000 1.048 48 K CA 0.880 57.046 56.287 -0.202 0.000 0.932 48 K CB -0.055 32.365 32.500 -0.132 0.000 0.715 48 K HN -0.050 nan 8.250 nan 0.000 0.437 49 V N 1.075 120.738 119.914 -0.418 0.000 2.343 49 V HA -0.186 4.045 4.120 0.184 0.000 0.247 49 V C 2.483 178.330 176.094 -0.411 0.000 1.051 49 V CA 2.115 64.194 62.300 -0.367 0.000 1.036 49 V CB -1.025 30.498 31.823 -0.500 0.000 0.654 49 V HN 0.629 nan 8.190 nan 0.000 0.451 50 G N -0.301 108.058 108.800 -0.736 0.000 2.459 50 G HA2 -0.346 3.725 3.960 0.184 0.000 0.217 50 G HA3 -0.346 3.725 3.960 0.184 0.000 0.217 50 G C 1.644 176.275 174.900 -0.448 0.000 1.183 50 G CA 1.206 45.634 45.100 -1.120 0.000 0.776 50 G HN 0.488 nan 8.290 nan 0.000 0.552 51 K N 0.414 120.643 120.400 -0.286 0.000 2.063 51 K HA -0.131 4.300 4.320 0.184 0.000 0.208 51 K C 2.535 179.079 176.600 -0.092 0.000 1.048 51 K CA 1.392 57.623 56.287 -0.092 0.000 0.928 51 K CB -0.209 32.255 32.500 -0.062 0.000 0.713 51 K HN 0.284 nan 8.250 nan 0.000 0.442 52 R N 0.633 121.068 120.500 -0.109 0.000 2.091 52 R HA -0.114 4.337 4.340 0.184 0.000 0.238 52 R C 2.350 178.626 176.300 -0.040 0.000 1.136 52 R CA 1.468 57.528 56.100 -0.067 0.000 0.959 52 R CB -0.224 30.053 30.300 -0.038 0.000 0.856 52 R HN 0.229 nan 8.270 nan 0.000 0.437 53 L N 0.398 121.596 121.223 -0.042 0.000 2.093 53 L HA -0.150 4.300 4.340 0.184 0.000 0.208 53 L C 2.395 179.228 176.870 -0.062 0.000 1.085 53 L CA 0.919 55.743 54.840 -0.027 0.000 0.755 53 L CB -0.309 41.715 42.059 -0.059 0.000 0.904 53 L HN 0.267 nan 8.230 nan 0.000 0.435 54 L N -0.276 120.893 121.223 -0.089 0.000 2.131 54 L HA -0.206 4.245 4.340 0.184 0.000 0.210 54 L C 2.825 179.638 176.870 -0.095 0.000 1.092 54 L CA 1.450 56.210 54.840 -0.134 0.000 0.759 54 L CB -0.500 41.464 42.059 -0.159 0.000 0.903 54 L HN 0.411 nan 8.230 nan 0.000 0.435 55 S N -0.667 114.991 115.700 -0.069 0.000 2.447 55 S HA -0.091 4.489 4.470 0.184 0.000 0.233 55 S C 1.807 176.377 174.600 -0.050 0.000 1.006 55 S CA 0.924 59.090 58.200 -0.056 0.000 0.957 55 S CB -0.471 62.696 63.200 -0.055 0.000 0.773 55 S HN 0.427 nan 8.310 nan 0.000 0.507 56 G N 0.405 109.177 108.800 -0.048 0.000 3.042 56 G HA2 0.558 4.628 3.960 0.184 0.000 0.212 56 G HA3 0.558 4.628 3.960 0.184 0.000 0.212 56 G C 0.376 175.258 174.900 -0.031 0.000 1.166 56 G CA 0.151 45.231 45.100 -0.034 0.000 0.767 56 G HN 0.786 nan 8.290 nan 0.000 0.546 57 A N -0.016 122.774 122.820 -0.050 0.000 2.304 57 A HA 0.602 5.032 4.320 0.184 0.000 0.271 57 A C 1.358 178.923 177.584 -0.031 0.000 1.091 57 A CA -0.518 51.489 52.037 -0.050 0.000 0.812 57 A CB 0.664 19.610 19.000 -0.090 0.000 1.056 57 A HN 0.237 nan 8.150 nan 0.000 0.489 58 R N 0.016 120.506 120.500 -0.016 0.000 2.119 58 R HA 0.190 4.641 4.340 0.184 0.000 0.222 58 R C 0.274 176.571 176.300 -0.006 0.000 1.088 58 R CA 1.244 57.343 56.100 -0.002 0.000 0.984 58 R CB 0.003 30.312 30.300 0.015 0.000 0.884 58 R HN 0.759 nan 8.270 nan 0.000 0.447 59 A N 0.426 123.242 122.820 -0.007 0.000 2.465 59 A HA 0.445 4.875 4.320 0.184 0.000 0.292 59 A C -1.105 176.488 177.584 0.015 0.000 1.041 59 A CA -0.586 51.448 52.037 -0.004 0.000 0.718 59 A CB 1.947 20.944 19.000 -0.004 0.000 1.266 59 A HN -0.042 nan 8.150 nan 0.000 0.403 60 V N 2.985 122.906 119.914 0.012 0.000 2.275 60 V HA 0.319 4.549 4.120 0.184 0.000 0.272 60 V C 0.328 176.462 176.094 0.066 0.000 1.028 60 V CA 0.014 62.360 62.300 0.076 0.000 0.810 60 V CB 0.489 32.317 31.823 0.008 0.000 1.043 60 V HN 1.027 nan 8.190 nan 0.000 0.453 61 E N 2.899 123.105 120.200 0.011 0.000 2.501 61 E HA 0.319 4.779 4.350 0.184 0.000 0.201 61 E C -0.714 175.469 176.600 -0.695 0.000 1.016 61 E CA 0.177 56.365 56.400 -0.353 0.000 0.920 61 E CB 0.639 30.046 29.700 -0.489 0.000 1.023 61 E HN 0.602 nan 8.360 nan 0.000 0.474 62 F N 0.235 120.231 119.950 0.077 0.000 2.620 62 F HA 0.294 4.935 4.527 0.190 0.000 0.320 62 F C -0.125 175.692 175.800 0.029 0.000 1.069 62 F CA -1.405 56.555 58.000 -0.067 0.000 0.953 62 F CB 1.154 39.939 39.000 -0.359 0.000 1.322 62 F HN -0.273 nan 8.300 nan 0.000 0.479 63 D N 1.667 122.169 120.400 0.171 0.000 2.453 63 D HA 0.089 4.839 4.640 0.184 0.000 0.223 63 D C -0.648 175.690 176.300 0.062 0.000 1.183 63 D CA 0.108 54.185 54.000 0.129 0.000 0.933 63 D CB -0.115 40.726 40.800 0.068 0.000 1.038 63 D HN 0.242 nan 8.370 nan 0.000 0.513 64 Y N 0.694 120.984 120.300 -0.017 0.000 2.511 64 Y HA 0.120 4.759 4.550 0.149 0.000 0.332 64 Y C 0.808 176.546 175.900 -0.270 0.000 1.177 64 Y CA 0.006 57.991 58.100 -0.192 0.000 1.422 64 Y CB 0.713 39.050 38.460 -0.206 0.000 1.271 64 Y HN 0.055 nan 8.280 nan 0.000 0.550 65 V N 5.113 124.806 119.914 -0.368 0.000 2.588 65 V HA 0.368 4.599 4.120 0.184 0.000 0.304 65 V C -0.891 174.845 176.094 -0.595 0.000 1.042 65 V CA -1.251 60.858 62.300 -0.318 0.000 0.877 65 V CB 1.434 33.112 31.823 -0.242 0.000 0.996 65 V HN 0.419 nan 8.190 nan 0.000 0.425 66 F N 3.816 123.688 119.950 -0.131 0.000 2.427 66 F HA 0.605 5.207 4.527 0.126 0.000 0.346 66 F C 0.521 176.202 175.800 -0.199 0.000 1.120 66 F CA -0.640 57.256 58.000 -0.174 0.000 1.033 66 F CB 1.600 40.536 39.000 -0.106 0.000 1.126 66 F HN 0.194 nan 8.300 nan 0.000 0.462 67 K N 3.677 123.967 120.400 -0.183 0.000 2.323 67 K HA 0.537 4.967 4.320 0.184 0.000 0.259 67 K C -1.021 175.584 176.600 0.008 0.000 0.947 67 K CA -0.699 55.506 56.287 -0.136 0.000 0.819 67 K CB 2.554 34.863 32.500 -0.317 0.000 1.109 67 K HN 0.330 nan 8.250 nan 0.000 0.429 68 V N 3.282 123.237 119.914 0.068 0.000 2.407 68 V HA 0.282 4.513 4.120 0.184 0.000 0.278 68 V C 0.204 176.371 176.094 0.122 0.000 1.037 68 V CA -0.913 61.451 62.300 0.106 0.000 0.900 68 V CB 1.331 33.208 31.823 0.090 0.000 0.983 68 V HN 0.557 nan 8.190 nan 0.000 0.459 69 V N 2.401 122.408 119.914 0.154 0.000 2.628 69 V HA 0.610 4.840 4.120 0.184 0.000 0.306 69 V C -0.244 175.867 176.094 0.029 0.000 1.045 69 V CA -1.133 61.234 62.300 0.111 0.000 0.905 69 V CB 1.670 33.585 31.823 0.154 0.000 0.997 69 V HN 0.788 nan 8.190 nan 0.000 0.436 70 K N 3.657 124.059 120.400 0.002 0.000 2.278 70 K HA 0.398 4.828 4.320 0.184 0.000 0.289 70 K C -0.819 175.731 176.600 -0.082 0.000 1.080 70 K CA 0.207 56.483 56.287 -0.019 0.000 0.934 70 K CB 0.074 32.573 32.500 -0.002 0.000 1.093 70 K HN 0.871 nan 8.250 nan 0.000 0.459 71 D N 2.432 122.759 120.400 -0.122 0.000 2.688 71 D HA 0.038 4.788 4.640 0.184 0.000 0.210 71 D C -0.363 175.903 176.300 -0.056 0.000 1.333 71 D CA -0.351 53.531 54.000 -0.196 0.000 0.920 71 D CB 1.255 41.674 40.800 -0.636 0.000 1.554 71 D HN 0.321 nan 8.370 nan 0.000 0.579 72 D N 0.744 121.152 120.400 0.013 0.000 2.348 72 D HA -0.058 4.693 4.640 0.184 0.000 0.216 72 D C 0.956 177.335 176.300 0.131 0.000 0.970 72 D CA 0.568 54.610 54.000 0.070 0.000 0.889 72 D CB 0.224 41.054 40.800 0.049 0.000 0.912 72 D HN 0.420 nan 8.370 nan 0.000 0.524 73 S N 0.110 115.917 115.700 0.178 0.000 2.572 73 S HA 0.150 4.730 4.470 0.184 0.000 0.279 73 S C 0.272 175.084 174.600 0.352 0.000 1.341 73 S CA -0.798 57.555 58.200 0.255 0.000 1.043 73 S CB 1.703 65.071 63.200 0.280 0.000 0.887 73 S HN -0.129 nan 8.310 nan 0.000 0.516 74 V N 4.405 124.471 119.914 0.253 0.000 2.370 74 V HA 0.414 4.645 4.120 0.184 0.000 0.257 74 V C 0.255 176.472 176.094 0.205 0.000 1.064 74 V CA -0.246 62.209 62.300 0.257 0.000 0.975 74 V CB -0.803 31.174 31.823 0.257 0.000 1.067 74 V HN 0.911 nan 8.190 nan 0.000 0.485 75 N N 2.910 121.672 118.700 0.104 0.000 2.710 75 N HA 0.813 5.663 4.740 0.184 0.000 0.257 75 N C -1.317 174.151 175.510 -0.069 0.000 1.327 75 N CA -0.097 52.932 53.050 -0.035 0.000 0.861 75 N CB 2.547 40.900 38.487 -0.224 0.000 1.532 75 N HN 0.644 nan 8.380 nan 0.000 0.499 76 A N 0.914 123.784 122.820 0.082 0.000 2.549 76 A HA 0.814 5.245 4.320 0.184 0.000 0.297 76 A C -1.837 175.935 177.584 0.312 0.000 1.061 76 A CA -0.592 51.506 52.037 0.102 0.000 0.690 76 A CB 0.780 19.814 19.000 0.058 0.000 1.287 76 A HN 0.601 nan 8.150 nan 0.000 0.402 77 F N -0.741 119.314 119.950 0.175 0.000 2.628 77 F HA 0.815 5.445 4.527 0.172 0.000 0.309 77 F C -0.216 175.714 175.800 0.217 0.000 1.108 77 F CA -0.887 57.262 58.000 0.248 0.000 0.971 77 F CB 1.102 40.263 39.000 0.269 0.000 1.279 77 F HN 0.882 nan 8.300 nan 0.000 0.441 78 A N 4.028 127.044 122.820 0.328 0.000 2.306 78 A HA 0.828 5.258 4.320 0.184 0.000 0.314 78 A C -0.243 177.412 177.584 0.119 0.000 1.164 78 A CA -0.703 51.410 52.037 0.127 0.000 0.822 78 A CB 0.512 19.588 19.000 0.126 0.000 1.130 78 A HN 1.073 nan 8.150 nan 0.000 0.496 79 I N -0.650 119.845 120.570 -0.125 0.000 2.947 79 I HA 0.679 4.959 4.170 0.184 0.000 0.314 79 I C -2.684 173.258 176.117 -0.291 0.000 1.028 79 I CA -3.073 57.987 61.300 -0.401 0.000 1.077 79 I CB 1.331 38.935 38.000 -0.660 0.000 1.274 79 I HN 0.264 nan 8.210 nan 0.000 0.485 80 P HA 0.130 nan 4.420 nan 0.000 0.266 80 P C 0.485 177.528 177.300 -0.427 0.000 1.193 80 P CA 1.073 64.028 63.100 -0.241 0.000 0.770 80 P CB 0.442 32.098 31.700 -0.073 0.000 0.836 81 G N 1.452 109.763 108.800 -0.814 0.000 2.136 81 G HA2 -0.031 4.040 3.960 0.184 0.000 0.242 81 G HA3 -0.031 4.040 3.960 0.184 0.000 0.242 81 G C 0.747 174.869 174.900 -1.295 0.000 0.989 81 G CA 0.286 44.643 45.100 -1.238 0.000 0.682 81 G HN 1.082 nan 8.290 nan 0.000 0.522 82 G N -1.361 106.711 108.800 -1.212 0.000 2.137 82 G HA2 -0.198 3.873 3.960 0.184 0.000 0.237 82 G HA3 -0.198 3.873 3.960 0.184 0.000 0.237 82 G C 0.176 174.549 174.900 -0.878 0.000 1.002 82 G CA 0.805 45.124 45.100 -1.302 0.000 0.702 82 G HN 1.108 nan 8.290 nan 0.000 0.515 83 R N -0.431 119.705 120.500 -0.607 0.000 2.255 83 R HA 0.590 5.041 4.340 0.184 0.000 0.326 83 R C -0.418 175.559 176.300 -0.539 0.000 0.986 83 R CA -0.651 55.114 56.100 -0.558 0.000 0.847 83 R CB 2.225 32.264 30.300 -0.436 0.000 1.111 83 R HN 0.091 nan 8.270 nan 0.000 0.452 84 V N 4.543 124.066 119.914 -0.651 0.000 2.444 84 V HA 0.316 4.546 4.120 0.184 0.000 0.294 84 V C -0.927 174.828 176.094 -0.565 0.000 1.022 84 V CA -0.895 61.133 62.300 -0.454 0.000 0.850 84 V CB 1.110 32.781 31.823 -0.253 0.000 0.992 84 V HN 0.602 nan 8.190 nan 0.000 0.426 85 Y N 3.206 123.191 120.300 -0.525 0.000 2.323 85 Y HA 0.653 5.299 4.550 0.160 0.000 0.331 85 Y C 0.138 175.844 175.900 -0.325 0.000 1.092 85 Y CA -0.718 57.056 58.100 -0.544 0.000 1.150 85 Y CB 1.877 39.676 38.460 -1.101 0.000 1.200 85 Y HN 0.360 nan 8.280 nan 0.000 0.472 86 V N 3.353 123.308 119.914 0.068 0.000 2.482 86 V HA 0.238 4.469 4.120 0.184 0.000 0.295 86 V C -0.423 175.834 176.094 0.272 0.000 1.026 86 V CA -1.061 61.314 62.300 0.125 0.000 0.856 86 V CB 0.879 32.761 31.823 0.099 0.000 1.001 86 V HN 0.828 nan 8.190 nan 0.000 0.424 87 H N 2.484 121.637 119.070 0.138 0.000 2.652 87 H HA 0.094 4.775 4.556 0.208 0.000 0.349 87 H C 1.392 176.789 175.328 0.115 0.000 1.099 87 H CA 0.242 56.377 56.048 0.146 0.000 1.417 87 H CB 1.774 31.641 29.762 0.177 0.000 1.457 87 H HN 0.875 nan 8.280 nan 0.000 0.568 88 T N -0.001 114.663 114.554 0.184 0.000 2.759 88 T HA -0.192 4.268 4.350 0.184 0.000 0.269 88 T C 2.320 177.102 174.700 0.136 0.000 1.042 88 T CA 0.999 63.171 62.100 0.120 0.000 1.140 88 T CB -0.736 68.171 68.868 0.064 0.000 0.864 88 T HN 0.748 nan 8.240 nan 0.000 0.455 89 G N 1.693 110.594 108.800 0.170 0.000 2.503 89 G HA2 -0.188 3.883 3.960 0.184 0.000 0.221 89 G HA3 -0.188 3.883 3.960 0.184 0.000 0.221 89 G C 1.452 176.481 174.900 0.214 0.000 1.131 89 G CA 1.176 46.386 45.100 0.183 0.000 0.756 89 G HN 0.543 nan 8.290 nan 0.000 0.572 90 L N 0.046 121.411 121.223 0.237 0.000 2.056 90 L HA 0.177 4.627 4.340 0.184 0.000 0.207 90 L C 2.639 179.617 176.870 0.180 0.000 1.078 90 L CA 1.369 56.337 54.840 0.214 0.000 0.749 90 L CB -0.444 41.693 42.059 0.131 0.000 0.901 90 L HN 0.196 nan 8.230 nan 0.000 0.433 91 L N -0.462 120.855 121.223 0.155 0.000 2.083 91 L HA -0.201 4.250 4.340 0.184 0.000 0.209 91 L C 2.565 179.512 176.870 0.128 0.000 1.083 91 L CA 1.497 56.425 54.840 0.148 0.000 0.752 91 L CB -0.479 41.635 42.059 0.091 0.000 0.899 91 L HN 0.241 nan 8.230 nan 0.000 0.433 92 K N -0.612 119.855 120.400 0.110 0.000 2.155 92 K HA -0.030 4.401 4.320 0.184 0.000 0.203 92 K C 2.117 178.810 176.600 0.154 0.000 1.052 92 K CA 1.052 57.392 56.287 0.088 0.000 0.948 92 K CB -0.089 32.451 32.500 0.066 0.000 0.728 92 K HN 0.280 nan 8.250 nan 0.000 0.448 93 A N 1.657 124.612 122.820 0.224 0.000 1.970 93 A HA 0.151 4.581 4.320 0.184 0.000 0.216 93 A C 1.192 179.015 177.584 0.400 0.000 1.170 93 A CA 0.554 52.756 52.037 0.276 0.000 0.645 93 A CB -0.204 18.985 19.000 0.316 0.000 0.816 93 A HN 0.265 nan 8.150 nan 0.000 0.447 94 A N 0.321 123.425 122.820 0.473 0.000 2.511 94 A HA 0.297 4.728 4.320 0.184 0.000 0.242 94 A C 0.504 178.328 177.584 0.400 0.000 1.069 94 A CA 0.137 52.442 52.037 0.447 0.000 0.763 94 A CB 0.129 19.283 19.000 0.258 0.000 1.001 94 A HN 0.332 nan 8.150 nan 0.000 0.498 95 D N 0.403 120.950 120.400 0.245 0.000 2.289 95 D HA 0.009 4.760 4.640 0.184 0.000 0.207 95 D C 0.340 176.667 176.300 0.045 0.000 0.966 95 D CA 1.152 55.258 54.000 0.177 0.000 0.868 95 D CB 0.151 41.014 40.800 0.106 0.000 0.943 95 D HN 0.847 nan 8.370 nan 0.000 0.514 96 N N -1.220 117.259 118.700 -0.369 0.000 3.046 96 N HA 0.006 4.857 4.740 0.184 0.000 0.243 96 N C 0.349 175.092 175.510 -1.279 0.000 1.452 96 N CA -0.526 51.999 53.050 -0.875 0.000 0.882 96 N CB 1.808 40.102 38.487 -0.321 0.000 1.425 96 N HN -0.268 nan 8.380 nan 0.000 0.517 97 E N 0.239 119.773 120.200 -1.111 0.000 2.204 97 E HA -0.117 4.344 4.350 0.184 0.000 0.195 97 E C 0.787 177.127 176.600 -0.433 0.000 0.990 97 E CA 1.801 57.853 56.400 -0.580 0.000 0.821 97 E CB -0.001 29.652 29.700 -0.080 0.000 0.750 97 E HN 0.630 nan 8.360 nan 0.000 0.477 98 T N 0.769 115.120 114.554 -0.339 0.000 2.708 98 T HA -0.149 4.311 4.350 0.184 0.000 0.266 98 T C 1.478 175.979 174.700 -0.332 0.000 1.037 98 T CA 1.461 63.368 62.100 -0.322 0.000 1.146 98 T CB -0.191 68.604 68.868 -0.121 0.000 0.865 98 T HN 0.290 nan 8.240 nan 0.000 0.435 99 E N 0.579 120.626 120.200 -0.255 0.000 2.038 99 E HA -0.136 4.325 4.350 0.184 0.000 0.195 99 E C 2.180 178.557 176.600 -0.372 0.000 1.000 99 E CA 1.037 57.319 56.400 -0.196 0.000 0.803 99 E CB -0.311 29.380 29.700 -0.017 0.000 0.750 99 E HN 0.228 nan 8.360 nan 0.000 0.448 100 L N 1.062 122.066 121.223 -0.365 0.000 2.012 100 L HA -0.191 4.260 4.340 0.184 0.000 0.210 100 L C 2.204 178.865 176.870 -0.349 0.000 1.073 100 L CA 2.293 56.941 54.840 -0.320 0.000 0.748 100 L CB -0.663 41.343 42.059 -0.088 0.000 0.891 100 L HN 0.058 nan 8.230 nan 0.000 0.431 101 A N -0.496 122.056 122.820 -0.447 0.000 1.930 101 A HA -0.023 4.408 4.320 0.184 0.000 0.217 101 A C 2.363 179.724 177.584 -0.371 0.000 1.175 101 A CA 1.414 53.133 52.037 -0.530 0.000 0.627 101 A CB -1.637 16.706 19.000 -1.094 0.000 0.815 101 A HN 0.565 nan 8.150 nan 0.000 0.443 102 G N -0.252 108.352 108.800 -0.326 0.000 2.491 102 G HA2 -0.222 3.849 3.960 0.184 0.000 0.218 102 G HA3 -0.222 3.849 3.960 0.184 0.000 0.218 102 G C 1.541 176.353 174.900 -0.146 0.000 1.180 102 G CA 1.475 46.459 45.100 -0.194 0.000 0.774 102 G HN 0.333 nan 8.290 nan 0.000 0.562 103 V N 0.975 120.759 119.914 -0.216 0.000 2.295 103 V HA -0.121 4.109 4.120 0.184 0.000 0.246 103 V C 2.940 178.985 176.094 -0.082 0.000 1.049 103 V CA 1.586 63.782 62.300 -0.173 0.000 1.024 103 V CB -0.455 31.180 31.823 -0.312 0.000 0.648 103 V HN 0.358 nan 8.190 nan 0.000 0.447 104 L N 0.040 121.193 121.223 -0.117 0.000 2.083 104 L HA -0.156 4.294 4.340 0.184 0.000 0.209 104 L C 2.707 179.568 176.870 -0.015 0.000 1.083 104 L CA 1.537 56.348 54.840 -0.049 0.000 0.752 104 L CB -0.836 41.159 42.059 -0.106 0.000 0.899 104 L HN 0.378 nan 8.230 nan 0.000 0.433 105 A N -0.587 122.196 122.820 -0.060 0.000 1.930 105 A HA -0.272 4.158 4.320 0.184 0.000 0.217 105 A C 2.087 179.656 177.584 -0.026 0.000 1.175 105 A CA 1.734 53.743 52.037 -0.045 0.000 0.627 105 A CB -0.766 18.195 19.000 -0.066 0.000 0.815 105 A HN 0.504 nan 8.150 nan 0.000 0.443 106 H N -0.414 118.592 119.070 -0.107 0.000 2.321 106 H HA -0.100 4.528 4.556 0.119 0.000 0.300 106 H C 2.012 177.245 175.328 -0.158 0.000 1.087 106 H CA 1.955 57.913 56.048 -0.150 0.000 1.319 106 H CB 0.112 29.791 29.762 -0.139 0.000 1.379 106 H HN 0.338 nan 8.280 nan 0.000 0.501 107 E N 0.403 120.640 120.200 0.063 0.000 2.072 107 E HA -0.119 4.342 4.350 0.184 0.000 0.191 107 E C 2.557 179.215 176.600 0.097 0.000 0.985 107 E CA 0.960 57.446 56.400 0.143 0.000 0.801 107 E CB -0.244 29.567 29.700 0.186 0.000 0.750 107 E HN 0.593 nan 8.360 nan 0.000 0.452 108 I N 1.672 122.286 120.570 0.074 0.000 2.208 108 I HA -0.291 3.990 4.170 0.184 0.000 0.245 108 I C 1.958 178.088 176.117 0.022 0.000 1.097 108 I CA 0.929 62.284 61.300 0.091 0.000 1.363 108 I CB -0.223 37.806 38.000 0.048 0.000 1.051 108 I HN 0.068 nan 8.210 nan 0.000 0.413 109 N N -0.412 118.229 118.700 -0.099 0.000 2.331 109 N HA -0.147 4.703 4.740 0.184 0.000 0.180 109 N C 1.756 177.114 175.510 -0.253 0.000 1.019 109 N CA 0.878 53.826 53.050 -0.170 0.000 0.881 109 N CB -0.283 38.092 38.487 -0.188 0.000 0.972 109 N HN 0.429 nan 8.380 nan 0.000 0.435 110 H N 1.140 120.085 119.070 -0.208 0.000 2.387 110 H HA -0.014 4.610 4.556 0.115 0.000 0.299 110 H C 1.955 177.151 175.328 -0.221 0.000 1.099 110 H CA 1.304 57.200 56.048 -0.253 0.000 1.315 110 H CB -0.174 29.494 29.762 -0.158 0.000 1.380 110 H HN 0.223 nan 8.280 nan 0.000 0.513 111 A N 0.411 123.267 122.820 0.061 0.000 1.873 111 A HA -0.087 4.343 4.320 0.184 0.000 0.215 111 A C 2.878 180.534 177.584 0.120 0.000 1.186 111 A CA 1.445 53.525 52.037 0.072 0.000 0.616 111 A CB -0.833 18.267 19.000 0.167 0.000 0.823 111 A HN 0.215 nan 8.150 nan 0.000 0.442 112 V N -0.171 119.811 119.914 0.114 0.000 2.287 112 V HA -0.249 3.982 4.120 0.184 0.000 0.248 112 V C 2.843 178.930 176.094 -0.012 0.000 1.053 112 V CA 2.035 64.398 62.300 0.105 0.000 1.027 112 V CB -0.964 30.872 31.823 0.021 0.000 0.646 112 V HN 0.598 nan 8.190 nan 0.000 0.447 113 A N -1.170 121.520 122.820 -0.216 0.000 2.238 113 A HA 0.064 4.494 4.320 0.184 0.000 0.208 113 A C 1.250 178.645 177.584 -0.316 0.000 1.177 113 A CA 0.259 52.080 52.037 -0.360 0.000 0.804 113 A CB -0.320 18.234 19.000 -0.744 0.000 0.823 113 A HN 0.592 nan 8.150 nan 0.000 0.482 114 R N -1.492 118.910 120.500 -0.162 0.000 3.531 114 R HA -0.245 4.206 4.340 0.184 0.000 0.280 114 R C 0.344 176.648 176.300 0.007 0.000 1.130 114 R CA 1.010 57.107 56.100 -0.006 0.000 0.757 114 R CB -2.821 27.540 30.300 0.101 0.000 1.218 114 R HN 0.832 nan 8.270 nan 0.000 0.454 115 H N -0.896 118.129 119.070 -0.075 0.000 2.389 115 H HA -0.071 4.588 4.556 0.172 0.000 0.299 115 H C 2.360 177.790 175.328 0.170 0.000 1.081 115 H CA 0.834 56.778 56.048 -0.174 0.000 1.345 115 H CB 0.162 29.714 29.762 -0.350 0.000 1.393 115 H HN 0.507 nan 8.280 nan 0.000 0.520 116 G N 0.295 109.312 108.800 0.362 0.000 2.446 116 G HA2 -0.328 3.742 3.960 0.184 0.000 0.217 116 G HA3 -0.328 3.742 3.960 0.184 0.000 0.217 116 G C 1.936 176.968 174.900 0.220 0.000 1.168 116 G CA 1.605 46.910 45.100 0.342 0.000 0.771 116 G HN 0.507 nan 8.290 nan 0.000 0.551 117 T N -0.930 113.732 114.554 0.179 0.000 2.904 117 T HA 0.023 4.483 4.350 0.184 0.000 0.267 117 T C 2.338 177.141 174.700 0.173 0.000 1.059 117 T CA 0.990 63.191 62.100 0.169 0.000 1.137 117 T CB -0.185 68.783 68.868 0.166 0.000 0.879 117 T HN 0.313 nan 8.240 nan 0.000 0.467 118 R N 0.860 121.492 120.500 0.220 0.000 2.073 118 R HA 0.075 4.525 4.340 0.184 0.000 0.234 118 R C 1.757 178.107 176.300 0.083 0.000 1.134 118 R CA 0.960 57.218 56.100 0.264 0.000 0.952 118 R CB -0.390 30.166 30.300 0.425 0.000 0.850 118 R HN 0.423 nan 8.270 nan 0.000 0.433 122 Q N 1.405 120.837 119.800 -0.613 0.000 2.124 122 Q HA -0.121 4.330 4.340 0.184 0.000 0.202 122 Q C 1.963 177.804 176.000 -0.265 0.000 0.977 122 Q CA 2.303 57.839 55.803 -0.444 0.000 0.850 122 Q CB 0.053 28.582 28.738 -0.348 0.000 0.901 122 Q HN 0.471 nan 8.270 nan 0.000 0.429 123 E N -0.955 119.047 120.200 -0.331 0.000 2.033 123 E HA -0.142 4.319 4.350 0.184 0.000 0.189 123 E C 1.110 177.429 176.600 -0.468 0.000 0.979 123 E CA 1.525 57.623 56.400 -0.504 0.000 0.802 123 E CB -0.138 29.043 29.700 -0.865 0.000 0.763 123 E HN 0.535 nan 8.360 nan 0.000 0.449 124 Y N -0.806 119.459 120.300 -0.059 0.000 2.509 124 Y HA 0.419 5.077 4.550 0.180 0.000 0.270 124 Y C 0.930 176.824 175.900 -0.010 0.000 1.103 124 Y CA 0.580 58.662 58.100 -0.031 0.000 1.278 124 Y CB 0.865 39.309 38.460 -0.025 0.000 1.087 124 Y HN 0.179 nan 8.280 nan 0.000 0.542 125 G N -0.642 108.225 108.800 0.112 0.000 2.663 125 G HA2 -0.292 3.779 3.960 0.184 0.000 0.686 125 G HA3 -0.292 3.779 3.960 0.184 0.000 0.686 125 G C -0.074 174.928 174.900 0.170 0.000 1.246 125 G CA -0.272 44.905 45.100 0.128 0.000 0.795 125 G HN 0.220 nan 8.290 nan 0.000 0.627 126 Y N 1.292 121.643 120.300 0.086 0.000 2.181 126 Y HA -0.103 4.557 4.550 0.184 0.000 0.288 126 Y C 2.998 178.947 175.900 0.082 0.000 1.146 126 Y CA 3.039 61.199 58.100 0.100 0.000 1.164 126 Y CB -0.195 38.337 38.460 0.120 0.000 0.982 126 Y HN 0.879 nan 8.280 nan 0.000 0.515 127 S N 0.776 116.569 115.700 0.155 0.000 2.370 127 S HA -0.296 4.285 4.470 0.184 0.000 0.226 127 S C 2.036 176.601 174.600 -0.058 0.000 1.033 127 S CA 1.579 59.800 58.200 0.035 0.000 1.011 127 S CB -1.225 62.067 63.200 0.153 0.000 0.852 127 S HN 0.653 nan 8.310 nan 0.000 0.457 128 L N 1.604 122.820 121.223 -0.012 0.000 2.017 128 L HA -0.059 4.391 4.340 0.184 0.000 0.208 128 L C 2.372 179.197 176.870 -0.074 0.000 1.073 128 L CA 1.362 56.181 54.840 -0.035 0.000 0.745 128 L CB -0.404 41.657 42.059 0.003 0.000 0.894 128 L HN 0.204 nan 8.230 nan 0.000 0.432 129 V N 0.108 119.981 119.914 -0.069 0.000 2.343 129 V HA -0.290 3.941 4.120 0.184 0.000 0.247 129 V C 2.480 178.481 176.094 -0.154 0.000 1.051 129 V CA 1.770 64.030 62.300 -0.067 0.000 1.036 129 V CB -0.612 31.206 31.823 -0.009 0.000 0.654 129 V HN 0.479 nan 8.190 nan 0.000 0.451 130 L N 0.171 121.191 121.223 -0.338 0.000 2.079 130 L HA -0.141 4.310 4.340 0.184 0.000 0.210 130 L C 2.506 179.279 176.870 -0.162 0.000 1.081 130 L CA 2.108 56.751 54.840 -0.327 0.000 0.752 130 L CB -0.732 40.997 42.059 -0.550 0.000 0.896 130 L HN 0.270 nan 8.230 nan 0.000 0.433 131 S N -0.560 115.059 115.700 -0.135 0.000 2.382 131 S HA -0.146 4.434 4.470 0.184 0.000 0.228 131 S C 1.913 176.457 174.600 -0.093 0.000 1.027 131 S CA 1.563 59.709 58.200 -0.090 0.000 0.991 131 S CB -0.413 62.742 63.200 -0.075 0.000 0.823 131 S HN 0.464 nan 8.310 nan 0.000 0.469 132 L N 0.927 122.088 121.223 -0.103 0.000 2.042 132 L HA -0.109 4.341 4.340 0.184 0.000 0.210 132 L C 2.348 179.157 176.870 -0.101 0.000 1.076 132 L CA 0.947 55.715 54.840 -0.121 0.000 0.749 132 L CB -0.869 41.123 42.059 -0.112 0.000 0.893 132 L HN 0.201 nan 8.230 nan 0.000 0.432 133 V N 0.299 120.173 119.914 -0.068 0.000 2.332 133 V HA -0.293 3.938 4.120 0.184 0.000 0.248 133 V C 2.237 178.305 176.094 -0.042 0.000 1.055 133 V CA 1.818 64.094 62.300 -0.040 0.000 1.038 133 V CB -0.394 31.413 31.823 -0.027 0.000 0.651 133 V HN 0.388 nan 8.190 nan 0.000 0.450 134 L N -0.661 120.533 121.223 -0.050 0.000 2.509 134 L HA 0.388 4.838 4.340 0.184 0.000 0.222 134 L C 1.271 178.114 176.870 -0.045 0.000 1.123 134 L CA 0.576 55.394 54.840 -0.038 0.000 0.856 134 L CB -0.778 41.262 42.059 -0.032 0.000 0.985 134 L HN 0.544 nan 8.230 nan 0.000 0.456 142 A N 0.191 122.925 122.820 -0.143 0.000 1.933 142 A HA -0.232 4.198 4.320 0.184 0.000 0.218 142 A C 1.973 179.535 177.584 -0.037 0.000 1.175 142 A CA 2.177 54.171 52.037 -0.072 0.000 0.628 142 A CB -0.559 18.407 19.000 -0.057 0.000 0.814 142 A HN 0.640 nan 8.150 nan 0.000 0.444 143 Q N -0.069 119.696 119.800 -0.058 0.000 2.124 143 Q HA -0.052 4.399 4.340 0.184 0.000 0.202 143 Q C 1.775 177.757 176.000 -0.030 0.000 0.977 143 Q CA 1.707 57.481 55.803 -0.049 0.000 0.850 143 Q CB -0.398 28.296 28.738 -0.073 0.000 0.901 143 Q HN 0.630 nan 8.270 nan 0.000 0.429 144 L N -0.438 120.775 121.223 -0.017 0.000 2.131 144 L HA 0.040 4.491 4.340 0.184 0.000 0.206 144 L C 2.391 179.411 176.870 0.251 0.000 1.087 144 L CA 0.672 55.550 54.840 0.062 0.000 0.767 144 L CB -0.765 41.344 42.059 0.084 0.000 0.917 144 L HN 0.372 nan 8.230 nan 0.000 0.441 145 A N 0.725 123.786 122.820 0.402 0.000 1.873 145 A HA -0.222 4.209 4.320 0.184 0.000 0.218 145 A C 2.357 180.082 177.584 0.235 0.000 1.193 145 A CA 2.157 54.510 52.037 0.527 0.000 0.629 145 A CB -1.392 17.821 19.000 0.355 0.000 0.826 145 A HN 0.441 nan 8.150 nan 0.000 0.447 146 G N -1.472 107.388 108.800 0.100 0.000 2.421 146 G HA2 -0.275 3.795 3.960 0.184 0.000 0.216 146 G HA3 -0.275 3.795 3.960 0.184 0.000 0.216 146 G C 1.684 176.557 174.900 -0.044 0.000 1.171 146 G CA 1.117 46.230 45.100 0.022 0.000 0.775 146 G HN 0.614 nan 8.290 nan 0.000 0.543 147 Q N -0.448 119.313 119.800 -0.066 0.000 2.123 147 Q HA 0.095 4.545 4.340 0.184 0.000 0.199 147 Q C 2.586 178.445 176.000 -0.235 0.000 0.966 147 Q CA 0.665 56.398 55.803 -0.116 0.000 0.845 147 Q CB -0.085 28.604 28.738 -0.081 0.000 0.907 147 Q HN 0.519 nan 8.270 nan 0.000 0.439 148 L N -1.238 119.754 121.223 -0.384 0.000 2.209 148 L HA 0.011 4.461 4.340 0.184 0.000 0.207 148 L C 1.020 177.286 176.870 -1.007 0.000 1.094 148 L CA 0.593 54.929 54.840 -0.839 0.000 0.790 148 L CB 0.099 41.363 42.059 -1.325 0.000 0.932 148 L HN 0.176 nan 8.230 nan 0.000 0.447 149 F N -0.887 118.925 119.950 -0.231 0.000 2.798 149 F HA 0.354 4.985 4.527 0.174 0.000 0.328 149 F C 1.462 177.015 175.800 -0.410 0.000 1.098 149 F CA -0.707 57.043 58.000 -0.417 0.000 1.172 149 F CB -0.487 38.319 39.000 -0.323 0.000 1.072 149 F HN -0.152 nan 8.300 nan 0.000 0.555 150 G N 0.774 109.512 108.800 -0.103 0.000 2.588 150 G HA2 0.250 4.321 3.960 0.184 0.000 0.278 150 G HA3 0.250 4.321 3.960 0.184 0.000 0.278 150 G C 0.855 175.708 174.900 -0.077 0.000 1.307 150 G CA -0.376 44.684 45.100 -0.067 0.000 1.016 150 G HN 0.229 nan 8.290 nan 0.000 0.503 151 K N -1.642 118.745 120.400 -0.022 0.000 2.439 151 K HA 0.273 4.704 4.320 0.184 0.000 0.197 151 K C 1.310 177.907 176.600 -0.005 0.000 1.041 151 K CA 1.613 57.906 56.287 0.010 0.000 0.970 151 K CB 0.154 32.672 32.500 0.030 0.000 0.773 151 K HN 0.370 nan 8.250 nan 0.000 0.479 152 A N 0.310 123.111 122.820 -0.032 0.000 2.551 152 A HA 0.459 4.890 4.320 0.184 0.000 0.252 152 A C 1.013 178.553 177.584 -0.073 0.000 1.199 152 A CA -0.142 51.872 52.037 -0.039 0.000 0.972 152 A CB -0.031 18.952 19.000 -0.028 0.000 1.153 152 A HN 0.328 nan 8.150 nan 0.000 0.559 157 Y N 2.581 122.811 120.300 -0.116 0.000 2.361 157 Y HA 0.521 5.173 4.550 0.170 0.000 0.332 157 Y C 1.141 177.006 175.900 -0.059 0.000 1.101 157 Y CA -0.442 57.636 58.100 -0.038 0.000 1.137 157 Y CB 1.422 39.892 38.460 0.017 0.000 1.207 157 Y HN 0.720 nan 8.280 nan 0.000 0.463 158 S N 2.401 118.114 115.700 0.022 0.000 2.569 158 S HA 0.027 4.607 4.470 0.184 0.000 0.274 158 S C 1.504 176.082 174.600 -0.037 0.000 1.353 158 S CA -0.449 57.675 58.200 -0.126 0.000 1.023 158 S CB 0.726 63.688 63.200 -0.397 0.000 0.876 158 S HN 0.907 nan 8.310 nan 0.000 0.540 159 R N 1.028 121.505 120.500 -0.039 0.000 2.119 159 R HA -0.216 4.234 4.340 0.184 0.000 0.246 159 R C 1.820 178.126 176.300 0.011 0.000 1.146 159 R CA 2.332 58.434 56.100 0.003 0.000 0.962 159 R CB -0.517 29.775 30.300 -0.014 0.000 0.863 159 R HN 0.868 nan 8.270 nan 0.000 0.442 160 E N -0.781 119.383 120.200 -0.060 0.000 2.106 160 E HA -0.173 4.288 4.350 0.184 0.000 0.192 160 E C 1.784 178.452 176.600 0.114 0.000 0.984 160 E CA 1.303 57.696 56.400 -0.012 0.000 0.806 160 E CB -0.219 29.439 29.700 -0.070 0.000 0.750 160 E HN 0.400 nan 8.360 nan 0.000 0.458 161 Y N 1.295 121.527 120.300 -0.114 0.000 2.200 161 Y HA -0.075 4.586 4.550 0.185 0.000 0.290 161 Y C 2.149 177.971 175.900 -0.129 0.000 1.137 161 Y CA 0.717 58.573 58.100 -0.407 0.000 1.163 161 Y CB -0.441 37.604 38.460 -0.692 0.000 0.988 161 Y HN 0.041 nan 8.280 nan 0.000 0.518 162 E N 0.295 120.634 120.200 0.231 0.000 2.058 162 E HA -0.185 4.276 4.350 0.184 0.000 0.194 162 E C 1.808 178.537 176.600 0.215 0.000 0.997 162 E CA 1.036 57.616 56.400 0.300 0.000 0.801 162 E CB -0.371 29.505 29.700 0.295 0.000 0.746 162 E HN 0.475 nan 8.360 nan 0.000 0.450 163 N N 1.004 119.798 118.700 0.157 0.000 2.120 163 N HA -0.182 4.669 4.740 0.184 0.000 0.188 163 N C 1.870 177.475 175.510 0.158 0.000 1.024 163 N CA 1.033 54.165 53.050 0.136 0.000 0.852 163 N CB -0.406 38.132 38.487 0.084 0.000 1.003 163 N HN 0.323 nan 8.380 nan 0.000 0.424 164 Q N 0.499 120.395 119.800 0.160 0.000 2.050 164 Q HA -0.045 4.405 4.340 0.184 0.000 0.202 164 Q C 1.911 178.009 176.000 0.164 0.000 0.980 164 Q CA 1.740 57.658 55.803 0.191 0.000 0.840 164 Q CB -0.121 28.778 28.738 0.268 0.000 0.898 164 Q HN 0.357 nan 8.270 nan 0.000 0.424 165 A N 0.789 123.639 122.820 0.050 0.000 1.933 165 A HA -0.230 4.200 4.320 0.184 0.000 0.218 165 A C 1.699 179.190 177.584 -0.155 0.000 1.175 165 A CA 1.835 53.688 52.037 -0.306 0.000 0.628 165 A CB -0.665 17.660 19.000 -1.125 0.000 0.814 165 A HN 0.475 nan 8.150 nan 0.000 0.444 166 D N -1.110 119.334 120.400 0.074 0.000 2.084 166 D HA -0.134 4.616 4.640 0.184 0.000 0.194 166 D C 1.645 178.022 176.300 0.129 0.000 0.990 166 D CA 1.346 55.450 54.000 0.173 0.000 0.826 166 D CB -0.489 40.423 40.800 0.186 0.000 0.971 166 D HN 0.453 nan 8.370 nan 0.000 0.453 167 F N 1.225 121.186 119.950 0.019 0.000 2.069 167 F HA -0.155 4.480 4.527 0.179 0.000 0.298 167 F C 2.181 177.979 175.800 -0.003 0.000 1.113 167 F CA 1.302 59.308 58.000 0.010 0.000 1.214 167 F CB -0.273 38.738 39.000 0.017 0.000 0.978 167 F HN -0.099 nan 8.300 nan 0.000 0.474 168 L N -0.266 121.031 121.223 0.124 0.000 2.141 168 L HA -0.101 4.350 4.340 0.184 0.000 0.209 168 L C 2.771 179.595 176.870 -0.077 0.000 1.094 168 L CA 1.088 55.928 54.840 -0.001 0.000 0.763 168 L CB -1.515 40.572 42.059 0.047 0.000 0.908 168 L HN 0.354 nan 8.230 nan 0.000 0.437 169 G N -0.313 108.452 108.800 -0.060 0.000 2.418 169 G HA2 -0.187 3.884 3.960 0.184 0.000 0.217 169 G HA3 -0.187 3.884 3.960 0.184 0.000 0.217 169 G C 1.611 176.475 174.900 -0.060 0.000 1.158 169 G CA 0.805 45.874 45.100 -0.050 0.000 0.771 169 G HN 0.164 nan 8.290 nan 0.000 0.545 170 V N 0.723 120.581 119.914 -0.094 0.000 2.295 170 V HA -0.194 4.036 4.120 0.184 0.000 0.246 170 V C 2.617 178.650 176.094 -0.102 0.000 1.049 170 V CA 2.351 64.585 62.300 -0.111 0.000 1.024 170 V CB -0.350 31.378 31.823 -0.160 0.000 0.648 170 V HN 0.609 nan 8.190 nan 0.000 0.447 171 E N -0.282 119.807 120.200 -0.185 0.000 2.077 171 E HA -0.148 4.313 4.350 0.184 0.000 0.193 171 E C 1.210 177.815 176.600 0.010 0.000 0.989 171 E CA 1.258 57.595 56.400 -0.105 0.000 0.800 171 E CB -0.066 29.518 29.700 -0.193 0.000 0.746 171 E HN 0.598 nan 8.360 nan 0.000 0.452 175 K N 1.007 121.410 120.400 0.005 0.000 2.147 175 K HA 0.074 4.504 4.320 0.184 0.000 0.205 175 K C 1.703 178.226 176.600 -0.127 0.000 1.049 175 K CA 1.256 57.486 56.287 -0.094 0.000 0.936 175 K CB -0.133 32.363 32.500 -0.007 0.000 0.722 175 K HN 0.352 nan 8.250 nan 0.000 0.446 176 A N 0.283 123.054 122.820 -0.081 0.000 2.238 176 A HA 0.202 4.633 4.320 0.184 0.000 0.208 176 A C 1.309 178.731 177.584 -0.269 0.000 1.177 176 A CA 0.712 52.679 52.037 -0.116 0.000 0.804 176 A CB -0.279 18.730 19.000 0.015 0.000 0.823 176 A HN 0.394 nan 8.150 nan 0.000 0.482 177 G N -2.235 106.436 108.800 -0.214 0.000 2.136 177 G HA2 -0.279 3.792 3.960 0.184 0.000 0.242 177 G HA3 -0.279 3.792 3.960 0.184 0.000 0.242 177 G C -0.172 174.637 174.900 -0.151 0.000 0.989 177 G CA 0.400 45.385 45.100 -0.191 0.000 0.682 177 G HN 0.405 nan 8.290 nan 0.000 0.522 178 Y N 0.086 120.347 120.300 -0.065 0.000 2.352 178 Y HA 0.548 5.216 4.550 0.196 0.000 0.326 178 Y C 0.720 176.323 175.900 -0.495 0.000 1.166 178 Y CA -1.649 56.350 58.100 -0.168 0.000 1.182 178 Y CB 0.925 39.291 38.460 -0.157 0.000 1.216 178 Y HN 0.113 nan 8.280 nan 0.000 0.474 179 N N 5.202 123.546 118.700 -0.593 0.000 2.434 179 N HA 0.000 4.851 4.740 0.184 0.000 0.268 179 N C -1.875 173.371 175.510 -0.439 0.000 1.256 179 N CA -1.261 51.138 53.050 -1.084 0.000 0.914 179 N CB 0.821 38.968 38.487 -0.568 0.000 1.088 179 N HN 0.342 nan 8.380 nan 0.000 0.478 180 P HA -0.051 nan 4.420 nan 0.000 0.239 180 P C 0.212 177.453 177.300 -0.098 0.000 1.184 180 P CA 0.654 63.672 63.100 -0.135 0.000 0.760 180 P CB 0.326 31.985 31.700 -0.068 0.000 0.884 181 N N 0.134 118.771 118.700 -0.104 0.000 2.521 181 N HA -0.033 4.817 4.740 0.184 0.000 0.188 181 N C 1.974 177.466 175.510 -0.030 0.000 1.146 181 N CA 0.692 53.715 53.050 -0.044 0.000 0.893 181 N CB -0.393 38.082 38.487 -0.020 0.000 0.975 181 N HN 0.208 nan 8.380 nan 0.000 0.451 182 G N 1.794 110.553 108.800 -0.069 0.000 2.513 182 G HA2 -0.255 3.815 3.960 0.184 0.000 0.219 182 G HA3 -0.255 3.815 3.960 0.184 0.000 0.219 182 G C 1.533 176.435 174.900 0.003 0.000 1.160 182 G CA 0.527 45.588 45.100 -0.065 0.000 0.767 182 G HN 0.244 nan 8.290 nan 0.000 0.571 183 L N 1.498 122.720 121.223 -0.002 0.000 2.005 183 L HA -0.031 4.420 4.340 0.184 0.000 0.207 183 L C 3.233 180.191 176.870 0.147 0.000 1.072 183 L CA 2.904 57.779 54.840 0.058 0.000 0.744 183 L CB -1.156 40.903 42.059 -0.001 0.000 0.895 183 L HN 0.404 nan 8.230 nan 0.000 0.433 184 T N -4.178 110.428 114.554 0.087 0.000 2.867 184 T HA -0.120 4.341 4.350 0.184 0.000 0.268 184 T C 1.980 176.790 174.700 0.183 0.000 1.057 184 T CA 1.374 63.546 62.100 0.120 0.000 1.136 184 T CB -0.765 68.134 68.868 0.052 0.000 0.874 184 T HN 0.308 nan 8.240 nan 0.000 0.466 185 S N 1.202 116.980 115.700 0.131 0.000 2.368 185 S HA -0.003 4.578 4.470 0.184 0.000 0.225 185 S C 1.456 176.148 174.600 0.154 0.000 1.030 185 S CA 1.112 59.382 58.200 0.116 0.000 0.999 185 S CB -0.660 62.585 63.200 0.075 0.000 0.844 185 S HN 0.529 nan 8.310 nan 0.000 0.459 186 F N 1.788 121.764 119.950 0.044 0.000 2.095 186 F HA -0.126 4.523 4.527 0.203 0.000 0.298 186 F C 1.888 177.740 175.800 0.087 0.000 1.104 186 F CA 1.216 59.243 58.000 0.045 0.000 1.232 186 F CB -0.698 38.320 39.000 0.030 0.000 0.987 186 F HN 0.241 nan 8.300 nan 0.000 0.475 187 F N 1.123 121.038 119.950 -0.058 0.000 2.126 187 F HA -0.249 4.385 4.527 0.179 0.000 0.299 187 F C 2.607 178.322 175.800 -0.141 0.000 1.096 187 F CA 2.263 60.180 58.000 -0.138 0.000 1.255 187 F CB -0.929 38.058 39.000 -0.021 0.000 0.997 187 F HN 0.163 nan 8.300 nan 0.000 0.479 188 Q N 0.484 120.273 119.800 -0.017 0.000 2.061 188 Q HA -0.270 4.180 4.340 0.184 0.000 0.204 188 Q C 2.227 178.098 176.000 -0.214 0.000 0.984 188 Q CA 2.292 58.020 55.803 -0.124 0.000 0.846 188 Q CB -0.149 28.604 28.738 0.024 0.000 0.902 188 Q HN 0.427 nan 8.270 nan 0.000 0.421 189 K N -0.070 120.225 120.400 -0.175 0.000 2.057 189 K HA -0.108 4.322 4.320 0.184 0.000 0.207 189 K C 2.055 178.495 176.600 -0.267 0.000 1.049 189 K CA 1.213 57.394 56.287 -0.177 0.000 0.931 189 K CB -0.102 32.334 32.500 -0.107 0.000 0.714 189 K HN 0.244 nan 8.250 nan 0.000 0.440 190 L N 1.060 122.026 121.223 -0.428 0.000 2.127 190 L HA -0.202 4.248 4.340 0.184 0.000 0.211 190 L C 1.490 178.148 176.870 -0.354 0.000 1.089 190 L CA 0.986 55.570 54.840 -0.426 0.000 0.757 190 L CB -0.272 41.459 42.059 -0.547 0.000 0.899 190 L HN 0.293 nan 8.230 nan 0.000 0.434 191 N N -0.448 117.987 118.700 -0.443 0.000 2.322 191 N HA 0.182 5.032 4.740 0.184 0.000 0.194 191 N C 0.123 175.497 175.510 -0.225 0.000 1.126 191 N CA 0.314 53.141 53.050 -0.373 0.000 0.845 191 N CB 0.774 38.926 38.487 -0.557 0.000 0.976 191 N HN 0.215 nan 8.380 nan 0.000 0.475 208 H N 4.224 123.380 119.070 0.143 0.000 2.643 208 H HA 0.293 4.993 4.556 0.240 0.000 0.259 208 H C -2.470 172.915 175.328 0.096 0.000 1.298 208 H CA -1.564 54.583 56.048 0.166 0.000 1.301 208 H CB 0.725 30.601 29.762 0.191 0.000 1.422 208 H HN 0.292 nan 8.280 nan 0.000 0.521 209 P HA -0.070 nan 4.420 nan 0.000 0.263 209 P C -0.001 177.324 177.300 0.041 0.000 1.195 209 P CA -0.369 62.787 63.100 0.093 0.000 0.762 209 P CB 0.720 32.457 31.700 0.061 0.000 0.799 210 L N 5.065 126.266 121.223 -0.037 0.000 2.356 210 L HA 0.205 4.655 4.340 0.184 0.000 0.282 210 L C 0.637 177.404 176.870 -0.172 0.000 1.132 210 L CA 0.267 54.964 54.840 -0.238 0.000 0.923 210 L CB -0.847 40.746 42.059 -0.777 0.000 1.278 210 L HN 0.408 nan 8.230 nan 0.000 0.436 211 T N -0.534 113.970 114.554 -0.084 0.000 2.847 211 T HA 0.255 4.716 4.350 0.184 0.000 0.279 211 T C 1.440 176.107 174.700 -0.054 0.000 0.984 211 T CA -0.208 61.867 62.100 -0.042 0.000 0.988 211 T CB 0.914 69.777 68.868 -0.009 0.000 1.040 211 T HN 0.421 nan 8.240 nan 0.000 0.528 212 S N 0.006 115.692 115.700 -0.022 0.000 2.365 212 S HA -0.195 4.385 4.470 0.184 0.000 0.225 212 S C 1.905 176.496 174.600 -0.015 0.000 1.039 212 S CA 1.760 59.951 58.200 -0.015 0.000 1.033 212 S CB -0.616 62.584 63.200 0.001 0.000 0.887 212 S HN 0.917 nan 8.310 nan 0.000 0.447 213 E N 1.067 121.263 120.200 -0.007 0.000 2.058 213 E HA -0.195 4.266 4.350 0.184 0.000 0.194 213 E C 2.278 178.878 176.600 0.002 0.000 0.997 213 E CA 1.034 57.434 56.400 0.001 0.000 0.801 213 E CB -0.051 29.654 29.700 0.008 0.000 0.746 213 E HN 0.384 nan 8.360 nan 0.000 0.450 214 R N 0.068 120.562 120.500 -0.009 0.000 2.081 214 R HA -0.105 4.346 4.340 0.184 0.000 0.235 214 R C 2.469 178.751 176.300 -0.030 0.000 1.131 214 R CA 1.296 57.391 56.100 -0.007 0.000 0.960 214 R CB -0.212 30.076 30.300 -0.020 0.000 0.856 214 R HN 0.325 nan 8.270 nan 0.000 0.436 215 I N 1.226 121.757 120.570 -0.065 0.000 2.179 215 I HA -0.272 4.008 4.170 0.184 0.000 0.242 215 I C 2.244 178.349 176.117 -0.019 0.000 1.088 215 I CA 1.623 62.885 61.300 -0.063 0.000 1.357 215 I CB -0.999 36.955 38.000 -0.077 0.000 1.051 215 I HN 0.284 nan 8.210 nan 0.000 0.409 216 Q N 0.162 119.957 119.800 -0.007 0.000 2.084 216 Q HA -0.174 4.276 4.340 0.184 0.000 0.202 216 Q C 2.413 178.424 176.000 0.018 0.000 0.978 216 Q CA 1.402 57.210 55.803 0.007 0.000 0.844 216 Q CB -0.092 28.651 28.738 0.008 0.000 0.898 216 Q HN 0.453 nan 8.270 nan 0.000 0.426 217 R N -0.313 120.203 120.500 0.026 0.000 2.075 217 R HA -0.084 4.367 4.340 0.184 0.000 0.232 217 R C 2.312 178.646 176.300 0.058 0.000 1.126 217 R CA 1.142 57.273 56.100 0.052 0.000 0.963 217 R CB -0.235 30.106 30.300 0.067 0.000 0.858 217 R HN 0.095 nan 8.270 nan 0.000 0.435 218 V N 1.296 121.232 119.914 0.036 0.000 2.307 218 V HA -0.252 3.979 4.120 0.184 0.000 0.245 218 V C 2.315 178.415 176.094 0.009 0.000 1.045 218 V CA 1.691 64.005 62.300 0.023 0.000 1.024 218 V CB -0.471 31.355 31.823 0.005 0.000 0.651 218 V HN 0.363 nan 8.190 nan 0.000 0.449 219 Q N -0.346 119.459 119.800 0.009 0.000 2.096 219 Q HA -0.232 4.219 4.340 0.184 0.000 0.204 219 Q C 2.406 178.412 176.000 0.009 0.000 0.982 219 Q CA 1.895 57.703 55.803 0.008 0.000 0.850 219 Q CB -0.382 28.363 28.738 0.011 0.000 0.901 219 Q HN 0.691 nan 8.270 nan 0.000 0.422 220 A N 1.018 123.849 122.820 0.018 0.000 1.898 220 A HA -0.189 4.242 4.320 0.184 0.000 0.216 220 A C 1.937 179.530 177.584 0.016 0.000 1.181 220 A CA 1.168 53.218 52.037 0.022 0.000 0.620 220 A CB -0.274 18.747 19.000 0.035 0.000 0.819 220 A HN 0.180 nan 8.150 nan 0.000 0.442 221 E N 0.215 120.427 120.200 0.020 0.000 2.058 221 E HA -0.173 4.288 4.350 0.184 0.000 0.194 221 E C 1.948 178.504 176.600 -0.074 0.000 0.997 221 E CA 1.234 57.621 56.400 -0.021 0.000 0.801 221 E CB -0.485 29.188 29.700 -0.045 0.000 0.746 221 E HN 0.723 nan 8.360 nan 0.000 0.450 222 I N 0.869 121.406 120.570 -0.054 0.000 2.286 222 I HA -0.257 4.024 4.170 0.184 0.000 0.248 222 I C 2.351 178.445 176.117 -0.039 0.000 1.115 222 I CA 1.053 62.321 61.300 -0.052 0.000 1.392 222 I CB -0.321 37.666 38.000 -0.022 0.000 1.065 222 I HN -0.004 nan 8.210 nan 0.000 0.418 223 A N 0.684 123.491 122.820 -0.021 0.000 2.019 223 A HA -0.184 4.247 4.320 0.184 0.000 0.219 223 A C 2.210 179.778 177.584 -0.026 0.000 1.164 223 A CA 1.367 53.397 52.037 -0.011 0.000 0.644 223 A CB -0.377 18.623 19.000 0.001 0.000 0.805 223 A HN 0.358 nan 8.150 nan 0.000 0.449 224 K N -0.679 119.694 120.400 -0.046 0.000 2.432 224 K HA 0.169 4.599 4.320 0.184 0.000 0.196 224 K C -0.121 176.416 176.600 -0.105 0.000 1.038 224 K CA 0.047 56.299 56.287 -0.058 0.000 0.986 224 K CB -0.167 32.306 32.500 -0.046 0.000 0.782 224 K HN 0.425 nan 8.250 nan 0.000 0.485 225 L N 2.059 123.192 121.223 -0.150 0.000 2.399 225 L HA 0.221 4.671 4.340 0.184 0.000 0.266 225 L C -2.164 174.653 176.870 -0.088 0.000 1.114 225 L CA -2.376 52.321 54.840 -0.239 0.000 0.804 225 L CB 0.180 41.991 42.059 -0.414 0.000 1.146 225 L HN -0.189 nan 8.230 nan 0.000 0.451 226 P HA 0.078 nan 4.420 nan 0.000 0.264 226 P C -2.391 174.940 177.300 0.050 0.000 1.193 226 P CA -0.761 62.355 63.100 0.026 0.000 0.763 226 P CB -0.249 31.492 31.700 0.069 0.000 0.810 227 P HA 0.046 nan 4.420 nan 0.000 0.267 227 P C -0.827 176.451 177.300 -0.035 0.000 1.205 227 P CA 0.229 63.340 63.100 0.019 0.000 0.765 227 P CB 0.590 32.298 31.700 0.012 0.000 0.828 228 Q N 1.153 120.886 119.800 -0.113 0.000 2.527 228 Q HA 0.490 4.941 4.340 0.184 0.000 0.280 228 Q C -0.975 174.793 176.000 -0.385 0.000 0.977 228 Q CA -1.166 54.481 55.803 -0.259 0.000 0.837 228 Q CB 1.407 29.934 28.738 -0.351 0.000 1.454 228 Q HN 0.217 nan 8.270 nan 0.000 0.387 229 R N 0.903 121.231 120.500 -0.288 0.000 2.438 229 R HA 0.285 4.736 4.340 0.184 0.000 0.287 229 R C -1.041 175.044 176.300 -0.359 0.000 1.077 229 R CA -0.036 55.942 56.100 -0.204 0.000 1.034 229 R CB 0.412 30.655 30.300 -0.095 0.000 0.993 229 R HN 0.506 nan 8.270 nan 0.000 0.459 230 Y N 2.911 123.214 120.300 0.006 0.000 2.342 230 Y HA 0.261 4.925 4.550 0.191 0.000 0.338 230 Y C 0.152 176.045 175.900 -0.011 0.000 0.965 230 Y CA -0.639 57.457 58.100 -0.006 0.000 1.159 230 Y CB 0.964 39.436 38.460 0.020 0.000 1.157 230 Y HN 0.273 nan 8.280 nan 0.000 0.486 231 L N 4.264 125.533 121.223 0.077 0.000 2.326 231 L HA 0.533 4.984 4.340 0.184 0.000 0.278 231 L C 0.247 177.140 176.870 0.039 0.000 1.092 231 L CA -0.368 54.493 54.840 0.036 0.000 0.810 231 L CB 0.990 43.044 42.059 -0.009 0.000 1.153 231 L HN 0.671 nan 8.230 nan 0.000 0.439 232 T N -2.075 112.506 114.554 0.044 0.000 2.893 232 T HA 0.410 4.870 4.350 0.184 0.000 0.291 232 T C -0.944 173.782 174.700 0.043 0.000 1.028 232 T CA -0.869 61.261 62.100 0.051 0.000 0.995 232 T CB 2.338 71.245 68.868 0.065 0.000 1.051 232 T HN 0.378 nan 8.240 nan 0.000 0.470 233 D N 1.249 121.681 120.400 0.054 0.000 2.461 233 D HA 0.263 5.013 4.640 0.184 0.000 0.240 233 D C 0.486 176.842 176.300 0.094 0.000 1.094 233 D CA -0.531 53.505 54.000 0.060 0.000 0.868 233 D CB 1.193 42.021 40.800 0.048 0.000 1.062 233 D HN 0.488 nan 8.370 nan 0.000 0.530 234 E N 1.826 122.080 120.200 0.091 0.000 2.476 234 E HA 0.006 4.466 4.350 0.184 0.000 0.191 234 E C 1.314 177.993 176.600 0.133 0.000 1.064 234 E CA 0.142 56.622 56.400 0.133 0.000 0.866 234 E CB 0.275 30.044 29.700 0.115 0.000 0.952 234 E HN 0.493 nan 8.360 nan 0.000 0.492 235 T N 1.308 115.913 114.554 0.084 0.000 2.570 235 T HA -0.238 4.223 4.350 0.184 0.000 0.266 235 T C 1.804 176.513 174.700 0.016 0.000 1.071 235 T CA 1.722 63.849 62.100 0.046 0.000 1.172 235 T CB -0.085 68.805 68.868 0.036 0.000 0.864 235 T HN 0.302 nan 8.240 nan 0.000 0.421 236 E N -0.363 119.856 120.200 0.030 0.000 2.051 236 E HA -0.109 4.351 4.350 0.184 0.000 0.192 236 E C 1.970 178.383 176.600 -0.312 0.000 0.991 236 E CA 0.876 57.234 56.400 -0.070 0.000 0.799 236 E CB -0.208 29.545 29.700 0.089 0.000 0.748 236 E HN 0.495 nan 8.360 nan 0.000 0.449 237 F N 1.771 121.529 119.950 -0.319 0.000 2.095 237 F HA -0.190 4.443 4.527 0.177 0.000 0.298 237 F C 1.980 177.625 175.800 -0.259 0.000 1.104 237 F CA 1.596 59.355 58.000 -0.401 0.000 1.232 237 F CB 0.044 39.008 39.000 -0.061 0.000 0.987 237 F HN -0.151 nan 8.300 nan 0.000 0.475 238 K N 0.203 120.558 120.400 -0.074 0.000 2.148 238 K HA -0.191 4.239 4.320 0.184 0.000 0.204 238 K C 2.213 178.682 176.600 -0.217 0.000 1.050 238 K CA 1.233 57.443 56.287 -0.128 0.000 0.942 238 K CB -0.256 32.268 32.500 0.040 0.000 0.724 238 K HN 0.282 nan 8.250 nan 0.000 0.446 239 K N 1.183 121.463 120.400 -0.201 0.000 1.985 239 K HA -0.151 4.279 4.320 0.184 0.000 0.210 239 K C 2.057 178.508 176.600 -0.248 0.000 1.047 239 K CA 1.189 57.366 56.287 -0.183 0.000 0.932 239 K CB 0.022 32.437 32.500 -0.142 0.000 0.716 239 K HN -0.033 nan 8.250 nan 0.000 0.439 240 I N 1.909 122.250 120.570 -0.382 0.000 2.163 240 I HA -0.280 4.001 4.170 0.184 0.000 0.243 240 I C 2.482 178.388 176.117 -0.352 0.000 1.085 240 I CA 1.489 62.562 61.300 -0.379 0.000 1.347 240 I CB -1.110 36.561 38.000 -0.549 0.000 1.044 240 I HN 0.316 nan 8.210 nan 0.000 0.408 241 K N 0.946 121.033 120.400 -0.522 0.000 2.063 241 K HA -0.159 4.272 4.320 0.184 0.000 0.208 241 K C 2.188 178.652 176.600 -0.227 0.000 1.048 241 K CA 1.710 57.742 56.287 -0.425 0.000 0.928 241 K CB -0.439 31.686 32.500 -0.624 0.000 0.713 241 K HN 0.344 nan 8.250 nan 0.000 0.442 242 G N 0.910 109.588 108.800 -0.203 0.000 2.440 242 G HA2 -0.304 3.766 3.960 0.184 0.000 0.218 242 G HA3 -0.304 3.766 3.960 0.184 0.000 0.218 242 G C 1.570 176.413 174.900 -0.094 0.000 1.154 242 G CA 0.944 45.973 45.100 -0.119 0.000 0.767 242 G HN 0.342 nan 8.290 nan 0.000 0.552 243 R N -0.222 120.214 120.500 -0.108 0.000 2.096 243 R HA 0.112 4.562 4.340 0.184 0.000 0.235 243 R C 2.496 178.758 176.300 -0.062 0.000 1.127 243 R CA 0.890 56.945 56.100 -0.076 0.000 0.968 243 R CB -0.287 29.966 30.300 -0.077 0.000 0.861 243 R HN 0.396 nan 8.270 nan 0.000 0.440 244 L N 0.281 121.457 121.223 -0.077 0.000 2.156 244 L HA -0.082 4.368 4.340 0.184 0.000 0.208 244 L C 2.193 179.043 176.870 -0.033 0.000 1.095 244 L CA 1.125 55.936 54.840 -0.049 0.000 0.770 244 L CB -0.215 41.813 42.059 -0.052 0.000 0.914 244 L HN 0.130 nan 8.230 nan 0.000 0.439 245 K N 0.173 120.548 120.400 -0.041 0.000 2.362 245 K HA -0.068 4.362 4.320 0.184 0.000 0.200 245 K C 1.942 178.532 176.600 -0.018 0.000 1.046 245 K CA 0.789 57.062 56.287 -0.023 0.000 0.952 245 K CB 0.016 32.502 32.500 -0.025 0.000 0.753 245 K HN 0.346 nan 8.250 nan 0.000 0.466 246 L N 0.679 121.888 121.223 -0.024 0.000 2.291 246 L HA -0.076 4.374 4.340 0.184 0.000 0.214 246 L C 1.316 178.179 176.870 -0.011 0.000 1.120 246 L CA 0.351 55.180 54.840 -0.018 0.000 0.799 246 L CB -0.192 41.854 42.059 -0.022 0.000 0.925 246 L HN 0.136 nan 8.230 nan 0.000 0.446 247 E N 0.000 120.194 120.200 -0.010 0.000 2.725 247 E HA 0.000 4.460 4.350 0.184 0.000 0.291 247 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 247 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440