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 1zv4_1_X DATA FIRST_RESID 66 DATA SEQUENCE LYFQSMNPTA EEVLSWSQNF DKMMKAPAGR NLFREFLRTE YSEENLLFWL DATA SEQUENCE ACEDLKKEQN KKVIEEKARM IYEDYISILX PKEVSLDSRV REVINRNLLD DATA SEQUENCE PNPHMYEDAQ LQIYTLMHRD SFPRFLNSQI YKSFVESTA 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 66 L HA 0.000 nan 4.340 nan 0.000 0.249 66 L C 0.000 176.948 176.870 0.131 0.000 1.165 66 L CA 0.000 54.922 54.840 0.136 0.000 0.813 66 L CB 0.000 42.123 42.059 0.107 0.000 0.961 67 Y N -1.826 118.554 120.300 0.134 0.000 2.490 67 Y HA 0.200 4.749 4.550 -0.002 0.000 0.285 67 Y C 2.021 178.005 175.900 0.141 0.000 1.117 67 Y CA 1.384 59.552 58.100 0.114 0.000 1.262 67 Y CB -0.344 38.172 38.460 0.093 0.000 1.043 67 Y HN 1.018 nan 8.280 nan 0.000 0.553 68 F N 1.592 121.565 119.950 0.039 0.000 2.063 68 F HA -0.408 4.117 4.527 -0.002 0.000 0.297 68 F C 2.214 178.041 175.800 0.045 0.000 1.099 68 F CA 2.727 60.751 58.000 0.039 0.000 1.220 68 F CB -0.688 38.331 39.000 0.031 0.000 0.972 68 F HN 0.343 nan 8.300 nan 0.000 0.487 69 Q N -0.571 119.136 119.800 -0.154 0.000 2.369 69 Q HA -0.038 4.301 4.340 -0.002 0.000 0.206 69 Q C 2.286 178.217 176.000 -0.116 0.000 0.963 69 Q CA 1.040 56.696 55.803 -0.246 0.000 0.894 69 Q CB -0.281 28.432 28.738 -0.041 0.000 0.965 69 Q HN 0.704 nan 8.270 nan 0.000 0.475 70 S N -0.150 115.534 115.700 -0.026 0.000 2.524 70 S HA 0.092 4.561 4.470 -0.002 0.000 0.216 70 S C 2.098 176.727 174.600 0.049 0.000 0.987 70 S CA 0.692 58.912 58.200 0.034 0.000 0.909 70 S CB -0.418 62.823 63.200 0.068 0.000 0.781 70 S HN 0.323 nan 8.310 nan 0.000 0.521 71 M N 1.377 120.981 119.600 0.006 0.000 2.163 71 M HA -0.056 4.423 4.480 -0.002 0.000 0.258 71 M C 0.837 177.183 176.300 0.076 0.000 1.071 71 M CA 2.007 57.332 55.300 0.042 0.000 1.093 71 M CB -1.504 31.103 32.600 0.012 0.000 1.285 71 M HN 0.438 nan 8.290 nan 0.000 0.420 72 N N 1.114 119.830 118.700 0.028 0.000 2.589 72 N HA 0.505 5.244 4.740 -0.002 0.000 0.232 72 N C -2.725 172.817 175.510 0.053 0.000 1.015 72 N CA -1.597 51.484 53.050 0.052 0.000 0.931 72 N CB 0.523 39.012 38.487 0.003 0.000 1.150 72 N HN 0.573 nan 8.380 nan 0.000 0.512 73 P HA 0.130 nan 4.420 nan 0.000 0.275 73 P C 0.024 177.324 177.300 -0.000 0.000 1.227 73 P CA -0.355 62.808 63.100 0.105 0.000 0.781 73 P CB 0.528 32.373 31.700 0.241 0.000 0.906 74 T N -1.112 113.420 114.554 -0.036 0.000 2.802 74 T HA 0.287 4.636 4.350 -0.002 0.000 0.305 74 T C 1.507 176.132 174.700 -0.125 0.000 1.053 74 T CA -0.053 62.003 62.100 -0.073 0.000 1.058 74 T CB 0.398 69.230 68.868 -0.060 0.000 0.988 74 T HN 0.415 nan 8.240 nan 0.000 0.539 75 A N 1.151 123.896 122.820 -0.125 0.000 1.972 75 A HA -0.102 4.216 4.320 -0.002 0.000 0.219 75 A C 2.362 179.851 177.584 -0.158 0.000 1.169 75 A CA 1.355 53.301 52.037 -0.150 0.000 0.635 75 A CB -0.712 18.216 19.000 -0.120 0.000 0.810 75 A HN 0.950 nan 8.150 nan 0.000 0.446 76 E N -0.043 120.085 120.200 -0.120 0.000 2.107 76 E HA -0.183 4.165 4.350 -0.002 0.000 0.191 76 E C 1.519 178.036 176.600 -0.138 0.000 0.982 76 E CA 0.958 57.296 56.400 -0.102 0.000 0.809 76 E CB -0.506 29.158 29.700 -0.060 0.000 0.756 76 E HN 0.565 nan 8.360 nan 0.000 0.459 77 E N 1.232 121.337 120.200 -0.159 0.000 2.023 77 E HA -0.113 4.235 4.350 -0.002 0.000 0.196 77 E C 2.416 178.629 176.600 -0.645 0.000 1.003 77 E CA 1.074 57.346 56.400 -0.213 0.000 0.809 77 E CB -0.246 29.401 29.700 -0.088 0.000 0.755 77 E HN 0.130 nan 8.360 nan 0.000 0.449 78 V N 1.642 121.088 119.914 -0.780 0.000 2.392 78 V HA -0.250 3.869 4.120 -0.002 0.000 0.249 78 V C 2.554 178.286 176.094 -0.603 0.000 1.059 78 V CA 1.373 62.990 62.300 -1.138 0.000 1.051 78 V CB -0.525 30.979 31.823 -0.531 0.000 0.658 78 V HN 0.188 nan 8.190 nan 0.000 0.455 79 L N 1.294 122.327 121.223 -0.316 0.000 2.127 79 L HA -0.165 4.173 4.340 -0.002 0.000 0.211 79 L C 2.589 179.432 176.870 -0.044 0.000 1.089 79 L CA 2.453 57.218 54.840 -0.125 0.000 0.757 79 L CB -0.669 41.337 42.059 -0.088 0.000 0.899 79 L HN 0.540 nan 8.230 nan 0.000 0.434 80 S N -2.604 113.049 115.700 -0.079 0.000 2.489 80 S HA -0.133 4.336 4.470 -0.002 0.000 0.228 80 S C 1.667 176.432 174.600 0.275 0.000 0.995 80 S CA 0.222 58.472 58.200 0.084 0.000 0.934 80 S CB -0.775 62.482 63.200 0.095 0.000 0.771 80 S HN 0.514 nan 8.310 nan 0.000 0.522 81 W N 3.037 124.428 121.300 0.151 0.000 2.379 81 W HA 0.033 4.691 4.660 -0.002 0.000 0.307 81 W C 3.131 179.816 176.519 0.277 0.000 1.200 81 W CA 0.551 58.010 57.345 0.191 0.000 1.297 81 W CB -1.614 27.993 29.460 0.245 0.000 1.140 81 W HN 0.575 nan 8.180 nan 0.000 0.507 82 S N 0.469 116.450 115.700 0.469 0.000 2.370 82 S HA -0.234 4.235 4.470 -0.002 0.000 0.226 82 S C 1.913 176.701 174.600 0.312 0.000 1.033 82 S CA 2.234 60.620 58.200 0.310 0.000 1.011 82 S CB -0.943 62.350 63.200 0.156 0.000 0.852 82 S HN 0.325 nan 8.310 nan 0.000 0.457 83 Q N 1.086 121.036 119.800 0.249 0.000 2.444 83 Q HA 0.278 4.616 4.340 -0.002 0.000 0.206 83 Q C 0.469 176.601 176.000 0.220 0.000 0.948 83 Q CA 0.561 56.487 55.803 0.205 0.000 0.946 83 Q CB -0.579 28.241 28.738 0.138 0.000 1.027 83 Q HN 0.801 nan 8.270 nan 0.000 0.513 84 N N -0.821 118.032 118.700 0.255 0.000 2.710 84 N HA 0.164 4.903 4.740 -0.002 0.000 0.244 84 N C -0.467 175.069 175.510 0.043 0.000 1.321 84 N CA -0.336 52.806 53.050 0.153 0.000 0.758 84 N CB 0.577 39.146 38.487 0.136 0.000 1.284 84 N HN 0.228 nan 8.380 nan 0.000 0.530 85 F N 3.252 122.996 119.950 -0.344 0.000 2.120 85 F HA -0.227 4.299 4.527 -0.002 0.000 0.300 85 F C 2.147 177.603 175.800 -0.574 0.000 1.095 85 F CA 1.905 59.379 58.000 -0.876 0.000 1.249 85 F CB 0.193 38.406 39.000 -1.311 0.000 0.995 85 F HN 0.400 nan 8.300 nan 0.000 0.480 86 D N 0.091 120.276 120.400 -0.358 0.000 2.117 86 D HA -0.237 4.401 4.640 -0.002 0.000 0.197 86 D C 1.888 178.036 176.300 -0.254 0.000 0.987 86 D CA 1.547 55.385 54.000 -0.270 0.000 0.829 86 D CB -0.802 39.946 40.800 -0.087 0.000 0.961 86 D HN 0.350 nan 8.370 nan 0.000 0.460 87 K N -0.160 120.155 120.400 -0.142 0.000 2.057 87 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 87 K C 2.395 178.877 176.600 -0.196 0.000 1.049 87 K CA 1.097 57.357 56.287 -0.045 0.000 0.931 87 K CB -0.215 32.369 32.500 0.139 0.000 0.714 87 K HN 0.184 nan 8.250 nan 0.000 0.440 88 M N 0.309 119.646 119.600 -0.439 0.000 2.099 88 M HA -0.134 4.344 4.480 -0.002 0.000 0.262 88 M C 1.861 177.662 176.300 -0.833 0.000 1.067 88 M CA 1.360 56.083 55.300 -0.962 0.000 1.124 88 M CB 0.105 32.184 32.600 -0.867 0.000 1.353 88 M HN 0.077 nan 8.290 nan 0.000 0.410 89 M N 0.036 119.117 119.600 -0.865 0.000 2.446 89 M HA -0.159 4.320 4.480 -0.002 0.000 0.263 89 M C 1.537 177.606 176.300 -0.384 0.000 1.066 89 M CA 1.504 56.310 55.300 -0.822 0.000 1.087 89 M CB -0.925 30.950 32.600 -1.207 0.000 1.406 89 M HN 0.277 nan 8.290 nan 0.000 0.459 90 K N -0.443 119.801 120.400 -0.261 0.000 2.379 90 K HA 0.233 4.551 4.320 -0.002 0.000 0.194 90 K C 0.339 176.901 176.600 -0.063 0.000 1.031 90 K CA -0.015 56.225 56.287 -0.078 0.000 1.037 90 K CB 0.436 32.911 32.500 -0.041 0.000 0.824 90 K HN 0.138 nan 8.250 nan 0.000 0.516 91 A N 1.910 124.646 122.820 -0.141 0.000 2.260 91 A HA 0.311 4.630 4.320 -0.002 0.000 0.308 91 A C -2.090 175.438 177.584 -0.093 0.000 1.254 91 A CA -1.589 50.418 52.037 -0.050 0.000 0.874 91 A CB 0.650 19.683 19.000 0.055 0.000 1.153 91 A HN -0.102 nan 8.150 nan 0.000 0.527 92 P HA -0.268 nan 4.420 nan 0.000 0.216 92 P C 1.662 178.953 177.300 -0.015 0.000 1.157 92 P CA 2.578 65.676 63.100 -0.003 0.000 0.880 92 P CB 0.249 31.974 31.700 0.040 0.000 0.791 93 A N -0.703 122.145 122.820 0.047 0.000 1.969 93 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 93 A C 2.450 179.962 177.584 -0.121 0.000 1.169 93 A CA 1.858 53.948 52.037 0.090 0.000 0.635 93 A CB -1.718 17.466 19.000 0.307 0.000 0.810 93 A HN 0.287 nan 8.150 nan 0.000 0.445 94 G N -0.283 108.232 108.800 -0.474 0.000 2.414 94 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 94 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 94 G C 1.754 176.320 174.900 -0.557 0.000 1.188 94 G CA 0.796 45.233 45.100 -1.106 0.000 0.783 94 G HN 0.542 nan 8.290 nan 0.000 0.537 95 R N 0.328 120.602 120.500 -0.377 0.000 2.105 95 R HA -0.051 4.287 4.340 -0.002 0.000 0.239 95 R C 2.410 178.649 176.300 -0.101 0.000 1.135 95 R CA 1.416 57.394 56.100 -0.203 0.000 0.967 95 R CB -0.487 29.735 30.300 -0.130 0.000 0.861 95 R HN 0.465 nan 8.270 nan 0.000 0.442 96 N N 0.396 119.044 118.700 -0.086 0.000 2.188 96 N HA -0.156 4.583 4.740 -0.002 0.000 0.184 96 N C 1.709 177.209 175.510 -0.016 0.000 1.018 96 N CA 0.507 53.539 53.050 -0.030 0.000 0.858 96 N CB -0.020 38.471 38.487 0.007 0.000 0.989 96 N HN 0.035 nan 8.380 nan 0.000 0.426 97 L N 0.331 121.526 121.223 -0.047 0.000 2.027 97 L HA -0.056 4.283 4.340 -0.002 0.000 0.206 97 L C 1.869 178.799 176.870 0.099 0.000 1.074 97 L CA 1.421 56.286 54.840 0.041 0.000 0.745 97 L CB -0.698 41.337 42.059 -0.041 0.000 0.898 97 L HN 0.068 nan 8.230 nan 0.000 0.433 98 F N 0.391 120.119 119.950 -0.370 0.000 2.216 98 F HA -0.180 4.346 4.527 -0.003 0.000 0.300 98 F C 2.718 178.384 175.800 -0.223 0.000 1.085 98 F CA 1.703 59.293 58.000 -0.683 0.000 1.326 98 F CB -0.363 38.199 39.000 -0.730 0.000 1.027 98 F HN 0.091 nan 8.300 nan 0.000 0.497 99 R N 0.371 120.764 120.500 -0.179 0.000 2.115 99 R HA -0.104 4.235 4.340 -0.002 0.000 0.230 99 R C 2.372 178.594 176.300 -0.129 0.000 1.111 99 R CA 1.530 57.517 56.100 -0.188 0.000 0.976 99 R CB -0.419 29.829 30.300 -0.086 0.000 0.870 99 R HN 0.418 nan 8.270 nan 0.000 0.445 100 E N 0.562 120.746 120.200 -0.027 0.000 2.051 100 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 100 E C 1.554 178.170 176.600 0.026 0.000 0.991 100 E CA 1.389 57.802 56.400 0.022 0.000 0.799 100 E CB -0.998 28.766 29.700 0.106 0.000 0.748 100 E HN 0.501 nan 8.360 nan 0.000 0.449 101 F N 1.057 120.994 119.950 -0.021 0.000 2.126 101 F HA -0.062 4.463 4.527 -0.003 0.000 0.299 101 F C 2.225 177.931 175.800 -0.156 0.000 1.096 101 F CA 1.709 59.717 58.000 0.014 0.000 1.255 101 F CB -0.178 38.999 39.000 0.295 0.000 0.997 101 F HN 0.147 nan 8.300 nan 0.000 0.479 102 L N -0.182 120.778 121.223 -0.439 0.000 2.131 102 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 102 L C 2.620 179.234 176.870 -0.428 0.000 1.092 102 L CA 1.200 55.722 54.840 -0.530 0.000 0.759 102 L CB -0.687 41.071 42.059 -0.502 0.000 0.903 102 L HN 0.069 nan 8.230 nan 0.000 0.435 103 R N -0.127 120.171 120.500 -0.337 0.000 2.105 103 R HA -0.162 4.176 4.340 -0.002 0.000 0.239 103 R C 2.413 178.388 176.300 -0.542 0.000 1.135 103 R CA 2.006 57.908 56.100 -0.330 0.000 0.967 103 R CB -0.589 29.586 30.300 -0.209 0.000 0.861 103 R HN 0.528 nan 8.270 nan 0.000 0.442 104 T N -1.738 112.514 114.554 -0.505 0.000 2.995 104 T HA -0.065 4.283 4.350 -0.002 0.000 0.269 104 T C 1.318 175.647 174.700 -0.617 0.000 1.091 104 T CA 0.968 62.744 62.100 -0.539 0.000 1.128 104 T CB 0.035 68.706 68.868 -0.327 0.000 0.891 104 T HN 0.321 nan 8.240 nan 0.000 0.492 105 E N 0.004 119.863 120.200 -0.569 0.000 2.463 105 E HA 0.186 4.535 4.350 -0.002 0.000 0.193 105 E C -0.576 175.982 176.600 -0.070 0.000 1.041 105 E CA -0.479 55.744 56.400 -0.295 0.000 0.879 105 E CB -0.142 29.344 29.700 -0.357 0.000 0.997 105 E HN 0.648 nan 8.360 nan 0.000 0.478 106 Y N 0.200 120.406 120.300 -0.156 0.000 3.825 106 Y HA -0.271 4.278 4.550 -0.003 0.000 0.221 106 Y C 1.083 176.926 175.900 -0.094 0.000 1.195 106 Y CA 0.816 58.854 58.100 -0.104 0.000 1.699 106 Y CB -2.661 35.754 38.460 -0.075 0.000 1.531 106 Y HN 0.138 nan 8.280 nan 0.000 0.640 107 S N -2.219 113.447 115.700 -0.056 0.000 2.663 107 S HA 0.152 4.620 4.470 -0.002 0.000 0.243 107 S C 1.234 175.787 174.600 -0.078 0.000 1.009 107 S CA 0.040 58.209 58.200 -0.050 0.000 0.988 107 S CB 0.486 63.642 63.200 -0.073 0.000 0.896 107 S HN 0.579 nan 8.310 nan 0.000 0.502 108 E N 2.600 122.745 120.200 -0.090 0.000 2.097 108 E HA -0.272 4.076 4.350 -0.002 0.000 0.196 108 E C 2.067 178.664 176.600 -0.004 0.000 1.000 108 E CA 1.755 58.104 56.400 -0.086 0.000 0.804 108 E CB -0.146 29.513 29.700 -0.068 0.000 0.740 108 E HN 0.777 nan 8.360 nan 0.000 0.454 109 E N 0.888 121.119 120.200 0.051 0.000 2.171 109 E HA -0.267 4.082 4.350 -0.002 0.000 0.197 109 E C 1.500 178.167 176.600 0.113 0.000 0.997 109 E CA 1.340 57.822 56.400 0.136 0.000 0.810 109 E CB -0.645 29.153 29.700 0.163 0.000 0.738 109 E HN 0.250 nan 8.360 nan 0.000 0.467 110 N N 0.917 119.666 118.700 0.082 0.000 2.104 110 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 110 N C 1.894 177.508 175.510 0.173 0.000 1.024 110 N CA 1.302 54.430 53.050 0.130 0.000 0.853 110 N CB -0.480 38.066 38.487 0.099 0.000 1.008 110 N HN 0.234 nan 8.380 nan 0.000 0.424 111 L N 0.283 121.560 121.223 0.090 0.000 2.095 111 L HA 0.056 4.395 4.340 -0.002 0.000 0.204 111 L C 1.750 178.686 176.870 0.109 0.000 1.080 111 L CA 1.105 56.008 54.840 0.106 0.000 0.759 111 L CB -0.687 41.374 42.059 0.005 0.000 0.914 111 L HN -0.024 nan 8.230 nan 0.000 0.439 112 L N -0.960 120.288 121.223 0.041 0.000 2.042 112 L HA -0.226 4.112 4.340 -0.002 0.000 0.210 112 L C 2.371 179.068 176.870 -0.288 0.000 1.076 112 L CA 1.920 56.754 54.840 -0.010 0.000 0.749 112 L CB -1.358 40.775 42.059 0.123 0.000 0.893 112 L HN 0.379 nan 8.230 nan 0.000 0.432 113 F N -1.218 118.326 119.950 -0.677 0.000 2.102 113 F HA -0.286 4.239 4.527 -0.003 0.000 0.298 113 F C 2.359 177.930 175.800 -0.381 0.000 1.105 113 F CA 1.445 58.861 58.000 -0.973 0.000 1.239 113 F CB -0.840 37.757 39.000 -0.671 0.000 0.991 113 F HN 0.199 nan 8.300 nan 0.000 0.474 114 W N 1.010 122.036 121.300 -0.455 0.000 2.338 114 W HA -0.223 4.438 4.660 0.000 0.000 0.304 114 W C 2.141 178.445 176.519 -0.359 0.000 1.212 114 W CA 2.340 59.444 57.345 -0.402 0.000 1.264 114 W CB -0.474 28.928 29.460 -0.097 0.000 1.142 114 W HN 0.097 nan 8.180 nan 0.000 0.512 115 L N 0.158 121.367 121.223 -0.023 0.000 2.046 115 L HA -0.213 4.125 4.340 -0.002 0.000 0.208 115 L C 2.723 179.423 176.870 -0.283 0.000 1.077 115 L CA 1.520 56.296 54.840 -0.106 0.000 0.747 115 L CB -1.193 40.886 42.059 0.033 0.000 0.896 115 L HN 0.106 nan 8.230 nan 0.000 0.432 116 A N -1.014 121.624 122.820 -0.303 0.000 1.933 116 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 116 A C 2.360 179.723 177.584 -0.368 0.000 1.175 116 A CA 1.854 53.734 52.037 -0.262 0.000 0.628 116 A CB -1.150 17.750 19.000 -0.166 0.000 0.814 116 A HN 0.575 nan 8.150 nan 0.000 0.444 117 C N -0.589 118.349 119.300 -0.603 0.000 2.440 117 C HA -0.047 4.412 4.460 -0.002 0.000 0.278 117 C C 2.630 177.312 174.990 -0.513 0.000 1.295 117 C CA 0.922 59.604 59.018 -0.559 0.000 1.738 117 C CB -1.032 26.263 27.740 -0.742 0.000 1.987 117 C HN 0.577 nan 8.230 nan 0.000 0.492 118 E N 0.994 120.796 120.200 -0.664 0.000 2.077 118 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 118 E C 1.617 178.016 176.600 -0.335 0.000 0.989 118 E CA 1.628 57.688 56.400 -0.566 0.000 0.800 118 E CB -0.603 28.688 29.700 -0.682 0.000 0.746 118 E HN 0.698 nan 8.360 nan 0.000 0.452 119 D N 0.017 120.257 120.400 -0.267 0.000 2.144 119 D HA -0.147 4.492 4.640 -0.002 0.000 0.200 119 D C 2.000 178.212 176.300 -0.146 0.000 0.978 119 D CA 0.509 54.410 54.000 -0.165 0.000 0.833 119 D CB 0.017 40.746 40.800 -0.118 0.000 0.961 119 D HN 0.039 nan 8.370 nan 0.000 0.470 120 L N 0.806 121.932 121.223 -0.162 0.000 2.056 120 L HA -0.044 4.295 4.340 -0.002 0.000 0.207 120 L C 1.892 178.649 176.870 -0.187 0.000 1.078 120 L CA 1.684 56.449 54.840 -0.125 0.000 0.749 120 L CB -0.431 41.590 42.059 -0.062 0.000 0.901 120 L HN -0.092 nan 8.230 nan 0.000 0.433 121 K N -0.153 120.082 120.400 -0.276 0.000 2.103 121 K HA -0.215 4.103 4.320 -0.002 0.000 0.207 121 K C 2.202 178.661 176.600 -0.234 0.000 1.048 121 K CA 1.971 58.028 56.287 -0.383 0.000 0.930 121 K CB -0.281 31.987 32.500 -0.387 0.000 0.716 121 K HN 0.476 nan 8.250 nan 0.000 0.444 122 K N 1.694 121.998 120.400 -0.161 0.000 2.217 122 K HA -0.053 4.266 4.320 -0.002 0.000 0.202 122 K C 0.933 177.489 176.600 -0.072 0.000 1.051 122 K CA 0.985 57.214 56.287 -0.098 0.000 0.952 122 K CB -0.239 32.211 32.500 -0.084 0.000 0.736 122 K HN 0.110 nan 8.250 nan 0.000 0.453 123 E N -0.446 119.706 120.200 -0.079 0.000 2.398 123 E HA 0.262 4.611 4.350 -0.002 0.000 0.263 123 E C 1.223 177.799 176.600 -0.040 0.000 1.046 123 E CA 0.731 57.100 56.400 -0.051 0.000 0.908 123 E CB 1.465 31.137 29.700 -0.046 0.000 0.963 123 E HN 0.529 nan 8.360 nan 0.000 0.431 124 Q N 1.074 120.860 119.800 -0.024 0.000 2.459 124 Q HA 0.079 4.417 4.340 -0.002 0.000 0.260 124 Q C 1.012 177.007 176.000 -0.009 0.000 0.828 124 Q CA 0.735 56.529 55.803 -0.013 0.000 0.987 124 Q CB -0.892 27.840 28.738 -0.009 0.000 1.216 124 Q HN 0.704 nan 8.270 nan 0.000 0.558 125 N N 1.315 120.009 118.700 -0.009 0.000 2.497 125 N HA 0.441 5.180 4.740 -0.002 0.000 0.268 125 N C 1.284 176.790 175.510 -0.006 0.000 1.171 125 N CA 0.692 53.738 53.050 -0.006 0.000 0.948 125 N CB 0.378 38.861 38.487 -0.005 0.000 1.069 125 N HN 0.878 nan 8.380 nan 0.000 0.460 126 K N 0.904 121.301 120.400 -0.004 0.000 2.032 126 K HA -0.081 4.238 4.320 -0.002 0.000 0.209 126 K C 2.696 179.295 176.600 -0.002 0.000 1.048 126 K CA 2.417 58.702 56.287 -0.004 0.000 0.927 126 K CB -1.506 30.992 32.500 -0.004 0.000 0.712 126 K HN 1.042 nan 8.250 nan 0.000 0.441 127 K N 0.532 120.931 120.400 -0.001 0.000 2.063 127 K HA 0.011 4.330 4.320 -0.002 0.000 0.208 127 K C 2.451 179.053 176.600 0.004 0.000 1.048 127 K CA 1.785 58.073 56.287 0.001 0.000 0.928 127 K CB -1.057 nan 32.500 nan 0.000 0.713 127 K HN 0.338 nan 8.250 nan 0.000 0.442 128 V N 0.861 120.776 119.914 0.002 0.000 2.719 128 V HA -0.079 4.039 4.120 -0.002 0.000 0.252 128 V C 2.404 178.502 176.094 0.006 0.000 1.065 128 V CA 1.207 63.509 62.300 0.004 0.000 1.086 128 V CB -0.427 31.395 31.823 -0.001 0.000 0.700 128 V HN 0.499 nan 8.190 nan 0.000 0.467 129 I N 1.087 121.658 120.570 0.002 0.000 2.208 129 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 129 I C 2.968 179.099 176.117 0.022 0.000 1.097 129 I CA 1.996 63.299 61.300 0.005 0.000 1.363 129 I CB -0.567 37.429 38.000 -0.006 0.000 1.051 129 I HN 0.477 nan 8.210 nan 0.000 0.413 130 E N 0.952 121.163 120.200 0.017 0.000 2.072 130 E HA -0.217 4.131 4.350 -0.002 0.000 0.191 130 E C 2.178 178.800 176.600 0.038 0.000 0.985 130 E CA 1.551 57.965 56.400 0.023 0.000 0.801 130 E CB -1.210 28.496 29.700 0.010 0.000 0.750 130 E HN 0.656 nan 8.360 nan 0.000 0.452 131 E N 1.283 121.501 120.200 0.031 0.000 2.051 131 E HA -0.215 4.133 4.350 -0.002 0.000 0.192 131 E C 2.167 178.798 176.600 0.051 0.000 0.991 131 E CA 1.632 58.053 56.400 0.035 0.000 0.799 131 E CB -0.584 29.130 29.700 0.023 0.000 0.748 131 E HN 0.619 nan 8.360 nan 0.000 0.449 132 K N -0.453 119.977 120.400 0.050 0.000 2.057 132 K HA 0.110 4.428 4.320 -0.002 0.000 0.206 132 K C 2.639 179.309 176.600 0.116 0.000 1.050 132 K CA 0.906 57.230 56.287 0.061 0.000 0.935 132 K CB -0.170 32.351 32.500 0.034 0.000 0.715 132 K HN 0.351 nan 8.250 nan 0.000 0.439 133 A N 1.677 124.590 122.820 0.156 0.000 1.933 133 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 133 A C 2.415 180.174 177.584 0.291 0.000 1.175 133 A CA 2.180 54.398 52.037 0.302 0.000 0.628 133 A CB -0.854 18.274 19.000 0.213 0.000 0.814 133 A HN 0.376 nan 8.150 nan 0.000 0.444 134 R N -1.802 118.802 120.500 0.172 0.000 2.070 134 R HA -0.007 4.331 4.340 -0.002 0.000 0.233 134 R C 2.672 179.073 176.300 0.168 0.000 1.137 134 R CA 3.244 59.439 56.100 0.158 0.000 0.945 134 R CB -1.863 28.489 30.300 0.088 0.000 0.845 134 R HN 0.989 nan 8.270 nan 0.000 0.430 135 M N 0.971 120.639 119.600 0.113 0.000 2.108 135 M HA 0.088 4.567 4.480 -0.002 0.000 0.261 135 M C 2.746 179.088 176.300 0.070 0.000 1.066 135 M CA 2.438 57.780 55.300 0.070 0.000 1.107 135 M CB -1.293 31.339 32.600 0.053 0.000 1.356 135 M HN 0.493 nan 8.290 nan 0.000 0.406 136 I N -1.436 119.207 120.570 0.121 0.000 2.163 136 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 136 I C 2.586 178.773 176.117 0.117 0.000 1.085 136 I CA 2.043 63.428 61.300 0.142 0.000 1.347 136 I CB -0.667 37.241 38.000 -0.153 0.000 1.044 136 I HN 0.643 nan 8.210 nan 0.000 0.408 137 Y N 1.942 122.286 120.300 0.074 0.000 2.114 137 Y HA -0.339 4.210 4.550 -0.001 0.000 0.284 137 Y C 2.808 178.722 175.900 0.024 0.000 1.143 137 Y CA 2.550 60.715 58.100 0.108 0.000 1.135 137 Y CB -0.685 37.882 38.460 0.178 0.000 0.980 137 Y HN 0.237 nan 8.280 nan 0.000 0.499 138 E N -0.117 120.136 120.200 0.089 0.000 2.204 138 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 138 E C 1.573 178.062 176.600 -0.186 0.000 0.990 138 E CA 1.717 58.098 56.400 -0.033 0.000 0.821 138 E CB -0.725 28.997 29.700 0.036 0.000 0.750 138 E HN 0.648 nan 8.360 nan 0.000 0.477 139 D N -1.582 118.649 120.400 -0.282 0.000 2.201 139 D HA 0.050 4.688 4.640 -0.002 0.000 0.209 139 D C 1.269 177.148 176.300 -0.700 0.000 0.961 139 D CA 0.979 54.638 54.000 -0.568 0.000 0.861 139 D CB -0.027 40.249 40.800 -0.874 0.000 0.997 139 D HN 0.608 nan 8.370 nan 0.000 0.486 140 Y N -0.658 119.568 120.300 -0.124 0.000 2.483 140 Y HA 0.255 4.803 4.550 -0.003 0.000 0.258 140 Y C 1.739 177.445 175.900 -0.323 0.000 1.083 140 Y CA -0.057 57.928 58.100 -0.193 0.000 1.283 140 Y CB 0.744 39.133 38.460 -0.117 0.000 1.178 140 Y HN -0.094 nan 8.280 nan 0.000 0.515 141 I N -1.975 118.430 120.570 -0.275 0.000 4.032 141 I HA 0.096 4.264 4.170 -0.002 0.000 0.313 141 I C 0.981 176.745 176.117 -0.588 0.000 1.272 141 I CA 0.221 61.282 61.300 -0.399 0.000 1.307 141 I CB -0.527 37.279 38.000 -0.324 0.000 1.155 141 I HN -0.072 nan 8.210 nan 0.000 0.431 142 S N 1.806 117.080 115.700 -0.709 0.000 2.585 142 S HA 0.225 4.694 4.470 -0.002 0.000 0.273 142 S C 1.480 175.942 174.600 -0.230 0.000 1.339 142 S CA -0.468 57.430 58.200 -0.503 0.000 1.028 142 S CB 0.900 63.907 63.200 -0.321 0.000 0.906 142 S HN 0.071 nan 8.310 nan 0.000 0.528 143 I N 3.325 123.821 120.570 -0.124 0.000 2.353 143 I HA 0.004 4.173 4.170 -0.002 0.000 0.248 143 I C 1.576 177.655 176.117 -0.063 0.000 1.119 143 I CA 1.051 62.308 61.300 -0.073 0.000 1.417 143 I CB -2.225 35.757 38.000 -0.031 0.000 1.078 143 I HN 0.589 nan 8.210 nan 0.000 0.421 147 K N 0.545 120.916 120.400 -0.048 0.000 3.548 147 K HA -0.203 4.115 4.320 -0.002 0.000 0.296 147 K C 0.329 176.909 176.600 -0.034 0.000 1.324 147 K CA 1.922 58.180 56.287 -0.048 0.000 0.976 147 K CB -2.558 29.881 32.500 -0.102 0.000 1.294 147 K HN 0.764 nan 8.250 nan 0.000 0.464 148 E N 0.432 120.603 120.200 -0.050 0.000 2.349 148 E HA 0.539 4.888 4.350 -0.002 0.000 0.265 148 E C 0.443 177.013 176.600 -0.050 0.000 1.064 148 E CA -0.028 56.332 56.400 -0.068 0.000 0.886 148 E CB 1.420 31.065 29.700 -0.092 0.000 1.036 148 E HN 0.942 nan 8.360 nan 0.000 0.413 149 V N 0.719 120.568 119.914 -0.108 0.000 2.612 149 V HA 0.459 4.578 4.120 -0.002 0.000 0.301 149 V C -0.175 175.844 176.094 -0.126 0.000 1.046 149 V CA -0.803 61.418 62.300 -0.132 0.000 0.946 149 V CB 1.702 33.358 31.823 -0.279 0.000 1.003 149 V HN 0.544 nan 8.190 nan 0.000 0.459 150 S N 5.215 120.873 115.700 -0.070 0.000 2.422 150 S HA 0.651 5.120 4.470 -0.002 0.000 0.283 150 S C -0.314 174.266 174.600 -0.034 0.000 1.163 150 S CA -0.321 57.853 58.200 -0.043 0.000 1.054 150 S CB -0.386 62.805 63.200 -0.016 0.000 0.967 150 S HN 0.615 nan 8.310 nan 0.000 0.499 151 L N 2.128 123.331 121.223 -0.034 0.000 2.370 151 L HA 0.436 4.775 4.340 -0.002 0.000 0.266 151 L C 0.045 176.924 176.870 0.015 0.000 1.002 151 L CA -1.092 53.745 54.840 -0.004 0.000 0.818 151 L CB 1.894 43.944 42.059 -0.015 0.000 1.325 151 L HN 0.368 nan 8.230 nan 0.000 0.418 152 D N -0.345 120.075 120.400 0.034 0.000 2.368 152 D HA 0.047 4.686 4.640 -0.002 0.000 0.240 152 D C 1.049 177.371 176.300 0.037 0.000 1.169 152 D CA -0.087 53.934 54.000 0.035 0.000 0.906 152 D CB 1.676 42.501 40.800 0.042 0.000 1.187 152 D HN 0.736 nan 8.370 nan 0.000 0.435 153 S N 0.394 116.113 115.700 0.032 0.000 2.356 153 S HA -0.208 4.261 4.470 -0.002 0.000 0.223 153 S C 2.741 177.365 174.600 0.041 0.000 1.032 153 S CA 1.341 59.562 58.200 0.034 0.000 1.005 153 S CB -0.717 62.500 63.200 0.028 0.000 0.867 153 S HN 0.674 nan 8.310 nan 0.000 0.449 154 R N 1.285 121.808 120.500 0.039 0.000 2.133 154 R HA -0.114 4.225 4.340 -0.002 0.000 0.245 154 R C 2.431 178.761 176.300 0.051 0.000 1.137 154 R CA 2.167 58.291 56.100 0.041 0.000 0.947 154 R CB -1.824 28.500 30.300 0.040 0.000 0.865 154 R HN 0.391 nan 8.270 nan 0.000 0.437 155 V N 0.690 120.640 119.914 0.062 0.000 2.548 155 V HA -0.168 3.951 4.120 -0.002 0.000 0.249 155 V C 2.621 178.771 176.094 0.093 0.000 1.055 155 V CA 1.882 64.231 62.300 0.081 0.000 1.065 155 V CB -0.527 31.353 31.823 0.094 0.000 0.681 155 V HN 0.562 nan 8.190 nan 0.000 0.462 156 R N -0.213 120.336 120.500 0.080 0.000 2.073 156 R HA -0.095 4.244 4.340 -0.002 0.000 0.229 156 R C 2.287 178.643 176.300 0.094 0.000 1.120 156 R CA 1.147 57.304 56.100 0.096 0.000 0.967 156 R CB -0.209 30.136 30.300 0.074 0.000 0.862 156 R HN 0.448 nan 8.270 nan 0.000 0.436 157 E N 0.498 120.738 120.200 0.067 0.000 2.204 157 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 157 E C 2.001 178.626 176.600 0.042 0.000 0.989 157 E CA 0.637 57.068 56.400 0.052 0.000 0.824 157 E CB -0.364 29.359 29.700 0.038 0.000 0.756 157 E HN 0.120 nan 8.360 nan 0.000 0.477 158 V N 1.048 120.990 119.914 0.045 0.000 2.358 158 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 158 V C 2.131 178.237 176.094 0.020 0.000 1.047 158 V CA 1.136 63.454 62.300 0.030 0.000 1.035 158 V CB -0.270 31.573 31.823 0.034 0.000 0.658 158 V HN 0.157 nan 8.190 nan 0.000 0.452 159 I N 0.883 121.486 120.570 0.055 0.000 2.208 159 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 159 I C 2.331 178.463 176.117 0.025 0.000 1.097 159 I CA 1.864 63.195 61.300 0.050 0.000 1.363 159 I CB -0.589 37.538 38.000 0.212 0.000 1.051 159 I HN 0.408 nan 8.210 nan 0.000 0.413 160 N N 0.880 119.612 118.700 0.052 0.000 2.188 160 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 160 N C 1.908 177.401 175.510 -0.027 0.000 1.018 160 N CA 1.154 54.212 53.050 0.013 0.000 0.858 160 N CB -0.287 38.225 38.487 0.042 0.000 0.989 160 N HN 0.394 nan 8.380 nan 0.000 0.426 161 R N 0.664 121.153 120.500 -0.017 0.000 2.092 161 R HA 0.081 4.419 4.340 -0.002 0.000 0.231 161 R C 0.989 177.261 176.300 -0.047 0.000 1.119 161 R CA 0.773 56.857 56.100 -0.027 0.000 0.970 161 R CB -0.110 30.181 30.300 -0.015 0.000 0.864 161 R HN 0.229 nan 8.270 nan 0.000 0.440 162 N N 0.585 119.247 118.700 -0.063 0.000 2.521 162 N HA -0.081 4.658 4.740 -0.002 0.000 0.188 162 N C 1.241 176.684 175.510 -0.112 0.000 1.146 162 N CA 0.506 53.501 53.050 -0.093 0.000 0.893 162 N CB 0.094 38.502 38.487 -0.132 0.000 0.975 162 N HN 0.090 nan 8.380 nan 0.000 0.451 163 L N 0.609 121.768 121.223 -0.108 0.000 2.240 163 L HA 0.099 4.438 4.340 -0.002 0.000 0.211 163 L C 2.402 179.208 176.870 -0.107 0.000 1.106 163 L CA 0.780 55.540 54.840 -0.134 0.000 0.793 163 L CB -0.772 41.174 42.059 -0.188 0.000 0.927 163 L HN 0.140 nan 8.230 nan 0.000 0.446 164 L N -1.677 119.497 121.223 -0.081 0.000 2.270 164 L HA 0.250 4.589 4.340 -0.002 0.000 0.210 164 L C 1.208 178.048 176.870 -0.049 0.000 1.104 164 L CA 1.604 56.407 54.840 -0.062 0.000 0.804 164 L CB -1.919 40.110 42.059 -0.049 0.000 0.937 164 L HN 0.394 nan 8.230 nan 0.000 0.450 165 D N 0.578 120.948 120.400 -0.050 0.000 2.412 165 D HA 0.554 5.193 4.640 -0.002 0.000 0.276 165 D C -2.918 173.352 176.300 -0.050 0.000 1.196 165 D CA -1.278 52.697 54.000 -0.042 0.000 0.905 165 D CB 0.259 41.039 40.800 -0.034 0.000 1.081 165 D HN 0.478 nan 8.370 nan 0.000 0.502 166 P HA 0.351 nan 4.420 nan 0.000 0.271 166 P C -0.431 176.842 177.300 -0.044 0.000 1.218 166 P CA -0.166 62.897 63.100 -0.061 0.000 0.780 166 P CB 0.916 32.594 31.700 -0.036 0.000 0.901 167 N N 0.513 119.180 118.700 -0.055 0.000 2.571 167 N HA 0.455 5.194 4.740 -0.002 0.000 0.273 167 N C -2.577 172.910 175.510 -0.039 0.000 1.340 167 N CA -1.922 51.115 53.050 -0.022 0.000 0.789 167 N CB 0.264 38.755 38.487 0.007 0.000 1.514 167 N HN -0.042 nan 8.380 nan 0.000 0.499 168 P HA -0.100 nan 4.420 nan 0.000 0.219 168 P C -0.161 176.942 177.300 -0.328 0.000 1.146 168 P CA 1.469 64.456 63.100 -0.189 0.000 0.808 168 P CB -0.030 31.515 31.700 -0.258 0.000 0.779 169 H N -2.864 116.171 119.070 -0.058 0.000 2.505 169 H HA 0.304 4.858 4.556 -0.003 0.000 0.286 169 H C 1.659 176.937 175.328 -0.084 0.000 1.072 169 H CA -0.074 55.936 56.048 -0.062 0.000 1.141 169 H CB -0.590 29.137 29.762 -0.058 0.000 1.550 169 H HN 0.007 nan 8.280 nan 0.000 0.547 170 M N -0.472 119.072 119.600 -0.092 0.000 2.108 170 M HA -0.242 4.237 4.480 -0.002 0.000 0.257 170 M C 0.666 176.802 176.300 -0.274 0.000 1.071 170 M CA 1.950 57.082 55.300 -0.279 0.000 1.093 170 M CB -0.161 32.037 32.600 -0.670 0.000 1.345 170 M HN 0.376 nan 8.290 nan 0.000 0.403 171 Y N -0.120 120.206 120.300 0.044 0.000 2.524 171 Y HA 0.040 4.588 4.550 -0.003 0.000 0.266 171 Y C 1.994 177.927 175.900 0.055 0.000 1.180 171 Y CA -0.038 58.114 58.100 0.087 0.000 1.244 171 Y CB -0.807 37.700 38.460 0.078 0.000 1.125 171 Y HN 0.382 nan 8.280 nan 0.000 0.524 172 E N -0.346 119.928 120.200 0.124 0.000 2.110 172 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 172 E C 0.800 177.463 176.600 0.105 0.000 0.988 172 E CA 1.671 58.117 56.400 0.077 0.000 0.804 172 E CB -0.137 29.605 29.700 0.070 0.000 0.745 172 E HN 0.270 nan 8.360 nan 0.000 0.458 173 D N 1.281 121.754 120.400 0.122 0.000 2.117 173 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 173 D C 2.056 178.468 176.300 0.188 0.000 0.982 173 D CA 1.620 55.698 54.000 0.129 0.000 0.828 173 D CB -0.247 40.614 40.800 0.103 0.000 0.967 173 D HN 0.346 nan 8.370 nan 0.000 0.464 174 A N 0.843 123.817 122.820 0.257 0.000 1.902 174 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 174 A C 2.145 180.012 177.584 0.473 0.000 1.181 174 A CA 1.740 53.991 52.037 0.357 0.000 0.623 174 A CB -0.711 18.577 19.000 0.481 0.000 0.818 174 A HN 0.231 nan 8.150 nan 0.000 0.443 175 Q N -0.976 119.041 119.800 0.361 0.000 2.061 175 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 175 Q C 2.003 178.209 176.000 0.343 0.000 0.984 175 Q CA 1.828 57.760 55.803 0.215 0.000 0.846 175 Q CB -0.258 28.401 28.738 -0.132 0.000 0.902 175 Q HN 0.510 nan 8.270 nan 0.000 0.421 176 L N 1.005 122.373 121.223 0.242 0.000 2.083 176 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 176 L C 2.404 179.456 176.870 0.303 0.000 1.083 176 L CA 2.072 57.061 54.840 0.248 0.000 0.752 176 L CB -0.612 41.534 42.059 0.144 0.000 0.899 176 L HN 0.352 nan 8.230 nan 0.000 0.433 177 Q N -1.037 118.922 119.800 0.264 0.000 2.079 177 Q HA -0.192 4.147 4.340 -0.002 0.000 0.200 177 Q C 2.053 178.202 176.000 0.248 0.000 0.974 177 Q CA 1.668 57.606 55.803 0.224 0.000 0.840 177 Q CB 0.004 28.848 28.738 0.177 0.000 0.898 177 Q HN 0.484 nan 8.270 nan 0.000 0.430 178 I N 0.148 120.913 120.570 0.324 0.000 2.439 178 I HA -0.210 3.959 4.170 -0.002 0.000 0.251 178 I C 2.093 178.403 176.117 0.322 0.000 1.139 178 I CA 1.047 62.538 61.300 0.319 0.000 1.438 178 I CB -1.245 37.023 38.000 0.445 0.000 1.085 178 I HN 0.345 nan 8.210 nan 0.000 0.427 179 Y N 2.324 122.786 120.300 0.271 0.000 2.181 179 Y HA -0.275 4.274 4.550 -0.002 0.000 0.288 179 Y C 2.682 178.685 175.900 0.172 0.000 1.146 179 Y CA 2.329 60.536 58.100 0.179 0.000 1.164 179 Y CB -0.384 38.207 38.460 0.218 0.000 0.982 179 Y HN 0.077 nan 8.280 nan 0.000 0.515 180 T N 1.171 115.900 114.554 0.292 0.000 2.821 180 T HA -0.177 4.171 4.350 -0.002 0.000 0.267 180 T C 1.782 176.520 174.700 0.065 0.000 1.046 180 T CA 1.355 63.565 62.100 0.184 0.000 1.139 180 T CB -0.600 68.400 68.868 0.221 0.000 0.871 180 T HN 0.352 nan 8.240 nan 0.000 0.454 181 L N 0.927 122.198 121.223 0.080 0.000 1.994 181 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 181 L C 2.358 179.231 176.870 0.004 0.000 1.071 181 L CA 1.810 56.678 54.840 0.046 0.000 0.745 181 L CB -0.584 41.520 42.059 0.075 0.000 0.892 181 L HN 0.211 nan 8.230 nan 0.000 0.431 182 M N -1.375 118.232 119.600 0.010 0.000 2.108 182 M HA -0.270 4.208 4.480 -0.002 0.000 0.261 182 M C 2.417 178.552 176.300 -0.275 0.000 1.066 182 M CA 2.136 57.439 55.300 0.006 0.000 1.107 182 M CB -0.863 31.830 32.600 0.155 0.000 1.356 182 M HN 0.487 nan 8.290 nan 0.000 0.406 183 H N -0.060 118.580 119.070 -0.716 0.000 2.353 183 H HA -0.166 4.389 4.556 -0.002 0.000 0.300 183 H C 2.367 177.462 175.328 -0.388 0.000 1.090 183 H CA 1.597 57.054 56.048 -0.984 0.000 1.327 183 H CB 0.125 29.384 29.762 -0.839 0.000 1.383 183 H HN 0.289 nan 8.280 nan 0.000 0.508 184 R N 0.057 120.413 120.500 -0.239 0.000 2.062 184 R HA -0.103 4.236 4.340 -0.002 0.000 0.229 184 R C 1.273 177.508 176.300 -0.109 0.000 1.128 184 R CA 1.943 57.934 56.100 -0.181 0.000 0.960 184 R CB 0.141 30.392 30.300 -0.082 0.000 0.855 184 R HN 0.369 nan 8.270 nan 0.000 0.432 185 D N -0.979 119.392 120.400 -0.049 0.000 2.369 185 D HA 0.069 4.708 4.640 -0.002 0.000 0.231 185 D C 1.877 178.217 176.300 0.067 0.000 0.967 185 D CA 0.860 54.864 54.000 0.006 0.000 0.905 185 D CB 0.115 40.929 40.800 0.023 0.000 1.044 185 D HN 0.066 nan 8.370 nan 0.000 0.487 186 S N 0.268 116.043 115.700 0.125 0.000 2.371 186 S HA -0.025 4.444 4.470 -0.002 0.000 0.221 186 S C 1.642 176.488 174.600 0.410 0.000 1.036 186 S CA 0.077 58.464 58.200 0.313 0.000 0.965 186 S CB -0.106 63.310 63.200 0.360 0.000 0.845 186 S HN 0.146 nan 8.310 nan 0.000 0.475 187 F N 3.570 123.529 119.950 0.015 0.000 2.095 187 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 187 F C -1.339 174.396 175.800 -0.109 0.000 1.104 187 F CA 0.782 58.684 58.000 -0.164 0.000 1.232 187 F CB -1.402 37.170 39.000 -0.714 0.000 0.987 187 F HN 0.182 nan 8.300 nan 0.000 0.475 188 P HA -0.094 nan 4.420 nan 0.000 0.221 188 P C 1.356 178.508 177.300 -0.247 0.000 1.150 188 P CA 1.585 64.490 63.100 -0.324 0.000 0.800 188 P CB -0.118 31.466 31.700 -0.193 0.000 0.787 189 R N -1.970 118.473 120.500 -0.095 0.000 2.153 189 R HA -0.001 4.338 4.340 -0.002 0.000 0.218 189 R C 2.066 178.172 176.300 -0.323 0.000 1.072 189 R CA 0.693 56.772 56.100 -0.035 0.000 0.990 189 R CB -0.794 29.648 30.300 0.238 0.000 0.889 189 R HN 0.188 nan 8.270 nan 0.000 0.452 190 F N 1.691 121.198 119.950 -0.737 0.000 2.134 190 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 190 F C 1.717 177.057 175.800 -0.767 0.000 1.097 190 F CA 1.389 58.660 58.000 -1.214 0.000 1.264 190 F CB -0.190 38.469 39.000 -0.568 0.000 1.001 190 F HN -0.110 nan 8.300 nan 0.000 0.479 191 L N -0.053 120.638 121.223 -0.886 0.000 2.362 191 L HA -0.171 4.167 4.340 -0.002 0.000 0.219 191 L C 1.163 177.728 176.870 -0.509 0.000 1.134 191 L CA 1.393 55.623 54.840 -1.018 0.000 0.807 191 L CB -0.741 40.784 42.059 -0.890 0.000 0.927 191 L HN 0.249 nan 8.230 nan 0.000 0.447 192 N N -0.911 117.568 118.700 -0.368 0.000 2.236 192 N HA 0.008 4.747 4.740 -0.002 0.000 0.196 192 N C 0.504 175.933 175.510 -0.134 0.000 1.114 192 N CA -0.209 52.733 53.050 -0.180 0.000 0.859 192 N CB 0.497 38.909 38.487 -0.125 0.000 0.982 192 N HN 0.201 nan 8.380 nan 0.000 0.493 193 S N -0.391 115.169 115.700 -0.234 0.000 2.593 193 S HA 0.189 4.657 4.470 -0.002 0.000 0.269 193 S C 1.472 176.055 174.600 -0.027 0.000 1.334 193 S CA -0.233 57.905 58.200 -0.103 0.000 1.015 193 S CB 1.244 64.326 63.200 -0.197 0.000 0.912 193 S HN 0.317 nan 8.310 nan 0.000 0.541 194 Q N 1.397 121.225 119.800 0.046 0.000 2.079 194 Q HA 0.019 4.357 4.340 -0.002 0.000 0.200 194 Q C 1.984 178.023 176.000 0.065 0.000 0.974 194 Q CA 1.870 57.701 55.803 0.048 0.000 0.840 194 Q CB -1.261 27.515 28.738 0.062 0.000 0.898 194 Q HN 0.874 nan 8.270 nan 0.000 0.430 195 I N -0.838 119.805 120.570 0.121 0.000 2.118 195 I HA -0.286 3.882 4.170 -0.002 0.000 0.241 195 I C 2.543 178.752 176.117 0.153 0.000 1.070 195 I CA 2.198 63.607 61.300 0.181 0.000 1.327 195 I CB -0.320 37.867 38.000 0.311 0.000 1.034 195 I HN 0.616 nan 8.210 nan 0.000 0.405 196 Y N 1.930 122.125 120.300 -0.176 0.000 2.070 196 Y HA -0.326 4.222 4.550 -0.002 0.000 0.279 196 Y C 2.756 178.621 175.900 -0.058 0.000 1.134 196 Y CA 2.770 60.687 58.100 -0.305 0.000 1.113 196 Y CB -0.869 37.021 38.460 -0.950 0.000 0.981 196 Y HN 0.033 nan 8.280 nan 0.000 0.487 197 K N -0.034 120.269 120.400 -0.163 0.000 2.103 197 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 197 K C 2.447 178.959 176.600 -0.146 0.000 1.048 197 K CA 1.774 57.944 56.287 -0.195 0.000 0.930 197 K CB -1.600 30.870 32.500 -0.049 0.000 0.716 197 K HN 0.506 nan 8.250 nan 0.000 0.444 198 S N -0.961 114.706 115.700 -0.054 0.000 2.383 198 S HA -0.065 4.403 4.470 -0.002 0.000 0.227 198 S C 1.798 176.385 174.600 -0.021 0.000 1.026 198 S CA 1.299 59.487 58.200 -0.020 0.000 0.981 198 S CB -0.446 62.775 63.200 0.035 0.000 0.818 198 S HN 0.595 nan 8.310 nan 0.000 0.472 199 F N 2.493 122.372 119.950 -0.118 0.000 2.102 199 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 199 F C 2.230 177.927 175.800 -0.172 0.000 1.105 199 F CA 1.794 59.741 58.000 -0.088 0.000 1.239 199 F CB -0.542 38.464 39.000 0.010 0.000 0.991 199 F HN 0.165 nan 8.300 nan 0.000 0.474 200 V N -1.077 118.713 119.914 -0.206 0.000 2.427 200 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 200 V C 2.090 178.026 176.094 -0.265 0.000 1.051 200 V CA 2.244 64.370 62.300 -0.291 0.000 1.048 200 V CB -1.026 30.567 31.823 -0.383 0.000 0.666 200 V HN 0.553 nan 8.190 nan 0.000 0.456 201 E N 0.541 120.611 120.200 -0.218 0.000 2.085 201 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 201 E C 2.294 178.788 176.600 -0.177 0.000 0.994 201 E CA 1.662 57.965 56.400 -0.162 0.000 0.801 201 E CB -0.163 29.467 29.700 -0.117 0.000 0.743 201 E HN 0.707 nan 8.360 nan 0.000 0.453 202 S N -0.416 115.147 115.700 -0.228 0.000 2.371 202 S HA -0.126 4.343 4.470 -0.002 0.000 0.224 202 S C 2.081 176.514 174.600 -0.278 0.000 1.029 202 S CA 1.561 59.620 58.200 -0.236 0.000 0.978 202 S CB -0.256 62.791 63.200 -0.255 0.000 0.833 202 S HN 0.583 nan 8.310 nan 0.000 0.466 203 T N 0.061 114.376 114.554 -0.399 0.000 3.035 203 T HA 0.376 4.725 4.350 -0.002 0.000 0.268 203 T C 0.627 175.196 174.700 -0.219 0.000 1.109 203 T CA 0.600 62.494 62.100 -0.344 0.000 1.119 203 T CB -0.179 68.424 68.868 -0.441 0.000 0.900 203 T HN 0.301 nan 8.240 nan 0.000 0.503 204 A N 0.000 122.704 122.820 -0.193 0.000 2.254 204 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 204 A CA 0.000 51.956 52.037 -0.136 0.000 0.836 204 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486