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 3g33_1_B DATA FIRST_RESID 23 DATA SEQUENCE GDQRVLQSLL RLEERYVPRA SYFQCVQREI KPHMRKMLAY WMLEVCEEQR DATA SEQUENCE CEEEVFPLAM NYLDRYLSCV PTRKAQLQLL GAVCMLLASK LRETTPLTIE DATA SEQUENCE KLCIYTDHAV SPRQLRDWEV LVLGKLKWDL AAVIAHDFLA FILHRLSLPR DATA SEQUENCE DRQALVKKHA QTFLALCATD YTFAMYPPSM IATGSIGAAV QGLGXXXMSG DATA SEQUENCE DELTELLAGI TGTEVDCLRA CQEQIEAALR ES 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 23 G C 0.000 174.929 174.900 0.048 0.000 0.946 23 G CA 0.000 45.113 45.100 0.022 0.000 0.502 24 D N 0.370 120.807 120.400 0.061 0.000 2.234 24 D HA 0.045 4.684 4.640 -0.002 0.000 0.205 24 D C 2.473 178.835 176.300 0.102 0.000 0.962 24 D CA 0.851 54.936 54.000 0.142 0.000 0.855 24 D CB 0.147 41.037 40.800 0.150 0.000 0.951 24 D HN 0.448 nan 8.370 nan 0.000 0.500 25 Q N 0.130 119.964 119.800 0.057 0.000 2.170 25 Q HA -0.052 4.286 4.340 -0.002 0.000 0.203 25 Q C 2.056 178.060 176.000 0.006 0.000 0.976 25 Q CA 0.828 56.650 55.803 0.032 0.000 0.858 25 Q CB 0.060 28.815 28.738 0.027 0.000 0.907 25 Q HN 0.256 nan 8.270 nan 0.000 0.433 26 R N -0.177 120.327 120.500 0.008 0.000 2.115 26 R HA -0.056 4.283 4.340 -0.002 0.000 0.226 26 R C 2.209 178.489 176.300 -0.033 0.000 1.100 26 R CA 0.984 57.081 56.100 -0.006 0.000 0.980 26 R CB -0.061 30.242 30.300 0.004 0.000 0.875 26 R HN 0.092 nan 8.270 nan 0.000 0.445 27 V N 1.176 121.060 119.914 -0.050 0.000 2.407 27 V HA -0.161 3.957 4.120 -0.002 0.000 0.245 27 V C 2.263 178.184 176.094 -0.288 0.000 1.041 27 V CA 1.288 63.502 62.300 -0.144 0.000 1.040 27 V CB -0.392 31.369 31.823 -0.104 0.000 0.671 27 V HN 0.227 nan 8.190 nan 0.000 0.455 28 L N -0.333 120.725 121.223 -0.275 0.000 2.012 28 L HA -0.269 4.069 4.340 -0.002 0.000 0.210 28 L C 2.817 179.638 176.870 -0.081 0.000 1.073 28 L CA 1.868 56.575 54.840 -0.221 0.000 0.748 28 L CB -0.472 41.538 42.059 -0.083 0.000 0.891 28 L HN 0.365 nan 8.230 nan 0.000 0.431 29 Q N -0.691 119.081 119.800 -0.047 0.000 2.077 29 Q HA -0.243 4.095 4.340 -0.002 0.000 0.206 29 Q C 2.355 178.347 176.000 -0.013 0.000 0.989 29 Q CA 2.227 58.021 55.803 -0.014 0.000 0.853 29 Q CB -0.240 28.492 28.738 -0.010 0.000 0.907 29 Q HN 0.662 nan 8.270 nan 0.000 0.418 30 S N 0.707 116.384 115.700 -0.039 0.000 2.355 30 S HA -0.119 4.350 4.470 -0.002 0.000 0.222 30 S C 2.007 176.591 174.600 -0.027 0.000 1.031 30 S CA 0.715 58.898 58.200 -0.028 0.000 0.993 30 S CB -0.671 62.506 63.200 -0.038 0.000 0.859 30 S HN 0.257 nan 8.310 nan 0.000 0.453 31 L N 1.094 122.260 121.223 -0.095 0.000 1.990 31 L HA -0.147 4.191 4.340 -0.002 0.000 0.213 31 L C 2.775 179.695 176.870 0.083 0.000 1.072 31 L CA 1.635 56.404 54.840 -0.119 0.000 0.755 31 L CB -0.813 41.002 42.059 -0.407 0.000 0.889 31 L HN 0.320 nan 8.230 nan 0.000 0.432 32 L N -0.821 120.498 121.223 0.160 0.000 1.990 32 L HA -0.298 4.041 4.340 -0.002 0.000 0.213 32 L C 2.863 179.803 176.870 0.117 0.000 1.072 32 L CA 1.460 56.417 54.840 0.195 0.000 0.755 32 L CB -0.593 41.533 42.059 0.111 0.000 0.889 32 L HN 0.240 nan 8.230 nan 0.000 0.432 33 R N -0.123 120.419 120.500 0.069 0.000 2.113 33 R HA -0.211 4.128 4.340 -0.002 0.000 0.244 33 R C 2.258 178.596 176.300 0.064 0.000 1.142 33 R CA 1.575 57.705 56.100 0.049 0.000 0.953 33 R CB -0.486 29.832 30.300 0.030 0.000 0.860 33 R HN 0.373 nan 8.270 nan 0.000 0.438 34 L N 0.423 121.703 121.223 0.095 0.000 2.156 34 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 34 L C 2.113 179.086 176.870 0.171 0.000 1.095 34 L CA 1.052 55.974 54.840 0.137 0.000 0.770 34 L CB -0.482 41.705 42.059 0.213 0.000 0.914 34 L HN 0.241 nan 8.230 nan 0.000 0.439 35 E N 0.660 120.976 120.200 0.194 0.000 2.136 35 E HA -0.330 4.019 4.350 -0.002 0.000 0.208 35 E C 1.879 178.559 176.600 0.132 0.000 1.035 35 E CA 1.929 58.457 56.400 0.213 0.000 0.838 35 E CB -0.374 29.442 29.700 0.192 0.000 0.748 35 E HN 0.583 nan 8.360 nan 0.000 0.459 36 E N 0.321 120.557 120.200 0.060 0.000 2.171 36 E HA -0.236 4.113 4.350 -0.002 0.000 0.197 36 E C 2.155 178.728 176.600 -0.044 0.000 0.997 36 E CA 0.885 57.291 56.400 0.010 0.000 0.810 36 E CB -0.186 29.510 29.700 -0.006 0.000 0.738 36 E HN 0.172 nan 8.360 nan 0.000 0.467 37 R N 0.107 120.526 120.500 -0.135 0.000 2.153 37 R HA -0.078 4.260 4.340 -0.002 0.000 0.218 37 R C 0.489 176.507 176.300 -0.470 0.000 1.072 37 R CA 0.874 56.752 56.100 -0.370 0.000 0.990 37 R CB 0.225 30.158 30.300 -0.612 0.000 0.889 37 R HN 0.227 nan 8.270 nan 0.000 0.452 38 Y N -0.095 120.241 120.300 0.060 0.000 2.774 38 Y HA 0.307 4.856 4.550 -0.003 0.000 0.305 38 Y C -0.743 175.196 175.900 0.066 0.000 1.067 38 Y CA -0.700 57.442 58.100 0.069 0.000 1.304 38 Y CB 1.266 39.769 38.460 0.072 0.000 1.209 38 Y HN -0.241 nan 8.280 nan 0.000 0.543 39 V N 1.903 121.894 119.914 0.128 0.000 2.378 39 V HA 0.341 4.459 4.120 -0.002 0.000 0.288 39 V C -2.187 173.957 176.094 0.084 0.000 1.016 39 V CA -2.580 59.783 62.300 0.106 0.000 0.840 39 V CB 1.391 33.261 31.823 0.078 0.000 0.994 39 V HN 0.118 nan 8.190 nan 0.000 0.431 40 P HA 0.021 nan 4.420 nan 0.000 0.261 40 P C 0.949 178.298 177.300 0.083 0.000 1.158 40 P CA 0.419 63.585 63.100 0.110 0.000 0.758 40 P CB 0.534 32.324 31.700 0.150 0.000 0.763 41 R N 1.832 122.376 120.500 0.073 0.000 2.073 41 R HA 0.034 4.372 4.340 -0.002 0.000 0.234 41 R C 0.785 177.118 176.300 0.055 0.000 1.134 41 R CA 1.613 57.742 56.100 0.049 0.000 0.952 41 R CB -0.054 30.267 30.300 0.035 0.000 0.850 41 R HN 0.622 nan 8.270 nan 0.000 0.433 42 A N -0.438 122.434 122.820 0.087 0.000 2.588 42 A HA 0.377 4.696 4.320 -0.002 0.000 0.290 42 A C -0.965 176.686 177.584 0.112 0.000 1.136 42 A CA -0.663 51.422 52.037 0.081 0.000 0.681 42 A CB 1.279 20.319 19.000 0.066 0.000 1.282 42 A HN 0.171 nan 8.150 nan 0.000 0.421 43 S N 0.310 116.056 115.700 0.077 0.000 2.430 43 S HA 0.349 4.818 4.470 -0.002 0.000 0.282 43 S C 0.178 174.767 174.600 -0.017 0.000 1.186 43 S CA 0.148 58.379 58.200 0.052 0.000 1.060 43 S CB -0.405 62.874 63.200 0.131 0.000 0.966 43 S HN 1.223 nan 8.310 nan 0.000 0.501 44 Y N 0.404 120.679 120.300 -0.041 0.000 2.466 44 Y HA 0.414 4.963 4.550 -0.002 0.000 0.272 44 Y C 0.741 176.531 175.900 -0.183 0.000 1.169 44 Y CA -1.271 56.743 58.100 -0.142 0.000 1.285 44 Y CB -0.745 37.595 38.460 -0.199 0.000 1.078 44 Y HN 0.607 nan 8.280 nan 0.000 0.523 45 F N 1.552 121.424 119.950 -0.130 0.000 2.802 45 F HA 0.010 4.537 4.527 -0.001 0.000 0.302 45 F C 1.351 177.145 175.800 -0.010 0.000 1.211 45 F CA 0.719 58.669 58.000 -0.083 0.000 1.431 45 F CB -0.062 38.797 39.000 -0.235 0.000 1.114 45 F HN 0.265 nan 8.300 nan 0.000 0.567 46 Q N -2.064 117.820 119.800 0.140 0.000 2.217 46 Q HA 0.076 4.414 4.340 -0.002 0.000 0.217 46 Q C 1.488 177.540 176.000 0.086 0.000 0.844 46 Q CA 0.106 55.971 55.803 0.103 0.000 0.957 46 Q CB 0.405 29.190 28.738 0.078 0.000 1.127 46 Q HN 0.465 nan 8.270 nan 0.000 0.503 47 C N -0.855 118.502 119.300 0.096 0.000 2.563 47 C HA 0.174 4.633 4.460 -0.002 0.000 0.346 47 C C 1.527 176.561 174.990 0.074 0.000 1.334 47 C CA -0.226 58.835 59.018 0.071 0.000 1.938 47 C CB 0.157 27.934 27.740 0.061 0.000 2.445 47 C HN 0.109 nan 8.230 nan 0.000 0.541 48 V N 1.757 121.736 119.914 0.109 0.000 3.063 48 V HA 0.093 4.211 4.120 -0.002 0.000 0.379 48 V C 1.679 177.854 176.094 0.135 0.000 1.310 48 V CA 0.436 62.803 62.300 0.112 0.000 1.333 48 V CB -0.907 30.989 31.823 0.122 0.000 1.331 48 V HN 0.572 nan 8.190 nan 0.000 0.527 49 Q N 0.833 120.701 119.800 0.113 0.000 2.364 49 Q HA -0.138 4.201 4.340 -0.002 0.000 0.207 49 Q C 2.204 178.250 176.000 0.076 0.000 0.970 49 Q CA 1.321 57.184 55.803 0.101 0.000 0.888 49 Q CB 0.149 28.934 28.738 0.079 0.000 0.951 49 Q HN 0.651 nan 8.270 nan 0.000 0.469 50 R N -0.203 120.338 120.500 0.069 0.000 2.066 50 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 50 R C 1.274 177.608 176.300 0.056 0.000 1.131 50 R CA 1.698 57.831 56.100 0.055 0.000 0.955 50 R CB 0.124 30.454 30.300 0.049 0.000 0.851 50 R HN 0.327 nan 8.270 nan 0.000 0.432 51 E N -0.900 119.339 120.200 0.065 0.000 2.568 51 E HA 0.194 4.542 4.350 -0.002 0.000 0.220 51 E C -0.038 176.599 176.600 0.061 0.000 0.869 51 E CA -0.201 56.234 56.400 0.058 0.000 1.268 51 E CB 0.781 30.512 29.700 0.052 0.000 1.252 51 E HN 0.108 nan 8.360 nan 0.000 0.606 52 I N 2.170 122.799 120.570 0.099 0.000 2.638 52 I HA 0.157 4.325 4.170 -0.002 0.000 0.286 52 I C 0.086 176.267 176.117 0.107 0.000 1.088 52 I CA 0.287 61.671 61.300 0.140 0.000 1.397 52 I CB 0.627 38.777 38.000 0.251 0.000 1.414 52 I HN -0.194 nan 8.210 nan 0.000 0.566 53 K N 5.590 125.966 120.400 -0.039 0.000 2.527 53 K HA 0.304 4.622 4.320 -0.002 0.000 0.260 53 K C -2.161 174.106 176.600 -0.554 0.000 0.937 53 K CA -1.504 54.582 56.287 -0.335 0.000 0.826 53 K CB 2.224 34.473 32.500 -0.417 0.000 1.359 53 K HN 0.079 nan 8.250 nan 0.000 0.434 54 P HA -0.264 nan 4.420 nan 0.000 0.217 54 P C 0.988 178.109 177.300 -0.299 0.000 1.151 54 P CA 1.525 64.052 63.100 -0.954 0.000 0.849 54 P CB -0.101 31.036 31.700 -0.939 0.000 0.787 55 H N -1.598 117.379 119.070 -0.156 0.000 2.423 55 H HA 0.036 4.591 4.556 -0.001 0.000 0.297 55 H C 1.665 177.016 175.328 0.038 0.000 1.075 55 H CA 1.117 57.145 56.048 -0.034 0.000 1.342 55 H CB -1.175 28.562 29.762 -0.043 0.000 1.395 55 H HN 0.168 nan 8.280 nan 0.000 0.530 56 M N 0.351 119.735 119.600 -0.360 0.000 2.254 56 M HA -0.042 4.437 4.480 -0.002 0.000 0.265 56 M C 2.611 178.948 176.300 0.063 0.000 1.066 56 M CA 0.939 56.183 55.300 -0.094 0.000 1.123 56 M CB -0.099 32.400 32.600 -0.168 0.000 1.388 56 M HN 0.089 nan 8.290 nan 0.000 0.425 57 R N 1.380 121.944 120.500 0.106 0.000 2.115 57 R HA -0.101 4.237 4.340 -0.002 0.000 0.230 57 R C 1.555 178.004 176.300 0.248 0.000 1.111 57 R CA 1.542 57.781 56.100 0.231 0.000 0.976 57 R CB -0.045 30.488 30.300 0.387 0.000 0.870 57 R HN 0.379 nan 8.270 nan 0.000 0.445 58 K N -0.574 119.969 120.400 0.237 0.000 2.137 58 K HA 0.059 4.378 4.320 -0.002 0.000 0.202 58 K C 2.167 179.004 176.600 0.394 0.000 1.052 58 K CA 0.718 57.194 56.287 0.316 0.000 0.961 58 K CB -0.038 32.650 32.500 0.313 0.000 0.741 58 K HN 0.021 nan 8.250 nan 0.000 0.452 59 M N 0.736 120.507 119.600 0.285 0.000 2.149 59 M HA -0.122 4.356 4.480 -0.002 0.000 0.261 59 M C 2.201 178.670 176.300 0.282 0.000 1.064 59 M CA 1.249 56.700 55.300 0.253 0.000 1.102 59 M CB -0.624 32.073 32.600 0.161 0.000 1.369 59 M HN 0.158 nan 8.290 nan 0.000 0.408 60 L N 0.386 121.761 121.223 0.252 0.000 2.156 60 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 60 L C 2.431 179.527 176.870 0.377 0.000 1.095 60 L CA 1.625 56.634 54.840 0.281 0.000 0.770 60 L CB -0.787 41.395 42.059 0.205 0.000 0.914 60 L HN 0.202 nan 8.230 nan 0.000 0.439 61 A N -1.167 121.858 122.820 0.342 0.000 1.902 61 A HA -0.244 4.074 4.320 -0.002 0.000 0.217 61 A C 2.105 179.826 177.584 0.229 0.000 1.181 61 A CA 1.882 54.125 52.037 0.344 0.000 0.623 61 A CB -1.073 18.091 19.000 0.274 0.000 0.818 61 A HN 0.540 nan 8.150 nan 0.000 0.443 62 Y N -2.603 117.811 120.300 0.190 0.000 2.352 62 Y HA -0.167 4.382 4.550 -0.002 0.000 0.292 62 Y C 2.114 178.049 175.900 0.058 0.000 1.136 62 Y CA 1.271 59.413 58.100 0.069 0.000 1.227 62 Y CB -0.342 38.167 38.460 0.082 0.000 0.991 62 Y HN 0.652 nan 8.280 nan 0.000 0.545 63 W N 0.245 121.616 121.300 0.117 0.000 2.418 63 W HA -0.156 4.502 4.660 -0.002 0.000 0.292 63 W C 1.855 178.346 176.519 -0.047 0.000 1.213 63 W CA 1.474 58.838 57.345 0.032 0.000 1.283 63 W CB -0.237 29.251 29.460 0.045 0.000 1.119 63 W HN -0.029 nan 8.180 nan 0.000 0.542 64 M N -0.236 119.338 119.600 -0.043 0.000 2.175 64 M HA -0.151 4.327 4.480 -0.002 0.000 0.264 64 M C 2.061 178.102 176.300 -0.432 0.000 1.063 64 M CA 1.210 56.371 55.300 -0.231 0.000 1.119 64 M CB -0.868 31.866 32.600 0.222 0.000 1.377 64 M HN 0.083 nan 8.290 nan 0.000 0.415 65 L N 0.763 121.619 121.223 -0.611 0.000 2.056 65 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 65 L C 2.179 178.745 176.870 -0.507 0.000 1.078 65 L CA 1.892 56.198 54.840 -0.889 0.000 0.749 65 L CB -0.549 40.946 42.059 -0.941 0.000 0.901 65 L HN 0.247 nan 8.230 nan 0.000 0.433 66 E N -1.028 118.949 120.200 -0.371 0.000 2.058 66 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 66 E C 2.153 178.505 176.600 -0.412 0.000 0.997 66 E CA 1.747 57.972 56.400 -0.292 0.000 0.801 66 E CB -0.190 29.402 29.700 -0.180 0.000 0.746 66 E HN 0.384 nan 8.360 nan 0.000 0.450 67 V N 0.775 120.287 119.914 -0.669 0.000 2.295 67 V HA -0.323 3.795 4.120 -0.002 0.000 0.246 67 V C 2.450 178.208 176.094 -0.560 0.000 1.049 67 V CA 1.658 63.421 62.300 -0.896 0.000 1.024 67 V CB -0.456 30.645 31.823 -1.203 0.000 0.648 67 V HN 0.460 nan 8.190 nan 0.000 0.447 68 C N -0.491 118.550 119.300 -0.432 0.000 2.446 68 C HA -0.070 4.389 4.460 -0.002 0.000 0.277 68 C C 2.686 177.544 174.990 -0.220 0.000 1.275 68 C CA 0.342 59.192 59.018 -0.280 0.000 1.727 68 C CB -0.935 26.671 27.740 -0.223 0.000 2.010 68 C HN 0.558 nan 8.230 nan 0.000 0.486 69 E N 0.854 120.911 120.200 -0.239 0.000 2.204 69 E HA -0.173 4.175 4.350 -0.002 0.000 0.194 69 E C 1.899 178.425 176.600 -0.122 0.000 0.989 69 E CA 1.075 57.375 56.400 -0.167 0.000 0.824 69 E CB -0.281 29.317 29.700 -0.170 0.000 0.756 69 E HN 0.641 nan 8.360 nan 0.000 0.477 70 E N 0.743 120.857 120.200 -0.143 0.000 2.046 70 E HA -0.138 4.211 4.350 -0.002 0.000 0.190 70 E C 1.663 178.245 176.600 -0.030 0.000 0.982 70 E CA 0.859 57.223 56.400 -0.061 0.000 0.800 70 E CB 0.058 29.746 29.700 -0.021 0.000 0.756 70 E HN -0.054 nan 8.360 nan 0.000 0.449 71 Q N 0.075 119.831 119.800 -0.073 0.000 2.444 71 Q HA 0.155 4.493 4.340 -0.002 0.000 0.206 71 Q C -0.270 175.701 176.000 -0.048 0.000 0.948 71 Q CA 0.142 55.922 55.803 -0.037 0.000 0.946 71 Q CB 0.255 28.958 28.738 -0.058 0.000 1.027 71 Q HN 0.090 nan 8.270 nan 0.000 0.513 72 R N -0.974 119.488 120.500 -0.063 0.000 3.516 72 R HA -0.201 4.138 4.340 -0.002 0.000 0.271 72 R C -0.658 175.607 176.300 -0.057 0.000 1.098 72 R CA 0.498 56.565 56.100 -0.055 0.000 0.732 72 R CB -2.915 27.365 30.300 -0.034 0.000 1.152 72 R HN 0.340 nan 8.270 nan 0.000 0.455 73 C N 1.221 120.475 119.300 -0.076 0.000 2.775 73 C HA 0.037 4.496 4.460 -0.002 0.000 0.391 73 C C 1.436 176.383 174.990 -0.071 0.000 1.295 73 C CA -0.510 58.465 59.018 -0.072 0.000 2.119 73 C CB 0.306 27.993 27.740 -0.088 0.000 2.705 73 C HN 0.287 nan 8.230 nan 0.000 0.710 74 E N 1.636 121.794 120.200 -0.070 0.000 2.452 74 E HA -0.046 4.302 4.350 -0.002 0.000 0.261 74 E C 1.147 177.667 176.600 -0.134 0.000 0.987 74 E CA 0.248 56.596 56.400 -0.087 0.000 0.926 74 E CB 0.315 29.965 29.700 -0.083 0.000 0.934 74 E HN 0.576 nan 8.360 nan 0.000 0.452 75 E N 2.407 122.506 120.200 -0.169 0.000 2.273 75 E HA -0.219 4.129 4.350 -0.002 0.000 0.198 75 E C 1.171 177.537 176.600 -0.390 0.000 1.002 75 E CA 1.191 57.455 56.400 -0.227 0.000 0.828 75 E CB 0.188 29.796 29.700 -0.154 0.000 0.747 75 E HN 0.496 nan 8.360 nan 0.000 0.491 76 E N -0.205 119.717 120.200 -0.463 0.000 2.230 76 E HA -0.058 4.290 4.350 -0.002 0.000 0.192 76 E C 2.164 178.645 176.600 -0.199 0.000 0.987 76 E CA 0.327 56.486 56.400 -0.403 0.000 0.841 76 E CB 0.120 29.632 29.700 -0.313 0.000 0.783 76 E HN -0.011 nan 8.360 nan 0.000 0.481 77 V N 1.424 121.255 119.914 -0.138 0.000 2.231 77 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 77 V C 1.997 178.049 176.094 -0.069 0.000 1.054 77 V CA 2.018 64.263 62.300 -0.091 0.000 1.015 77 V CB -0.577 31.210 31.823 -0.060 0.000 0.638 77 V HN 0.266 nan 8.190 nan 0.000 0.444 78 F N 2.496 122.344 119.950 -0.169 0.000 2.027 78 F HA -0.154 4.371 4.527 -0.003 0.000 0.297 78 F C -0.042 175.671 175.800 -0.145 0.000 1.129 78 F CA 2.451 60.358 58.000 -0.155 0.000 1.195 78 F CB -2.082 36.829 39.000 -0.149 0.000 0.960 78 F HN 0.227 nan 8.300 nan 0.000 0.485 79 P HA -0.194 nan 4.420 nan 0.000 0.216 79 P C 2.417 179.472 177.300 -0.409 0.000 1.150 79 P CA 1.664 64.473 63.100 -0.486 0.000 0.843 79 P CB -0.195 31.385 31.700 -0.201 0.000 0.787 80 L N -0.981 120.023 121.223 -0.365 0.000 2.017 80 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 80 L C 2.269 178.675 176.870 -0.773 0.000 1.073 80 L CA 1.808 56.337 54.840 -0.518 0.000 0.745 80 L CB -0.884 40.924 42.059 -0.418 0.000 0.894 80 L HN -0.037 nan 8.230 nan 0.000 0.432 81 A N -0.480 122.050 122.820 -0.483 0.000 1.908 81 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 81 A C 2.150 179.592 177.584 -0.237 0.000 1.181 81 A CA 1.811 53.678 52.037 -0.283 0.000 0.627 81 A CB -0.415 18.535 19.000 -0.083 0.000 0.818 81 A HN 0.415 nan 8.150 nan 0.000 0.445 82 M N 0.084 119.482 119.600 -0.337 0.000 2.229 82 M HA -0.112 4.366 4.480 -0.002 0.000 0.264 82 M C 1.982 178.198 176.300 -0.140 0.000 1.063 82 M CA 1.201 56.357 55.300 -0.241 0.000 1.114 82 M CB -1.706 30.645 32.600 -0.415 0.000 1.387 82 M HN 0.688 nan 8.290 nan 0.000 0.420 83 N N 0.250 118.810 118.700 -0.234 0.000 2.084 83 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 83 N C 1.656 177.182 175.510 0.028 0.000 1.030 83 N CA 1.492 54.465 53.050 -0.127 0.000 0.849 83 N CB -0.015 38.338 38.487 -0.224 0.000 1.012 83 N HN 0.221 nan 8.380 nan 0.000 0.423 84 Y N 1.232 121.538 120.300 0.009 0.000 2.145 84 Y HA -0.141 4.408 4.550 -0.003 0.000 0.286 84 Y C 2.405 178.332 175.900 0.044 0.000 1.145 84 Y CA 0.385 58.501 58.100 0.027 0.000 1.148 84 Y CB -1.185 37.270 38.460 -0.008 0.000 0.981 84 Y HN 0.075 nan 8.280 nan 0.000 0.507 85 L N 0.548 121.870 121.223 0.166 0.000 1.971 85 L HA -0.255 4.084 4.340 -0.002 0.000 0.215 85 L C 1.960 178.866 176.870 0.061 0.000 1.072 85 L CA 2.203 57.105 54.840 0.103 0.000 0.758 85 L CB -0.942 41.163 42.059 0.077 0.000 0.889 85 L HN 0.094 nan 8.230 nan 0.000 0.433 86 D N -0.641 119.806 120.400 0.078 0.000 2.104 86 D HA -0.198 4.440 4.640 -0.002 0.000 0.194 86 D C 2.340 178.647 176.300 0.013 0.000 0.994 86 D CA 1.495 55.544 54.000 0.081 0.000 0.830 86 D CB -0.158 40.794 40.800 0.254 0.000 0.959 86 D HN 0.379 nan 8.370 nan 0.000 0.452 87 R N -0.646 119.915 120.500 0.102 0.000 2.096 87 R HA -0.153 4.185 4.340 -0.002 0.000 0.235 87 R C 2.325 178.659 176.300 0.055 0.000 1.127 87 R CA 0.908 57.068 56.100 0.101 0.000 0.968 87 R CB -0.398 30.002 30.300 0.167 0.000 0.861 87 R HN 0.300 nan 8.270 nan 0.000 0.440 88 Y N 1.030 121.305 120.300 -0.042 0.000 2.220 88 Y HA -0.072 4.476 4.550 -0.003 0.000 0.291 88 Y C 1.748 177.556 175.900 -0.154 0.000 1.129 88 Y CA 1.277 59.339 58.100 -0.064 0.000 1.161 88 Y CB 0.050 38.499 38.460 -0.018 0.000 0.997 88 Y HN -0.059 nan 8.280 nan 0.000 0.522 89 L N -0.742 120.370 121.223 -0.185 0.000 2.465 89 L HA -0.133 4.206 4.340 -0.002 0.000 0.224 89 L C 2.206 178.749 176.870 -0.544 0.000 1.145 89 L CA 0.807 55.335 54.840 -0.521 0.000 0.834 89 L CB -0.401 40.985 42.059 -1.122 0.000 0.944 89 L HN 0.145 nan 8.230 nan 0.000 0.451 90 S N -0.520 114.991 115.700 -0.316 0.000 2.406 90 S HA -0.128 4.340 4.470 -0.002 0.000 0.228 90 S C 1.784 176.345 174.600 -0.065 0.000 1.020 90 S CA 1.329 59.495 58.200 -0.055 0.000 0.965 90 S CB -0.071 63.153 63.200 0.041 0.000 0.798 90 S HN 0.734 nan 8.310 nan 0.000 0.488 91 C N -0.919 118.289 119.300 -0.153 0.000 3.580 91 C HA 0.570 5.028 4.460 -0.002 0.000 0.337 91 C C 0.288 175.149 174.990 -0.215 0.000 1.412 91 C CA -0.714 58.216 59.018 -0.146 0.000 1.797 91 C CB -0.664 26.998 27.740 -0.129 0.000 2.470 91 C HN 0.142 nan 8.230 nan 0.000 0.691 92 V N 2.856 122.561 119.914 -0.347 0.000 2.350 92 V HA 0.423 4.541 4.120 -0.002 0.000 0.285 92 V C -2.695 173.271 176.094 -0.214 0.000 1.014 92 V CA -1.115 60.954 62.300 -0.384 0.000 0.831 92 V CB 1.419 32.730 31.823 -0.853 0.000 1.000 92 V HN 0.107 nan 8.190 nan 0.000 0.433 93 P HA 0.251 nan 4.420 nan 0.000 0.273 93 P C 0.167 177.494 177.300 0.044 0.000 1.428 93 P CA 0.038 63.129 63.100 -0.014 0.000 0.995 93 P CB 0.058 31.758 31.700 -0.000 0.000 1.286 94 T N 1.664 116.278 114.554 0.100 0.000 2.881 94 T HA 0.520 4.869 4.350 -0.002 0.000 0.278 94 T C 0.417 175.198 174.700 0.135 0.000 0.982 94 T CA -0.941 61.272 62.100 0.188 0.000 0.989 94 T CB 1.381 70.445 68.868 0.326 0.000 1.058 94 T HN 0.142 nan 8.240 nan 0.000 0.529 95 R N -0.029 120.555 120.500 0.139 0.000 2.674 95 R HA 0.390 4.729 4.340 -0.002 0.000 0.266 95 R C 1.645 177.980 176.300 0.057 0.000 1.016 95 R CA -0.990 55.163 56.100 0.089 0.000 1.062 95 R CB 1.036 31.387 30.300 0.085 0.000 1.142 95 R HN 0.782 nan 8.270 nan 0.000 0.517 96 K N 1.303 121.726 120.400 0.039 0.000 2.020 96 K HA -0.210 4.109 4.320 -0.002 0.000 0.212 96 K C 1.663 178.254 176.600 -0.016 0.000 1.050 96 K CA 2.102 58.399 56.287 0.016 0.000 0.929 96 K CB -0.204 32.307 32.500 0.018 0.000 0.714 96 K HN 0.668 nan 8.250 nan 0.000 0.443 97 A N 0.724 123.533 122.820 -0.018 0.000 2.067 97 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 97 A C 1.647 179.171 177.584 -0.101 0.000 1.158 97 A CA 1.231 53.237 52.037 -0.051 0.000 0.661 97 A CB -0.247 18.734 19.000 -0.032 0.000 0.801 97 A HN 0.545 nan 8.150 nan 0.000 0.452 98 Q N -1.075 118.668 119.800 -0.094 0.000 2.360 98 Q HA 0.180 4.518 4.340 -0.002 0.000 0.202 98 Q C 1.495 177.344 176.000 -0.252 0.000 0.915 98 Q CA -0.196 55.474 55.803 -0.222 0.000 0.943 98 Q CB 0.043 28.700 28.738 -0.135 0.000 1.064 98 Q HN 0.524 nan 8.270 nan 0.000 0.511 99 L N 1.043 122.183 121.223 -0.139 0.000 2.017 99 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 99 L C 2.355 179.136 176.870 -0.148 0.000 1.073 99 L CA 2.008 56.788 54.840 -0.100 0.000 0.745 99 L CB -0.425 41.605 42.059 -0.048 0.000 0.894 99 L HN 0.222 nan 8.230 nan 0.000 0.432 100 Q N -1.189 118.483 119.800 -0.212 0.000 2.084 100 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 100 Q C 2.230 178.097 176.000 -0.221 0.000 0.978 100 Q CA 1.958 57.586 55.803 -0.291 0.000 0.844 100 Q CB -0.257 28.231 28.738 -0.417 0.000 0.898 100 Q HN 0.489 nan 8.270 nan 0.000 0.426 101 L N 0.570 121.611 121.223 -0.304 0.000 2.012 101 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 101 L C 2.135 178.792 176.870 -0.356 0.000 1.073 101 L CA 1.648 56.252 54.840 -0.394 0.000 0.748 101 L CB -0.938 40.694 42.059 -0.712 0.000 0.891 101 L HN 0.396 nan 8.230 nan 0.000 0.431 102 L N 0.115 121.106 121.223 -0.387 0.000 2.042 102 L HA -0.032 4.306 4.340 -0.002 0.000 0.210 102 L C 2.332 179.161 176.870 -0.068 0.000 1.076 102 L CA 2.136 56.845 54.840 -0.218 0.000 0.749 102 L CB -1.492 40.472 42.059 -0.159 0.000 0.893 102 L HN 0.344 nan 8.230 nan 0.000 0.432 103 G N -1.086 107.718 108.800 0.007 0.000 2.446 103 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.217 103 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.217 103 G C 1.609 176.618 174.900 0.181 0.000 1.168 103 G CA 0.907 46.097 45.100 0.151 0.000 0.771 103 G HN 0.656 nan 8.290 nan 0.000 0.551 104 A N 0.094 123.032 122.820 0.196 0.000 1.902 104 A HA 0.059 4.377 4.320 -0.002 0.000 0.217 104 A C 2.629 180.250 177.584 0.063 0.000 1.181 104 A CA 1.908 54.039 52.037 0.157 0.000 0.623 104 A CB -0.697 18.405 19.000 0.171 0.000 0.818 104 A HN 0.270 nan 8.150 nan 0.000 0.443 105 V N -0.547 119.384 119.914 0.030 0.000 2.255 105 V HA -0.365 3.753 4.120 -0.002 0.000 0.247 105 V C 2.704 178.811 176.094 0.022 0.000 1.051 105 V CA 2.168 64.477 62.300 0.016 0.000 1.018 105 V CB -1.274 30.559 31.823 0.017 0.000 0.641 105 V HN 0.722 nan 8.190 nan 0.000 0.445 106 C N -0.771 118.558 119.300 0.049 0.000 2.398 106 C HA -0.262 4.196 4.460 -0.002 0.000 0.276 106 C C 2.756 177.839 174.990 0.155 0.000 1.222 106 C CA 1.744 60.853 59.018 0.152 0.000 1.746 106 C CB -0.939 26.895 27.740 0.157 0.000 2.039 106 C HN 0.607 nan 8.230 nan 0.000 0.470 107 M N 0.207 119.852 119.600 0.075 0.000 2.082 107 M HA -0.186 4.292 4.480 -0.002 0.000 0.258 107 M C 2.023 178.338 176.300 0.025 0.000 1.071 107 M CA 1.831 57.145 55.300 0.024 0.000 1.103 107 M CB -0.680 31.896 32.600 -0.040 0.000 1.307 107 M HN 0.361 nan 8.290 nan 0.000 0.409 108 L N 0.097 121.332 121.223 0.019 0.000 1.963 108 L HA -0.265 4.074 4.340 -0.002 0.000 0.220 108 L C 2.111 178.991 176.870 0.016 0.000 1.076 108 L CA 2.104 56.949 54.840 0.010 0.000 0.772 108 L CB -1.036 41.026 42.059 0.005 0.000 0.892 108 L HN 0.446 nan 8.230 nan 0.000 0.435 109 L N -0.640 120.591 121.223 0.013 0.000 1.971 109 L HA -0.289 4.050 4.340 -0.002 0.000 0.215 109 L C 2.729 179.671 176.870 0.120 0.000 1.072 109 L CA 1.640 56.473 54.840 -0.012 0.000 0.758 109 L CB -1.129 40.832 42.059 -0.164 0.000 0.889 109 L HN 0.487 nan 8.230 nan 0.000 0.433 110 A N -0.825 122.170 122.820 0.292 0.000 1.903 110 A HA -0.323 3.995 4.320 -0.002 0.000 0.219 110 A C 2.539 180.167 177.584 0.073 0.000 1.191 110 A CA 2.547 54.725 52.037 0.234 0.000 0.638 110 A CB -0.971 18.057 19.000 0.047 0.000 0.823 110 A HN 0.433 nan 8.150 nan 0.000 0.451 111 S N -0.761 114.960 115.700 0.034 0.000 2.356 111 S HA -0.182 4.286 4.470 -0.002 0.000 0.223 111 S C 2.034 176.639 174.600 0.008 0.000 1.032 111 S CA 1.755 59.956 58.200 0.002 0.000 1.005 111 S CB -0.342 62.851 63.200 -0.012 0.000 0.867 111 S HN 0.581 nan 8.310 nan 0.000 0.449 112 K N -0.013 120.394 120.400 0.012 0.000 2.218 112 K HA -0.093 4.225 4.320 -0.002 0.000 0.205 112 K C 1.844 178.451 176.600 0.013 0.000 1.046 112 K CA 1.204 57.495 56.287 0.006 0.000 0.933 112 K CB -0.209 32.286 32.500 -0.007 0.000 0.728 112 K HN 0.320 nan 8.250 nan 0.000 0.454 113 L N -0.314 120.925 121.223 0.026 0.000 2.416 113 L HA 0.039 4.378 4.340 -0.002 0.000 0.216 113 L C 1.633 178.513 176.870 0.018 0.000 1.098 113 L CA 1.165 56.023 54.840 0.031 0.000 0.840 113 L CB 0.277 42.374 42.059 0.063 0.000 0.981 113 L HN -0.106 nan 8.230 nan 0.000 0.462 114 R N -1.011 119.493 120.500 0.006 0.000 2.549 114 R HA 0.282 4.620 4.340 -0.002 0.000 0.361 114 R C -0.542 175.747 176.300 -0.018 0.000 0.969 114 R CA 0.005 56.099 56.100 -0.011 0.000 1.158 114 R CB 0.568 30.850 30.300 -0.030 0.000 1.456 114 R HN 0.207 nan 8.270 nan 0.000 0.540 115 E N -0.922 119.272 120.200 -0.011 0.000 2.266 115 E HA 0.146 4.494 4.350 -0.002 0.000 0.268 115 E C -0.316 176.281 176.600 -0.006 0.000 0.879 115 E CA -0.460 55.932 56.400 -0.014 0.000 0.762 115 E CB 2.247 31.936 29.700 -0.018 0.000 1.199 115 E HN -0.159 nan 8.360 nan 0.000 0.422 116 T N 0.932 115.483 114.554 -0.006 0.000 2.652 116 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 116 T C 0.673 175.373 174.700 0.000 0.000 1.039 116 T CA 1.321 63.420 62.100 -0.001 0.000 1.153 116 T CB 0.105 68.971 68.868 -0.002 0.000 0.863 116 T HN 0.357 nan 8.240 nan 0.000 0.428 117 T N 3.546 118.098 114.554 -0.002 0.000 3.154 117 T HA 0.450 4.798 4.350 -0.002 0.000 0.381 117 T C -2.549 172.150 174.700 -0.002 0.000 1.368 117 T CA -1.176 60.924 62.100 0.000 0.000 1.155 117 T CB 1.511 70.380 68.868 0.001 0.000 1.120 117 T HN 0.179 nan 8.240 nan 0.000 0.570 118 P HA 0.220 nan 4.420 nan 0.000 0.272 118 P C -0.193 177.108 177.300 0.000 0.000 1.254 118 P CA -0.671 62.427 63.100 -0.002 0.000 0.795 118 P CB 0.584 32.285 31.700 0.002 0.000 1.022 119 L N 0.187 121.408 121.223 -0.002 0.000 2.380 119 L HA 0.236 4.575 4.340 -0.002 0.000 0.273 119 L C 1.262 178.141 176.870 0.015 0.000 1.138 119 L CA -0.444 54.399 54.840 0.005 0.000 0.832 119 L CB 0.013 42.068 42.059 -0.007 0.000 1.124 119 L HN 0.462 nan 8.230 nan 0.000 0.454 120 T N -0.574 113.995 114.554 0.024 0.000 2.828 120 T HA 0.245 4.594 4.350 -0.002 0.000 0.290 120 T C 1.197 175.918 174.700 0.036 0.000 1.019 120 T CA -0.663 61.454 62.100 0.027 0.000 1.031 120 T CB 1.031 69.916 68.868 0.028 0.000 1.001 120 T HN 0.630 nan 8.240 nan 0.000 0.531 121 I N -1.600 118.991 120.570 0.035 0.000 3.111 121 I HA 0.102 4.270 4.170 -0.002 0.000 0.272 121 I C 1.892 178.039 176.117 0.050 0.000 1.268 121 I CA 0.721 62.047 61.300 0.042 0.000 1.467 121 I CB -0.301 37.723 38.000 0.040 0.000 1.087 121 I HN 0.669 nan 8.210 nan 0.000 0.467 122 E N 1.540 121.768 120.200 0.047 0.000 2.122 122 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 122 E C 1.902 178.525 176.600 0.039 0.000 0.977 122 E CA 0.496 56.925 56.400 0.048 0.000 0.820 122 E CB 0.129 29.856 29.700 0.045 0.000 0.770 122 E HN 0.513 nan 8.360 nan 0.000 0.462 123 K N 0.641 121.070 120.400 0.049 0.000 2.057 123 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 123 K C 2.165 178.864 176.600 0.165 0.000 1.049 123 K CA 0.820 57.149 56.287 0.070 0.000 0.931 123 K CB -0.062 32.495 32.500 0.095 0.000 0.714 123 K HN 0.132 nan 8.250 nan 0.000 0.440 124 L N 0.222 121.538 121.223 0.155 0.000 2.291 124 L HA -0.158 4.180 4.340 -0.002 0.000 0.214 124 L C 2.618 179.587 176.870 0.166 0.000 1.120 124 L CA 0.342 55.298 54.840 0.194 0.000 0.799 124 L CB -0.260 41.861 42.059 0.104 0.000 0.925 124 L HN 0.312 nan 8.230 nan 0.000 0.446 125 C N 0.579 119.922 119.300 0.073 0.000 2.440 125 C HA -0.104 4.355 4.460 -0.002 0.000 0.278 125 C C 2.663 177.550 174.990 -0.172 0.000 1.295 125 C CA 0.772 59.796 59.018 0.010 0.000 1.738 125 C CB -0.538 27.228 27.740 0.044 0.000 1.987 125 C HN 0.606 nan 8.230 nan 0.000 0.492 126 I N -2.628 117.804 120.570 -0.229 0.000 2.761 126 I HA -0.053 4.115 4.170 -0.002 0.000 0.261 126 I C 2.090 178.036 176.117 -0.285 0.000 1.198 126 I CA 1.488 62.506 61.300 -0.470 0.000 1.482 126 I CB -0.871 36.928 38.000 -0.336 0.000 1.100 126 I HN 0.270 nan 8.210 nan 0.000 0.445 127 Y N 2.615 122.893 120.300 -0.038 0.000 2.373 127 Y HA -0.123 4.425 4.550 -0.003 0.000 0.293 127 Y C 2.681 178.746 175.900 0.275 0.000 1.129 127 Y CA 1.636 59.808 58.100 0.119 0.000 1.226 127 Y CB -0.057 38.460 38.460 0.095 0.000 1.000 127 Y HN 0.335 nan 8.280 nan 0.000 0.549 128 T N -3.064 111.669 114.554 0.299 0.000 3.252 128 T HA 0.009 4.358 4.350 -0.002 0.000 0.250 128 T C 0.478 175.176 174.700 -0.004 0.000 1.123 128 T CA 0.549 62.726 62.100 0.128 0.000 1.006 128 T CB -0.391 68.512 68.868 0.058 0.000 0.992 128 T HN 0.247 nan 8.240 nan 0.000 0.547 129 D N 1.971 122.351 120.400 -0.032 0.000 2.811 129 D HA -0.254 4.384 4.640 -0.002 0.000 0.231 129 D C 0.153 176.459 176.300 0.010 0.000 1.157 129 D CA 1.151 55.124 54.000 -0.045 0.000 0.716 129 D CB -2.084 38.722 40.800 0.010 0.000 1.077 129 D HN 0.930 nan 8.370 nan 0.000 0.428 130 H N -4.148 114.934 119.070 0.020 0.000 2.958 130 H HA -0.255 4.299 4.556 -0.003 0.000 0.274 130 H C 1.406 176.729 175.328 -0.009 0.000 1.184 130 H CA 1.141 57.193 56.048 0.006 0.000 1.143 130 H CB -1.425 28.337 29.762 -0.000 0.000 1.297 130 H HN 0.329 nan 8.280 nan 0.000 0.356 131 A N 0.056 122.903 122.820 0.045 0.000 2.067 131 A HA 0.264 4.582 4.320 -0.002 0.000 0.217 131 A C 0.972 178.543 177.584 -0.021 0.000 1.156 131 A CA 1.077 53.113 52.037 -0.002 0.000 0.683 131 A CB 0.619 19.588 19.000 -0.052 0.000 0.808 131 A HN 0.119 nan 8.150 nan 0.000 0.455 132 V N 2.205 122.109 119.914 -0.017 0.000 2.313 132 V HA 0.284 4.403 4.120 -0.002 0.000 0.278 132 V C 0.354 176.458 176.094 0.016 0.000 1.017 132 V CA -0.351 61.929 62.300 -0.034 0.000 0.823 132 V CB 0.841 32.627 31.823 -0.062 0.000 1.010 132 V HN 0.509 nan 8.190 nan 0.000 0.443 133 S N 6.716 122.429 115.700 0.022 0.000 2.585 133 S HA 0.275 4.743 4.470 -0.002 0.000 0.273 133 S C -1.177 173.451 174.600 0.047 0.000 1.339 133 S CA -0.886 57.343 58.200 0.049 0.000 1.028 133 S CB 0.951 64.175 63.200 0.041 0.000 0.906 133 S HN 0.572 nan 8.310 nan 0.000 0.528 134 P HA -0.146 nan 4.420 nan 0.000 0.219 134 P C 1.183 178.517 177.300 0.056 0.000 1.146 134 P CA 1.131 64.265 63.100 0.056 0.000 0.808 134 P CB 0.052 31.786 31.700 0.056 0.000 0.779 135 R N 0.061 120.595 120.500 0.056 0.000 2.073 135 R HA -0.114 4.224 4.340 -0.002 0.000 0.234 135 R C 2.680 179.035 176.300 0.092 0.000 1.134 135 R CA 1.442 57.581 56.100 0.065 0.000 0.952 135 R CB -0.710 29.626 30.300 0.059 0.000 0.850 135 R HN 0.317 nan 8.270 nan 0.000 0.433 136 Q N 0.282 120.135 119.800 0.088 0.000 2.135 136 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 136 Q C 2.040 178.133 176.000 0.155 0.000 0.981 136 Q CA 1.065 56.946 55.803 0.129 0.000 0.856 136 Q CB -0.079 28.664 28.738 0.008 0.000 0.902 136 Q HN 0.156 nan 8.270 nan 0.000 0.425 137 L N 0.567 121.839 121.223 0.081 0.000 2.109 137 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 137 L C 2.090 179.022 176.870 0.104 0.000 1.086 137 L CA 1.621 56.507 54.840 0.077 0.000 0.760 137 L CB -0.185 41.901 42.059 0.046 0.000 0.910 137 L HN 0.043 nan 8.230 nan 0.000 0.437 138 R N -0.676 119.878 120.500 0.091 0.000 2.066 138 R HA -0.128 4.210 4.340 -0.002 0.000 0.232 138 R C 1.922 178.272 176.300 0.083 0.000 1.131 138 R CA 1.529 57.672 56.100 0.071 0.000 0.955 138 R CB -0.584 29.752 30.300 0.060 0.000 0.851 138 R HN 0.369 nan 8.270 nan 0.000 0.432 139 D N -0.147 120.325 120.400 0.120 0.000 2.084 139 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 139 D C 1.678 178.023 176.300 0.076 0.000 0.990 139 D CA 1.119 55.177 54.000 0.095 0.000 0.826 139 D CB -0.239 40.635 40.800 0.123 0.000 0.971 139 D HN 0.259 nan 8.370 nan 0.000 0.453 140 W N 1.928 123.209 121.300 -0.032 0.000 2.465 140 W HA -0.026 4.633 4.660 -0.002 0.000 0.268 140 W C 2.365 178.823 176.519 -0.101 0.000 1.242 140 W CA 0.453 57.762 57.345 -0.060 0.000 1.248 140 W CB -0.253 29.165 29.460 -0.070 0.000 1.118 140 W HN 0.103 nan 8.180 nan 0.000 0.587 141 E N 0.069 120.326 120.200 0.095 0.000 2.077 141 E HA -0.194 4.154 4.350 -0.002 0.000 0.193 141 E C 1.896 178.417 176.600 -0.132 0.000 0.989 141 E CA 1.744 58.122 56.400 -0.038 0.000 0.800 141 E CB -0.103 29.571 29.700 -0.043 0.000 0.746 141 E HN 0.089 nan 8.360 nan 0.000 0.452 142 V N 1.271 121.136 119.914 -0.083 0.000 2.548 142 V HA -0.212 3.907 4.120 -0.002 0.000 0.249 142 V C 2.368 178.408 176.094 -0.090 0.000 1.055 142 V CA 1.130 63.380 62.300 -0.083 0.000 1.065 142 V CB -0.398 31.427 31.823 0.004 0.000 0.681 142 V HN 0.291 nan 8.190 nan 0.000 0.462 143 L N 0.078 121.229 121.223 -0.121 0.000 2.027 143 L HA -0.080 4.259 4.340 -0.002 0.000 0.206 143 L C 2.363 179.193 176.870 -0.068 0.000 1.074 143 L CA 1.884 56.629 54.840 -0.158 0.000 0.745 143 L CB -0.452 41.363 42.059 -0.407 0.000 0.898 143 L HN 0.125 nan 8.230 nan 0.000 0.433 144 V N -0.522 119.338 119.914 -0.090 0.000 2.358 144 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 144 V C 2.563 178.591 176.094 -0.110 0.000 1.047 144 V CA 1.790 64.057 62.300 -0.055 0.000 1.035 144 V CB -0.537 31.178 31.823 -0.180 0.000 0.658 144 V HN 0.407 nan 8.190 nan 0.000 0.452 145 L N 0.429 121.479 121.223 -0.290 0.000 2.012 145 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 145 L C 2.640 179.365 176.870 -0.243 0.000 1.073 145 L CA 1.975 56.486 54.840 -0.548 0.000 0.748 145 L CB -1.093 40.262 42.059 -1.175 0.000 0.891 145 L HN 0.473 nan 8.230 nan 0.000 0.431 146 G N -0.663 108.124 108.800 -0.021 0.000 2.418 146 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 146 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 146 G C 1.663 176.626 174.900 0.105 0.000 1.158 146 G CA 0.381 45.585 45.100 0.173 0.000 0.771 146 G HN 0.128 nan 8.290 nan 0.000 0.545 147 K N 0.068 120.506 120.400 0.062 0.000 2.217 147 K HA 0.160 4.478 4.320 -0.002 0.000 0.202 147 K C 2.018 178.647 176.600 0.049 0.000 1.051 147 K CA 0.387 56.697 56.287 0.039 0.000 0.952 147 K CB -0.147 32.377 32.500 0.039 0.000 0.736 147 K HN 0.360 nan 8.250 nan 0.000 0.453 148 L N 0.525 121.786 121.223 0.063 0.000 2.700 148 L HA 0.146 4.484 4.340 -0.002 0.000 0.234 148 L C 0.036 176.964 176.870 0.097 0.000 1.156 148 L CA -0.109 54.769 54.840 0.063 0.000 0.946 148 L CB -0.122 41.946 42.059 0.015 0.000 1.216 148 L HN 0.067 nan 8.230 nan 0.000 0.493 149 K N -0.366 120.120 120.400 0.144 0.000 3.012 149 K HA -0.251 4.067 4.320 -0.002 0.000 0.259 149 K C -0.433 176.383 176.600 0.359 0.000 0.989 149 K CA 0.684 57.110 56.287 0.231 0.000 0.728 149 K CB -1.401 31.178 32.500 0.132 0.000 1.260 149 K HN 0.411 nan 8.250 nan 0.000 0.480 150 W N -1.342 119.952 121.300 -0.010 0.000 3.904 150 W HA -0.237 4.422 4.660 -0.002 0.000 0.312 150 W C 0.248 176.771 176.519 0.007 0.000 1.159 150 W CA 1.208 58.542 57.345 -0.019 0.000 0.704 150 W CB -1.578 27.875 29.460 -0.012 0.000 2.209 150 W HN 0.320 nan 8.180 nan 0.000 1.468 151 D N 1.096 121.619 120.400 0.205 0.000 2.494 151 D HA 0.301 4.939 4.640 -0.002 0.000 0.217 151 D C 0.824 177.255 176.300 0.218 0.000 1.153 151 D CA 0.198 54.336 54.000 0.229 0.000 0.954 151 D CB -0.124 40.825 40.800 0.247 0.000 1.034 151 D HN 0.214 nan 8.370 nan 0.000 0.518 152 L N 1.419 122.717 121.223 0.125 0.000 2.701 152 L HA 0.303 4.642 4.340 -0.002 0.000 0.238 152 L C 1.540 178.475 176.870 0.108 0.000 1.106 152 L CA -0.171 54.724 54.840 0.093 0.000 0.898 152 L CB 0.316 42.291 42.059 -0.140 0.000 1.188 152 L HN 0.253 nan 8.230 nan 0.000 0.508 153 A N 1.526 124.354 122.820 0.014 0.000 2.900 153 A HA 0.501 4.820 4.320 -0.002 0.000 0.246 153 A C 0.956 178.271 177.584 -0.449 0.000 1.725 153 A CA 0.034 52.011 52.037 -0.101 0.000 1.400 153 A CB -0.931 18.055 19.000 -0.024 0.000 0.973 153 A HN 0.251 nan 8.150 nan 0.000 0.635 154 A N -0.064 122.403 122.820 -0.588 0.000 2.386 154 A HA 0.512 4.831 4.320 -0.002 0.000 0.248 154 A C 0.198 177.413 177.584 -0.614 0.000 1.082 154 A CA -0.204 51.103 52.037 -1.216 0.000 0.789 154 A CB 0.360 19.049 19.000 -0.518 0.000 1.025 154 A HN 0.579 nan 8.150 nan 0.000 0.490 155 V N 3.560 123.193 119.914 -0.468 0.000 2.385 155 V HA 0.342 4.461 4.120 -0.002 0.000 0.269 155 V C 0.275 176.369 176.094 0.000 0.000 1.043 155 V CA 0.114 62.336 62.300 -0.131 0.000 0.906 155 V CB 0.040 31.867 31.823 0.007 0.000 0.995 155 V HN 0.691 nan 8.190 nan 0.000 0.467 156 I N 2.302 122.869 120.570 -0.005 0.000 2.910 156 I HA 0.761 4.930 4.170 -0.002 0.000 0.310 156 I C 1.393 177.619 176.117 0.182 0.000 1.043 156 I CA -0.850 60.490 61.300 0.066 0.000 1.053 156 I CB 1.895 39.886 38.000 -0.015 0.000 1.242 156 I HN 0.500 nan 8.210 nan 0.000 0.452 157 A N 1.961 124.905 122.820 0.207 0.000 1.929 157 A HA -0.329 3.990 4.320 -0.002 0.000 0.221 157 A C 2.172 179.929 177.584 0.288 0.000 1.211 157 A CA 2.737 54.934 52.037 0.268 0.000 0.657 157 A CB -1.647 17.429 19.000 0.125 0.000 0.827 157 A HN 1.024 nan 8.150 nan 0.000 0.462 158 H N -0.254 118.882 119.070 0.109 0.000 2.460 158 H HA -0.126 4.428 4.556 -0.003 0.000 0.297 158 H C 0.935 176.316 175.328 0.089 0.000 1.103 158 H CA 1.702 57.800 56.048 0.082 0.000 1.292 158 H CB -0.016 29.764 29.762 0.030 0.000 1.376 158 H HN 0.445 nan 8.280 nan 0.000 0.531 159 D N -0.677 119.819 120.400 0.160 0.000 2.392 159 D HA -0.095 4.544 4.640 -0.002 0.000 0.228 159 D C 0.768 177.034 176.300 -0.058 0.000 1.003 159 D CA 0.594 54.604 54.000 0.016 0.000 0.917 159 D CB -0.115 40.594 40.800 -0.151 0.000 0.890 159 D HN 0.460 nan 8.370 nan 0.000 0.532 160 F N -0.207 119.827 119.950 0.140 0.000 2.717 160 F HA 0.193 4.718 4.527 -0.002 0.000 0.295 160 F C 2.035 177.936 175.800 0.169 0.000 1.117 160 F CA -0.200 57.901 58.000 0.168 0.000 1.361 160 F CB 0.054 39.093 39.000 0.065 0.000 1.112 160 F HN -0.133 nan 8.300 nan 0.000 0.594 161 L N 0.124 121.455 121.223 0.180 0.000 1.941 161 L HA -0.343 3.996 4.340 -0.002 0.000 0.224 161 L C 2.817 179.724 176.870 0.061 0.000 1.081 161 L CA 1.800 56.661 54.840 0.035 0.000 0.784 161 L CB -1.195 40.762 42.059 -0.170 0.000 0.894 161 L HN 0.193 nan 8.230 nan 0.000 0.436 162 A N -0.196 122.623 122.820 -0.002 0.000 1.915 162 A HA -0.274 4.045 4.320 -0.002 0.000 0.220 162 A C 1.999 179.597 177.584 0.025 0.000 1.198 162 A CA 2.260 54.244 52.037 -0.088 0.000 0.647 162 A CB -1.085 17.774 19.000 -0.235 0.000 0.825 162 A HN 0.379 nan 8.150 nan 0.000 0.456 163 F N 0.267 120.315 119.950 0.163 0.000 2.113 163 F HA -0.098 4.428 4.527 -0.003 0.000 0.297 163 F C 2.243 178.138 175.800 0.159 0.000 1.103 163 F CA 1.521 59.624 58.000 0.171 0.000 1.248 163 F CB -0.445 38.626 39.000 0.118 0.000 0.999 163 F HN 0.385 nan 8.300 nan 0.000 0.475 164 I N -2.049 118.711 120.570 0.317 0.000 3.111 164 I HA -0.072 4.097 4.170 -0.002 0.000 0.272 164 I C 1.683 177.860 176.117 0.101 0.000 1.268 164 I CA 1.095 62.507 61.300 0.187 0.000 1.467 164 I CB -0.465 37.623 38.000 0.147 0.000 1.087 164 I HN 0.160 nan 8.210 nan 0.000 0.467 165 L N 0.559 121.819 121.223 0.062 0.000 2.162 165 L HA -0.064 4.275 4.340 -0.002 0.000 0.205 165 L C 2.536 179.376 176.870 -0.051 0.000 1.086 165 L CA 1.201 56.021 54.840 -0.033 0.000 0.778 165 L CB -0.700 41.290 42.059 -0.115 0.000 0.928 165 L HN 0.246 nan 8.230 nan 0.000 0.446 166 H N -0.404 118.670 119.070 0.007 0.000 2.421 166 H HA -0.057 4.497 4.556 -0.002 0.000 0.298 166 H C 1.366 176.708 175.328 0.024 0.000 1.087 166 H CA 1.019 57.070 56.048 0.004 0.000 1.330 166 H CB 0.151 29.907 29.762 -0.010 0.000 1.388 166 H HN 0.069 nan 8.280 nan 0.000 0.526 167 R N 0.920 121.516 120.500 0.160 0.000 3.192 167 R HA 0.164 4.503 4.340 -0.002 0.000 0.264 167 R C -0.577 175.762 176.300 0.065 0.000 1.464 167 R CA -0.005 56.160 56.100 0.108 0.000 1.309 167 R CB -0.031 30.335 30.300 0.111 0.000 1.283 167 R HN 0.241 nan 8.270 nan 0.000 0.584 168 L N -1.470 119.782 121.223 0.048 0.000 2.267 168 L HA 0.333 4.672 4.340 -0.002 0.000 0.264 168 L C 1.066 177.947 176.870 0.019 0.000 1.021 168 L CA -0.647 54.207 54.840 0.024 0.000 0.861 168 L CB 1.607 43.670 42.059 0.007 0.000 1.443 168 L HN -0.043 nan 8.230 nan 0.000 0.475 169 S N -0.319 115.387 115.700 0.010 0.000 2.573 169 S HA 0.452 4.921 4.470 -0.002 0.000 0.244 169 S C -0.203 174.398 174.600 0.002 0.000 0.984 169 S CA -0.518 57.687 58.200 0.008 0.000 1.001 169 S CB -0.638 62.566 63.200 0.007 0.000 0.788 169 S HN 0.310 nan 8.310 nan 0.000 0.456 170 L N 2.134 123.354 121.223 -0.004 0.000 2.334 170 L HA 0.643 4.981 4.340 -0.002 0.000 0.273 170 L C -2.406 174.454 176.870 -0.017 0.000 1.013 170 L CA -2.341 52.492 54.840 -0.012 0.000 0.816 170 L CB 1.665 43.712 42.059 -0.019 0.000 1.278 170 L HN 0.079 nan 8.230 nan 0.000 0.431 171 P HA 0.338 nan 4.420 nan 0.000 0.284 171 P C -0.100 177.180 177.300 -0.033 0.000 1.258 171 P CA -0.713 62.376 63.100 -0.017 0.000 0.824 171 P CB 1.188 32.882 31.700 -0.009 0.000 1.038 172 R N 0.524 121.001 120.500 -0.038 0.000 2.303 172 R HA -0.109 4.230 4.340 -0.002 0.000 0.225 172 R C 0.659 176.940 176.300 -0.032 0.000 1.114 172 R CA 1.104 57.174 56.100 -0.050 0.000 1.007 172 R CB -0.305 29.971 30.300 -0.041 0.000 0.861 172 R HN 0.503 nan 8.270 nan 0.000 0.471 173 D N -0.064 120.324 120.400 -0.021 0.000 2.263 173 D HA -0.117 4.521 4.640 -0.002 0.000 0.208 173 D C 1.210 177.501 176.300 -0.015 0.000 0.971 173 D CA 1.165 55.156 54.000 -0.015 0.000 0.867 173 D CB 0.093 40.887 40.800 -0.010 0.000 0.929 173 D HN 0.203 nan 8.370 nan 0.000 0.492 174 R N -0.510 119.979 120.500 -0.019 0.000 2.531 174 R HA 0.218 4.557 4.340 -0.002 0.000 0.316 174 R C 1.472 177.761 176.300 -0.018 0.000 0.955 174 R CA -0.119 55.971 56.100 -0.016 0.000 1.120 174 R CB 0.501 30.794 30.300 -0.012 0.000 1.361 174 R HN 0.104 nan 8.270 nan 0.000 0.534 175 Q N 0.606 120.387 119.800 -0.031 0.000 2.291 175 Q HA -0.068 4.271 4.340 -0.002 0.000 0.206 175 Q C 1.932 177.917 176.000 -0.025 0.000 0.976 175 Q CA 1.313 57.092 55.803 -0.041 0.000 0.875 175 Q CB 0.082 28.773 28.738 -0.079 0.000 0.927 175 Q HN 0.309 nan 8.270 nan 0.000 0.450 176 A N 1.133 123.943 122.820 -0.017 0.000 1.851 176 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 176 A C 2.024 179.613 177.584 0.008 0.000 1.195 176 A CA 1.180 53.213 52.037 -0.007 0.000 0.622 176 A CB -0.755 18.241 19.000 -0.006 0.000 0.831 176 A HN 0.326 nan 8.150 nan 0.000 0.444 177 L N -0.517 120.712 121.223 0.010 0.000 2.056 177 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 177 L C 2.602 179.507 176.870 0.059 0.000 1.078 177 L CA 1.101 55.955 54.840 0.023 0.000 0.749 177 L CB -0.384 41.677 42.059 0.004 0.000 0.901 177 L HN 0.285 nan 8.230 nan 0.000 0.433 178 V N 0.080 120.023 119.914 0.049 0.000 2.287 178 V HA -0.364 3.754 4.120 -0.002 0.000 0.248 178 V C 2.504 178.647 176.094 0.082 0.000 1.053 178 V CA 2.129 64.475 62.300 0.077 0.000 1.027 178 V CB -0.623 31.221 31.823 0.035 0.000 0.646 178 V HN 0.463 nan 8.190 nan 0.000 0.447 179 K N 0.250 120.671 120.400 0.036 0.000 2.057 179 K HA -0.253 4.065 4.320 -0.002 0.000 0.207 179 K C 2.315 178.943 176.600 0.047 0.000 1.049 179 K CA 1.914 58.212 56.287 0.017 0.000 0.931 179 K CB -0.153 32.340 32.500 -0.010 0.000 0.714 179 K HN 0.413 nan 8.250 nan 0.000 0.440 180 K N -0.379 120.061 120.400 0.066 0.000 2.025 180 K HA -0.230 4.089 4.320 -0.002 0.000 0.207 180 K C 2.242 178.911 176.600 0.114 0.000 1.049 180 K CA 1.795 58.127 56.287 0.076 0.000 0.933 180 K CB -0.266 32.270 32.500 0.060 0.000 0.714 180 K HN 0.224 nan 8.250 nan 0.000 0.438 181 H N 0.196 119.290 119.070 0.039 0.000 2.387 181 H HA -0.017 4.538 4.556 -0.003 0.000 0.299 181 H C 1.545 176.969 175.328 0.160 0.000 1.099 181 H CA 1.811 57.898 56.048 0.064 0.000 1.315 181 H CB -0.240 29.581 29.762 0.099 0.000 1.380 181 H HN 0.346 nan 8.280 nan 0.000 0.513 182 A N 0.120 123.012 122.820 0.120 0.000 2.019 182 A HA -0.179 4.139 4.320 -0.002 0.000 0.219 182 A C 2.242 179.881 177.584 0.092 0.000 1.164 182 A CA 1.594 53.701 52.037 0.116 0.000 0.644 182 A CB -0.392 18.630 19.000 0.037 0.000 0.805 182 A HN 0.634 nan 8.150 nan 0.000 0.449 183 Q N -0.855 118.975 119.800 0.051 0.000 2.311 183 Q HA -0.092 4.247 4.340 -0.002 0.000 0.203 183 Q C 2.214 178.226 176.000 0.019 0.000 0.954 183 Q CA 1.545 57.391 55.803 0.070 0.000 0.885 183 Q CB -0.213 28.597 28.738 0.119 0.000 0.963 183 Q HN 0.896 nan 8.270 nan 0.000 0.471 184 T N -2.052 112.449 114.554 -0.088 0.000 2.942 184 T HA -0.070 4.279 4.350 -0.002 0.000 0.265 184 T C 1.460 176.009 174.700 -0.252 0.000 1.062 184 T CA 0.610 62.592 62.100 -0.197 0.000 1.139 184 T CB -0.277 68.412 68.868 -0.298 0.000 0.883 184 T HN 0.095 nan 8.240 nan 0.000 0.468 185 F N 1.484 121.337 119.950 -0.160 0.000 2.146 185 F HA 0.243 4.769 4.527 -0.003 0.000 0.298 185 F C 2.286 177.989 175.800 -0.162 0.000 1.096 185 F CA 0.635 58.526 58.000 -0.181 0.000 1.275 185 F CB -0.582 38.283 39.000 -0.225 0.000 1.008 185 F HN 0.112 nan 8.300 nan 0.000 0.480 186 L N -0.549 120.720 121.223 0.075 0.000 2.046 186 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 186 L C 2.702 179.605 176.870 0.055 0.000 1.077 186 L CA 1.213 56.080 54.840 0.045 0.000 0.747 186 L CB -1.020 41.102 42.059 0.105 0.000 0.896 186 L HN 0.148 nan 8.230 nan 0.000 0.432 187 A N -0.203 122.666 122.820 0.082 0.000 1.930 187 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 187 A C 2.306 179.956 177.584 0.111 0.000 1.175 187 A CA 1.195 53.333 52.037 0.167 0.000 0.627 187 A CB -0.636 18.393 19.000 0.049 0.000 0.815 187 A HN 0.388 nan 8.150 nan 0.000 0.443 188 L N -0.250 120.971 121.223 -0.004 0.000 1.989 188 L HA -0.273 4.066 4.340 -0.002 0.000 0.211 188 L C 2.584 179.454 176.870 0.001 0.000 1.071 188 L CA 2.320 57.150 54.840 -0.016 0.000 0.749 188 L CB -0.610 41.425 42.059 -0.039 0.000 0.890 188 L HN 0.522 nan 8.230 nan 0.000 0.431 189 C N 0.079 119.301 119.300 -0.130 0.000 2.398 189 C HA -0.211 4.248 4.460 -0.002 0.000 0.276 189 C C 3.062 178.075 174.990 0.038 0.000 1.222 189 C CA 0.843 59.727 59.018 -0.224 0.000 1.746 189 C CB -1.450 26.037 27.740 -0.422 0.000 2.039 189 C HN 0.732 nan 8.230 nan 0.000 0.470 190 A N 0.701 123.521 122.820 0.000 0.000 2.019 190 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 190 A C 2.229 179.822 177.584 0.015 0.000 1.164 190 A CA 2.416 54.404 52.037 -0.082 0.000 0.644 190 A CB -0.846 17.938 19.000 -0.361 0.000 0.805 190 A HN 0.740 nan 8.150 nan 0.000 0.449 191 T N -3.342 111.285 114.554 0.121 0.000 3.009 191 T HA 0.022 4.370 4.350 -0.002 0.000 0.258 191 T C 0.570 175.385 174.700 0.191 0.000 1.063 191 T CA 0.639 62.805 62.100 0.109 0.000 1.139 191 T CB -0.172 68.589 68.868 -0.178 0.000 0.890 191 T HN 0.248 nan 8.240 nan 0.000 0.471 192 D N 0.353 120.898 120.400 0.242 0.000 2.280 192 D HA 0.160 4.799 4.640 -0.002 0.000 0.243 192 D C 0.116 176.570 176.300 0.256 0.000 1.129 192 D CA -0.709 53.463 54.000 0.287 0.000 0.848 192 D CB 1.014 42.044 40.800 0.382 0.000 1.107 192 D HN 0.182 nan 8.370 nan 0.000 0.471 193 Y N 2.764 123.128 120.300 0.106 0.000 2.403 193 Y HA -0.229 4.320 4.550 -0.002 0.000 0.291 193 Y C 2.311 178.204 175.900 -0.012 0.000 1.143 193 Y CA 2.062 60.219 58.100 0.095 0.000 1.257 193 Y CB -0.096 38.451 38.460 0.145 0.000 0.984 193 Y HN 0.477 nan 8.280 nan 0.000 0.550 194 T N -3.020 111.424 114.554 -0.182 0.000 2.929 194 T HA -0.204 4.144 4.350 -0.002 0.000 0.271 194 T C 1.315 175.589 174.700 -0.709 0.000 1.085 194 T CA 1.424 63.247 62.100 -0.461 0.000 1.125 194 T CB -0.923 67.556 68.868 -0.649 0.000 0.874 194 T HN 0.326 nan 8.240 nan 0.000 0.494 195 F N 0.638 120.389 119.950 -0.332 0.000 2.695 195 F HA 0.636 5.162 4.527 -0.002 0.000 0.303 195 F C 2.519 178.207 175.800 -0.186 0.000 1.091 195 F CA -0.346 57.329 58.000 -0.542 0.000 1.300 195 F CB -0.267 38.456 39.000 -0.461 0.000 1.071 195 F HN 0.179 nan 8.300 nan 0.000 0.578 196 A N 0.931 123.697 122.820 -0.089 0.000 1.892 196 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 196 A C 2.151 179.742 177.584 0.013 0.000 1.188 196 A CA 1.697 53.677 52.037 -0.095 0.000 0.631 196 A CB -0.474 18.289 19.000 -0.395 0.000 0.822 196 A HN 0.258 nan 8.150 nan 0.000 0.447 197 M N -1.567 118.052 119.600 0.032 0.000 2.595 197 M HA 0.115 4.594 4.480 -0.002 0.000 0.248 197 M C -0.304 176.092 176.300 0.160 0.000 1.119 197 M CA 0.097 55.442 55.300 0.075 0.000 1.079 197 M CB -0.765 31.841 32.600 0.011 0.000 1.472 197 M HN 0.304 nan 8.290 nan 0.000 0.501 198 Y N 2.074 122.378 120.300 0.007 0.000 2.497 198 Y HA 0.135 4.684 4.550 -0.002 0.000 0.334 198 Y C -1.738 174.180 175.900 0.030 0.000 1.199 198 Y CA -2.326 55.795 58.100 0.036 0.000 1.425 198 Y CB -0.674 37.848 38.460 0.103 0.000 1.291 198 Y HN 0.040 nan 8.280 nan 0.000 0.562 199 P HA 0.037 nan 4.420 nan 0.000 0.268 199 P C -2.058 175.289 177.300 0.078 0.000 1.204 199 P CA -0.993 62.146 63.100 0.066 0.000 0.768 199 P CB 0.559 32.255 31.700 -0.008 0.000 0.842 200 P HA -0.254 nan 4.420 nan 0.000 0.216 200 P C 1.559 178.836 177.300 -0.038 0.000 1.153 200 P CA 1.950 65.138 63.100 0.147 0.000 0.858 200 P CB -0.304 31.595 31.700 0.331 0.000 0.789 201 S N -1.254 114.230 115.700 -0.359 0.000 2.370 201 S HA -0.214 4.254 4.470 -0.002 0.000 0.226 201 S C 2.052 176.401 174.600 -0.419 0.000 1.033 201 S CA 1.404 59.032 58.200 -0.952 0.000 1.011 201 S CB -1.473 61.144 63.200 -0.970 0.000 0.852 201 S HN 0.066 nan 8.310 nan 0.000 0.457 202 M N 0.975 120.460 119.600 -0.191 0.000 2.132 202 M HA 0.066 4.545 4.480 -0.002 0.000 0.263 202 M C 2.027 178.314 176.300 -0.022 0.000 1.065 202 M CA 1.445 56.702 55.300 -0.073 0.000 1.122 202 M CB -0.315 32.291 32.600 0.011 0.000 1.365 202 M HN 0.334 nan 8.290 nan 0.000 0.411 203 I N 0.266 120.843 120.570 0.011 0.000 2.226 203 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 203 I C 2.606 178.680 176.117 -0.071 0.000 1.100 203 I CA 1.231 62.514 61.300 -0.027 0.000 1.374 203 I CB -0.670 37.324 38.000 -0.009 0.000 1.057 203 I HN 0.351 nan 8.210 nan 0.000 0.413 204 A N -0.024 122.760 122.820 -0.060 0.000 1.841 204 A HA -0.236 4.082 4.320 -0.002 0.000 0.214 204 A C 2.444 179.983 177.584 -0.076 0.000 1.195 204 A CA 2.433 54.447 52.037 -0.038 0.000 0.611 204 A CB -1.201 17.823 19.000 0.041 0.000 0.835 204 A HN 0.355 nan 8.150 nan 0.000 0.443 205 T N -0.963 113.522 114.554 -0.114 0.000 2.929 205 T HA 0.008 4.356 4.350 -0.002 0.000 0.271 205 T C 1.628 176.271 174.700 -0.096 0.000 1.085 205 T CA 1.936 63.977 62.100 -0.097 0.000 1.125 205 T CB -0.455 68.344 68.868 -0.115 0.000 0.874 205 T HN 0.490 nan 8.240 nan 0.000 0.494 206 G N 0.265 109.004 108.800 -0.102 0.000 2.411 206 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.213 206 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.213 206 G C 1.902 176.681 174.900 -0.203 0.000 1.166 206 G CA 0.917 45.947 45.100 -0.116 0.000 0.802 206 G HN 0.633 nan 8.290 nan 0.000 0.533 207 S N 0.071 115.642 115.700 -0.216 0.000 2.461 207 S HA 0.124 4.593 4.470 -0.002 0.000 0.228 207 S C 2.217 176.626 174.600 -0.318 0.000 1.005 207 S CA 0.476 58.484 58.200 -0.320 0.000 0.942 207 S CB -0.100 63.010 63.200 -0.149 0.000 0.776 207 S HN 0.271 nan 8.310 nan 0.000 0.514 208 I N 1.666 122.129 120.570 -0.178 0.000 2.928 208 I HA 0.102 4.271 4.170 -0.002 0.000 0.266 208 I C 2.186 178.224 176.117 -0.133 0.000 1.234 208 I CA 0.746 61.973 61.300 -0.121 0.000 1.483 208 I CB -0.357 37.604 38.000 -0.064 0.000 1.097 208 I HN 0.462 nan 8.210 nan 0.000 0.455 209 G N -0.069 108.632 108.800 -0.165 0.000 2.426 209 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.214 209 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.214 209 G C 1.730 176.511 174.900 -0.197 0.000 1.156 209 G CA 0.554 45.570 45.100 -0.140 0.000 0.802 209 G HN 0.460 nan 8.290 nan 0.000 0.534 210 A N 1.116 123.717 122.820 -0.365 0.000 1.972 210 A HA 0.291 4.609 4.320 -0.002 0.000 0.219 210 A C 2.707 180.031 177.584 -0.435 0.000 1.169 210 A CA 2.178 53.896 52.037 -0.532 0.000 0.635 210 A CB -0.555 17.812 19.000 -1.057 0.000 0.810 210 A HN 0.637 nan 8.150 nan 0.000 0.446 211 A N -0.698 121.906 122.820 -0.361 0.000 1.854 211 A HA 0.078 4.397 4.320 -0.002 0.000 0.214 211 A C 2.176 179.842 177.584 0.136 0.000 1.192 211 A CA 1.515 53.590 52.037 0.064 0.000 0.611 211 A CB -0.954 18.097 19.000 0.084 0.000 0.832 211 A HN 0.363 nan 8.150 nan 0.000 0.442 212 V N 0.166 120.096 119.914 0.026 0.000 2.407 212 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 212 V C 2.676 178.783 176.094 0.021 0.000 1.055 212 V CA 2.324 64.639 62.300 0.025 0.000 1.049 212 V CB -0.750 31.070 31.823 -0.005 0.000 0.662 212 V HN 0.747 nan 8.190 nan 0.000 0.455 213 Q N -0.046 119.754 119.800 0.000 0.000 2.230 213 Q HA -0.073 4.266 4.340 -0.002 0.000 0.202 213 Q C 2.029 178.049 176.000 0.032 0.000 0.963 213 Q CA 1.362 57.167 55.803 0.003 0.000 0.866 213 Q CB -0.216 28.509 28.738 -0.021 0.000 0.931 213 Q HN 0.656 nan 8.270 nan 0.000 0.452 214 G N -0.596 108.250 108.800 0.075 0.000 2.985 214 G HA2 0.078 4.037 3.960 -0.002 0.000 0.209 214 G HA3 0.078 4.037 3.960 -0.002 0.000 0.209 214 G C 0.797 175.730 174.900 0.055 0.000 1.165 214 G CA 0.001 45.165 45.100 0.107 0.000 0.776 214 G HN 0.278 nan 8.290 nan 0.000 0.541 215 L N -0.358 120.893 121.223 0.048 0.000 3.086 215 L HA 0.376 4.714 4.340 -0.002 0.000 0.274 215 L C 1.338 178.214 176.870 0.009 0.000 1.184 215 L CA 0.121 54.970 54.840 0.015 0.000 1.002 215 L CB 0.431 42.507 42.059 0.029 0.000 1.383 215 L HN 0.281 nan 8.230 nan 0.000 0.582 221 S N 0.854 116.553 115.700 -0.002 0.000 2.713 221 S HA 0.802 5.271 4.470 -0.002 0.000 0.277 221 S C 1.167 175.764 174.600 -0.004 0.000 1.168 221 S CA 0.102 58.301 58.200 -0.002 0.000 0.994 221 S CB 1.378 64.577 63.200 -0.001 0.000 1.054 221 S HN 0.855 nan 8.310 nan 0.000 0.555 222 G N 0.085 108.882 108.800 -0.005 0.000 2.394 222 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.215 222 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.215 222 G C 0.700 175.594 174.900 -0.009 0.000 1.165 222 G CA 0.689 45.784 45.100 -0.009 0.000 0.784 222 G HN 0.703 nan 8.290 nan 0.000 0.535 223 D N 0.790 121.187 120.400 -0.006 0.000 2.117 223 D HA -0.041 4.597 4.640 -0.002 0.000 0.197 223 D C 2.436 178.732 176.300 -0.006 0.000 0.987 223 D CA 0.972 54.968 54.000 -0.006 0.000 0.829 223 D CB -0.212 40.586 40.800 -0.004 0.000 0.961 223 D HN 0.447 nan 8.370 nan 0.000 0.460 224 E N -0.059 120.138 120.200 -0.005 0.000 2.204 224 E HA -0.077 4.271 4.350 -0.002 0.000 0.194 224 E C 2.087 178.684 176.600 -0.006 0.000 0.989 224 E CA 0.184 56.582 56.400 -0.004 0.000 0.824 224 E CB 0.052 29.750 29.700 -0.002 0.000 0.756 224 E HN 0.259 nan 8.360 nan 0.000 0.477 225 L N 0.822 122.040 121.223 -0.008 0.000 2.068 225 L HA -0.125 4.214 4.340 -0.002 0.000 0.204 225 L C 2.633 179.493 176.870 -0.016 0.000 1.076 225 L CA 1.600 56.434 54.840 -0.012 0.000 0.753 225 L CB -0.384 41.666 42.059 -0.015 0.000 0.910 225 L HN 0.266 nan 8.230 nan 0.000 0.439 226 T N -3.670 110.873 114.554 -0.018 0.000 2.833 226 T HA -0.190 4.158 4.350 -0.002 0.000 0.269 226 T C 1.550 176.239 174.700 -0.018 0.000 1.054 226 T CA 1.226 63.313 62.100 -0.021 0.000 1.135 226 T CB -0.325 68.531 68.868 -0.020 0.000 0.869 226 T HN 0.400 nan 8.240 nan 0.000 0.466 227 E N 0.650 120.842 120.200 -0.012 0.000 2.158 227 E HA 0.112 4.460 4.350 -0.002 0.000 0.191 227 E C 2.176 178.771 176.600 -0.007 0.000 0.982 227 E CA 0.426 56.821 56.400 -0.010 0.000 0.823 227 E CB -0.182 29.515 29.700 -0.007 0.000 0.766 227 E HN 0.473 nan 8.360 nan 0.000 0.468 228 L N 0.650 121.870 121.223 -0.006 0.000 2.027 228 L HA -0.183 4.155 4.340 -0.002 0.000 0.206 228 L C 2.404 179.274 176.870 -0.002 0.000 1.074 228 L CA 0.906 55.746 54.840 -0.001 0.000 0.745 228 L CB -0.195 41.865 42.059 0.001 0.000 0.898 228 L HN 0.154 nan 8.230 nan 0.000 0.433 229 L N -0.836 120.381 121.223 -0.010 0.000 2.017 229 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 229 L C 2.823 179.680 176.870 -0.022 0.000 1.073 229 L CA 1.192 56.023 54.840 -0.015 0.000 0.745 229 L CB -0.751 41.291 42.059 -0.029 0.000 0.894 229 L HN 0.239 nan 8.230 nan 0.000 0.432 230 A N 0.356 123.162 122.820 -0.025 0.000 1.902 230 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 230 A C 2.377 179.948 177.584 -0.021 0.000 1.181 230 A CA 1.673 53.693 52.037 -0.029 0.000 0.623 230 A CB -1.277 17.707 19.000 -0.025 0.000 0.818 230 A HN 0.452 nan 8.150 nan 0.000 0.443 231 G N -0.247 108.547 108.800 -0.011 0.000 2.470 231 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.220 231 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.220 231 G C 1.429 176.330 174.900 0.002 0.000 1.121 231 G CA 1.098 46.196 45.100 -0.004 0.000 0.766 231 G HN 0.515 nan 8.290 nan 0.000 0.553 232 I N 1.024 121.597 120.570 0.005 0.000 2.206 232 I HA -0.079 4.090 4.170 -0.002 0.000 0.239 232 I C 2.958 179.081 176.117 0.010 0.000 1.078 232 I CA 1.669 62.982 61.300 0.021 0.000 1.367 232 I CB -0.537 37.486 38.000 0.038 0.000 1.078 232 I HN 0.232 nan 8.210 nan 0.000 0.413 233 T N -1.517 113.023 114.554 -0.023 0.000 3.148 233 T HA 0.212 4.561 4.350 -0.002 0.000 0.253 233 T C 1.531 176.198 174.700 -0.055 0.000 1.134 233 T CA 0.447 62.509 62.100 -0.063 0.000 1.051 233 T CB 0.116 68.886 68.868 -0.164 0.000 0.959 233 T HN 0.608 nan 8.240 nan 0.000 0.525 234 G N 1.860 110.640 108.800 -0.034 0.000 2.155 234 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.257 234 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.257 234 G C 0.298 175.176 174.900 -0.038 0.000 0.983 234 G CA 0.528 45.611 45.100 -0.028 0.000 0.676 234 G HN 1.126 nan 8.290 nan 0.000 0.528 235 T N -1.746 112.778 114.554 -0.051 0.000 2.788 235 T HA 0.586 4.935 4.350 -0.002 0.000 0.287 235 T C 0.218 174.895 174.700 -0.038 0.000 1.007 235 T CA -0.179 61.889 62.100 -0.053 0.000 1.005 235 T CB 1.802 70.629 68.868 -0.068 0.000 1.012 235 T HN 0.366 nan 8.240 nan 0.000 0.530 236 E N 0.174 120.352 120.200 -0.036 0.000 2.313 236 E HA 0.269 4.618 4.350 -0.002 0.000 0.272 236 E C 1.098 177.683 176.600 -0.024 0.000 1.038 236 E CA -0.728 55.655 56.400 -0.027 0.000 0.863 236 E CB 1.535 31.219 29.700 -0.026 0.000 1.060 236 E HN 0.413 nan 8.360 nan 0.000 0.402 237 V N 2.629 122.532 119.914 -0.018 0.000 2.407 237 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 237 V C 1.379 177.465 176.094 -0.012 0.000 1.055 237 V CA 1.806 64.097 62.300 -0.015 0.000 1.049 237 V CB -0.530 31.286 31.823 -0.012 0.000 0.662 237 V HN 0.651 nan 8.190 nan 0.000 0.455 238 D N -0.023 120.371 120.400 -0.012 0.000 2.078 238 D HA -0.181 4.457 4.640 -0.002 0.000 0.193 238 D C 2.264 178.561 176.300 -0.005 0.000 0.990 238 D CA 1.917 55.913 54.000 -0.008 0.000 0.827 238 D CB -0.683 40.111 40.800 -0.010 0.000 0.975 238 D HN 0.465 nan 8.370 nan 0.000 0.451 239 C N 0.856 120.149 119.300 -0.012 0.000 2.388 239 C HA -0.161 4.297 4.460 -0.002 0.000 0.277 239 C C 2.776 177.771 174.990 0.009 0.000 1.210 239 C CA 0.251 59.264 59.018 -0.010 0.000 1.743 239 C CB -1.163 26.558 27.740 -0.032 0.000 2.047 239 C HN 0.315 nan 8.230 nan 0.000 0.458 240 L N 1.104 122.324 121.223 -0.005 0.000 2.021 240 L HA -0.198 4.141 4.340 -0.002 0.000 0.215 240 L C 2.628 179.499 176.870 0.002 0.000 1.074 240 L CA 1.874 56.710 54.840 -0.006 0.000 0.760 240 L CB -0.784 41.261 42.059 -0.024 0.000 0.889 240 L HN 0.302 nan 8.230 nan 0.000 0.433 241 R N -1.061 119.440 120.500 0.002 0.000 2.070 241 R HA -0.115 4.223 4.340 -0.002 0.000 0.232 241 R C 2.257 178.572 176.300 0.024 0.000 1.138 241 R CA 1.467 57.570 56.100 0.005 0.000 0.936 241 R CB -0.782 29.519 30.300 0.002 0.000 0.839 241 R HN 0.510 nan 8.270 nan 0.000 0.429 242 A N 0.496 123.337 122.820 0.036 0.000 1.917 242 A HA -0.261 4.057 4.320 -0.002 0.000 0.219 242 A C 2.420 180.066 177.584 0.103 0.000 1.182 242 A CA 1.781 53.854 52.037 0.059 0.000 0.633 242 A CB -1.124 17.909 19.000 0.054 0.000 0.819 242 A HN 0.606 nan 8.150 nan 0.000 0.448 243 C N -0.983 118.390 119.300 0.121 0.000 2.462 243 C HA -0.118 4.340 4.460 -0.002 0.000 0.278 243 C C 2.779 177.834 174.990 0.108 0.000 1.253 243 C CA 1.683 60.818 59.018 0.195 0.000 1.713 243 C CB -1.250 26.610 27.740 0.200 0.000 2.049 243 C HN 0.741 nan 8.230 nan 0.000 0.477 244 Q N 0.177 119.993 119.800 0.026 0.000 2.096 244 Q HA -0.249 4.089 4.340 -0.002 0.000 0.204 244 Q C 2.063 178.049 176.000 -0.023 0.000 0.982 244 Q CA 2.237 58.012 55.803 -0.046 0.000 0.850 244 Q CB -0.195 28.501 28.738 -0.069 0.000 0.901 244 Q HN 0.753 nan 8.270 nan 0.000 0.422 245 E N -0.036 120.176 120.200 0.021 0.000 2.106 245 E HA -0.228 4.120 4.350 -0.002 0.000 0.192 245 E C 1.989 178.636 176.600 0.079 0.000 0.984 245 E CA 1.031 57.454 56.400 0.038 0.000 0.806 245 E CB -0.030 29.693 29.700 0.039 0.000 0.750 245 E HN 0.426 nan 8.360 nan 0.000 0.458 246 Q N 0.671 120.545 119.800 0.123 0.000 2.119 246 Q HA -0.139 4.199 4.340 -0.002 0.000 0.201 246 Q C 2.104 178.271 176.000 0.279 0.000 0.972 246 Q CA 0.956 56.871 55.803 0.187 0.000 0.847 246 Q CB 0.085 28.955 28.738 0.220 0.000 0.903 246 Q HN 0.295 nan 8.270 nan 0.000 0.433 247 I N 0.549 121.241 120.570 0.202 0.000 2.202 247 I HA -0.261 3.907 4.170 -0.002 0.000 0.242 247 I C 1.927 178.133 176.117 0.149 0.000 1.091 247 I CA 1.371 62.722 61.300 0.085 0.000 1.368 247 I CB -0.274 37.627 38.000 -0.165 0.000 1.058 247 I HN 0.249 nan 8.210 nan 0.000 0.410 248 E N 1.082 121.342 120.200 0.099 0.000 2.153 248 E HA -0.196 4.152 4.350 -0.002 0.000 0.194 248 E C 2.282 178.972 176.600 0.150 0.000 0.988 248 E CA 1.265 57.753 56.400 0.147 0.000 0.811 248 E CB -0.183 29.559 29.700 0.070 0.000 0.746 248 E HN 0.528 nan 8.360 nan 0.000 0.466 249 A N 1.309 124.209 122.820 0.132 0.000 1.929 249 A HA 0.044 4.362 4.320 -0.002 0.000 0.216 249 A C 2.359 180.025 177.584 0.136 0.000 1.176 249 A CA 1.270 53.378 52.037 0.117 0.000 0.628 249 A CB -0.418 18.642 19.000 0.099 0.000 0.816 249 A HN 0.274 nan 8.150 nan 0.000 0.444 250 A N -0.614 122.319 122.820 0.189 0.000 1.969 250 A HA 0.045 4.364 4.320 -0.002 0.000 0.218 250 A C 2.073 179.761 177.584 0.173 0.000 1.169 250 A CA 1.523 53.686 52.037 0.210 0.000 0.635 250 A CB -0.492 18.730 19.000 0.369 0.000 0.810 250 A HN 0.536 nan 8.150 nan 0.000 0.445 251 L N 0.133 121.455 121.223 0.164 0.000 2.027 251 L HA -0.118 4.220 4.340 -0.002 0.000 0.206 251 L C 2.450 179.376 176.870 0.094 0.000 1.074 251 L CA 1.966 56.876 54.840 0.118 0.000 0.745 251 L CB -0.418 41.723 42.059 0.136 0.000 0.898 251 L HN 0.378 nan 8.230 nan 0.000 0.433 252 R N -0.587 119.972 120.500 0.099 0.000 2.235 252 R HA -0.050 4.288 4.340 -0.002 0.000 0.213 252 R C 1.311 177.651 176.300 0.066 0.000 1.059 252 R CA 1.173 57.318 56.100 0.075 0.000 0.997 252 R CB -0.230 30.114 30.300 0.074 0.000 0.884 252 R HN 0.492 nan 8.270 nan 0.000 0.462 253 E N 0.696 120.943 120.200 0.078 0.000 2.501 253 E HA 0.045 4.393 4.350 -0.002 0.000 0.201 253 E C -0.024 176.622 176.600 0.075 0.000 1.016 253 E CA -0.186 56.254 56.400 0.067 0.000 0.920 253 E CB 0.794 30.534 29.700 0.065 0.000 1.023 253 E HN 0.234 nan 8.360 nan 0.000 0.474 254 S N 0.000 115.756 115.700 0.093 0.000 2.498 254 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 254 S CA 0.000 58.272 58.200 0.119 0.000 1.107 254 S CB 0.000 63.301 63.200 0.168 0.000 0.593 254 S HN 0.000 nan 8.310 nan 0.000 0.517