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 2f67_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.369 175.328 0.069 0.000 0.993 3 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 H N -0.147 119.103 119.070 0.299 0.000 2.527 4 H HA -0.217 4.340 4.556 0.001 0.000 0.321 4 H C 0.234 175.670 175.328 0.180 0.000 1.092 4 H CA 1.218 57.379 56.048 0.190 0.000 1.118 4 H CB -1.301 28.533 29.762 0.119 0.000 1.536 4 H HN 0.424 nan 8.280 nan 0.000 0.407 5 H N 0.381 119.543 119.070 0.154 0.000 2.771 5 H HA 0.078 4.634 4.556 0.001 0.000 0.364 5 H C 0.885 176.327 175.328 0.189 0.000 1.133 5 H CA -0.177 55.962 56.048 0.151 0.000 1.423 5 H CB 0.630 30.454 29.762 0.104 0.000 1.425 5 H HN 0.520 nan 8.280 nan 0.000 0.606 6 H N 2.973 122.064 119.070 0.036 0.000 2.928 6 H HA -0.044 4.514 4.556 0.002 0.000 0.338 6 H C -0.858 174.688 175.328 0.363 0.000 1.047 6 H CA 0.290 56.436 56.048 0.163 0.000 1.435 6 H CB 0.256 30.047 29.762 0.048 0.000 1.428 6 H HN 0.722 nan 8.280 nan 0.000 0.590 7 H N 3.683 122.491 119.070 -0.436 0.000 2.539 7 H HA 0.166 4.723 4.556 0.002 0.000 0.332 7 H C -0.462 174.656 175.328 -0.350 0.000 1.031 7 H CA -0.652 55.263 56.048 -0.222 0.000 1.206 7 H CB 0.335 30.044 29.762 -0.088 0.000 1.446 7 H HN 0.753 nan 8.280 nan 0.000 0.496 11 K N 2.496 122.877 120.400 -0.031 0.000 2.427 11 K HA 0.583 4.904 4.320 0.001 0.000 0.252 11 K C -0.940 175.593 176.600 -0.111 0.000 0.931 11 K CA -0.621 55.633 56.287 -0.056 0.000 0.793 11 K CB 2.395 34.893 32.500 -0.003 0.000 1.211 11 K HN 0.341 nan 8.250 nan 0.000 0.426 12 I N 2.669 123.154 120.570 -0.142 0.000 2.436 12 I HA 0.210 4.381 4.170 0.001 0.000 0.289 12 I C -0.937 175.182 176.117 0.003 0.000 1.010 12 I CA -1.106 60.104 61.300 -0.151 0.000 1.098 12 I CB 1.161 38.968 38.000 -0.323 0.000 1.266 12 I HN 0.572 nan 8.210 nan 0.000 0.434 13 Y N 7.459 127.734 120.300 -0.042 0.000 2.402 13 Y HA 0.298 4.850 4.550 0.003 0.000 0.333 13 Y C -0.047 175.890 175.900 0.063 0.000 1.076 13 Y CA -0.405 57.696 58.100 0.002 0.000 1.299 13 Y CB 0.599 39.067 38.460 0.013 0.000 1.197 13 Y HN 0.297 nan 8.280 nan 0.000 0.517 14 I N 7.491 127.757 120.570 -0.507 0.000 2.316 14 I HA 0.290 4.461 4.170 0.001 0.000 0.286 14 I C 0.279 176.180 176.117 -0.361 0.000 1.107 14 I CA -0.529 60.649 61.300 -0.204 0.000 1.219 14 I CB -0.742 37.234 38.000 -0.040 0.000 1.455 14 I HN 0.702 nan 8.210 nan 0.000 0.498 15 A N 4.131 126.806 122.820 -0.242 0.000 2.331 15 A HA 0.869 5.190 4.320 0.001 0.000 0.283 15 A C 0.580 178.144 177.584 -0.034 0.000 1.142 15 A CA 0.086 52.043 52.037 -0.134 0.000 0.812 15 A CB 0.792 19.864 19.000 0.120 0.000 1.074 15 A HN 0.897 nan 8.150 nan 0.000 0.497 16 G N 1.644 110.385 108.800 -0.099 0.000 2.350 16 G HA2 0.391 4.352 3.960 0.001 0.000 0.305 16 G HA3 0.391 4.352 3.960 0.001 0.000 0.305 16 G C -2.838 171.874 174.900 -0.312 0.000 1.479 16 G CA -0.080 44.900 45.100 -0.200 0.000 0.949 16 G HN 0.412 nan 8.290 nan 0.000 0.651 17 P HA 0.167 nan 4.420 nan 0.000 0.253 17 P C 1.594 178.654 177.300 -0.401 0.000 1.281 17 P CA 0.851 63.692 63.100 -0.432 0.000 0.792 17 P CB 0.380 31.700 31.700 -0.633 0.000 1.193 18 A N 0.622 123.134 122.820 -0.513 0.000 1.986 18 A HA -0.181 4.139 4.320 0.001 0.000 0.220 18 A C 2.269 179.585 177.584 -0.446 0.000 1.171 18 A CA 1.743 53.440 52.037 -0.568 0.000 0.640 18 A CB -1.685 16.731 19.000 -0.973 0.000 0.811 18 A HN 0.196 nan 8.150 nan 0.000 0.451 19 V N -1.135 118.486 119.914 -0.489 0.000 2.660 19 V HA -0.216 3.905 4.120 0.001 0.000 0.257 19 V C 1.767 177.602 176.094 -0.432 0.000 1.088 19 V CA 2.121 64.157 62.300 -0.441 0.000 1.106 19 V CB -0.764 30.728 31.823 -0.551 0.000 0.686 19 V HN 0.549 nan 8.190 nan 0.000 0.481 20 F N -0.097 119.816 119.950 -0.062 0.000 2.765 20 F HA 0.329 4.857 4.527 0.001 0.000 0.302 20 F C 1.104 176.919 175.800 0.026 0.000 1.111 20 F CA -0.844 57.164 58.000 0.013 0.000 1.359 20 F CB -0.943 38.111 39.000 0.090 0.000 1.097 20 F HN 0.162 nan 8.300 nan 0.000 0.577 21 N N 2.058 120.806 118.700 0.080 0.000 2.374 21 N HA -0.004 4.737 4.740 0.001 0.000 0.241 21 N C -1.343 174.196 175.510 0.049 0.000 1.262 21 N CA -0.955 52.122 53.050 0.045 0.000 0.880 21 N CB 0.152 38.618 38.487 -0.035 0.000 1.105 21 N HN -0.083 nan 8.380 nan 0.000 0.438 22 P HA -0.120 nan 4.420 nan 0.000 0.217 22 P C -0.067 177.248 177.300 0.025 0.000 1.148 22 P CA 1.281 64.403 63.100 0.036 0.000 0.828 22 P CB 0.101 31.816 31.700 0.025 0.000 0.783 26 A N 1.700 124.517 122.820 -0.006 0.000 1.873 26 A HA -0.066 4.255 4.320 0.001 0.000 0.218 26 A C 2.788 180.369 177.584 -0.005 0.000 1.193 26 A CA 3.286 55.353 52.037 0.049 0.000 0.629 26 A CB -0.916 18.103 19.000 0.033 0.000 0.826 26 A HN 1.326 nan 8.150 nan 0.000 0.447 27 S N -1.764 113.916 115.700 -0.033 0.000 2.368 27 S HA -0.251 4.220 4.470 0.001 0.000 0.225 27 S C 1.967 176.529 174.600 -0.065 0.000 1.030 27 S CA 1.623 59.799 58.200 -0.039 0.000 0.999 27 S CB -0.840 62.346 63.200 -0.023 0.000 0.844 27 S HN 0.651 nan 8.310 nan 0.000 0.459 28 Y N 1.555 121.705 120.300 -0.251 0.000 2.133 28 Y HA -0.085 4.466 4.550 0.001 0.000 0.287 28 Y C 2.173 177.882 175.900 -0.318 0.000 1.134 28 Y CA 1.477 59.377 58.100 -0.333 0.000 1.133 28 Y CB -0.762 37.413 38.460 -0.474 0.000 0.987 28 Y HN 0.201 nan 8.280 nan 0.000 0.502 29 Y N 0.519 120.733 120.300 -0.143 0.000 2.224 29 Y HA -0.227 4.324 4.550 0.001 0.000 0.289 29 Y C 2.351 178.080 175.900 -0.286 0.000 1.146 29 Y CA 1.348 59.291 58.100 -0.260 0.000 1.182 29 Y CB -1.114 37.269 38.460 -0.127 0.000 0.983 29 Y HN 0.227 nan 8.280 nan 0.000 0.524 30 N N 0.337 119.002 118.700 -0.057 0.000 2.166 30 N HA -0.137 4.604 4.740 0.001 0.000 0.186 30 N C 1.675 177.084 175.510 -0.169 0.000 1.019 30 N CA 1.242 54.235 53.050 -0.095 0.000 0.856 30 N CB -0.286 38.165 38.487 -0.060 0.000 0.993 30 N HN 0.378 nan 8.380 nan 0.000 0.426 31 K N 0.340 120.599 120.400 -0.236 0.000 2.057 31 K HA -0.018 4.303 4.320 0.001 0.000 0.207 31 K C 1.978 178.337 176.600 -0.401 0.000 1.049 31 K CA 0.714 56.831 56.287 -0.283 0.000 0.931 31 K CB -0.122 32.200 32.500 -0.297 0.000 0.714 31 K HN -0.050 nan 8.250 nan 0.000 0.440 32 V N 1.449 120.997 119.914 -0.610 0.000 2.295 32 V HA -0.263 3.858 4.120 0.001 0.000 0.246 32 V C 2.239 178.079 176.094 -0.422 0.000 1.049 32 V CA 1.692 63.539 62.300 -0.754 0.000 1.024 32 V CB -0.459 30.789 31.823 -0.958 0.000 0.648 32 V HN 0.287 nan 8.190 nan 0.000 0.447 33 R N -0.271 120.054 120.500 -0.292 0.000 2.083 33 R HA -0.232 4.109 4.340 0.001 0.000 0.237 33 R C 2.412 178.617 176.300 -0.158 0.000 1.137 33 R CA 1.984 57.968 56.100 -0.192 0.000 0.951 33 R CB -0.363 29.856 30.300 -0.136 0.000 0.851 33 R HN 0.625 nan 8.270 nan 0.000 0.434 34 E N 0.599 120.709 120.200 -0.150 0.000 2.106 34 E HA -0.198 4.153 4.350 0.001 0.000 0.192 34 E C 1.933 178.480 176.600 -0.088 0.000 0.984 34 E CA 0.812 57.152 56.400 -0.101 0.000 0.806 34 E CB 0.060 29.707 29.700 -0.088 0.000 0.750 34 E HN 0.117 nan 8.360 nan 0.000 0.458 35 L N 0.373 121.513 121.223 -0.137 0.000 2.056 35 L HA -0.146 4.194 4.340 0.001 0.000 0.207 35 L C 2.117 178.923 176.870 -0.106 0.000 1.078 35 L CA 1.232 56.013 54.840 -0.098 0.000 0.749 35 L CB -0.245 41.726 42.059 -0.147 0.000 0.901 35 L HN 0.180 nan 8.230 nan 0.000 0.433 36 L N -0.540 120.530 121.223 -0.256 0.000 2.156 36 L HA -0.132 4.209 4.340 0.001 0.000 0.208 36 L C 2.453 179.320 176.870 -0.006 0.000 1.095 36 L CA 1.469 56.179 54.840 -0.217 0.000 0.770 36 L CB -0.839 41.037 42.059 -0.305 0.000 0.914 36 L HN 0.250 nan 8.230 nan 0.000 0.439 37 K N -0.054 120.326 120.400 -0.032 0.000 2.152 37 K HA -0.200 4.121 4.320 0.001 0.000 0.206 37 K C 1.979 178.603 176.600 0.041 0.000 1.048 37 K CA 1.284 57.571 56.287 0.000 0.000 0.933 37 K CB 0.066 32.553 32.500 -0.022 0.000 0.721 37 K HN 0.196 nan 8.250 nan 0.000 0.447 38 K N 0.125 120.560 120.400 0.059 0.000 2.209 38 K HA -0.107 4.214 4.320 0.001 0.000 0.204 38 K C 0.945 177.610 176.600 0.107 0.000 1.048 38 K CA 1.065 57.398 56.287 0.077 0.000 0.940 38 K CB 0.168 32.720 32.500 0.086 0.000 0.729 38 K HN 0.174 nan 8.250 nan 0.000 0.451 39 E N 0.247 120.546 120.200 0.166 0.000 2.548 39 E HA -0.000 4.351 4.350 0.001 0.000 0.206 39 E C -0.403 176.298 176.600 0.169 0.000 1.005 39 E CA -0.121 56.392 56.400 0.188 0.000 0.951 39 E CB 0.249 30.131 29.700 0.302 0.000 1.035 39 E HN 0.174 nan 8.360 nan 0.000 0.470 40 N N 0.472 119.245 118.700 0.122 0.000 2.735 40 N HA -0.167 4.574 4.740 0.001 0.000 0.248 40 N C -0.855 174.722 175.510 0.111 0.000 1.083 40 N CA 0.468 53.577 53.050 0.097 0.000 0.703 40 N CB -1.307 37.238 38.487 0.096 0.000 1.005 40 N HN -0.031 nan 8.380 nan 0.000 0.550 44 L N 3.001 124.184 121.223 -0.066 0.000 2.264 44 L HA 0.524 4.865 4.340 0.001 0.000 0.287 44 L C 0.177 176.976 176.870 -0.118 0.000 1.039 44 L CA -0.532 54.297 54.840 -0.017 0.000 0.829 44 L CB 0.714 42.851 42.059 0.130 0.000 1.211 44 L HN 0.332 nan 8.230 nan 0.000 0.427 45 I N 5.099 125.543 120.570 -0.210 0.000 2.336 45 I HA 0.251 4.422 4.170 0.001 0.000 0.292 45 I C -1.340 174.579 176.117 -0.330 0.000 0.991 45 I CA -1.801 59.242 61.300 -0.429 0.000 1.227 45 I CB 2.151 39.755 38.000 -0.660 0.000 1.366 45 I HN 0.339 nan 8.210 nan 0.000 0.466 46 P HA -0.180 nan 4.420 nan 0.000 0.217 46 P C 1.174 178.402 177.300 -0.120 0.000 1.148 46 P CA 1.392 64.423 63.100 -0.116 0.000 0.828 46 P CB 0.020 31.660 31.700 -0.100 0.000 0.783 47 T N -6.051 108.371 114.554 -0.219 0.000 3.107 47 T HA 0.101 4.452 4.350 0.001 0.000 0.249 47 T C 0.387 175.011 174.700 -0.127 0.000 1.096 47 T CA -0.265 61.751 62.100 -0.140 0.000 1.012 47 T CB -0.669 68.135 68.868 -0.107 0.000 0.977 47 T HN -0.078 nan 8.240 nan 0.000 0.527 48 D N 2.828 123.135 120.400 -0.156 0.000 2.458 48 D HA 0.226 4.867 4.640 0.001 0.000 0.243 48 D C 0.296 176.559 176.300 -0.063 0.000 1.146 48 D CA 0.452 54.384 54.000 -0.113 0.000 0.877 48 D CB -0.011 40.717 40.800 -0.120 0.000 1.176 48 D HN 0.321 nan 8.370 nan 0.000 0.461 49 N N 0.884 119.555 118.700 -0.049 0.000 2.716 49 N HA -0.262 4.479 4.740 0.001 0.000 0.250 49 N C -0.575 174.920 175.510 -0.024 0.000 1.033 49 N CA 0.430 53.462 53.050 -0.030 0.000 0.727 49 N CB -0.784 37.689 38.487 -0.023 0.000 0.950 49 N HN 0.549 nan 8.380 nan 0.000 0.541 50 E N 0.390 120.574 120.200 -0.027 0.000 2.417 50 E HA 0.294 4.645 4.350 0.001 0.000 0.261 50 E C 0.630 177.223 176.600 -0.011 0.000 1.000 50 E CA 0.105 56.492 56.400 -0.020 0.000 0.919 50 E CB 0.464 30.151 29.700 -0.022 0.000 0.955 50 E HN 0.420 nan 8.360 nan 0.000 0.455 51 A N 3.124 125.940 122.820 -0.008 0.000 2.267 51 A HA 0.149 4.470 4.320 0.001 0.000 0.271 51 A C 1.141 178.724 177.584 -0.002 0.000 1.131 51 A CA 0.280 52.315 52.037 -0.004 0.000 0.818 51 A CB 0.459 19.457 19.000 -0.003 0.000 1.118 51 A HN 0.837 nan 8.150 nan 0.000 0.501 52 T N -2.400 112.154 114.554 -0.000 0.000 3.015 52 T HA 0.196 4.547 4.350 0.001 0.000 0.250 52 T C 0.354 175.055 174.700 0.003 0.000 1.057 52 T CA 0.574 62.676 62.100 0.002 0.000 1.066 52 T CB -0.173 68.697 68.868 0.002 0.000 0.959 52 T HN 0.627 nan 8.240 nan 0.000 0.488 53 E N 0.759 120.959 120.200 0.001 0.000 2.197 53 E HA 0.630 4.981 4.350 0.001 0.000 0.281 53 E C 1.046 177.644 176.600 -0.003 0.000 0.995 53 E CA -0.272 56.127 56.400 -0.000 0.000 0.808 53 E CB 1.616 31.315 29.700 -0.001 0.000 1.093 53 E HN 0.275 nan 8.360 nan 0.000 0.394 54 A N 4.137 126.955 122.820 -0.004 0.000 1.903 54 A HA -0.231 4.090 4.320 0.001 0.000 0.219 54 A C 1.900 179.474 177.584 -0.018 0.000 1.191 54 A CA 1.538 53.569 52.037 -0.010 0.000 0.638 54 A CB -0.565 18.428 19.000 -0.012 0.000 0.823 54 A HN 0.694 nan 8.150 nan 0.000 0.451 55 L N -0.763 120.452 121.223 -0.015 0.000 2.131 55 L HA -0.178 4.162 4.340 0.001 0.000 0.210 55 L C 1.976 178.841 176.870 -0.010 0.000 1.092 55 L CA 1.295 56.126 54.840 -0.015 0.000 0.759 55 L CB -0.595 41.459 42.059 -0.008 0.000 0.903 55 L HN 0.330 nan 8.230 nan 0.000 0.435 56 D N 0.173 120.569 120.400 -0.006 0.000 2.123 56 D HA -0.101 4.540 4.640 0.001 0.000 0.200 56 D C 2.303 178.601 176.300 -0.004 0.000 0.976 56 D CA 1.107 55.105 54.000 -0.003 0.000 0.831 56 D CB 0.013 40.812 40.800 -0.002 0.000 0.974 56 D HN 0.286 nan 8.370 nan 0.000 0.469 57 I N 0.703 121.269 120.570 -0.006 0.000 2.179 57 I HA -0.249 3.922 4.170 0.001 0.000 0.242 57 I C 2.642 178.755 176.117 -0.006 0.000 1.088 57 I CA 0.924 62.221 61.300 -0.005 0.000 1.357 57 I CB -0.192 37.804 38.000 -0.005 0.000 1.051 57 I HN -0.071 nan 8.210 nan 0.000 0.409 58 R N 0.710 121.197 120.500 -0.022 0.000 2.083 58 R HA -0.274 4.067 4.340 0.001 0.000 0.237 58 R C 2.407 178.706 176.300 -0.003 0.000 1.137 58 R CA 1.944 58.022 56.100 -0.037 0.000 0.951 58 R CB -0.229 30.025 30.300 -0.076 0.000 0.851 58 R HN 0.205 nan 8.270 nan 0.000 0.434 59 Q N 0.655 120.456 119.800 0.002 0.000 2.084 59 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 59 Q C 1.763 177.767 176.000 0.007 0.000 0.978 59 Q CA 1.740 57.549 55.803 0.011 0.000 0.844 59 Q CB 0.054 28.797 28.738 0.008 0.000 0.898 59 Q HN 0.151 nan 8.270 nan 0.000 0.426 60 K N 0.146 120.549 120.400 0.006 0.000 2.097 60 K HA -0.044 4.277 4.320 0.001 0.000 0.205 60 K C 1.750 178.355 176.600 0.010 0.000 1.050 60 K CA 1.061 57.353 56.287 0.007 0.000 0.938 60 K CB -0.307 32.199 32.500 0.008 0.000 0.718 60 K HN 0.386 nan 8.250 nan 0.000 0.442 61 N N 0.865 119.577 118.700 0.020 0.000 2.142 61 N HA -0.066 4.675 4.740 0.001 0.000 0.186 61 N C 2.049 177.490 175.510 -0.114 0.000 1.023 61 N CA 0.847 53.908 53.050 0.019 0.000 0.852 61 N CB -0.062 38.485 38.487 0.101 0.000 0.998 61 N HN 0.145 nan 8.380 nan 0.000 0.424 62 I N 1.082 121.630 120.570 -0.037 0.000 2.226 62 I HA -0.231 3.940 4.170 0.001 0.000 0.245 62 I C 1.579 177.647 176.117 -0.082 0.000 1.100 62 I CA 0.743 62.018 61.300 -0.043 0.000 1.374 62 I CB -0.182 37.846 38.000 0.046 0.000 1.057 62 I HN 0.161 nan 8.210 nan 0.000 0.413 66 K N 1.469 121.817 120.400 -0.087 0.000 2.152 66 K HA -0.146 4.174 4.320 0.001 0.000 0.206 66 K C 0.782 177.380 176.600 -0.003 0.000 1.048 66 K CA 1.804 58.070 56.287 -0.035 0.000 0.933 66 K CB -0.034 32.450 32.500 -0.026 0.000 0.721 66 K HN 0.313 nan 8.250 nan 0.000 0.447 67 D N 0.180 120.581 120.400 0.002 0.000 2.348 67 D HA -0.034 4.606 4.640 0.001 0.000 0.211 67 D C 0.947 177.287 176.300 0.067 0.000 0.998 67 D CA 0.273 54.297 54.000 0.041 0.000 0.873 67 D CB -0.313 40.512 40.800 0.042 0.000 0.925 67 D HN 0.295 nan 8.370 nan 0.000 0.524 68 C N 0.059 119.387 119.300 0.047 0.000 2.500 68 C HA 0.324 4.785 4.460 0.001 0.000 0.367 68 C C 1.474 176.498 174.990 0.056 0.000 1.283 68 C CA -0.666 58.387 59.018 0.058 0.000 2.456 68 C CB 1.631 29.413 27.740 0.070 0.000 2.457 68 C HN 0.112 nan 8.230 nan 0.000 0.632 69 D N 0.831 121.233 120.400 0.004 0.000 2.301 69 D HA 0.281 4.922 4.640 0.001 0.000 0.206 69 D C 0.735 176.996 176.300 -0.064 0.000 0.979 69 D CA 1.423 55.346 54.000 -0.129 0.000 0.874 69 D CB 0.583 41.059 40.800 -0.540 0.000 0.968 69 D HN 0.921 nan 8.370 nan 0.000 0.510 70 A N 0.100 122.926 122.820 0.010 0.000 2.606 70 A HA 0.541 4.862 4.320 0.001 0.000 0.293 70 A C -1.281 176.352 177.584 0.083 0.000 1.082 70 A CA -0.549 51.551 52.037 0.105 0.000 0.685 70 A CB 1.663 20.818 19.000 0.257 0.000 1.284 70 A HN -0.113 nan 8.150 nan 0.000 0.408 71 V N 1.618 121.613 119.914 0.134 0.000 2.435 71 V HA 0.448 4.569 4.120 0.001 0.000 0.290 71 V C -0.431 175.748 176.094 0.142 0.000 1.030 71 V CA -0.191 62.217 62.300 0.180 0.000 0.881 71 V CB 1.347 33.301 31.823 0.219 0.000 0.983 71 V HN 0.646 nan 8.190 nan 0.000 0.445 72 I N 4.331 124.978 120.570 0.128 0.000 2.330 72 I HA 0.642 4.813 4.170 0.001 0.000 0.289 72 I C 0.300 176.568 176.117 0.251 0.000 1.001 72 I CA -0.311 61.079 61.300 0.151 0.000 1.193 72 I CB 1.535 39.513 38.000 -0.037 0.000 1.345 72 I HN 0.680 nan 8.210 nan 0.000 0.461 73 A N 4.698 127.644 122.820 0.210 0.000 2.303 73 A HA 0.381 4.701 4.320 0.001 0.000 0.320 73 A C -0.620 176.880 177.584 -0.139 0.000 1.192 73 A CA -0.567 51.519 52.037 0.081 0.000 0.821 73 A CB 0.825 19.843 19.000 0.030 0.000 1.188 73 A HN 0.649 nan 8.150 nan 0.000 0.492 74 D N 3.026 123.248 120.400 -0.297 0.000 2.402 74 D HA 0.217 4.858 4.640 0.001 0.000 0.235 74 D C 0.139 176.142 176.300 -0.495 0.000 1.226 74 D CA 0.091 53.590 54.000 -0.835 0.000 0.918 74 D CB 0.220 40.696 40.800 -0.541 0.000 1.043 74 D HN 0.440 nan 8.370 nan 0.000 0.506 75 L N 2.512 123.456 121.223 -0.464 0.000 2.783 75 L HA 0.162 4.503 4.340 0.001 0.000 0.236 75 L C 0.775 177.598 176.870 -0.078 0.000 1.225 75 L CA -0.340 54.336 54.840 -0.273 0.000 1.026 75 L CB -0.141 41.636 42.059 -0.470 0.000 1.314 75 L HN 0.153 nan 8.230 nan 0.000 0.489 76 S N 1.537 117.169 115.700 -0.114 0.000 2.569 76 S HA 0.108 4.579 4.470 0.001 0.000 0.274 76 S C -2.070 172.592 174.600 0.104 0.000 1.353 76 S CA -0.838 57.382 58.200 0.034 0.000 1.023 76 S CB 0.112 63.326 63.200 0.024 0.000 0.876 76 S HN 0.135 nan 8.310 nan 0.000 0.540 77 P HA 0.043 nan 4.420 nan 0.000 0.261 77 P C -0.915 176.492 177.300 0.179 0.000 1.173 77 P CA 0.323 63.508 63.100 0.141 0.000 0.760 77 P CB -0.031 31.725 31.700 0.092 0.000 0.783 78 F N 4.760 124.710 119.950 -0.001 0.000 2.539 78 F HA 0.351 4.879 4.527 0.001 0.000 0.328 78 F C 0.683 176.462 175.800 -0.036 0.000 1.148 78 F CA -0.799 57.191 58.000 -0.016 0.000 0.940 78 F CB 1.199 40.199 39.000 0.000 0.000 1.194 78 F HN 0.342 nan 8.300 nan 0.000 0.438 79 R N 3.548 123.687 120.500 -0.601 0.000 3.422 79 R HA -0.134 4.207 4.340 0.001 0.000 0.267 79 R C 0.296 176.436 176.300 -0.266 0.000 1.074 79 R CA 0.816 56.610 56.100 -0.512 0.000 0.718 79 R CB -1.836 28.049 30.300 -0.691 0.000 1.157 79 R HN 1.450 nan 8.270 nan 0.000 0.440 80 G N -1.655 107.006 108.800 -0.231 0.000 2.298 80 G HA2 -0.142 3.819 3.960 0.001 0.000 0.309 80 G HA3 -0.142 3.819 3.960 0.001 0.000 0.309 80 G C -0.086 174.675 174.900 -0.232 0.000 1.279 80 G CA -0.324 44.615 45.100 -0.267 0.000 1.042 80 G HN 0.199 nan 8.290 nan 0.000 0.480 81 H N 1.140 120.166 119.070 -0.073 0.000 2.547 81 H HA 0.130 4.686 4.556 0.001 0.000 0.272 81 H C 0.705 176.092 175.328 0.098 0.000 0.989 81 H CA 1.263 57.271 56.048 -0.067 0.000 1.214 81 H CB 0.321 29.871 29.762 -0.353 0.000 1.389 81 H HN 0.393 nan 8.280 nan 0.000 0.577 82 E N 1.776 122.115 120.200 0.233 0.000 2.301 82 E HA 0.218 4.569 4.350 0.001 0.000 0.275 82 E C -2.247 174.472 176.600 0.199 0.000 1.030 82 E CA -2.138 54.403 56.400 0.235 0.000 0.852 82 E CB 0.921 30.746 29.700 0.208 0.000 1.060 82 E HN 0.127 nan 8.360 nan 0.000 0.401 83 P HA -0.051 nan 4.420 nan 0.000 0.271 83 P C -0.352 177.031 177.300 0.137 0.000 1.244 83 P CA -0.184 62.978 63.100 0.103 0.000 0.793 83 P CB 0.406 32.079 31.700 -0.046 0.000 0.984 84 D N -0.157 120.286 120.400 0.072 0.000 2.425 84 D HA -0.018 4.623 4.640 0.001 0.000 0.247 84 D C 0.628 176.951 176.300 0.039 0.000 1.147 84 D CA 0.049 54.063 54.000 0.023 0.000 0.879 84 D CB 0.157 40.771 40.800 -0.310 0.000 1.179 84 D HN 0.191 nan 8.370 nan 0.000 0.456 85 C N 3.177 122.530 119.300 0.088 0.000 2.425 85 C HA 0.005 4.466 4.460 0.001 0.000 0.277 85 C C 2.516 177.570 174.990 0.105 0.000 1.280 85 C CA 1.095 60.168 59.018 0.091 0.000 1.744 85 C CB -1.214 26.581 27.740 0.090 0.000 1.989 85 C HN 0.877 nan 8.230 nan 0.000 0.491 86 G N -0.019 108.833 108.800 0.086 0.000 2.421 86 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 86 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 86 G C 1.678 176.665 174.900 0.146 0.000 1.171 86 G CA 1.627 46.786 45.100 0.099 0.000 0.775 86 G HN 0.504 nan 8.290 nan 0.000 0.543 87 T N 1.806 116.405 114.554 0.074 0.000 2.720 87 T HA -0.028 4.323 4.350 0.001 0.000 0.268 87 T C 2.811 177.554 174.700 0.072 0.000 1.037 87 T CA 1.586 63.720 62.100 0.058 0.000 1.144 87 T CB -0.415 68.425 68.868 -0.046 0.000 0.864 87 T HN 0.376 nan 8.240 nan 0.000 0.444 88 A N 1.118 123.968 122.820 0.051 0.000 1.908 88 A HA -0.062 4.259 4.320 0.001 0.000 0.218 88 A C 2.036 179.671 177.584 0.085 0.000 1.181 88 A CA 1.547 53.603 52.037 0.033 0.000 0.627 88 A CB -1.061 17.955 19.000 0.027 0.000 0.818 88 A HN 0.535 nan 8.150 nan 0.000 0.445 89 F N 0.916 120.868 119.950 0.004 0.000 2.126 89 F HA -0.204 4.323 4.527 0.000 0.000 0.299 89 F C 2.132 177.935 175.800 0.006 0.000 1.096 89 F CA 2.310 60.315 58.000 0.007 0.000 1.255 89 F CB -0.187 38.823 39.000 0.017 0.000 0.997 89 F HN 0.349 nan 8.300 nan 0.000 0.479 90 E N -0.138 120.231 120.200 0.283 0.000 2.106 90 E HA -0.170 4.181 4.350 0.001 0.000 0.192 90 E C 2.274 178.890 176.600 0.027 0.000 0.984 90 E CA 1.464 57.967 56.400 0.171 0.000 0.806 90 E CB -0.307 29.586 29.700 0.323 0.000 0.750 90 E HN 0.306 nan 8.360 nan 0.000 0.458 91 V N 0.751 120.682 119.914 0.029 0.000 2.343 91 V HA -0.221 3.900 4.120 0.001 0.000 0.247 91 V C 2.304 178.358 176.094 -0.066 0.000 1.051 91 V CA 2.025 64.320 62.300 -0.008 0.000 1.036 91 V CB -1.004 30.804 31.823 -0.025 0.000 0.654 91 V HN 0.445 nan 8.190 nan 0.000 0.451 92 G N -1.300 107.428 108.800 -0.120 0.000 2.418 92 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 92 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 92 G C 1.776 176.546 174.900 -0.218 0.000 1.158 92 G CA 1.295 46.292 45.100 -0.172 0.000 0.771 92 G HN 0.515 nan 8.290 nan 0.000 0.545 93 C N 0.858 119.967 119.300 -0.319 0.000 2.393 93 C HA 0.045 4.506 4.460 0.001 0.000 0.276 93 C C 3.572 178.472 174.990 -0.149 0.000 1.215 93 C CA 1.211 60.061 59.018 -0.280 0.000 1.743 93 C CB -1.010 26.555 27.740 -0.292 0.000 2.044 93 C HN 0.580 nan 8.230 nan 0.000 0.464 94 A N 0.210 122.967 122.820 -0.106 0.000 1.902 94 A HA 0.051 4.372 4.320 0.001 0.000 0.217 94 A C 2.361 179.925 177.584 -0.033 0.000 1.181 94 A CA 2.167 54.174 52.037 -0.050 0.000 0.623 94 A CB -0.957 18.040 19.000 -0.005 0.000 0.818 94 A HN 0.615 nan 8.150 nan 0.000 0.443 95 A N -0.073 122.721 122.820 -0.044 0.000 1.908 95 A HA 0.098 4.419 4.320 0.001 0.000 0.218 95 A C 2.487 180.048 177.584 -0.038 0.000 1.181 95 A CA 2.247 54.264 52.037 -0.035 0.000 0.627 95 A CB -1.014 17.960 19.000 -0.044 0.000 0.818 95 A HN 1.120 nan 8.150 nan 0.000 0.445 96 A N -0.706 122.077 122.820 -0.061 0.000 2.015 96 A HA 0.100 4.421 4.320 0.001 0.000 0.219 96 A C 1.866 179.426 177.584 -0.039 0.000 1.163 96 A CA 1.277 53.280 52.037 -0.056 0.000 0.646 96 A CB -0.440 18.512 19.000 -0.080 0.000 0.806 96 A HN 0.468 nan 8.150 nan 0.000 0.448 97 L N -0.608 120.593 121.223 -0.037 0.000 2.611 97 L HA 0.081 4.421 4.340 0.001 0.000 0.229 97 L C 0.005 176.876 176.870 0.002 0.000 1.137 97 L CA -0.176 54.652 54.840 -0.021 0.000 0.901 97 L CB -0.366 41.677 42.059 -0.028 0.000 1.098 97 L HN 0.359 nan 8.230 nan 0.000 0.456 98 N N -0.097 118.606 118.700 0.004 0.000 2.725 98 N HA -0.154 4.587 4.740 0.001 0.000 0.249 98 N C 0.002 175.544 175.510 0.052 0.000 1.103 98 N CA 0.897 53.961 53.050 0.023 0.000 0.707 98 N CB -0.811 37.689 38.487 0.022 0.000 1.043 98 N HN 0.336 nan 8.380 nan 0.000 0.553 102 L N 4.236 125.564 121.223 0.175 0.000 2.362 102 L HA 0.902 5.243 4.340 0.001 0.000 0.275 102 L C 0.133 177.168 176.870 0.275 0.000 0.998 102 L CA -0.463 54.520 54.840 0.239 0.000 0.820 102 L CB 2.383 44.563 42.059 0.201 0.000 1.270 102 L HN 0.828 nan 8.230 nan 0.000 0.415 103 T N -0.448 114.323 114.554 0.361 0.000 2.908 103 T HA 0.812 5.163 4.350 0.001 0.000 0.290 103 T C -0.683 174.331 174.700 0.524 0.000 1.034 103 T CA -0.625 61.664 62.100 0.315 0.000 1.010 103 T CB 2.042 71.022 68.868 0.186 0.000 1.068 103 T HN 0.409 nan 8.240 nan 0.000 0.481 104 F N -1.046 119.081 119.950 0.294 0.000 2.643 104 F HA 0.894 5.422 4.527 0.002 0.000 0.314 104 F C -0.735 175.236 175.800 0.285 0.000 1.096 104 F CA -0.907 57.282 58.000 0.316 0.000 0.953 104 F CB 1.817 41.000 39.000 0.305 0.000 1.345 104 F HN 0.858 nan 8.300 nan 0.000 0.468 105 T N -0.483 114.313 114.554 0.403 0.000 2.932 105 T HA 0.356 4.707 4.350 0.001 0.000 0.318 105 T C 0.289 175.182 174.700 0.322 0.000 1.265 105 T CA 0.011 62.264 62.100 0.256 0.000 1.036 105 T CB 1.407 70.446 68.868 0.284 0.000 1.209 105 T HN 1.136 nan 8.240 nan 0.000 0.484 106 S N 1.847 117.699 115.700 0.254 0.000 2.561 106 S HA 0.143 4.614 4.470 0.001 0.000 0.225 106 S C 0.306 174.997 174.600 0.152 0.000 0.977 106 S CA 0.271 58.599 58.200 0.214 0.000 0.926 106 S CB -0.067 63.242 63.200 0.180 0.000 0.769 106 S HN 0.682 nan 8.310 nan 0.000 0.533 107 D N 0.317 120.803 120.400 0.143 0.000 2.402 107 D HA 0.417 5.058 4.640 0.001 0.000 0.252 107 D C -0.012 176.329 176.300 0.069 0.000 1.294 107 D CA -0.406 53.653 54.000 0.099 0.000 0.948 107 D CB 1.195 42.055 40.800 0.101 0.000 1.202 107 D HN -0.116 nan 8.370 nan 0.000 0.561 108 R N 1.370 121.893 120.500 0.038 0.000 2.317 108 R HA 0.258 4.599 4.340 0.001 0.000 0.208 108 R C 0.656 176.916 176.300 -0.066 0.000 0.914 108 R CA -0.096 55.993 56.100 -0.019 0.000 1.060 108 R CB 0.109 30.409 30.300 0.000 0.000 1.015 108 R HN 0.182 nan 8.270 nan 0.000 0.498 109 R N 1.301 121.774 120.500 -0.046 0.000 2.734 109 R HA 0.041 4.381 4.340 0.001 0.000 0.266 109 R C 0.146 176.391 176.300 -0.092 0.000 1.044 109 R CA -0.227 55.835 56.100 -0.062 0.000 1.128 109 R CB 0.238 30.505 30.300 -0.054 0.000 1.010 109 R HN 0.108 nan 8.270 nan 0.000 0.461 113 E N 1.727 121.913 120.200 -0.023 0.000 2.072 113 E HA -0.085 4.266 4.350 0.001 0.000 0.190 113 E C 1.232 177.771 176.600 -0.102 0.000 0.982 113 E CA 1.011 57.382 56.400 -0.049 0.000 0.803 113 E CB 0.143 29.812 29.700 -0.052 0.000 0.755 113 E HN 0.191 nan 8.360 nan 0.000 0.453 114 K N 0.203 120.496 120.400 -0.179 0.000 2.026 114 K HA -0.146 4.175 4.320 0.001 0.000 0.208 114 K C 1.797 178.008 176.600 -0.650 0.000 1.048 114 K CA 1.342 57.330 56.287 -0.499 0.000 0.929 114 K CB -0.156 31.922 32.500 -0.703 0.000 0.713 114 K HN 0.173 nan 8.250 nan 0.000 0.439 115 Y N -0.217 119.899 120.300 -0.308 0.000 2.544 115 Y HA 0.059 4.610 4.550 0.001 0.000 0.286 115 Y C 1.564 177.426 175.900 -0.064 0.000 1.141 115 Y CA 0.688 58.704 58.100 -0.140 0.000 1.299 115 Y CB 0.456 38.878 38.460 -0.062 0.000 1.030 115 Y HN 0.308 nan 8.280 nan 0.000 0.543 116 G N 0.105 108.932 108.800 0.045 0.000 2.155 116 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 116 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 116 G C 0.255 175.178 174.900 0.038 0.000 0.983 116 G CA 0.551 45.667 45.100 0.027 0.000 0.676 116 G HN 0.484 nan 8.290 nan 0.000 0.528 117 S N -2.813 112.920 115.700 0.056 0.000 2.636 117 S HA 0.620 5.091 4.470 0.001 0.000 0.266 117 S C 1.035 175.643 174.600 0.012 0.000 1.147 117 S CA 0.587 58.805 58.200 0.030 0.000 0.815 117 S CB 0.709 63.930 63.200 0.035 0.000 1.119 117 S HN 1.422 nan 8.310 nan 0.000 0.470 118 G N 0.167 108.959 108.800 -0.014 0.000 2.920 118 G HA2 0.387 4.348 3.960 0.001 0.000 0.208 118 G HA3 0.387 4.348 3.960 0.001 0.000 0.208 118 G C 0.337 175.203 174.900 -0.056 0.000 1.159 118 G CA 0.826 45.904 45.100 -0.038 0.000 0.784 118 G HN 1.364 nan 8.290 nan 0.000 0.535 119 V N -1.885 118.001 119.914 -0.047 0.000 3.078 119 V HA 0.672 4.793 4.120 0.001 0.000 0.311 119 V C -0.780 175.277 176.094 -0.061 0.000 1.138 119 V CA -1.183 61.076 62.300 -0.068 0.000 1.007 119 V CB 2.074 33.874 31.823 -0.038 0.000 1.045 119 V HN 0.112 nan 8.190 nan 0.000 0.432 120 D N 1.861 122.200 120.400 -0.101 0.000 2.478 120 D HA 0.218 4.859 4.640 0.001 0.000 0.274 120 D C 1.104 177.430 176.300 0.044 0.000 1.234 120 D CA -0.045 53.946 54.000 -0.015 0.000 1.069 120 D CB 0.620 41.367 40.800 -0.089 0.000 1.113 120 D HN 0.814 nan 8.370 nan 0.000 0.571 121 K N -1.207 119.245 120.400 0.088 0.000 2.360 121 K HA -0.111 4.210 4.320 0.001 0.000 0.201 121 K C 0.040 176.660 176.600 0.033 0.000 1.046 121 K CA 1.172 57.496 56.287 0.062 0.000 0.945 121 K CB -0.164 32.378 32.500 0.070 0.000 0.750 121 K HN 0.247 nan 8.250 nan 0.000 0.464 122 D N 0.840 121.254 120.400 0.024 0.000 2.368 122 D HA 0.004 4.644 4.640 0.001 0.000 0.218 122 D C -0.306 175.994 176.300 -0.000 0.000 1.112 122 D CA -0.044 53.962 54.000 0.011 0.000 0.834 122 D CB 0.139 40.945 40.800 0.011 0.000 0.953 122 D HN 0.241 nan 8.370 nan 0.000 0.505 123 N N 0.415 119.112 118.700 -0.005 0.000 2.782 123 N HA -0.171 4.570 4.740 0.001 0.000 0.251 123 N C -0.880 174.615 175.510 -0.025 0.000 1.101 123 N CA 0.324 53.366 53.050 -0.013 0.000 0.764 123 N CB -1.517 36.965 38.487 -0.007 0.000 1.122 123 N HN 0.248 nan 8.380 nan 0.000 0.561 124 L N 0.889 122.089 121.223 -0.039 0.000 2.312 124 L HA 0.364 4.705 4.340 0.001 0.000 0.281 124 L C 1.054 177.873 176.870 -0.085 0.000 1.070 124 L CA -0.710 54.099 54.840 -0.052 0.000 0.805 124 L CB 0.933 42.963 42.059 -0.050 0.000 1.174 124 L HN 0.045 nan 8.230 nan 0.000 0.434 125 R N 1.755 122.216 120.500 -0.065 0.000 2.570 125 R HA 0.224 4.565 4.340 0.001 0.000 0.277 125 R C -0.756 175.478 176.300 -0.110 0.000 1.039 125 R CA -0.326 55.732 56.100 -0.069 0.000 1.065 125 R CB 0.584 30.866 30.300 -0.031 0.000 0.964 125 R HN 0.320 nan 8.270 nan 0.000 0.428 126 V N 3.675 123.510 119.914 -0.132 0.000 2.394 126 V HA 0.084 4.205 4.120 0.001 0.000 0.282 126 V C 0.429 176.496 176.094 -0.044 0.000 1.031 126 V CA -0.615 61.590 62.300 -0.158 0.000 0.881 126 V CB 1.371 33.059 31.823 -0.224 0.000 0.982 126 V HN 0.723 nan 8.190 nan 0.000 0.451 127 E N 2.785 123.000 120.200 0.025 0.000 2.442 127 E HA 0.240 4.591 4.350 0.001 0.000 0.262 127 E C 0.636 177.278 176.600 0.070 0.000 1.004 127 E CA 0.388 56.870 56.400 0.137 0.000 0.928 127 E CB 0.720 30.573 29.700 0.254 0.000 0.937 127 E HN 0.884 nan 8.360 nan 0.000 0.446 128 G N 2.427 111.193 108.800 -0.057 0.000 4.928 128 G HA2 0.328 4.289 3.960 0.001 0.000 0.321 128 G HA3 0.328 4.289 3.960 0.001 0.000 0.321 128 G C -0.460 174.167 174.900 -0.455 0.000 1.455 128 G CA -0.331 44.635 45.100 -0.223 0.000 1.081 128 G HN 0.408 nan 8.290 nan 0.000 0.569 129 F N 0.234 120.150 119.950 -0.056 0.000 2.724 129 F HA 0.309 4.837 4.527 0.002 0.000 0.310 129 F C 1.673 177.404 175.800 -0.115 0.000 1.107 129 F CA -0.176 57.782 58.000 -0.070 0.000 1.218 129 F CB 1.214 40.180 39.000 -0.057 0.000 1.042 129 F HN 0.411 nan 8.300 nan 0.000 0.540 130 G N 1.714 110.509 108.800 -0.010 0.000 2.249 130 G HA2 -0.293 3.668 3.960 0.001 0.000 0.273 130 G HA3 -0.293 3.668 3.960 0.001 0.000 0.273 130 G C -0.259 174.555 174.900 -0.143 0.000 1.036 130 G CA 0.113 45.169 45.100 -0.074 0.000 0.824 130 G HN 0.335 nan 8.290 nan 0.000 0.504 131 L N -0.586 120.552 121.223 -0.142 0.000 2.341 131 L HA 0.517 4.858 4.340 0.001 0.000 0.267 131 L C -0.974 175.715 176.870 -0.302 0.000 1.009 131 L CA -2.426 52.239 54.840 -0.292 0.000 0.819 131 L CB 2.287 44.176 42.059 -0.283 0.000 1.323 131 L HN -0.092 nan 8.230 nan 0.000 0.425 132 P HA 0.014 nan 4.420 nan 0.000 0.236 132 P C -0.493 176.617 177.300 -0.317 0.000 1.177 132 P CA 0.904 63.715 63.100 -0.483 0.000 0.773 132 P CB 0.088 31.411 31.700 -0.629 0.000 0.878 133 F N -3.656 116.325 119.950 0.052 0.000 2.831 133 F HA 0.421 4.949 4.527 0.002 0.000 0.318 133 F C -0.267 175.572 175.800 0.065 0.000 1.174 133 F CA -1.816 56.230 58.000 0.078 0.000 0.918 133 F CB -0.033 39.014 39.000 0.078 0.000 1.364 133 F HN -0.403 nan 8.300 nan 0.000 0.475 134 N N 2.099 121.030 118.700 0.385 0.000 2.217 134 N HA -0.032 4.709 4.740 0.001 0.000 0.268 134 N C -0.333 175.315 175.510 0.229 0.000 1.290 134 N CA 0.050 53.233 53.050 0.222 0.000 0.831 134 N CB 0.480 39.053 38.487 0.143 0.000 1.057 134 N HN 0.730 nan 8.380 nan 0.000 0.481 138 Y N 2.628 123.017 120.300 0.148 0.000 2.328 138 Y HA 0.438 4.989 4.550 0.001 0.000 0.337 138 Y C 0.383 176.318 175.900 0.058 0.000 0.966 138 Y CA -0.787 57.404 58.100 0.150 0.000 1.136 138 Y CB 1.065 39.609 38.460 0.141 0.000 1.170 138 Y HN 0.203 nan 8.280 nan 0.000 0.470 139 D N 2.451 122.552 120.400 -0.498 0.000 2.469 139 D HA 0.253 4.894 4.640 0.001 0.000 0.215 139 D C 1.344 177.312 176.300 -0.553 0.000 1.154 139 D CA 0.455 54.217 54.000 -0.397 0.000 0.832 139 D CB 0.384 41.081 40.800 -0.172 0.000 1.008 139 D HN 0.879 nan 8.370 nan 0.000 0.506 140 G N -0.307 107.789 108.800 -1.173 0.000 2.259 140 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 140 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 140 G C 0.130 174.811 174.900 -0.366 0.000 1.001 140 G CA -0.018 44.674 45.100 -0.681 0.000 0.627 140 G HN 0.334 nan 8.290 nan 0.000 0.501 141 V N 2.219 121.926 119.914 -0.344 0.000 2.715 141 V HA 0.358 4.479 4.120 0.001 0.000 0.299 141 V C 1.110 177.067 176.094 -0.229 0.000 1.054 141 V CA 0.119 62.280 62.300 -0.231 0.000 1.077 141 V CB 1.568 33.264 31.823 -0.211 0.000 0.972 141 V HN 0.523 nan 8.190 nan 0.000 0.484 142 E N 3.201 123.208 120.200 -0.321 0.000 2.568 142 E HA -0.002 4.349 4.350 0.001 0.000 0.262 142 E C -0.720 175.485 176.600 -0.657 0.000 0.961 142 E CA -0.341 55.798 56.400 -0.436 0.000 0.945 142 E CB 0.738 30.086 29.700 -0.588 0.000 0.924 142 E HN 0.489 nan 8.360 nan 0.000 0.467 143 V N 6.307 126.048 119.914 -0.288 0.000 2.427 143 V HA 0.100 4.221 4.120 0.001 0.000 0.268 143 V C -0.033 175.934 176.094 -0.211 0.000 1.046 143 V CA -0.013 62.207 62.300 -0.134 0.000 0.970 143 V CB -0.409 31.442 31.823 0.047 0.000 1.001 143 V HN 0.462 nan 8.190 nan 0.000 0.476 144 F N 2.490 122.558 119.950 0.197 0.000 2.375 144 F HA 0.330 4.858 4.527 0.001 0.000 0.313 144 F C 1.335 177.283 175.800 0.247 0.000 1.176 144 F CA -0.580 57.531 58.000 0.185 0.000 1.142 144 F CB 0.452 39.546 39.000 0.158 0.000 1.275 144 F HN 0.396 nan 8.300 nan 0.000 0.544 145 D N -0.685 119.947 120.400 0.386 0.000 2.333 145 D HA 0.072 4.713 4.640 0.001 0.000 0.208 145 D C 0.065 176.535 176.300 0.284 0.000 0.984 145 D CA 0.707 54.882 54.000 0.291 0.000 0.873 145 D CB 0.208 41.123 40.800 0.192 0.000 0.935 145 D HN 0.400 nan 8.370 nan 0.000 0.521 146 S N -1.803 113.984 115.700 0.145 0.000 2.587 146 S HA 0.210 4.681 4.470 0.001 0.000 0.269 146 S C 0.270 174.395 174.600 -0.791 0.000 1.154 146 S CA -0.885 57.152 58.200 -0.273 0.000 0.824 146 S CB 0.329 63.481 63.200 -0.080 0.000 1.118 146 S HN -0.088 nan 8.310 nan 0.000 0.462 147 F N 1.808 120.941 119.950 -1.363 0.000 2.126 147 F HA -0.026 4.501 4.527 0.001 0.000 0.299 147 F C 2.068 177.661 175.800 -0.345 0.000 1.096 147 F CA 2.310 59.770 58.000 -0.901 0.000 1.255 147 F CB -0.263 38.401 39.000 -0.559 0.000 0.997 147 F HN 0.761 nan 8.300 nan 0.000 0.479 148 E N 0.220 120.386 120.200 -0.057 0.000 2.077 148 E HA -0.184 4.167 4.350 0.001 0.000 0.193 148 E C 2.465 179.035 176.600 -0.050 0.000 0.989 148 E CA 1.691 58.116 56.400 0.042 0.000 0.800 148 E CB -0.650 29.092 29.700 0.069 0.000 0.746 148 E HN 0.509 nan 8.360 nan 0.000 0.452 149 S N 0.308 115.945 115.700 -0.105 0.000 2.402 149 S HA -0.010 4.461 4.470 0.001 0.000 0.229 149 S C 2.199 176.514 174.600 -0.476 0.000 1.021 149 S CA 0.774 58.903 58.200 -0.118 0.000 0.974 149 S CB -0.286 62.959 63.200 0.075 0.000 0.800 149 S HN 0.275 nan 8.310 nan 0.000 0.484 150 A N 1.349 123.786 122.820 -0.638 0.000 1.898 150 A HA 0.084 4.405 4.320 0.001 0.000 0.216 150 A C 1.929 179.236 177.584 -0.462 0.000 1.181 150 A CA 1.347 52.806 52.037 -0.963 0.000 0.620 150 A CB -1.047 17.671 19.000 -0.469 0.000 0.819 150 A HN 0.533 nan 8.150 nan 0.000 0.442 151 F N 0.884 120.519 119.950 -0.526 0.000 2.171 151 F HA -0.083 4.445 4.527 0.001 0.000 0.300 151 F C 2.025 177.779 175.800 -0.078 0.000 1.090 151 F CA 1.700 59.510 58.000 -0.316 0.000 1.293 151 F CB -0.238 38.553 39.000 -0.349 0.000 1.013 151 F HN 0.150 nan 8.300 nan 0.000 0.486 152 K N -1.171 119.113 120.400 -0.193 0.000 2.097 152 K HA -0.252 4.069 4.320 0.001 0.000 0.206 152 K C 2.071 178.588 176.600 -0.138 0.000 1.049 152 K CA 1.842 58.010 56.287 -0.199 0.000 0.933 152 K CB -0.712 31.734 32.500 -0.089 0.000 0.717 152 K HN 0.395 nan 8.250 nan 0.000 0.442 153 Y N 0.617 120.773 120.300 -0.240 0.000 2.181 153 Y HA -0.285 4.266 4.550 0.001 0.000 0.288 153 Y C 2.084 177.947 175.900 -0.062 0.000 1.146 153 Y CA 1.442 59.468 58.100 -0.123 0.000 1.164 153 Y CB -0.289 38.088 38.460 -0.139 0.000 0.982 153 Y HN 0.025 nan 8.280 nan 0.000 0.515 154 F N 0.433 120.382 119.950 -0.002 0.000 2.091 154 F HA -0.299 4.229 4.527 0.001 0.000 0.299 154 F C 1.855 177.582 175.800 -0.122 0.000 1.103 154 F CA 1.999 59.994 58.000 -0.008 0.000 1.228 154 F CB -0.601 38.398 39.000 -0.000 0.000 0.984 154 F HN 0.039 nan 8.300 nan 0.000 0.477 155 L N -0.198 120.890 121.223 -0.225 0.000 2.131 155 L HA -0.167 4.174 4.340 0.001 0.000 0.210 155 L C 2.672 179.374 176.870 -0.280 0.000 1.092 155 L CA 1.092 55.756 54.840 -0.294 0.000 0.759 155 L CB -1.043 40.808 42.059 -0.346 0.000 0.903 155 L HN 0.273 nan 8.230 nan 0.000 0.435 156 A N -0.730 121.920 122.820 -0.283 0.000 2.067 156 A HA -0.054 4.267 4.320 0.001 0.000 0.217 156 A C 1.807 179.199 177.584 -0.321 0.000 1.156 156 A CA 1.014 52.890 52.037 -0.268 0.000 0.683 156 A CB -0.155 18.696 19.000 -0.249 0.000 0.808 156 A HN 0.436 nan 8.150 nan 0.000 0.455 157 N N -2.484 115.975 118.700 -0.401 0.000 2.181 157 N HA 0.185 4.926 4.740 0.001 0.000 0.207 157 N C -1.001 174.342 175.510 -0.279 0.000 1.182 157 N CA 0.108 52.936 53.050 -0.370 0.000 0.893 157 N CB 0.812 38.974 38.487 -0.541 0.000 1.032 157 N HN 0.399 nan 8.380 nan 0.000 0.513 158 F N 3.377 123.002 119.950 -0.543 0.000 2.660 158 F HA 0.372 4.900 4.527 0.001 0.000 0.352 158 F C -2.389 173.127 175.800 -0.472 0.000 1.257 158 F CA -1.762 55.899 58.000 -0.564 0.000 1.200 158 F CB 1.443 39.883 39.000 -0.932 0.000 1.473 158 F HN -0.162 nan 8.300 nan 0.000 0.561 159 P HA 0.226 nan 4.420 nan 0.000 0.274 159 P C -0.219 177.078 177.300 -0.006 0.000 1.246 159 P CA -0.104 62.929 63.100 -0.111 0.000 0.795 159 P CB 1.469 33.087 31.700 -0.137 0.000 1.006 160 S N 0.000 115.729 115.700 0.048 0.000 2.498 160 S HA 0.000 4.471 4.470 0.001 0.000 0.327 160 S CA 0.000 58.255 58.200 0.092 0.000 1.107 160 S CB 0.000 63.287 63.200 0.145 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517