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 3lb3_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 175.026 174.900 0.211 0.000 0.946 1 G CA 0.000 45.193 45.100 0.155 0.000 0.502 2 F N 1.140 121.094 119.950 0.007 0.000 2.102 2 F HA 0.082 4.610 4.527 0.001 0.000 0.298 2 F C 2.671 178.447 175.800 -0.039 0.000 1.105 2 F CA 2.271 60.205 58.000 -0.111 0.000 1.239 2 F CB 0.166 38.961 39.000 -0.342 0.000 0.991 2 F HN 0.207 nan 8.300 nan 0.000 0.474 3 K N 0.128 120.545 120.400 0.028 0.000 2.057 3 K HA -0.220 4.101 4.320 0.002 0.000 0.207 3 K C 2.092 178.673 176.600 -0.032 0.000 1.049 3 K CA 1.528 57.787 56.287 -0.047 0.000 0.931 3 K CB -0.718 31.797 32.500 0.025 0.000 0.714 3 K HN 0.328 nan 8.250 nan 0.000 0.440 4 Q N 1.509 121.324 119.800 0.026 0.000 2.119 4 Q HA -0.124 4.217 4.340 0.002 0.000 0.201 4 Q C 1.271 177.306 176.000 0.060 0.000 0.972 4 Q CA 1.693 57.517 55.803 0.035 0.000 0.847 4 Q CB -0.187 28.575 28.738 0.039 0.000 0.903 4 Q HN 0.177 nan 8.270 nan 0.000 0.433 5 D N -0.133 120.349 120.400 0.136 0.000 2.149 5 D HA -0.163 4.478 4.640 0.002 0.000 0.198 5 D C 1.806 178.213 176.300 0.180 0.000 0.990 5 D CA 1.281 55.447 54.000 0.276 0.000 0.839 5 D CB -0.202 40.988 40.800 0.649 0.000 0.948 5 D HN 0.378 nan 8.370 nan 0.000 0.460 6 I N 1.098 121.714 120.570 0.078 0.000 2.163 6 I HA -0.302 3.869 4.170 0.002 0.000 0.243 6 I C 2.490 178.618 176.117 0.018 0.000 1.085 6 I CA 1.278 62.588 61.300 0.017 0.000 1.347 6 I CB -0.279 37.654 38.000 -0.112 0.000 1.044 6 I HN -0.056 nan 8.210 nan 0.000 0.408 7 A N 0.222 123.052 122.820 0.015 0.000 1.902 7 A HA -0.215 4.106 4.320 0.002 0.000 0.217 7 A C 2.388 179.995 177.584 0.039 0.000 1.181 7 A CA 2.508 54.560 52.037 0.024 0.000 0.623 7 A CB -1.135 17.876 19.000 0.018 0.000 0.818 7 A HN 0.406 nan 8.150 nan 0.000 0.443 8 T N 0.425 115.002 114.554 0.038 0.000 2.652 8 T HA -0.131 4.220 4.350 0.002 0.000 0.267 8 T C 1.810 176.539 174.700 0.049 0.000 1.039 8 T CA 1.663 63.788 62.100 0.042 0.000 1.153 8 T CB -0.444 68.420 68.868 -0.006 0.000 0.863 8 T HN 0.437 nan 8.240 nan 0.000 0.428 9 I N 0.551 121.086 120.570 -0.057 0.000 2.179 9 I HA -0.172 3.999 4.170 0.002 0.000 0.242 9 I C 2.755 178.928 176.117 0.093 0.000 1.088 9 I CA 1.350 62.571 61.300 -0.132 0.000 1.357 9 I CB -0.349 37.511 38.000 -0.234 0.000 1.051 9 I HN 0.109 nan 8.210 nan 0.000 0.409 10 R N 0.600 121.139 120.500 0.066 0.000 2.193 10 R HA -0.096 4.245 4.340 0.002 0.000 0.229 10 R C 2.255 178.608 176.300 0.089 0.000 1.110 10 R CA 1.170 57.315 56.100 0.074 0.000 0.988 10 R CB -0.493 29.837 30.300 0.050 0.000 0.871 10 R HN 0.456 nan 8.270 nan 0.000 0.458 11 G N -0.231 108.634 108.800 0.109 0.000 2.650 11 G HA2 -0.173 3.788 3.960 0.002 0.000 0.214 11 G HA3 -0.173 3.788 3.960 0.002 0.000 0.214 11 G C 0.228 175.198 174.900 0.117 0.000 1.136 11 G CA 0.449 45.610 45.100 0.102 0.000 0.789 11 G HN 0.197 nan 8.290 nan 0.000 0.536 12 D N -1.126 119.384 120.400 0.183 0.000 3.256 12 D HA 0.099 4.740 4.640 0.002 0.000 0.332 12 D C 1.359 177.744 176.300 0.141 0.000 1.327 12 D CA -0.493 53.576 54.000 0.115 0.000 0.735 12 D CB -0.281 40.542 40.800 0.037 0.000 1.280 12 D HN 0.033 nan 8.370 nan 0.000 0.572 13 L N 0.435 121.730 121.223 0.120 0.000 2.017 13 L HA 0.039 4.380 4.340 0.002 0.000 0.208 13 L C 2.379 179.247 176.870 -0.004 0.000 1.073 13 L CA 1.255 56.154 54.840 0.098 0.000 0.745 13 L CB 0.001 42.105 42.059 0.076 0.000 0.894 13 L HN 0.117 nan 8.230 nan 0.000 0.432 14 R N -1.110 119.374 120.500 -0.027 0.000 2.091 14 R HA -0.172 4.169 4.340 0.002 0.000 0.238 14 R C 2.043 178.275 176.300 -0.114 0.000 1.136 14 R CA 2.119 58.179 56.100 -0.067 0.000 0.959 14 R CB -0.336 29.943 30.300 -0.035 0.000 0.856 14 R HN 0.368 nan 8.270 nan 0.000 0.437 15 T N -0.069 114.408 114.554 -0.128 0.000 2.708 15 T HA -0.144 4.207 4.350 0.002 0.000 0.266 15 T C 1.393 175.937 174.700 -0.260 0.000 1.037 15 T CA 1.550 63.532 62.100 -0.196 0.000 1.146 15 T CB -0.411 68.302 68.868 -0.259 0.000 0.865 15 T HN 0.263 nan 8.240 nan 0.000 0.435 16 Y N 1.584 121.771 120.300 -0.188 0.000 2.181 16 Y HA 0.023 4.575 4.550 0.002 0.000 0.288 16 Y C 2.743 178.251 175.900 -0.654 0.000 1.146 16 Y CA 0.475 58.375 58.100 -0.333 0.000 1.164 16 Y CB -1.050 37.263 38.460 -0.244 0.000 0.982 16 Y HN 0.193 nan 8.280 nan 0.000 0.515 17 A N 0.012 122.487 122.820 -0.575 0.000 1.865 17 A HA -0.290 4.031 4.320 0.002 0.000 0.217 17 A C 2.145 179.300 177.584 -0.714 0.000 1.191 17 A CA 2.094 53.422 52.037 -1.182 0.000 0.623 17 A CB -0.833 17.759 19.000 -0.680 0.000 0.826 17 A HN 0.548 nan 8.150 nan 0.000 0.444 18 Q N -0.373 119.226 119.800 -0.334 0.000 2.050 18 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 18 Q C 1.811 177.776 176.000 -0.057 0.000 0.980 18 Q CA 1.595 57.354 55.803 -0.074 0.000 0.840 18 Q CB -0.344 28.435 28.738 0.070 0.000 0.898 18 Q HN 0.913 nan 8.270 nan 0.000 0.424 19 D N 0.292 120.588 120.400 -0.174 0.000 2.224 19 D HA -0.138 4.503 4.640 0.002 0.000 0.205 19 D C 1.629 177.749 176.300 -0.299 0.000 0.965 19 D CA 0.885 54.791 54.000 -0.157 0.000 0.852 19 D CB -0.333 40.436 40.800 -0.052 0.000 0.947 19 D HN 0.301 nan 8.370 nan 0.000 0.494 20 I N -0.661 119.596 120.570 -0.522 0.000 2.286 20 I HA -0.133 4.038 4.170 0.002 0.000 0.245 20 I C 2.127 178.251 176.117 0.012 0.000 1.104 20 I CA 0.670 61.718 61.300 -0.420 0.000 1.397 20 I CB -0.281 37.416 38.000 -0.504 0.000 1.072 20 I HN -0.111 nan 8.210 nan 0.000 0.417 21 F N 1.528 121.410 119.950 -0.113 0.000 2.186 21 F HA -0.140 4.388 4.527 0.002 0.000 0.299 21 F C 2.126 178.025 175.800 0.165 0.000 1.090 21 F CA 1.463 59.527 58.000 0.107 0.000 1.307 21 F CB -0.368 38.639 39.000 0.011 0.000 1.019 21 F HN -0.099 nan 8.300 nan 0.000 0.489 22 L N -0.334 120.901 121.223 0.019 0.000 2.046 22 L HA -0.197 4.144 4.340 0.002 0.000 0.208 22 L C 2.797 179.623 176.870 -0.073 0.000 1.077 22 L CA 1.188 55.974 54.840 -0.090 0.000 0.747 22 L CB -1.240 40.799 42.059 -0.035 0.000 0.896 22 L HN 0.195 nan 8.230 nan 0.000 0.432 23 A N 0.144 122.972 122.820 0.013 0.000 1.892 23 A HA -0.305 4.016 4.320 0.002 0.000 0.218 23 A C 2.176 179.820 177.584 0.100 0.000 1.188 23 A CA 1.961 54.038 52.037 0.066 0.000 0.631 23 A CB -0.930 18.153 19.000 0.138 0.000 0.822 23 A HN 0.437 nan 8.150 nan 0.000 0.447 24 F N 0.614 120.577 119.950 0.022 0.000 2.095 24 F HA -0.146 4.382 4.527 0.002 0.000 0.298 24 F C 1.873 177.718 175.800 0.075 0.000 1.104 24 F CA 1.858 59.931 58.000 0.121 0.000 1.232 24 F CB -0.443 38.647 39.000 0.149 0.000 0.987 24 F HN 0.138 nan 8.300 nan 0.000 0.475 25 L N 0.169 121.136 121.223 -0.427 0.000 2.141 25 L HA -0.199 4.142 4.340 0.002 0.000 0.209 25 L C 2.205 178.898 176.870 -0.295 0.000 1.094 25 L CA 1.026 55.557 54.840 -0.515 0.000 0.763 25 L CB -0.807 40.936 42.059 -0.526 0.000 0.908 25 L HN 0.203 nan 8.230 nan 0.000 0.437 26 N N 0.255 118.826 118.700 -0.215 0.000 2.216 26 N HA -0.171 4.570 4.740 0.002 0.000 0.183 26 N C 1.778 177.177 175.510 -0.186 0.000 1.017 26 N CA 1.023 53.975 53.050 -0.163 0.000 0.861 26 N CB -0.008 38.407 38.487 -0.119 0.000 0.986 26 N HN 0.312 nan 8.380 nan 0.000 0.428 27 K N -0.204 120.057 120.400 -0.232 0.000 2.155 27 K HA -0.072 4.249 4.320 0.002 0.000 0.203 27 K C -0.247 175.971 176.600 -0.636 0.000 1.052 27 K CA 0.998 57.023 56.287 -0.437 0.000 0.948 27 K CB 0.152 32.344 32.500 -0.512 0.000 0.728 27 K HN 0.120 nan 8.250 nan 0.000 0.448 28 Y N -0.317 119.867 120.300 -0.193 0.000 2.584 28 Y HA 0.285 4.836 4.550 0.002 0.000 0.358 28 Y C -2.222 173.544 175.900 -0.224 0.000 1.028 28 Y CA -2.454 55.530 58.100 -0.193 0.000 1.148 28 Y CB 1.464 39.785 38.460 -0.231 0.000 1.126 28 Y HN 0.096 nan 8.280 nan 0.000 0.658 29 P HA -0.110 nan 4.420 nan 0.000 0.220 29 P C 0.819 178.118 177.300 -0.001 0.000 1.148 29 P CA 1.415 64.482 63.100 -0.055 0.000 0.803 29 P CB 0.490 32.161 31.700 -0.049 0.000 0.782 30 D N -0.959 119.461 120.400 0.034 0.000 2.348 30 D HA -0.097 4.545 4.640 0.002 0.000 0.216 30 D C 1.677 178.028 176.300 0.085 0.000 0.970 30 D CA 0.585 54.613 54.000 0.047 0.000 0.889 30 D CB -0.300 40.531 40.800 0.051 0.000 0.912 30 D HN 0.137 nan 8.370 nan 0.000 0.524 31 E N 0.059 120.334 120.200 0.124 0.000 2.418 31 E HA -0.062 4.289 4.350 0.002 0.000 0.197 31 E C 1.629 178.503 176.600 0.458 0.000 1.026 31 E CA 0.235 56.816 56.400 0.302 0.000 0.862 31 E CB 0.027 29.809 29.700 0.137 0.000 0.799 31 E HN 0.398 nan 8.360 nan 0.000 0.518 32 R N 0.913 121.589 120.500 0.293 0.000 2.285 32 R HA -0.077 4.264 4.340 0.002 0.000 0.213 32 R C 2.288 178.747 176.300 0.264 0.000 1.068 32 R CA 0.721 57.067 56.100 0.410 0.000 1.004 32 R CB -0.278 30.160 30.300 0.230 0.000 0.873 32 R HN 0.171 nan 8.270 nan 0.000 0.467 33 R N -0.328 120.194 120.500 0.035 0.000 2.293 33 R HA -0.136 4.205 4.340 0.002 0.000 0.219 33 R C 0.602 176.699 176.300 -0.340 0.000 1.091 33 R CA 1.331 57.321 56.100 -0.184 0.000 1.004 33 R CB -0.253 29.865 30.300 -0.303 0.000 0.865 33 R HN 0.280 nan 8.270 nan 0.000 0.469 34 Y N 0.013 120.217 120.300 -0.160 0.000 2.511 34 Y HA 0.249 4.800 4.550 0.002 0.000 0.279 34 Y C -0.059 175.443 175.900 -0.663 0.000 1.157 34 Y CA -0.171 57.641 58.100 -0.479 0.000 1.300 34 Y CB 0.387 38.419 38.460 -0.714 0.000 1.052 34 Y HN -0.096 nan 8.280 nan 0.000 0.529 35 F N 0.485 120.490 119.950 0.093 0.000 2.499 35 F HA 0.402 4.930 4.527 0.002 0.000 0.333 35 F C -0.094 175.562 175.800 -0.241 0.000 1.138 35 F CA -1.803 56.117 58.000 -0.133 0.000 0.945 35 F CB 0.998 39.856 39.000 -0.237 0.000 1.181 35 F HN -0.360 nan 8.300 nan 0.000 0.435 36 K N 1.840 122.190 120.400 -0.084 0.000 2.448 36 K HA 0.074 4.395 4.320 0.002 0.000 0.278 36 K C 0.405 176.960 176.600 -0.076 0.000 1.009 36 K CA 0.194 56.444 56.287 -0.061 0.000 0.995 36 K CB 0.030 32.508 32.500 -0.037 0.000 0.917 36 K HN 0.722 nan 8.250 nan 0.000 0.481 37 N N 0.701 119.421 118.700 0.034 0.000 2.741 37 N HA -0.210 4.531 4.740 0.002 0.000 0.251 37 N C -0.350 175.337 175.510 0.294 0.000 1.112 37 N CA 0.539 53.658 53.050 0.116 0.000 0.750 37 N CB -0.563 37.986 38.487 0.103 0.000 1.119 37 N HN 0.551 nan 8.380 nan 0.000 0.561 38 Y N -1.040 119.323 120.300 0.105 0.000 2.509 38 Y HA 0.323 4.874 4.550 0.002 0.000 0.270 38 Y C 1.212 177.117 175.900 0.008 0.000 1.103 38 Y CA -0.007 58.134 58.100 0.069 0.000 1.278 38 Y CB 0.010 38.553 38.460 0.138 0.000 1.087 38 Y HN -0.084 nan 8.280 nan 0.000 0.542 39 V N 0.208 120.229 119.914 0.178 0.000 2.963 39 V HA 0.320 4.441 4.120 0.002 0.000 0.306 39 V C 1.334 177.450 176.094 0.037 0.000 1.077 39 V CA 0.795 63.144 62.300 0.081 0.000 1.124 39 V CB 0.414 32.274 31.823 0.062 0.000 0.987 39 V HN 0.616 nan 8.190 nan 0.000 0.487 40 G N 2.928 111.730 108.800 0.004 0.000 2.160 40 G HA2 -0.241 3.720 3.960 0.002 0.000 0.251 40 G HA3 -0.241 3.720 3.960 0.002 0.000 0.251 40 G C -0.041 174.841 174.900 -0.031 0.000 1.008 40 G CA 0.479 45.571 45.100 -0.012 0.000 0.724 40 G HN 0.669 nan 8.290 nan 0.000 0.514 41 K N 0.267 120.636 120.400 -0.052 0.000 2.422 41 K HA 0.600 4.921 4.320 0.002 0.000 0.251 41 K C 0.483 177.006 176.600 -0.128 0.000 0.933 41 K CA -0.162 56.072 56.287 -0.089 0.000 0.798 41 K CB 1.910 34.346 32.500 -0.107 0.000 1.238 41 K HN 0.348 nan 8.250 nan 0.000 0.428 42 S N 0.615 116.237 115.700 -0.129 0.000 2.624 42 S HA 0.090 4.562 4.470 0.002 0.000 0.263 42 S C 0.517 174.995 174.600 -0.203 0.000 1.287 42 S CA -0.372 57.745 58.200 -0.140 0.000 0.990 42 S CB 0.748 63.883 63.200 -0.107 0.000 0.950 42 S HN 0.524 nan 8.310 nan 0.000 0.561 43 D N 0.768 121.050 120.400 -0.196 0.000 2.126 43 D HA -0.137 4.504 4.640 0.002 0.000 0.190 43 D C 2.095 178.245 176.300 -0.251 0.000 1.001 43 D CA 1.606 55.462 54.000 -0.241 0.000 0.841 43 D CB -0.293 40.412 40.800 -0.158 0.000 0.949 43 D HN 0.546 nan 8.370 nan 0.000 0.446 44 Q N 0.349 120.047 119.800 -0.169 0.000 2.170 44 Q HA -0.122 4.219 4.340 0.002 0.000 0.203 44 Q C 2.107 178.012 176.000 -0.159 0.000 0.976 44 Q CA 0.869 56.588 55.803 -0.141 0.000 0.858 44 Q CB -0.168 28.514 28.738 -0.094 0.000 0.907 44 Q HN 0.551 nan 8.270 nan 0.000 0.433 45 E N 0.404 120.502 120.200 -0.171 0.000 2.051 45 E HA -0.127 4.224 4.350 0.002 0.000 0.192 45 E C 2.217 178.674 176.600 -0.239 0.000 0.991 45 E CA 0.679 56.982 56.400 -0.162 0.000 0.799 45 E CB -0.088 29.532 29.700 -0.135 0.000 0.748 45 E HN 0.249 nan 8.360 nan 0.000 0.449 46 L N 0.877 121.855 121.223 -0.409 0.000 2.042 46 L HA -0.217 4.124 4.340 0.002 0.000 0.210 46 L C 2.278 178.743 176.870 -0.675 0.000 1.076 46 L CA 1.343 55.733 54.840 -0.750 0.000 0.749 46 L CB -0.288 40.969 42.059 -1.337 0.000 0.893 46 L HN 0.022 nan 8.230 nan 0.000 0.432 47 K N -0.337 119.787 120.400 -0.460 0.000 2.362 47 K HA -0.100 4.221 4.320 0.002 0.000 0.200 47 K C 2.074 178.649 176.600 -0.042 0.000 1.046 47 K CA 1.349 57.546 56.287 -0.149 0.000 0.952 47 K CB -0.058 32.388 32.500 -0.090 0.000 0.753 47 K HN 0.361 nan 8.250 nan 0.000 0.466 48 S N -0.197 115.454 115.700 -0.082 0.000 2.524 48 S HA 0.125 4.596 4.470 0.002 0.000 0.216 48 S C 0.726 175.324 174.600 -0.004 0.000 0.987 48 S CA -0.311 57.870 58.200 -0.032 0.000 0.909 48 S CB -0.033 63.140 63.200 -0.044 0.000 0.781 48 S HN 0.056 nan 8.310 nan 0.000 0.521 49 M N 2.028 121.625 119.600 -0.006 0.000 2.227 49 M HA 0.345 4.826 4.480 0.002 0.000 0.349 49 M C 1.522 177.885 176.300 0.104 0.000 1.443 49 M CA -0.061 55.269 55.300 0.050 0.000 1.110 49 M CB 1.060 33.703 32.600 0.071 0.000 1.773 49 M HN 0.361 nan 8.290 nan 0.000 0.463 50 A N 4.257 127.127 122.820 0.083 0.000 1.948 50 A HA -0.187 4.134 4.320 0.002 0.000 0.220 50 A C 2.143 179.793 177.584 0.111 0.000 1.177 50 A CA 1.944 54.033 52.037 0.087 0.000 0.636 50 A CB -0.473 18.567 19.000 0.066 0.000 0.815 50 A HN 0.915 nan 8.150 nan 0.000 0.449 51 K N -1.646 118.817 120.400 0.104 0.000 2.155 51 K HA -0.128 4.193 4.320 0.002 0.000 0.203 51 K C 1.846 178.501 176.600 0.092 0.000 1.052 51 K CA 1.352 57.662 56.287 0.037 0.000 0.948 51 K CB -0.339 32.109 32.500 -0.086 0.000 0.728 51 K HN 0.377 nan 8.250 nan 0.000 0.448 52 F N 1.616 121.595 119.950 0.050 0.000 2.069 52 F HA -0.091 4.437 4.527 0.002 0.000 0.298 52 F C 2.095 177.931 175.800 0.060 0.000 1.113 52 F CA 2.280 60.309 58.000 0.047 0.000 1.214 52 F CB -0.782 38.146 39.000 -0.120 0.000 0.978 52 F HN 0.113 nan 8.300 nan 0.000 0.474 53 G N -0.755 108.141 108.800 0.159 0.000 2.421 53 G HA2 -0.355 3.606 3.960 0.002 0.000 0.216 53 G HA3 -0.355 3.606 3.960 0.002 0.000 0.216 53 G C 1.233 176.138 174.900 0.009 0.000 1.171 53 G CA 1.108 46.237 45.100 0.048 0.000 0.775 53 G HN 0.475 nan 8.290 nan 0.000 0.543 54 D N -0.387 120.065 120.400 0.086 0.000 2.092 54 D HA -0.148 4.493 4.640 0.002 0.000 0.193 54 D C 2.138 178.515 176.300 0.129 0.000 0.994 54 D CA 1.261 55.333 54.000 0.119 0.000 0.828 54 D CB -0.355 40.559 40.800 0.191 0.000 0.963 54 D HN 0.525 nan 8.370 nan 0.000 0.450 55 H N -1.119 117.931 119.070 -0.034 0.000 2.357 55 H HA -0.069 4.488 4.556 0.002 0.000 0.301 55 H C 2.263 177.498 175.328 -0.155 0.000 1.082 55 H CA 1.631 57.647 56.048 -0.054 0.000 1.342 55 H CB -0.124 29.647 29.762 0.015 0.000 1.389 55 H HN 0.360 nan 8.280 nan 0.000 0.511 56 T N -0.676 113.774 114.554 -0.172 0.000 2.788 56 T HA -0.189 4.162 4.350 0.002 0.000 0.268 56 T C 1.858 176.516 174.700 -0.070 0.000 1.044 56 T CA 1.502 63.418 62.100 -0.306 0.000 1.139 56 T CB -0.191 68.327 68.868 -0.582 0.000 0.867 56 T HN 0.465 nan 8.240 nan 0.000 0.454 57 E N 1.435 121.599 120.200 -0.060 0.000 2.072 57 E HA -0.159 4.192 4.350 0.002 0.000 0.191 57 E C 2.258 178.881 176.600 0.038 0.000 0.985 57 E CA 1.006 57.408 56.400 0.002 0.000 0.801 57 E CB -0.149 29.547 29.700 -0.006 0.000 0.750 57 E HN 0.535 nan 8.360 nan 0.000 0.452 58 K N 0.085 120.483 120.400 -0.003 0.000 2.057 58 K HA -0.123 4.198 4.320 0.002 0.000 0.207 58 K C 2.163 178.750 176.600 -0.021 0.000 1.049 58 K CA 1.396 57.670 56.287 -0.023 0.000 0.931 58 K CB -0.082 32.373 32.500 -0.075 0.000 0.714 58 K HN 0.036 nan 8.250 nan 0.000 0.440 59 V N 0.711 120.602 119.914 -0.038 0.000 2.287 59 V HA -0.257 3.864 4.120 0.002 0.000 0.248 59 V C 1.944 177.958 176.094 -0.134 0.000 1.053 59 V CA 1.865 64.106 62.300 -0.099 0.000 1.027 59 V CB -0.476 31.236 31.823 -0.184 0.000 0.646 59 V HN 0.207 nan 8.190 nan 0.000 0.447 60 F N 0.187 120.074 119.950 -0.104 0.000 2.293 60 F HA -0.048 4.480 4.527 0.001 0.000 0.297 60 F C 2.342 178.127 175.800 -0.025 0.000 1.089 60 F CA 0.994 58.951 58.000 -0.071 0.000 1.377 60 F CB -0.460 38.477 39.000 -0.103 0.000 1.051 60 F HN 0.167 nan 8.300 nan 0.000 0.511 61 N N 0.542 119.313 118.700 0.120 0.000 2.037 61 N HA -0.211 4.530 4.740 0.002 0.000 0.196 61 N C 1.870 177.408 175.510 0.048 0.000 1.034 61 N CA 1.333 54.424 53.050 0.068 0.000 0.861 61 N CB -0.793 37.718 38.487 0.039 0.000 1.039 61 N HN 0.206 nan 8.380 nan 0.000 0.427 62 L N 0.701 121.939 121.223 0.025 0.000 2.109 62 L HA 0.096 4.437 4.340 0.002 0.000 0.207 62 L C 2.198 179.103 176.870 0.058 0.000 1.086 62 L CA 1.269 56.128 54.840 0.031 0.000 0.760 62 L CB -0.615 41.455 42.059 0.019 0.000 0.910 62 L HN 0.179 nan 8.230 nan 0.000 0.437 63 M N -1.605 118.007 119.600 0.019 0.000 2.108 63 M HA -0.243 4.238 4.480 0.002 0.000 0.261 63 M C 1.984 178.376 176.300 0.153 0.000 1.066 63 M CA 1.689 57.041 55.300 0.087 0.000 1.107 63 M CB -0.016 32.513 32.600 -0.119 0.000 1.356 63 M HN 0.283 nan 8.290 nan 0.000 0.406 64 M N 0.073 119.734 119.600 0.103 0.000 2.175 64 M HA -0.161 4.320 4.480 0.002 0.000 0.264 64 M C 1.742 178.071 176.300 0.048 0.000 1.063 64 M CA 1.634 56.984 55.300 0.083 0.000 1.119 64 M CB -1.411 31.235 32.600 0.076 0.000 1.377 64 M HN 0.339 nan 8.290 nan 0.000 0.415 65 E N -0.144 120.092 120.200 0.059 0.000 2.051 65 E HA -0.138 4.214 4.350 0.002 0.000 0.192 65 E C 2.164 178.807 176.600 0.071 0.000 0.991 65 E CA 1.267 57.697 56.400 0.051 0.000 0.799 65 E CB -0.183 29.545 29.700 0.047 0.000 0.748 65 E HN 0.257 nan 8.360 nan 0.000 0.449 66 V N 1.569 121.557 119.914 0.123 0.000 2.332 66 V HA -0.285 3.836 4.120 0.002 0.000 0.248 66 V C 2.363 178.579 176.094 0.204 0.000 1.055 66 V CA 1.923 64.340 62.300 0.196 0.000 1.038 66 V CB -0.727 31.276 31.823 0.299 0.000 0.651 66 V HN 0.320 nan 8.190 nan 0.000 0.450 67 A N -0.294 122.564 122.820 0.064 0.000 1.930 67 A HA -0.261 4.061 4.320 0.002 0.000 0.217 67 A C 2.068 179.598 177.584 -0.089 0.000 1.175 67 A CA 2.007 53.877 52.037 -0.280 0.000 0.627 67 A CB -0.592 18.040 19.000 -0.613 0.000 0.815 67 A HN 0.550 nan 8.150 nan 0.000 0.443 68 D N -0.643 119.724 120.400 -0.054 0.000 2.183 68 D HA -0.062 4.579 4.640 0.002 0.000 0.203 68 D C 2.085 178.397 176.300 0.019 0.000 0.969 68 D CA 0.857 54.840 54.000 -0.027 0.000 0.842 68 D CB -0.137 40.652 40.800 -0.018 0.000 0.957 68 D HN 0.394 nan 8.370 nan 0.000 0.484 69 R N 0.017 120.542 120.500 0.040 0.000 2.276 69 R HA 0.259 4.600 4.340 0.002 0.000 0.203 69 R C 0.853 177.187 176.300 0.056 0.000 1.017 69 R CA 0.168 56.295 56.100 0.045 0.000 1.010 69 R CB 0.104 30.433 30.300 0.048 0.000 0.900 69 R HN 0.049 nan 8.270 nan 0.000 0.469 70 A N 0.974 123.844 122.820 0.083 0.000 2.406 70 A HA 0.184 4.505 4.320 0.002 0.000 0.243 70 A C -0.032 177.572 177.584 0.034 0.000 1.082 70 A CA 0.403 52.490 52.037 0.083 0.000 0.786 70 A CB 0.481 19.566 19.000 0.142 0.000 1.029 70 A HN 0.060 nan 8.150 nan 0.000 0.495 71 T N 1.404 115.958 114.554 0.000 0.000 2.812 71 T HA 0.463 4.814 4.350 0.002 0.000 0.282 71 T C -0.860 173.798 174.700 -0.071 0.000 0.990 71 T CA 0.009 62.094 62.100 -0.025 0.000 0.960 71 T CB 0.815 69.671 68.868 -0.020 0.000 0.948 71 T HN 0.699 nan 8.240 nan 0.000 0.438 72 D N 1.430 121.771 120.400 -0.099 0.000 2.686 72 D HA -0.185 4.457 4.640 0.002 0.000 0.235 72 D C 0.767 176.910 176.300 -0.261 0.000 1.160 72 D CA 0.765 54.668 54.000 -0.162 0.000 0.645 72 D CB -1.535 39.199 40.800 -0.110 0.000 1.039 72 D HN 0.954 nan 8.370 nan 0.000 0.423 73 C N -2.864 116.200 119.300 -0.394 0.000 4.392 73 C HA -0.211 4.250 4.460 0.002 0.000 0.280 73 C C 0.859 175.779 174.990 -0.118 0.000 1.381 73 C CA 0.247 58.967 59.018 -0.496 0.000 1.871 73 C CB -2.391 24.917 27.740 -0.720 0.000 1.323 73 C HN 0.446 nan 8.230 nan 0.000 0.772 74 V N 2.963 122.830 119.914 -0.079 0.000 2.333 74 V HA 0.428 4.549 4.120 0.002 0.000 0.274 74 V C -1.154 174.952 176.094 0.019 0.000 1.028 74 V CA -0.950 61.320 62.300 -0.050 0.000 0.851 74 V CB 1.373 33.155 31.823 -0.069 0.000 1.000 74 V HN 0.190 nan 8.190 nan 0.000 0.456 75 P HA 0.238 nan 4.420 nan 0.000 0.274 75 P C -0.295 177.018 177.300 0.022 0.000 1.246 75 P CA -0.473 62.682 63.100 0.092 0.000 0.795 75 P CB 1.086 32.826 31.700 0.067 0.000 1.006 76 L N 0.944 122.187 121.223 0.035 0.000 2.453 76 L HA 0.043 4.384 4.340 0.002 0.000 0.272 76 L C 2.062 178.925 176.870 -0.012 0.000 1.182 76 L CA -0.238 54.607 54.840 0.009 0.000 0.858 76 L CB 0.115 42.185 42.059 0.018 0.000 1.120 76 L HN 0.465 nan 8.230 nan 0.000 0.474 77 A N 2.290 125.096 122.820 -0.024 0.000 1.917 77 A HA -0.214 4.107 4.320 0.002 0.000 0.219 77 A C 2.332 179.898 177.584 -0.029 0.000 1.182 77 A CA 2.141 54.157 52.037 -0.035 0.000 0.633 77 A CB -0.645 18.335 19.000 -0.034 0.000 0.819 77 A HN 0.911 nan 8.150 nan 0.000 0.448 78 S N -0.166 115.524 115.700 -0.017 0.000 2.402 78 S HA -0.172 4.299 4.470 0.002 0.000 0.229 78 S C 1.449 176.045 174.600 -0.007 0.000 1.021 78 S CA 1.321 59.514 58.200 -0.012 0.000 0.974 78 S CB -0.455 62.741 63.200 -0.006 0.000 0.800 78 S HN 0.531 nan 8.310 nan 0.000 0.484 79 D N 2.339 122.740 120.400 0.002 0.000 2.117 79 D HA 0.066 4.708 4.640 0.002 0.000 0.198 79 D C 2.300 178.597 176.300 -0.005 0.000 0.982 79 D CA 1.412 55.421 54.000 0.015 0.000 0.828 79 D CB -0.587 40.240 40.800 0.046 0.000 0.967 79 D HN 0.540 nan 8.370 nan 0.000 0.464 80 A N 1.026 123.823 122.820 -0.038 0.000 1.902 80 A HA -0.230 4.091 4.320 0.002 0.000 0.217 80 A C 2.038 179.578 177.584 -0.074 0.000 1.181 80 A CA 1.905 53.890 52.037 -0.086 0.000 0.623 80 A CB -0.805 18.127 19.000 -0.114 0.000 0.818 80 A HN 0.227 nan 8.150 nan 0.000 0.443 81 N N -0.554 118.116 118.700 -0.050 0.000 2.120 81 N HA -0.129 4.612 4.740 0.002 0.000 0.188 81 N C 1.653 177.149 175.510 -0.023 0.000 1.024 81 N CA 2.295 55.322 53.050 -0.039 0.000 0.852 81 N CB -0.425 38.044 38.487 -0.031 0.000 1.003 81 N HN 0.376 nan 8.380 nan 0.000 0.424 82 T N 0.582 115.129 114.554 -0.013 0.000 2.720 82 T HA -0.077 4.274 4.350 0.002 0.000 0.268 82 T C 1.808 176.518 174.700 0.017 0.000 1.037 82 T CA 1.099 63.197 62.100 -0.003 0.000 1.144 82 T CB -0.269 68.600 68.868 0.000 0.000 0.864 82 T HN 0.189 nan 8.240 nan 0.000 0.444 83 L N 0.560 121.806 121.223 0.038 0.000 2.093 83 L HA -0.047 4.294 4.340 0.002 0.000 0.208 83 L C 2.614 179.587 176.870 0.171 0.000 1.085 83 L CA 0.718 55.645 54.840 0.145 0.000 0.755 83 L CB -0.570 41.538 42.059 0.080 0.000 0.904 83 L HN 0.146 nan 8.230 nan 0.000 0.435 84 V N -0.890 119.033 119.914 0.015 0.000 2.427 84 V HA -0.211 3.910 4.120 0.002 0.000 0.248 84 V C 2.299 178.417 176.094 0.040 0.000 1.051 84 V CA 1.381 63.682 62.300 0.002 0.000 1.048 84 V CB -0.375 31.416 31.823 -0.054 0.000 0.666 84 V HN 0.460 nan 8.190 nan 0.000 0.456 85 Q N -1.097 118.714 119.800 0.019 0.000 2.424 85 Q HA 0.219 4.560 4.340 0.002 0.000 0.204 85 Q C 0.910 176.907 176.000 -0.003 0.000 0.933 85 Q CA 0.061 55.868 55.803 0.006 0.000 0.929 85 Q CB 0.014 28.748 28.738 -0.007 0.000 1.037 85 Q HN 0.538 nan 8.270 nan 0.000 0.511 86 M N 1.850 121.439 119.600 -0.018 0.000 2.284 86 M HA -0.090 4.391 4.480 0.002 0.000 0.351 86 M C 1.375 177.636 176.300 -0.064 0.000 1.443 86 M CA 0.360 55.602 55.300 -0.096 0.000 1.031 86 M CB 0.498 32.926 32.600 -0.286 0.000 1.893 86 M HN 0.034 nan 8.290 nan 0.000 0.456 87 K N 2.145 122.510 120.400 -0.057 0.000 2.113 87 K HA -0.231 4.090 4.320 0.002 0.000 0.208 87 K C 1.177 177.768 176.600 -0.016 0.000 1.047 87 K CA 1.626 57.898 56.287 -0.024 0.000 0.928 87 K CB -0.221 32.265 32.500 -0.023 0.000 0.716 87 K HN 0.666 nan 8.250 nan 0.000 0.446 88 Q N 0.157 119.913 119.800 -0.074 0.000 2.437 88 Q HA -0.058 4.283 4.340 0.002 0.000 0.210 88 Q C 0.763 176.818 176.000 0.091 0.000 0.972 88 Q CA 0.966 56.745 55.803 -0.040 0.000 0.903 88 Q CB -0.008 28.666 28.738 -0.107 0.000 0.967 88 Q HN 0.649 nan 8.270 nan 0.000 0.486 89 H N -1.418 117.662 119.070 0.016 0.000 2.542 89 H HA 0.105 4.662 4.556 0.002 0.000 0.283 89 H C 1.837 177.181 175.328 0.026 0.000 1.059 89 H CA 0.130 56.195 56.048 0.029 0.000 1.162 89 H CB 0.702 30.518 29.762 0.089 0.000 1.539 89 H HN 0.233 nan 8.280 nan 0.000 0.543 90 S N 0.544 116.320 115.700 0.127 0.000 2.419 90 S HA -0.183 4.288 4.470 0.002 0.000 0.235 90 S C 2.021 176.667 174.600 0.078 0.000 1.019 90 S CA 1.349 59.597 58.200 0.082 0.000 0.982 90 S CB -0.195 63.038 63.200 0.054 0.000 0.789 90 S HN 0.398 nan 8.310 nan 0.000 0.490 91 S N 0.458 116.213 115.700 0.092 0.000 2.557 91 S HA 0.430 4.901 4.470 0.002 0.000 0.223 91 S C 0.330 174.990 174.600 0.100 0.000 0.969 91 S CA -0.787 57.481 58.200 0.115 0.000 0.927 91 S CB -0.479 62.822 63.200 0.169 0.000 0.806 91 S HN 0.455 nan 8.310 nan 0.000 0.489 92 L N 2.558 123.795 121.223 0.023 0.000 2.399 92 L HA 0.550 4.891 4.340 0.002 0.000 0.266 92 L C 0.686 177.574 176.870 0.030 0.000 1.114 92 L CA -0.531 54.274 54.840 -0.057 0.000 0.804 92 L CB 1.348 43.353 42.059 -0.090 0.000 1.146 92 L HN 0.300 nan 8.230 nan 0.000 0.451 93 T N -4.085 110.491 114.554 0.036 0.000 2.910 93 T HA 0.227 4.578 4.350 0.002 0.000 0.287 93 T C 1.028 175.789 174.700 0.102 0.000 1.050 93 T CA -0.045 62.087 62.100 0.052 0.000 1.011 93 T CB 1.532 70.427 68.868 0.046 0.000 1.195 93 T HN 0.729 nan 8.240 nan 0.000 0.540 94 T N -1.860 112.723 114.554 0.049 0.000 2.849 94 T HA -0.007 4.345 4.350 0.002 0.000 0.270 94 T C 2.244 177.017 174.700 0.120 0.000 1.066 94 T CA 1.446 63.578 62.100 0.054 0.000 1.130 94 T CB -1.256 67.596 68.868 -0.025 0.000 0.864 94 T HN 0.898 nan 8.240 nan 0.000 0.481 95 G N 1.614 110.461 108.800 0.078 0.000 2.432 95 G HA2 -0.203 3.758 3.960 0.002 0.000 0.219 95 G HA3 -0.203 3.758 3.960 0.002 0.000 0.219 95 G C 1.492 176.412 174.900 0.034 0.000 1.135 95 G CA 0.803 45.936 45.100 0.055 0.000 0.767 95 G HN 0.644 nan 8.290 nan 0.000 0.550 96 N N 0.076 118.791 118.700 0.025 0.000 2.120 96 N HA -0.073 4.668 4.740 0.002 0.000 0.188 96 N C 1.826 177.218 175.510 -0.196 0.000 1.024 96 N CA 1.266 54.256 53.050 -0.100 0.000 0.852 96 N CB -0.312 38.002 38.487 -0.288 0.000 1.003 96 N HN 0.383 nan 8.380 nan 0.000 0.424 97 F N 1.325 121.201 119.950 -0.124 0.000 2.146 97 F HA -0.032 4.496 4.527 0.002 0.000 0.298 97 F C 2.292 178.133 175.800 0.067 0.000 1.096 97 F CA 0.852 58.813 58.000 -0.065 0.000 1.275 97 F CB -0.207 38.777 39.000 -0.027 0.000 1.008 97 F HN 0.038 nan 8.300 nan 0.000 0.480 98 E N 0.551 120.877 120.200 0.211 0.000 2.070 98 E HA -0.251 4.101 4.350 0.002 0.000 0.197 98 E C 2.066 178.743 176.600 0.128 0.000 1.004 98 E CA 1.509 58.009 56.400 0.167 0.000 0.805 98 E CB -0.217 29.539 29.700 0.095 0.000 0.744 98 E HN 0.423 nan 8.360 nan 0.000 0.451 99 K N 0.410 120.801 120.400 -0.016 0.000 2.097 99 K HA -0.157 4.164 4.320 0.002 0.000 0.206 99 K C 2.247 178.882 176.600 0.057 0.000 1.049 99 K CA 0.799 56.984 56.287 -0.171 0.000 0.933 99 K CB -0.191 31.915 32.500 -0.657 0.000 0.717 99 K HN 0.041 nan 8.250 nan 0.000 0.442 100 L N 0.441 121.518 121.223 -0.242 0.000 2.046 100 L HA -0.119 4.222 4.340 0.002 0.000 0.208 100 L C 1.834 178.557 176.870 -0.246 0.000 1.077 100 L CA 1.682 56.164 54.840 -0.596 0.000 0.747 100 L CB -0.378 41.043 42.059 -1.063 0.000 0.896 100 L HN 0.036 nan 8.230 nan 0.000 0.432 101 F N -1.747 118.209 119.950 0.010 0.000 2.325 101 F HA -0.107 4.421 4.527 0.002 0.000 0.299 101 F C 2.280 178.181 175.800 0.169 0.000 1.090 101 F CA 1.087 59.154 58.000 0.112 0.000 1.392 101 F CB -0.448 38.622 39.000 0.117 0.000 1.053 101 F HN -0.126 nan 8.300 nan 0.000 0.521 102 V N -0.060 120.054 119.914 0.333 0.000 2.295 102 V HA -0.327 3.794 4.120 0.002 0.000 0.246 102 V C 2.555 178.835 176.094 0.310 0.000 1.049 102 V CA 1.899 64.388 62.300 0.317 0.000 1.024 102 V CB -1.224 30.810 31.823 0.353 0.000 0.648 102 V HN 0.356 nan 8.190 nan 0.000 0.447 103 A N -0.414 122.625 122.820 0.365 0.000 1.902 103 A HA -0.189 4.133 4.320 0.002 0.000 0.217 103 A C 2.241 179.966 177.584 0.234 0.000 1.181 103 A CA 2.061 54.292 52.037 0.323 0.000 0.623 103 A CB -0.563 18.710 19.000 0.455 0.000 0.818 103 A HN 0.505 nan 8.150 nan 0.000 0.443 104 L N -0.168 121.156 121.223 0.169 0.000 2.012 104 L HA -0.157 4.184 4.340 0.002 0.000 0.210 104 L C 2.387 179.351 176.870 0.157 0.000 1.073 104 L CA 1.818 56.719 54.840 0.101 0.000 0.748 104 L CB -0.274 41.794 42.059 0.014 0.000 0.891 104 L HN 0.197 nan 8.230 nan 0.000 0.431 105 V N 0.185 120.237 119.914 0.230 0.000 2.343 105 V HA -0.318 3.803 4.120 0.002 0.000 0.247 105 V C 2.549 178.753 176.094 0.184 0.000 1.051 105 V CA 2.207 64.644 62.300 0.230 0.000 1.036 105 V CB -0.730 31.256 31.823 0.272 0.000 0.654 105 V HN 0.618 nan 8.190 nan 0.000 0.451 106 E N -0.512 119.800 120.200 0.188 0.000 2.077 106 E HA -0.296 4.055 4.350 0.002 0.000 0.193 106 E C 2.217 178.901 176.600 0.140 0.000 0.989 106 E CA 1.861 58.352 56.400 0.152 0.000 0.800 106 E CB -0.292 29.498 29.700 0.150 0.000 0.746 106 E HN 0.734 nan 8.360 nan 0.000 0.452 107 Y N 0.745 121.072 120.300 0.045 0.000 2.181 107 Y HA -0.184 4.368 4.550 0.002 0.000 0.288 107 Y C 2.236 178.147 175.900 0.018 0.000 1.146 107 Y CA 2.000 60.113 58.100 0.022 0.000 1.164 107 Y CB -0.124 38.331 38.460 -0.009 0.000 0.982 107 Y HN 0.016 nan 8.280 nan 0.000 0.515 108 M N -0.261 119.381 119.600 0.071 0.000 2.132 108 M HA -0.206 4.275 4.480 0.002 0.000 0.263 108 M C 2.255 178.616 176.300 0.102 0.000 1.065 108 M CA 1.771 57.075 55.300 0.006 0.000 1.122 108 M CB -0.311 32.243 32.600 -0.077 0.000 1.365 108 M HN 0.195 nan 8.290 nan 0.000 0.411 109 R N 0.026 120.579 120.500 0.089 0.000 2.120 109 R HA -0.071 4.271 4.340 0.002 0.000 0.234 109 R C 2.107 178.429 176.300 0.037 0.000 1.123 109 R CA 1.451 57.604 56.100 0.088 0.000 0.975 109 R CB -0.360 29.994 30.300 0.090 0.000 0.866 109 R HN 0.352 nan 8.270 nan 0.000 0.446 110 A N 0.785 123.593 122.820 -0.020 0.000 2.178 110 A HA 0.026 4.347 4.320 0.002 0.000 0.211 110 A C 1.087 178.611 177.584 -0.100 0.000 1.157 110 A CA 0.208 52.212 52.037 -0.055 0.000 0.780 110 A CB 0.016 18.979 19.000 -0.061 0.000 0.828 110 A HN 0.324 nan 8.150 nan 0.000 0.476 111 S N -1.376 114.242 115.700 -0.136 0.000 2.669 111 S HA 0.462 4.933 4.470 0.002 0.000 0.270 111 S C 1.249 175.835 174.600 -0.022 0.000 1.225 111 S CA 0.095 58.215 58.200 -0.134 0.000 0.991 111 S CB 1.242 64.331 63.200 -0.185 0.000 0.987 111 S HN 0.475 nan 8.310 nan 0.000 0.552 112 G N -0.164 108.627 108.800 -0.015 0.000 2.650 112 G HA2 0.112 4.073 3.960 0.002 0.000 0.214 112 G HA3 0.112 4.073 3.960 0.002 0.000 0.214 112 G C 0.271 175.146 174.900 -0.041 0.000 1.136 112 G CA 0.161 45.251 45.100 -0.016 0.000 0.789 112 G HN 0.641 nan 8.290 nan 0.000 0.536 113 Q N 0.417 120.176 119.800 -0.069 0.000 2.259 113 Q HA 0.407 4.748 4.340 0.002 0.000 0.249 113 Q C 0.586 176.418 176.000 -0.280 0.000 0.914 113 Q CA -0.177 55.457 55.803 -0.282 0.000 0.904 113 Q CB 1.567 29.908 28.738 -0.662 0.000 1.213 113 Q HN 0.173 nan 8.270 nan 0.000 0.428 114 S N 1.603 117.143 115.700 -0.267 0.000 4.069 114 S HA 0.247 4.718 4.470 0.002 0.000 0.192 114 S C -0.392 174.152 174.600 -0.094 0.000 1.441 114 S CA -0.503 57.626 58.200 -0.118 0.000 0.994 114 S CB -0.868 62.291 63.200 -0.068 0.000 1.456 114 S HN 0.369 nan 8.310 nan 0.000 0.458 115 F N 1.694 121.681 119.950 0.062 0.000 2.506 115 F HA 0.159 4.687 4.527 0.002 0.000 0.351 115 F C 1.268 177.177 175.800 0.181 0.000 1.136 115 F CA -0.502 57.563 58.000 0.109 0.000 1.298 115 F CB 0.419 39.450 39.000 0.053 0.000 1.145 115 F HN 0.265 nan 8.300 nan 0.000 0.593 116 D N 1.418 122.119 120.400 0.503 0.000 2.619 116 D HA 0.086 4.727 4.640 0.002 0.000 0.224 116 D C 0.845 177.464 176.300 0.533 0.000 1.133 116 D CA 0.151 54.397 54.000 0.410 0.000 1.017 116 D CB 0.174 41.177 40.800 0.338 0.000 1.077 116 D HN 0.406 nan 8.370 nan 0.000 0.503 117 S N 1.881 117.838 115.700 0.430 0.000 2.383 117 S HA -0.259 4.212 4.470 0.002 0.000 0.229 117 S C 1.693 176.508 174.600 0.359 0.000 1.030 117 S CA 1.036 59.480 58.200 0.405 0.000 1.002 117 S CB -0.086 63.275 63.200 0.269 0.000 0.829 117 S HN 0.503 nan 8.310 nan 0.000 0.467 118 Q N 1.632 121.584 119.800 0.252 0.000 2.124 118 Q HA -0.055 4.286 4.340 0.002 0.000 0.202 118 Q C 2.111 178.194 176.000 0.138 0.000 0.977 118 Q CA 1.794 57.698 55.803 0.169 0.000 0.850 118 Q CB -0.473 28.333 28.738 0.113 0.000 0.901 118 Q HN 0.421 nan 8.270 nan 0.000 0.429 119 S N -0.773 115.009 115.700 0.137 0.000 2.383 119 S HA -0.110 4.361 4.470 0.002 0.000 0.227 119 S C 1.177 175.744 174.600 -0.054 0.000 1.026 119 S CA 1.086 59.256 58.200 -0.051 0.000 0.981 119 S CB -0.379 62.762 63.200 -0.099 0.000 0.818 119 S HN 0.547 nan 8.310 nan 0.000 0.472 120 W N 1.852 123.323 121.300 0.284 0.000 2.436 120 W HA -0.009 4.652 4.660 0.002 0.000 0.284 120 W C 2.219 178.902 176.519 0.273 0.000 1.225 120 W CA 0.441 58.022 57.345 0.393 0.000 1.271 120 W CB -0.406 29.281 29.460 0.378 0.000 1.114 120 W HN 0.239 nan 8.180 nan 0.000 0.559 121 D N 0.187 120.802 120.400 0.359 0.000 2.097 121 D HA -0.155 4.486 4.640 0.002 0.000 0.195 121 D C 2.099 178.432 176.300 0.055 0.000 0.989 121 D CA 1.370 55.493 54.000 0.204 0.000 0.827 121 D CB -0.071 40.829 40.800 0.167 0.000 0.966 121 D HN 0.059 nan 8.370 nan 0.000 0.456 122 R N -0.724 119.781 120.500 0.008 0.000 2.083 122 R HA -0.143 4.198 4.340 0.002 0.000 0.237 122 R C 2.526 178.733 176.300 -0.155 0.000 1.137 122 R CA 1.206 57.253 56.100 -0.089 0.000 0.951 122 R CB -0.757 29.466 30.300 -0.129 0.000 0.851 122 R HN 0.290 nan 8.270 nan 0.000 0.434 123 F N 1.093 120.844 119.950 -0.332 0.000 2.095 123 F HA -0.173 4.355 4.527 0.002 0.000 0.298 123 F C 2.231 177.765 175.800 -0.444 0.000 1.104 123 F CA 1.796 59.564 58.000 -0.387 0.000 1.232 123 F CB -0.539 38.240 39.000 -0.368 0.000 0.987 123 F HN 0.039 nan 8.300 nan 0.000 0.475 124 G N 0.237 108.631 108.800 -0.676 0.000 2.446 124 G HA2 -0.291 3.671 3.960 0.002 0.000 0.217 124 G HA3 -0.291 3.671 3.960 0.002 0.000 0.217 124 G C 1.687 176.173 174.900 -0.689 0.000 1.168 124 G CA 1.025 45.361 45.100 -1.273 0.000 0.771 124 G HN 0.352 nan 8.290 nan 0.000 0.551 125 K N 0.181 120.361 120.400 -0.367 0.000 2.057 125 K HA -0.055 4.266 4.320 0.002 0.000 0.206 125 K C 2.374 178.810 176.600 -0.274 0.000 1.050 125 K CA 1.118 57.264 56.287 -0.236 0.000 0.935 125 K CB -0.108 32.311 32.500 -0.135 0.000 0.715 125 K HN 0.143 nan 8.250 nan 0.000 0.439 126 N N 1.083 119.588 118.700 -0.325 0.000 2.244 126 N HA -0.137 4.604 4.740 0.002 0.000 0.183 126 N C 1.682 176.973 175.510 -0.365 0.000 1.016 126 N CA 0.725 53.598 53.050 -0.295 0.000 0.866 126 N CB -0.173 38.161 38.487 -0.256 0.000 0.980 126 N HN 0.056 nan 8.380 nan 0.000 0.430 127 L N 0.766 121.644 121.223 -0.576 0.000 2.027 127 L HA -0.008 4.333 4.340 0.002 0.000 0.206 127 L C 2.003 178.639 176.870 -0.391 0.000 1.074 127 L CA 1.154 55.661 54.840 -0.555 0.000 0.745 127 L CB -0.622 40.949 42.059 -0.814 0.000 0.898 127 L HN -0.130 nan 8.230 nan 0.000 0.433 128 V N -0.770 118.935 119.914 -0.349 0.000 2.332 128 V HA -0.295 3.826 4.120 0.002 0.000 0.248 128 V C 2.592 178.565 176.094 -0.202 0.000 1.055 128 V CA 1.925 64.082 62.300 -0.238 0.000 1.038 128 V CB -0.706 31.032 31.823 -0.143 0.000 0.651 128 V HN 0.513 nan 8.190 nan 0.000 0.450 129 S N 0.073 115.660 115.700 -0.189 0.000 2.368 129 S HA -0.171 4.300 4.470 0.002 0.000 0.225 129 S C 2.211 176.723 174.600 -0.147 0.000 1.030 129 S CA 1.406 59.519 58.200 -0.146 0.000 0.999 129 S CB -0.486 62.635 63.200 -0.133 0.000 0.844 129 S HN 0.668 nan 8.310 nan 0.000 0.459 130 A N 1.431 124.146 122.820 -0.175 0.000 1.902 130 A HA 0.002 4.323 4.320 0.002 0.000 0.217 130 A C 2.115 179.599 177.584 -0.167 0.000 1.181 130 A CA 1.110 53.053 52.037 -0.158 0.000 0.623 130 A CB -0.713 18.187 19.000 -0.167 0.000 0.818 130 A HN 0.449 nan 8.150 nan 0.000 0.443 131 L N -0.852 120.236 121.223 -0.225 0.000 2.046 131 L HA -0.160 4.181 4.340 0.002 0.000 0.208 131 L C 2.923 179.686 176.870 -0.178 0.000 1.077 131 L CA 1.503 56.191 54.840 -0.254 0.000 0.747 131 L CB -0.520 41.289 42.059 -0.417 0.000 0.896 131 L HN 0.497 nan 8.230 nan 0.000 0.432 132 S N -0.844 114.764 115.700 -0.153 0.000 2.359 132 S HA -0.242 4.229 4.470 0.002 0.000 0.224 132 S C 2.307 176.855 174.600 -0.086 0.000 1.035 132 S CA 1.876 60.012 58.200 -0.105 0.000 1.018 132 S CB -0.207 62.939 63.200 -0.090 0.000 0.876 132 S HN 0.396 nan 8.310 nan 0.000 0.448 133 S N 0.445 116.091 115.700 -0.090 0.000 2.399 133 S HA 0.046 4.517 4.470 0.002 0.000 0.231 133 S C 1.735 176.295 174.600 -0.067 0.000 1.022 133 S CA 1.237 59.393 58.200 -0.072 0.000 0.983 133 S CB -0.502 62.654 63.200 -0.074 0.000 0.803 133 S HN 0.663 nan 8.310 nan 0.000 0.480 134 A N -0.527 122.245 122.820 -0.080 0.000 2.238 134 A HA 0.504 4.825 4.320 0.002 0.000 0.208 134 A C 1.512 179.059 177.584 -0.062 0.000 1.177 134 A CA 0.839 52.834 52.037 -0.070 0.000 0.804 134 A CB -0.778 18.172 19.000 -0.082 0.000 0.823 134 A HN 1.243 nan 8.150 nan 0.000 0.482 135 G N -1.563 107.199 108.800 -0.063 0.000 2.163 135 G HA2 -0.212 3.750 3.960 0.002 0.000 0.213 135 G HA3 -0.212 3.750 3.960 0.002 0.000 0.213 135 G C 0.178 175.049 174.900 -0.048 0.000 0.991 135 G CA 0.108 45.180 45.100 -0.047 0.000 0.653 135 G HN 0.551 nan 8.290 nan 0.000 0.518 136 M N 1.345 120.902 119.600 -0.072 0.000 2.219 136 M HA 0.452 4.933 4.480 0.002 0.000 0.353 136 M C 0.926 177.197 176.300 -0.049 0.000 1.304 136 M CA 0.020 55.279 55.300 -0.069 0.000 1.115 136 M CB 0.345 32.869 32.600 -0.126 0.000 1.664 136 M HN 0.194 nan 8.290 nan 0.000 0.459 137 K N 0.000 120.386 120.400 -0.023 0.000 2.780 137 K HA 0.000 4.321 4.320 0.002 0.000 0.191 137 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 137 K CB 0.000 32.503 32.500 0.005 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543