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 3bdw_1_C DATA FIRST_RESID 58 DATA SEQUENCE cCScQEKWVG YRcNcYFISS EQKTWNESRH LcASQKSSLL QLQNTDELDF DATA SEQUENCE MSSSQQFYWI GLSYSEEHTA WLWENGSALS QYLFPSFETF NTKNcIAYNP DATA SEQUENCE NGNALDEScE DKNRYIcKQQ LI 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 58 c HA 0.000 nan 4.570 nan 0.000 0.325 58 c C 0.000 174.073 174.090 -0.028 0.000 1.270 58 c CA 0.000 56.309 56.329 -0.033 0.000 1.963 58 c CB 0.000 42.494 42.510 -0.027 0.000 2.134 59 C N 2.130 121.415 119.300 -0.024 0.000 2.874 59 C HA 0.505 4.981 4.460 0.026 0.000 0.523 59 C C 1.540 176.511 174.990 -0.032 0.000 1.234 59 C CA 0.320 59.327 59.018 -0.019 0.000 1.485 59 C CB -2.238 25.495 27.740 -0.012 0.000 1.916 59 C HN 0.642 nan 8.230 nan 0.000 0.630 60 S N -0.142 115.529 115.700 -0.048 0.000 3.164 60 S HA 0.303 4.788 4.470 0.026 0.000 0.198 60 S C 0.727 175.277 174.600 -0.083 0.000 1.108 60 S CA 0.458 58.612 58.200 -0.077 0.000 1.501 60 S CB 0.131 63.269 63.200 -0.104 0.000 0.788 60 S HN 0.832 nan 8.310 nan 0.000 0.552 61 c N 2.004 120.512 118.600 -0.153 0.000 4.689 61 c HA -0.030 4.556 4.570 0.026 0.000 0.305 61 c C 0.213 174.201 174.090 -0.170 0.000 1.194 61 c CA -0.191 56.044 56.329 -0.156 0.000 2.314 61 c CB -3.105 39.424 42.510 0.032 0.000 1.188 61 c HN 0.865 nan 8.230 nan 0.000 0.746 62 Q N 0.252 119.868 119.800 -0.306 0.000 0.776 62 Q HA -0.247 4.108 4.340 0.026 0.000 0.434 62 Q C 0.445 176.447 176.000 0.003 0.000 1.059 62 Q CA 2.059 57.745 55.803 -0.196 0.000 0.342 62 Q CB -0.324 28.216 28.738 -0.331 0.000 5.464 62 Q HN 1.029 nan 8.270 nan 0.000 0.413 63 E N 0.704 120.948 120.200 0.073 0.000 2.249 63 E HA 0.392 4.757 4.350 0.026 0.000 0.280 63 E C -0.485 176.261 176.600 0.243 0.000 1.016 63 E CA -0.356 56.118 56.400 0.124 0.000 0.830 63 E CB 0.913 30.665 29.700 0.087 0.000 1.081 63 E HN 0.475 nan 8.360 nan 0.000 0.395 64 K N 0.977 121.511 120.400 0.224 0.000 3.339 64 K HA -0.159 4.176 4.320 0.026 0.000 0.299 64 K C -1.083 175.734 176.600 0.361 0.000 1.270 64 K CA 0.882 57.312 56.287 0.237 0.000 0.875 64 K CB -1.466 31.151 32.500 0.195 0.000 1.298 64 K HN 0.531 nan 8.250 nan 0.000 0.485 65 W N 0.965 122.339 121.300 0.124 0.000 2.359 65 W HA 0.440 5.099 4.660 -0.001 0.000 0.344 65 W C 0.605 177.169 176.519 0.075 0.000 1.170 65 W CA -0.717 56.718 57.345 0.151 0.000 1.296 65 W CB 0.745 30.286 29.460 0.136 0.000 1.197 65 W HN -0.018 nan 8.180 nan 0.000 0.618 66 V N 1.368 121.439 119.914 0.262 0.000 2.427 66 V HA 0.923 5.058 4.120 0.026 0.000 0.286 66 V C -0.030 176.160 176.094 0.160 0.000 1.034 66 V CA -0.690 61.666 62.300 0.093 0.000 0.893 66 V CB 0.814 32.567 31.823 -0.116 0.000 0.982 66 V HN 0.628 nan 8.190 nan 0.000 0.452 67 G N 4.594 113.449 108.800 0.091 0.000 2.356 67 G HA2 0.614 4.589 3.960 0.026 0.000 0.322 67 G HA3 0.614 4.589 3.960 0.026 0.000 0.322 67 G C -1.564 173.430 174.900 0.158 0.000 1.125 67 G CA -0.553 44.620 45.100 0.122 0.000 0.885 67 G HN 1.361 nan 8.290 nan 0.000 0.467 68 Y N 2.346 122.685 120.300 0.064 0.000 2.314 68 Y HA 0.337 4.901 4.550 0.023 0.000 0.317 68 Y C 0.420 176.410 175.900 0.150 0.000 1.234 68 Y CA -1.224 56.914 58.100 0.064 0.000 1.111 68 Y CB 1.041 39.483 38.460 -0.030 0.000 1.283 68 Y HN 0.721 nan 8.280 nan 0.000 0.418 69 R N 3.625 123.931 120.500 -0.322 0.000 3.422 69 R HA -0.249 4.107 4.340 0.026 0.000 0.267 69 R C 0.418 176.652 176.300 -0.110 0.000 1.074 69 R CA 0.972 56.895 56.100 -0.295 0.000 0.718 69 R CB -2.322 27.717 30.300 -0.435 0.000 1.157 69 R HN 1.243 nan 8.270 nan 0.000 0.440 70 c N -0.470 118.094 118.600 -0.060 0.000 4.274 70 c HA -0.208 4.378 4.570 0.026 0.000 0.297 70 c C 0.342 174.402 174.090 -0.051 0.000 1.446 70 c CA 1.064 57.367 56.329 -0.043 0.000 2.016 70 c CB -1.544 40.937 42.510 -0.049 0.000 1.273 70 c HN 0.665 nan 8.230 nan 0.000 0.782 71 N N -0.733 117.942 118.700 -0.040 0.000 2.453 71 N HA 0.751 5.507 4.740 0.026 0.000 0.290 71 N C -0.709 174.717 175.510 -0.140 0.000 1.250 71 N CA -0.126 52.840 53.050 -0.140 0.000 0.815 71 N CB 1.438 39.771 38.487 -0.257 0.000 1.381 71 N HN 0.407 nan 8.380 nan 0.000 0.510 72 c N 1.151 119.614 118.600 -0.229 0.000 2.408 72 c HA 0.578 5.163 4.570 0.026 0.000 0.321 72 c C -0.914 173.181 174.090 0.008 0.000 1.245 72 c CA -0.814 55.522 56.329 0.013 0.000 1.523 72 c CB -0.741 41.827 42.510 0.096 0.000 2.178 72 c HN 0.575 nan 8.230 nan 0.000 0.488 73 Y N 0.960 121.496 120.300 0.393 0.000 2.446 73 Y HA 0.615 5.182 4.550 0.028 0.000 0.345 73 Y C -0.359 175.532 175.900 -0.016 0.000 0.984 73 Y CA -0.852 57.392 58.100 0.241 0.000 1.058 73 Y CB 1.433 40.009 38.460 0.192 0.000 1.220 73 Y HN 0.686 nan 8.280 nan 0.000 0.455 74 F N 4.868 124.537 119.950 -0.468 0.000 2.445 74 F HA 0.607 5.156 4.527 0.037 0.000 0.348 74 F C -1.582 173.941 175.800 -0.462 0.000 1.125 74 F CA -1.040 56.415 58.000 -0.908 0.000 0.983 74 F CB 0.578 38.422 39.000 -1.928 0.000 1.198 74 F HN 0.222 nan 8.300 nan 0.000 0.436 75 I N 5.645 125.717 120.570 -0.829 0.000 2.312 75 I HA 0.229 4.415 4.170 0.026 0.000 0.290 75 I C 0.340 175.912 176.117 -0.909 0.000 1.008 75 I CA -0.511 60.373 61.300 -0.694 0.000 1.226 75 I CB 0.759 38.483 38.000 -0.460 0.000 1.371 75 I HN 0.638 nan 8.210 nan 0.000 0.468 76 S N 4.120 119.334 115.700 -0.810 0.000 2.592 76 S HA 0.326 4.811 4.470 0.026 0.000 0.271 76 S C 0.800 175.203 174.600 -0.328 0.000 1.326 76 S CA -0.407 57.329 58.200 -0.774 0.000 1.024 76 S CB 1.432 63.991 63.200 -1.068 0.000 0.921 76 S HN 0.555 nan 8.310 nan 0.000 0.527 77 S N 0.541 116.099 115.700 -0.235 0.000 2.497 77 S HA 0.177 4.663 4.470 0.026 0.000 0.221 77 S C 0.576 175.152 174.600 -0.040 0.000 1.037 77 S CA -0.236 57.901 58.200 -0.105 0.000 0.920 77 S CB -0.193 62.960 63.200 -0.078 0.000 0.800 77 S HN 0.872 nan 8.310 nan 0.000 0.505 78 E N 1.773 121.974 120.200 0.001 0.000 2.354 78 E HA 0.148 4.514 4.350 0.026 0.000 0.269 78 E C -0.754 175.944 176.600 0.163 0.000 1.036 78 E CA -0.027 56.438 56.400 0.107 0.000 0.876 78 E CB 0.491 30.312 29.700 0.203 0.000 1.009 78 E HN 0.290 nan 8.360 nan 0.000 0.416 79 Q N 3.138 123.039 119.800 0.169 0.000 2.333 79 Q HA 0.360 4.716 4.340 0.026 0.000 0.265 79 Q C -0.788 175.366 176.000 0.258 0.000 0.989 79 Q CA -0.730 55.193 55.803 0.199 0.000 0.842 79 Q CB 1.698 30.494 28.738 0.096 0.000 1.262 79 Q HN 0.212 nan 8.270 nan 0.000 0.451 80 K N 1.067 121.686 120.400 0.365 0.000 2.466 80 K HA 0.467 4.802 4.320 0.026 0.000 0.260 80 K C -0.271 176.567 176.600 0.397 0.000 1.011 80 K CA -0.832 55.636 56.287 0.302 0.000 0.871 80 K CB 1.758 34.380 32.500 0.205 0.000 1.404 80 K HN 0.433 nan 8.250 nan 0.000 0.450 81 T N 0.470 115.179 114.554 0.259 0.000 2.802 81 T HA -0.018 4.348 4.350 0.026 0.000 0.305 81 T C 0.952 175.659 174.700 0.012 0.000 1.053 81 T CA 0.217 62.460 62.100 0.238 0.000 1.058 81 T CB 0.216 69.166 68.868 0.137 0.000 0.988 81 T HN 0.585 nan 8.240 nan 0.000 0.539 82 W N 2.499 123.474 121.300 -0.543 0.000 2.355 82 W HA -0.137 4.569 4.660 0.077 0.000 0.309 82 W C 2.148 178.396 176.519 -0.451 0.000 1.206 82 W CA 1.345 58.094 57.345 -0.993 0.000 1.284 82 W CB -0.435 28.254 29.460 -1.286 0.000 1.145 82 W HN 0.735 nan 8.180 nan 0.000 0.502 83 N N 0.128 118.744 118.700 -0.141 0.000 2.120 83 N HA -0.180 4.575 4.740 0.026 0.000 0.188 83 N C 1.574 176.927 175.510 -0.261 0.000 1.024 83 N CA 2.022 54.920 53.050 -0.253 0.000 0.852 83 N CB -0.316 38.204 38.487 0.055 0.000 1.003 83 N HN 0.288 nan 8.380 nan 0.000 0.424 84 E N -0.529 119.613 120.200 -0.098 0.000 2.110 84 E HA -0.087 4.278 4.350 0.026 0.000 0.193 84 E C 1.757 178.220 176.600 -0.229 0.000 0.988 84 E CA 0.986 57.360 56.400 -0.043 0.000 0.804 84 E CB 0.023 29.729 29.700 0.011 0.000 0.745 84 E HN 0.274 nan 8.360 nan 0.000 0.458 85 S N 0.654 116.121 115.700 -0.390 0.000 2.368 85 S HA -0.163 4.323 4.470 0.026 0.000 0.224 85 S C 1.880 176.134 174.600 -0.577 0.000 1.029 85 S CA 0.918 58.713 58.200 -0.676 0.000 0.988 85 S CB -0.175 62.746 63.200 -0.464 0.000 0.838 85 S HN 0.212 nan 8.310 nan 0.000 0.462 86 R N 0.425 120.520 120.500 -0.676 0.000 2.105 86 R HA -0.145 4.211 4.340 0.026 0.000 0.239 86 R C 2.034 178.051 176.300 -0.471 0.000 1.135 86 R CA 1.468 57.154 56.100 -0.691 0.000 0.967 86 R CB -0.214 29.449 30.300 -1.062 0.000 0.861 86 R HN 0.473 nan 8.270 nan 0.000 0.442 87 H N 0.022 118.942 119.070 -0.251 0.000 2.415 87 H HA -0.015 4.525 4.556 -0.028 0.000 0.297 87 H C 2.192 177.446 175.328 -0.123 0.000 1.048 87 H CA 1.158 57.116 56.048 -0.150 0.000 1.365 87 H CB -0.071 29.622 29.762 -0.116 0.000 1.421 87 H HN 0.201 nan 8.280 nan 0.000 0.533 88 L N -0.058 121.130 121.223 -0.058 0.000 2.012 88 L HA -0.210 4.146 4.340 0.026 0.000 0.210 88 L C 2.807 179.667 176.870 -0.018 0.000 1.073 88 L CA 1.157 55.962 54.840 -0.059 0.000 0.748 88 L CB -0.471 41.501 42.059 -0.146 0.000 0.891 88 L HN 0.256 nan 8.230 nan 0.000 0.431 89 c N -0.418 118.158 118.600 -0.040 0.000 2.429 89 c HA -0.166 4.420 4.570 0.026 0.000 0.277 89 c C 3.137 177.261 174.090 0.056 0.000 1.262 89 c CA 0.648 57.019 56.329 0.070 0.000 1.733 89 c CB -1.201 41.353 42.510 0.074 0.000 2.010 89 c HN 0.630 nan 8.230 nan 0.000 0.483 90 A N 1.217 124.041 122.820 0.007 0.000 1.972 90 A HA -0.168 4.167 4.320 0.026 0.000 0.219 90 A C 2.297 179.897 177.584 0.027 0.000 1.169 90 A CA 2.277 54.327 52.037 0.020 0.000 0.635 90 A CB -0.821 18.195 19.000 0.027 0.000 0.810 90 A HN 0.727 nan 8.150 nan 0.000 0.446 91 S N -0.926 114.791 115.700 0.028 0.000 2.447 91 S HA -0.120 4.365 4.470 0.026 0.000 0.233 91 S C 1.411 176.018 174.600 0.011 0.000 1.006 91 S CA 1.134 59.344 58.200 0.017 0.000 0.957 91 S CB -0.241 62.968 63.200 0.016 0.000 0.773 91 S HN 0.554 nan 8.310 nan 0.000 0.507 92 Q N 0.973 120.792 119.800 0.033 0.000 2.280 92 Q HA 0.262 4.617 4.340 0.026 0.000 0.202 92 Q C -0.410 175.576 176.000 -0.024 0.000 0.903 92 Q CA 0.088 55.910 55.803 0.031 0.000 0.948 92 Q CB -0.214 28.633 28.738 0.181 0.000 1.058 92 Q HN 0.686 nan 8.270 nan 0.000 0.493 93 K N 0.834 121.226 120.400 -0.013 0.000 3.244 93 K HA -0.161 4.175 4.320 0.026 0.000 0.270 93 K C -0.369 176.217 176.600 -0.023 0.000 1.016 93 K CA 0.726 56.994 56.287 -0.032 0.000 0.754 93 K CB -1.946 30.511 32.500 -0.072 0.000 1.326 93 K HN 0.467 nan 8.250 nan 0.000 0.465 94 S N -2.454 113.272 115.700 0.044 0.000 2.705 94 S HA 0.746 5.231 4.470 0.026 0.000 0.280 94 S C -0.529 174.125 174.600 0.091 0.000 1.174 94 S CA -0.956 57.297 58.200 0.090 0.000 0.823 94 S CB 2.361 65.707 63.200 0.244 0.000 1.162 94 S HN 0.026 nan 8.310 nan 0.000 0.487 95 S N 0.381 116.141 115.700 0.100 0.000 2.621 95 S HA 0.652 5.137 4.470 0.026 0.000 0.302 95 S C -0.756 173.917 174.600 0.121 0.000 1.093 95 S CA -0.637 57.612 58.200 0.082 0.000 1.017 95 S CB 1.047 64.288 63.200 0.069 0.000 1.077 95 S HN 0.699 nan 8.310 nan 0.000 0.517 96 L N 2.631 123.909 121.223 0.091 0.000 2.490 96 L HA 0.244 4.599 4.340 0.026 0.000 0.274 96 L C -0.189 176.808 176.870 0.212 0.000 1.201 96 L CA -0.292 54.636 54.840 0.146 0.000 0.869 96 L CB -0.151 41.932 42.059 0.040 0.000 1.123 96 L HN 0.631 nan 8.230 nan 0.000 0.484 97 L N 4.852 126.227 121.223 0.253 0.000 2.737 97 L HA -0.086 4.269 4.340 0.026 0.000 0.279 97 L C 0.239 177.171 176.870 0.103 0.000 1.200 97 L CA 1.050 56.013 54.840 0.205 0.000 0.952 97 L CB -0.258 41.951 42.059 0.251 0.000 1.240 97 L HN 0.804 nan 8.230 nan 0.000 0.486 98 Q N 5.367 125.074 119.800 -0.154 0.000 2.322 98 Q HA 0.352 4.708 4.340 0.026 0.000 0.256 98 Q C -1.175 174.351 176.000 -0.791 0.000 0.960 98 Q CA -0.522 54.783 55.803 -0.829 0.000 0.934 98 Q CB 0.824 29.155 28.738 -0.679 0.000 1.200 98 Q HN 0.769 nan 8.270 nan 0.000 0.435 99 L N 4.875 125.448 121.223 -1.083 0.000 2.260 99 L HA 0.158 4.514 4.340 0.026 0.000 0.289 99 L C 0.904 177.532 176.870 -0.403 0.000 1.057 99 L CA -0.247 54.324 54.840 -0.449 0.000 0.811 99 L CB 1.319 43.263 42.059 -0.191 0.000 1.184 99 L HN 0.815 nan 8.230 nan 0.000 0.429 100 Q N 2.597 122.253 119.800 -0.239 0.000 2.339 100 Q HA 0.073 4.428 4.340 0.026 0.000 0.205 100 Q C -0.393 175.556 176.000 -0.085 0.000 0.925 100 Q CA 0.437 56.151 55.803 -0.149 0.000 0.898 100 Q CB 0.471 29.144 28.738 -0.109 0.000 1.013 100 Q HN 0.850 nan 8.270 nan 0.000 0.504 101 N N -2.496 116.158 118.700 -0.078 0.000 3.348 101 N HA -0.004 4.752 4.740 0.026 0.000 0.233 101 N C 0.202 175.694 175.510 -0.029 0.000 1.440 101 N CA 0.108 53.123 53.050 -0.058 0.000 0.887 101 N CB 0.215 38.688 38.487 -0.024 0.000 1.410 101 N HN -0.156 nan 8.380 nan 0.000 0.502 102 T N -4.076 110.479 114.554 0.001 0.000 2.915 102 T HA -0.081 4.285 4.350 0.026 0.000 0.269 102 T C 0.570 175.309 174.700 0.065 0.000 1.071 102 T CA 1.399 63.543 62.100 0.072 0.000 1.132 102 T CB -0.509 68.433 68.868 0.123 0.000 0.878 102 T HN 0.479 nan 8.240 nan 0.000 0.479 103 D N 1.419 121.851 120.400 0.053 0.000 2.309 103 D HA -0.056 4.600 4.640 0.026 0.000 0.212 103 D C 1.891 178.271 176.300 0.132 0.000 0.968 103 D CA 0.692 54.737 54.000 0.075 0.000 0.882 103 D CB -0.352 40.490 40.800 0.070 0.000 0.918 103 D HN 0.678 nan 8.370 nan 0.000 0.503 104 E N 0.107 120.371 120.200 0.107 0.000 2.118 104 E HA -0.120 4.245 4.350 0.026 0.000 0.195 104 E C 0.815 177.506 176.600 0.151 0.000 0.992 104 E CA 0.699 57.199 56.400 0.166 0.000 0.804 104 E CB 0.102 29.863 29.700 0.103 0.000 0.741 104 E HN 0.257 nan 8.360 nan 0.000 0.458 105 L N 1.050 122.221 121.223 -0.087 0.000 3.094 105 L HA 0.154 4.510 4.340 0.026 0.000 0.254 105 L C 0.733 177.276 176.870 -0.544 0.000 1.298 105 L CA -0.474 54.050 54.840 -0.527 0.000 1.050 105 L CB 0.345 42.109 42.059 -0.493 0.000 1.420 105 L HN 0.049 nan 8.230 nan 0.000 0.548 106 D N 1.706 121.973 120.400 -0.223 0.000 2.104 106 D HA -0.263 4.392 4.640 0.026 0.000 0.194 106 D C 2.034 178.164 176.300 -0.284 0.000 0.994 106 D CA 1.782 55.690 54.000 -0.153 0.000 0.830 106 D CB 0.043 40.872 40.800 0.049 0.000 0.959 106 D HN 0.455 nan 8.370 nan 0.000 0.452 107 F N -0.466 119.253 119.950 -0.385 0.000 2.346 107 F HA -0.057 4.483 4.527 0.022 0.000 0.301 107 F C 1.840 177.482 175.800 -0.264 0.000 1.070 107 F CA 0.669 58.431 58.000 -0.397 0.000 1.407 107 F CB -0.658 37.963 39.000 -0.631 0.000 1.072 107 F HN -0.015 nan 8.300 nan 0.000 0.543 108 M N 0.976 120.083 119.600 -0.821 0.000 2.589 108 M HA 0.175 4.670 4.480 0.026 0.000 0.344 108 M C 1.391 177.467 176.300 -0.374 0.000 1.168 108 M CA 0.187 55.143 55.300 -0.573 0.000 0.956 108 M CB -0.064 32.007 32.600 -0.883 0.000 1.370 108 M HN 0.241 nan 8.290 nan 0.000 0.518 109 S N -1.064 114.461 115.700 -0.292 0.000 2.474 109 S HA -0.087 4.399 4.470 0.026 0.000 0.235 109 S C 1.669 176.171 174.600 -0.163 0.000 0.997 109 S CA 1.184 59.260 58.200 -0.206 0.000 0.949 109 S CB -0.568 62.545 63.200 -0.144 0.000 0.766 109 S HN 0.656 nan 8.310 nan 0.000 0.517 110 S N 1.025 116.639 115.700 -0.144 0.000 2.527 110 S HA 0.136 4.622 4.470 0.026 0.000 0.222 110 S C 0.899 175.425 174.600 -0.124 0.000 0.985 110 S CA 0.207 58.339 58.200 -0.114 0.000 0.921 110 S CB -0.601 62.547 63.200 -0.086 0.000 0.772 110 S HN 0.482 nan 8.310 nan 0.000 0.529 111 S N 1.957 117.570 115.700 -0.144 0.000 2.558 111 S HA 0.090 4.575 4.470 0.026 0.000 0.288 111 S C 0.209 174.703 174.600 -0.176 0.000 1.318 111 S CA -0.388 57.733 58.200 -0.131 0.000 1.056 111 S CB 0.413 63.558 63.200 -0.092 0.000 0.853 111 S HN 0.593 nan 8.310 nan 0.000 0.505 112 Q N 2.705 122.406 119.800 -0.164 0.000 2.354 112 Q HA 0.412 4.768 4.340 0.026 0.000 0.372 112 Q C -0.690 175.174 176.000 -0.227 0.000 0.923 112 Q CA -0.285 55.394 55.803 -0.208 0.000 1.123 112 Q CB 0.329 28.989 28.738 -0.131 0.000 1.298 112 Q HN 0.553 nan 8.270 nan 0.000 0.419 113 Q N 0.600 120.227 119.800 -0.288 0.000 2.309 113 Q HA 0.470 4.826 4.340 0.026 0.000 0.264 113 Q C -0.921 174.745 176.000 -0.556 0.000 1.008 113 Q CA -0.631 54.948 55.803 -0.373 0.000 0.853 113 Q CB 1.602 30.058 28.738 -0.471 0.000 1.314 113 Q HN 0.311 nan 8.270 nan 0.000 0.448 114 F N 1.398 121.083 119.950 -0.443 0.000 2.394 114 F HA 0.367 4.908 4.527 0.023 0.000 0.340 114 F C -0.420 175.060 175.800 -0.534 0.000 1.105 114 F CA -0.309 57.476 58.000 -0.359 0.000 1.124 114 F CB 0.769 39.586 39.000 -0.306 0.000 1.145 114 F HN 0.369 nan 8.300 nan 0.000 0.505 115 Y N 0.593 120.936 120.300 0.071 0.000 2.391 115 Y HA 0.256 4.820 4.550 0.023 0.000 0.341 115 Y C -0.667 175.389 175.900 0.259 0.000 0.965 115 Y CA -1.588 56.577 58.100 0.108 0.000 1.067 115 Y CB 1.020 39.553 38.460 0.121 0.000 1.199 115 Y HN 0.549 nan 8.280 nan 0.000 0.450 116 W N 5.827 127.374 121.300 0.413 0.000 2.343 116 W HA 0.250 4.931 4.660 0.035 0.000 0.337 116 W C 0.304 177.085 176.519 0.436 0.000 1.320 116 W CA -0.232 57.365 57.345 0.420 0.000 1.290 116 W CB 0.291 29.990 29.460 0.400 0.000 1.206 116 W HN 0.372 nan 8.180 nan 0.000 0.565 117 I N 0.112 121.136 120.570 0.756 0.000 3.133 117 I HA 0.742 4.928 4.170 0.026 0.000 0.311 117 I C 1.060 177.590 176.117 0.687 0.000 1.072 117 I CA -1.269 60.407 61.300 0.627 0.000 1.015 117 I CB 1.476 39.831 38.000 0.591 0.000 1.233 117 I HN 0.474 nan 8.210 nan 0.000 0.473 118 G N 1.974 111.185 108.800 0.686 0.000 3.332 118 G HA2 0.270 4.245 3.960 0.026 0.000 0.242 118 G HA3 0.270 4.245 3.960 0.026 0.000 0.242 118 G C -0.192 175.161 174.900 0.754 0.000 1.276 118 G CA 0.035 45.536 45.100 0.668 0.000 0.988 118 G HN 0.357 nan 8.290 nan 0.000 0.517 119 L N 2.303 123.874 121.223 0.581 0.000 2.272 119 L HA 0.650 5.006 4.340 0.026 0.000 0.289 119 L C -0.014 177.018 176.870 0.270 0.000 1.032 119 L CA -0.597 54.346 54.840 0.173 0.000 0.810 119 L CB 1.539 43.478 42.059 -0.200 0.000 1.205 119 L HN 0.080 nan 8.230 nan 0.000 0.422 120 S N 3.200 119.043 115.700 0.238 0.000 2.595 120 S HA 0.500 4.985 4.470 0.026 0.000 0.281 120 S C -0.859 173.749 174.600 0.013 0.000 1.117 120 S CA -0.771 57.490 58.200 0.101 0.000 0.873 120 S CB 1.001 64.094 63.200 -0.178 0.000 1.108 120 S HN 0.437 nan 8.310 nan 0.000 0.477 121 Y N 1.652 121.637 120.300 -0.525 0.000 2.346 121 Y HA 0.533 5.098 4.550 0.025 0.000 0.330 121 Y C 0.405 176.068 175.900 -0.395 0.000 1.178 121 Y CA 0.268 57.862 58.100 -0.843 0.000 1.331 121 Y CB 1.151 38.836 38.460 -1.291 0.000 1.253 121 Y HN 0.825 nan 8.280 nan 0.000 0.529 122 S N 5.164 120.362 115.700 -0.838 0.000 2.566 122 S HA 0.247 4.732 4.470 0.026 0.000 0.324 122 S C 0.578 174.816 174.600 -0.604 0.000 1.081 122 S CA -0.749 57.177 58.200 -0.457 0.000 1.105 122 S CB 0.488 63.598 63.200 -0.150 0.000 0.981 122 S HN 0.861 nan 8.310 nan 0.000 0.464 123 E N 3.043 123.078 120.200 -0.274 0.000 2.097 123 E HA -0.162 4.204 4.350 0.026 0.000 0.196 123 E C 1.476 177.980 176.600 -0.160 0.000 1.000 123 E CA 1.147 57.472 56.400 -0.125 0.000 0.804 123 E CB 0.013 29.698 29.700 -0.025 0.000 0.740 123 E HN 0.722 nan 8.360 nan 0.000 0.454 124 E N 0.286 120.382 120.200 -0.174 0.000 2.058 124 E HA -0.176 4.190 4.350 0.026 0.000 0.194 124 E C 1.705 178.107 176.600 -0.331 0.000 0.997 124 E CA 1.225 57.476 56.400 -0.249 0.000 0.801 124 E CB -0.232 29.273 29.700 -0.324 0.000 0.746 124 E HN 0.474 nan 8.360 nan 0.000 0.450 125 H N -0.883 118.072 119.070 -0.192 0.000 2.539 125 H HA 0.082 4.654 4.556 0.026 0.000 0.269 125 H C 0.240 175.450 175.328 -0.196 0.000 0.980 125 H CA 0.933 56.880 56.048 -0.167 0.000 1.152 125 H CB 0.216 29.880 29.762 -0.164 0.000 1.407 125 H HN 0.072 nan 8.280 nan 0.000 0.564 126 T N -1.173 113.268 114.554 -0.189 0.000 4.040 126 T HA -0.225 4.140 4.350 0.026 0.000 0.341 126 T C 0.358 174.962 174.700 -0.159 0.000 0.758 126 T CA 0.538 62.555 62.100 -0.139 0.000 1.893 126 T CB -2.215 66.663 68.868 0.017 0.000 1.886 126 T HN 0.625 nan 8.240 nan 0.000 0.833 127 A N -0.777 121.752 122.820 -0.484 0.000 2.594 127 A HA 0.704 5.039 4.320 0.026 0.000 0.291 127 A C -1.181 176.168 177.584 -0.392 0.000 1.105 127 A CA -1.330 50.599 52.037 -0.181 0.000 0.694 127 A CB 0.898 19.895 19.000 -0.006 0.000 1.291 127 A HN 0.334 nan 8.150 nan 0.000 0.410 128 W N 0.788 122.110 121.300 0.037 0.000 2.316 128 W HA 0.621 5.293 4.660 0.019 0.000 0.311 128 W C -0.208 176.207 176.519 -0.172 0.000 1.217 128 W CA 0.087 57.440 57.345 0.013 0.000 1.199 128 W CB 0.900 30.454 29.460 0.157 0.000 1.202 128 W HN 0.473 nan 8.180 nan 0.000 0.528 129 L N 1.997 123.202 121.223 -0.030 0.000 2.350 129 L HA 0.559 4.915 4.340 0.026 0.000 0.260 129 L C -0.417 176.368 176.870 -0.140 0.000 1.015 129 L CA -1.238 53.519 54.840 -0.140 0.000 0.821 129 L CB 1.402 43.385 42.059 -0.127 0.000 1.370 129 L HN 0.425 nan 8.230 nan 0.000 0.416 130 W N 0.333 121.715 121.300 0.136 0.000 2.086 130 W HA 0.226 4.894 4.660 0.013 0.000 0.355 130 W C 1.422 178.018 176.519 0.128 0.000 1.313 130 W CA -0.311 57.127 57.345 0.155 0.000 1.358 130 W CB 0.434 29.966 29.460 0.119 0.000 1.166 130 W HN 0.537 nan 8.180 nan 0.000 0.630 131 E N 0.307 120.764 120.200 0.429 0.000 2.265 131 E HA -0.225 4.140 4.350 0.026 0.000 0.196 131 E C 1.514 178.223 176.600 0.182 0.000 0.996 131 E CA 1.396 57.952 56.400 0.260 0.000 0.832 131 E CB -0.272 29.552 29.700 0.207 0.000 0.756 131 E HN 0.602 nan 8.360 nan 0.000 0.491 132 N N -1.015 117.803 118.700 0.196 0.000 2.494 132 N HA -0.032 4.724 4.740 0.026 0.000 0.182 132 N C 1.394 176.968 175.510 0.107 0.000 1.076 132 N CA 0.635 53.761 53.050 0.125 0.000 0.908 132 N CB 0.510 39.056 38.487 0.099 0.000 0.967 132 N HN 0.104 nan 8.380 nan 0.000 0.449 133 G N 0.381 109.257 108.800 0.126 0.000 2.238 133 G HA2 -0.311 3.665 3.960 0.026 0.000 0.217 133 G HA3 -0.311 3.665 3.960 0.026 0.000 0.217 133 G C 0.153 175.070 174.900 0.029 0.000 0.996 133 G CA 0.126 45.251 45.100 0.042 0.000 0.632 133 G HN 0.627 nan 8.290 nan 0.000 0.503 134 S N 0.688 116.464 115.700 0.127 0.000 2.572 134 S HA 0.689 5.174 4.470 0.026 0.000 0.279 134 S C 0.729 175.433 174.600 0.175 0.000 1.341 134 S CA 0.442 58.729 58.200 0.145 0.000 1.043 134 S CB 1.836 65.144 63.200 0.180 0.000 0.887 134 S HN 1.873 nan 8.310 nan 0.000 0.516 135 A N 1.679 124.555 122.820 0.094 0.000 2.332 135 A HA 0.554 4.889 4.320 0.026 0.000 0.258 135 A C -0.054 177.580 177.584 0.084 0.000 1.087 135 A CA -0.726 51.330 52.037 0.031 0.000 0.802 135 A CB 0.045 19.044 19.000 -0.001 0.000 1.042 135 A HN 0.932 nan 8.150 nan 0.000 0.489 136 L N 1.428 122.627 121.223 -0.039 0.000 2.380 136 L HA 0.394 4.749 4.340 0.026 0.000 0.273 136 L C 0.822 177.636 176.870 -0.094 0.000 1.138 136 L CA 0.508 55.318 54.840 -0.051 0.000 0.832 136 L CB 1.172 43.139 42.059 -0.152 0.000 1.124 136 L HN 0.694 nan 8.230 nan 0.000 0.454 137 S N 2.678 118.326 115.700 -0.086 0.000 2.576 137 S HA 0.114 4.600 4.470 0.026 0.000 0.276 137 S C 0.907 175.256 174.600 -0.419 0.000 1.339 137 S CA -0.111 57.970 58.200 -0.198 0.000 1.039 137 S CB 0.790 63.923 63.200 -0.111 0.000 0.902 137 S HN 0.856 nan 8.310 nan 0.000 0.516 138 Q N 2.263 121.733 119.800 -0.551 0.000 2.119 138 Q HA -0.116 4.240 4.340 0.026 0.000 0.201 138 Q C 0.971 176.675 176.000 -0.493 0.000 0.972 138 Q CA 1.616 56.964 55.803 -0.758 0.000 0.847 138 Q CB -0.210 28.176 28.738 -0.586 0.000 0.903 138 Q HN 0.916 nan 8.270 nan 0.000 0.433 139 Y N 0.350 120.541 120.300 -0.183 0.000 2.516 139 Y HA -0.078 4.488 4.550 0.026 0.000 0.291 139 Y C 1.923 177.737 175.900 -0.143 0.000 1.131 139 Y CA 0.141 58.176 58.100 -0.108 0.000 1.281 139 Y CB -0.396 38.026 38.460 -0.064 0.000 1.013 139 Y HN 0.133 nan 8.280 nan 0.000 0.554 140 L N -0.912 120.228 121.223 -0.138 0.000 1.970 140 L HA -0.161 4.194 4.340 0.026 0.000 0.212 140 L C -0.188 176.450 176.870 -0.387 0.000 1.071 140 L CA 1.706 56.337 54.840 -0.349 0.000 0.751 140 L CB -0.194 41.521 42.059 -0.574 0.000 0.889 140 L HN 0.051 nan 8.230 nan 0.000 0.432 141 F N -0.380 119.568 119.950 -0.003 0.000 2.403 141 F HA 0.355 4.896 4.527 0.022 0.000 0.355 141 F C -1.636 174.175 175.800 0.019 0.000 1.119 141 F CA -2.652 55.381 58.000 0.055 0.000 1.007 141 F CB 0.434 39.501 39.000 0.112 0.000 1.194 141 F HN -0.092 nan 8.300 nan 0.000 0.443 142 P HA -0.063 nan 4.420 nan 0.000 0.221 142 P C 1.249 178.669 177.300 0.200 0.000 1.155 142 P CA 0.972 64.212 63.100 0.233 0.000 0.812 142 P CB 0.128 31.936 31.700 0.181 0.000 0.801 143 S N -0.167 115.586 115.700 0.089 0.000 2.603 143 S HA -0.125 4.361 4.470 0.026 0.000 0.229 143 S C 1.587 175.926 174.600 -0.435 0.000 0.972 143 S CA 0.332 58.487 58.200 -0.076 0.000 0.935 143 S CB -1.761 61.453 63.200 0.024 0.000 0.769 143 S HN 0.203 nan 8.310 nan 0.000 0.536 144 F N 2.435 121.898 119.950 -0.812 0.000 2.236 144 F HA -0.044 4.498 4.527 0.025 0.000 0.302 144 F C 1.872 177.283 175.800 -0.647 0.000 1.073 144 F CA 0.978 58.141 58.000 -1.394 0.000 1.336 144 F CB -0.917 37.622 39.000 -0.768 0.000 1.040 144 F HN 0.112 nan 8.300 nan 0.000 0.507 145 E N 0.615 120.131 120.200 -1.139 0.000 2.086 145 E HA -0.253 4.112 4.350 0.026 0.000 0.200 145 E C 2.159 178.554 176.600 -0.341 0.000 1.012 145 E CA 2.650 58.601 56.400 -0.749 0.000 0.812 145 E CB -0.595 28.806 29.700 -0.498 0.000 0.743 145 E HN 0.679 nan 8.360 nan 0.000 0.453 146 T N -1.436 112.965 114.554 -0.256 0.000 3.129 146 T HA 0.048 4.413 4.350 0.026 0.000 0.251 146 T C 0.612 175.371 174.700 0.097 0.000 1.117 146 T CA -0.353 61.706 62.100 -0.068 0.000 1.034 146 T CB -0.241 68.607 68.868 -0.033 0.000 0.968 146 T HN -0.187 nan 8.240 nan 0.000 0.526 147 F N 3.478 123.395 119.950 -0.055 0.000 2.608 147 F HA 0.229 4.772 4.527 0.027 0.000 0.380 147 F C 0.977 176.850 175.800 0.122 0.000 1.083 147 F CA -1.760 56.217 58.000 -0.038 0.000 1.266 147 F CB -0.617 38.208 39.000 -0.292 0.000 1.076 147 F HN 0.268 nan 8.300 nan 0.000 0.574 148 N N 1.507 120.366 118.700 0.263 0.000 2.431 148 N HA 0.005 4.760 4.740 0.026 0.000 0.265 148 N C 1.194 176.815 175.510 0.185 0.000 1.184 148 N CA 0.109 53.246 53.050 0.146 0.000 0.943 148 N CB 0.664 39.188 38.487 0.061 0.000 1.080 148 N HN 0.717 nan 8.380 nan 0.000 0.477 149 T N 1.325 115.846 114.554 -0.054 0.000 2.929 149 T HA -0.092 4.274 4.350 0.026 0.000 0.271 149 T C 1.266 175.783 174.700 -0.305 0.000 1.085 149 T CA 0.830 62.646 62.100 -0.474 0.000 1.125 149 T CB -0.024 68.188 68.868 -1.093 0.000 0.874 149 T HN 0.425 nan 8.240 nan 0.000 0.494 150 K N 1.166 121.482 120.400 -0.139 0.000 2.432 150 K HA 0.206 4.542 4.320 0.026 0.000 0.196 150 K C 0.222 176.780 176.600 -0.068 0.000 1.038 150 K CA 0.093 56.321 56.287 -0.098 0.000 0.986 150 K CB -0.168 32.291 32.500 -0.068 0.000 0.782 150 K HN 0.422 nan 8.250 nan 0.000 0.485 151 N N 0.079 118.783 118.700 0.006 0.000 2.482 151 N HA 0.138 4.893 4.740 0.026 0.000 0.279 151 N C -0.369 175.134 175.510 -0.011 0.000 1.182 151 N CA -0.444 52.609 53.050 0.006 0.000 0.969 151 N CB 0.910 39.414 38.487 0.029 0.000 1.201 151 N HN -0.109 nan 8.380 nan 0.000 0.523 152 c N 0.498 119.018 118.600 -0.132 0.000 2.349 152 c HA 0.542 5.128 4.570 0.026 0.000 0.361 152 c C 0.084 174.198 174.090 0.041 0.000 1.189 152 c CA -0.754 55.404 56.329 -0.286 0.000 2.155 152 c CB 0.499 42.440 42.510 -0.949 0.000 2.336 152 c HN 0.462 nan 8.230 nan 0.000 0.540 153 I N 2.421 123.015 120.570 0.040 0.000 2.331 153 I HA 0.472 4.657 4.170 0.026 0.000 0.292 153 I C 0.575 176.905 176.117 0.355 0.000 0.998 153 I CA -0.101 61.167 61.300 -0.053 0.000 1.267 153 I CB 0.207 37.997 38.000 -0.349 0.000 1.386 153 I HN 0.777 nan 8.210 nan 0.000 0.476 154 A N 6.733 129.651 122.820 0.163 0.000 2.306 154 A HA 0.713 5.048 4.320 0.026 0.000 0.330 154 A C -1.472 176.300 177.584 0.314 0.000 1.146 154 A CA -0.392 51.752 52.037 0.178 0.000 0.827 154 A CB 1.302 20.185 19.000 -0.195 0.000 1.178 154 A HN 0.630 nan 8.150 nan 0.000 0.490 155 Y N 1.748 122.206 120.300 0.263 0.000 2.433 155 Y HA 0.429 4.995 4.550 0.026 0.000 0.337 155 Y C -0.814 175.114 175.900 0.046 0.000 1.026 155 Y CA -1.046 57.173 58.100 0.198 0.000 1.037 155 Y CB 1.680 40.274 38.460 0.223 0.000 1.245 155 Y HN 0.689 nan 8.280 nan 0.000 0.443 156 N N 7.288 125.440 118.700 -0.914 0.000 2.425 156 N HA 0.306 5.062 4.740 0.026 0.000 0.268 156 N C -2.290 172.568 175.510 -1.086 0.000 0.991 156 N CA -2.213 50.207 53.050 -1.051 0.000 0.931 156 N CB 2.322 39.987 38.487 -1.370 0.000 1.130 156 N HN 0.427 nan 8.380 nan 0.000 0.493 157 P HA -0.113 nan 4.420 nan 0.000 0.221 157 P C 0.728 177.830 177.300 -0.329 0.000 1.141 157 P CA 0.878 63.735 63.100 -0.406 0.000 0.794 157 P CB 0.363 31.890 31.700 -0.287 0.000 0.764 158 N N -0.740 117.741 118.700 -0.364 0.000 2.096 158 N HA -0.172 4.583 4.740 0.026 0.000 0.195 158 N C 1.631 177.060 175.510 -0.135 0.000 1.017 158 N CA 2.252 55.160 53.050 -0.236 0.000 0.870 158 N CB -0.864 37.472 38.487 -0.252 0.000 1.024 158 N HN 0.309 nan 8.380 nan 0.000 0.434 159 G N -1.827 106.869 108.800 -0.173 0.000 2.227 159 G HA2 -0.198 3.778 3.960 0.026 0.000 0.168 159 G HA3 -0.198 3.778 3.960 0.026 0.000 0.168 159 G C -0.209 174.819 174.900 0.215 0.000 1.006 159 G CA -0.195 44.982 45.100 0.128 0.000 0.684 159 G HN 0.406 nan 8.290 nan 0.000 0.489 160 N N 1.251 119.933 118.700 -0.030 0.000 2.426 160 N HA 0.670 5.426 4.740 0.026 0.000 0.275 160 N C 0.039 175.662 175.510 0.188 0.000 1.019 160 N CA 0.648 53.766 53.050 0.113 0.000 0.941 160 N CB 1.455 39.985 38.487 0.073 0.000 1.123 160 N HN 0.567 nan 8.380 nan 0.000 0.486 161 A N 3.953 126.951 122.820 0.296 0.000 2.312 161 A HA 0.737 5.073 4.320 0.026 0.000 0.328 161 A C -0.666 176.965 177.584 0.078 0.000 1.158 161 A CA -0.525 51.601 52.037 0.149 0.000 0.821 161 A CB 0.766 19.555 19.000 -0.352 0.000 1.170 161 A HN 0.672 nan 8.150 nan 0.000 0.490 162 L N 2.020 123.205 121.223 -0.063 0.000 2.408 162 L HA 0.362 4.718 4.340 0.026 0.000 0.268 162 L C -1.052 175.589 176.870 -0.382 0.000 0.986 162 L CA -1.007 53.711 54.840 -0.203 0.000 0.820 162 L CB 2.364 44.248 42.059 -0.292 0.000 1.303 162 L HN 0.863 nan 8.230 nan 0.000 0.411 163 D N 2.159 122.282 120.400 -0.462 0.000 2.256 163 D HA 0.412 5.067 4.640 0.026 0.000 0.250 163 D C -0.675 175.524 176.300 -0.169 0.000 1.093 163 D CA -0.339 53.407 54.000 -0.424 0.000 0.882 163 D CB 1.958 42.477 40.800 -0.469 0.000 1.185 163 D HN 0.254 nan 8.370 nan 0.000 0.437 164 E N 0.202 120.387 120.200 -0.025 0.000 2.390 164 E HA 0.206 4.571 4.350 0.026 0.000 0.277 164 E C -0.866 175.848 176.600 0.189 0.000 0.939 164 E CA -0.907 55.527 56.400 0.056 0.000 0.769 164 E CB 1.887 31.588 29.700 0.002 0.000 1.251 164 E HN 0.452 nan 8.360 nan 0.000 0.450 165 S N 0.328 116.111 115.700 0.139 0.000 2.575 165 S HA -0.047 4.439 4.470 0.026 0.000 0.295 165 S C 1.183 175.920 174.600 0.228 0.000 1.267 165 S CA -0.301 57.974 58.200 0.126 0.000 1.074 165 S CB -0.066 63.187 63.200 0.088 0.000 0.829 165 S HN 0.600 nan 8.310 nan 0.000 0.497 166 c N 4.278 122.907 118.600 0.048 0.000 2.419 166 c HA 0.028 4.614 4.570 0.026 0.000 0.283 166 c C 2.225 176.357 174.090 0.070 0.000 1.373 166 c CA 0.071 56.336 56.329 -0.105 0.000 1.781 166 c CB -1.184 41.183 42.510 -0.238 0.000 1.886 166 c HN 0.836 nan 8.230 nan 0.000 0.520 167 E N 1.004 121.279 120.200 0.126 0.000 2.502 167 E HA 0.037 4.402 4.350 0.026 0.000 0.194 167 E C -0.195 176.539 176.600 0.223 0.000 1.062 167 E CA 0.495 56.985 56.400 0.150 0.000 0.867 167 E CB -0.348 29.409 29.700 0.094 0.000 0.888 167 E HN 0.648 nan 8.360 nan 0.000 0.510 168 D N 1.529 122.131 120.400 0.336 0.000 2.372 168 D HA 0.081 4.736 4.640 0.026 0.000 0.243 168 D C 0.263 176.828 176.300 0.441 0.000 1.121 168 D CA 0.279 54.470 54.000 0.318 0.000 0.898 168 D CB 0.878 41.827 40.800 0.247 0.000 1.202 168 D HN -0.214 nan 8.370 nan 0.000 0.428 169 K N 2.409 122.959 120.400 0.251 0.000 2.227 169 K HA 0.376 4.712 4.320 0.026 0.000 0.280 169 K C -0.286 176.374 176.600 0.100 0.000 1.041 169 K CA -0.611 55.831 56.287 0.259 0.000 0.905 169 K CB 1.005 33.604 32.500 0.165 0.000 1.068 169 K HN 0.319 nan 8.250 nan 0.000 0.470 170 N N 1.729 120.493 118.700 0.107 0.000 2.525 170 N HA 0.304 5.060 4.740 0.026 0.000 0.270 170 N C -0.650 174.902 175.510 0.071 0.000 1.321 170 N CA -0.815 52.125 53.050 -0.183 0.000 0.797 170 N CB 1.636 39.610 38.487 -0.854 0.000 1.529 170 N HN 0.330 nan 8.380 nan 0.000 0.491 171 R N 0.089 120.562 120.500 -0.045 0.000 2.827 171 R HA 0.180 4.535 4.340 0.026 0.000 0.269 171 R C -0.585 175.921 176.300 0.344 0.000 1.048 171 R CA 0.254 56.391 56.100 0.061 0.000 1.173 171 R CB 0.216 30.405 30.300 -0.185 0.000 1.070 171 R HN 0.596 nan 8.270 nan 0.000 0.498 172 Y N -1.927 118.609 120.300 0.393 0.000 2.588 172 Y HA 0.662 5.237 4.550 0.042 0.000 0.343 172 Y C -0.924 175.156 175.900 0.299 0.000 1.065 172 Y CA -1.421 56.932 58.100 0.422 0.000 1.038 172 Y CB 1.172 39.849 38.460 0.361 0.000 1.297 172 Y HN 0.272 nan 8.280 nan 0.000 0.467 173 I N 2.683 123.468 120.570 0.357 0.000 2.436 173 I HA 0.464 4.649 4.170 0.026 0.000 0.289 173 I C -0.852 175.453 176.117 0.313 0.000 1.010 173 I CA -0.613 60.780 61.300 0.156 0.000 1.098 173 I CB 1.451 39.465 38.000 0.024 0.000 1.266 173 I HN 0.717 nan 8.210 nan 0.000 0.434 174 c N 4.967 123.748 118.600 0.300 0.000 2.351 174 c HA 0.610 5.195 4.570 0.026 0.000 0.359 174 c C 0.140 174.401 174.090 0.286 0.000 1.193 174 c CA -0.664 55.843 56.329 0.298 0.000 2.270 174 c CB 1.233 43.932 42.510 0.314 0.000 2.369 174 c HN 0.710 nan 8.230 nan 0.000 0.553 175 K N 1.278 121.838 120.400 0.267 0.000 2.501 175 K HA 0.367 4.702 4.320 0.026 0.000 0.252 175 K C -1.530 175.128 176.600 0.096 0.000 0.934 175 K CA -0.224 56.136 56.287 0.122 0.000 0.797 175 K CB 1.356 33.878 32.500 0.036 0.000 1.270 175 K HN 0.828 nan 8.250 nan 0.000 0.431 176 Q N 2.764 122.575 119.800 0.019 0.000 2.316 176 Q HA 0.245 4.600 4.340 0.026 0.000 0.264 176 Q C -0.589 175.345 176.000 -0.110 0.000 0.987 176 Q CA -0.911 54.864 55.803 -0.047 0.000 0.852 176 Q CB 2.390 31.067 28.738 -0.101 0.000 1.287 176 Q HN 0.457 nan 8.270 nan 0.000 0.448 177 Q N 1.619 121.367 119.800 -0.085 0.000 2.396 177 Q HA 0.382 4.737 4.340 0.026 0.000 0.221 177 Q C -0.570 175.383 176.000 -0.079 0.000 1.025 177 Q CA 0.085 55.839 55.803 -0.083 0.000 0.946 177 Q CB 0.897 29.598 28.738 -0.062 0.000 1.224 177 Q HN 0.553 nan 8.270 nan 0.000 0.539 178 L N 2.702 123.884 121.223 -0.069 0.000 2.534 178 L HA 0.409 4.765 4.340 0.026 0.000 0.259 178 L C -1.037 175.804 176.870 -0.049 0.000 1.108 178 L CA -0.294 54.510 54.840 -0.061 0.000 0.905 178 L CB 0.356 42.376 42.059 -0.064 0.000 1.138 178 L HN 0.492 nan 8.230 nan 0.000 0.475 179 I N 0.000 120.544 120.570 -0.043 0.000 2.984 179 I HA 0.000 4.185 4.170 0.026 0.000 0.288 179 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 179 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494