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 1b6e_1_A DATA FIRST_RESID 59 DATA SEQUENCE cScQEKWVGY RcNcYFISSE QKTWNESRHL cASQKSSLLQ LQNTDELDFM DATA SEQUENCE SSSQQFYWIG LSYSEEHTAW LWENGSALSQ YLFPSFETFN TKNcIAYNPN DATA SEQUENCE GNALDEScED KNRYIcKQQL I 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 59 c HA 0.000 nan 4.570 nan 0.000 0.325 59 c C 0.000 174.086 174.090 -0.007 0.000 1.270 59 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 59 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 60 S N 0.026 115.719 115.700 -0.011 0.000 2.573 60 S HA 0.617 5.086 4.470 -0.001 0.000 0.277 60 S C 0.121 174.708 174.600 -0.021 0.000 1.346 60 S CA 0.215 58.412 58.200 -0.006 0.000 1.034 60 S CB 0.531 63.726 63.200 -0.009 0.000 0.879 60 S HN 0.703 nan 8.310 nan 0.000 0.528 61 c N 1.846 120.444 118.600 -0.003 0.000 2.973 61 c HA 0.619 5.189 4.570 -0.001 0.000 0.329 61 c C 0.342 174.415 174.090 -0.029 0.000 1.327 61 c CA -0.997 55.312 56.329 -0.034 0.000 1.632 61 c CB 1.496 44.035 42.510 0.049 0.000 2.098 61 c HN 0.900 nan 8.230 nan 0.000 0.469 62 Q N 0.803 120.521 119.800 -0.136 0.000 2.526 62 Q HA 0.136 4.476 4.340 -0.001 0.000 0.207 62 Q C 1.020 177.143 176.000 0.205 0.000 1.078 62 Q CA 0.051 55.818 55.803 -0.061 0.000 1.041 62 Q CB 0.180 28.751 28.738 -0.278 0.000 1.228 62 Q HN 0.771 nan 8.270 nan 0.000 0.603 63 E N 1.101 121.446 120.200 0.241 0.000 2.727 63 E HA -0.271 4.078 4.350 -0.001 0.000 0.365 63 E C 0.413 177.210 176.600 0.327 0.000 0.816 63 E CA 1.437 57.996 56.400 0.266 0.000 2.148 63 E CB -0.042 29.805 29.700 0.245 0.000 0.778 63 E HN 0.378 nan 8.360 nan 0.000 0.532 64 K N 0.308 120.896 120.400 0.314 0.000 3.387 64 K HA -0.051 4.269 4.320 -0.001 0.000 0.300 64 K C -1.172 175.449 176.600 0.036 0.000 0.980 64 K CA -0.035 56.334 56.287 0.137 0.000 1.098 64 K CB -0.396 32.133 32.500 0.049 0.000 1.227 64 K HN 0.106 nan 8.250 nan 0.000 0.367 65 W N 0.013 121.366 121.300 0.089 0.000 2.627 65 W HA 0.321 4.981 4.660 -0.001 0.000 0.339 65 W C -0.555 175.985 176.519 0.035 0.000 1.058 65 W CA -0.844 56.563 57.345 0.104 0.000 1.223 65 W CB 1.376 30.930 29.460 0.157 0.000 1.389 65 W HN -0.213 nan 8.180 nan 0.000 0.541 66 V N 3.202 123.250 119.914 0.222 0.000 2.417 66 V HA 0.862 4.981 4.120 -0.001 0.000 0.291 66 V C -0.021 176.185 176.094 0.187 0.000 1.024 66 V CA -0.514 61.841 62.300 0.090 0.000 0.861 66 V CB 0.665 32.422 31.823 -0.110 0.000 0.985 66 V HN 0.616 nan 8.190 nan 0.000 0.436 67 G N 5.292 114.164 108.800 0.121 0.000 2.356 67 G HA2 0.566 4.525 3.960 -0.001 0.000 0.298 67 G HA3 0.566 4.525 3.960 -0.001 0.000 0.298 67 G C -1.574 173.464 174.900 0.232 0.000 1.145 67 G CA -0.309 44.899 45.100 0.180 0.000 0.850 67 G HN 0.990 nan 8.290 nan 0.000 0.487 68 Y N 1.485 121.886 120.300 0.168 0.000 2.521 68 Y HA 0.335 4.884 4.550 -0.001 0.000 0.332 68 Y C 0.673 176.708 175.900 0.224 0.000 1.121 68 Y CA -1.222 56.973 58.100 0.158 0.000 1.037 68 Y CB 1.384 39.945 38.460 0.168 0.000 1.330 68 Y HN 0.926 nan 8.280 nan 0.000 0.452 69 R N 2.419 122.778 120.500 -0.235 0.000 3.301 69 R HA -0.268 4.072 4.340 -0.001 0.000 0.249 69 R C 0.131 176.420 176.300 -0.018 0.000 0.964 69 R CA 0.863 56.861 56.100 -0.170 0.000 0.653 69 R CB -2.828 27.393 30.300 -0.131 0.000 1.043 69 R HN 1.119 nan 8.270 nan 0.000 0.454 70 c N 0.314 118.911 118.600 -0.004 0.000 3.899 70 c HA -0.186 4.383 4.570 -0.001 0.000 0.297 70 c C -0.332 173.759 174.090 0.003 0.000 1.371 70 c CA 1.155 57.485 56.329 0.000 0.000 2.088 70 c CB -1.930 40.566 42.510 -0.023 0.000 1.346 70 c HN 0.832 nan 8.230 nan 0.000 0.658 71 N N -0.161 118.565 118.700 0.043 0.000 2.331 71 N HA 0.595 5.334 4.740 -0.001 0.000 0.280 71 N C -0.873 174.604 175.510 -0.057 0.000 1.155 71 N CA -0.198 52.816 53.050 -0.062 0.000 0.822 71 N CB 1.597 40.017 38.487 -0.112 0.000 1.619 71 N HN 0.382 nan 8.380 nan 0.000 0.476 72 c N 1.968 120.474 118.600 -0.156 0.000 2.303 72 c HA 0.605 5.174 4.570 -0.001 0.000 0.326 72 c C -0.595 173.534 174.090 0.066 0.000 1.285 72 c CA -0.728 55.631 56.329 0.049 0.000 1.675 72 c CB -1.211 41.320 42.510 0.035 0.000 2.289 72 c HN 0.552 nan 8.230 nan 0.000 0.512 73 Y N 0.856 121.425 120.300 0.448 0.000 2.509 73 Y HA 0.632 5.181 4.550 -0.001 0.000 0.341 73 Y C -0.334 175.717 175.900 0.252 0.000 1.038 73 Y CA -0.963 57.367 58.100 0.384 0.000 1.089 73 Y CB 1.320 39.928 38.460 0.247 0.000 1.241 73 Y HN 0.647 nan 8.280 nan 0.000 0.468 74 F N 4.596 124.511 119.950 -0.060 0.000 2.499 74 F HA 0.573 5.099 4.527 -0.001 0.000 0.333 74 F C -1.138 174.470 175.800 -0.320 0.000 1.138 74 F CA -1.124 56.475 58.000 -0.669 0.000 0.945 74 F CB 0.749 38.789 39.000 -1.600 0.000 1.181 74 F HN 0.299 nan 8.300 nan 0.000 0.435 75 I N 5.707 125.801 120.570 -0.793 0.000 2.442 75 I HA 0.231 4.400 4.170 -0.001 0.000 0.279 75 I C 0.326 176.074 176.117 -0.615 0.000 1.081 75 I CA -0.591 60.432 61.300 -0.462 0.000 1.197 75 I CB 0.435 38.281 38.000 -0.257 0.000 1.394 75 I HN 0.598 nan 8.210 nan 0.000 0.488 76 S N 3.751 119.076 115.700 -0.625 0.000 2.559 76 S HA 0.053 4.522 4.470 -0.001 0.000 0.282 76 S C 1.070 175.519 174.600 -0.251 0.000 1.336 76 S CA 0.153 58.052 58.200 -0.502 0.000 1.037 76 S CB 1.081 63.645 63.200 -1.059 0.000 0.853 76 S HN 0.662 nan 8.310 nan 0.000 0.523 77 S N 1.413 117.029 115.700 -0.141 0.000 2.460 77 S HA 0.105 4.575 4.470 -0.001 0.000 0.226 77 S C 0.381 174.968 174.600 -0.022 0.000 1.057 77 S CA -0.265 57.890 58.200 -0.076 0.000 0.948 77 S CB -0.529 62.641 63.200 -0.050 0.000 0.822 77 S HN 0.887 nan 8.310 nan 0.000 0.512 78 E N 2.570 122.796 120.200 0.044 0.000 2.418 78 E HA 0.117 4.467 4.350 -0.001 0.000 0.261 78 E C -0.418 176.266 176.600 0.141 0.000 1.070 78 E CA 0.133 56.598 56.400 0.108 0.000 0.931 78 E CB 0.239 30.049 29.700 0.184 0.000 0.954 78 E HN 0.392 nan 8.360 nan 0.000 0.439 79 Q N 1.918 121.792 119.800 0.125 0.000 2.307 79 Q HA 0.361 4.701 4.340 -0.001 0.000 0.262 79 Q C -0.224 175.902 176.000 0.210 0.000 0.961 79 Q CA -0.665 55.215 55.803 0.129 0.000 0.882 79 Q CB 1.684 30.448 28.738 0.043 0.000 1.264 79 Q HN 0.298 nan 8.270 nan 0.000 0.446 80 K N 1.006 121.600 120.400 0.324 0.000 2.197 80 K HA 0.554 4.873 4.320 -0.001 0.000 0.247 80 K C -0.152 176.745 176.600 0.494 0.000 1.077 80 K CA -0.746 55.739 56.287 0.331 0.000 0.882 80 K CB 0.418 33.076 32.500 0.263 0.000 1.396 80 K HN 0.511 nan 8.250 nan 0.000 0.482 81 T N -0.554 114.206 114.554 0.343 0.000 2.913 81 T HA 0.134 4.483 4.350 -0.001 0.000 0.287 81 T C 0.802 175.577 174.700 0.124 0.000 1.008 81 T CA -0.611 61.685 62.100 0.327 0.000 1.067 81 T CB 0.894 69.868 68.868 0.177 0.000 0.996 81 T HN 0.716 nan 8.240 nan 0.000 0.513 82 W N 1.701 122.683 121.300 -0.529 0.000 2.392 82 W HA -0.108 4.551 4.660 -0.001 0.000 0.279 82 W C 1.926 178.175 176.519 -0.450 0.000 1.225 82 W CA 0.903 57.631 57.345 -1.028 0.000 1.233 82 W CB -0.083 28.520 29.460 -1.429 0.000 1.122 82 W HN 0.707 nan 8.180 nan 0.000 0.561 83 N N 0.136 118.948 118.700 0.187 0.000 2.416 83 N HA -0.127 4.612 4.740 -0.001 0.000 0.177 83 N C 1.583 177.116 175.510 0.038 0.000 1.036 83 N CA 1.447 54.594 53.050 0.162 0.000 0.901 83 N CB -0.086 38.535 38.487 0.222 0.000 0.976 83 N HN 0.278 nan 8.380 nan 0.000 0.444 84 E N -0.213 119.997 120.200 0.016 0.000 2.008 84 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 84 E C 1.937 178.442 176.600 -0.159 0.000 0.986 84 E CA 1.479 57.882 56.400 0.005 0.000 0.807 84 E CB -0.326 29.384 29.700 0.015 0.000 0.766 84 E HN 0.387 nan 8.360 nan 0.000 0.450 85 S N 1.962 117.477 115.700 -0.309 0.000 2.372 85 S HA -0.279 4.190 4.470 -0.001 0.000 0.227 85 S C 2.000 176.297 174.600 -0.504 0.000 1.044 85 S CA 1.409 59.225 58.200 -0.638 0.000 1.050 85 S CB -0.616 62.312 63.200 -0.453 0.000 0.901 85 S HN 0.181 nan 8.310 nan 0.000 0.447 86 R N 0.730 120.896 120.500 -0.557 0.000 2.119 86 R HA -0.230 4.109 4.340 -0.001 0.000 0.246 86 R C 2.218 178.266 176.300 -0.420 0.000 1.146 86 R CA 2.195 57.911 56.100 -0.640 0.000 0.962 86 R CB -0.412 29.359 30.300 -0.882 0.000 0.863 86 R HN 0.663 nan 8.270 nan 0.000 0.442 87 H N -0.929 117.997 119.070 -0.240 0.000 2.448 87 H HA 0.021 4.576 4.556 -0.001 0.000 0.292 87 H C 1.999 177.237 175.328 -0.149 0.000 1.035 87 H CA 1.108 57.065 56.048 -0.151 0.000 1.349 87 H CB 0.188 29.886 29.762 -0.107 0.000 1.425 87 H HN 0.096 nan 8.280 nan 0.000 0.539 88 L N -0.508 120.651 121.223 -0.106 0.000 2.046 88 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 88 L C 2.363 179.182 176.870 -0.085 0.000 1.077 88 L CA 1.048 55.806 54.840 -0.136 0.000 0.747 88 L CB -0.375 41.499 42.059 -0.309 0.000 0.896 88 L HN 0.421 nan 8.230 nan 0.000 0.432 89 c N -0.572 117.967 118.600 -0.102 0.000 2.432 89 c HA -0.152 4.417 4.570 -0.001 0.000 0.277 89 c C 3.130 177.240 174.090 0.033 0.000 1.249 89 c CA 0.641 56.990 56.329 0.032 0.000 1.725 89 c CB -1.241 41.296 42.510 0.046 0.000 2.028 89 c HN 0.626 nan 8.230 nan 0.000 0.477 90 A N 0.851 123.659 122.820 -0.020 0.000 1.972 90 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 90 A C 2.313 179.907 177.584 0.017 0.000 1.169 90 A CA 2.241 54.274 52.037 -0.006 0.000 0.635 90 A CB -0.882 18.103 19.000 -0.024 0.000 0.810 90 A HN 0.687 nan 8.150 nan 0.000 0.446 91 S N -0.652 115.061 115.700 0.022 0.000 2.399 91 S HA -0.196 4.273 4.470 -0.001 0.000 0.231 91 S C 1.430 176.041 174.600 0.018 0.000 1.022 91 S CA 1.563 59.776 58.200 0.021 0.000 0.983 91 S CB -0.334 62.873 63.200 0.012 0.000 0.803 91 S HN 0.632 nan 8.310 nan 0.000 0.480 92 Q N 0.538 120.359 119.800 0.035 0.000 2.286 92 Q HA 0.322 4.661 4.340 -0.001 0.000 0.281 92 Q C -0.527 175.463 176.000 -0.017 0.000 0.897 92 Q CA -0.296 55.531 55.803 0.040 0.000 1.023 92 Q CB 0.065 28.899 28.738 0.159 0.000 1.151 92 Q HN 0.611 nan 8.270 nan 0.000 0.445 93 K N -1.849 118.537 120.400 -0.023 0.000 2.960 93 K HA -0.287 4.032 4.320 -0.001 0.000 0.259 93 K C 0.002 176.569 176.600 -0.056 0.000 1.025 93 K CA 1.124 57.382 56.287 -0.049 0.000 0.756 93 K CB -2.515 29.935 32.500 -0.084 0.000 1.221 93 K HN 0.444 nan 8.250 nan 0.000 0.483 94 S N -1.488 114.214 115.700 0.003 0.000 3.137 94 S HA 0.833 5.303 4.470 -0.001 0.000 0.292 94 S C -0.518 174.118 174.600 0.060 0.000 1.041 94 S CA -0.071 58.156 58.200 0.046 0.000 0.956 94 S CB 2.135 65.452 63.200 0.196 0.000 1.360 94 S HN 0.790 nan 8.310 nan 0.000 0.690 95 S N -0.558 115.200 115.700 0.097 0.000 2.578 95 S HA 0.419 4.889 4.470 -0.001 0.000 0.285 95 S C -1.280 173.367 174.600 0.078 0.000 1.126 95 S CA -0.830 57.400 58.200 0.050 0.000 0.878 95 S CB 0.446 63.660 63.200 0.022 0.000 1.091 95 S HN 0.994 nan 8.310 nan 0.000 0.450 96 L N 2.861 124.091 121.223 0.011 0.000 2.937 96 L HA 0.118 4.458 4.340 -0.001 0.000 0.294 96 L C 0.319 177.286 176.870 0.162 0.000 1.059 96 L CA 0.318 55.181 54.840 0.038 0.000 1.117 96 L CB -1.383 40.550 42.059 -0.211 0.000 1.526 96 L HN 0.794 nan 8.230 nan 0.000 0.437 97 L N 3.633 124.980 121.223 0.207 0.000 4.393 97 L HA -0.247 4.092 4.340 -0.001 0.000 0.539 97 L C 0.410 177.388 176.870 0.180 0.000 1.009 97 L CA 1.340 56.302 54.840 0.202 0.000 0.545 97 L CB -0.055 42.153 42.059 0.247 0.000 0.724 97 L HN 0.813 nan 8.230 nan 0.000 1.058 98 Q N 5.377 125.135 119.800 -0.069 0.000 2.394 98 Q HA 0.420 4.759 4.340 -0.001 0.000 0.259 98 Q C -0.917 174.642 176.000 -0.735 0.000 1.021 98 Q CA -0.817 54.611 55.803 -0.625 0.000 0.805 98 Q CB 0.802 29.201 28.738 -0.565 0.000 1.226 98 Q HN 0.710 nan 8.270 nan 0.000 0.476 99 L N 4.509 125.195 121.223 -0.895 0.000 2.530 99 L HA 0.016 4.355 4.340 -0.001 0.000 0.273 99 L C 1.183 177.775 176.870 -0.463 0.000 1.141 99 L CA -0.123 54.434 54.840 -0.471 0.000 0.905 99 L CB 0.716 42.600 42.059 -0.292 0.000 1.202 99 L HN 0.689 nan 8.230 nan 0.000 0.473 100 Q N 2.840 122.472 119.800 -0.281 0.000 2.482 100 Q HA 0.017 4.357 4.340 -0.001 0.000 0.209 100 Q C -0.473 175.444 176.000 -0.139 0.000 0.961 100 Q CA 0.244 55.924 55.803 -0.206 0.000 0.945 100 Q CB -0.137 28.527 28.738 -0.123 0.000 1.012 100 Q HN 0.920 nan 8.270 nan 0.000 0.515 101 N N -4.661 113.952 118.700 -0.144 0.000 5.138 101 N HA -0.100 4.639 4.740 -0.001 0.000 0.189 101 N C 0.188 175.639 175.510 -0.099 0.000 1.111 101 N CA 0.411 53.394 53.050 -0.111 0.000 0.891 101 N CB -0.306 38.144 38.487 -0.061 0.000 1.562 101 N HN -0.156 nan 8.380 nan 0.000 0.570 102 T N -2.984 111.521 114.554 -0.082 0.000 2.792 102 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 102 T C 0.403 175.131 174.700 0.046 0.000 1.059 102 T CA 1.850 63.954 62.100 0.006 0.000 1.136 102 T CB -0.513 68.379 68.868 0.040 0.000 0.846 102 T HN 0.624 nan 8.240 nan 0.000 0.489 103 D N 0.821 121.228 120.400 0.011 0.000 2.889 103 D HA 0.243 4.882 4.640 -0.001 0.000 0.243 103 D C 1.234 177.549 176.300 0.025 0.000 1.270 103 D CA -0.089 53.923 54.000 0.019 0.000 0.838 103 D CB 0.118 40.932 40.800 0.024 0.000 1.040 103 D HN 0.585 nan 8.370 nan 0.000 0.480 104 E N -0.366 119.833 120.200 -0.002 0.000 2.340 104 E HA 0.080 4.429 4.350 -0.001 0.000 0.194 104 E C 0.514 177.051 176.600 -0.105 0.000 0.996 104 E CA 0.541 56.950 56.400 0.014 0.000 0.869 104 E CB 0.303 30.007 29.700 0.006 0.000 0.835 104 E HN 0.241 nan 8.360 nan 0.000 0.493 105 L N 1.325 122.391 121.223 -0.261 0.000 3.141 105 L HA 0.288 4.627 4.340 -0.001 0.000 0.263 105 L C 0.118 176.548 176.870 -0.734 0.000 1.312 105 L CA -0.431 53.965 54.840 -0.739 0.000 1.012 105 L CB 0.678 42.324 42.059 -0.688 0.000 1.408 105 L HN -0.036 nan 8.230 nan 0.000 0.559 106 D N 1.509 121.706 120.400 -0.340 0.000 2.204 106 D HA -0.310 4.329 4.640 -0.001 0.000 0.189 106 D C 1.871 178.014 176.300 -0.261 0.000 1.006 106 D CA 2.517 56.420 54.000 -0.161 0.000 0.855 106 D CB -0.186 40.679 40.800 0.108 0.000 0.946 106 D HN 0.485 nan 8.370 nan 0.000 0.448 107 F N -0.012 119.729 119.950 -0.347 0.000 2.043 107 F HA -0.172 4.354 4.527 -0.001 0.000 0.297 107 F C 2.283 177.945 175.800 -0.230 0.000 1.121 107 F CA 0.868 58.674 58.000 -0.324 0.000 1.199 107 F CB -1.186 37.523 39.000 -0.486 0.000 0.968 107 F HN -0.142 nan 8.300 nan 0.000 0.478 108 M N 0.959 120.162 119.600 -0.661 0.000 2.706 108 M HA -0.156 4.323 4.480 -0.001 0.000 0.253 108 M C 2.192 178.330 176.300 -0.271 0.000 1.063 108 M CA 0.963 56.038 55.300 -0.376 0.000 1.067 108 M CB -0.611 31.660 32.600 -0.547 0.000 1.423 108 M HN 0.524 nan 8.290 nan 0.000 0.530 109 S N -0.811 114.737 115.700 -0.253 0.000 2.570 109 S HA -0.322 4.147 4.470 -0.001 0.000 0.300 109 S C 1.910 176.426 174.600 -0.139 0.000 1.224 109 S CA 2.296 60.395 58.200 -0.168 0.000 1.103 109 S CB -0.201 62.938 63.200 -0.101 0.000 1.009 109 S HN 0.659 nan 8.310 nan 0.000 0.458 110 S N -0.925 114.701 115.700 -0.123 0.000 2.599 110 S HA 0.342 4.811 4.470 -0.001 0.000 0.236 110 S C 0.390 174.918 174.600 -0.120 0.000 1.077 110 S CA 0.374 58.510 58.200 -0.108 0.000 0.906 110 S CB 0.206 63.361 63.200 -0.075 0.000 0.804 110 S HN 0.540 nan 8.310 nan 0.000 0.497 111 S N 2.661 118.297 115.700 -0.107 0.000 4.357 111 S HA -0.141 4.328 4.470 -0.001 0.000 0.524 111 S C 0.471 174.980 174.600 -0.152 0.000 1.014 111 S CA 0.292 58.436 58.200 -0.093 0.000 1.149 111 S CB -0.123 63.064 63.200 -0.022 0.000 0.837 111 S HN 0.468 nan 8.310 nan 0.000 0.497 112 Q N 2.579 122.295 119.800 -0.139 0.000 2.292 112 Q HA 0.046 4.386 4.340 -0.001 0.000 0.247 112 Q C 0.382 176.271 176.000 -0.185 0.000 0.911 112 Q CA 0.048 55.752 55.803 -0.164 0.000 0.948 112 Q CB -0.013 28.666 28.738 -0.098 0.000 1.093 112 Q HN 0.820 nan 8.270 nan 0.000 0.428 113 Q N -1.464 118.187 119.800 -0.248 0.000 2.423 113 Q HA 0.455 4.795 4.340 -0.001 0.000 0.278 113 Q C -1.255 174.507 176.000 -0.397 0.000 1.097 113 Q CA -0.766 54.883 55.803 -0.257 0.000 0.809 113 Q CB 1.128 29.700 28.738 -0.276 0.000 1.391 113 Q HN -0.054 nan 8.270 nan 0.000 0.428 114 F N 0.766 120.557 119.950 -0.266 0.000 2.380 114 F HA 0.550 5.077 4.527 -0.001 0.000 0.319 114 F C -0.448 175.155 175.800 -0.329 0.000 1.113 114 F CA -0.176 57.714 58.000 -0.184 0.000 1.056 114 F CB 0.995 39.900 39.000 -0.159 0.000 1.289 114 F HN 0.514 nan 8.300 nan 0.000 0.515 115 Y N -1.361 119.030 120.300 0.152 0.000 2.609 115 Y HA 0.300 4.849 4.550 -0.001 0.000 0.342 115 Y C -0.903 175.162 175.900 0.275 0.000 1.058 115 Y CA -1.618 56.559 58.100 0.128 0.000 1.055 115 Y CB 1.142 39.705 38.460 0.173 0.000 1.292 115 Y HN 0.505 nan 8.280 nan 0.000 0.476 116 W N 4.147 125.713 121.300 0.443 0.000 2.251 116 W HA 0.643 5.302 4.660 -0.001 0.000 0.329 116 W C -0.214 176.525 176.519 0.365 0.000 1.234 116 W CA -0.378 57.197 57.345 0.383 0.000 1.228 116 W CB 1.062 30.703 29.460 0.302 0.000 1.135 116 W HN 0.328 nan 8.180 nan 0.000 0.576 117 I N -0.157 120.829 120.570 0.693 0.000 2.994 117 I HA 0.598 4.767 4.170 -0.001 0.000 0.306 117 I C 0.765 177.173 176.117 0.485 0.000 1.195 117 I CA -1.028 60.580 61.300 0.512 0.000 1.001 117 I CB 1.880 40.196 38.000 0.527 0.000 1.244 117 I HN 0.567 nan 8.210 nan 0.000 0.437 118 G N 3.347 112.404 108.800 0.429 0.000 3.028 118 G HA2 0.105 4.064 3.960 -0.001 0.000 0.205 118 G HA3 0.105 4.064 3.960 -0.001 0.000 0.205 118 G C 0.005 175.233 174.900 0.548 0.000 1.182 118 G CA 0.105 45.455 45.100 0.416 0.000 0.860 118 G HN 0.456 nan 8.290 nan 0.000 0.507 119 L N 1.787 123.269 121.223 0.432 0.000 2.289 119 L HA 0.655 4.994 4.340 -0.001 0.000 0.285 119 L C -0.259 176.749 176.870 0.229 0.000 1.049 119 L CA -0.225 54.647 54.840 0.053 0.000 0.804 119 L CB 1.754 43.548 42.059 -0.441 0.000 1.195 119 L HN 0.057 nan 8.230 nan 0.000 0.428 120 S N 2.807 118.655 115.700 0.246 0.000 2.550 120 S HA 0.398 4.867 4.470 -0.001 0.000 0.270 120 S C -0.885 173.776 174.600 0.102 0.000 1.145 120 S CA -0.775 57.517 58.200 0.153 0.000 0.852 120 S CB 0.658 63.745 63.200 -0.188 0.000 1.119 120 S HN 0.513 nan 8.310 nan 0.000 0.465 121 Y N 1.628 121.650 120.300 -0.463 0.000 2.296 121 Y HA 0.529 5.079 4.550 -0.001 0.000 0.343 121 Y C 0.605 176.287 175.900 -0.364 0.000 1.292 121 Y CA 0.937 58.549 58.100 -0.814 0.000 1.490 121 Y CB 0.914 38.638 38.460 -1.226 0.000 1.359 121 Y HN 0.903 nan 8.280 nan 0.000 0.599 122 S N 3.265 118.387 115.700 -0.962 0.000 2.387 122 S HA 0.188 4.657 4.470 -0.001 0.000 0.211 122 S C 0.086 174.442 174.600 -0.406 0.000 1.055 122 S CA -0.745 57.212 58.200 -0.405 0.000 1.133 122 S CB 0.353 63.464 63.200 -0.149 0.000 1.235 122 S HN 0.817 nan 8.310 nan 0.000 0.425 123 E N 2.396 122.547 120.200 -0.082 0.000 2.219 123 E HA -0.188 4.162 4.350 -0.001 0.000 0.198 123 E C 1.522 178.078 176.600 -0.074 0.000 0.998 123 E CA 1.216 57.646 56.400 0.049 0.000 0.818 123 E CB 0.083 29.829 29.700 0.076 0.000 0.741 123 E HN 0.933 nan 8.360 nan 0.000 0.477 124 E N -0.341 119.766 120.200 -0.156 0.000 2.150 124 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 124 E C 0.458 176.803 176.600 -0.426 0.000 0.985 124 E CA 0.925 57.135 56.400 -0.317 0.000 0.814 124 E CB 0.037 29.451 29.700 -0.478 0.000 0.752 124 E HN 0.404 nan 8.360 nan 0.000 0.466 125 H N -0.866 118.131 119.070 -0.122 0.000 2.581 125 H HA 0.152 4.708 4.556 -0.001 0.000 0.275 125 H C -0.576 174.669 175.328 -0.138 0.000 1.126 125 H CA 0.497 56.481 56.048 -0.106 0.000 1.097 125 H CB 0.575 30.276 29.762 -0.103 0.000 1.626 125 H HN 0.012 nan 8.280 nan 0.000 0.565 126 T N 0.048 114.562 114.554 -0.067 0.000 2.910 126 T HA -0.039 4.310 4.350 -0.001 0.000 0.459 126 T C 0.271 174.898 174.700 -0.122 0.000 0.777 126 T CA 0.504 62.580 62.100 -0.039 0.000 2.387 126 T CB -1.944 66.972 68.868 0.081 0.000 1.610 126 T HN 0.764 nan 8.240 nan 0.000 0.515 127 A N 1.107 123.591 122.820 -0.559 0.000 2.583 127 A HA 0.603 4.922 4.320 -0.001 0.000 0.292 127 A C -1.249 175.966 177.584 -0.614 0.000 1.045 127 A CA -1.398 50.441 52.037 -0.331 0.000 0.672 127 A CB 0.391 19.338 19.000 -0.087 0.000 1.283 127 A HN 0.502 nan 8.150 nan 0.000 0.419 128 W N 0.801 121.992 121.300 -0.183 0.000 2.315 128 W HA 0.642 5.302 4.660 -0.001 0.000 0.316 128 W C -0.040 176.326 176.519 -0.254 0.000 1.211 128 W CA 0.028 57.279 57.345 -0.156 0.000 1.201 128 W CB 1.164 30.629 29.460 0.009 0.000 1.184 128 W HN 0.557 nan 8.180 nan 0.000 0.544 129 L N 1.980 123.185 121.223 -0.030 0.000 2.333 129 L HA 0.541 4.881 4.340 -0.001 0.000 0.263 129 L C -0.370 176.442 176.870 -0.097 0.000 1.014 129 L CA -1.148 53.632 54.840 -0.100 0.000 0.820 129 L CB 1.499 43.504 42.059 -0.089 0.000 1.352 129 L HN 0.473 nan 8.230 nan 0.000 0.421 130 W N 0.104 121.470 121.300 0.110 0.000 2.030 130 W HA 0.252 4.912 4.660 -0.001 0.000 0.412 130 W C 1.540 178.121 176.519 0.102 0.000 1.715 130 W CA -0.386 57.034 57.345 0.125 0.000 1.895 130 W CB 0.438 29.948 29.460 0.085 0.000 1.381 130 W HN 0.477 nan 8.180 nan 0.000 0.717 131 E N 0.480 120.910 120.200 0.385 0.000 2.150 131 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 131 E C 1.227 177.914 176.600 0.144 0.000 0.985 131 E CA 1.359 57.884 56.400 0.208 0.000 0.814 131 E CB -0.582 29.195 29.700 0.129 0.000 0.752 131 E HN 0.599 nan 8.360 nan 0.000 0.466 132 N N -0.761 118.029 118.700 0.151 0.000 2.370 132 N HA 0.064 4.803 4.740 -0.001 0.000 0.198 132 N C 0.941 176.496 175.510 0.076 0.000 1.156 132 N CA 0.505 53.609 53.050 0.089 0.000 0.839 132 N CB 0.553 39.075 38.487 0.060 0.000 0.989 132 N HN 0.060 nan 8.380 nan 0.000 0.468 133 G N 0.752 109.605 108.800 0.090 0.000 2.143 133 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.249 133 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.249 133 G C -0.065 174.844 174.900 0.014 0.000 0.981 133 G CA 0.255 45.358 45.100 0.005 0.000 0.665 133 G HN 0.564 nan 8.290 nan 0.000 0.528 134 S N -0.036 115.748 115.700 0.140 0.000 2.562 134 S HA 0.809 5.278 4.470 -0.001 0.000 0.275 134 S C 0.675 175.397 174.600 0.203 0.000 1.281 134 S CA 0.099 58.401 58.200 0.170 0.000 1.045 134 S CB 2.204 65.541 63.200 0.228 0.000 0.962 134 S HN 1.771 nan 8.310 nan 0.000 0.503 135 A N 2.059 124.942 122.820 0.105 0.000 2.406 135 A HA 0.485 4.804 4.320 -0.001 0.000 0.243 135 A C 0.042 177.684 177.584 0.098 0.000 1.082 135 A CA -0.610 51.456 52.037 0.049 0.000 0.786 135 A CB -0.108 18.907 19.000 0.026 0.000 1.029 135 A HN 0.995 nan 8.150 nan 0.000 0.495 136 L N 1.822 123.024 121.223 -0.035 0.000 2.319 136 L HA 0.433 4.772 4.340 -0.001 0.000 0.280 136 L C 0.716 177.555 176.870 -0.051 0.000 1.099 136 L CA 0.397 55.198 54.840 -0.066 0.000 0.828 136 L CB 0.954 42.868 42.059 -0.241 0.000 1.150 136 L HN 0.683 nan 8.230 nan 0.000 0.442 137 S N 3.417 119.145 115.700 0.048 0.000 2.533 137 S HA 0.062 4.532 4.470 -0.001 0.000 0.282 137 S C 1.049 175.497 174.600 -0.253 0.000 1.304 137 S CA 0.426 58.597 58.200 -0.048 0.000 1.063 137 S CB 0.522 63.750 63.200 0.046 0.000 0.881 137 S HN 0.924 nan 8.310 nan 0.000 0.493 138 Q N 3.970 123.529 119.800 -0.402 0.000 2.291 138 Q HA -0.146 4.194 4.340 -0.001 0.000 0.206 138 Q C 0.324 176.075 176.000 -0.415 0.000 0.976 138 Q CA 1.746 57.209 55.803 -0.567 0.000 0.875 138 Q CB -0.366 28.107 28.738 -0.441 0.000 0.927 138 Q HN 0.967 nan 8.270 nan 0.000 0.450 139 Y N -0.309 119.969 120.300 -0.038 0.000 2.457 139 Y HA 0.125 4.675 4.550 -0.001 0.000 0.263 139 Y C 1.619 177.488 175.900 -0.052 0.000 1.164 139 Y CA -0.527 57.568 58.100 -0.010 0.000 1.274 139 Y CB 0.066 38.529 38.460 0.005 0.000 1.097 139 Y HN 0.137 nan 8.280 nan 0.000 0.523 140 L N 0.301 121.519 121.223 -0.009 0.000 1.899 140 L HA 0.002 4.341 4.340 -0.001 0.000 0.220 140 L C 0.226 176.988 176.870 -0.180 0.000 1.091 140 L CA 1.430 56.172 54.840 -0.164 0.000 0.781 140 L CB -1.129 40.764 42.059 -0.277 0.000 0.886 140 L HN -0.001 nan 8.230 nan 0.000 0.430 141 F N 1.084 121.059 119.950 0.041 0.000 2.443 141 F HA 0.251 4.777 4.527 -0.001 0.000 0.353 141 F C -1.119 174.682 175.800 0.001 0.000 1.101 141 F CA -1.858 56.178 58.000 0.060 0.000 1.226 141 F CB -0.394 38.661 39.000 0.092 0.000 1.140 141 F HN 0.230 nan 8.300 nan 0.000 0.557 142 P HA -0.061 nan 4.420 nan 0.000 0.214 142 P C 1.410 178.756 177.300 0.075 0.000 1.163 142 P CA 1.366 64.552 63.100 0.143 0.000 0.881 142 P CB -0.095 31.685 31.700 0.135 0.000 0.775 143 S N 0.357 116.072 115.700 0.026 0.000 2.421 143 S HA -0.294 4.175 4.470 -0.001 0.000 0.239 143 S C 1.470 175.887 174.600 -0.306 0.000 1.054 143 S CA 1.243 59.382 58.200 -0.102 0.000 1.035 143 S CB -1.755 61.408 63.200 -0.062 0.000 0.840 143 S HN 0.041 nan 8.310 nan 0.000 0.475 144 F N 2.946 122.467 119.950 -0.715 0.000 2.892 144 F HA -0.441 4.085 4.527 -0.001 0.000 0.269 144 F C 1.839 177.252 175.800 -0.645 0.000 1.343 144 F CA 2.326 59.816 58.000 -0.850 0.000 1.631 144 F CB -1.391 37.414 39.000 -0.325 0.000 0.680 144 F HN 0.273 nan 8.300 nan 0.000 0.503 145 E N -0.420 119.421 120.200 -0.597 0.000 2.355 145 E HA -0.304 4.046 4.350 -0.001 0.000 0.209 145 E C 2.012 178.477 176.600 -0.224 0.000 1.050 145 E CA 1.967 58.033 56.400 -0.557 0.000 0.843 145 E CB -0.959 28.489 29.700 -0.420 0.000 0.742 145 E HN 0.731 nan 8.360 nan 0.000 0.489 146 T N -0.111 114.336 114.554 -0.178 0.000 2.770 146 T HA -0.100 4.249 4.350 -0.001 0.000 0.258 146 T C 0.541 175.331 174.700 0.151 0.000 1.039 146 T CA -0.092 61.992 62.100 -0.027 0.000 1.143 146 T CB -0.197 68.664 68.868 -0.012 0.000 0.866 146 T HN -0.050 nan 8.240 nan 0.000 0.428 147 F N 3.527 123.516 119.950 0.065 0.000 2.232 147 F HA -0.029 4.497 4.527 -0.001 0.000 0.421 147 F C 0.998 176.971 175.800 0.289 0.000 0.928 147 F CA -0.377 57.708 58.000 0.141 0.000 1.008 147 F CB -1.508 37.520 39.000 0.046 0.000 0.821 147 F HN 0.340 nan 8.300 nan 0.000 0.504 148 N N 2.824 121.725 118.700 0.335 0.000 2.402 148 N HA -0.030 4.709 4.740 -0.001 0.000 0.259 148 N C 1.303 176.883 175.510 0.117 0.000 1.167 148 N CA 0.356 53.502 53.050 0.160 0.000 0.949 148 N CB 0.582 39.109 38.487 0.066 0.000 1.212 148 N HN 0.711 nan 8.380 nan 0.000 0.493 149 T N 1.348 115.857 114.554 -0.075 0.000 2.903 149 T HA -0.249 4.101 4.350 -0.001 0.000 0.263 149 T C 0.982 175.470 174.700 -0.354 0.000 1.100 149 T CA 1.343 63.125 62.100 -0.530 0.000 1.135 149 T CB -0.205 68.014 68.868 -1.081 0.000 0.807 149 T HN 0.546 nan 8.240 nan 0.000 0.542 150 K N 1.106 121.401 120.400 -0.176 0.000 2.469 150 K HA 0.241 4.561 4.320 -0.001 0.000 0.201 150 K C 0.076 176.615 176.600 -0.101 0.000 1.028 150 K CA -0.274 55.928 56.287 -0.142 0.000 1.170 150 K CB 0.214 32.649 32.500 -0.107 0.000 0.874 150 K HN 0.418 nan 8.250 nan 0.000 0.507 151 N N -0.507 118.169 118.700 -0.041 0.000 2.453 151 N HA 0.298 5.038 4.740 -0.001 0.000 0.290 151 N C -0.853 174.604 175.510 -0.090 0.000 1.250 151 N CA -0.569 52.456 53.050 -0.042 0.000 0.815 151 N CB 1.405 39.902 38.487 0.017 0.000 1.381 151 N HN -0.099 nan 8.380 nan 0.000 0.510 152 c N 0.489 118.965 118.600 -0.206 0.000 2.325 152 c HA 0.558 5.128 4.570 -0.001 0.000 0.370 152 c C 0.004 174.032 174.090 -0.103 0.000 1.217 152 c CA -0.577 55.514 56.329 -0.397 0.000 2.254 152 c CB 0.510 42.460 42.510 -0.934 0.000 2.282 152 c HN 0.461 nan 8.230 nan 0.000 0.564 153 I N 2.364 122.911 120.570 -0.038 0.000 2.354 153 I HA 0.476 4.645 4.170 -0.001 0.000 0.292 153 I C 0.478 176.792 176.117 0.328 0.000 0.989 153 I CA -0.147 61.084 61.300 -0.115 0.000 1.188 153 I CB 0.299 38.051 38.000 -0.414 0.000 1.342 153 I HN 0.735 nan 8.210 nan 0.000 0.457 154 A N 6.768 129.715 122.820 0.212 0.000 2.325 154 A HA 0.727 5.046 4.320 -0.001 0.000 0.333 154 A C -1.405 176.444 177.584 0.442 0.000 1.155 154 A CA -0.402 51.832 52.037 0.328 0.000 0.814 154 A CB 1.442 20.440 19.000 -0.005 0.000 1.206 154 A HN 0.647 nan 8.150 nan 0.000 0.482 155 Y N 1.931 122.523 120.300 0.488 0.000 2.576 155 Y HA 0.560 5.109 4.550 -0.001 0.000 0.346 155 Y C -0.704 175.379 175.900 0.304 0.000 1.018 155 Y CA -1.110 57.276 58.100 0.477 0.000 1.050 155 Y CB 1.761 40.447 38.460 0.377 0.000 1.280 155 Y HN 0.717 nan 8.280 nan 0.000 0.474 156 N N 4.998 123.121 118.700 -0.961 0.000 2.314 156 N HA 0.327 5.066 4.740 -0.001 0.000 0.294 156 N C -2.565 172.277 175.510 -1.114 0.000 1.029 156 N CA -2.181 50.253 53.050 -1.026 0.000 0.845 156 N CB 2.833 40.488 38.487 -1.386 0.000 1.321 156 N HN 0.376 nan 8.380 nan 0.000 0.481 157 P HA -0.115 nan 4.420 nan 0.000 0.218 157 P C 0.168 177.291 177.300 -0.296 0.000 1.150 157 P CA 1.527 64.408 63.100 -0.365 0.000 0.841 157 P CB 0.097 31.612 31.700 -0.309 0.000 0.784 158 N N -1.721 116.784 118.700 -0.326 0.000 2.416 158 N HA 0.157 4.896 4.740 -0.001 0.000 0.215 158 N C 1.193 176.624 175.510 -0.132 0.000 1.208 158 N CA 0.470 53.405 53.050 -0.192 0.000 0.834 158 N CB -0.310 38.075 38.487 -0.171 0.000 1.072 158 N HN 0.072 nan 8.380 nan 0.000 0.472 159 G N 0.094 108.808 108.800 -0.143 0.000 2.363 159 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.238 159 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.238 159 G C 0.359 175.364 174.900 0.175 0.000 1.062 159 G CA -0.295 44.876 45.100 0.118 0.000 0.629 159 G HN 0.400 nan 8.290 nan 0.000 0.514 160 N N 1.807 120.513 118.700 0.010 0.000 2.416 160 N HA 0.555 5.294 4.740 -0.001 0.000 0.246 160 N C 0.131 175.861 175.510 0.366 0.000 1.260 160 N CA 1.136 54.295 53.050 0.181 0.000 0.897 160 N CB 1.001 39.577 38.487 0.149 0.000 1.110 160 N HN 1.299 nan 8.380 nan 0.000 0.439 161 A N 2.443 125.566 122.820 0.506 0.000 2.488 161 A HA 0.640 4.959 4.320 -0.001 0.000 0.298 161 A C -0.972 176.689 177.584 0.128 0.000 1.044 161 A CA -0.632 51.676 52.037 0.452 0.000 0.693 161 A CB 0.913 20.007 19.000 0.157 0.000 1.272 161 A HN 0.521 nan 8.150 nan 0.000 0.402 162 L N 1.303 122.401 121.223 -0.208 0.000 2.271 162 L HA 0.663 5.003 4.340 -0.001 0.000 0.265 162 L C -0.791 175.884 176.870 -0.325 0.000 1.013 162 L CA -1.012 53.621 54.840 -0.344 0.000 0.820 162 L CB 2.047 43.678 42.059 -0.714 0.000 1.352 162 L HN 0.856 nan 8.230 nan 0.000 0.443 163 D N 0.010 120.264 120.400 -0.242 0.000 2.542 163 D HA 0.372 5.011 4.640 -0.001 0.000 0.252 163 D C -1.176 175.080 176.300 -0.073 0.000 1.222 163 D CA -0.482 53.386 54.000 -0.220 0.000 0.895 163 D CB 2.129 42.774 40.800 -0.260 0.000 1.207 163 D HN 0.496 nan 8.370 nan 0.000 0.558 164 E N 0.564 120.780 120.200 0.027 0.000 2.343 164 E HA 0.263 4.612 4.350 -0.001 0.000 0.270 164 E C -0.418 176.279 176.600 0.162 0.000 0.895 164 E CA -1.130 55.314 56.400 0.073 0.000 0.767 164 E CB 2.156 31.880 29.700 0.041 0.000 1.248 164 E HN 0.478 nan 8.360 nan 0.000 0.440 165 S N 0.603 116.364 115.700 0.101 0.000 3.129 165 S HA -0.156 4.313 4.470 -0.001 0.000 0.371 165 S C 1.004 175.680 174.600 0.127 0.000 1.196 165 S CA -0.200 58.048 58.200 0.079 0.000 0.989 165 S CB -0.181 63.062 63.200 0.072 0.000 0.695 165 S HN 0.694 nan 8.310 nan 0.000 0.499 166 c N 4.160 122.730 118.600 -0.050 0.000 2.434 166 c HA 0.030 4.600 4.570 -0.001 0.000 0.298 166 c C 2.065 176.141 174.090 -0.023 0.000 1.495 166 c CA 0.256 56.453 56.329 -0.219 0.000 1.756 166 c CB -1.425 40.855 42.510 -0.385 0.000 1.647 166 c HN 0.865 nan 8.230 nan 0.000 0.579 167 E N 0.440 120.694 120.200 0.090 0.000 2.501 167 E HA 0.095 4.444 4.350 -0.001 0.000 0.200 167 E C -0.064 176.666 176.600 0.217 0.000 1.016 167 E CA 0.108 56.589 56.400 0.134 0.000 0.921 167 E CB 0.158 29.903 29.700 0.075 0.000 1.034 167 E HN 0.647 nan 8.360 nan 0.000 0.468 168 D N 0.627 121.233 120.400 0.343 0.000 2.398 168 D HA 0.130 4.769 4.640 -0.001 0.000 0.264 168 D C 0.200 176.725 176.300 0.374 0.000 1.263 168 D CA 0.241 54.424 54.000 0.304 0.000 1.037 168 D CB 0.694 41.649 40.800 0.258 0.000 1.101 168 D HN -0.257 nan 8.370 nan 0.000 0.551 169 K N 1.289 121.806 120.400 0.195 0.000 2.687 169 K HA 0.342 4.661 4.320 -0.001 0.000 0.197 169 K C -0.907 175.671 176.600 -0.037 0.000 1.049 169 K CA -0.634 55.754 56.287 0.169 0.000 1.030 169 K CB 0.696 33.271 32.500 0.125 0.000 1.261 169 K HN 0.246 nan 8.250 nan 0.000 0.565 170 N N 1.183 119.707 118.700 -0.293 0.000 2.530 170 N HA 0.403 5.143 4.740 -0.001 0.000 0.283 170 N C 0.011 175.338 175.510 -0.304 0.000 1.238 170 N CA -0.661 52.048 53.050 -0.569 0.000 0.971 170 N CB 0.931 38.678 38.487 -1.232 0.000 1.195 170 N HN 0.195 nan 8.380 nan 0.000 0.583 171 R N -0.652 119.691 120.500 -0.261 0.000 2.543 171 R HA 0.343 4.682 4.340 -0.001 0.000 0.268 171 R C -0.642 175.843 176.300 0.308 0.000 1.067 171 R CA -0.390 55.708 56.100 -0.005 0.000 1.142 171 R CB 0.506 30.681 30.300 -0.208 0.000 1.110 171 R HN 0.608 nan 8.270 nan 0.000 0.549 172 Y N -1.458 119.043 120.300 0.334 0.000 2.630 172 Y HA 0.735 5.284 4.550 -0.001 0.000 0.337 172 Y C -0.679 175.453 175.900 0.387 0.000 1.051 172 Y CA -1.446 56.904 58.100 0.417 0.000 1.121 172 Y CB 1.102 39.772 38.460 0.350 0.000 1.299 172 Y HN 0.267 nan 8.280 nan 0.000 0.498 173 I N 2.449 123.318 120.570 0.498 0.000 2.529 173 I HA 0.360 4.530 4.170 -0.001 0.000 0.284 173 I C -1.136 175.207 176.117 0.376 0.000 1.088 173 I CA -0.436 61.060 61.300 0.327 0.000 1.062 173 I CB 1.327 39.439 38.000 0.186 0.000 1.218 173 I HN 0.741 nan 8.210 nan 0.000 0.442 174 c N 4.266 123.108 118.600 0.405 0.000 2.349 174 c HA 0.760 5.330 4.570 -0.001 0.000 0.361 174 c C 0.060 174.396 174.090 0.410 0.000 1.189 174 c CA -0.753 55.809 56.329 0.388 0.000 2.155 174 c CB 1.328 44.112 42.510 0.457 0.000 2.336 174 c HN 0.798 nan 8.230 nan 0.000 0.540 175 K N 0.961 121.539 120.400 0.297 0.000 2.588 175 K HA 0.288 4.607 4.320 -0.001 0.000 0.250 175 K C -1.379 175.226 176.600 0.009 0.000 0.972 175 K CA -0.173 56.176 56.287 0.102 0.000 0.821 175 K CB 0.845 33.292 32.500 -0.089 0.000 1.249 175 K HN 0.814 nan 8.250 nan 0.000 0.442 176 Q N 2.945 122.714 119.800 -0.051 0.000 2.279 176 Q HA 0.097 4.436 4.340 -0.001 0.000 0.256 176 Q C 0.144 176.059 176.000 -0.143 0.000 0.937 176 Q CA -0.196 55.532 55.803 -0.125 0.000 0.933 176 Q CB 1.911 30.517 28.738 -0.220 0.000 1.189 176 Q HN 0.629 nan 8.270 nan 0.000 0.417 177 Q N 2.913 122.646 119.800 -0.111 0.000 2.423 177 Q HA 0.195 4.534 4.340 -0.001 0.000 0.231 177 Q C -0.569 175.383 176.000 -0.081 0.000 0.894 177 Q CA 0.472 56.213 55.803 -0.103 0.000 0.938 177 Q CB 0.790 29.475 28.738 -0.089 0.000 1.079 177 Q HN 0.601 nan 8.270 nan 0.000 0.552 178 L N 1.274 122.453 121.223 -0.074 0.000 2.436 178 L HA 0.412 4.751 4.340 -0.001 0.000 0.268 178 L C 0.148 176.980 176.870 -0.063 0.000 0.974 178 L CA -0.637 54.166 54.840 -0.061 0.000 0.826 178 L CB 2.492 44.522 42.059 -0.049 0.000 1.291 178 L HN 0.079 nan 8.230 nan 0.000 0.406 179 I N 0.000 120.535 120.570 -0.059 0.000 2.984 179 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 179 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 179 I CB 0.000 37.971 38.000 -0.047 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494