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 2gid_1_G DATA FIRST_RESID 59 DATA SEQUENCE PSLAQQRARR AQLPPAFDVV HWNDEDISRG HLLRVLHRDT FVVLDYHRQA DATA SEQUENCE RXLTEEGNKA ERVVSVXLPA VYTARFLAVL EGRSEKVEVH SRYTNATFTP DATA SEQUENCE NPAAPYTFTL KCTSTRPXXX XXXXXXXXXD ETFEWTVEFD VAESLXLQRF DATA SEQUENCE LTQALHYNTG FAR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.305 177.300 0.009 0.000 1.155 59 P CA 0.000 63.105 63.100 0.008 0.000 0.800 59 P CB 0.000 31.704 31.700 0.007 0.000 0.726 60 S N -0.145 115.561 115.700 0.009 0.000 2.507 60 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 60 S C 1.386 175.994 174.600 0.012 0.000 0.988 60 S CA 0.558 58.764 58.200 0.010 0.000 0.944 60 S CB -0.101 63.105 63.200 0.010 0.000 0.762 60 S HN 0.056 nan 8.310 nan 0.000 0.526 61 L N 0.326 121.556 121.223 0.012 0.000 2.672 61 L HA 0.468 4.808 4.340 -0.000 0.000 0.236 61 L C 1.856 178.734 176.870 0.013 0.000 1.092 61 L CA 0.655 55.503 54.840 0.014 0.000 0.887 61 L CB -1.423 40.644 42.059 0.014 0.000 1.168 61 L HN 0.403 nan 8.230 nan 0.000 0.502 62 A N 0.122 122.949 122.820 0.011 0.000 2.358 62 A HA 0.088 4.408 4.320 -0.000 0.000 0.232 62 A C 1.104 178.694 177.584 0.010 0.000 1.498 62 A CA 0.648 52.691 52.037 0.010 0.000 1.400 62 A CB -0.534 18.471 19.000 0.009 0.000 0.852 62 A HN 0.558 nan 8.150 nan 0.000 0.605 63 Q N -1.614 118.193 119.800 0.012 0.000 1.778 63 Q HA -0.020 4.319 4.340 -0.000 0.000 0.170 63 Q C 1.161 177.170 176.000 0.014 0.000 0.765 63 Q CA 0.401 56.212 55.803 0.012 0.000 0.842 63 Q CB 0.237 28.982 28.738 0.012 0.000 1.226 63 Q HN 0.926 nan 8.270 nan 0.000 0.387 64 Q N -0.319 119.490 119.800 0.015 0.000 2.425 64 Q HA 0.144 4.484 4.340 -0.000 0.000 0.204 64 Q C 1.630 177.641 176.000 0.017 0.000 0.933 64 Q CA 0.288 56.101 55.803 0.018 0.000 0.939 64 Q CB 0.418 29.168 28.738 0.020 0.000 1.044 64 Q HN -0.073 nan 8.270 nan 0.000 0.513 65 R N 0.168 120.677 120.500 0.015 0.000 2.279 65 R HA 0.300 4.640 4.340 -0.000 0.000 0.195 65 R C 1.515 177.822 176.300 0.011 0.000 0.905 65 R CA 0.937 57.045 56.100 0.013 0.000 1.044 65 R CB 0.108 30.415 30.300 0.012 0.000 1.056 65 R HN 0.336 nan 8.270 nan 0.000 0.535 66 A N 0.851 123.677 122.820 0.011 0.000 1.855 66 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 66 A C 2.058 179.648 177.584 0.011 0.000 1.195 66 A CA 0.664 52.707 52.037 0.010 0.000 0.610 66 A CB -0.193 18.813 19.000 0.010 0.000 0.837 66 A HN 0.094 nan 8.150 nan 0.000 0.444 67 R N -1.068 119.440 120.500 0.013 0.000 2.153 67 R HA 0.027 4.367 4.340 -0.000 0.000 0.218 67 R C 2.311 178.621 176.300 0.018 0.000 1.072 67 R CA 0.423 56.532 56.100 0.015 0.000 0.990 67 R CB -0.336 29.974 30.300 0.017 0.000 0.889 67 R HN 0.328 nan 8.270 nan 0.000 0.452 68 R N 1.538 122.048 120.500 0.018 0.000 2.097 68 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 68 R C 0.953 177.262 176.300 0.014 0.000 1.135 68 R CA 1.709 57.821 56.100 0.020 0.000 0.934 68 R CB -0.682 29.629 30.300 0.019 0.000 0.846 68 R HN 0.118 nan 8.270 nan 0.000 0.431 69 A N 1.099 123.924 122.820 0.009 0.000 2.863 69 A HA -0.002 4.318 4.320 -0.000 0.000 0.246 69 A C 0.684 178.271 177.584 0.004 0.000 1.772 69 A CA 0.499 52.537 52.037 0.002 0.000 1.456 69 A CB -0.277 18.723 19.000 0.001 0.000 0.930 69 A HN 0.565 nan 8.150 nan 0.000 0.630 70 Q N -1.406 118.399 119.800 0.009 0.000 2.340 70 Q HA 0.159 4.499 4.340 -0.000 0.000 0.173 70 Q C 0.053 176.065 176.000 0.020 0.000 0.692 70 Q CA -0.614 55.196 55.803 0.012 0.000 0.904 70 Q CB -0.069 28.677 28.738 0.013 0.000 1.228 70 Q HN 0.506 nan 8.270 nan 0.000 0.387 71 L N 3.692 124.931 121.223 0.026 0.000 2.516 71 L HA 0.091 4.431 4.340 -0.000 0.000 0.288 71 L C -2.251 174.650 176.870 0.052 0.000 1.246 71 L CA -0.719 54.144 54.840 0.039 0.000 0.844 71 L CB 0.230 42.315 42.059 0.043 0.000 1.106 71 L HN -0.045 nan 8.230 nan 0.000 0.509 72 P HA 0.253 nan 4.420 nan 0.000 0.272 72 P C -2.620 174.759 177.300 0.131 0.000 1.230 72 P CA -0.842 62.319 63.100 0.102 0.000 0.788 72 P CB 0.032 31.799 31.700 0.112 0.000 0.949 73 P HA 0.513 nan 4.420 nan 0.000 0.285 73 P C -1.140 176.393 177.300 0.388 0.000 1.259 73 P CA -0.007 63.206 63.100 0.188 0.000 0.794 73 P CB 0.949 32.688 31.700 0.067 0.000 0.940 74 A N 2.462 125.512 122.820 0.383 0.000 2.540 74 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 74 A C -1.811 175.979 177.584 0.344 0.000 1.083 74 A CA -0.561 51.716 52.037 0.399 0.000 0.650 74 A CB 0.885 19.991 19.000 0.176 0.000 1.292 74 A HN 0.515 nan 8.150 nan 0.000 0.435 75 F N -0.341 119.587 119.950 -0.037 0.000 2.631 75 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 75 F C -1.620 174.127 175.800 -0.089 0.000 1.097 75 F CA -0.770 57.207 58.000 -0.037 0.000 0.952 75 F CB 1.665 40.654 39.000 -0.018 0.000 1.307 75 F HN 0.462 nan 8.300 nan 0.000 0.450 76 D N 1.958 122.119 120.400 -0.399 0.000 2.433 76 D HA 0.471 5.111 4.640 -0.000 0.000 0.236 76 D C -1.148 174.913 176.300 -0.398 0.000 1.026 76 D CA -0.494 53.204 54.000 -0.502 0.000 0.884 76 D CB 3.041 43.677 40.800 -0.272 0.000 1.384 76 D HN 0.447 nan 8.370 nan 0.000 0.477 77 V N 1.612 121.243 119.914 -0.471 0.000 2.294 77 V HA 0.093 4.213 4.120 -0.000 0.000 0.272 77 V C 0.399 176.168 176.094 -0.540 0.000 1.027 77 V CA -0.851 61.180 62.300 -0.449 0.000 0.823 77 V CB 1.141 32.586 31.823 -0.630 0.000 1.030 77 V HN 0.334 nan 8.190 nan 0.000 0.457 78 V N 4.614 124.281 119.914 -0.411 0.000 2.415 78 V HA 0.031 4.151 4.120 -0.000 0.000 0.252 78 V C 0.813 176.706 176.094 -0.336 0.000 1.043 78 V CA 0.409 62.418 62.300 -0.485 0.000 1.149 78 V CB -1.520 30.121 31.823 -0.303 0.000 1.143 78 V HN 0.894 nan 8.190 nan 0.000 0.478 79 H N 2.784 121.486 119.070 -0.614 0.000 2.502 79 H HA 0.226 4.782 4.556 -0.000 0.000 0.268 79 H C 0.220 175.347 175.328 -0.334 0.000 1.177 79 H CA -0.762 54.954 56.048 -0.554 0.000 0.961 79 H CB 0.361 29.501 29.762 -1.037 0.000 1.737 79 H HN 0.655 nan 8.280 nan 0.000 0.569 80 W N 1.039 122.312 121.300 -0.046 0.000 1.975 80 W HA 0.069 4.729 4.660 -0.000 0.000 0.359 80 W C 0.876 177.389 176.519 -0.010 0.000 1.363 80 W CA -0.401 56.934 57.345 -0.017 0.000 1.376 80 W CB 0.471 29.931 29.460 -0.001 0.000 1.231 80 W HN 0.316 nan 8.180 nan 0.000 0.641 81 N N 0.480 119.355 118.700 0.290 0.000 3.506 81 N HA -0.084 4.655 4.740 -0.000 0.000 0.174 81 N C -0.240 175.328 175.510 0.097 0.000 1.488 81 N CA -0.009 53.134 53.050 0.155 0.000 0.834 81 N CB 0.138 38.707 38.487 0.136 0.000 1.677 81 N HN 0.460 nan 8.380 nan 0.000 0.654 82 D N 0.959 121.395 120.400 0.059 0.000 2.104 82 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 82 D C 0.675 176.985 176.300 0.017 0.000 0.994 82 D CA 1.330 55.337 54.000 0.011 0.000 0.830 82 D CB 0.226 41.020 40.800 -0.009 0.000 0.959 82 D HN 0.483 nan 8.370 nan 0.000 0.452 83 E N 0.714 120.930 120.200 0.026 0.000 2.492 83 E HA -0.059 4.291 4.350 -0.000 0.000 0.204 83 E C -0.161 176.454 176.600 0.025 0.000 1.073 83 E CA 0.746 57.160 56.400 0.022 0.000 0.887 83 E CB -0.127 29.588 29.700 0.024 0.000 0.813 83 E HN 0.276 nan 8.360 nan 0.000 0.562 84 D N -0.858 119.562 120.400 0.033 0.000 2.540 84 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 84 D C -1.344 174.990 176.300 0.057 0.000 0.980 84 D CA -0.451 53.571 54.000 0.038 0.000 0.896 84 D CB 0.294 41.117 40.800 0.038 0.000 3.727 84 D HN -0.226 nan 8.370 nan 0.000 0.466 85 I N 2.548 123.150 120.570 0.053 0.000 2.428 85 I HA 0.488 4.658 4.170 -0.000 0.000 0.296 85 I C 1.578 177.752 176.117 0.095 0.000 0.985 85 I CA 0.012 61.358 61.300 0.077 0.000 1.260 85 I CB 0.889 38.919 38.000 0.049 0.000 1.389 85 I HN 0.755 nan 8.210 nan 0.000 0.484 86 S N 3.672 119.457 115.700 0.141 0.000 1.235 86 S HA -0.110 4.360 4.470 -0.000 0.000 0.253 86 S C 1.453 176.176 174.600 0.204 0.000 0.633 86 S CA -0.063 58.230 58.200 0.155 0.000 0.973 86 S CB -0.568 62.701 63.200 0.115 0.000 0.934 86 S HN 0.629 nan 8.310 nan 0.000 0.485 87 R N 1.821 122.434 120.500 0.188 0.000 2.090 87 R HA 0.173 4.513 4.340 -0.000 0.000 0.228 87 R C 1.469 177.991 176.300 0.369 0.000 1.110 87 R CA 1.122 57.350 56.100 0.214 0.000 0.973 87 R CB -1.149 29.229 30.300 0.129 0.000 0.869 87 R HN 0.548 nan 8.270 nan 0.000 0.440 88 G N 2.252 111.248 108.800 0.328 0.000 2.380 88 G HA2 0.326 4.286 3.960 -0.000 0.000 0.262 88 G HA3 0.326 4.286 3.960 -0.000 0.000 0.262 88 G C -0.356 174.884 174.900 0.567 0.000 1.243 88 G CA -0.051 45.288 45.100 0.398 0.000 0.865 88 G HN 0.437 nan 8.290 nan 0.000 0.513 89 H N -0.121 119.228 119.070 0.464 0.000 2.935 89 H HA 0.458 5.014 4.556 -0.000 0.000 0.297 89 H C -2.423 173.012 175.328 0.178 0.000 1.423 89 H CA -1.179 55.115 56.048 0.410 0.000 1.161 89 H CB 1.484 31.545 29.762 0.497 0.000 1.841 89 H HN 0.768 nan 8.280 nan 0.000 0.506 90 L N 2.002 123.318 121.223 0.155 0.000 2.617 90 L HA 0.316 4.656 4.340 -0.000 0.000 0.259 90 L C -1.778 175.084 176.870 -0.013 0.000 0.995 90 L CA -0.538 54.183 54.840 -0.199 0.000 0.899 90 L CB 1.135 42.814 42.059 -0.633 0.000 1.181 90 L HN 0.623 nan 8.230 nan 0.000 0.437 91 L N 4.578 125.774 121.223 -0.045 0.000 2.380 91 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 91 L C -0.430 176.286 176.870 -0.256 0.000 1.138 91 L CA 0.442 55.233 54.840 -0.082 0.000 0.832 91 L CB 0.537 42.568 42.059 -0.047 0.000 1.124 91 L HN 0.662 nan 8.230 nan 0.000 0.454 92 R N 4.544 124.896 120.500 -0.246 0.000 2.437 92 R HA 0.654 4.994 4.340 -0.000 0.000 0.310 92 R C -1.315 174.816 176.300 -0.282 0.000 0.955 92 R CA -0.973 54.954 56.100 -0.288 0.000 0.851 92 R CB 1.766 31.985 30.300 -0.136 0.000 1.161 92 R HN 0.479 nan 8.270 nan 0.000 0.446 93 V N 4.887 124.528 119.914 -0.455 0.000 2.532 93 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 93 V C -0.316 175.638 176.094 -0.233 0.000 1.041 93 V CA -0.652 61.442 62.300 -0.343 0.000 0.926 93 V CB 1.401 32.971 31.823 -0.422 0.000 0.992 93 V HN 0.515 nan 8.190 nan 0.000 0.457 94 L N 2.695 123.922 121.223 0.007 0.000 2.389 94 L HA 0.600 4.940 4.340 -0.000 0.000 0.249 94 L C -0.398 176.766 176.870 0.490 0.000 1.083 94 L CA -0.602 54.395 54.840 0.262 0.000 0.876 94 L CB 1.439 43.596 42.059 0.163 0.000 1.489 94 L HN 0.661 nan 8.230 nan 0.000 0.412 95 H N 1.481 120.766 119.070 0.357 0.000 2.854 95 H HA 0.463 5.019 4.556 -0.000 0.000 0.275 95 H C -1.210 174.192 175.328 0.124 0.000 1.198 95 H CA -0.472 55.718 56.048 0.236 0.000 1.489 95 H CB 0.927 30.770 29.762 0.135 0.000 1.519 95 H HN 0.452 nan 8.280 nan 0.000 0.503 96 R N 3.417 123.829 120.500 -0.148 0.000 2.338 96 R HA 0.129 4.469 4.340 -0.000 0.000 0.317 96 R C 0.313 176.455 176.300 -0.264 0.000 0.968 96 R CA -0.043 55.984 56.100 -0.121 0.000 0.849 96 R CB 1.650 31.964 30.300 0.022 0.000 1.128 96 R HN 0.899 nan 8.270 nan 0.000 0.448 97 D N 1.650 121.899 120.400 -0.252 0.000 4.543 97 D HA -0.297 4.343 4.640 -0.000 0.000 0.195 97 D C -0.108 175.917 176.300 -0.459 0.000 0.625 97 D CA 3.048 56.872 54.000 -0.294 0.000 1.383 97 D CB -0.878 39.746 40.800 -0.292 0.000 0.867 97 D HN 0.649 nan 8.370 nan 0.000 0.458 98 T N -2.709 111.445 114.554 -0.666 0.000 4.130 98 T HA 0.504 4.854 4.350 -0.000 0.000 0.262 98 T C -0.282 174.053 174.700 -0.608 0.000 0.951 98 T CA -0.634 61.121 62.100 -0.575 0.000 1.180 98 T CB -1.012 67.575 68.868 -0.468 0.000 1.009 98 T HN 0.331 nan 8.240 nan 0.000 0.536 99 F N 0.299 120.149 119.950 -0.167 0.000 2.565 99 F HA 0.602 5.129 4.527 -0.000 0.000 0.313 99 F C -0.174 175.638 175.800 0.020 0.000 1.091 99 F CA -1.621 56.355 58.000 -0.040 0.000 0.915 99 F CB 2.274 41.254 39.000 -0.033 0.000 1.208 99 F HN -0.118 nan 8.300 nan 0.000 0.453 100 V N 4.376 124.487 119.914 0.328 0.000 2.356 100 V HA 0.138 4.258 4.120 -0.000 0.000 0.258 100 V C -0.142 176.061 176.094 0.182 0.000 1.065 100 V CA -0.521 61.935 62.300 0.260 0.000 0.935 100 V CB 0.464 32.420 31.823 0.222 0.000 1.061 100 V HN 0.430 nan 8.190 nan 0.000 0.484 101 V N 7.116 127.126 119.914 0.159 0.000 2.432 101 V HA 0.348 4.468 4.120 -0.000 0.000 0.271 101 V C 0.103 176.224 176.094 0.045 0.000 1.046 101 V CA -0.380 61.978 62.300 0.097 0.000 0.945 101 V CB 1.091 32.968 31.823 0.090 0.000 0.992 101 V HN 0.612 nan 8.190 nan 0.000 0.471 102 L N 4.604 125.857 121.223 0.050 0.000 2.295 102 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 102 L C -0.725 176.147 176.870 0.003 0.000 1.018 102 L CA -0.436 54.431 54.840 0.045 0.000 0.841 102 L CB 1.235 43.384 42.059 0.150 0.000 1.218 102 L HN 0.511 nan 8.230 nan 0.000 0.424 103 D N 3.001 123.349 120.400 -0.087 0.000 2.443 103 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 103 D C -0.719 175.358 176.300 -0.372 0.000 1.097 103 D CA -0.009 53.852 54.000 -0.231 0.000 0.865 103 D CB 1.247 41.891 40.800 -0.259 0.000 1.034 103 D HN 0.359 nan 8.370 nan 0.000 0.511 104 Y N 3.479 123.504 120.300 -0.457 0.000 2.327 104 Y HA 0.180 4.730 4.550 -0.000 0.000 0.336 104 Y C -0.304 175.396 175.900 -0.333 0.000 1.035 104 Y CA -0.586 57.283 58.100 -0.384 0.000 1.165 104 Y CB 0.587 38.728 38.460 -0.531 0.000 1.181 104 Y HN 0.325 nan 8.280 nan 0.000 0.494 105 H N 5.700 124.621 119.070 -0.249 0.000 2.529 105 H HA 0.331 4.887 4.556 -0.000 0.000 0.348 105 H C -0.856 174.275 175.328 -0.328 0.000 1.079 105 H CA -1.046 54.843 56.048 -0.265 0.000 1.198 105 H CB 1.566 31.333 29.762 0.007 0.000 1.521 105 H HN 0.699 nan 8.280 nan 0.000 0.514 106 R N 1.475 121.879 120.500 -0.159 0.000 2.255 106 R HA 0.324 4.664 4.340 -0.000 0.000 0.326 106 R C 0.105 176.468 176.300 0.106 0.000 0.986 106 R CA -0.823 55.258 56.100 -0.030 0.000 0.847 106 R CB 1.454 31.714 30.300 -0.067 0.000 1.111 106 R HN 0.524 nan 8.270 nan 0.000 0.452 107 Q N 2.044 121.973 119.800 0.216 0.000 2.479 107 Q HA 0.105 4.445 4.340 -0.000 0.000 0.267 107 Q C -0.356 175.641 176.000 -0.006 0.000 1.071 107 Q CA 0.838 56.699 55.803 0.095 0.000 0.935 107 Q CB 0.958 29.745 28.738 0.082 0.000 1.295 107 Q HN 0.892 nan 8.270 nan 0.000 0.476 108 A N 3.561 126.326 122.820 -0.092 0.000 1.848 108 A HA 0.260 4.580 4.320 -0.000 0.000 0.184 108 A C 0.231 177.751 177.584 -0.107 0.000 1.946 108 A CA -0.215 51.774 52.037 -0.080 0.000 1.093 108 A CB 0.076 19.029 19.000 -0.078 0.000 1.014 108 A HN 0.713 nan 8.150 nan 0.000 0.638 112 T N 0.379 114.894 114.554 -0.066 0.000 3.213 112 T HA 0.341 4.691 4.350 -0.000 0.000 0.235 112 T C 0.170 174.841 174.700 -0.049 0.000 0.979 112 T CA 0.920 62.992 62.100 -0.046 0.000 1.308 112 T CB -0.588 68.264 68.868 -0.027 0.000 1.040 112 T HN 0.677 nan 8.240 nan 0.000 0.664 113 E N 1.401 121.567 120.200 -0.057 0.000 3.222 113 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 113 E C -0.798 175.771 176.600 -0.052 0.000 1.153 113 E CA -0.490 55.879 56.400 -0.052 0.000 1.762 113 E CB 0.337 30.002 29.700 -0.060 0.000 2.444 113 E HN 0.510 nan 8.360 nan 0.000 0.980 114 E N -0.297 119.864 120.200 -0.065 0.000 2.011 114 E HA 0.593 4.943 4.350 -0.000 0.000 0.233 114 E C 0.493 177.049 176.600 -0.073 0.000 1.581 114 E CA -0.368 55.996 56.400 -0.059 0.000 0.998 114 E CB -0.293 29.381 29.700 -0.044 0.000 1.568 114 E HN 1.044 nan 8.360 nan 0.000 0.554 115 G N 0.703 109.466 108.800 -0.061 0.000 2.578 115 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.232 115 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.232 115 G C -0.091 174.768 174.900 -0.068 0.000 1.176 115 G CA 0.834 45.895 45.100 -0.066 0.000 0.968 115 G HN 1.277 nan 8.290 nan 0.000 0.583 116 N N -0.480 118.169 118.700 -0.085 0.000 2.118 116 N HA 0.392 5.132 4.740 -0.000 0.000 0.226 116 N C 0.943 176.385 175.510 -0.113 0.000 1.305 116 N CA 0.746 53.746 53.050 -0.083 0.000 0.890 116 N CB 0.852 39.294 38.487 -0.075 0.000 1.118 116 N HN 0.727 nan 8.380 nan 0.000 0.511 117 K N -0.607 119.693 120.400 -0.167 0.000 9.558 117 K HA -0.272 4.048 4.320 -0.000 0.000 0.506 117 K C 0.082 176.526 176.600 -0.261 0.000 0.377 117 K CA 2.193 58.303 56.287 -0.295 0.000 1.944 117 K CB -1.751 30.516 32.500 -0.388 0.000 0.745 117 K HN 0.563 nan 8.250 nan 0.000 1.070 118 A N 0.287 123.037 122.820 -0.115 0.000 2.430 118 A HA 0.750 5.070 4.320 -0.000 0.000 0.300 118 A C -1.334 176.170 177.584 -0.134 0.000 1.124 118 A CA -0.048 51.978 52.037 -0.018 0.000 0.766 118 A CB 1.878 21.048 19.000 0.283 0.000 1.328 118 A HN 0.224 nan 8.150 nan 0.000 0.424 119 E N 0.533 120.672 120.200 -0.102 0.000 2.290 119 E HA 0.417 4.767 4.350 -0.000 0.000 0.274 119 E C -0.401 176.227 176.600 0.046 0.000 0.889 119 E CA -0.711 55.619 56.400 -0.117 0.000 0.760 119 E CB 1.547 31.204 29.700 -0.072 0.000 1.206 119 E HN 0.723 nan 8.360 nan 0.000 0.419 120 R N 2.295 122.880 120.500 0.141 0.000 2.740 120 R HA 0.049 4.389 4.340 -0.000 0.000 0.263 120 R C -0.299 176.032 176.300 0.050 0.000 0.997 120 R CA 0.587 56.878 56.100 0.319 0.000 1.108 120 R CB 0.397 30.812 30.300 0.193 0.000 0.969 120 R HN 0.438 nan 8.270 nan 0.000 0.431 121 V N 2.764 122.651 119.914 -0.046 0.000 5.865 121 V HA 0.145 4.265 4.120 -0.000 0.000 0.079 121 V C -0.391 175.641 176.094 -0.102 0.000 0.839 121 V CA -0.206 62.029 62.300 -0.109 0.000 1.257 121 V CB -0.118 31.597 31.823 -0.179 0.000 2.236 121 V HN 0.562 nan 8.190 nan 0.000 0.481 122 V N 1.355 121.176 119.914 -0.155 0.000 2.583 122 V HA 0.695 4.814 4.120 -0.000 0.000 0.287 122 V C -0.157 175.818 176.094 -0.198 0.000 1.051 122 V CA 0.563 62.758 62.300 -0.175 0.000 1.010 122 V CB 1.347 32.943 31.823 -0.379 0.000 0.988 122 V HN 0.700 nan 8.190 nan 0.000 0.478 123 S N 4.490 120.152 115.700 -0.064 0.000 2.538 123 S HA 0.788 5.258 4.470 -0.000 0.000 0.288 123 S C -0.860 173.777 174.600 0.061 0.000 1.108 123 S CA -0.534 57.653 58.200 -0.023 0.000 0.971 123 S CB 1.672 64.860 63.200 -0.021 0.000 1.041 123 S HN 0.761 nan 8.310 nan 0.000 0.483 127 P HA 0.161 nan 4.420 nan 0.000 0.272 127 P C 0.316 177.758 177.300 0.237 0.000 1.223 127 P CA -0.191 63.062 63.100 0.254 0.000 0.784 127 P CB 1.093 32.738 31.700 -0.092 0.000 0.923 128 A N 2.608 125.549 122.820 0.201 0.000 2.024 128 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 128 A C 2.090 179.751 177.584 0.129 0.000 1.164 128 A CA 1.957 54.078 52.037 0.141 0.000 0.643 128 A CB -1.582 17.446 19.000 0.047 0.000 0.806 128 A HN 0.472 nan 8.150 nan 0.000 0.451 129 V N -1.294 118.667 119.914 0.078 0.000 2.295 129 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 129 V C 2.144 178.353 176.094 0.191 0.000 1.049 129 V CA 1.945 64.287 62.300 0.070 0.000 1.024 129 V CB -0.796 31.015 31.823 -0.019 0.000 0.648 129 V HN 0.641 nan 8.190 nan 0.000 0.447 130 Y N 1.646 122.015 120.300 0.115 0.000 2.556 130 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 130 Y C 2.529 178.566 175.900 0.228 0.000 1.149 130 Y CA 1.054 59.226 58.100 0.120 0.000 1.329 130 Y CB -1.708 36.868 38.460 0.195 0.000 0.975 130 Y HN 0.379 nan 8.280 nan 0.000 0.561 131 T N 0.059 114.831 114.554 0.362 0.000 2.542 131 T HA -0.200 4.150 4.350 -0.000 0.000 0.257 131 T C 2.229 177.058 174.700 0.215 0.000 1.111 131 T CA 1.773 64.049 62.100 0.292 0.000 1.203 131 T CB -0.760 68.228 68.868 0.201 0.000 0.866 131 T HN 0.352 nan 8.240 nan 0.000 0.399 132 A N 1.528 124.431 122.820 0.139 0.000 2.245 132 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 132 A C 2.282 179.907 177.584 0.068 0.000 1.171 132 A CA 1.380 53.469 52.037 0.087 0.000 0.688 132 A CB -0.607 18.431 19.000 0.063 0.000 0.781 132 A HN 0.446 nan 8.150 nan 0.000 0.479 133 R N -1.842 118.706 120.500 0.079 0.000 2.055 133 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 133 R C 1.774 178.020 176.300 -0.090 0.000 1.135 133 R CA 1.407 57.486 56.100 -0.035 0.000 0.959 133 R CB -0.501 29.739 30.300 -0.101 0.000 0.854 133 R HN 0.532 nan 8.270 nan 0.000 0.431 134 F N 1.526 121.431 119.950 -0.074 0.000 2.095 134 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 134 F C 2.371 178.096 175.800 -0.125 0.000 1.104 134 F CA 1.219 59.121 58.000 -0.163 0.000 1.232 134 F CB -0.508 38.291 39.000 -0.336 0.000 0.987 134 F HN -0.056 nan 8.300 nan 0.000 0.475 135 L N -0.546 120.739 121.223 0.104 0.000 2.189 135 L HA -0.313 4.027 4.340 -0.000 0.000 0.214 135 L C 2.611 179.484 176.870 0.006 0.000 1.097 135 L CA 1.008 55.865 54.840 0.029 0.000 0.764 135 L CB -0.828 41.249 42.059 0.030 0.000 0.900 135 L HN 0.212 nan 8.230 nan 0.000 0.436 136 A N -0.432 122.391 122.820 0.005 0.000 1.865 136 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 136 A C 2.233 179.804 177.584 -0.021 0.000 1.191 136 A CA 1.961 53.990 52.037 -0.013 0.000 0.623 136 A CB -0.804 18.179 19.000 -0.028 0.000 0.826 136 A HN 0.194 nan 8.150 nan 0.000 0.444 137 V N 0.086 119.991 119.914 -0.015 0.000 2.214 137 V HA -0.305 3.815 4.120 -0.000 0.000 0.244 137 V C 2.509 178.515 176.094 -0.146 0.000 1.045 137 V CA 2.177 64.451 62.300 -0.044 0.000 0.993 137 V CB -1.176 30.684 31.823 0.063 0.000 0.633 137 V HN 0.585 nan 8.190 nan 0.000 0.449 138 L N -0.091 121.006 121.223 -0.209 0.000 2.113 138 L HA -0.330 4.010 4.340 -0.000 0.000 0.221 138 L C 2.459 179.274 176.870 -0.093 0.000 1.084 138 L CA 2.266 56.900 54.840 -0.343 0.000 0.787 138 L CB -0.802 41.155 42.059 -0.170 0.000 0.893 138 L HN 0.443 nan 8.230 nan 0.000 0.440 139 E N -0.810 119.361 120.200 -0.050 0.000 2.358 139 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 139 E C 1.150 177.746 176.600 -0.007 0.000 1.010 139 E CA 0.528 56.914 56.400 -0.024 0.000 0.856 139 E CB 0.104 29.789 29.700 -0.025 0.000 0.795 139 E HN 0.576 nan 8.360 nan 0.000 0.504 140 G N 1.131 109.937 108.800 0.011 0.000 2.309 140 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.183 140 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.183 140 G C 0.261 175.176 174.900 0.024 0.000 1.063 140 G CA 0.066 45.193 45.100 0.044 0.000 0.768 140 G HN 0.112 nan 8.290 nan 0.000 0.490 141 R N -0.506 119.998 120.500 0.006 0.000 2.450 141 R HA 0.445 4.785 4.340 -0.000 0.000 0.149 141 R C 1.507 177.804 176.300 -0.006 0.000 1.895 141 R CA 0.361 56.461 56.100 0.000 0.000 1.488 141 R CB -0.421 29.874 30.300 -0.007 0.000 1.316 141 R HN 0.344 nan 8.270 nan 0.000 0.474 142 S N 0.946 116.634 115.700 -0.020 0.000 2.584 142 S HA -0.001 4.469 4.470 -0.000 0.000 0.270 142 S C 0.574 175.158 174.600 -0.027 0.000 1.346 142 S CA -0.048 58.133 58.200 -0.031 0.000 1.018 142 S CB 0.664 63.831 63.200 -0.055 0.000 0.899 142 S HN 0.216 nan 8.310 nan 0.000 0.542 143 E N 1.475 121.658 120.200 -0.029 0.000 2.498 143 E HA 0.255 4.605 4.350 -0.000 0.000 0.203 143 E C -0.048 176.522 176.600 -0.051 0.000 1.013 143 E CA 0.107 56.492 56.400 -0.025 0.000 0.927 143 E CB 0.494 30.186 29.700 -0.012 0.000 1.012 143 E HN 0.515 nan 8.360 nan 0.000 0.482 144 K N 0.022 120.383 120.400 -0.064 0.000 2.625 144 K HA 0.391 4.711 4.320 -0.000 0.000 0.284 144 K C -2.076 174.452 176.600 -0.120 0.000 0.984 144 K CA -0.643 55.596 56.287 -0.081 0.000 0.865 144 K CB 2.497 34.956 32.500 -0.070 0.000 1.468 144 K HN -0.074 nan 8.250 nan 0.000 0.407 145 V N 1.945 121.764 119.914 -0.158 0.000 2.777 145 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 145 V C -1.950 173.935 176.094 -0.347 0.000 1.112 145 V CA -0.275 61.819 62.300 -0.344 0.000 0.917 145 V CB 1.978 33.426 31.823 -0.625 0.000 1.018 145 V HN 0.840 nan 8.190 nan 0.000 0.426 146 E N 5.379 125.331 120.200 -0.413 0.000 2.145 146 E HA 0.589 4.939 4.350 -0.000 0.000 0.270 146 E C -0.857 175.418 176.600 -0.541 0.000 0.906 146 E CA -0.785 55.408 56.400 -0.345 0.000 0.761 146 E CB 2.414 31.959 29.700 -0.258 0.000 1.116 146 E HN 0.793 nan 8.360 nan 0.000 0.408 147 V N 0.524 120.261 119.914 -0.295 0.000 2.384 147 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 147 V C -0.208 176.034 176.094 0.246 0.000 1.020 147 V CA -0.639 61.580 62.300 -0.136 0.000 0.850 147 V CB 0.844 32.691 31.823 0.040 0.000 0.987 147 V HN 0.809 nan 8.190 nan 0.000 0.436 148 H N 2.648 121.854 119.070 0.226 0.000 2.539 148 H HA 0.352 4.908 4.556 -0.000 0.000 0.293 148 H C 1.169 176.600 175.328 0.171 0.000 1.156 148 H CA -0.105 56.044 56.048 0.169 0.000 1.012 148 H CB 0.804 30.651 29.762 0.142 0.000 1.600 148 H HN 0.840 nan 8.280 nan 0.000 0.538 149 S N 0.517 116.394 115.700 0.296 0.000 2.563 149 S HA -0.074 4.396 4.470 -0.000 0.000 0.269 149 S C 1.856 176.576 174.600 0.201 0.000 1.364 149 S CA -0.412 57.913 58.200 0.209 0.000 1.010 149 S CB 0.865 64.180 63.200 0.191 0.000 0.877 149 S HN 0.466 nan 8.310 nan 0.000 0.549 150 R N 1.740 122.352 120.500 0.188 0.000 2.082 150 R HA -0.037 4.302 4.340 -0.000 0.000 0.228 150 R C 1.708 178.241 176.300 0.387 0.000 1.140 150 R CA 2.201 58.464 56.100 0.272 0.000 0.920 150 R CB -1.357 29.129 30.300 0.310 0.000 0.828 150 R HN 0.898 nan 8.270 nan 0.000 0.430 151 Y N 0.373 120.715 120.300 0.069 0.000 2.502 151 Y HA 0.034 4.584 4.550 -0.000 0.000 0.295 151 Y C 0.179 176.161 175.900 0.136 0.000 1.193 151 Y CA 0.230 58.381 58.100 0.084 0.000 1.295 151 Y CB 0.279 38.776 38.460 0.063 0.000 1.059 151 Y HN 0.111 nan 8.280 nan 0.000 0.514 152 T N -2.834 111.901 114.554 0.302 0.000 3.509 152 T HA 0.239 4.589 4.350 -0.000 0.000 0.330 152 T C -1.078 173.776 174.700 0.257 0.000 0.851 152 T CA -0.804 61.482 62.100 0.310 0.000 1.057 152 T CB -0.202 68.891 68.868 0.374 0.000 1.023 152 T HN 0.091 nan 8.240 nan 0.000 0.470 153 N N 1.531 120.349 118.700 0.197 0.000 2.479 153 N HA 0.742 5.482 4.740 -0.000 0.000 0.285 153 N C -0.131 175.454 175.510 0.124 0.000 1.075 153 N CA -0.464 52.680 53.050 0.155 0.000 0.967 153 N CB 1.295 39.817 38.487 0.057 0.000 1.137 153 N HN 0.976 nan 8.380 nan 0.000 0.472 154 A N 1.079 123.973 122.820 0.123 0.000 2.506 154 A HA 0.777 5.097 4.320 -0.000 0.000 0.305 154 A C -0.968 176.632 177.584 0.026 0.000 1.166 154 A CA -0.637 51.414 52.037 0.024 0.000 0.638 154 A CB 1.128 20.100 19.000 -0.047 0.000 1.336 154 A HN 0.562 nan 8.150 nan 0.000 0.493 155 T N -2.918 111.636 114.554 0.000 0.000 2.731 155 T HA 0.712 5.062 4.350 -0.000 0.000 0.300 155 T C -1.396 173.405 174.700 0.167 0.000 1.283 155 T CA -0.349 61.769 62.100 0.030 0.000 1.005 155 T CB 1.356 70.215 68.868 -0.014 0.000 1.420 155 T HN 1.934 nan 8.240 nan 0.000 0.503 156 F N 1.478 121.423 119.950 -0.007 0.000 2.689 156 F HA 0.613 5.140 4.527 -0.000 0.000 0.332 156 F C -0.574 175.241 175.800 0.024 0.000 1.209 156 F CA -0.032 58.021 58.000 0.089 0.000 1.028 156 F CB 1.565 40.766 39.000 0.335 0.000 1.291 156 F HN 1.162 nan 8.300 nan 0.000 0.500 157 T N 2.926 117.210 114.554 -0.450 0.000 2.804 157 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 157 T C -3.253 171.282 174.700 -0.275 0.000 1.099 157 T CA -2.559 59.338 62.100 -0.338 0.000 1.011 157 T CB 2.249 71.036 68.868 -0.135 0.000 1.291 157 T HN 0.242 nan 8.240 nan 0.000 0.523 158 P HA 0.374 nan 4.420 nan 0.000 0.282 158 P C -0.878 176.446 177.300 0.039 0.000 1.249 158 P CA -0.673 62.580 63.100 0.256 0.000 0.806 158 P CB 0.485 32.340 31.700 0.257 0.000 0.984 159 N N 2.876 121.547 118.700 -0.048 0.000 2.426 159 N HA 0.169 4.909 4.740 -0.000 0.000 0.275 159 N C -1.604 173.850 175.510 -0.095 0.000 1.019 159 N CA -2.181 50.822 53.050 -0.078 0.000 0.941 159 N CB 1.119 39.547 38.487 -0.098 0.000 1.123 159 N HN 0.234 nan 8.380 nan 0.000 0.486 160 P HA 0.005 nan 4.420 nan 0.000 0.224 160 P C 0.806 178.057 177.300 -0.081 0.000 1.157 160 P CA 0.506 63.565 63.100 -0.069 0.000 0.799 160 P CB 0.318 31.989 31.700 -0.047 0.000 0.809 161 A N 0.150 122.925 122.820 -0.076 0.000 2.070 161 A HA 0.252 4.572 4.320 -0.000 0.000 0.220 161 A C 1.365 178.892 177.584 -0.094 0.000 1.159 161 A CA 1.325 53.318 52.037 -0.073 0.000 0.656 161 A CB -0.762 18.203 19.000 -0.059 0.000 0.800 161 A HN 0.386 nan 8.150 nan 0.000 0.453 162 A N -1.163 121.580 122.820 -0.128 0.000 2.520 162 A HA 0.651 4.971 4.320 -0.000 0.000 0.298 162 A C -3.303 174.128 177.584 -0.255 0.000 1.051 162 A CA -1.526 50.412 52.037 -0.166 0.000 0.690 162 A CB 0.980 19.899 19.000 -0.135 0.000 1.281 162 A HN 0.006 nan 8.150 nan 0.000 0.402 163 P HA 0.455 nan 4.420 nan 0.000 0.280 163 P C -1.084 175.846 177.300 -0.618 0.000 1.244 163 P CA 0.555 63.282 63.100 -0.622 0.000 0.784 163 P CB -0.010 31.185 31.700 -0.841 0.000 0.913 164 Y N -0.319 119.838 120.300 -0.238 0.000 3.477 164 Y HA -0.178 4.372 4.550 -0.000 0.000 0.216 164 Y C 0.423 175.962 175.900 -0.603 0.000 1.296 164 Y CA 0.655 58.578 58.100 -0.295 0.000 1.535 164 Y CB -3.149 35.280 38.460 -0.053 0.000 1.482 164 Y HN 0.430 nan 8.280 nan 0.000 0.597 165 T N -2.325 111.662 114.554 -0.944 0.000 2.916 165 T HA 0.890 5.240 4.350 -0.000 0.000 0.305 165 T C -0.659 173.345 174.700 -1.159 0.000 1.119 165 T CA -0.738 60.898 62.100 -0.773 0.000 1.008 165 T CB 2.581 71.266 68.868 -0.305 0.000 1.129 165 T HN 0.061 nan 8.240 nan 0.000 0.480 166 F N -0.357 119.661 119.950 0.113 0.000 2.726 166 F HA 0.810 5.337 4.527 -0.000 0.000 0.324 166 F C 0.067 175.901 175.800 0.057 0.000 1.140 166 F CA -1.038 56.945 58.000 -0.028 0.000 0.964 166 F CB 1.888 40.724 39.000 -0.274 0.000 1.399 166 F HN 0.658 nan 8.300 nan 0.000 0.491 167 T N 2.075 116.694 114.554 0.109 0.000 2.881 167 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 167 T C -1.708 173.062 174.700 0.116 0.000 1.000 167 T CA -0.356 61.810 62.100 0.110 0.000 0.978 167 T CB 1.790 70.664 68.868 0.010 0.000 0.997 167 T HN 0.512 nan 8.240 nan 0.000 0.443 168 L N 4.649 126.007 121.223 0.225 0.000 2.387 168 L HA 0.483 4.823 4.340 -0.000 0.000 0.259 168 L C -0.001 176.788 176.870 -0.135 0.000 1.050 168 L CA -0.635 54.334 54.840 0.215 0.000 0.922 168 L CB -0.157 42.142 42.059 0.400 0.000 1.280 168 L HN 0.546 nan 8.230 nan 0.000 0.449 169 K N 3.256 123.555 120.400 -0.167 0.000 2.098 169 K HA 0.759 5.079 4.320 -0.000 0.000 0.261 169 K C -0.975 175.350 176.600 -0.458 0.000 0.987 169 K CA -0.632 55.464 56.287 -0.319 0.000 0.916 169 K CB 1.377 33.763 32.500 -0.192 0.000 1.039 169 K HN 0.441 nan 8.250 nan 0.000 0.455 170 C N 0.706 119.598 119.300 -0.680 0.000 2.994 170 C HA 0.517 4.976 4.460 -0.000 0.000 0.305 170 C C -0.519 174.279 174.990 -0.321 0.000 1.251 170 C CA -0.818 57.806 59.018 -0.657 0.000 1.478 170 C CB 1.885 28.764 27.740 -1.436 0.000 1.922 170 C HN 0.936 nan 8.230 nan 0.000 0.472 171 T N -1.388 113.132 114.554 -0.056 0.000 3.410 171 T HA 0.312 4.662 4.350 -0.000 0.000 0.328 171 T C -0.119 174.688 174.700 0.179 0.000 1.567 171 T CA -0.223 61.916 62.100 0.065 0.000 1.626 171 T CB -0.068 68.814 68.868 0.023 0.000 0.939 171 T HN 0.830 nan 8.240 nan 0.000 0.656 172 S N 1.831 117.740 115.700 0.348 0.000 2.457 172 S HA 0.296 4.766 4.470 -0.000 0.000 0.294 172 S C 0.753 175.497 174.600 0.240 0.000 1.201 172 S CA -0.618 57.800 58.200 0.362 0.000 1.112 172 S CB -0.422 63.078 63.200 0.500 0.000 1.018 172 S HN 0.811 nan 8.310 nan 0.000 0.511 173 T N 0.907 115.548 114.554 0.145 0.000 2.888 173 T HA 0.383 4.733 4.350 -0.000 0.000 0.301 173 T C -0.094 174.591 174.700 -0.024 0.000 1.001 173 T CA -0.702 61.428 62.100 0.051 0.000 1.147 173 T CB 0.458 69.325 68.868 -0.001 0.000 0.931 173 T HN 0.750 nan 8.240 nan 0.000 0.541 174 R N 4.363 124.842 120.500 -0.036 0.000 2.721 174 R HA 0.397 4.737 4.340 -0.000 0.000 0.272 174 R C -2.685 173.557 176.300 -0.096 0.000 1.721 174 R CA -1.691 54.350 56.100 -0.099 0.000 1.325 174 R CB 0.771 31.058 30.300 -0.022 0.000 1.271 174 R HN 0.597 nan 8.270 nan 0.000 0.556 189 E N -0.595 119.610 120.200 0.008 0.000 2.392 189 E HA 0.510 4.860 4.350 -0.000 0.000 0.281 189 E C -1.726 174.908 176.600 0.056 0.000 1.088 189 E CA -0.889 55.530 56.400 0.032 0.000 0.850 189 E CB 2.069 31.788 29.700 0.031 0.000 1.267 189 E HN 0.226 nan 8.360 nan 0.000 0.438 190 T N 1.086 115.696 114.554 0.094 0.000 2.863 190 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 190 T C -1.809 173.040 174.700 0.249 0.000 1.009 190 T CA -0.625 61.560 62.100 0.141 0.000 0.989 190 T CB 0.873 69.799 68.868 0.097 0.000 1.004 190 T HN 0.398 nan 8.240 nan 0.000 0.455 191 F N 3.359 123.373 119.950 0.106 0.000 2.427 191 F HA 0.588 5.115 4.527 -0.000 0.000 0.346 191 F C -0.055 175.902 175.800 0.261 0.000 1.120 191 F CA -0.955 57.136 58.000 0.152 0.000 1.033 191 F CB 1.526 40.604 39.000 0.131 0.000 1.126 191 F HN 0.480 nan 8.300 nan 0.000 0.462 192 E N 6.224 126.289 120.200 -0.226 0.000 2.204 192 E HA 0.577 4.927 4.350 -0.000 0.000 0.276 192 E C -1.050 175.338 176.600 -0.354 0.000 0.974 192 E CA -0.370 55.902 56.400 -0.214 0.000 0.815 192 E CB 1.906 31.538 29.700 -0.114 0.000 1.119 192 E HN 0.584 nan 8.360 nan 0.000 0.393 193 W N -0.690 120.326 121.300 -0.473 0.000 3.146 193 W HA 0.735 5.395 4.660 0.000 0.000 0.319 193 W C -1.267 175.032 176.519 -0.366 0.000 1.258 193 W CA -1.009 56.065 57.345 -0.452 0.000 1.189 193 W CB 0.564 29.736 29.460 -0.481 0.000 1.412 193 W HN 0.523 nan 8.180 nan 0.000 0.567 194 T N 1.348 115.712 114.554 -0.315 0.000 3.159 194 T HA 0.429 4.779 4.350 -0.000 0.000 0.343 194 T C -1.303 173.245 174.700 -0.252 0.000 1.364 194 T CA -0.462 61.418 62.100 -0.367 0.000 1.102 194 T CB 2.246 70.962 68.868 -0.255 0.000 1.263 194 T HN 0.400 nan 8.240 nan 0.000 0.477 195 V N 2.324 122.130 119.914 -0.180 0.000 2.628 195 V HA 0.613 4.733 4.120 -0.000 0.000 0.306 195 V C -0.408 175.681 176.094 -0.009 0.000 1.045 195 V CA -0.898 61.378 62.300 -0.040 0.000 0.905 195 V CB 2.074 33.799 31.823 -0.162 0.000 0.997 195 V HN 0.769 nan 8.190 nan 0.000 0.436 196 E N 2.682 122.951 120.200 0.116 0.000 2.155 196 E HA 0.422 4.772 4.350 -0.000 0.000 0.264 196 E C -1.447 175.208 176.600 0.092 0.000 0.886 196 E CA -0.354 56.117 56.400 0.118 0.000 0.752 196 E CB 1.872 31.626 29.700 0.090 0.000 1.133 196 E HN 0.499 nan 8.360 nan 0.000 0.414 197 F N 2.895 122.978 119.950 0.222 0.000 2.421 197 F HA 0.072 4.598 4.527 -0.000 0.000 0.358 197 F C 1.064 176.945 175.800 0.135 0.000 1.115 197 F CA -0.681 57.447 58.000 0.213 0.000 1.160 197 F CB 0.575 39.775 39.000 0.334 0.000 1.123 197 F HN 0.295 nan 8.300 nan 0.000 0.508 198 D N 1.351 121.905 120.400 0.257 0.000 2.348 198 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 198 D C 1.090 177.481 176.300 0.151 0.000 1.110 198 D CA -0.614 53.473 54.000 0.144 0.000 0.967 198 D CB 0.670 41.536 40.800 0.109 0.000 1.139 198 D HN 0.258 nan 8.370 nan 0.000 0.466 199 V N 1.040 121.000 119.914 0.077 0.000 2.251 199 V HA -0.395 3.725 4.120 -0.000 0.000 0.259 199 V C 2.464 178.641 176.094 0.138 0.000 1.078 199 V CA 3.248 65.605 62.300 0.095 0.000 1.072 199 V CB -1.380 30.489 31.823 0.077 0.000 0.681 199 V HN 0.828 nan 8.190 nan 0.000 0.454 200 A N -0.387 122.508 122.820 0.125 0.000 1.834 200 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 200 A C 2.097 179.788 177.584 0.179 0.000 1.203 200 A CA 2.249 54.361 52.037 0.125 0.000 0.621 200 A CB -0.808 18.255 19.000 0.105 0.000 0.841 200 A HN 0.689 nan 8.150 nan 0.000 0.446 201 E N -0.014 120.332 120.200 0.244 0.000 2.147 201 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 201 E C 2.283 179.201 176.600 0.529 0.000 1.005 201 E CA 1.487 58.137 56.400 0.417 0.000 0.810 201 E CB -0.240 29.680 29.700 0.367 0.000 0.736 201 E HN 0.577 nan 8.360 nan 0.000 0.460 202 S N 1.024 116.976 115.700 0.419 0.000 2.345 202 S HA -0.035 4.435 4.470 -0.000 0.000 0.219 202 S C 1.235 175.957 174.600 0.202 0.000 1.031 202 S CA 0.298 58.717 58.200 0.366 0.000 0.984 202 S CB -0.345 63.127 63.200 0.453 0.000 0.874 202 S HN 0.287 nan 8.310 nan 0.000 0.451 206 Q N 0.922 120.632 119.800 -0.150 0.000 2.030 206 Q HA -0.174 4.165 4.340 -0.000 0.000 0.204 206 Q C 1.898 177.863 176.000 -0.058 0.000 0.986 206 Q CA 2.046 57.801 55.803 -0.080 0.000 0.843 206 Q CB -0.036 28.678 28.738 -0.041 0.000 0.904 206 Q HN 0.408 nan 8.270 nan 0.000 0.420 207 R N -0.070 120.386 120.500 -0.074 0.000 2.080 207 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 207 R C 2.244 178.518 176.300 -0.043 0.000 1.137 207 R CA 1.371 57.433 56.100 -0.063 0.000 0.943 207 R CB -1.663 28.595 30.300 -0.070 0.000 0.846 207 R HN 0.364 nan 8.270 nan 0.000 0.431 208 F N 1.736 121.544 119.950 -0.236 0.000 2.043 208 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 208 F C 2.202 177.947 175.800 -0.092 0.000 1.118 208 F CA 1.740 59.628 58.000 -0.187 0.000 1.202 208 F CB -0.493 38.322 39.000 -0.307 0.000 0.965 208 F HN -0.086 nan 8.300 nan 0.000 0.482 209 L N -0.368 120.937 121.223 0.136 0.000 2.187 209 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 209 L C 2.277 179.123 176.870 -0.039 0.000 1.100 209 L CA 1.680 56.551 54.840 0.052 0.000 0.765 209 L CB -1.138 40.973 42.059 0.087 0.000 0.904 209 L HN 0.265 nan 8.230 nan 0.000 0.437 210 T N -1.538 112.989 114.554 -0.046 0.000 2.737 210 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 210 T C 1.932 176.606 174.700 -0.043 0.000 1.038 210 T CA 0.899 62.974 62.100 -0.042 0.000 1.144 210 T CB -0.123 68.710 68.868 -0.059 0.000 0.866 210 T HN 0.242 nan 8.240 nan 0.000 0.434 211 Q N 0.840 120.589 119.800 -0.084 0.000 2.096 211 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 211 Q C 2.656 178.657 176.000 0.002 0.000 0.982 211 Q CA 1.708 57.499 55.803 -0.020 0.000 0.850 211 Q CB -0.835 27.848 28.738 -0.093 0.000 0.901 211 Q HN 0.574 nan 8.270 nan 0.000 0.422 212 A N 1.110 123.778 122.820 -0.252 0.000 1.829 212 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 212 A C 2.225 179.757 177.584 -0.087 0.000 1.207 212 A CA 1.459 53.297 52.037 -0.332 0.000 0.622 212 A CB -1.182 17.606 19.000 -0.354 0.000 0.846 212 A HN 0.376 nan 8.150 nan 0.000 0.447 213 L N -1.335 119.873 121.223 -0.024 0.000 2.030 213 L HA -0.367 3.973 4.340 -0.000 0.000 0.222 213 L C 2.684 179.599 176.870 0.074 0.000 1.082 213 L CA 2.587 57.447 54.840 0.033 0.000 0.785 213 L CB -0.558 41.533 42.059 0.053 0.000 0.895 213 L HN 0.766 nan 8.230 nan 0.000 0.439 214 H N -1.350 117.719 119.070 -0.003 0.000 2.289 214 H HA -0.256 4.300 4.556 -0.000 0.000 0.296 214 H C 1.938 177.238 175.328 -0.047 0.000 1.091 214 H CA 2.650 58.716 56.048 0.030 0.000 1.274 214 H CB -0.421 29.254 29.762 -0.144 0.000 1.364 214 H HN 0.389 nan 8.280 nan 0.000 0.490 215 Y N 0.157 120.420 120.300 -0.061 0.000 2.184 215 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 215 Y C 2.679 178.477 175.900 -0.170 0.000 1.129 215 Y CA 1.156 59.157 58.100 -0.165 0.000 1.144 215 Y CB -0.436 37.937 38.460 -0.145 0.000 0.995 215 Y HN 0.263 nan 8.280 nan 0.000 0.513 216 N N -0.438 118.269 118.700 0.012 0.000 2.184 216 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 216 N C 1.356 176.804 175.510 -0.104 0.000 1.011 216 N CA 1.918 54.960 53.050 -0.014 0.000 0.867 216 N CB -0.464 38.036 38.487 0.022 0.000 0.993 216 N HN 0.321 nan 8.380 nan 0.000 0.433 217 T N -0.534 113.900 114.554 -0.200 0.000 3.129 217 T HA 0.206 4.556 4.350 -0.000 0.000 0.251 217 T C 0.961 175.331 174.700 -0.549 0.000 1.117 217 T CA 0.597 62.475 62.100 -0.370 0.000 1.034 217 T CB 0.068 68.663 68.868 -0.455 0.000 0.968 217 T HN 0.434 nan 8.240 nan 0.000 0.526 218 G N 1.469 110.031 108.800 -0.397 0.000 2.248 218 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.252 218 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.252 218 G C 0.156 174.850 174.900 -0.344 0.000 1.085 218 G CA -0.532 44.377 45.100 -0.318 0.000 0.845 218 G HN 0.490 nan 8.290 nan 0.000 0.494 219 F N 0.025 119.749 119.950 -0.376 0.000 2.660 219 F HA 0.571 5.098 4.527 -0.000 0.000 0.297 219 F C 1.744 177.309 175.800 -0.392 0.000 1.132 219 F CA 0.038 57.763 58.000 -0.458 0.000 1.372 219 F CB 0.585 39.061 39.000 -0.875 0.000 1.003 219 F HN 0.389 nan 8.300 nan 0.000 0.524 220 A N -0.740 122.046 122.820 -0.057 0.000 2.419 220 A HA 0.248 4.568 4.320 -0.000 0.000 0.233 220 A C 1.344 178.963 177.584 0.059 0.000 1.217 220 A CA -0.379 51.684 52.037 0.044 0.000 0.944 220 A CB 0.034 19.188 19.000 0.257 0.000 1.025 220 A HN 0.154 nan 8.150 nan 0.000 0.524 221 R N 0.000 120.518 120.500 0.029 0.000 2.786 221 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 221 R CA 0.000 56.113 56.100 0.022 0.000 0.921 221 R CB 0.000 30.303 30.300 0.005 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535