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 2q3t_1_A DATA FIRST_RESID 36 DATA SEQUENCE GSLLRRAEMY QDYMKQVPIP TNRGSLIPFT SWVGLSISMK QLYGQPLHYL DATA SEQUENCE TNVLLQRWDQ SRFGTDSEEQ RLDSIIHPTK AEATIWLVEE IHRLTPSHLH DATA SEQUENCE MALLWRSDPM YHSFIDPIFP E 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 36 G C 0.000 174.913 174.900 0.022 0.000 0.946 36 G CA 0.000 45.108 45.100 0.013 0.000 0.502 37 S N 0.677 116.388 115.700 0.018 0.000 2.576 37 S HA 0.516 4.986 4.470 0.000 0.000 0.276 37 S C 1.431 176.051 174.600 0.033 0.000 1.339 37 S CA 0.500 58.718 58.200 0.030 0.000 1.039 37 S CB 0.124 63.341 63.200 0.029 0.000 0.902 37 S HN 0.931 nan 8.310 nan 0.000 0.516 38 L N 2.489 123.746 121.223 0.056 0.000 4.793 38 L HA -0.202 4.138 4.340 0.000 0.000 0.404 38 L C 0.760 177.676 176.870 0.077 0.000 1.022 38 L CA 0.343 55.232 54.840 0.082 0.000 1.242 38 L CB -2.259 39.835 42.059 0.059 0.000 2.049 38 L HN 0.641 nan 8.230 nan 0.000 0.637 39 L N -0.623 120.644 121.223 0.073 0.000 2.221 39 L HA 0.044 4.384 4.340 0.000 0.000 0.202 39 L C 2.593 179.505 176.870 0.069 0.000 1.074 39 L CA 0.979 55.880 54.840 0.102 0.000 0.795 39 L CB -0.215 41.930 42.059 0.143 0.000 0.960 39 L HN 0.271 nan 8.230 nan 0.000 0.458 40 R N 0.630 121.159 120.500 0.049 0.000 2.096 40 R HA -0.167 4.173 4.340 0.000 0.000 0.235 40 R C 2.381 178.720 176.300 0.065 0.000 1.127 40 R CA 1.643 57.753 56.100 0.017 0.000 0.968 40 R CB -0.419 29.901 30.300 0.034 0.000 0.861 40 R HN 0.461 nan 8.270 nan 0.000 0.440 41 R N 0.689 121.268 120.500 0.132 0.000 2.075 41 R HA 0.052 4.393 4.340 0.000 0.000 0.232 41 R C 2.211 178.706 176.300 0.324 0.000 1.126 41 R CA 1.340 57.575 56.100 0.224 0.000 0.963 41 R CB -0.522 29.940 30.300 0.270 0.000 0.858 41 R HN 0.111 nan 8.270 nan 0.000 0.435 42 A N 1.415 124.371 122.820 0.226 0.000 1.969 42 A HA -0.174 4.146 4.320 0.000 0.000 0.218 42 A C 2.110 179.727 177.584 0.055 0.000 1.169 42 A CA 1.410 53.442 52.037 -0.008 0.000 0.635 42 A CB -0.431 18.363 19.000 -0.342 0.000 0.810 42 A HN 0.576 nan 8.150 nan 0.000 0.445 43 E N -0.381 119.776 120.200 -0.072 0.000 2.031 43 E HA -0.221 4.130 4.350 0.000 0.000 0.193 43 E C 2.056 178.633 176.600 -0.038 0.000 0.994 43 E CA 1.675 57.902 56.400 -0.288 0.000 0.800 43 E CB -0.217 29.180 29.700 -0.505 0.000 0.752 43 E HN 0.676 nan 8.360 nan 0.000 0.447 44 M N -0.392 119.239 119.600 0.052 0.000 2.080 44 M HA -0.202 4.278 4.480 0.000 0.000 0.260 44 M C 2.311 178.736 176.300 0.209 0.000 1.068 44 M CA 1.653 57.020 55.300 0.113 0.000 1.109 44 M CB -0.548 32.119 32.600 0.111 0.000 1.342 44 M HN 0.242 nan 8.290 nan 0.000 0.405 45 Y N 1.097 121.492 120.300 0.158 0.000 2.145 45 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 45 Y C 2.568 178.609 175.900 0.234 0.000 1.145 45 Y CA 2.169 60.411 58.100 0.236 0.000 1.148 45 Y CB -0.431 38.263 38.460 0.390 0.000 0.981 45 Y HN 0.205 nan 8.280 nan 0.000 0.507 46 Q N 0.224 120.118 119.800 0.157 0.000 2.230 46 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 46 Q C 1.477 177.500 176.000 0.039 0.000 0.963 46 Q CA 1.826 57.667 55.803 0.062 0.000 0.866 46 Q CB -0.280 28.565 28.738 0.178 0.000 0.931 46 Q HN 0.447 nan 8.270 nan 0.000 0.452 47 D N -1.182 119.251 120.400 0.056 0.000 2.224 47 D HA -0.118 4.522 4.640 0.000 0.000 0.205 47 D C 1.203 177.533 176.300 0.049 0.000 0.965 47 D CA 0.638 54.661 54.000 0.039 0.000 0.852 47 D CB -0.136 40.687 40.800 0.038 0.000 0.947 47 D HN 0.331 nan 8.370 nan 0.000 0.494 48 Y N 0.844 121.110 120.300 -0.056 0.000 2.092 48 Y HA -0.200 4.350 4.550 0.001 0.000 0.282 48 Y C 2.166 178.016 175.900 -0.082 0.000 1.126 48 Y CA 1.491 59.555 58.100 -0.060 0.000 1.111 48 Y CB -0.202 38.226 38.460 -0.053 0.000 0.987 48 Y HN -0.180 nan 8.280 nan 0.000 0.489 49 M N 1.201 120.729 119.600 -0.121 0.000 2.202 49 M HA -0.222 4.258 4.480 0.000 0.000 0.262 49 M C 2.048 178.281 176.300 -0.111 0.000 1.063 49 M CA 2.112 57.325 55.300 -0.145 0.000 1.097 49 M CB -1.185 31.356 32.600 -0.098 0.000 1.382 49 M HN 0.480 nan 8.290 nan 0.000 0.413 50 K N 0.058 120.414 120.400 -0.073 0.000 2.209 50 K HA -0.176 4.144 4.320 0.000 0.000 0.204 50 K C 1.474 178.015 176.600 -0.099 0.000 1.048 50 K CA 1.267 57.526 56.287 -0.047 0.000 0.940 50 K CB -0.364 32.124 32.500 -0.020 0.000 0.729 50 K HN 0.461 nan 8.250 nan 0.000 0.451 51 Q N 1.044 120.738 119.800 -0.176 0.000 2.432 51 Q HA 0.085 4.425 4.340 0.000 0.000 0.205 51 Q C -0.127 175.745 176.000 -0.213 0.000 0.945 51 Q CA 0.067 55.755 55.803 -0.191 0.000 0.924 51 Q CB 0.523 29.128 28.738 -0.221 0.000 1.016 51 Q HN 0.082 nan 8.270 nan 0.000 0.503 52 V N 4.529 124.299 119.914 -0.241 0.000 2.455 52 V HA 0.142 4.263 4.120 0.000 0.000 0.273 52 V C -1.841 174.183 176.094 -0.118 0.000 1.045 52 V CA -1.534 60.648 62.300 -0.196 0.000 0.976 52 V CB 0.534 32.259 31.823 -0.164 0.000 0.993 52 V HN 0.118 nan 8.190 nan 0.000 0.475 53 P HA 0.250 nan 4.420 nan 0.000 0.275 53 P C -0.584 176.625 177.300 -0.152 0.000 1.227 53 P CA -0.311 62.721 63.100 -0.114 0.000 0.781 53 P CB 1.099 32.735 31.700 -0.107 0.000 0.906 54 I N 4.309 124.770 120.570 -0.182 0.000 2.416 54 I HA 0.147 4.317 4.170 0.000 0.000 0.288 54 I C -1.885 173.949 176.117 -0.472 0.000 1.051 54 I CA -2.131 58.979 61.300 -0.316 0.000 1.375 54 I CB 0.239 38.116 38.000 -0.205 0.000 1.407 54 I HN 0.164 nan 8.210 nan 0.000 0.516 55 P HA 0.035 nan 4.420 nan 0.000 0.263 55 P C 0.973 177.976 177.300 -0.494 0.000 1.195 55 P CA 0.121 62.893 63.100 -0.545 0.000 0.762 55 P CB 0.486 31.835 31.700 -0.584 0.000 0.799 56 T N -0.807 113.597 114.554 -0.249 0.000 3.044 56 T HA 0.045 4.395 4.350 0.000 0.000 0.255 56 T C 0.700 175.337 174.700 -0.105 0.000 1.073 56 T CA 0.268 62.253 62.100 -0.190 0.000 1.125 56 T CB -0.269 68.527 68.868 -0.119 0.000 0.908 56 T HN 0.151 nan 8.240 nan 0.000 0.480 57 N N 2.697 121.374 118.700 -0.038 0.000 2.419 57 N HA 0.318 5.058 4.740 0.000 0.000 0.264 57 N C -0.461 175.158 175.510 0.182 0.000 1.031 57 N CA -0.348 52.722 53.050 0.035 0.000 0.951 57 N CB 1.071 39.579 38.487 0.036 0.000 1.101 57 N HN 0.295 nan 8.380 nan 0.000 0.488 58 R N 0.690 121.278 120.500 0.147 0.000 2.536 58 R HA 0.526 4.866 4.340 0.000 0.000 0.279 58 R C 0.866 177.291 176.300 0.208 0.000 1.001 58 R CA -0.689 55.585 56.100 0.289 0.000 1.027 58 R CB 0.804 31.248 30.300 0.239 0.000 1.096 58 R HN 0.538 nan 8.270 nan 0.000 0.502 59 G N 0.186 109.137 108.800 0.252 0.000 2.531 59 G HA2 0.318 4.278 3.960 0.000 0.000 0.281 59 G HA3 0.318 4.278 3.960 0.000 0.000 0.281 59 G C -0.445 174.530 174.900 0.126 0.000 1.382 59 G CA -0.434 44.727 45.100 0.102 0.000 1.045 59 G HN 0.471 nan 8.290 nan 0.000 0.533 60 S N -0.981 114.772 115.700 0.088 0.000 2.686 60 S HA 0.375 4.845 4.470 0.000 0.000 0.270 60 S C 0.218 174.885 174.600 0.112 0.000 1.194 60 S CA -0.596 57.663 58.200 0.098 0.000 0.990 60 S CB 1.060 64.301 63.200 0.069 0.000 1.029 60 S HN 0.932 nan 8.310 nan 0.000 0.560 61 L N 0.480 121.774 121.223 0.118 0.000 2.640 61 L HA 0.221 4.561 4.340 0.000 0.000 0.280 61 L C -0.722 176.191 176.870 0.073 0.000 1.229 61 L CA 0.692 55.597 54.840 0.109 0.000 0.919 61 L CB -0.679 41.463 42.059 0.138 0.000 1.168 61 L HN 0.433 nan 8.230 nan 0.000 0.496 62 I N 5.434 126.045 120.570 0.069 0.000 2.312 62 I HA 0.378 4.548 4.170 0.000 0.000 0.290 62 I C -1.986 174.203 176.117 0.120 0.000 1.008 62 I CA -1.896 59.444 61.300 0.068 0.000 1.226 62 I CB 0.999 39.025 38.000 0.044 0.000 1.371 62 I HN 0.549 nan 8.210 nan 0.000 0.468 63 P HA 0.244 nan 4.420 nan 0.000 0.271 63 P C -1.000 176.428 177.300 0.213 0.000 1.216 63 P CA 0.240 63.404 63.100 0.107 0.000 0.776 63 P CB 0.382 32.093 31.700 0.019 0.000 0.881 64 F N -1.980 117.882 119.950 -0.147 0.000 2.779 64 F HA 0.604 5.130 4.527 -0.000 0.000 0.316 64 F C 0.253 175.949 175.800 -0.174 0.000 1.164 64 F CA -0.961 56.955 58.000 -0.140 0.000 0.924 64 F CB 1.225 40.104 39.000 -0.201 0.000 1.348 64 F HN 0.209 nan 8.300 nan 0.000 0.467 65 T N -2.378 112.134 114.554 -0.070 0.000 3.144 65 T HA 0.460 4.810 4.350 0.000 0.000 0.290 65 T C -0.214 174.391 174.700 -0.157 0.000 0.966 65 T CA 0.353 62.300 62.100 -0.254 0.000 0.907 65 T CB -0.363 68.431 68.868 -0.125 0.000 1.152 65 T HN 1.079 nan 8.240 nan 0.000 0.532 66 S N -1.154 114.565 115.700 0.033 0.000 2.588 66 S HA 0.501 4.971 4.470 0.000 0.000 0.269 66 S C -0.501 174.244 174.600 0.242 0.000 1.157 66 S CA -1.116 57.147 58.200 0.105 0.000 0.824 66 S CB 0.428 63.724 63.200 0.160 0.000 1.126 66 S HN 0.205 nan 8.310 nan 0.000 0.464 67 W N 0.389 121.901 121.300 0.352 0.000 2.436 67 W HA 0.067 4.726 4.660 -0.001 0.000 0.284 67 W C 2.206 178.830 176.519 0.175 0.000 1.225 67 W CA 0.733 58.238 57.345 0.267 0.000 1.271 67 W CB -0.317 29.343 29.460 0.334 0.000 1.114 67 W HN 0.548 nan 8.180 nan 0.000 0.559 68 V N 0.388 120.537 119.914 0.391 0.000 2.453 68 V HA -0.158 3.962 4.120 0.000 0.000 0.247 68 V C 2.391 178.597 176.094 0.186 0.000 1.048 68 V CA 2.009 64.466 62.300 0.261 0.000 1.049 68 V CB -1.446 30.512 31.823 0.226 0.000 0.672 68 V HN 0.337 nan 8.190 nan 0.000 0.457 69 G N 0.102 109.010 108.800 0.181 0.000 2.418 69 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 69 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 69 G C 1.582 176.547 174.900 0.109 0.000 1.158 69 G CA 1.163 46.346 45.100 0.138 0.000 0.771 69 G HN 0.441 nan 8.290 nan 0.000 0.545 70 L N 2.038 123.311 121.223 0.083 0.000 2.012 70 L HA -0.115 4.225 4.340 0.000 0.000 0.210 70 L C 3.082 179.911 176.870 -0.069 0.000 1.073 70 L CA 2.821 57.600 54.840 -0.102 0.000 0.748 70 L CB -0.774 40.872 42.059 -0.688 0.000 0.891 70 L HN 0.342 nan 8.230 nan 0.000 0.431 71 S N -1.182 114.515 115.700 -0.007 0.000 2.423 71 S HA -0.135 4.335 4.470 0.000 0.000 0.231 71 S C 2.093 176.732 174.600 0.065 0.000 1.014 71 S CA 1.336 59.532 58.200 -0.006 0.000 0.965 71 S CB -0.957 62.290 63.200 0.078 0.000 0.785 71 S HN 0.524 nan 8.310 nan 0.000 0.495 72 I N 1.856 122.486 120.570 0.100 0.000 2.252 72 I HA -0.146 4.024 4.170 0.000 0.000 0.245 72 I C 2.566 178.764 176.117 0.135 0.000 1.102 72 I CA 1.176 62.554 61.300 0.131 0.000 1.385 72 I CB -0.463 37.603 38.000 0.111 0.000 1.064 72 I HN 0.302 nan 8.210 nan 0.000 0.414 73 S N 0.538 116.297 115.700 0.099 0.000 2.383 73 S HA -0.180 4.290 4.470 0.000 0.000 0.229 73 S C 1.952 176.634 174.600 0.137 0.000 1.030 73 S CA 1.501 59.760 58.200 0.099 0.000 1.002 73 S CB -0.196 63.046 63.200 0.070 0.000 0.829 73 S HN 0.358 nan 8.310 nan 0.000 0.467 74 M N 0.743 120.409 119.600 0.109 0.000 2.193 74 M HA 0.016 4.496 4.480 0.000 0.000 0.265 74 M C 2.114 178.584 176.300 0.284 0.000 1.071 74 M CA 1.149 56.573 55.300 0.207 0.000 1.140 74 M CB -0.261 32.246 32.600 -0.156 0.000 1.369 74 M HN 0.082 nan 8.290 nan 0.000 0.423 75 K N 0.246 120.769 120.400 0.205 0.000 2.097 75 K HA -0.150 4.170 4.320 0.000 0.000 0.205 75 K C 2.027 178.863 176.600 0.394 0.000 1.050 75 K CA 1.288 57.716 56.287 0.235 0.000 0.938 75 K CB -0.143 32.621 32.500 0.440 0.000 0.718 75 K HN 0.442 nan 8.250 nan 0.000 0.442 76 Q N 0.591 120.593 119.800 0.338 0.000 2.084 76 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 76 Q C 2.169 178.296 176.000 0.213 0.000 0.978 76 Q CA 1.212 57.188 55.803 0.288 0.000 0.844 76 Q CB -0.056 28.790 28.738 0.180 0.000 0.898 76 Q HN 0.278 nan 8.270 nan 0.000 0.426 77 L N -1.273 120.053 121.223 0.172 0.000 2.068 77 L HA -0.116 4.224 4.340 0.000 0.000 0.204 77 L C 1.685 178.544 176.870 -0.018 0.000 1.076 77 L CA 1.043 55.905 54.840 0.037 0.000 0.753 77 L CB -0.079 41.965 42.059 -0.025 0.000 0.910 77 L HN 0.239 nan 8.230 nan 0.000 0.439 78 Y N -0.495 119.896 120.300 0.151 0.000 2.500 78 Y HA 0.194 4.743 4.550 -0.001 0.000 0.270 78 Y C 1.694 177.633 175.900 0.064 0.000 1.134 78 Y CA 0.400 58.585 58.100 0.142 0.000 1.293 78 Y CB 0.161 38.779 38.460 0.263 0.000 1.063 78 Y HN 0.265 nan 8.280 nan 0.000 0.534 79 G N 1.016 109.936 108.800 0.201 0.000 2.221 79 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 79 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 79 G C -0.175 174.510 174.900 -0.358 0.000 1.041 79 G CA 0.086 45.235 45.100 0.082 0.000 0.807 79 G HN 0.413 nan 8.290 nan 0.000 0.502 80 Q N -0.349 119.086 119.800 -0.608 0.000 2.413 80 Q HA 0.523 4.863 4.340 0.000 0.000 0.276 80 Q C -2.556 172.823 176.000 -1.035 0.000 1.099 80 Q CA -2.129 53.218 55.803 -0.760 0.000 0.814 80 Q CB 3.181 31.841 28.738 -0.130 0.000 1.379 80 Q HN 0.230 nan 8.270 nan 0.000 0.436 81 P HA 0.183 nan 4.420 nan 0.000 0.277 81 P C -0.923 176.454 177.300 0.129 0.000 1.240 81 P CA -0.099 63.022 63.100 0.035 0.000 0.798 81 P CB 0.980 32.882 31.700 0.337 0.000 0.979 82 L N 1.590 122.950 121.223 0.228 0.000 2.334 82 L HA 0.385 4.726 4.340 0.000 0.000 0.272 82 L C 1.296 178.388 176.870 0.369 0.000 1.020 82 L CA -1.102 53.890 54.840 0.254 0.000 0.812 82 L CB 0.809 42.982 42.059 0.190 0.000 1.264 82 L HN 0.523 nan 8.230 nan 0.000 0.439 83 H N 0.487 119.743 119.070 0.310 0.000 2.757 83 H HA -0.093 4.463 4.556 0.000 0.000 0.370 83 H C 0.427 176.026 175.328 0.451 0.000 1.172 83 H CA 0.567 56.877 56.048 0.438 0.000 1.426 83 H CB 0.909 30.878 29.762 0.345 0.000 1.438 83 H HN 0.637 nan 8.280 nan 0.000 0.612 84 Y N 3.385 123.866 120.300 0.302 0.000 2.096 84 Y HA -0.307 4.243 4.550 0.000 0.000 0.278 84 Y C 2.121 178.165 175.900 0.240 0.000 1.192 84 Y CA 2.221 60.488 58.100 0.278 0.000 1.143 84 Y CB -0.316 38.297 38.460 0.255 0.000 0.963 84 Y HN 0.585 nan 8.280 nan 0.000 0.505 85 L N -0.951 120.587 121.223 0.524 0.000 2.141 85 L HA -0.190 4.150 4.340 0.000 0.000 0.209 85 L C 2.294 179.056 176.870 -0.179 0.000 1.094 85 L CA 1.597 56.345 54.840 -0.153 0.000 0.763 85 L CB -0.735 40.788 42.059 -0.893 0.000 0.908 85 L HN 0.243 nan 8.230 nan 0.000 0.437 86 T N -0.814 113.834 114.554 0.156 0.000 2.812 86 T HA -0.067 4.283 4.350 0.000 0.000 0.264 86 T C 1.707 176.431 174.700 0.040 0.000 1.042 86 T CA 0.990 63.211 62.100 0.202 0.000 1.140 86 T CB -0.145 68.905 68.868 0.303 0.000 0.870 86 T HN 0.299 nan 8.240 nan 0.000 0.445 87 N N 1.098 119.845 118.700 0.079 0.000 2.244 87 N HA -0.022 4.718 4.740 0.000 0.000 0.183 87 N C 1.917 177.368 175.510 -0.099 0.000 1.016 87 N CA 0.619 53.723 53.050 0.090 0.000 0.866 87 N CB -0.455 38.176 38.487 0.239 0.000 0.980 87 N HN 0.198 nan 8.380 nan 0.000 0.430 88 V N 1.554 121.172 119.914 -0.493 0.000 2.427 88 V HA -0.135 3.985 4.120 0.000 0.000 0.248 88 V C 2.283 178.100 176.094 -0.462 0.000 1.051 88 V CA 0.831 62.638 62.300 -0.821 0.000 1.048 88 V CB -0.391 30.776 31.823 -1.092 0.000 0.666 88 V HN 0.185 nan 8.190 nan 0.000 0.456 89 L N -0.354 120.622 121.223 -0.412 0.000 2.141 89 L HA -0.054 4.286 4.340 0.000 0.000 0.209 89 L C 2.035 178.577 176.870 -0.548 0.000 1.094 89 L CA 1.824 56.325 54.840 -0.565 0.000 0.763 89 L CB -0.490 41.180 42.059 -0.648 0.000 0.908 89 L HN 0.214 nan 8.230 nan 0.000 0.437 90 L N -0.736 120.330 121.223 -0.262 0.000 2.291 90 L HA -0.118 4.222 4.340 0.000 0.000 0.214 90 L C 2.568 179.523 176.870 0.142 0.000 1.120 90 L CA 1.160 56.020 54.840 0.034 0.000 0.799 90 L CB -0.508 41.677 42.059 0.211 0.000 0.925 90 L HN 0.478 nan 8.230 nan 0.000 0.446 91 Q N 0.569 120.415 119.800 0.077 0.000 2.167 91 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 91 Q C 2.244 178.315 176.000 0.118 0.000 0.970 91 Q CA 1.340 57.238 55.803 0.158 0.000 0.855 91 Q CB 0.125 28.994 28.738 0.219 0.000 0.911 91 Q HN 0.414 nan 8.270 nan 0.000 0.438 92 R N -0.758 119.729 120.500 -0.021 0.000 2.090 92 R HA -0.103 4.238 4.340 0.000 0.000 0.228 92 R C 1.994 178.374 176.300 0.133 0.000 1.110 92 R CA 1.231 57.326 56.100 -0.008 0.000 0.973 92 R CB -0.236 29.973 30.300 -0.151 0.000 0.869 92 R HN 0.394 nan 8.270 nan 0.000 0.440 93 W N 1.815 123.112 121.300 -0.005 0.000 2.321 93 W HA -0.195 4.465 4.660 0.000 0.000 0.306 93 W C 1.623 178.302 176.519 0.267 0.000 1.217 93 W CA 0.833 58.187 57.345 0.016 0.000 1.257 93 W CB -0.857 28.352 29.460 -0.419 0.000 1.145 93 W HN 0.138 nan 8.180 nan 0.000 0.509 94 D N -0.648 120.094 120.400 0.571 0.000 2.117 94 D HA -0.151 4.489 4.640 0.000 0.000 0.198 94 D C 2.069 178.673 176.300 0.506 0.000 0.982 94 D CA 1.319 55.640 54.000 0.535 0.000 0.828 94 D CB -0.468 40.613 40.800 0.467 0.000 0.967 94 D HN 0.312 nan 8.370 nan 0.000 0.464 95 Q N 0.265 120.272 119.800 0.344 0.000 2.170 95 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 95 Q C 2.087 178.278 176.000 0.318 0.000 0.976 95 Q CA 1.345 57.291 55.803 0.238 0.000 0.858 95 Q CB -0.055 28.727 28.738 0.073 0.000 0.907 95 Q HN 0.224 nan 8.270 nan 0.000 0.433 96 S N 0.185 116.060 115.700 0.291 0.000 2.507 96 S HA -0.068 4.402 4.470 0.000 0.000 0.235 96 S C 1.567 176.319 174.600 0.254 0.000 0.988 96 S CA 0.418 58.763 58.200 0.242 0.000 0.944 96 S CB -0.011 63.334 63.200 0.242 0.000 0.762 96 S HN 0.282 nan 8.310 nan 0.000 0.526 97 R N -0.751 119.943 120.500 0.324 0.000 2.210 97 R HA 0.258 4.599 4.340 0.000 0.000 0.203 97 R C -0.294 176.091 176.300 0.142 0.000 1.010 97 R CA 0.009 56.217 56.100 0.181 0.000 1.008 97 R CB -0.142 30.215 30.300 0.095 0.000 0.923 97 R HN 0.402 nan 8.270 nan 0.000 0.469 98 F N 0.578 120.573 119.950 0.074 0.000 2.506 98 F HA 0.148 4.675 4.527 0.000 0.000 0.351 98 F C 1.718 177.545 175.800 0.044 0.000 1.136 98 F CA 1.648 59.679 58.000 0.053 0.000 1.298 98 F CB 0.835 39.868 39.000 0.054 0.000 1.145 98 F HN 0.296 nan 8.300 nan 0.000 0.593 99 G N 1.014 109.932 108.800 0.197 0.000 2.176 99 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 99 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 99 G C 0.389 175.327 174.900 0.064 0.000 0.986 99 G CA 0.094 45.267 45.100 0.122 0.000 0.643 99 G HN 0.895 nan 8.290 nan 0.000 0.522 100 T N -0.513 114.058 114.554 0.028 0.000 2.766 100 T HA 0.428 4.778 4.350 0.000 0.000 0.295 100 T C 1.227 175.929 174.700 0.003 0.000 1.024 100 T CA 0.729 62.837 62.100 0.012 0.000 1.018 100 T CB 0.518 69.378 68.868 -0.013 0.000 1.002 100 T HN 0.047 nan 8.240 nan 0.000 0.532 101 D N 0.732 121.134 120.400 0.003 0.000 2.327 101 D HA 0.097 4.737 4.640 0.000 0.000 0.205 101 D C 1.161 177.453 176.300 -0.013 0.000 0.989 101 D CA 0.326 54.326 54.000 -0.001 0.000 0.873 101 D CB -0.088 40.714 40.800 0.003 0.000 0.955 101 D HN 0.631 nan 8.370 nan 0.000 0.515 102 S N 0.764 116.452 115.700 -0.020 0.000 2.589 102 S HA 0.097 4.567 4.470 0.000 0.000 0.265 102 S C 0.605 175.182 174.600 -0.038 0.000 1.342 102 S CA -0.631 57.553 58.200 -0.027 0.000 1.005 102 S CB 1.684 64.866 63.200 -0.031 0.000 0.909 102 S HN -0.133 nan 8.310 nan 0.000 0.555 103 E N 1.017 121.194 120.200 -0.039 0.000 2.397 103 E HA 0.169 4.519 4.350 0.000 0.000 0.254 103 E C 0.189 176.749 176.600 -0.065 0.000 1.231 103 E CA -0.329 56.043 56.400 -0.046 0.000 0.954 103 E CB 0.246 29.922 29.700 -0.040 0.000 1.024 103 E HN 0.651 nan 8.360 nan 0.000 0.481 104 E N 1.281 121.437 120.200 -0.074 0.000 2.452 104 E HA -0.049 4.301 4.350 0.000 0.000 0.261 104 E C -0.044 176.499 176.600 -0.094 0.000 0.987 104 E CA 0.538 56.880 56.400 -0.096 0.000 0.926 104 E CB 0.401 30.049 29.700 -0.087 0.000 0.934 104 E HN 0.312 nan 8.360 nan 0.000 0.452 105 Q N 2.593 122.324 119.800 -0.115 0.000 2.284 105 Q HA 0.269 4.609 4.340 0.000 0.000 0.269 105 Q C -1.005 174.896 176.000 -0.165 0.000 1.026 105 Q CA -0.691 55.042 55.803 -0.117 0.000 0.831 105 Q CB 1.444 30.120 28.738 -0.103 0.000 1.322 105 Q HN 0.338 nan 8.270 nan 0.000 0.419 106 R N 2.210 122.602 120.500 -0.180 0.000 2.585 106 R HA -0.020 4.320 4.340 0.000 0.000 0.275 106 R C 1.146 177.247 176.300 -0.332 0.000 1.018 106 R CA -0.191 55.757 56.100 -0.255 0.000 1.072 106 R CB 0.431 30.566 30.300 -0.274 0.000 0.953 106 R HN 0.637 nan 8.270 nan 0.000 0.419 107 L N 3.374 124.329 121.223 -0.447 0.000 2.187 107 L HA -0.200 4.140 4.340 0.000 0.000 0.213 107 L C 1.393 177.862 176.870 -0.668 0.000 1.100 107 L CA 1.935 56.453 54.840 -0.536 0.000 0.765 107 L CB -0.459 41.180 42.059 -0.700 0.000 0.904 107 L HN 0.742 nan 8.230 nan 0.000 0.437 108 D N -2.483 117.359 120.400 -0.931 0.000 2.363 108 D HA -0.077 4.563 4.640 0.000 0.000 0.226 108 D C 1.590 177.687 176.300 -0.339 0.000 1.020 108 D CA 0.615 54.167 54.000 -0.747 0.000 0.892 108 D CB -0.077 40.280 40.800 -0.739 0.000 0.900 108 D HN 0.326 nan 8.370 nan 0.000 0.531 109 S N -0.335 115.192 115.700 -0.289 0.000 2.528 109 S HA 0.204 4.674 4.470 0.000 0.000 0.219 109 S C 1.837 176.372 174.600 -0.108 0.000 0.985 109 S CA -0.226 57.881 58.200 -0.155 0.000 0.914 109 S CB 0.234 63.356 63.200 -0.130 0.000 0.776 109 S HN 0.304 nan 8.310 nan 0.000 0.526 110 I N 0.251 120.733 120.570 -0.146 0.000 2.899 110 I HA 0.176 4.346 4.170 0.000 0.000 0.257 110 I C -0.113 175.999 176.117 -0.008 0.000 1.115 110 I CA 0.549 61.811 61.300 -0.063 0.000 1.451 110 I CB 0.268 38.230 38.000 -0.063 0.000 1.251 110 I HN 0.121 nan 8.210 nan 0.000 0.456 111 I N 1.046 121.600 120.570 -0.028 0.000 2.404 111 I HA 0.220 4.390 4.170 0.000 0.000 0.293 111 I C 0.082 176.296 176.117 0.162 0.000 0.992 111 I CA -0.422 60.950 61.300 0.120 0.000 1.149 111 I CB 0.916 39.053 38.000 0.227 0.000 1.315 111 I HN 0.162 nan 8.210 nan 0.000 0.446 112 H N 7.966 127.099 119.070 0.105 0.000 2.732 112 H HA 0.167 4.723 4.556 0.001 0.000 0.351 112 H C -1.892 173.550 175.328 0.190 0.000 1.090 112 H CA -1.108 55.006 56.048 0.110 0.000 1.431 112 H CB 1.922 31.726 29.762 0.070 0.000 1.447 112 H HN 0.252 nan 8.280 nan 0.000 0.582 113 P HA -0.082 nan 4.420 nan 0.000 0.220 113 P C 1.301 178.748 177.300 0.245 0.000 1.148 113 P CA 1.160 64.328 63.100 0.114 0.000 0.803 113 P CB 0.317 31.997 31.700 -0.033 0.000 0.782 114 T N -0.376 114.683 114.554 0.841 0.000 2.737 114 T HA -0.106 4.244 4.350 0.000 0.000 0.265 114 T C 1.574 176.406 174.700 0.220 0.000 1.038 114 T CA 1.385 63.713 62.100 0.381 0.000 1.144 114 T CB -0.395 68.585 68.868 0.188 0.000 0.866 114 T HN 0.242 nan 8.240 nan 0.000 0.434 115 K N 1.104 121.631 120.400 0.212 0.000 2.228 115 K HA 0.241 4.561 4.320 0.000 0.000 0.202 115 K C 2.630 179.318 176.600 0.147 0.000 1.051 115 K CA 0.672 57.044 56.287 0.141 0.000 0.960 115 K CB -0.188 32.381 32.500 0.115 0.000 0.743 115 K HN 0.227 nan 8.250 nan 0.000 0.458 116 A N 2.239 125.154 122.820 0.159 0.000 1.881 116 A HA -0.323 3.997 4.320 0.000 0.000 0.219 116 A C 2.140 179.726 177.584 0.004 0.000 1.215 116 A CA 2.111 54.197 52.037 0.081 0.000 0.648 116 A CB -0.677 18.084 19.000 -0.398 0.000 0.832 116 A HN 0.429 nan 8.150 nan 0.000 0.455 117 E N -0.568 119.588 120.200 -0.073 0.000 2.118 117 E HA -0.139 4.212 4.350 0.000 0.000 0.195 117 E C 2.170 178.748 176.600 -0.036 0.000 0.992 117 E CA 1.029 57.356 56.400 -0.121 0.000 0.804 117 E CB -0.261 29.425 29.700 -0.022 0.000 0.741 117 E HN 0.586 nan 8.360 nan 0.000 0.458 118 A N 0.371 123.259 122.820 0.114 0.000 1.902 118 A HA -0.189 4.131 4.320 0.000 0.000 0.217 118 A C 2.342 180.001 177.584 0.126 0.000 1.181 118 A CA 2.034 54.182 52.037 0.185 0.000 0.623 118 A CB -1.063 18.020 19.000 0.139 0.000 0.818 118 A HN 0.350 nan 8.150 nan 0.000 0.443 119 T N 0.832 115.438 114.554 0.087 0.000 2.565 119 T HA -0.254 4.096 4.350 0.000 0.000 0.265 119 T C 1.788 176.522 174.700 0.056 0.000 1.082 119 T CA 1.934 64.073 62.100 0.065 0.000 1.173 119 T CB -0.619 68.263 68.868 0.023 0.000 0.864 119 T HN 0.429 nan 8.240 nan 0.000 0.425 120 I N -0.875 119.708 120.570 0.022 0.000 2.264 120 I HA -0.182 3.988 4.170 0.000 0.000 0.248 120 I C 2.328 178.392 176.117 -0.089 0.000 1.111 120 I CA 1.460 62.736 61.300 -0.041 0.000 1.382 120 I CB -0.352 37.539 38.000 -0.182 0.000 1.060 120 I HN 0.375 nan 8.210 nan 0.000 0.418 121 W N 0.506 121.790 121.300 -0.026 0.000 2.465 121 W HA -0.108 4.552 4.660 0.000 0.000 0.268 121 W C 2.301 178.775 176.519 -0.074 0.000 1.242 121 W CA 0.065 57.364 57.345 -0.077 0.000 1.248 121 W CB 0.077 29.477 29.460 -0.099 0.000 1.118 121 W HN 0.127 nan 8.180 nan 0.000 0.587 122 L N -0.440 120.883 121.223 0.168 0.000 2.095 122 L HA -0.173 4.167 4.340 0.000 0.000 0.204 122 L C 2.554 179.397 176.870 -0.044 0.000 1.080 122 L CA 0.977 55.851 54.840 0.055 0.000 0.759 122 L CB -1.144 40.941 42.059 0.044 0.000 0.914 122 L HN -0.067 nan 8.230 nan 0.000 0.439 123 V N -1.976 117.895 119.914 -0.072 0.000 2.295 123 V HA -0.252 3.868 4.120 0.000 0.000 0.246 123 V C 2.321 178.187 176.094 -0.380 0.000 1.049 123 V CA 2.046 64.183 62.300 -0.272 0.000 1.024 123 V CB -0.685 30.997 31.823 -0.235 0.000 0.648 123 V HN 0.402 nan 8.190 nan 0.000 0.447 124 E N 1.137 121.280 120.200 -0.096 0.000 2.118 124 E HA -0.266 4.084 4.350 0.000 0.000 0.195 124 E C 2.183 178.802 176.600 0.032 0.000 0.992 124 E CA 2.005 58.424 56.400 0.031 0.000 0.804 124 E CB -0.513 29.282 29.700 0.158 0.000 0.741 124 E HN 0.840 nan 8.360 nan 0.000 0.458 125 E N -0.192 120.019 120.200 0.019 0.000 2.085 125 E HA -0.179 4.171 4.350 0.000 0.000 0.194 125 E C 2.028 178.597 176.600 -0.050 0.000 0.994 125 E CA 1.594 57.993 56.400 -0.003 0.000 0.801 125 E CB -0.248 29.448 29.700 -0.008 0.000 0.743 125 E HN 0.405 nan 8.360 nan 0.000 0.453 126 I N 0.035 120.526 120.570 -0.132 0.000 2.361 126 I HA -0.270 3.900 4.170 0.000 0.000 0.251 126 I C 1.865 177.945 176.117 -0.062 0.000 1.133 126 I CA 1.364 62.584 61.300 -0.135 0.000 1.413 126 I CB -0.272 37.589 38.000 -0.231 0.000 1.073 126 I HN 0.279 nan 8.210 nan 0.000 0.424 127 H N -0.444 118.542 119.070 -0.141 0.000 2.512 127 H HA 0.081 4.638 4.556 0.001 0.000 0.279 127 H C 2.026 177.200 175.328 -0.257 0.000 0.999 127 H CA 0.150 56.012 56.048 -0.310 0.000 1.283 127 H CB 0.258 29.770 29.762 -0.416 0.000 1.421 127 H HN 0.166 nan 8.280 nan 0.000 0.554 128 R N 0.169 120.696 120.500 0.046 0.000 2.276 128 R HA 0.044 4.384 4.340 0.000 0.000 0.203 128 R C 1.240 177.555 176.300 0.025 0.000 1.017 128 R CA 0.481 56.622 56.100 0.068 0.000 1.010 128 R CB 0.397 30.726 30.300 0.049 0.000 0.900 128 R HN 0.333 nan 8.270 nan 0.000 0.469 129 L N -1.612 119.613 121.223 0.002 0.000 2.600 129 L HA 0.066 4.406 4.340 0.000 0.000 0.213 129 L C 2.251 179.116 176.870 -0.008 0.000 1.045 129 L CA 0.735 55.572 54.840 -0.006 0.000 0.863 129 L CB -0.015 42.032 42.059 -0.020 0.000 1.189 129 L HN 0.158 nan 8.230 nan 0.000 0.484 130 T N -2.625 111.919 114.554 -0.018 0.000 2.976 130 T HA 0.164 4.514 4.350 0.000 0.000 0.257 130 T C -1.449 173.224 174.700 -0.046 0.000 1.051 130 T CA -0.189 61.891 62.100 -0.034 0.000 1.141 130 T CB -1.408 67.432 68.868 -0.047 0.000 0.881 130 T HN 0.038 nan 8.240 nan 0.000 0.461 131 P HA 0.377 nan 4.420 nan 0.000 0.279 131 P C -0.218 177.081 177.300 -0.001 0.000 1.239 131 P CA -0.287 62.782 63.100 -0.052 0.000 0.789 131 P CB 1.263 32.981 31.700 0.030 0.000 0.933 132 S N 0.710 116.385 115.700 -0.042 0.000 2.601 132 S HA 0.101 4.571 4.470 0.000 0.000 0.271 132 S C 1.456 176.039 174.600 -0.028 0.000 1.305 132 S CA -0.432 57.743 58.200 -0.042 0.000 1.022 132 S CB 0.232 63.355 63.200 -0.129 0.000 0.940 132 S HN 0.677 nan 8.310 nan 0.000 0.525 133 H N 1.476 120.524 119.070 -0.038 0.000 2.491 133 H HA -0.051 4.505 4.556 -0.000 0.000 0.290 133 H C 1.606 176.842 175.328 -0.155 0.000 1.050 133 H CA 1.185 57.172 56.048 -0.101 0.000 1.309 133 H CB -0.262 29.462 29.762 -0.065 0.000 1.392 133 H HN 0.552 nan 8.280 nan 0.000 0.554 134 L N 1.358 122.253 121.223 -0.547 0.000 2.083 134 L HA -0.136 4.204 4.340 0.000 0.000 0.209 134 L C 2.667 179.415 176.870 -0.203 0.000 1.083 134 L CA 1.953 56.592 54.840 -0.335 0.000 0.752 134 L CB -0.994 40.874 42.059 -0.318 0.000 0.899 134 L HN 0.275 nan 8.230 nan 0.000 0.433 135 H N -0.888 118.030 119.070 -0.252 0.000 2.319 135 H HA -0.179 4.377 4.556 0.000 0.000 0.299 135 H C 2.059 177.177 175.328 -0.349 0.000 1.092 135 H CA 2.481 58.390 56.048 -0.232 0.000 1.302 135 H CB 0.049 29.715 29.762 -0.158 0.000 1.373 135 H HN 0.228 nan 8.280 nan 0.000 0.497 136 M N -0.028 119.312 119.600 -0.434 0.000 2.159 136 M HA -0.051 4.429 4.480 0.000 0.000 0.263 136 M C 2.604 178.155 176.300 -1.248 0.000 1.063 136 M CA 1.435 56.120 55.300 -1.025 0.000 1.110 136 M CB -1.406 30.386 32.600 -1.346 0.000 1.374 136 M HN 0.468 nan 8.290 nan 0.000 0.411 137 A N 0.504 122.897 122.820 -0.711 0.000 1.930 137 A HA -0.114 4.207 4.320 0.000 0.000 0.217 137 A C 2.299 179.700 177.584 -0.306 0.000 1.175 137 A CA 1.221 52.994 52.037 -0.439 0.000 0.627 137 A CB -0.917 17.963 19.000 -0.200 0.000 0.815 137 A HN 0.417 nan 8.150 nan 0.000 0.443 138 L N -0.034 121.016 121.223 -0.288 0.000 1.990 138 L HA -0.205 4.135 4.340 0.000 0.000 0.213 138 L C 2.345 179.090 176.870 -0.208 0.000 1.072 138 L CA 1.959 56.674 54.840 -0.209 0.000 0.755 138 L CB -0.402 41.561 42.059 -0.160 0.000 0.889 138 L HN 0.430 nan 8.230 nan 0.000 0.432 139 L N -2.218 118.785 121.223 -0.367 0.000 2.046 139 L HA -0.238 4.102 4.340 0.000 0.000 0.208 139 L C 2.472 179.329 176.870 -0.022 0.000 1.077 139 L CA 1.260 55.961 54.840 -0.231 0.000 0.747 139 L CB -0.815 41.047 42.059 -0.327 0.000 0.896 139 L HN 0.423 nan 8.230 nan 0.000 0.432 140 W N 0.802 121.846 121.300 -0.427 0.000 2.355 140 W HA -0.128 4.532 4.660 -0.000 0.000 0.309 140 W C 2.741 179.074 176.519 -0.310 0.000 1.206 140 W CA 0.718 57.708 57.345 -0.592 0.000 1.284 140 W CB -0.900 27.888 29.460 -1.120 0.000 1.145 140 W HN 0.083 nan 8.180 nan 0.000 0.502 141 R N -0.253 120.245 120.500 -0.003 0.000 2.249 141 R HA -0.089 4.251 4.340 0.000 0.000 0.230 141 R C 1.929 178.264 176.300 0.058 0.000 1.121 141 R CA 1.388 57.508 56.100 0.033 0.000 0.997 141 R CB -0.491 29.811 30.300 0.003 0.000 0.867 141 R HN -0.029 nan 8.270 nan 0.000 0.465 142 S N -0.241 115.490 115.700 0.052 0.000 2.535 142 S HA -0.016 4.454 4.470 0.000 0.000 0.214 142 S C -0.126 174.535 174.600 0.103 0.000 0.980 142 S CA -0.039 58.198 58.200 0.062 0.000 0.907 142 S CB 0.298 63.514 63.200 0.028 0.000 0.790 142 S HN 0.187 nan 8.310 nan 0.000 0.510 143 D N 1.023 121.525 120.400 0.170 0.000 2.462 143 D HA 0.347 4.987 4.640 0.000 0.000 0.245 143 D C -2.381 174.087 176.300 0.279 0.000 1.122 143 D CA -2.264 51.867 54.000 0.219 0.000 0.864 143 D CB 1.697 42.687 40.800 0.318 0.000 1.098 143 D HN -0.114 nan 8.370 nan 0.000 0.541 144 P HA 0.047 nan 4.420 nan 0.000 0.230 144 P C 0.735 178.081 177.300 0.077 0.000 1.158 144 P CA 0.630 63.819 63.100 0.148 0.000 0.769 144 P CB 0.188 31.941 31.700 0.089 0.000 0.807 145 M N -1.671 117.960 119.600 0.051 0.000 2.576 145 M HA 0.185 4.665 4.480 0.000 0.000 0.322 145 M C 0.797 176.964 176.300 -0.222 0.000 1.184 145 M CA -0.317 54.873 55.300 -0.184 0.000 0.967 145 M CB -0.743 31.801 32.600 -0.093 0.000 1.372 145 M HN 0.081 nan 8.290 nan 0.000 0.509 146 Y N -0.013 120.243 120.300 -0.074 0.000 2.333 146 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 146 Y C 2.322 178.064 175.900 -0.263 0.000 1.144 146 Y CA 1.734 59.798 58.100 -0.060 0.000 1.228 146 Y CB -1.381 36.693 38.460 -0.644 0.000 0.985 146 Y HN 0.478 nan 8.280 nan 0.000 0.542 147 H N 0.350 118.924 119.070 -0.827 0.000 2.521 147 H HA -0.006 4.550 4.556 0.000 0.000 0.286 147 H C 1.668 176.811 175.328 -0.310 0.000 1.034 147 H CA 1.060 56.745 56.048 -0.605 0.000 1.278 147 H CB -0.757 28.588 29.762 -0.695 0.000 1.386 147 H HN 0.530 nan 8.280 nan 0.000 0.567 148 S N -0.022 115.198 115.700 -0.800 0.000 2.603 148 S HA -0.015 4.455 4.470 0.000 0.000 0.229 148 S C 0.993 175.241 174.600 -0.587 0.000 0.972 148 S CA 0.067 57.883 58.200 -0.640 0.000 0.935 148 S CB -0.638 62.073 63.200 -0.814 0.000 0.769 148 S HN 0.289 nan 8.310 nan 0.000 0.536 149 F N 0.886 120.761 119.950 -0.125 0.000 2.706 149 F HA 0.535 5.062 4.527 -0.000 0.000 0.313 149 F C 0.383 176.218 175.800 0.059 0.000 1.096 149 F CA -0.847 57.126 58.000 -0.045 0.000 1.219 149 F CB 0.299 39.196 39.000 -0.171 0.000 1.051 149 F HN 0.111 nan 8.300 nan 0.000 0.568 150 I N 0.682 121.333 120.570 0.134 0.000 2.353 150 I HA 0.178 4.348 4.170 0.000 0.000 0.293 150 I C -0.312 175.891 176.117 0.143 0.000 0.992 150 I CA -0.672 60.692 61.300 0.107 0.000 1.268 150 I CB 0.744 38.665 38.000 -0.132 0.000 1.387 150 I HN -0.147 nan 8.210 nan 0.000 0.478 151 D N 7.737 128.299 120.400 0.269 0.000 2.344 151 D HA 0.302 4.942 4.640 0.000 0.000 0.244 151 D C -1.882 174.540 176.300 0.204 0.000 1.134 151 D CA -0.869 53.286 54.000 0.259 0.000 0.930 151 D CB 0.501 41.562 40.800 0.434 0.000 1.175 151 D HN 0.281 nan 8.370 nan 0.000 0.437 152 P HA 0.212 nan 4.420 nan 0.000 0.297 152 P C -0.224 177.146 177.300 0.117 0.000 1.303 152 P CA -0.568 62.554 63.100 0.036 0.000 0.753 152 P CB 0.589 32.241 31.700 -0.080 0.000 1.281 153 I N 0.049 120.651 120.570 0.052 0.000 2.517 153 I HA 0.140 4.310 4.170 0.000 0.000 0.285 153 I C 0.606 176.785 176.117 0.103 0.000 1.106 153 I CA -0.187 61.174 61.300 0.101 0.000 1.402 153 I CB -1.824 36.193 38.000 0.029 0.000 1.399 153 I HN 0.179 nan 8.210 nan 0.000 0.535 154 F N 6.302 126.316 119.950 0.107 0.000 2.432 154 F HA 0.469 4.996 4.527 0.001 0.000 0.329 154 F C -1.161 174.700 175.800 0.102 0.000 1.076 154 F CA -1.734 56.332 58.000 0.110 0.000 1.018 154 F CB 0.493 39.578 39.000 0.142 0.000 1.201 154 F HN 0.347 nan 8.300 nan 0.000 0.489 155 P HA -0.046 nan 4.420 nan 0.000 0.271 155 P C -0.863 176.552 177.300 0.192 0.000 1.228 155 P CA 0.067 63.271 63.100 0.173 0.000 0.797 155 P CB 0.485 32.282 31.700 0.161 0.000 0.914 156 E N 0.000 120.280 120.200 0.133 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.470 56.400 0.116 0.000 0.976 156 E CB 0.000 29.754 29.700 0.090 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440