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 3hln_1_2 DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQXXXX XXXXXXXXXX HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.290 176.300 -0.017 0.000 2.045 18 D CA 0.000 54.001 54.000 0.002 0.000 0.868 18 D CB 0.000 40.825 40.800 0.042 0.000 0.688 19 I N 3.258 123.766 120.570 -0.104 0.000 2.315 19 I HA -0.066 4.105 4.170 0.001 0.000 0.248 19 I C 1.127 177.151 176.117 -0.156 0.000 1.117 19 I CA 1.366 62.552 61.300 -0.190 0.000 1.404 19 I CB -0.262 37.521 38.000 -0.363 0.000 1.071 19 I HN 0.569 nan 8.210 nan 0.000 0.419 20 Y N -0.143 120.181 120.300 0.041 0.000 2.184 20 Y HA -0.154 4.397 4.550 0.001 0.000 0.290 20 Y C 2.816 178.783 175.900 0.110 0.000 1.129 20 Y CA 1.524 59.688 58.100 0.106 0.000 1.144 20 Y CB -1.135 37.376 38.460 0.086 0.000 0.995 20 Y HN 0.054 nan 8.280 nan 0.000 0.513 21 S N -0.208 115.618 115.700 0.209 0.000 2.383 21 S HA -0.182 4.288 4.470 0.001 0.000 0.229 21 S C 2.133 176.800 174.600 0.112 0.000 1.030 21 S CA 0.982 59.257 58.200 0.125 0.000 1.002 21 S CB -0.171 63.071 63.200 0.070 0.000 0.829 21 S HN 0.281 nan 8.310 nan 0.000 0.467 22 R N 1.136 121.689 120.500 0.087 0.000 2.081 22 R HA 0.090 4.430 4.340 0.001 0.000 0.235 22 R C 2.067 178.425 176.300 0.097 0.000 1.131 22 R CA 0.960 57.102 56.100 0.070 0.000 0.960 22 R CB -1.023 29.296 30.300 0.031 0.000 0.856 22 R HN 0.427 nan 8.270 nan 0.000 0.436 23 L N 0.338 121.640 121.223 0.132 0.000 2.376 23 L HA -0.104 4.237 4.340 0.001 0.000 0.219 23 L C 2.156 179.130 176.870 0.172 0.000 1.133 23 L CA 0.184 55.123 54.840 0.164 0.000 0.816 23 L CB -0.320 41.894 42.059 0.259 0.000 0.933 23 L HN 0.100 nan 8.230 nan 0.000 0.449 24 L N 0.545 121.878 121.223 0.183 0.000 2.141 24 L HA -0.203 4.138 4.340 0.001 0.000 0.209 24 L C 2.494 179.476 176.870 0.186 0.000 1.094 24 L CA 1.706 56.657 54.840 0.185 0.000 0.763 24 L CB -0.530 41.633 42.059 0.174 0.000 0.908 24 L HN 0.143 nan 8.230 nan 0.000 0.437 25 K N -0.639 119.856 120.400 0.157 0.000 2.211 25 K HA -0.164 4.157 4.320 0.001 0.000 0.203 25 K C 1.248 177.916 176.600 0.113 0.000 1.050 25 K CA 1.202 57.570 56.287 0.135 0.000 0.945 25 K CB 0.115 32.679 32.500 0.107 0.000 0.732 25 K HN 0.226 nan 8.250 nan 0.000 0.451 26 E N 0.602 120.872 120.200 0.117 0.000 2.445 26 E HA 0.084 4.435 4.350 0.001 0.000 0.189 26 E C -0.686 176.015 176.600 0.169 0.000 1.069 26 E CA 0.043 56.515 56.400 0.120 0.000 0.871 26 E CB 0.144 29.903 29.700 0.098 0.000 0.991 26 E HN 0.186 nan 8.360 nan 0.000 0.481 27 R N -1.055 119.540 120.500 0.158 0.000 3.423 27 R HA -0.134 4.206 4.340 0.001 0.000 0.271 27 R C -0.988 175.425 176.300 0.188 0.000 1.093 27 R CA 0.243 56.434 56.100 0.151 0.000 0.730 27 R CB -2.635 27.729 30.300 0.107 0.000 1.190 27 R HN -0.045 nan 8.270 nan 0.000 0.437 28 V N 2.299 122.309 119.914 0.161 0.000 2.448 28 V HA 0.519 4.639 4.120 0.001 0.000 0.295 28 V C 0.409 176.495 176.094 -0.013 0.000 1.025 28 V CA -0.765 61.598 62.300 0.105 0.000 0.859 28 V CB 1.988 33.852 31.823 0.068 0.000 0.988 28 V HN 0.123 nan 8.190 nan 0.000 0.431 29 I N 4.263 124.791 120.570 -0.069 0.000 2.603 29 I HA 0.558 4.729 4.170 0.001 0.000 0.300 29 I C -0.708 175.299 176.117 -0.183 0.000 1.017 29 I CA -0.819 60.454 61.300 -0.045 0.000 1.098 29 I CB 1.774 39.796 38.000 0.037 0.000 1.279 29 I HN 0.391 nan 8.210 nan 0.000 0.437 30 F N 4.770 124.812 119.950 0.153 0.000 2.467 30 F HA 0.467 4.994 4.527 0.001 0.000 0.336 30 F C 0.052 175.893 175.800 0.068 0.000 1.123 30 F CA -0.560 57.523 58.000 0.137 0.000 0.964 30 F CB 1.706 40.759 39.000 0.089 0.000 1.136 30 F HN 0.196 nan 8.300 nan 0.000 0.447 31 L N 4.444 125.826 121.223 0.264 0.000 2.297 31 L HA 0.535 4.875 4.340 0.001 0.000 0.277 31 L C -0.785 176.183 176.870 0.164 0.000 1.040 31 L CA 0.181 55.120 54.840 0.166 0.000 0.867 31 L CB 0.153 42.289 42.059 0.129 0.000 1.244 31 L HN 0.613 nan 8.230 nan 0.000 0.433 32 T N 2.986 117.610 114.554 0.118 0.000 2.856 32 T HA 0.771 5.122 4.350 0.001 0.000 0.283 32 T C 0.315 175.050 174.700 0.057 0.000 1.008 32 T CA 0.195 62.348 62.100 0.088 0.000 0.997 32 T CB 1.738 70.636 68.868 0.049 0.000 0.992 32 T HN 0.956 nan 8.240 nan 0.000 0.454 33 G N 2.190 111.024 108.800 0.058 0.000 2.598 33 G HA2 -0.195 3.766 3.960 0.001 0.000 0.244 33 G HA3 -0.195 3.766 3.960 0.001 0.000 0.244 33 G C -0.259 174.670 174.900 0.048 0.000 1.302 33 G CA -0.378 44.750 45.100 0.046 0.000 0.903 33 G HN 0.838 nan 8.290 nan 0.000 0.575 34 Q N -0.876 118.947 119.800 0.039 0.000 2.386 34 Q HA 0.427 4.767 4.340 0.001 0.000 0.282 34 Q C 0.538 176.558 176.000 0.033 0.000 1.050 34 Q CA 0.339 56.163 55.803 0.034 0.000 0.918 34 Q CB 0.860 29.613 28.738 0.025 0.000 1.266 34 Q HN 0.863 nan 8.270 nan 0.000 0.423 35 V N 4.511 124.442 119.914 0.029 0.000 2.461 35 V HA 0.438 4.559 4.120 0.001 0.000 0.275 35 V C 0.032 176.130 176.094 0.006 0.000 1.047 35 V CA -0.151 62.165 62.300 0.027 0.000 0.955 35 V CB 0.985 32.827 31.823 0.032 0.000 0.988 35 V HN 0.773 nan 8.190 nan 0.000 0.471 36 E N 3.227 123.427 120.200 0.000 0.000 2.400 36 E HA 0.151 4.502 4.350 0.001 0.000 0.285 36 E C -0.390 176.175 176.600 -0.057 0.000 1.005 36 E CA -0.481 55.902 56.400 -0.028 0.000 0.816 36 E CB 2.139 31.833 29.700 -0.011 0.000 1.220 36 E HN 0.531 nan 8.360 nan 0.000 0.426 37 D N 1.572 121.888 120.400 -0.140 0.000 2.157 37 D HA -0.222 4.419 4.640 0.001 0.000 0.191 37 D C 1.394 177.606 176.300 -0.147 0.000 1.004 37 D CA 1.739 55.622 54.000 -0.196 0.000 0.854 37 D CB 0.070 40.665 40.800 -0.342 0.000 0.936 37 D HN 0.461 nan 8.370 nan 0.000 0.446 38 H N -0.537 118.538 119.070 0.008 0.000 2.343 38 H HA -0.012 4.545 4.556 0.001 0.000 0.303 38 H C 2.266 177.597 175.328 0.006 0.000 1.068 38 H CA 1.491 57.543 56.048 0.006 0.000 1.359 38 H CB -0.527 29.235 29.762 0.001 0.000 1.402 38 H HN 0.296 nan 8.280 nan 0.000 0.515 39 M N 0.595 120.267 119.600 0.120 0.000 2.159 39 M HA 0.059 4.539 4.480 0.001 0.000 0.263 39 M C 2.477 178.812 176.300 0.057 0.000 1.063 39 M CA 2.035 57.375 55.300 0.067 0.000 1.110 39 M CB -0.677 31.951 32.600 0.046 0.000 1.374 39 M HN 0.066 nan 8.290 nan 0.000 0.411 40 A N 0.548 123.397 122.820 0.049 0.000 1.972 40 A HA -0.147 4.174 4.320 0.001 0.000 0.219 40 A C 2.280 179.896 177.584 0.054 0.000 1.169 40 A CA 1.922 53.988 52.037 0.047 0.000 0.635 40 A CB -1.106 17.913 19.000 0.032 0.000 0.810 40 A HN 0.691 nan 8.150 nan 0.000 0.446 41 N N 0.026 118.762 118.700 0.060 0.000 2.142 41 N HA -0.117 4.623 4.740 0.001 0.000 0.186 41 N C 1.626 177.174 175.510 0.063 0.000 1.023 41 N CA 1.433 54.524 53.050 0.068 0.000 0.852 41 N CB -0.436 38.108 38.487 0.094 0.000 0.998 41 N HN 0.329 nan 8.380 nan 0.000 0.424 42 L N 1.171 122.430 121.223 0.059 0.000 2.042 42 L HA -0.043 4.298 4.340 0.001 0.000 0.210 42 L C 2.213 179.110 176.870 0.046 0.000 1.076 42 L CA 1.214 56.079 54.840 0.041 0.000 0.749 42 L CB -0.401 41.673 42.059 0.026 0.000 0.893 42 L HN 0.195 nan 8.230 nan 0.000 0.432 43 I N -2.112 118.490 120.570 0.054 0.000 2.286 43 I HA -0.272 3.898 4.170 0.001 0.000 0.248 43 I C 2.276 178.434 176.117 0.067 0.000 1.115 43 I CA 0.894 62.231 61.300 0.061 0.000 1.392 43 I CB -0.329 37.709 38.000 0.064 0.000 1.065 43 I HN 0.058 nan 8.210 nan 0.000 0.418 44 V N 1.108 121.063 119.914 0.068 0.000 2.295 44 V HA -0.303 3.817 4.120 0.001 0.000 0.246 44 V C 2.780 178.925 176.094 0.086 0.000 1.049 44 V CA 2.018 64.363 62.300 0.076 0.000 1.024 44 V CB -1.014 30.853 31.823 0.073 0.000 0.648 44 V HN 0.493 nan 8.190 nan 0.000 0.447 45 A N -0.774 122.092 122.820 0.077 0.000 1.892 45 A HA -0.355 3.966 4.320 0.001 0.000 0.218 45 A C 2.167 179.818 177.584 0.113 0.000 1.188 45 A CA 2.383 54.469 52.037 0.082 0.000 0.631 45 A CB -0.613 18.415 19.000 0.046 0.000 0.822 45 A HN 0.643 nan 8.150 nan 0.000 0.447 46 Q N -1.201 118.656 119.800 0.094 0.000 2.084 46 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 46 Q C 2.263 178.381 176.000 0.197 0.000 0.978 46 Q CA 1.743 57.626 55.803 0.134 0.000 0.844 46 Q CB -0.266 28.531 28.738 0.097 0.000 0.898 46 Q HN 0.750 nan 8.270 nan 0.000 0.426 47 M N 0.123 119.799 119.600 0.127 0.000 2.066 47 M HA -0.191 4.289 4.480 0.001 0.000 0.259 47 M C 2.195 178.553 176.300 0.096 0.000 1.074 47 M CA 1.507 56.861 55.300 0.091 0.000 1.114 47 M CB -0.432 32.201 32.600 0.056 0.000 1.306 47 M HN 0.195 nan 8.290 nan 0.000 0.411 48 L N -0.582 120.708 121.223 0.112 0.000 2.089 48 L HA -0.262 4.079 4.340 0.001 0.000 0.213 48 L C 2.485 179.423 176.870 0.112 0.000 1.079 48 L CA 1.374 56.276 54.840 0.103 0.000 0.758 48 L CB -0.763 41.372 42.059 0.127 0.000 0.891 48 L HN 0.240 nan 8.230 nan 0.000 0.433 49 F N 0.543 120.505 119.950 0.021 0.000 2.051 49 F HA -0.232 4.295 4.527 0.001 0.000 0.296 49 F C 2.226 178.031 175.800 0.008 0.000 1.122 49 F CA 1.599 59.610 58.000 0.018 0.000 1.201 49 F CB -0.333 38.682 39.000 0.026 0.000 0.978 49 F HN -0.159 nan 8.300 nan 0.000 0.472 50 L N 0.335 121.551 121.223 -0.013 0.000 2.013 50 L HA -0.270 4.070 4.340 0.001 0.000 0.212 50 L C 2.600 179.361 176.870 -0.182 0.000 1.073 50 L CA 2.083 56.841 54.840 -0.137 0.000 0.753 50 L CB -0.969 41.103 42.059 0.022 0.000 0.890 50 L HN 0.331 nan 8.230 nan 0.000 0.432 51 E N 0.325 120.456 120.200 -0.115 0.000 2.070 51 E HA -0.294 4.057 4.350 0.001 0.000 0.197 51 E C 2.196 178.707 176.600 -0.149 0.000 1.004 51 E CA 1.414 57.740 56.400 -0.123 0.000 0.805 51 E CB -0.040 29.599 29.700 -0.102 0.000 0.744 51 E HN 0.471 nan 8.360 nan 0.000 0.451 52 A N 1.328 124.050 122.820 -0.164 0.000 1.908 52 A HA -0.227 4.094 4.320 0.001 0.000 0.218 52 A C 2.050 179.501 177.584 -0.221 0.000 1.181 52 A CA 1.719 53.656 52.037 -0.167 0.000 0.627 52 A CB -0.526 18.385 19.000 -0.147 0.000 0.818 52 A HN 0.283 nan 8.150 nan 0.000 0.445 53 E N -0.714 119.272 120.200 -0.357 0.000 2.106 53 E HA -0.098 4.253 4.350 0.001 0.000 0.192 53 E C 0.006 176.497 176.600 -0.183 0.000 0.984 53 E CA 0.831 57.039 56.400 -0.321 0.000 0.806 53 E CB -0.059 29.362 29.700 -0.465 0.000 0.750 53 E HN 0.529 nan 8.360 nan 0.000 0.458 54 N N -1.063 117.540 118.700 -0.161 0.000 2.812 54 N HA 0.091 4.832 4.740 0.001 0.000 0.262 54 N C -2.606 172.839 175.510 -0.108 0.000 1.241 54 N CA -1.184 51.799 53.050 -0.111 0.000 0.854 54 N CB 1.362 39.797 38.487 -0.086 0.000 1.506 54 N HN -0.296 nan 8.380 nan 0.000 0.576 55 P HA -0.021 nan 4.420 nan 0.000 0.231 55 P C 0.546 177.786 177.300 -0.101 0.000 1.158 55 P CA 1.071 64.106 63.100 -0.108 0.000 0.763 55 P CB 0.620 32.259 31.700 -0.102 0.000 0.805 56 E N -1.041 119.108 120.200 -0.085 0.000 2.228 56 E HA 0.075 4.426 4.350 0.001 0.000 0.197 56 E C 0.628 177.181 176.600 -0.078 0.000 0.909 56 E CA 0.417 56.772 56.400 -0.075 0.000 0.911 56 E CB -0.273 29.392 29.700 -0.057 0.000 0.887 56 E HN 0.183 nan 8.360 nan 0.000 0.481 57 K N 2.635 122.991 120.400 -0.072 0.000 2.518 57 K HA 0.006 4.327 4.320 0.001 0.000 0.276 57 K C -0.108 176.415 176.600 -0.130 0.000 0.974 57 K CA 0.296 56.540 56.287 -0.072 0.000 0.986 57 K CB 0.155 32.627 32.500 -0.046 0.000 0.901 57 K HN 0.033 nan 8.250 nan 0.000 0.497 58 D N 2.398 122.685 120.400 -0.188 0.000 2.351 58 D HA 0.158 4.798 4.640 0.001 0.000 0.251 58 D C 0.662 176.646 176.300 -0.527 0.000 1.137 58 D CA -0.116 53.666 54.000 -0.362 0.000 0.879 58 D CB 0.716 41.233 40.800 -0.471 0.000 1.181 58 D HN 0.258 nan 8.370 nan 0.000 0.448 59 I N 1.854 122.178 120.570 -0.411 0.000 2.519 59 I HA 0.062 4.232 4.170 0.001 0.000 0.287 59 I C -0.336 175.483 176.117 -0.497 0.000 1.047 59 I CA -0.371 60.733 61.300 -0.326 0.000 1.381 59 I CB 0.385 38.294 38.000 -0.152 0.000 1.417 59 I HN 0.172 nan 8.210 nan 0.000 0.540 60 Y N 5.848 126.123 120.300 -0.043 0.000 2.328 60 Y HA 0.438 4.988 4.550 0.001 0.000 0.333 60 Y C -0.409 175.411 175.900 -0.133 0.000 0.958 60 Y CA -0.757 57.283 58.100 -0.099 0.000 1.167 60 Y CB 1.431 39.838 38.460 -0.088 0.000 1.151 60 Y HN 0.328 nan 8.280 nan 0.000 0.470 61 L N 5.272 126.471 121.223 -0.040 0.000 2.295 61 L HA 0.490 4.830 4.340 0.001 0.000 0.281 61 L C -1.448 175.370 176.870 -0.086 0.000 1.018 61 L CA -0.742 54.073 54.840 -0.042 0.000 0.841 61 L CB -0.122 41.923 42.059 -0.023 0.000 1.218 61 L HN 0.433 nan 8.230 nan 0.000 0.424 62 Y N 5.337 125.598 120.300 -0.066 0.000 2.319 62 Y HA 0.432 4.983 4.550 0.001 0.000 0.328 62 Y C 0.289 176.264 175.900 0.125 0.000 1.133 62 Y CA 0.032 58.160 58.100 0.047 0.000 1.265 62 Y CB 0.837 39.345 38.460 0.081 0.000 1.218 62 Y HN 0.379 nan 8.280 nan 0.000 0.508 63 I N 4.132 124.854 120.570 0.254 0.000 2.466 63 I HA 0.176 4.347 4.170 0.001 0.000 0.279 63 I C -0.586 175.643 176.117 0.186 0.000 1.033 63 I CA -0.528 60.886 61.300 0.189 0.000 1.123 63 I CB 0.907 38.977 38.000 0.116 0.000 1.237 63 I HN 0.575 nan 8.210 nan 0.000 0.460 64 N N 4.892 123.705 118.700 0.188 0.000 2.706 64 N HA 0.314 5.054 4.740 0.001 0.000 0.240 64 N C -1.459 174.119 175.510 0.115 0.000 1.039 64 N CA 0.101 53.238 53.050 0.145 0.000 0.888 64 N CB 1.531 40.102 38.487 0.141 0.000 1.128 64 N HN 0.531 nan 8.380 nan 0.000 0.512 65 S N 3.174 118.936 115.700 0.103 0.000 2.540 65 S HA 0.577 5.048 4.470 0.001 0.000 0.275 65 S C -2.406 172.245 174.600 0.085 0.000 1.123 65 S CA -1.175 57.077 58.200 0.087 0.000 0.907 65 S CB 1.815 65.067 63.200 0.086 0.000 1.081 65 S HN 0.348 nan 8.310 nan 0.000 0.476 66 P HA 0.319 nan 4.420 nan 0.000 0.255 66 P C 0.782 178.127 177.300 0.076 0.000 1.248 66 P CA 0.742 63.893 63.100 0.085 0.000 0.807 66 P CB -0.171 31.576 31.700 0.078 0.000 1.150 67 G N -1.474 107.361 108.800 0.059 0.000 2.352 67 G HA2 0.302 4.263 3.960 0.001 0.000 0.324 67 G HA3 0.302 4.263 3.960 0.001 0.000 0.324 67 G C -0.299 174.613 174.900 0.021 0.000 1.249 67 G CA -0.317 44.803 45.100 0.033 0.000 1.053 67 G HN 0.550 nan 8.290 nan 0.000 0.492 68 G N -2.474 106.322 108.800 -0.007 0.000 2.600 68 G HA2 0.566 4.526 3.960 0.001 0.000 0.103 68 G HA3 0.566 4.526 3.960 0.001 0.000 0.103 68 G C -0.888 173.991 174.900 -0.035 0.000 1.090 68 G CA 0.773 45.867 45.100 -0.011 0.000 1.090 68 G HN 1.792 nan 8.290 nan 0.000 0.500 69 V N 2.142 122.035 119.914 -0.034 0.000 2.567 69 V HA 0.363 4.484 4.120 0.001 0.000 0.289 69 V C 1.542 177.599 176.094 -0.062 0.000 1.049 69 V CA -0.342 61.929 62.300 -0.050 0.000 0.969 69 V CB 1.415 33.209 31.823 -0.047 0.000 0.995 69 V HN 0.603 nan 8.190 nan 0.000 0.471 70 I N 2.511 123.030 120.570 -0.084 0.000 2.333 70 I HA -0.148 4.022 4.170 0.001 0.000 0.246 70 I C 2.655 178.720 176.117 -0.086 0.000 1.106 70 I CA 1.685 62.916 61.300 -0.115 0.000 1.411 70 I CB -0.424 37.489 38.000 -0.145 0.000 1.082 70 I HN 0.946 nan 8.210 nan 0.000 0.420 71 T N -0.092 114.423 114.554 -0.065 0.000 2.746 71 T HA -0.145 4.205 4.350 0.001 0.000 0.267 71 T C 2.042 176.727 174.700 -0.026 0.000 1.039 71 T CA 1.204 63.276 62.100 -0.046 0.000 1.142 71 T CB -0.442 68.398 68.868 -0.046 0.000 0.866 71 T HN 0.314 nan 8.240 nan 0.000 0.444 72 A N 1.932 124.735 122.820 -0.029 0.000 1.845 72 A HA 0.238 4.559 4.320 0.001 0.000 0.215 72 A C 2.831 180.430 177.584 0.026 0.000 1.195 72 A CA 1.853 53.883 52.037 -0.011 0.000 0.616 72 A CB -1.703 17.283 19.000 -0.023 0.000 0.832 72 A HN 0.655 nan 8.150 nan 0.000 0.443 73 G N -1.111 107.706 108.800 0.028 0.000 2.442 73 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 73 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 73 G C 1.465 176.450 174.900 0.142 0.000 1.141 73 G CA 1.360 46.509 45.100 0.083 0.000 0.763 73 G HN 0.325 nan 8.290 nan 0.000 0.554 74 M N 1.967 121.615 119.600 0.081 0.000 2.229 74 M HA -0.054 4.427 4.480 0.001 0.000 0.264 74 M C 2.922 179.328 176.300 0.177 0.000 1.063 74 M CA 1.502 56.875 55.300 0.122 0.000 1.114 74 M CB -1.013 31.587 32.600 0.001 0.000 1.387 74 M HN 0.447 nan 8.290 nan 0.000 0.420 75 S N 0.452 116.217 115.700 0.107 0.000 2.356 75 S HA -0.098 4.373 4.470 0.001 0.000 0.223 75 S C 2.026 176.699 174.600 0.120 0.000 1.032 75 S CA 1.038 59.295 58.200 0.094 0.000 1.005 75 S CB -0.884 62.348 63.200 0.052 0.000 0.867 75 S HN 0.465 nan 8.310 nan 0.000 0.449 76 I N 0.578 121.223 120.570 0.125 0.000 2.179 76 I HA -0.173 3.997 4.170 0.001 0.000 0.242 76 I C 2.554 178.753 176.117 0.136 0.000 1.088 76 I CA 1.996 63.366 61.300 0.117 0.000 1.357 76 I CB -0.589 37.477 38.000 0.109 0.000 1.051 76 I HN 0.319 nan 8.210 nan 0.000 0.409 77 Y N 1.981 122.331 120.300 0.084 0.000 2.069 77 Y HA -0.387 4.164 4.550 0.001 0.000 0.278 77 Y C 2.275 178.222 175.900 0.080 0.000 1.175 77 Y CA 2.160 60.311 58.100 0.085 0.000 1.134 77 Y CB -0.311 38.266 38.460 0.195 0.000 0.965 77 Y HN 0.185 nan 8.280 nan 0.000 0.498 78 D N -0.875 119.681 120.400 0.260 0.000 2.144 78 D HA -0.130 4.511 4.640 0.001 0.000 0.200 78 D C 2.136 178.483 176.300 0.079 0.000 0.978 78 D CA 1.797 55.889 54.000 0.153 0.000 0.833 78 D CB -0.314 40.600 40.800 0.190 0.000 0.961 78 D HN 0.433 nan 8.370 nan 0.000 0.470 79 T N 0.784 115.393 114.554 0.092 0.000 2.746 79 T HA -0.139 4.212 4.350 0.001 0.000 0.267 79 T C 2.156 176.906 174.700 0.084 0.000 1.039 79 T CA 0.943 63.126 62.100 0.138 0.000 1.142 79 T CB -0.101 68.834 68.868 0.111 0.000 0.866 79 T HN 0.162 nan 8.240 nan 0.000 0.444 80 M N 0.934 120.519 119.600 -0.025 0.000 2.065 80 M HA -0.144 4.337 4.480 0.001 0.000 0.259 80 M C 2.613 178.848 176.300 -0.108 0.000 1.069 80 M CA 1.453 56.695 55.300 -0.097 0.000 1.110 80 M CB -0.413 32.078 32.600 -0.182 0.000 1.328 80 M HN 0.103 nan 8.290 nan 0.000 0.405 81 Q N -0.598 119.108 119.800 -0.156 0.000 2.224 81 Q HA -0.122 4.219 4.340 0.001 0.000 0.203 81 Q C 1.844 177.867 176.000 0.037 0.000 0.970 81 Q CA 1.395 57.138 55.803 -0.100 0.000 0.865 81 Q CB -0.668 27.988 28.738 -0.138 0.000 0.922 81 Q HN 0.515 nan 8.270 nan 0.000 0.445 82 F N 2.097 122.003 119.950 -0.073 0.000 2.147 82 F HA 0.031 4.559 4.527 0.001 0.000 0.291 82 F C 0.945 176.721 175.800 -0.040 0.000 1.093 82 F CA -0.352 57.625 58.000 -0.039 0.000 1.263 82 F CB -0.282 38.707 39.000 -0.019 0.000 1.036 82 F HN -0.020 nan 8.300 nan 0.000 0.481 83 I N 0.140 120.536 120.570 -0.290 0.000 2.813 83 I HA 0.062 4.233 4.170 0.001 0.000 0.287 83 I C 1.355 177.298 176.117 -0.290 0.000 1.196 83 I CA -0.234 60.824 61.300 -0.404 0.000 1.421 83 I CB 0.355 38.245 38.000 -0.182 0.000 1.365 83 I HN 0.096 nan 8.210 nan 0.000 0.591 84 K N 3.282 123.510 120.400 -0.287 0.000 2.020 84 K HA -0.059 4.262 4.320 0.001 0.000 0.212 84 K C -1.206 175.303 176.600 -0.152 0.000 1.050 84 K CA 1.278 57.446 56.287 -0.199 0.000 0.929 84 K CB -1.713 30.686 32.500 -0.170 0.000 0.714 84 K HN 0.568 nan 8.250 nan 0.000 0.443 85 P HA -0.060 nan 4.420 nan 0.000 0.267 85 P C -0.901 176.318 177.300 -0.136 0.000 1.201 85 P CA 0.497 63.515 63.100 -0.136 0.000 0.775 85 P CB 0.315 31.932 31.700 -0.138 0.000 0.854 86 D N 0.765 121.081 120.400 -0.140 0.000 2.264 86 D HA 0.160 4.800 4.640 0.001 0.000 0.250 86 D C -0.362 175.831 176.300 -0.179 0.000 1.113 86 D CA -0.002 53.914 54.000 -0.139 0.000 0.871 86 D CB 0.619 41.348 40.800 -0.119 0.000 1.167 86 D HN -0.064 nan 8.370 nan 0.000 0.447 87 V N 2.396 122.215 119.914 -0.158 0.000 2.334 87 V HA 0.116 4.237 4.120 0.001 0.000 0.267 87 V C 0.689 176.696 176.094 -0.146 0.000 1.040 87 V CA -0.499 61.702 62.300 -0.165 0.000 0.866 87 V CB 1.080 32.825 31.823 -0.130 0.000 1.019 87 V HN 0.485 nan 8.190 nan 0.000 0.468 88 S N 4.645 120.253 115.700 -0.153 0.000 2.565 88 S HA 0.436 4.906 4.470 0.001 0.000 0.276 88 S C 0.342 174.931 174.600 -0.018 0.000 1.326 88 S CA -0.323 57.859 58.200 -0.031 0.000 1.045 88 S CB 0.659 63.961 63.200 0.171 0.000 0.918 88 S HN 0.936 nan 8.310 nan 0.000 0.505 89 T N 2.482 117.020 114.554 -0.026 0.000 2.823 89 T HA 0.711 5.061 4.350 0.001 0.000 0.279 89 T C -0.686 174.026 174.700 0.020 0.000 0.998 89 T CA -0.755 61.324 62.100 -0.035 0.000 0.994 89 T CB 0.788 69.620 68.868 -0.059 0.000 0.960 89 T HN 0.374 nan 8.240 nan 0.000 0.448 90 I N 2.337 122.869 120.570 -0.064 0.000 2.439 90 I HA 0.359 4.530 4.170 0.001 0.000 0.285 90 I C 0.016 176.164 176.117 0.051 0.000 1.021 90 I CA -0.671 60.611 61.300 -0.031 0.000 1.091 90 I CB 1.587 39.390 38.000 -0.328 0.000 1.242 90 I HN 0.948 nan 8.210 nan 0.000 0.439 91 C N 8.939 128.303 119.300 0.106 0.000 2.325 91 C HA 0.799 5.260 4.460 0.001 0.000 0.347 91 C C 0.175 175.261 174.990 0.160 0.000 1.263 91 C CA -0.666 58.429 59.018 0.129 0.000 1.806 91 C CB -0.849 26.951 27.740 0.099 0.000 2.405 91 C HN 0.783 nan 8.230 nan 0.000 0.537 92 M N 6.335 126.051 119.600 0.194 0.000 2.190 92 M HA 0.662 5.143 4.480 0.001 0.000 0.312 92 M C 0.699 177.084 176.300 0.143 0.000 0.990 92 M CA 0.430 55.841 55.300 0.186 0.000 0.927 92 M CB 1.497 34.245 32.600 0.248 0.000 1.571 92 M HN 1.008 nan 8.290 nan 0.000 0.427 93 G N 1.890 110.757 108.800 0.112 0.000 4.039 93 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 93 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 93 G C -0.048 174.907 174.900 0.091 0.000 1.391 93 G CA 0.643 45.797 45.100 0.091 0.000 0.920 93 G HN 0.961 nan 8.290 nan 0.000 0.599 94 Q N -0.110 119.751 119.800 0.102 0.000 2.353 94 Q HA 0.616 4.957 4.340 0.001 0.000 0.275 94 Q C -1.652 174.411 176.000 0.106 0.000 1.029 94 Q CA -0.135 55.730 55.803 0.104 0.000 0.848 94 Q CB 1.822 30.620 28.738 0.100 0.000 1.390 94 Q HN 1.606 nan 8.270 nan 0.000 0.401 95 A N 2.061 124.942 122.820 0.101 0.000 2.745 95 A HA 0.784 5.105 4.320 0.001 0.000 0.301 95 A C -1.252 176.382 177.584 0.083 0.000 1.188 95 A CA 0.071 52.162 52.037 0.090 0.000 0.746 95 A CB 0.773 19.820 19.000 0.079 0.000 1.207 95 A HN 0.659 nan 8.150 nan 0.000 0.432 96 A N 1.626 124.500 122.820 0.090 0.000 2.320 96 A HA 0.852 5.173 4.320 0.001 0.000 0.334 96 A C 1.266 178.895 177.584 0.074 0.000 1.147 96 A CA 0.401 52.493 52.037 0.091 0.000 0.820 96 A CB 0.475 19.549 19.000 0.124 0.000 1.218 96 A HN 2.484 nan 8.150 nan 0.000 0.482 97 S N 1.569 117.306 115.700 0.061 0.000 4.156 97 S HA -0.445 4.026 4.470 0.001 0.000 0.538 97 S C 1.583 176.198 174.600 0.024 0.000 1.201 97 S CA 2.958 61.140 58.200 -0.030 0.000 3.605 97 S CB -1.418 61.663 63.200 -0.198 0.000 2.074 97 S HN 1.686 nan 8.310 nan 0.000 0.457 98 M N 2.938 122.542 119.600 0.007 0.000 2.159 98 M HA 0.170 4.651 4.480 0.001 0.000 0.263 98 M C 2.263 178.651 176.300 0.146 0.000 1.063 98 M CA 2.487 57.828 55.300 0.067 0.000 1.110 98 M CB -1.271 31.337 32.600 0.014 0.000 1.374 98 M HN 0.711 nan 8.290 nan 0.000 0.411 99 G N -0.875 107.986 108.800 0.101 0.000 2.422 99 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 99 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 99 G C 1.552 176.509 174.900 0.096 0.000 1.146 99 G CA 0.917 46.077 45.100 0.101 0.000 0.769 99 G HN 0.643 nan 8.290 nan 0.000 0.547 100 A N 0.408 123.284 122.820 0.092 0.000 1.902 100 A HA 0.046 4.367 4.320 0.001 0.000 0.217 100 A C 2.169 179.808 177.584 0.093 0.000 1.181 100 A CA 1.596 53.677 52.037 0.073 0.000 0.623 100 A CB -0.555 18.476 19.000 0.052 0.000 0.818 100 A HN 0.414 nan 8.150 nan 0.000 0.443 101 F N 0.488 120.434 119.950 -0.006 0.000 2.102 101 F HA -0.106 4.422 4.527 0.001 0.000 0.298 101 F C 1.819 177.629 175.800 0.016 0.000 1.105 101 F CA 1.791 59.789 58.000 -0.003 0.000 1.239 101 F CB -0.215 38.770 39.000 -0.026 0.000 0.991 101 F HN 0.130 nan 8.300 nan 0.000 0.474 102 L N -0.493 120.782 121.223 0.088 0.000 2.217 102 L HA -0.134 4.207 4.340 0.001 0.000 0.211 102 L C 2.287 179.105 176.870 -0.087 0.000 1.107 102 L CA 0.376 55.219 54.840 0.004 0.000 0.783 102 L CB -0.758 41.376 42.059 0.124 0.000 0.919 102 L HN 0.242 nan 8.230 nan 0.000 0.442 103 L N -0.524 120.671 121.223 -0.046 0.000 2.079 103 L HA -0.215 4.126 4.340 0.001 0.000 0.210 103 L C 2.370 179.165 176.870 -0.124 0.000 1.081 103 L CA 2.085 56.891 54.840 -0.056 0.000 0.752 103 L CB -0.749 41.306 42.059 -0.007 0.000 0.896 103 L HN 0.128 nan 8.230 nan 0.000 0.433 104 T N -1.408 113.041 114.554 -0.175 0.000 3.081 104 T HA 0.135 4.485 4.350 0.001 0.000 0.255 104 T C 1.541 175.987 174.700 -0.422 0.000 1.113 104 T CA 0.657 62.633 62.100 -0.205 0.000 1.082 104 T CB -0.163 68.627 68.868 -0.129 0.000 0.939 104 T HN 0.477 nan 8.240 nan 0.000 0.506 105 A N 0.506 122.982 122.820 -0.575 0.000 2.235 105 A HA 0.488 4.808 4.320 0.001 0.000 0.208 105 A C 1.358 178.658 177.584 -0.473 0.000 1.172 105 A CA 0.242 51.763 52.037 -0.860 0.000 0.786 105 A CB -0.675 17.968 19.000 -0.595 0.000 0.804 105 A HN 0.522 nan 8.150 nan 0.000 0.479 106 G N -0.821 107.804 108.800 -0.291 0.000 2.594 106 G HA2 0.453 4.414 3.960 0.001 0.000 0.243 106 G HA3 0.453 4.414 3.960 0.001 0.000 0.243 106 G C 0.441 175.257 174.900 -0.140 0.000 1.229 106 G CA 0.041 45.027 45.100 -0.189 0.000 0.843 106 G HN 0.858 nan 8.290 nan 0.000 0.578 107 A N 0.997 123.745 122.820 -0.121 0.000 2.567 107 A HA 0.234 4.555 4.320 0.001 0.000 0.240 107 A C 0.844 178.372 177.584 -0.092 0.000 1.053 107 A CA 0.246 52.228 52.037 -0.091 0.000 0.755 107 A CB -0.024 18.920 19.000 -0.094 0.000 0.978 107 A HN 0.657 nan 8.150 nan 0.000 0.507 108 K N 1.350 121.715 120.400 -0.058 0.000 2.511 108 K HA 0.248 4.569 4.320 0.001 0.000 0.280 108 K C 1.357 177.905 176.600 -0.086 0.000 1.008 108 K CA 1.389 57.640 56.287 -0.061 0.000 1.050 108 K CB 0.098 32.575 32.500 -0.037 0.000 0.889 108 K HN 1.479 nan 8.250 nan 0.000 0.484 109 G N 2.743 111.471 108.800 -0.120 0.000 2.168 109 G HA2 -0.331 3.630 3.960 0.001 0.000 0.263 109 G HA3 -0.331 3.630 3.960 0.001 0.000 0.263 109 G C 0.239 175.011 174.900 -0.214 0.000 0.977 109 G CA 0.640 45.661 45.100 -0.132 0.000 0.659 109 G HN 0.650 nan 8.290 nan 0.000 0.533 110 K N -0.417 119.805 120.400 -0.297 0.000 2.706 110 K HA 0.229 4.550 4.320 0.001 0.000 0.203 110 K C 0.609 176.844 176.600 -0.608 0.000 1.102 110 K CA -0.447 55.622 56.287 -0.364 0.000 1.058 110 K CB 0.969 33.435 32.500 -0.057 0.000 0.779 110 K HN 0.262 nan 8.250 nan 0.000 0.483 111 R N 0.536 120.596 120.500 -0.734 0.000 2.407 111 R HA 0.503 4.843 4.340 0.001 0.000 0.303 111 R C -0.883 174.950 176.300 -0.778 0.000 0.981 111 R CA -0.358 55.423 56.100 -0.531 0.000 0.905 111 R CB 0.777 30.913 30.300 -0.274 0.000 1.099 111 R HN -0.117 nan 8.270 nan 0.000 0.459 112 F N 0.233 120.169 119.950 -0.023 0.000 2.599 112 F HA 0.468 4.995 4.527 0.001 0.000 0.311 112 F C -0.296 175.503 175.800 -0.001 0.000 1.076 112 F CA -0.787 57.205 58.000 -0.013 0.000 0.937 112 F CB 1.598 40.583 39.000 -0.024 0.000 1.282 112 F HN 0.363 nan 8.300 nan 0.000 0.460 113 C N 2.080 121.516 119.300 0.227 0.000 2.562 113 C HA 0.740 5.201 4.460 0.001 0.000 0.332 113 C C -0.236 174.834 174.990 0.135 0.000 1.201 113 C CA -0.947 58.160 59.018 0.147 0.000 1.803 113 C CB 1.600 29.404 27.740 0.105 0.000 2.328 113 C HN 0.566 nan 8.230 nan 0.000 0.500 114 L N 2.712 124.002 121.223 0.113 0.000 2.360 114 L HA 0.323 4.664 4.340 0.001 0.000 0.271 114 L C -1.469 175.446 176.870 0.074 0.000 1.057 114 L CA -1.471 53.424 54.840 0.091 0.000 0.803 114 L CB 0.935 43.056 42.059 0.105 0.000 1.207 114 L HN 0.378 nan 8.230 nan 0.000 0.445 115 P HA -0.193 nan 4.420 nan 0.000 0.217 115 P C 0.468 177.796 177.300 0.047 0.000 1.158 115 P CA 1.580 64.705 63.100 0.043 0.000 0.887 115 P CB 0.137 31.856 31.700 0.032 0.000 0.792 116 N N -1.447 117.284 118.700 0.051 0.000 2.238 116 N HA 0.051 4.792 4.740 0.001 0.000 0.222 116 N C 0.006 175.549 175.510 0.055 0.000 1.133 116 N CA 0.137 53.215 53.050 0.046 0.000 0.854 116 N CB 0.111 38.622 38.487 0.039 0.000 1.041 116 N HN 0.186 nan 8.380 nan 0.000 0.510 117 S N 1.408 117.149 115.700 0.068 0.000 2.565 117 S HA 0.408 4.878 4.470 0.001 0.000 0.274 117 S C 0.285 174.931 174.600 0.077 0.000 1.309 117 S CA -0.747 57.501 58.200 0.079 0.000 1.043 117 S CB 1.126 64.383 63.200 0.095 0.000 0.939 117 S HN 0.361 nan 8.310 nan 0.000 0.504 118 R N 1.256 121.807 120.500 0.085 0.000 2.534 118 R HA 0.744 5.084 4.340 0.001 0.000 0.301 118 R C -1.426 174.946 176.300 0.119 0.000 0.961 118 R CA -0.969 55.192 56.100 0.101 0.000 0.871 118 R CB 1.227 31.590 30.300 0.104 0.000 1.170 118 R HN 0.423 nan 8.270 nan 0.000 0.446 119 V N 3.912 123.886 119.914 0.101 0.000 2.716 119 V HA 0.516 4.636 4.120 0.001 0.000 0.304 119 V C 0.151 176.281 176.094 0.059 0.000 1.053 119 V CA -0.850 61.491 62.300 0.068 0.000 0.984 119 V CB 1.577 33.412 31.823 0.020 0.000 1.021 119 V HN 0.860 nan 8.190 nan 0.000 0.467 120 M N 4.054 123.652 119.600 -0.003 0.000 2.378 120 M HA 0.604 5.084 4.480 0.001 0.000 0.289 120 M C -2.093 174.135 176.300 -0.120 0.000 1.136 120 M CA -0.480 54.724 55.300 -0.161 0.000 0.917 120 M CB 2.074 34.532 32.600 -0.237 0.000 1.669 120 M HN 0.543 nan 8.290 nan 0.000 0.461 121 I N 5.857 126.318 120.570 -0.181 0.000 2.362 121 I HA 0.502 4.672 4.170 0.001 0.000 0.289 121 I C -0.468 175.648 176.117 -0.002 0.000 0.994 121 I CA -0.469 60.781 61.300 -0.084 0.000 1.158 121 I CB 1.200 39.120 38.000 -0.134 0.000 1.315 121 I HN 0.716 nan 8.210 nan 0.000 0.451 122 H N 5.783 124.779 119.070 -0.123 0.000 2.876 122 H HA 0.259 4.816 4.556 0.001 0.000 0.284 122 H C -1.774 173.510 175.328 -0.073 0.000 1.445 122 H CA -0.958 55.029 56.048 -0.102 0.000 1.141 122 H CB 0.943 30.628 29.762 -0.127 0.000 1.816 122 H HN 0.529 nan 8.280 nan 0.000 0.511 139 C N 1.280 120.487 119.300 -0.154 0.000 2.432 139 C HA -0.072 4.389 4.460 0.001 0.000 0.280 139 C C 2.785 177.694 174.990 -0.135 0.000 1.353 139 C CA 1.334 60.287 59.018 -0.108 0.000 1.766 139 C CB -0.936 26.755 27.740 -0.082 0.000 1.924 139 C HN 0.670 nan 8.230 nan 0.000 0.509 140 R N 1.167 121.521 120.500 -0.244 0.000 2.062 140 R HA -0.131 4.209 4.340 0.001 0.000 0.229 140 R C 2.120 178.370 176.300 -0.083 0.000 1.128 140 R CA 1.927 57.927 56.100 -0.167 0.000 0.960 140 R CB -0.345 29.836 30.300 -0.198 0.000 0.855 140 R HN 0.480 nan 8.270 nan 0.000 0.432 141 E N 0.469 120.649 120.200 -0.033 0.000 2.110 141 E HA -0.183 4.168 4.350 0.001 0.000 0.193 141 E C 1.673 178.285 176.600 0.020 0.000 0.988 141 E CA 1.257 57.696 56.400 0.065 0.000 0.804 141 E CB -0.326 29.503 29.700 0.216 0.000 0.745 141 E HN 0.383 nan 8.360 nan 0.000 0.458 142 I N 0.261 120.838 120.570 0.012 0.000 2.226 142 I HA -0.222 3.948 4.170 0.001 0.000 0.245 142 I C 1.920 178.015 176.117 -0.036 0.000 1.100 142 I CA 1.268 62.558 61.300 -0.017 0.000 1.374 142 I CB -0.255 37.735 38.000 -0.017 0.000 1.057 142 I HN 0.220 nan 8.210 nan 0.000 0.413 143 L N -0.023 121.177 121.223 -0.037 0.000 1.994 143 L HA -0.258 4.082 4.340 0.001 0.000 0.208 143 L C 2.558 179.406 176.870 -0.037 0.000 1.071 143 L CA 1.785 56.602 54.840 -0.039 0.000 0.745 143 L CB -1.068 40.967 42.059 -0.040 0.000 0.892 143 L HN 0.208 nan 8.230 nan 0.000 0.431 144 K N -0.164 120.217 120.400 -0.031 0.000 2.059 144 K HA -0.212 4.109 4.320 0.001 0.000 0.212 144 K C 1.992 178.568 176.600 -0.039 0.000 1.050 144 K CA 1.748 58.018 56.287 -0.028 0.000 0.927 144 K CB -0.410 32.080 32.500 -0.017 0.000 0.714 144 K HN 0.133 nan 8.250 nan 0.000 0.447 145 V N 1.764 121.648 119.914 -0.049 0.000 2.270 145 V HA -0.238 3.883 4.120 0.001 0.000 0.245 145 V C 2.235 178.271 176.094 -0.097 0.000 1.043 145 V CA 1.561 63.814 62.300 -0.077 0.000 1.014 145 V CB -0.412 31.359 31.823 -0.086 0.000 0.645 145 V HN 0.256 nan 8.190 nan 0.000 0.447 146 K N 0.654 121.002 120.400 -0.086 0.000 2.034 146 K HA -0.213 4.107 4.320 0.001 0.000 0.214 146 K C 2.233 178.793 176.600 -0.067 0.000 1.051 146 K CA 1.965 58.200 56.287 -0.087 0.000 0.931 146 K CB -1.191 31.270 32.500 -0.066 0.000 0.715 146 K HN 0.568 nan 8.250 nan 0.000 0.446 147 G N 1.004 109.776 108.800 -0.047 0.000 2.422 147 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 147 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 147 G C 1.758 176.642 174.900 -0.027 0.000 1.146 147 G CA 0.898 45.981 45.100 -0.029 0.000 0.769 147 G HN 0.234 nan 8.290 nan 0.000 0.547 148 R N -0.125 120.350 120.500 -0.041 0.000 2.092 148 R HA 0.100 4.440 4.340 0.001 0.000 0.231 148 R C 2.591 178.864 176.300 -0.045 0.000 1.119 148 R CA 1.097 57.175 56.100 -0.037 0.000 0.970 148 R CB -0.406 29.864 30.300 -0.050 0.000 0.864 148 R HN 0.247 nan 8.270 nan 0.000 0.440 149 M N 0.596 120.134 119.600 -0.105 0.000 2.067 149 M HA -0.119 4.361 4.480 0.001 0.000 0.260 149 M C 1.586 177.896 176.300 0.017 0.000 1.069 149 M CA 1.559 56.759 55.300 -0.167 0.000 1.117 149 M CB -1.145 31.255 32.600 -0.334 0.000 1.334 149 M HN 0.127 nan 8.290 nan 0.000 0.407 150 N N 0.744 119.447 118.700 0.006 0.000 2.137 150 N HA -0.172 4.568 4.740 0.001 0.000 0.190 150 N C 1.620 177.180 175.510 0.083 0.000 1.017 150 N CA 1.330 54.413 53.050 0.055 0.000 0.859 150 N CB -0.347 38.154 38.487 0.025 0.000 1.002 150 N HN 0.499 nan 8.380 nan 0.000 0.428 151 E N 0.434 120.671 120.200 0.061 0.000 2.015 151 E HA -0.052 4.299 4.350 0.001 0.000 0.191 151 E C 2.087 178.742 176.600 0.092 0.000 0.991 151 E CA 0.707 57.141 56.400 0.058 0.000 0.802 151 E CB -0.181 29.539 29.700 0.033 0.000 0.759 151 E HN 0.241 nan 8.360 nan 0.000 0.447 152 L N 0.236 121.544 121.223 0.140 0.000 2.079 152 L HA -0.208 4.133 4.340 0.001 0.000 0.210 152 L C 2.572 179.603 176.870 0.269 0.000 1.081 152 L CA 0.752 55.718 54.840 0.211 0.000 0.752 152 L CB -0.258 41.960 42.059 0.264 0.000 0.896 152 L HN 0.254 nan 8.230 nan 0.000 0.433 153 M N 0.045 119.831 119.600 0.311 0.000 2.067 153 M HA -0.158 4.323 4.480 0.001 0.000 0.260 153 M C 2.332 178.739 176.300 0.178 0.000 1.069 153 M CA 2.233 57.691 55.300 0.263 0.000 1.117 153 M CB -0.400 32.386 32.600 0.310 0.000 1.334 153 M HN 0.154 nan 8.290 nan 0.000 0.407 154 A N -0.309 122.590 122.820 0.131 0.000 1.933 154 A HA -0.123 4.198 4.320 0.001 0.000 0.218 154 A C 2.152 179.760 177.584 0.040 0.000 1.175 154 A CA 1.764 53.845 52.037 0.073 0.000 0.628 154 A CB -1.191 17.837 19.000 0.046 0.000 0.814 154 A HN 0.581 nan 8.150 nan 0.000 0.444 155 L N -1.026 120.216 121.223 0.031 0.000 2.046 155 L HA -0.186 4.154 4.340 0.001 0.000 0.208 155 L C 2.427 179.247 176.870 -0.083 0.000 1.077 155 L CA 2.085 56.899 54.840 -0.042 0.000 0.747 155 L CB -0.554 41.461 42.059 -0.074 0.000 0.896 155 L HN 0.506 nan 8.230 nan 0.000 0.432 156 H N -1.309 117.768 119.070 0.011 0.000 2.403 156 H HA -0.025 4.532 4.556 0.001 0.000 0.298 156 H C 2.093 177.411 175.328 -0.016 0.000 1.059 156 H CA 1.874 57.914 56.048 -0.015 0.000 1.363 156 H CB -0.175 29.558 29.762 -0.048 0.000 1.410 156 H HN 0.508 nan 8.280 nan 0.000 0.528 157 T N -3.048 111.579 114.554 0.122 0.000 2.942 157 T HA 0.119 4.470 4.350 0.001 0.000 0.265 157 T C 1.877 176.582 174.700 0.009 0.000 1.062 157 T CA 1.190 63.338 62.100 0.080 0.000 1.139 157 T CB 0.004 68.941 68.868 0.116 0.000 0.883 157 T HN 0.473 nan 8.240 nan 0.000 0.468 158 G N 0.473 109.267 108.800 -0.011 0.000 2.232 158 G HA2 -0.216 3.745 3.960 0.001 0.000 0.226 158 G HA3 -0.216 3.745 3.960 0.001 0.000 0.226 158 G C 0.194 175.054 174.900 -0.068 0.000 0.996 158 G CA -0.049 45.026 45.100 -0.042 0.000 0.626 158 G HN 0.590 nan 8.290 nan 0.000 0.509 159 Q N 1.141 120.885 119.800 -0.094 0.000 2.651 159 Q HA 0.448 4.789 4.340 0.001 0.000 0.224 159 Q C 1.134 177.094 176.000 -0.066 0.000 1.094 159 Q CA 0.757 56.481 55.803 -0.133 0.000 1.018 159 Q CB 0.742 29.358 28.738 -0.204 0.000 1.292 159 Q HN 0.869 nan 8.270 nan 0.000 0.588 160 S N -0.556 115.106 115.700 -0.063 0.000 2.601 160 S HA 0.172 4.643 4.470 0.001 0.000 0.271 160 S C 1.084 175.680 174.600 -0.007 0.000 1.305 160 S CA -0.709 57.473 58.200 -0.030 0.000 1.022 160 S CB 0.686 63.869 63.200 -0.029 0.000 0.940 160 S HN 0.692 nan 8.310 nan 0.000 0.525 161 L N 0.968 122.193 121.223 0.003 0.000 2.083 161 L HA -0.089 4.251 4.340 0.001 0.000 0.209 161 L C 2.454 179.335 176.870 0.019 0.000 1.083 161 L CA 1.669 56.520 54.840 0.017 0.000 0.752 161 L CB -0.447 41.619 42.059 0.012 0.000 0.899 161 L HN 0.872 nan 8.230 nan 0.000 0.433 162 E N -0.754 119.453 120.200 0.011 0.000 2.152 162 E HA -0.262 4.088 4.350 0.001 0.000 0.192 162 E C 2.059 178.672 176.600 0.022 0.000 0.983 162 E CA 0.973 57.381 56.400 0.013 0.000 0.818 162 E CB -0.009 29.695 29.700 0.006 0.000 0.758 162 E HN 0.489 nan 8.360 nan 0.000 0.467 163 Q N 1.218 121.028 119.800 0.018 0.000 2.020 163 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 163 Q C 2.067 178.116 176.000 0.080 0.000 0.982 163 Q CA 1.362 57.185 55.803 0.033 0.000 0.838 163 Q CB -0.247 28.484 28.738 -0.011 0.000 0.899 163 Q HN 0.166 nan 8.270 nan 0.000 0.423 164 I N 1.070 121.693 120.570 0.088 0.000 2.194 164 I HA -0.283 3.887 4.170 0.001 0.000 0.246 164 I C 2.171 178.339 176.117 0.085 0.000 1.093 164 I CA 1.712 63.088 61.300 0.128 0.000 1.355 164 I CB -1.262 36.807 38.000 0.114 0.000 1.046 164 I HN 0.436 nan 8.210 nan 0.000 0.413 165 E N 0.204 120.437 120.200 0.054 0.000 2.070 165 E HA -0.252 4.099 4.350 0.001 0.000 0.197 165 E C 2.368 178.988 176.600 0.035 0.000 1.004 165 E CA 1.415 57.836 56.400 0.034 0.000 0.805 165 E CB -0.046 29.667 29.700 0.022 0.000 0.744 165 E HN 0.454 nan 8.360 nan 0.000 0.451 166 R N 0.796 121.321 120.500 0.042 0.000 2.075 166 R HA -0.130 4.210 4.340 0.001 0.000 0.230 166 R C 1.595 177.920 176.300 0.042 0.000 1.140 166 R CA 1.718 57.842 56.100 0.039 0.000 0.928 166 R CB -0.240 30.086 30.300 0.043 0.000 0.834 166 R HN 0.232 nan 8.270 nan 0.000 0.429 167 D N -0.868 119.570 120.400 0.063 0.000 2.325 167 D HA -0.014 4.627 4.640 0.001 0.000 0.234 167 D C 0.635 176.948 176.300 0.022 0.000 1.122 167 D CA 0.350 54.376 54.000 0.042 0.000 0.850 167 D CB 0.196 41.031 40.800 0.057 0.000 0.921 167 D HN 0.039 nan 8.370 nan 0.000 0.513 168 T N 0.151 114.726 114.554 0.035 0.000 3.009 168 T HA 0.001 4.351 4.350 0.001 0.000 0.258 168 T C 1.469 176.185 174.700 0.027 0.000 1.063 168 T CA 0.624 62.738 62.100 0.023 0.000 1.139 168 T CB 0.228 69.105 68.868 0.016 0.000 0.890 168 T HN 0.252 nan 8.240 nan 0.000 0.471 169 E N 0.523 120.737 120.200 0.023 0.000 2.307 169 E HA 0.131 4.482 4.350 0.001 0.000 0.195 169 E C 0.595 177.208 176.600 0.022 0.000 0.975 169 E CA 0.187 56.602 56.400 0.024 0.000 0.878 169 E CB 0.433 30.142 29.700 0.015 0.000 0.845 169 E HN 0.294 nan 8.360 nan 0.000 0.488 170 R N 1.956 122.464 120.500 0.013 0.000 2.349 170 R HA 0.184 4.525 4.340 0.001 0.000 0.299 170 R C -0.830 175.449 176.300 -0.035 0.000 1.027 170 R CA -0.527 55.572 56.100 -0.003 0.000 0.958 170 R CB 0.714 31.018 30.300 0.007 0.000 1.047 170 R HN -0.055 nan 8.270 nan 0.000 0.468 171 D N 2.642 122.992 120.400 -0.082 0.000 2.339 171 D HA 0.058 4.699 4.640 0.001 0.000 0.256 171 D C -0.038 176.105 176.300 -0.260 0.000 1.214 171 D CA 0.169 54.040 54.000 -0.214 0.000 0.877 171 D CB 0.797 41.397 40.800 -0.334 0.000 1.111 171 D HN 0.186 nan 8.370 nan 0.000 0.478 172 R N 2.922 123.245 120.500 -0.294 0.000 2.295 172 R HA 0.297 4.637 4.340 0.001 0.000 0.324 172 R C -0.934 175.134 176.300 -0.388 0.000 0.968 172 R CA -0.608 55.344 56.100 -0.247 0.000 0.837 172 R CB 0.337 30.529 30.300 -0.180 0.000 1.133 172 R HN 0.133 nan 8.270 nan 0.000 0.450 173 F N 5.559 125.478 119.950 -0.052 0.000 2.404 173 F HA 0.319 4.847 4.527 0.001 0.000 0.358 173 F C -0.016 175.755 175.800 -0.049 0.000 1.120 173 F CA -0.473 57.500 58.000 -0.044 0.000 1.144 173 F CB 1.010 39.992 39.000 -0.029 0.000 1.133 173 F HN 0.228 nan 8.300 nan 0.000 0.495 174 L N 3.867 125.141 121.223 0.085 0.000 2.296 174 L HA 0.425 4.766 4.340 0.001 0.000 0.286 174 L C 0.408 177.326 176.870 0.079 0.000 1.023 174 L CA -0.730 54.135 54.840 0.042 0.000 0.812 174 L CB 1.513 43.541 42.059 -0.052 0.000 1.223 174 L HN 0.671 nan 8.230 nan 0.000 0.421 175 S N 1.960 117.704 115.700 0.073 0.000 2.617 175 S HA 0.329 4.799 4.470 0.001 0.000 0.259 175 S C 1.295 175.931 174.600 0.059 0.000 1.301 175 S CA -0.074 58.164 58.200 0.063 0.000 0.984 175 S CB 1.391 64.621 63.200 0.051 0.000 0.954 175 S HN 0.692 nan 8.310 nan 0.000 0.572 176 A N 1.821 124.675 122.820 0.057 0.000 1.873 176 A HA -0.015 4.305 4.320 0.001 0.000 0.218 176 A C 0.043 177.662 177.584 0.059 0.000 1.193 176 A CA 1.757 53.830 52.037 0.060 0.000 0.629 176 A CB -2.300 16.736 19.000 0.059 0.000 0.826 176 A HN 0.790 nan 8.150 nan 0.000 0.447 177 P HA -0.208 nan 4.420 nan 0.000 0.213 177 P C 1.107 178.444 177.300 0.061 0.000 1.170 177 P CA 1.783 64.914 63.100 0.051 0.000 0.902 177 P CB -0.302 31.424 31.700 0.042 0.000 0.789 178 E N -0.086 120.153 120.200 0.065 0.000 2.070 178 E HA -0.176 4.174 4.350 0.001 0.000 0.197 178 E C 2.257 178.918 176.600 0.102 0.000 1.004 178 E CA 1.414 57.864 56.400 0.083 0.000 0.805 178 E CB -0.683 29.061 29.700 0.073 0.000 0.744 178 E HN 0.167 nan 8.360 nan 0.000 0.451 179 A N 0.791 123.655 122.820 0.073 0.000 1.978 179 A HA -0.178 4.143 4.320 0.001 0.000 0.220 179 A C 2.449 180.093 177.584 0.100 0.000 1.170 179 A CA 1.371 53.451 52.037 0.072 0.000 0.636 179 A CB -0.536 18.493 19.000 0.048 0.000 0.810 179 A HN 0.134 nan 8.150 nan 0.000 0.448 180 V N 0.110 120.074 119.914 0.082 0.000 2.346 180 V HA -0.214 3.906 4.120 0.001 0.000 0.244 180 V C 2.323 178.463 176.094 0.077 0.000 1.037 180 V CA 1.960 64.300 62.300 0.067 0.000 1.029 180 V CB -0.904 30.952 31.823 0.055 0.000 0.663 180 V HN 0.649 nan 8.190 nan 0.000 0.454 181 E N -0.536 119.717 120.200 0.088 0.000 2.110 181 E HA -0.271 4.080 4.350 0.001 0.000 0.193 181 E C 2.082 178.742 176.600 0.099 0.000 0.988 181 E CA 1.688 58.136 56.400 0.080 0.000 0.804 181 E CB -0.275 29.473 29.700 0.079 0.000 0.745 181 E HN 0.739 nan 8.360 nan 0.000 0.458 182 Y N 0.513 120.823 120.300 0.016 0.000 2.509 182 Y HA -0.020 4.531 4.550 0.001 0.000 0.293 182 Y C 1.516 177.423 175.900 0.011 0.000 1.133 182 Y CA 1.191 59.300 58.100 0.016 0.000 1.283 182 Y CB 0.383 38.856 38.460 0.021 0.000 1.001 182 Y HN 0.154 nan 8.280 nan 0.000 0.555 183 G N -0.307 108.578 108.800 0.142 0.000 2.157 183 G HA2 -0.300 3.661 3.960 0.001 0.000 0.239 183 G HA3 -0.300 3.661 3.960 0.001 0.000 0.239 183 G C 0.954 175.922 174.900 0.114 0.000 0.982 183 G CA 0.380 45.523 45.100 0.073 0.000 0.650 183 G HN 0.433 nan 8.290 nan 0.000 0.527 184 L N -0.227 121.108 121.223 0.187 0.000 1.976 184 L HA 0.145 4.486 4.340 0.001 0.000 0.209 184 L C 1.974 178.858 176.870 0.023 0.000 1.071 184 L CA 2.294 57.200 54.840 0.111 0.000 0.746 184 L CB -0.362 41.748 42.059 0.085 0.000 0.890 184 L HN 0.610 nan 8.230 nan 0.000 0.432 185 V N -4.947 114.974 119.914 0.011 0.000 3.103 185 V HA 0.328 4.449 4.120 0.001 0.000 0.318 185 V C 0.087 176.142 176.094 -0.065 0.000 1.114 185 V CA -0.798 61.469 62.300 -0.054 0.000 1.020 185 V CB 1.765 33.565 31.823 -0.038 0.000 1.085 185 V HN 0.073 nan 8.190 nan 0.000 0.446 186 D N 0.902 121.205 120.400 -0.161 0.000 2.301 186 D HA 0.193 4.834 4.640 0.001 0.000 0.206 186 D C 0.642 176.909 176.300 -0.055 0.000 0.979 186 D CA 1.458 55.374 54.000 -0.140 0.000 0.874 186 D CB 0.761 41.413 40.800 -0.247 0.000 0.968 186 D HN 0.867 nan 8.370 nan 0.000 0.510 187 S N -0.546 115.151 115.700 -0.005 0.000 2.615 187 S HA 0.443 4.913 4.470 0.001 0.000 0.268 187 S C -0.845 173.903 174.600 0.246 0.000 1.146 187 S CA -0.939 57.349 58.200 0.147 0.000 0.818 187 S CB 1.445 64.779 63.200 0.223 0.000 1.111 187 S HN -0.020 nan 8.310 nan 0.000 0.465 188 I N 1.511 122.183 120.570 0.170 0.000 2.353 188 I HA 0.301 4.472 4.170 0.001 0.000 0.293 188 I C -0.664 175.508 176.117 0.092 0.000 0.992 188 I CA -0.770 60.608 61.300 0.130 0.000 1.268 188 I CB 0.935 38.974 38.000 0.065 0.000 1.387 188 I HN 0.471 nan 8.210 nan 0.000 0.478 189 L N 6.693 127.943 121.223 0.045 0.000 2.325 189 L HA 0.223 4.564 4.340 0.001 0.000 0.284 189 L C 0.928 177.775 176.870 -0.039 0.000 1.089 189 L CA -0.004 54.793 54.840 -0.072 0.000 0.836 189 L CB 0.776 42.738 42.059 -0.161 0.000 1.184 189 L HN 0.712 nan 8.230 nan 0.000 0.444 190 T N 0.880 115.386 114.554 -0.081 0.000 3.115 190 T HA 0.147 4.497 4.350 0.001 0.000 0.235 190 T C 0.416 175.084 174.700 -0.054 0.000 0.999 190 T CA 0.462 62.461 62.100 -0.167 0.000 1.276 190 T CB 0.161 68.813 68.868 -0.359 0.000 0.967 190 T HN 0.450 nan 8.240 nan 0.000 0.420 191 H N 0.319 119.377 119.070 -0.019 0.000 2.797 191 H HA 0.634 5.190 4.556 0.001 0.000 0.362 191 H C -0.316 174.989 175.328 -0.039 0.000 1.183 191 H CA -1.198 54.836 56.048 -0.023 0.000 1.197 191 H CB 0.878 30.631 29.762 -0.014 0.000 1.835 191 H HN -0.024 nan 8.280 nan 0.000 0.567 192 R N 2.276 122.837 120.500 0.102 0.000 4.164 192 R HA 0.062 4.402 4.340 0.001 0.000 0.195 192 R C -0.338 175.975 176.300 0.022 0.000 1.712 192 R CA -0.433 55.680 56.100 0.020 0.000 1.457 192 R CB -1.405 28.893 30.300 -0.002 0.000 1.387 192 R HN 0.594 nan 8.270 nan 0.000 0.785 193 N N 0.000 118.716 118.700 0.027 0.000 1.763 193 N HA 0.000 4.741 4.740 0.001 0.000 0.220 193 N CA 0.000 53.068 53.050 0.030 0.000 0.885 193 N CB 0.000 38.503 38.487 0.026 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667