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 3n5c_1_A DATA FIRST_RESID 14 DATA SEQUENCE MRILMLGLDA AGKTTILYKL KLGQSVXXXX XXXXXXXXXX YKNVKFNVWD DATA SEQUENCE VGGQDKIRPL WRHYYTGTQG LIFVVDCADR DRIDEARQEL HRIINDREMR DATA SEQUENCE DAIILIFANK QDLPDAMKPH EIQEKLGLTR IRDRNWYVQP SCATSGDGLY DATA SEQUENCE EGLTWLTSNY K 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.086 176.300 -0.356 0.000 1.140 14 M CA 0.000 54.998 55.300 -0.503 0.000 0.988 14 M CB 0.000 32.181 32.600 -0.699 0.000 1.302 15 R N 4.801 125.118 120.500 -0.305 0.000 2.205 15 R HA 0.633 4.979 4.340 0.011 0.000 0.342 15 R C -1.069 175.125 176.300 -0.177 0.000 1.058 15 R CA -0.135 55.852 56.100 -0.187 0.000 0.904 15 R CB 0.516 30.761 30.300 -0.092 0.000 1.089 15 R HN 0.542 nan 8.270 nan 0.000 0.471 16 I N 4.010 124.474 120.570 -0.177 0.000 2.404 16 I HA 0.236 4.412 4.170 0.011 0.000 0.293 16 I C -0.662 175.469 176.117 0.022 0.000 0.992 16 I CA -1.164 60.088 61.300 -0.081 0.000 1.149 16 I CB 1.730 39.676 38.000 -0.090 0.000 1.315 16 I HN 0.263 nan 8.210 nan 0.000 0.446 17 L N 7.495 128.710 121.223 -0.014 0.000 2.282 17 L HA 0.514 4.860 4.340 0.011 0.000 0.288 17 L C -0.537 176.264 176.870 -0.115 0.000 1.033 17 L CA -0.161 54.612 54.840 -0.112 0.000 0.807 17 L CB 1.271 43.229 42.059 -0.169 0.000 1.209 17 L HN 0.626 nan 8.230 nan 0.000 0.423 18 M N 6.507 126.000 119.600 -0.177 0.000 2.101 18 M HA 0.514 5.001 4.480 0.011 0.000 0.340 18 M C -1.815 174.276 176.300 -0.347 0.000 1.057 18 M CA -0.335 54.849 55.300 -0.192 0.000 0.984 18 M CB 0.636 33.132 32.600 -0.173 0.000 1.560 18 M HN 0.594 nan 8.290 nan 0.000 0.435 19 L N 3.690 124.708 121.223 -0.342 0.000 2.309 19 L HA 1.049 5.396 4.340 0.011 0.000 0.261 19 L C 0.026 176.513 176.870 -0.639 0.000 1.021 19 L CA -0.984 53.595 54.840 -0.436 0.000 0.823 19 L CB 2.468 44.350 42.059 -0.294 0.000 1.366 19 L HN 0.870 nan 8.230 nan 0.000 0.423 20 G N 0.284 108.715 108.800 -0.616 0.000 2.325 20 G HA2 0.318 4.284 3.960 0.011 0.000 0.297 20 G HA3 0.318 4.284 3.960 0.011 0.000 0.297 20 G C -1.556 173.152 174.900 -0.321 0.000 1.448 20 G CA -0.995 43.643 45.100 -0.769 0.000 0.838 20 G HN 0.388 nan 8.290 nan 0.000 0.579 21 L N 1.182 122.280 121.223 -0.208 0.000 2.476 21 L HA 0.230 4.577 4.340 0.011 0.000 0.264 21 L C 0.876 177.708 176.870 -0.064 0.000 1.224 21 L CA -0.703 54.102 54.840 -0.057 0.000 0.821 21 L CB 0.321 42.374 42.059 -0.009 0.000 1.101 21 L HN 0.772 nan 8.230 nan 0.000 0.488 22 D N 1.487 121.876 120.400 -0.018 0.000 2.443 22 D HA 0.094 4.740 4.640 0.011 0.000 0.239 22 D C 0.680 176.961 176.300 -0.031 0.000 1.136 22 D CA 0.451 54.440 54.000 -0.018 0.000 0.879 22 D CB 1.132 41.937 40.800 0.008 0.000 1.195 22 D HN 0.792 nan 8.370 nan 0.000 0.443 23 A N 1.081 123.877 122.820 -0.040 0.000 3.021 23 A HA -0.194 4.132 4.320 0.011 0.000 0.257 23 A C 1.658 179.203 177.584 -0.065 0.000 1.277 23 A CA 1.346 53.356 52.037 -0.044 0.000 1.012 23 A CB -2.059 16.925 19.000 -0.027 0.000 1.147 23 A HN 1.198 nan 8.150 nan 0.000 0.861 24 A N -1.314 121.452 122.820 -0.090 0.000 1.969 24 A HA 0.435 4.762 4.320 0.011 0.000 0.218 24 A C 2.570 180.078 177.584 -0.127 0.000 1.169 24 A CA 2.230 54.200 52.037 -0.111 0.000 0.635 24 A CB -0.507 18.397 19.000 -0.160 0.000 0.810 24 A HN 2.741 nan 8.150 nan 0.000 0.445 25 G N -1.511 107.204 108.800 -0.142 0.000 2.151 25 G HA2 -0.151 3.816 3.960 0.011 0.000 0.140 25 G HA3 -0.151 3.816 3.960 0.011 0.000 0.140 25 G C 0.725 175.489 174.900 -0.225 0.000 1.020 25 G CA 0.470 45.463 45.100 -0.179 0.000 0.688 25 G HN 0.411 nan 8.290 nan 0.000 0.500 26 K N -0.025 120.256 120.400 -0.198 0.000 2.009 26 K HA -0.080 4.247 4.320 0.011 0.000 0.210 26 K C 2.574 179.039 176.600 -0.226 0.000 1.049 26 K CA 1.985 58.142 56.287 -0.216 0.000 0.929 26 K CB -0.342 32.044 32.500 -0.189 0.000 0.714 26 K HN 0.303 nan 8.250 nan 0.000 0.440 27 T N 0.887 115.343 114.554 -0.162 0.000 2.684 27 T HA -0.145 4.211 4.350 0.011 0.000 0.267 27 T C 1.974 176.522 174.700 -0.253 0.000 1.036 27 T CA 1.965 64.001 62.100 -0.107 0.000 1.148 27 T CB -0.493 68.377 68.868 0.003 0.000 0.863 27 T HN 0.310 nan 8.240 nan 0.000 0.436 28 T N 2.142 116.452 114.554 -0.406 0.000 2.720 28 T HA -0.002 4.355 4.350 0.011 0.000 0.268 28 T C 1.999 176.244 174.700 -0.760 0.000 1.037 28 T CA 1.005 62.601 62.100 -0.840 0.000 1.144 28 T CB -0.457 68.106 68.868 -0.509 0.000 0.864 28 T HN 0.321 nan 8.240 nan 0.000 0.444 29 I N 0.648 120.913 120.570 -0.508 0.000 2.179 29 I HA -0.143 4.034 4.170 0.011 0.000 0.242 29 I C 2.271 178.131 176.117 -0.428 0.000 1.088 29 I CA 1.205 62.213 61.300 -0.486 0.000 1.357 29 I CB -0.399 37.296 38.000 -0.509 0.000 1.051 29 I HN 0.186 nan 8.210 nan 0.000 0.409 30 L N -0.112 120.882 121.223 -0.381 0.000 2.046 30 L HA -0.242 4.105 4.340 0.011 0.000 0.208 30 L C 2.716 179.501 176.870 -0.142 0.000 1.077 30 L CA 1.746 56.402 54.840 -0.306 0.000 0.747 30 L CB -0.897 40.994 42.059 -0.281 0.000 0.896 30 L HN 0.388 nan 8.230 nan 0.000 0.432 31 Y N -0.861 119.357 120.300 -0.137 0.000 2.314 31 Y HA -0.099 4.459 4.550 0.013 0.000 0.293 31 Y C 2.479 178.339 175.900 -0.067 0.000 1.129 31 Y CA 0.747 58.797 58.100 -0.084 0.000 1.201 31 Y CB -0.334 38.089 38.460 -0.063 0.000 0.999 31 Y HN -0.126 nan 8.280 nan 0.000 0.541 32 K N 1.363 121.670 120.400 -0.156 0.000 2.097 32 K HA -0.016 4.311 4.320 0.011 0.000 0.205 32 K C 1.840 178.425 176.600 -0.025 0.000 1.050 32 K CA 1.367 57.603 56.287 -0.084 0.000 0.938 32 K CB -0.517 31.856 32.500 -0.211 0.000 0.718 32 K HN 0.493 nan 8.250 nan 0.000 0.442 33 L N 0.597 121.744 121.223 -0.127 0.000 2.083 33 L HA -0.189 4.157 4.340 0.011 0.000 0.209 33 L C 2.519 179.438 176.870 0.083 0.000 1.083 33 L CA 1.492 56.252 54.840 -0.132 0.000 0.752 33 L CB -0.402 41.472 42.059 -0.308 0.000 0.899 33 L HN 0.238 nan 8.230 nan 0.000 0.433 34 K N 0.652 121.091 120.400 0.065 0.000 2.057 34 K HA -0.183 4.143 4.320 0.011 0.000 0.207 34 K C 2.160 178.837 176.600 0.128 0.000 1.049 34 K CA 1.304 57.657 56.287 0.110 0.000 0.931 34 K CB -0.089 32.466 32.500 0.092 0.000 0.714 34 K HN 0.216 nan 8.250 nan 0.000 0.440 35 L N 0.372 121.670 121.223 0.125 0.000 2.131 35 L HA -0.097 4.250 4.340 0.011 0.000 0.210 35 L C 2.397 179.336 176.870 0.115 0.000 1.092 35 L CA 1.275 56.182 54.840 0.112 0.000 0.759 35 L CB -0.441 41.686 42.059 0.114 0.000 0.903 35 L HN 0.425 nan 8.230 nan 0.000 0.435 36 G N -1.470 107.435 108.800 0.175 0.000 2.509 36 G HA2 -0.119 3.848 3.960 0.011 0.000 0.218 36 G HA3 -0.119 3.848 3.960 0.011 0.000 0.218 36 G C 0.785 175.728 174.900 0.072 0.000 1.124 36 G CA -0.068 45.126 45.100 0.156 0.000 0.776 36 G HN 0.186 nan 8.290 nan 0.000 0.547 37 Q N 1.344 121.226 119.800 0.137 0.000 2.304 37 Q HA 0.233 4.580 4.340 0.011 0.000 0.260 37 Q C 0.552 176.588 176.000 0.060 0.000 0.965 37 Q CA -0.136 55.731 55.803 0.106 0.000 0.898 37 Q CB 1.362 30.188 28.738 0.146 0.000 1.196 37 Q HN 0.378 nan 8.270 nan 0.000 0.402 38 S N 0.731 116.452 115.700 0.035 0.000 2.568 38 S HA 0.290 4.767 4.470 0.011 0.000 0.282 38 S C 0.752 175.371 174.600 0.030 0.000 1.338 38 S CA -0.779 57.435 58.200 0.023 0.000 1.045 38 S CB 0.546 63.752 63.200 0.010 0.000 0.873 38 S HN 0.433 nan 8.310 nan 0.000 0.516 55 K N 0.742 121.206 120.400 0.107 0.000 2.147 55 K HA -0.114 4.213 4.320 0.011 0.000 0.205 55 K C 0.624 177.247 176.600 0.039 0.000 1.049 55 K CA 1.818 58.148 56.287 0.071 0.000 0.936 55 K CB 0.134 32.658 32.500 0.041 0.000 0.722 55 K HN 0.245 nan 8.250 nan 0.000 0.446 56 N N 0.117 118.829 118.700 0.020 0.000 2.336 56 N HA 0.031 4.778 4.740 0.011 0.000 0.189 56 N C -0.697 174.782 175.510 -0.052 0.000 1.113 56 N CA 0.053 53.100 53.050 -0.004 0.000 0.858 56 N CB 0.605 39.096 38.487 0.008 0.000 0.970 56 N HN -0.115 nan 8.380 nan 0.000 0.471 57 V N 1.351 121.216 119.914 -0.082 0.000 2.583 57 V HA 0.135 4.262 4.120 0.011 0.000 0.287 57 V C 0.421 176.331 176.094 -0.308 0.000 1.051 57 V CA -0.211 61.935 62.300 -0.257 0.000 1.010 57 V CB 1.003 32.612 31.823 -0.357 0.000 0.988 57 V HN 0.034 nan 8.190 nan 0.000 0.478 58 K N 4.293 124.488 120.400 -0.343 0.000 2.270 58 K HA 0.625 4.952 4.320 0.011 0.000 0.255 58 K C -1.476 174.953 176.600 -0.285 0.000 0.936 58 K CA -0.382 55.774 56.287 -0.219 0.000 0.809 58 K CB 1.835 34.276 32.500 -0.098 0.000 1.131 58 K HN 0.405 nan 8.250 nan 0.000 0.427 59 F N 1.295 121.234 119.950 -0.018 0.000 2.520 59 F HA 0.402 4.933 4.527 0.006 0.000 0.322 59 F C 0.105 175.886 175.800 -0.031 0.000 1.103 59 F CA -0.918 57.059 58.000 -0.038 0.000 0.926 59 F CB 1.693 40.670 39.000 -0.039 0.000 1.154 59 F HN 0.370 nan 8.300 nan 0.000 0.453 60 N N 1.081 119.870 118.700 0.149 0.000 2.319 60 N HA 0.706 5.453 4.740 0.011 0.000 0.305 60 N C -1.578 173.899 175.510 -0.055 0.000 1.103 60 N CA -0.563 52.529 53.050 0.068 0.000 0.815 60 N CB 2.610 41.137 38.487 0.066 0.000 1.288 60 N HN 0.437 nan 8.380 nan 0.000 0.493 61 V N 2.031 121.932 119.914 -0.022 0.000 2.851 61 V HA 0.852 4.978 4.120 0.011 0.000 0.307 61 V C -2.025 174.109 176.094 0.067 0.000 1.129 61 V CA -0.454 61.771 62.300 -0.125 0.000 0.932 61 V CB 1.227 32.983 31.823 -0.112 0.000 1.024 61 V HN 0.853 nan 8.190 nan 0.000 0.426 62 W N 3.716 124.958 121.300 -0.097 0.000 3.066 62 W HA 0.731 5.396 4.660 0.009 0.000 0.330 62 W C -1.553 174.910 176.519 -0.092 0.000 1.253 62 W CA -0.826 56.462 57.345 -0.095 0.000 1.187 62 W CB 0.552 29.942 29.460 -0.116 0.000 1.434 62 W HN 0.454 nan 8.180 nan 0.000 0.572 63 D N 1.776 122.329 120.400 0.255 0.000 2.302 63 D HA 0.384 5.031 4.640 0.011 0.000 0.248 63 D C 0.275 176.735 176.300 0.268 0.000 1.094 63 D CA -0.018 54.070 54.000 0.148 0.000 0.897 63 D CB 1.807 42.672 40.800 0.107 0.000 1.200 63 D HN 0.509 nan 8.370 nan 0.000 0.429 64 V N -1.574 118.442 119.914 0.171 0.000 3.204 64 V HA 0.963 5.090 4.120 0.011 0.000 0.316 64 V C 0.635 176.831 176.094 0.170 0.000 1.160 64 V CA 0.105 62.544 62.300 0.233 0.000 1.044 64 V CB 1.020 32.995 31.823 0.252 0.000 1.136 64 V HN 0.838 nan 8.190 nan 0.000 0.455 65 G N 0.558 109.468 108.800 0.183 0.000 2.568 65 G HA2 0.090 4.057 3.960 0.011 0.000 0.222 65 G HA3 0.090 4.057 3.960 0.011 0.000 0.222 65 G C 0.759 175.728 174.900 0.116 0.000 1.321 65 G CA 0.032 45.214 45.100 0.137 0.000 0.893 65 G HN 2.055 nan 8.290 nan 0.000 0.569 66 G N -1.030 107.822 108.800 0.086 0.000 2.485 66 G HA2 0.007 3.974 3.960 0.011 0.000 0.221 66 G HA3 0.007 3.974 3.960 0.011 0.000 0.221 66 G C 1.289 176.230 174.900 0.069 0.000 1.115 66 G CA 1.855 46.997 45.100 0.069 0.000 0.751 66 G HN 0.685 nan 8.290 nan 0.000 0.567 67 Q N 0.669 120.514 119.800 0.074 0.000 2.222 67 Q HA 0.090 4.437 4.340 0.011 0.000 0.206 67 Q C -0.120 175.937 176.000 0.095 0.000 0.877 67 Q CA -0.237 55.608 55.803 0.071 0.000 0.958 67 Q CB 0.388 29.158 28.738 0.054 0.000 1.075 67 Q HN 0.431 nan 8.270 nan 0.000 0.483 68 D N 1.207 121.682 120.400 0.126 0.000 2.425 68 D HA -0.006 4.641 4.640 0.011 0.000 0.247 68 D C 0.605 176.979 176.300 0.123 0.000 1.147 68 D CA 0.196 54.298 54.000 0.170 0.000 0.879 68 D CB 1.007 41.946 40.800 0.233 0.000 1.179 68 D HN -0.027 nan 8.370 nan 0.000 0.456 69 K N 2.887 123.349 120.400 0.104 0.000 2.362 69 K HA -0.031 4.296 4.320 0.011 0.000 0.200 69 K C 1.387 178.028 176.600 0.068 0.000 1.046 69 K CA 0.762 57.087 56.287 0.064 0.000 0.952 69 K CB 0.522 33.036 32.500 0.024 0.000 0.753 69 K HN 0.495 nan 8.250 nan 0.000 0.466 70 I N -0.411 120.187 120.570 0.045 0.000 3.718 70 I HA -0.011 4.166 4.170 0.011 0.000 0.297 70 I C 0.376 176.578 176.117 0.142 0.000 1.220 70 I CA -0.278 61.060 61.300 0.062 0.000 1.381 70 I CB 0.449 38.257 38.000 -0.321 0.000 1.238 70 I HN -0.094 nan 8.210 nan 0.000 0.448 71 R N 2.383 122.926 120.500 0.072 0.000 2.643 71 R HA 0.132 4.478 4.340 0.011 0.000 0.270 71 R C -1.650 174.683 176.300 0.056 0.000 1.061 71 R CA -1.086 55.062 56.100 0.081 0.000 1.107 71 R CB -0.303 30.073 30.300 0.126 0.000 0.999 71 R HN 0.062 nan 8.270 nan 0.000 0.460 72 P HA 0.128 nan 4.420 nan 0.000 0.264 72 P C 0.807 178.073 177.300 -0.057 0.000 1.259 72 P CA 0.170 63.272 63.100 0.003 0.000 0.841 72 P CB 0.413 32.112 31.700 -0.002 0.000 1.232 73 L N -1.975 119.150 121.223 -0.163 0.000 2.201 73 L HA 0.019 4.366 4.340 0.011 0.000 0.212 73 L C 1.315 177.939 176.870 -0.411 0.000 1.105 73 L CA 1.299 55.897 54.840 -0.403 0.000 0.775 73 L CB -0.489 41.134 42.059 -0.727 0.000 0.913 73 L HN 0.041 nan 8.230 nan 0.000 0.440 74 W N -1.106 120.153 121.300 -0.068 0.000 2.992 74 W HA 0.530 5.198 4.660 0.013 0.000 0.342 74 W C -0.092 176.362 176.519 -0.108 0.000 1.176 74 W CA -1.048 56.247 57.345 -0.084 0.000 1.118 74 W CB 1.250 30.639 29.460 -0.119 0.000 1.457 74 W HN -0.275 nan 8.180 nan 0.000 0.573 75 R N 0.046 120.649 120.500 0.172 0.000 2.720 75 R HA 0.438 4.785 4.340 0.011 0.000 0.272 75 R C -0.473 175.779 176.300 -0.081 0.000 0.991 75 R CA -0.952 55.195 56.100 0.079 0.000 1.010 75 R CB 1.523 31.926 30.300 0.172 0.000 1.141 75 R HN 0.380 nan 8.270 nan 0.000 0.494 76 H N -0.137 118.915 119.070 -0.030 0.000 2.534 76 H HA 0.159 4.722 4.556 0.011 0.000 0.364 76 H C -0.776 174.401 175.328 -0.251 0.000 1.328 76 H CA 0.060 55.914 56.048 -0.323 0.000 1.415 76 H CB 0.488 29.902 29.762 -0.581 0.000 1.573 76 H HN 0.481 nan 8.280 nan 0.000 0.601 77 Y N -1.193 118.951 120.300 -0.260 0.000 2.393 77 Y HA 0.339 4.896 4.550 0.011 0.000 0.341 77 Y C -1.006 174.764 175.900 -0.217 0.000 0.988 77 Y CA -1.200 56.802 58.100 -0.164 0.000 1.078 77 Y CB 0.517 38.954 38.460 -0.039 0.000 1.203 77 Y HN 0.595 nan 8.280 nan 0.000 0.453 78 Y N 0.860 121.330 120.300 0.283 0.000 2.531 78 Y HA 0.204 4.760 4.550 0.011 0.000 0.249 78 Y C 0.504 176.511 175.900 0.179 0.000 1.168 78 Y CA -0.717 57.504 58.100 0.202 0.000 1.226 78 Y CB 0.322 38.886 38.460 0.173 0.000 1.177 78 Y HN 0.640 nan 8.280 nan 0.000 0.527 79 T N 0.679 115.435 114.554 0.336 0.000 2.891 79 T HA 0.204 4.561 4.350 0.011 0.000 0.296 79 T C 1.443 176.258 174.700 0.192 0.000 1.025 79 T CA 1.385 63.637 62.100 0.254 0.000 1.149 79 T CB 0.278 69.303 68.868 0.262 0.000 1.007 79 T HN 0.768 nan 8.240 nan 0.000 0.528 80 G N 2.983 111.868 108.800 0.142 0.000 2.225 80 G HA2 -0.300 3.667 3.960 0.011 0.000 0.254 80 G HA3 -0.300 3.667 3.960 0.011 0.000 0.254 80 G C 0.368 175.311 174.900 0.072 0.000 0.988 80 G CA 0.101 45.260 45.100 0.098 0.000 0.625 80 G HN 0.905 nan 8.290 nan 0.000 0.527 81 T N 1.144 115.754 114.554 0.094 0.000 2.867 81 T HA 0.358 4.715 4.350 0.011 0.000 0.297 81 T C 1.373 176.086 174.700 0.023 0.000 0.989 81 T CA 0.980 63.113 62.100 0.056 0.000 1.159 81 T CB 1.231 70.160 68.868 0.102 0.000 0.928 81 T HN 0.514 nan 8.240 nan 0.000 0.538 82 Q N 1.463 121.239 119.800 -0.040 0.000 2.402 82 Q HA 0.258 4.605 4.340 0.011 0.000 0.231 82 Q C 1.092 177.055 176.000 -0.061 0.000 0.888 82 Q CA -0.157 55.607 55.803 -0.064 0.000 0.938 82 Q CB 0.832 29.446 28.738 -0.207 0.000 1.086 82 Q HN 0.765 nan 8.270 nan 0.000 0.543 83 G N 0.742 109.498 108.800 -0.073 0.000 2.682 83 G HA2 0.541 4.508 3.960 0.011 0.000 0.300 83 G HA3 0.541 4.508 3.960 0.011 0.000 0.300 83 G C -2.136 172.766 174.900 0.003 0.000 1.391 83 G CA -0.484 44.599 45.100 -0.027 0.000 0.990 83 G HN 0.000 nan 8.290 nan 0.000 0.501 84 L N 1.930 123.178 121.223 0.041 0.000 2.341 84 L HA 0.755 5.101 4.340 0.011 0.000 0.278 84 L C -0.849 176.059 176.870 0.064 0.000 1.005 84 L CA -0.853 54.009 54.840 0.036 0.000 0.818 84 L CB 1.458 43.533 42.059 0.027 0.000 1.259 84 L HN 0.439 nan 8.230 nan 0.000 0.418 85 I N 5.407 126.006 120.570 0.048 0.000 2.355 85 I HA 0.290 4.467 4.170 0.011 0.000 0.288 85 I C -1.184 174.963 176.117 0.051 0.000 0.999 85 I CA -0.330 60.995 61.300 0.041 0.000 1.163 85 I CB 1.245 39.282 38.000 0.062 0.000 1.316 85 I HN 0.544 nan 8.210 nan 0.000 0.454 86 F N 7.586 127.496 119.950 -0.067 0.000 2.361 86 F HA 0.482 5.017 4.527 0.013 0.000 0.364 86 F C -0.339 175.446 175.800 -0.025 0.000 1.117 86 F CA -0.557 57.401 58.000 -0.071 0.000 1.071 86 F CB 1.042 39.980 39.000 -0.104 0.000 1.188 86 F HN 0.035 nan 8.300 nan 0.000 0.464 87 V N 6.930 126.631 119.914 -0.356 0.000 2.407 87 V HA 0.475 4.601 4.120 0.011 0.000 0.278 87 V C -0.453 175.512 176.094 -0.215 0.000 1.037 87 V CA -0.708 61.502 62.300 -0.150 0.000 0.900 87 V CB 1.281 33.015 31.823 -0.148 0.000 0.983 87 V HN 0.586 nan 8.190 nan 0.000 0.459 88 V N 0.990 120.884 119.914 -0.033 0.000 2.540 88 V HA 0.620 4.747 4.120 0.011 0.000 0.302 88 V C -0.463 175.620 176.094 -0.018 0.000 1.035 88 V CA -0.775 61.525 62.300 -0.001 0.000 0.873 88 V CB 1.902 33.782 31.823 0.094 0.000 0.992 88 V HN 0.766 nan 8.190 nan 0.000 0.428 89 D N 3.441 123.824 120.400 -0.028 0.000 2.336 89 D HA 0.222 4.869 4.640 0.011 0.000 0.249 89 D C 0.833 177.125 176.300 -0.013 0.000 1.213 89 D CA -0.058 53.923 54.000 -0.030 0.000 0.870 89 D CB 1.248 42.029 40.800 -0.033 0.000 1.076 89 D HN 0.732 nan 8.370 nan 0.000 0.483 90 C N 3.384 122.675 119.300 -0.015 0.000 2.522 90 C HA 0.182 4.649 4.460 0.011 0.000 0.271 90 C C 2.067 177.052 174.990 -0.008 0.000 1.425 90 C CA 0.552 59.565 59.018 -0.009 0.000 1.751 90 C CB -1.266 26.467 27.740 -0.011 0.000 1.775 90 C HN 0.737 nan 8.230 nan 0.000 0.557 91 A N -0.539 122.274 122.820 -0.012 0.000 2.308 91 A HA 0.090 4.417 4.320 0.011 0.000 0.217 91 A C 0.724 178.305 177.584 -0.006 0.000 1.216 91 A CA 0.490 52.521 52.037 -0.009 0.000 0.864 91 A CB -0.171 18.821 19.000 -0.013 0.000 0.902 91 A HN 0.432 nan 8.150 nan 0.000 0.499 92 D N 0.214 120.611 120.400 -0.005 0.000 2.639 92 D HA 0.250 4.897 4.640 0.011 0.000 0.233 92 D C 1.194 177.497 176.300 0.005 0.000 1.161 92 D CA -0.194 53.806 54.000 -0.001 0.000 1.003 92 D CB -0.033 40.765 40.800 -0.002 0.000 1.034 92 D HN 0.266 nan 8.370 nan 0.000 0.514 93 R N 0.479 120.981 120.500 0.004 0.000 2.120 93 R HA -0.087 4.260 4.340 0.011 0.000 0.234 93 R C 0.836 177.140 176.300 0.008 0.000 1.123 93 R CA 0.967 57.071 56.100 0.005 0.000 0.975 93 R CB 0.241 30.543 30.300 0.003 0.000 0.866 93 R HN 0.245 nan 8.270 nan 0.000 0.446 94 D N -0.042 120.362 120.400 0.008 0.000 2.263 94 D HA -0.106 4.541 4.640 0.011 0.000 0.208 94 D C 1.206 177.515 176.300 0.014 0.000 0.971 94 D CA 1.144 55.150 54.000 0.009 0.000 0.867 94 D CB 0.098 40.902 40.800 0.008 0.000 0.929 94 D HN 0.150 nan 8.370 nan 0.000 0.492 95 R N -0.467 120.044 120.500 0.018 0.000 2.508 95 R HA 0.210 4.557 4.340 0.011 0.000 0.300 95 R C 1.359 177.682 176.300 0.038 0.000 0.970 95 R CA -0.234 55.882 56.100 0.028 0.000 1.102 95 R CB 0.430 30.747 30.300 0.029 0.000 1.246 95 R HN 0.061 nan 8.270 nan 0.000 0.539 96 I N 1.868 122.456 120.570 0.030 0.000 2.286 96 I HA -0.242 3.935 4.170 0.011 0.000 0.248 96 I C 1.047 177.184 176.117 0.033 0.000 1.115 96 I CA 1.808 63.129 61.300 0.034 0.000 1.392 96 I CB 0.059 38.071 38.000 0.020 0.000 1.065 96 I HN 0.026 nan 8.210 nan 0.000 0.418 97 D N 0.036 120.451 120.400 0.024 0.000 2.117 97 D HA -0.229 4.418 4.640 0.011 0.000 0.197 97 D C 2.098 178.418 176.300 0.033 0.000 0.987 97 D CA 1.344 55.356 54.000 0.019 0.000 0.829 97 D CB -0.238 40.569 40.800 0.012 0.000 0.961 97 D HN 0.513 nan 8.370 nan 0.000 0.460 98 E N 0.315 120.542 120.200 0.045 0.000 2.077 98 E HA -0.167 4.190 4.350 0.011 0.000 0.193 98 E C 1.983 178.640 176.600 0.095 0.000 0.989 98 E CA 1.043 57.481 56.400 0.064 0.000 0.800 98 E CB -0.023 29.715 29.700 0.064 0.000 0.746 98 E HN 0.193 nan 8.360 nan 0.000 0.452 99 A N 1.649 124.539 122.820 0.117 0.000 1.902 99 A HA -0.229 4.098 4.320 0.011 0.000 0.217 99 A C 2.213 179.832 177.584 0.058 0.000 1.181 99 A CA 1.689 53.852 52.037 0.209 0.000 0.623 99 A CB -0.648 18.498 19.000 0.244 0.000 0.818 99 A HN 0.270 nan 8.150 nan 0.000 0.443 100 R N -0.333 120.174 120.500 0.013 0.000 2.083 100 R HA -0.213 4.134 4.340 0.011 0.000 0.237 100 R C 2.328 178.646 176.300 0.029 0.000 1.137 100 R CA 2.027 58.118 56.100 -0.015 0.000 0.951 100 R CB -0.390 29.920 30.300 0.017 0.000 0.851 100 R HN 0.703 nan 8.270 nan 0.000 0.434 101 Q N -0.293 119.531 119.800 0.039 0.000 2.084 101 Q HA -0.158 4.189 4.340 0.011 0.000 0.202 101 Q C 2.049 178.074 176.000 0.042 0.000 0.978 101 Q CA 1.279 57.111 55.803 0.049 0.000 0.844 101 Q CB 0.011 28.774 28.738 0.043 0.000 0.898 101 Q HN 0.369 nan 8.270 nan 0.000 0.426 102 E N 0.750 120.978 120.200 0.048 0.000 2.072 102 E HA -0.157 4.199 4.350 0.011 0.000 0.191 102 E C 2.055 178.614 176.600 -0.068 0.000 0.985 102 E CA 0.578 57.026 56.400 0.080 0.000 0.801 102 E CB -0.243 29.590 29.700 0.222 0.000 0.750 102 E HN 0.197 nan 8.360 nan 0.000 0.452 103 L N 1.448 122.445 121.223 -0.378 0.000 1.990 103 L HA -0.212 4.135 4.340 0.011 0.000 0.213 103 L C 2.252 178.821 176.870 -0.501 0.000 1.072 103 L CA 1.949 56.327 54.840 -0.770 0.000 0.755 103 L CB -0.712 40.637 42.059 -1.183 0.000 0.889 103 L HN 0.197 nan 8.230 nan 0.000 0.432 104 H N -0.773 118.153 119.070 -0.241 0.000 2.423 104 H HA -0.097 4.466 4.556 0.012 0.000 0.297 104 H C 2.385 177.648 175.328 -0.107 0.000 1.075 104 H CA 1.500 57.450 56.048 -0.164 0.000 1.342 104 H CB 0.014 29.694 29.762 -0.137 0.000 1.395 104 H HN 0.395 nan 8.280 nan 0.000 0.530 105 R N 0.733 121.245 120.500 0.021 0.000 2.066 105 R HA -0.087 4.259 4.340 0.011 0.000 0.232 105 R C 2.355 178.640 176.300 -0.025 0.000 1.131 105 R CA 1.055 57.171 56.100 0.026 0.000 0.955 105 R CB -0.124 30.216 30.300 0.065 0.000 0.851 105 R HN 0.171 nan 8.270 nan 0.000 0.432 106 I N 1.343 121.867 120.570 -0.076 0.000 2.179 106 I HA -0.295 3.882 4.170 0.011 0.000 0.242 106 I C 2.323 178.271 176.117 -0.281 0.000 1.088 106 I CA 1.403 62.577 61.300 -0.210 0.000 1.357 106 I CB -0.300 37.613 38.000 -0.145 0.000 1.051 106 I HN 0.319 nan 8.210 nan 0.000 0.409 107 I N -1.550 118.895 120.570 -0.208 0.000 2.756 107 I HA -0.152 4.025 4.170 0.011 0.000 0.262 107 I C 1.394 177.453 176.117 -0.096 0.000 1.225 107 I CA 1.593 62.795 61.300 -0.164 0.000 1.472 107 I CB -0.655 37.242 38.000 -0.172 0.000 1.094 107 I HN 0.196 nan 8.210 nan 0.000 0.454 108 N N 0.875 119.532 118.700 -0.071 0.000 2.412 108 N HA -0.013 4.734 4.740 0.011 0.000 0.184 108 N C 0.178 175.678 175.510 -0.016 0.000 1.101 108 N CA 0.010 53.047 53.050 -0.021 0.000 0.881 108 N CB 0.022 38.514 38.487 0.009 0.000 0.969 108 N HN 0.464 nan 8.380 nan 0.000 0.459 109 D N 0.448 120.811 120.400 -0.061 0.000 2.443 109 D HA -0.011 4.636 4.640 0.011 0.000 0.239 109 D C 1.335 177.651 176.300 0.027 0.000 1.136 109 D CA -0.042 53.955 54.000 -0.006 0.000 0.879 109 D CB 0.840 41.599 40.800 -0.069 0.000 1.195 109 D HN -0.043 nan 8.370 nan 0.000 0.443 110 R N 2.198 122.743 120.500 0.075 0.000 2.113 110 R HA -0.192 4.155 4.340 0.011 0.000 0.244 110 R C 1.033 177.383 176.300 0.083 0.000 1.142 110 R CA 1.398 57.543 56.100 0.075 0.000 0.953 110 R CB -0.015 30.336 30.300 0.085 0.000 0.860 110 R HN 0.612 nan 8.270 nan 0.000 0.438 111 E N -0.363 119.913 120.200 0.127 0.000 2.418 111 E HA -0.114 4.243 4.350 0.011 0.000 0.197 111 E C 1.436 178.100 176.600 0.107 0.000 1.026 111 E CA 0.622 57.110 56.400 0.146 0.000 0.862 111 E CB 0.163 30.004 29.700 0.236 0.000 0.799 111 E HN 0.384 nan 8.360 nan 0.000 0.518 112 M N -0.649 118.975 119.600 0.040 0.000 2.371 112 M HA 0.136 4.622 4.480 0.011 0.000 0.246 112 M C 1.452 177.750 176.300 -0.002 0.000 1.103 112 M CA 0.169 55.460 55.300 -0.016 0.000 1.010 112 M CB -0.027 32.481 32.600 -0.154 0.000 1.457 112 M HN -0.041 nan 8.290 nan 0.000 0.486 113 R N 0.530 121.042 120.500 0.020 0.000 2.241 113 R HA -0.120 4.227 4.340 0.011 0.000 0.224 113 R C 0.584 176.908 176.300 0.039 0.000 1.101 113 R CA 0.874 56.990 56.100 0.026 0.000 0.995 113 R CB 0.005 30.324 30.300 0.032 0.000 0.870 113 R HN 0.288 nan 8.270 nan 0.000 0.463 114 D N -0.244 120.183 120.400 0.045 0.000 2.407 114 D HA 0.120 4.767 4.640 0.011 0.000 0.208 114 D C -0.070 176.266 176.300 0.060 0.000 1.083 114 D CA 0.080 54.112 54.000 0.054 0.000 0.844 114 D CB 0.401 41.234 40.800 0.056 0.000 0.967 114 D HN 0.115 nan 8.370 nan 0.000 0.506 115 A N 1.019 123.869 122.820 0.050 0.000 2.520 115 A HA 0.197 4.523 4.320 0.011 0.000 0.245 115 A C 0.430 178.062 177.584 0.079 0.000 1.072 115 A CA -0.041 52.026 52.037 0.050 0.000 0.761 115 A CB -0.230 18.786 19.000 0.027 0.000 1.004 115 A HN 0.136 nan 8.150 nan 0.000 0.499 116 I N 2.317 122.943 120.570 0.093 0.000 2.529 116 I HA 0.143 4.320 4.170 0.011 0.000 0.284 116 I C -0.090 176.155 176.117 0.212 0.000 1.082 116 I CA 0.453 61.846 61.300 0.155 0.000 1.406 116 I CB 0.713 38.760 38.000 0.079 0.000 1.405 116 I HN 0.458 nan 8.210 nan 0.000 0.548 117 I N 7.072 127.836 120.570 0.322 0.000 2.355 117 I HA 0.286 4.462 4.170 0.011 0.000 0.288 117 I C -0.709 175.577 176.117 0.283 0.000 0.999 117 I CA -0.610 60.838 61.300 0.247 0.000 1.163 117 I CB 1.559 39.649 38.000 0.149 0.000 1.316 117 I HN 0.338 nan 8.210 nan 0.000 0.454 118 L N 8.332 129.665 121.223 0.183 0.000 2.296 118 L HA 0.578 4.924 4.340 0.011 0.000 0.286 118 L C -0.803 176.020 176.870 -0.078 0.000 1.023 118 L CA -0.196 54.658 54.840 0.023 0.000 0.812 118 L CB 0.904 42.963 42.059 0.001 0.000 1.223 118 L HN 0.333 nan 8.230 nan 0.000 0.421 119 I N 5.615 126.110 120.570 -0.125 0.000 2.321 119 I HA 0.227 4.404 4.170 0.011 0.000 0.291 119 I C -0.556 175.480 176.117 -0.135 0.000 0.998 119 I CA -0.228 61.030 61.300 -0.069 0.000 1.227 119 I CB 0.837 38.801 38.000 -0.059 0.000 1.368 119 I HN 0.453 nan 8.210 nan 0.000 0.466 120 F N 4.511 124.451 119.950 -0.016 0.000 2.421 120 F HA 0.376 4.910 4.527 0.011 0.000 0.358 120 F C 0.951 176.714 175.800 -0.062 0.000 1.115 120 F CA -0.734 57.234 58.000 -0.053 0.000 1.160 120 F CB 1.189 40.144 39.000 -0.076 0.000 1.123 120 F HN 0.547 nan 8.300 nan 0.000 0.508 121 A N 5.400 128.297 122.820 0.127 0.000 3.004 121 A HA 0.139 4.465 4.320 0.011 0.000 0.286 121 A C 0.557 178.162 177.584 0.034 0.000 1.632 121 A CA -0.392 51.669 52.037 0.041 0.000 1.339 121 A CB -0.820 18.168 19.000 -0.019 0.000 1.136 121 A HN 0.816 nan 8.150 nan 0.000 0.577 122 N N 1.286 119.996 118.700 0.017 0.000 2.467 122 N HA 0.130 4.877 4.740 0.011 0.000 0.262 122 N C -0.315 175.165 175.510 -0.050 0.000 1.234 122 N CA -0.167 52.856 53.050 -0.045 0.000 0.952 122 N CB 0.226 38.655 38.487 -0.097 0.000 1.158 122 N HN 0.528 nan 8.380 nan 0.000 0.463 123 K N 0.772 121.130 120.400 -0.069 0.000 3.167 123 K HA -0.146 4.180 4.320 0.011 0.000 0.272 123 K C 0.238 176.816 176.600 -0.037 0.000 1.137 123 K CA 0.142 56.396 56.287 -0.055 0.000 0.800 123 K CB -1.018 31.452 32.500 -0.050 0.000 1.253 123 K HN 0.648 nan 8.250 nan 0.000 0.497 124 Q N 0.789 120.569 119.800 -0.033 0.000 2.437 124 Q HA -0.136 4.211 4.340 0.011 0.000 0.210 124 Q C 1.634 177.623 176.000 -0.018 0.000 0.972 124 Q CA 1.773 57.564 55.803 -0.021 0.000 0.903 124 Q CB -0.046 28.683 28.738 -0.016 0.000 0.967 124 Q HN 0.662 nan 8.270 nan 0.000 0.486 125 D N -0.440 119.946 120.400 -0.024 0.000 2.269 125 D HA -0.116 4.531 4.640 0.011 0.000 0.208 125 D C 0.626 176.917 176.300 -0.015 0.000 0.963 125 D CA 0.130 54.119 54.000 -0.019 0.000 0.864 125 D CB -0.094 40.692 40.800 -0.024 0.000 0.936 125 D HN 0.195 nan 8.370 nan 0.000 0.505 126 L N 1.551 122.763 121.223 -0.018 0.000 2.426 126 L HA 0.240 4.586 4.340 0.011 0.000 0.271 126 L C -2.054 174.811 176.870 -0.010 0.000 1.169 126 L CA -1.839 52.993 54.840 -0.014 0.000 0.836 126 L CB 0.318 42.367 42.059 -0.017 0.000 1.112 126 L HN -0.204 nan 8.230 nan 0.000 0.465 127 P HA 0.032 nan 4.420 nan 0.000 0.268 127 P C -0.146 177.152 177.300 -0.004 0.000 1.204 127 P CA 0.077 63.174 63.100 -0.004 0.000 0.768 127 P CB 0.442 32.140 31.700 -0.003 0.000 0.842 128 D N 0.367 120.766 120.400 -0.002 0.000 3.012 128 D HA -0.192 4.455 4.640 0.011 0.000 0.222 128 D C -0.157 176.142 176.300 -0.002 0.000 1.167 128 D CA 0.874 54.873 54.000 -0.001 0.000 0.854 128 D CB -1.138 39.661 40.800 -0.000 0.000 1.107 128 D HN 0.550 nan 8.370 nan 0.000 0.421 129 A N 0.052 122.869 122.820 -0.004 0.000 2.483 129 A HA 0.438 4.765 4.320 0.011 0.000 0.238 129 A C 0.839 178.421 177.584 -0.003 0.000 1.070 129 A CA 0.101 52.135 52.037 -0.006 0.000 0.770 129 A CB 0.307 19.301 19.000 -0.010 0.000 1.008 129 A HN 0.364 nan 8.150 nan 0.000 0.497 130 M N 2.763 122.362 119.600 -0.003 0.000 2.238 130 M HA 0.104 4.591 4.480 0.011 0.000 0.350 130 M C 0.434 176.731 176.300 -0.005 0.000 1.321 130 M CA 0.325 55.625 55.300 -0.001 0.000 1.097 130 M CB 0.393 32.992 32.600 -0.001 0.000 1.713 130 M HN 0.541 nan 8.290 nan 0.000 0.455 131 K N 3.628 124.030 120.400 0.002 0.000 2.107 131 K HA 0.231 4.557 4.320 0.011 0.000 0.251 131 K C -1.803 174.779 176.600 -0.031 0.000 1.012 131 K CA -1.546 54.737 56.287 -0.006 0.000 0.920 131 K CB 0.018 32.532 32.500 0.022 0.000 1.033 131 K HN 0.260 nan 8.250 nan 0.000 0.478 132 P HA -0.147 nan 4.420 nan 0.000 0.216 132 P C 0.824 178.018 177.300 -0.177 0.000 1.150 132 P CA 1.560 64.556 63.100 -0.173 0.000 0.843 132 P CB 0.053 31.579 31.700 -0.290 0.000 0.787 133 H N -1.387 117.668 119.070 -0.025 0.000 2.389 133 H HA -0.107 4.456 4.556 0.012 0.000 0.299 133 H C 2.129 177.449 175.328 -0.014 0.000 1.081 133 H CA 1.377 57.419 56.048 -0.010 0.000 1.345 133 H CB -0.140 29.619 29.762 -0.004 0.000 1.393 133 H HN 0.246 nan 8.280 nan 0.000 0.520 134 E N 0.543 120.796 120.200 0.087 0.000 2.072 134 E HA -0.137 4.219 4.350 0.011 0.000 0.191 134 E C 1.763 178.366 176.600 0.004 0.000 0.985 134 E CA 0.837 57.261 56.400 0.039 0.000 0.801 134 E CB 0.108 29.824 29.700 0.026 0.000 0.750 134 E HN 0.287 nan 8.360 nan 0.000 0.452 135 I N 1.813 122.371 120.570 -0.019 0.000 2.163 135 I HA -0.314 3.862 4.170 0.011 0.000 0.243 135 I C 2.638 178.709 176.117 -0.076 0.000 1.085 135 I CA 1.621 62.894 61.300 -0.045 0.000 1.347 135 I CB -1.537 36.429 38.000 -0.055 0.000 1.044 135 I HN 0.428 nan 8.210 nan 0.000 0.408 136 Q N 0.989 120.744 119.800 -0.075 0.000 2.077 136 Q HA -0.288 4.059 4.340 0.011 0.000 0.206 136 Q C 2.215 178.164 176.000 -0.085 0.000 0.989 136 Q CA 2.444 58.185 55.803 -0.103 0.000 0.853 136 Q CB -0.188 28.565 28.738 0.025 0.000 0.907 136 Q HN 0.596 nan 8.270 nan 0.000 0.418 137 E N -0.278 119.907 120.200 -0.024 0.000 2.047 137 E HA -0.165 4.192 4.350 0.011 0.000 0.191 137 E C 1.912 178.490 176.600 -0.036 0.000 0.987 137 E CA 0.890 57.279 56.400 -0.020 0.000 0.799 137 E CB 0.147 29.851 29.700 0.005 0.000 0.752 137 E HN 0.241 nan 8.360 nan 0.000 0.449 138 K N 0.221 120.601 120.400 -0.033 0.000 2.211 138 K HA -0.061 4.265 4.320 0.011 0.000 0.203 138 K C 1.996 178.572 176.600 -0.040 0.000 1.050 138 K CA 0.621 56.891 56.287 -0.029 0.000 0.945 138 K CB 0.064 32.553 32.500 -0.017 0.000 0.732 138 K HN 0.310 nan 8.250 nan 0.000 0.451 139 L N -0.042 121.139 121.223 -0.070 0.000 2.607 139 L HA 0.124 4.471 4.340 0.011 0.000 0.228 139 L C 0.791 177.644 176.870 -0.029 0.000 1.123 139 L CA 0.112 54.901 54.840 -0.085 0.000 0.890 139 L CB -0.117 41.837 42.059 -0.175 0.000 1.103 139 L HN 0.274 nan 8.230 nan 0.000 0.468 140 G N 0.826 109.588 108.800 -0.062 0.000 2.273 140 G HA2 -0.291 3.676 3.960 0.011 0.000 0.280 140 G HA3 -0.291 3.676 3.960 0.011 0.000 0.280 140 G C 0.817 175.659 174.900 -0.096 0.000 1.047 140 G CA 0.368 45.428 45.100 -0.067 0.000 0.869 140 G HN 0.360 nan 8.290 nan 0.000 0.502 141 L N 0.034 121.083 121.223 -0.289 0.000 2.191 141 L HA -0.090 4.256 4.340 0.011 0.000 0.212 141 L C 3.191 179.805 176.870 -0.426 0.000 1.103 141 L CA 2.038 56.474 54.840 -0.674 0.000 0.769 141 L CB -0.929 40.307 42.059 -1.372 0.000 0.908 141 L HN 0.579 nan 8.230 nan 0.000 0.438 142 T N -1.543 112.945 114.554 -0.110 0.000 2.929 142 T HA -0.220 4.137 4.350 0.011 0.000 0.271 142 T C 1.798 176.547 174.700 0.082 0.000 1.085 142 T CA 1.044 63.206 62.100 0.103 0.000 1.125 142 T CB -0.429 68.496 68.868 0.096 0.000 0.874 142 T HN 0.520 nan 8.240 nan 0.000 0.494 143 R N 1.099 121.603 120.500 0.006 0.000 2.310 143 R HA 0.261 4.608 4.340 0.011 0.000 0.202 143 R C 0.384 176.712 176.300 0.046 0.000 0.933 143 R CA -0.009 56.096 56.100 0.008 0.000 1.054 143 R CB -0.538 29.727 30.300 -0.059 0.000 0.985 143 R HN 0.405 nan 8.270 nan 0.000 0.489 144 I N 4.273 124.882 120.570 0.064 0.000 2.294 144 I HA 0.130 4.307 4.170 0.011 0.000 0.295 144 I C 0.262 176.510 176.117 0.219 0.000 1.098 144 I CA -0.452 60.908 61.300 0.100 0.000 1.277 144 I CB 0.399 38.369 38.000 -0.050 0.000 1.434 144 I HN 0.172 nan 8.210 nan 0.000 0.498 145 R N 4.653 125.244 120.500 0.153 0.000 2.668 145 R HA 0.470 4.817 4.340 0.011 0.000 0.279 145 R C -0.657 175.715 176.300 0.121 0.000 0.976 145 R CA -0.733 55.452 56.100 0.141 0.000 0.978 145 R CB 1.139 31.496 30.300 0.095 0.000 1.133 145 R HN 0.486 nan 8.270 nan 0.000 0.484 146 D N 0.528 120.991 120.400 0.105 0.000 2.870 146 D HA -0.186 4.461 4.640 0.011 0.000 0.228 146 D C -0.906 175.453 176.300 0.098 0.000 1.147 146 D CA 1.195 55.245 54.000 0.082 0.000 0.757 146 D CB -0.914 39.922 40.800 0.061 0.000 1.091 146 D HN 0.794 nan 8.370 nan 0.000 0.429 147 R N -1.027 119.558 120.500 0.142 0.000 2.536 147 R HA 0.460 4.806 4.340 0.011 0.000 0.269 147 R C -1.107 175.329 176.300 0.227 0.000 1.113 147 R CA -0.956 55.246 56.100 0.170 0.000 0.948 147 R CB 0.772 31.174 30.300 0.169 0.000 1.237 147 R HN -0.269 nan 8.270 nan 0.000 0.441 148 N N 3.367 122.182 118.700 0.191 0.000 2.470 148 N HA 0.255 5.002 4.740 0.011 0.000 0.268 148 N C -0.662 175.095 175.510 0.411 0.000 1.136 148 N CA -0.002 53.176 53.050 0.215 0.000 0.961 148 N CB 0.600 39.200 38.487 0.189 0.000 1.067 148 N HN 0.592 nan 8.380 nan 0.000 0.468 149 W N 1.814 123.277 121.300 0.271 0.000 3.118 149 W HA 0.581 5.247 4.660 0.010 0.000 0.328 149 W C -1.956 174.483 176.519 -0.134 0.000 1.239 149 W CA -0.932 56.478 57.345 0.108 0.000 1.176 149 W CB 0.648 30.110 29.460 0.004 0.000 1.433 149 W HN 0.389 nan 8.180 nan 0.000 0.562 150 Y N 0.863 120.979 120.300 -0.305 0.000 2.519 150 Y HA 0.510 5.067 4.550 0.011 0.000 0.336 150 Y C -1.710 173.987 175.900 -0.340 0.000 1.089 150 Y CA -1.069 56.612 58.100 -0.699 0.000 1.025 150 Y CB 1.989 39.196 38.460 -2.088 0.000 1.318 150 Y HN 0.342 nan 8.280 nan 0.000 0.452 151 V N 5.500 124.997 119.914 -0.695 0.000 2.370 151 V HA 0.394 4.521 4.120 0.011 0.000 0.283 151 V C -0.768 174.883 176.094 -0.737 0.000 1.023 151 V CA -0.597 61.399 62.300 -0.507 0.000 0.857 151 V CB 1.273 32.926 31.823 -0.283 0.000 0.985 151 V HN 0.669 nan 8.190 nan 0.000 0.443 152 Q N 8.465 128.027 119.800 -0.395 0.000 2.333 152 Q HA 0.486 4.833 4.340 0.011 0.000 0.265 152 Q C -2.693 173.314 176.000 0.012 0.000 0.989 152 Q CA -2.005 53.693 55.803 -0.176 0.000 0.842 152 Q CB 2.271 31.006 28.738 -0.005 0.000 1.262 152 Q HN 0.433 nan 8.270 nan 0.000 0.451 153 P HA 0.146 nan 4.420 nan 0.000 0.275 153 P C -1.155 176.193 177.300 0.079 0.000 1.227 153 P CA -0.014 63.098 63.100 0.020 0.000 0.781 153 P CB 1.166 32.856 31.700 -0.015 0.000 0.906 154 S N 1.540 117.266 115.700 0.044 0.000 2.579 154 S HA 0.514 4.991 4.470 0.011 0.000 0.272 154 S C -1.234 173.321 174.600 -0.075 0.000 1.141 154 S CA -0.770 57.417 58.200 -0.021 0.000 0.843 154 S CB 1.355 64.479 63.200 -0.126 0.000 1.122 154 S HN 0.639 nan 8.310 nan 0.000 0.468 155 C N 2.141 121.379 119.300 -0.103 0.000 2.534 155 C HA 0.800 5.267 4.460 0.011 0.000 0.309 155 C C 1.472 176.369 174.990 -0.155 0.000 1.072 155 C CA 0.179 59.133 59.018 -0.107 0.000 1.441 155 C CB -0.391 27.311 27.740 -0.063 0.000 1.906 155 C HN 1.190 nan 8.230 nan 0.000 0.429 156 A N 3.532 126.222 122.820 -0.217 0.000 1.972 156 A HA -0.079 4.247 4.320 0.011 0.000 0.219 156 A C 2.199 179.649 177.584 -0.224 0.000 1.169 156 A CA 2.471 54.339 52.037 -0.283 0.000 0.635 156 A CB -0.727 18.067 19.000 -0.344 0.000 0.810 156 A HN 1.194 nan 8.150 nan 0.000 0.446 157 T N -1.790 112.670 114.554 -0.158 0.000 2.867 157 T HA -0.125 4.232 4.350 0.011 0.000 0.268 157 T C 1.868 176.530 174.700 -0.063 0.000 1.057 157 T CA 1.897 63.935 62.100 -0.103 0.000 1.136 157 T CB -0.552 68.276 68.868 -0.066 0.000 0.874 157 T HN 0.694 nan 8.240 nan 0.000 0.466 158 S N 0.023 115.686 115.700 -0.062 0.000 2.503 158 S HA 0.494 4.970 4.470 0.011 0.000 0.215 158 S C 1.964 176.547 174.600 -0.029 0.000 1.003 158 S CA 0.469 58.650 58.200 -0.032 0.000 0.910 158 S CB -0.201 62.986 63.200 -0.022 0.000 0.790 158 S HN 1.194 nan 8.310 nan 0.000 0.514 159 G N 1.464 110.225 108.800 -0.064 0.000 2.175 159 G HA2 -0.193 3.773 3.960 0.011 0.000 0.244 159 G HA3 -0.193 3.773 3.960 0.011 0.000 0.244 159 G C -0.520 174.368 174.900 -0.021 0.000 0.982 159 G CA 0.001 45.071 45.100 -0.050 0.000 0.641 159 G HN 0.555 nan 8.290 nan 0.000 0.527 160 D N 0.661 121.047 120.400 -0.023 0.000 2.450 160 D HA 0.414 5.061 4.640 0.011 0.000 0.247 160 D C 1.493 177.799 176.300 0.010 0.000 1.162 160 D CA 1.755 55.760 54.000 0.009 0.000 0.879 160 D CB 0.571 41.373 40.800 0.004 0.000 1.163 160 D HN 1.297 nan 8.370 nan 0.000 0.472 161 G N 1.825 110.670 108.800 0.076 0.000 2.234 161 G HA2 -0.333 3.634 3.960 0.011 0.000 0.260 161 G HA3 -0.333 3.634 3.960 0.011 0.000 0.260 161 G C 1.192 176.221 174.900 0.215 0.000 0.987 161 G CA 0.416 45.603 45.100 0.144 0.000 0.625 161 G HN 0.498 nan 8.290 nan 0.000 0.532 162 L N -1.287 119.970 121.223 0.056 0.000 2.005 162 L HA -0.015 4.332 4.340 0.011 0.000 0.207 162 L C 2.538 179.440 176.870 0.053 0.000 1.072 162 L CA 1.861 56.673 54.840 -0.048 0.000 0.744 162 L CB -0.613 41.270 42.059 -0.294 0.000 0.895 162 L HN 0.287 nan 8.230 nan 0.000 0.433 163 Y N 0.573 120.930 120.300 0.094 0.000 2.293 163 Y HA -0.205 4.350 4.550 0.007 0.000 0.291 163 Y C 2.565 178.566 175.900 0.169 0.000 1.137 163 Y CA 1.067 59.219 58.100 0.087 0.000 1.202 163 Y CB -0.199 38.309 38.460 0.079 0.000 0.990 163 Y HN 0.176 nan 8.280 nan 0.000 0.537 164 E N -0.539 119.846 120.200 0.308 0.000 2.085 164 E HA -0.159 4.197 4.350 0.011 0.000 0.194 164 E C 2.517 179.288 176.600 0.286 0.000 0.994 164 E CA 1.360 57.924 56.400 0.274 0.000 0.801 164 E CB -0.778 29.067 29.700 0.241 0.000 0.743 164 E HN 0.468 nan 8.360 nan 0.000 0.453 165 G N 0.454 109.436 108.800 0.304 0.000 2.404 165 G HA2 -0.214 3.753 3.960 0.011 0.000 0.215 165 G HA3 -0.214 3.753 3.960 0.011 0.000 0.215 165 G C 1.490 176.492 174.900 0.169 0.000 1.174 165 G CA 0.546 45.750 45.100 0.173 0.000 0.780 165 G HN 0.193 nan 8.290 nan 0.000 0.537 166 L N 1.167 122.492 121.223 0.169 0.000 2.083 166 L HA 0.011 4.357 4.340 0.011 0.000 0.209 166 L C 2.931 179.941 176.870 0.233 0.000 1.083 166 L CA 2.258 57.163 54.840 0.108 0.000 0.752 166 L CB -0.775 41.189 42.059 -0.158 0.000 0.899 166 L HN 0.195 nan 8.230 nan 0.000 0.433 167 T N -1.932 112.807 114.554 0.309 0.000 2.746 167 T HA -0.254 4.103 4.350 0.011 0.000 0.267 167 T C 1.358 176.156 174.700 0.164 0.000 1.039 167 T CA 1.590 63.879 62.100 0.315 0.000 1.142 167 T CB -0.616 68.433 68.868 0.300 0.000 0.866 167 T HN 0.610 nan 8.240 nan 0.000 0.444 168 W N 1.549 122.847 121.300 -0.003 0.000 2.335 168 W HA -0.092 4.574 4.660 0.010 0.000 0.311 168 W C 1.914 178.389 176.519 -0.072 0.000 1.213 168 W CA 0.642 57.906 57.345 -0.136 0.000 1.274 168 W CB -0.652 28.605 29.460 -0.339 0.000 1.148 168 W HN 0.125 nan 8.180 nan 0.000 0.498 169 L N 1.014 122.304 121.223 0.111 0.000 1.994 169 L HA -0.162 4.185 4.340 0.011 0.000 0.208 169 L C 2.833 179.629 176.870 -0.123 0.000 1.071 169 L CA 3.127 57.954 54.840 -0.022 0.000 0.745 169 L CB -1.561 40.595 42.059 0.162 0.000 0.892 169 L HN 0.235 nan 8.230 nan 0.000 0.431 170 T N -4.570 109.990 114.554 0.011 0.000 2.821 170 T HA -0.100 4.257 4.350 0.011 0.000 0.267 170 T C 1.914 176.617 174.700 0.005 0.000 1.046 170 T CA 1.388 63.527 62.100 0.065 0.000 1.139 170 T CB -0.673 68.294 68.868 0.164 0.000 0.871 170 T HN 0.313 nan 8.240 nan 0.000 0.454 171 S N 1.949 117.588 115.700 -0.100 0.000 2.406 171 S HA -0.003 4.473 4.470 0.011 0.000 0.228 171 S C 2.029 176.470 174.600 -0.265 0.000 1.020 171 S CA 0.700 58.803 58.200 -0.163 0.000 0.965 171 S CB -0.450 62.650 63.200 -0.167 0.000 0.798 171 S HN 0.598 nan 8.310 nan 0.000 0.488 172 N N 0.051 118.477 118.700 -0.458 0.000 2.459 172 N HA -0.037 4.710 4.740 0.011 0.000 0.181 172 N C 1.297 176.661 175.510 -0.244 0.000 1.046 172 N CA 0.633 53.378 53.050 -0.509 0.000 0.904 172 N CB -0.041 37.830 38.487 -1.026 0.000 0.964 172 N HN 0.562 nan 8.380 nan 0.000 0.444 173 Y N 1.261 121.401 120.300 -0.268 0.000 2.347 173 Y HA -0.004 4.553 4.550 0.012 0.000 0.294 173 Y C 0.146 175.967 175.900 -0.131 0.000 1.117 173 Y CA 0.579 58.581 58.100 -0.163 0.000 1.184 173 Y CB 0.460 38.845 38.460 -0.125 0.000 1.047 173 Y HN -0.237 nan 8.280 nan 0.000 0.546 174 K N 0.000 120.295 120.400 -0.175 0.000 2.780 174 K HA 0.000 4.327 4.320 0.011 0.000 0.191 174 K CA 0.000 56.166 56.287 -0.201 0.000 0.838 174 K CB 0.000 32.350 32.500 -0.249 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543