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 3cbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.331 177.300 0.052 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 1 P CB 0.000 31.703 31.700 0.006 0.000 0.726 2 N N 0.674 119.414 118.700 0.067 0.000 2.407 2 N HA 0.268 5.003 4.740 -0.008 0.000 0.277 2 N C 0.193 175.851 175.510 0.247 0.000 0.995 2 N CA -0.408 52.749 53.050 0.178 0.000 0.903 2 N CB 1.002 39.562 38.487 0.122 0.000 1.218 2 N HN -0.236 nan 8.380 nan 0.000 0.487 3 F N 0.691 120.830 119.950 0.316 0.000 2.502 3 F HA 0.094 4.620 4.527 -0.002 0.000 0.298 3 F C 1.437 177.518 175.800 0.469 0.000 1.111 3 F CA 0.200 58.448 58.000 0.412 0.000 1.445 3 F CB -0.089 39.180 39.000 0.448 0.000 1.081 3 F HN 0.271 nan 8.300 nan 0.000 0.558 4 S N 0.333 116.302 115.700 0.449 0.000 2.558 4 S HA 0.413 4.878 4.470 -0.008 0.000 0.293 4 S C 0.617 175.367 174.600 0.250 0.000 1.292 4 S CA 0.544 58.925 58.200 0.301 0.000 1.063 4 S CB 0.090 63.378 63.200 0.146 0.000 0.831 4 S HN 0.605 nan 8.310 nan 0.000 0.499 5 G N 2.914 111.827 108.800 0.188 0.000 2.369 5 G HA2 0.066 4.021 3.960 -0.008 0.000 0.307 5 G HA3 0.066 4.021 3.960 -0.008 0.000 0.307 5 G C -1.956 172.888 174.900 -0.093 0.000 1.327 5 G CA -1.067 43.992 45.100 -0.069 0.000 0.963 5 G HN 0.552 nan 8.290 nan 0.000 0.590 6 N N -0.097 118.435 118.700 -0.279 0.000 2.408 6 N HA 0.572 5.307 4.740 -0.008 0.000 0.280 6 N C -1.264 174.063 175.510 -0.306 0.000 1.002 6 N CA -0.027 52.943 53.050 -0.134 0.000 0.907 6 N CB 1.377 39.819 38.487 -0.075 0.000 1.161 6 N HN 0.460 nan 8.380 nan 0.000 0.488 7 W N 1.099 122.426 121.300 0.045 0.000 2.666 7 W HA 0.453 5.110 4.660 -0.006 0.000 0.334 7 W C 0.498 177.110 176.519 0.154 0.000 1.051 7 W CA -0.755 56.643 57.345 0.088 0.000 1.224 7 W CB 1.589 31.073 29.460 0.039 0.000 1.405 7 W HN 0.166 nan 8.180 nan 0.000 0.513 8 K N 3.389 124.032 120.400 0.406 0.000 2.324 8 K HA 0.560 4.875 4.320 -0.008 0.000 0.253 8 K C -0.914 175.834 176.600 0.247 0.000 0.932 8 K CA -0.803 55.645 56.287 0.267 0.000 0.799 8 K CB 1.845 34.421 32.500 0.127 0.000 1.154 8 K HN 0.695 nan 8.250 nan 0.000 0.425 9 I N 6.055 126.661 120.570 0.059 0.000 2.575 9 I HA 0.098 4.263 4.170 -0.008 0.000 0.285 9 I C 0.801 176.820 176.117 -0.163 0.000 1.085 9 I CA -0.023 61.096 61.300 -0.303 0.000 1.403 9 I CB 0.711 38.428 38.000 -0.471 0.000 1.409 9 I HN 0.805 nan 8.210 nan 0.000 0.557 10 I N 3.224 123.684 120.570 -0.184 0.000 4.471 10 I HA 0.413 4.578 4.170 -0.008 0.000 0.326 10 I C 0.043 176.100 176.117 -0.101 0.000 1.300 10 I CA -0.250 60.995 61.300 -0.091 0.000 1.237 10 I CB 0.263 38.245 38.000 -0.030 0.000 1.195 10 I HN 0.365 nan 8.210 nan 0.000 0.427 11 R N 1.175 121.582 120.500 -0.155 0.000 2.668 11 R HA 0.660 4.995 4.340 -0.008 0.000 0.272 11 R C -1.401 174.806 176.300 -0.156 0.000 1.019 11 R CA -0.476 55.554 56.100 -0.116 0.000 0.894 11 R CB 2.079 32.338 30.300 -0.069 0.000 1.228 11 R HN 0.136 nan 8.270 nan 0.000 0.460 12 S N 1.115 116.755 115.700 -0.099 0.000 2.626 12 S HA 0.404 4.869 4.470 -0.008 0.000 0.275 12 S C -1.505 173.089 174.600 -0.010 0.000 1.175 12 S CA -0.580 57.569 58.200 -0.084 0.000 0.982 12 S CB 0.991 64.112 63.200 -0.132 0.000 1.093 12 S HN 0.380 nan 8.310 nan 0.000 0.472 13 E N 2.676 122.890 120.200 0.023 0.000 2.238 13 E HA 0.441 4.786 4.350 -0.008 0.000 0.267 13 E C -0.157 176.494 176.600 0.085 0.000 0.887 13 E CA -0.531 55.896 56.400 0.046 0.000 0.769 13 E CB 1.391 31.110 29.700 0.031 0.000 1.187 13 E HN 0.764 nan 8.360 nan 0.000 0.416 14 N N 1.032 119.780 118.700 0.080 0.000 2.708 14 N HA -0.257 4.478 4.740 -0.008 0.000 0.251 14 N C 0.626 176.205 175.510 0.116 0.000 1.123 14 N CA 0.631 53.727 53.050 0.076 0.000 0.739 14 N CB -1.510 37.008 38.487 0.052 0.000 1.113 14 N HN 0.477 nan 8.380 nan 0.000 0.561 15 F N 1.231 121.180 119.950 -0.002 0.000 2.134 15 F HA -0.075 4.446 4.527 -0.010 0.000 0.299 15 F C 2.281 178.081 175.800 0.000 0.000 1.097 15 F CA 2.061 60.061 58.000 0.000 0.000 1.264 15 F CB -0.053 38.945 39.000 -0.004 0.000 1.001 15 F HN 0.233 nan 8.300 nan 0.000 0.479 16 E N -0.143 120.037 120.200 -0.033 0.000 2.072 16 E HA -0.228 4.117 4.350 -0.008 0.000 0.191 16 E C 1.969 178.489 176.600 -0.134 0.000 0.985 16 E CA 1.418 57.741 56.400 -0.129 0.000 0.801 16 E CB -0.004 29.683 29.700 -0.021 0.000 0.750 16 E HN 0.363 nan 8.360 nan 0.000 0.452 17 E N 0.733 120.892 120.200 -0.068 0.000 2.085 17 E HA -0.200 4.145 4.350 -0.008 0.000 0.194 17 E C 1.925 178.475 176.600 -0.083 0.000 0.994 17 E CA 0.675 57.042 56.400 -0.055 0.000 0.801 17 E CB -0.331 29.357 29.700 -0.020 0.000 0.743 17 E HN 0.204 nan 8.360 nan 0.000 0.453 18 L N 0.269 121.429 121.223 -0.105 0.000 1.989 18 L HA -0.170 4.165 4.340 -0.008 0.000 0.211 18 L C 1.988 178.757 176.870 -0.169 0.000 1.071 18 L CA 1.640 56.412 54.840 -0.114 0.000 0.749 18 L CB -0.369 41.628 42.059 -0.103 0.000 0.890 18 L HN 0.154 nan 8.230 nan 0.000 0.431 19 L N -0.618 120.430 121.223 -0.292 0.000 2.083 19 L HA -0.251 4.084 4.340 -0.008 0.000 0.209 19 L C 2.657 179.437 176.870 -0.151 0.000 1.083 19 L CA 1.637 56.319 54.840 -0.264 0.000 0.752 19 L CB -0.784 41.052 42.059 -0.371 0.000 0.899 19 L HN 0.352 nan 8.230 nan 0.000 0.433 20 K N 0.419 120.743 120.400 -0.127 0.000 2.032 20 K HA -0.175 4.140 4.320 -0.008 0.000 0.209 20 K C 2.019 178.580 176.600 -0.064 0.000 1.048 20 K CA 1.554 57.793 56.287 -0.080 0.000 0.927 20 K CB -0.034 32.428 32.500 -0.063 0.000 0.712 20 K HN 0.086 nan 8.250 nan 0.000 0.441 21 V N 1.640 121.517 119.914 -0.063 0.000 2.490 21 V HA -0.219 3.896 4.120 -0.008 0.000 0.250 21 V C 2.016 178.082 176.094 -0.047 0.000 1.061 21 V CA 1.438 63.709 62.300 -0.047 0.000 1.064 21 V CB -0.313 31.485 31.823 -0.041 0.000 0.670 21 V HN 0.333 nan 8.190 nan 0.000 0.461 22 L N 0.261 121.448 121.223 -0.060 0.000 2.599 22 L HA 0.245 4.580 4.340 -0.008 0.000 0.230 22 L C 1.764 178.606 176.870 -0.047 0.000 1.141 22 L CA 0.829 55.638 54.840 -0.053 0.000 0.877 22 L CB -0.563 41.458 42.059 -0.063 0.000 1.009 22 L HN 0.546 nan 8.230 nan 0.000 0.447 23 G N -0.153 108.619 108.800 -0.047 0.000 2.159 23 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.256 23 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.256 23 G C 0.294 175.170 174.900 -0.041 0.000 0.977 23 G CA 0.046 45.123 45.100 -0.039 0.000 0.652 23 G HN 0.108 nan 8.290 nan 0.000 0.531 24 V N 2.019 121.901 119.914 -0.054 0.000 2.529 24 V HA 0.289 4.404 4.120 -0.008 0.000 0.292 24 V C 1.115 177.182 176.094 -0.044 0.000 1.028 24 V CA -0.032 62.237 62.300 -0.053 0.000 1.074 24 V CB 0.225 32.001 31.823 -0.078 0.000 0.958 24 V HN 0.776 nan 8.190 nan 0.000 0.481 25 N N 4.386 123.068 118.700 -0.031 0.000 2.344 25 N HA 0.024 4.759 4.740 -0.008 0.000 0.236 25 N C 0.913 176.408 175.510 -0.025 0.000 1.279 25 N CA 0.305 53.340 53.050 -0.024 0.000 0.882 25 N CB 0.815 39.292 38.487 -0.016 0.000 1.110 25 N HN 0.259 nan 8.380 nan 0.000 0.436 26 V N 1.052 120.954 119.914 -0.020 0.000 2.317 26 V HA -0.311 3.804 4.120 -0.008 0.000 0.251 26 V C 2.004 178.091 176.094 -0.012 0.000 1.065 26 V CA 2.438 64.727 62.300 -0.018 0.000 1.049 26 V CB -0.699 31.116 31.823 -0.013 0.000 0.651 26 V HN 0.854 nan 8.190 nan 0.000 0.450 27 M N -0.883 118.713 119.600 -0.008 0.000 2.156 27 M HA 0.006 4.481 4.480 -0.008 0.000 0.264 27 M C 1.879 178.180 176.300 0.001 0.000 1.067 27 M CA 1.796 57.095 55.300 -0.001 0.000 1.131 27 M CB -0.654 31.947 32.600 0.000 0.000 1.368 27 M HN 0.308 nan 8.290 nan 0.000 0.416 28 L N -0.667 120.554 121.223 -0.004 0.000 2.127 28 L HA -0.257 4.078 4.340 -0.008 0.000 0.211 28 L C 2.642 179.511 176.870 -0.002 0.000 1.089 28 L CA 1.399 56.239 54.840 -0.001 0.000 0.757 28 L CB -0.502 41.553 42.059 -0.008 0.000 0.899 28 L HN 0.365 nan 8.230 nan 0.000 0.434 29 R N 0.108 120.596 120.500 -0.019 0.000 2.083 29 R HA -0.228 4.107 4.340 -0.008 0.000 0.237 29 R C 2.248 178.550 176.300 0.004 0.000 1.137 29 R CA 1.663 57.741 56.100 -0.036 0.000 0.951 29 R CB 0.051 30.321 30.300 -0.049 0.000 0.851 29 R HN 0.103 nan 8.270 nan 0.000 0.434 30 K N 0.434 120.842 120.400 0.012 0.000 2.057 30 K HA -0.040 4.275 4.320 -0.008 0.000 0.206 30 K C 1.880 178.506 176.600 0.044 0.000 1.050 30 K CA 1.280 57.585 56.287 0.029 0.000 0.935 30 K CB -0.241 32.270 32.500 0.019 0.000 0.715 30 K HN 0.240 nan 8.250 nan 0.000 0.439 31 I N 0.313 120.905 120.570 0.037 0.000 2.179 31 I HA -0.300 3.865 4.170 -0.008 0.000 0.242 31 I C 2.222 178.381 176.117 0.070 0.000 1.088 31 I CA 1.309 62.635 61.300 0.043 0.000 1.357 31 I CB -0.409 37.610 38.000 0.032 0.000 1.051 31 I HN 0.113 nan 8.210 nan 0.000 0.409 32 A N 0.559 123.432 122.820 0.088 0.000 1.877 32 A HA -0.159 4.156 4.320 -0.008 0.000 0.216 32 A C 2.448 180.197 177.584 0.276 0.000 1.186 32 A CA 1.837 53.973 52.037 0.165 0.000 0.620 32 A CB -1.048 18.034 19.000 0.138 0.000 0.822 32 A HN 0.226 nan 8.150 nan 0.000 0.443 33 V N -0.040 120.033 119.914 0.266 0.000 2.287 33 V HA -0.298 3.817 4.120 -0.008 0.000 0.248 33 V C 3.065 179.239 176.094 0.133 0.000 1.053 33 V CA 2.126 64.605 62.300 0.297 0.000 1.027 33 V CB -1.335 30.610 31.823 0.205 0.000 0.646 33 V HN 0.644 nan 8.190 nan 0.000 0.447 34 A N -0.025 122.848 122.820 0.090 0.000 1.858 34 A HA -0.148 4.167 4.320 -0.008 0.000 0.216 34 A C 2.448 180.052 177.584 0.033 0.000 1.190 34 A CA 2.313 54.378 52.037 0.047 0.000 0.617 34 A CB -0.967 18.056 19.000 0.039 0.000 0.827 34 A HN 0.592 nan 8.150 nan 0.000 0.443 35 A N -0.309 122.538 122.820 0.046 0.000 1.902 35 A HA 0.165 4.480 4.320 -0.008 0.000 0.217 35 A C 2.357 179.943 177.584 0.003 0.000 1.181 35 A CA 2.044 54.100 52.037 0.031 0.000 0.623 35 A CB -0.917 18.112 19.000 0.047 0.000 0.818 35 A HN 1.180 nan 8.150 nan 0.000 0.443 36 A N 0.123 122.935 122.820 -0.012 0.000 2.235 36 A HA 0.143 4.458 4.320 -0.008 0.000 0.208 36 A C 2.148 179.621 177.584 -0.185 0.000 1.172 36 A CA 1.454 53.401 52.037 -0.151 0.000 0.786 36 A CB -0.697 18.065 19.000 -0.396 0.000 0.804 36 A HN 0.894 nan 8.150 nan 0.000 0.479 37 S N 0.142 115.785 115.700 -0.095 0.000 2.527 37 S HA -0.006 4.459 4.470 -0.008 0.000 0.222 37 S C 0.890 175.450 174.600 -0.066 0.000 0.985 37 S CA 0.648 58.794 58.200 -0.089 0.000 0.921 37 S CB -0.264 62.911 63.200 -0.042 0.000 0.772 37 S HN 0.691 nan 8.310 nan 0.000 0.529 38 K N 1.254 121.629 120.400 -0.041 0.000 3.301 38 K HA 0.403 4.718 4.320 -0.008 0.000 0.170 38 K C -3.101 173.502 176.600 0.005 0.000 1.061 38 K CA -1.398 54.881 56.287 -0.015 0.000 0.807 38 K CB 0.695 33.192 32.500 -0.004 0.000 0.889 38 K HN 0.186 nan 8.250 nan 0.000 0.564 39 P HA 0.207 nan 4.420 nan 0.000 0.276 39 P C -0.791 176.553 177.300 0.073 0.000 1.252 39 P CA -0.404 62.719 63.100 0.038 0.000 0.802 39 P CB 1.376 33.102 31.700 0.045 0.000 1.035 40 A N 1.492 124.350 122.820 0.064 0.000 2.287 40 A HA 0.543 4.858 4.320 -0.008 0.000 0.317 40 A C -0.614 177.017 177.584 0.078 0.000 1.220 40 A CA -0.621 51.461 52.037 0.076 0.000 0.835 40 A CB 0.677 19.710 19.000 0.054 0.000 1.180 40 A HN 0.306 nan 8.150 nan 0.000 0.500 41 V N 2.794 122.780 119.914 0.118 0.000 2.409 41 V HA 0.454 4.569 4.120 -0.008 0.000 0.291 41 V C -0.072 176.117 176.094 0.158 0.000 1.020 41 V CA -0.439 61.916 62.300 0.093 0.000 0.848 41 V CB 1.463 33.309 31.823 0.038 0.000 0.990 41 V HN 0.962 nan 8.190 nan 0.000 0.430 42 E N 5.175 125.441 120.200 0.111 0.000 2.199 42 E HA 0.665 5.010 4.350 -0.008 0.000 0.265 42 E C -1.572 175.124 176.600 0.160 0.000 0.882 42 E CA -0.553 55.943 56.400 0.160 0.000 0.759 42 E CB 1.661 31.454 29.700 0.154 0.000 1.148 42 E HN 0.657 nan 8.360 nan 0.000 0.412 43 I N 3.643 124.369 120.570 0.261 0.000 2.545 43 I HA 0.388 4.553 4.170 -0.008 0.000 0.292 43 I C -0.748 175.531 176.117 0.270 0.000 1.040 43 I CA -0.941 60.513 61.300 0.257 0.000 1.068 43 I CB 2.150 40.355 38.000 0.342 0.000 1.251 43 I HN 0.343 nan 8.210 nan 0.000 0.424 44 K N 4.983 125.530 120.400 0.244 0.000 2.502 44 K HA 0.362 4.677 4.320 -0.008 0.000 0.254 44 K C -1.056 175.533 176.600 -0.018 0.000 0.947 44 K CA -0.544 55.824 56.287 0.135 0.000 0.834 44 K CB 2.093 34.665 32.500 0.121 0.000 1.112 44 K HN 0.471 nan 8.250 nan 0.000 0.427 45 Q N 2.613 122.353 119.800 -0.100 0.000 2.322 45 Q HA 0.242 4.577 4.340 -0.008 0.000 0.265 45 Q C -0.954 174.877 176.000 -0.283 0.000 0.985 45 Q CA -0.520 55.036 55.803 -0.413 0.000 0.849 45 Q CB 1.294 29.803 28.738 -0.382 0.000 1.274 45 Q HN 0.351 nan 8.270 nan 0.000 0.449 46 E N 3.340 123.329 120.200 -0.352 0.000 2.437 46 E HA 0.280 4.625 4.350 -0.008 0.000 0.238 46 E C 0.182 176.672 176.600 -0.183 0.000 0.969 46 E CA 0.468 56.752 56.400 -0.194 0.000 0.759 46 E CB 1.126 30.737 29.700 -0.148 0.000 1.283 46 E HN 1.002 nan 8.360 nan 0.000 0.416 47 G N 4.548 113.278 108.800 -0.117 0.000 2.602 47 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.310 47 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.310 47 G C 0.599 175.510 174.900 0.018 0.000 1.183 47 G CA 0.518 45.603 45.100 -0.025 0.000 0.979 47 G HN 0.511 nan 8.290 nan 0.000 0.545 48 D N 1.526 121.989 120.400 0.106 0.000 2.340 48 D HA 0.306 4.941 4.640 -0.008 0.000 0.217 48 D C 0.763 177.162 176.300 0.165 0.000 1.081 48 D CA 0.853 55.037 54.000 0.306 0.000 0.842 48 D CB 0.223 41.221 40.800 0.331 0.000 0.934 48 D HN 0.327 nan 8.370 nan 0.000 0.511 49 T N 0.592 115.070 114.554 -0.126 0.000 2.795 49 T HA 0.437 4.782 4.350 -0.008 0.000 0.282 49 T C -0.305 174.083 174.700 -0.521 0.000 0.980 49 T CA -0.344 61.636 62.100 -0.200 0.000 1.012 49 T CB 0.818 69.598 68.868 -0.147 0.000 0.936 49 T HN -0.212 nan 8.240 nan 0.000 0.457 50 F N 1.943 121.505 119.950 -0.647 0.000 2.546 50 F HA 0.575 5.096 4.527 -0.010 0.000 0.320 50 F C -0.537 174.943 175.800 -0.533 0.000 1.076 50 F CA -1.334 56.241 58.000 -0.710 0.000 0.928 50 F CB 1.597 39.854 39.000 -1.237 0.000 1.189 50 F HN 0.506 nan 8.300 nan 0.000 0.465 51 Y N 3.669 123.855 120.300 -0.190 0.000 2.329 51 Y HA 0.734 5.278 4.550 -0.010 0.000 0.328 51 Y C -1.589 174.300 175.900 -0.017 0.000 0.992 51 Y CA -1.245 56.791 58.100 -0.106 0.000 1.151 51 Y CB 1.004 39.416 38.460 -0.080 0.000 1.150 51 Y HN 0.485 nan 8.280 nan 0.000 0.450 52 I N 7.110 127.335 120.570 -0.574 0.000 2.468 52 I HA 0.374 4.539 4.170 -0.008 0.000 0.285 52 I C -1.036 174.742 176.117 -0.564 0.000 1.039 52 I CA -0.889 60.157 61.300 -0.424 0.000 1.074 52 I CB 1.931 39.808 38.000 -0.205 0.000 1.228 52 I HN 0.509 nan 8.210 nan 0.000 0.436 53 K N 4.983 125.105 120.400 -0.464 0.000 2.307 53 K HA 0.571 4.886 4.320 -0.008 0.000 0.263 53 K C -1.109 175.413 176.600 -0.130 0.000 0.973 53 K CA -0.281 55.835 56.287 -0.285 0.000 0.846 53 K CB 1.511 33.922 32.500 -0.150 0.000 1.100 53 K HN 0.519 nan 8.250 nan 0.000 0.438 54 T N 2.335 116.824 114.554 -0.107 0.000 2.833 54 T HA 0.288 4.633 4.350 -0.008 0.000 0.297 54 T C -0.968 173.716 174.700 -0.027 0.000 1.015 54 T CA -0.585 61.475 62.100 -0.067 0.000 0.963 54 T CB 1.331 70.138 68.868 -0.102 0.000 0.955 54 T HN 0.411 nan 8.240 nan 0.000 0.449 55 S N 2.708 118.409 115.700 0.001 0.000 2.472 55 S HA 0.848 5.313 4.470 -0.008 0.000 0.303 55 S C 0.274 174.884 174.600 0.018 0.000 1.099 55 S CA -0.878 57.331 58.200 0.013 0.000 1.077 55 S CB 1.577 64.791 63.200 0.024 0.000 1.031 55 S HN 0.898 nan 8.310 nan 0.000 0.487 56 T N -2.007 112.557 114.554 0.018 0.000 2.841 56 T HA 0.448 4.793 4.350 -0.008 0.000 0.296 56 T C 1.279 175.992 174.700 0.022 0.000 1.166 56 T CA -0.284 61.827 62.100 0.019 0.000 1.007 56 T CB 0.855 69.734 68.868 0.019 0.000 1.253 56 T HN 0.474 nan 8.240 nan 0.000 0.511 57 T N -0.688 113.879 114.554 0.022 0.000 2.833 57 T HA -0.127 4.218 4.350 -0.008 0.000 0.269 57 T C 1.916 176.631 174.700 0.024 0.000 1.054 57 T CA 1.817 63.930 62.100 0.022 0.000 1.135 57 T CB -0.917 67.963 68.868 0.020 0.000 0.869 57 T HN 1.124 nan 8.240 nan 0.000 0.466 58 V N -2.019 117.911 119.914 0.028 0.000 3.644 58 V HA 0.512 4.627 4.120 -0.008 0.000 0.267 58 V C 0.744 176.856 176.094 0.030 0.000 1.277 58 V CA -0.356 61.962 62.300 0.029 0.000 1.096 58 V CB -0.847 30.996 31.823 0.033 0.000 0.828 58 V HN 0.510 nan 8.190 nan 0.000 0.446 59 R N -0.260 120.259 120.500 0.031 0.000 2.560 59 R HA 0.525 4.860 4.340 -0.008 0.000 0.267 59 R C -1.668 174.645 176.300 0.023 0.000 1.150 59 R CA -0.063 56.054 56.100 0.029 0.000 0.997 59 R CB 2.047 32.370 30.300 0.037 0.000 1.250 59 R HN 0.286 nan 8.270 nan 0.000 0.433 60 T N 3.033 117.598 114.554 0.019 0.000 2.841 60 T HA 0.388 4.733 4.350 -0.008 0.000 0.285 60 T C -0.667 174.037 174.700 0.007 0.000 0.991 60 T CA -0.563 61.544 62.100 0.012 0.000 0.966 60 T CB 1.627 70.507 68.868 0.019 0.000 0.962 60 T HN 0.633 nan 8.240 nan 0.000 0.438 61 T N 0.595 115.141 114.554 -0.013 0.000 2.856 61 T HA 0.726 5.071 4.350 -0.008 0.000 0.283 61 T C -0.757 173.914 174.700 -0.047 0.000 1.008 61 T CA -0.897 61.192 62.100 -0.018 0.000 0.997 61 T CB 2.191 71.040 68.868 -0.032 0.000 0.992 61 T HN 0.539 nan 8.240 nan 0.000 0.454 62 E N 2.168 122.352 120.200 -0.027 0.000 2.265 62 E HA 0.528 4.873 4.350 -0.008 0.000 0.262 62 E C -0.911 175.679 176.600 -0.018 0.000 0.889 62 E CA -0.853 55.505 56.400 -0.069 0.000 0.789 62 E CB 1.165 30.885 29.700 0.034 0.000 1.221 62 E HN 0.814 nan 8.360 nan 0.000 0.414 63 I N 1.192 121.715 120.570 -0.078 0.000 2.569 63 I HA 0.618 4.783 4.170 -0.008 0.000 0.296 63 I C -0.949 175.187 176.117 0.032 0.000 1.028 63 I CA -0.947 60.400 61.300 0.078 0.000 1.082 63 I CB 2.059 40.191 38.000 0.220 0.000 1.264 63 I HN 0.195 nan 8.210 nan 0.000 0.429 64 N N 6.073 124.818 118.700 0.075 0.000 2.346 64 N HA 0.643 5.378 4.740 -0.008 0.000 0.289 64 N C -1.393 174.030 175.510 -0.144 0.000 1.027 64 N CA -0.219 52.826 53.050 -0.008 0.000 0.864 64 N CB 2.441 40.978 38.487 0.083 0.000 1.370 64 N HN 0.730 nan 8.380 nan 0.000 0.481 65 F N -0.717 119.030 119.950 -0.339 0.000 2.686 65 F HA 0.587 5.109 4.527 -0.010 0.000 0.311 65 F C -1.089 174.597 175.800 -0.191 0.000 1.128 65 F CA -1.131 56.542 58.000 -0.545 0.000 0.946 65 F CB 1.701 39.832 39.000 -1.449 0.000 1.336 65 F HN 0.048 nan 8.300 nan 0.000 0.457 66 K N 2.007 122.471 120.400 0.106 0.000 2.345 66 K HA 0.646 4.961 4.320 -0.008 0.000 0.255 66 K C -1.398 175.346 176.600 0.240 0.000 0.934 66 K CA -0.915 55.449 56.287 0.128 0.000 0.801 66 K CB 2.234 34.782 32.500 0.080 0.000 1.137 66 K HN 0.737 nan 8.250 nan 0.000 0.424 67 V N 3.421 123.475 119.914 0.233 0.000 2.557 67 V HA 0.090 4.205 4.120 -0.008 0.000 0.301 67 V C 1.396 177.534 176.094 0.072 0.000 1.026 67 V CA 1.797 64.140 62.300 0.071 0.000 1.137 67 V CB 0.472 32.253 31.823 -0.070 0.000 0.917 67 V HN 1.188 nan 8.190 nan 0.000 0.484 68 G N 3.891 112.703 108.800 0.019 0.000 2.213 68 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.236 68 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.236 68 G C -0.010 174.925 174.900 0.058 0.000 0.991 68 G CA 0.105 45.227 45.100 0.037 0.000 0.629 68 G HN 0.684 nan 8.290 nan 0.000 0.517 69 E N 1.064 121.322 120.200 0.097 0.000 2.176 69 E HA 0.438 4.783 4.350 -0.008 0.000 0.267 69 E C -0.357 176.358 176.600 0.191 0.000 0.893 69 E CA -0.685 55.785 56.400 0.116 0.000 0.761 69 E CB 1.653 31.421 29.700 0.114 0.000 1.133 69 E HN 0.469 nan 8.360 nan 0.000 0.409 70 E N 2.261 122.546 120.200 0.141 0.000 2.413 70 E HA 0.138 4.483 4.350 -0.008 0.000 0.263 70 E C -0.610 176.156 176.600 0.276 0.000 1.015 70 E CA 0.452 56.939 56.400 0.145 0.000 0.916 70 E CB 0.357 30.074 29.700 0.027 0.000 0.947 70 E HN 0.283 nan 8.360 nan 0.000 0.440 71 F N -0.989 118.965 119.950 0.006 0.000 2.715 71 F HA 0.528 5.040 4.527 -0.024 0.000 0.318 71 F C -0.713 175.100 175.800 0.023 0.000 1.141 71 F CA -1.283 56.741 58.000 0.040 0.000 0.950 71 F CB 0.995 40.055 39.000 0.099 0.000 1.374 71 F HN 0.176 nan 8.300 nan 0.000 0.477 72 E N 0.673 120.908 120.200 0.059 0.000 2.191 72 E HA 0.494 4.839 4.350 -0.008 0.000 0.274 72 E C -0.896 175.707 176.600 0.006 0.000 0.948 72 E CA -0.664 55.692 56.400 -0.075 0.000 0.802 72 E CB 2.545 32.249 29.700 0.006 0.000 1.137 72 E HN 0.786 nan 8.360 nan 0.000 0.397 73 E N 1.780 121.927 120.200 -0.089 0.000 2.233 73 E HA 0.368 4.713 4.350 -0.008 0.000 0.223 73 E C -0.965 175.629 176.600 -0.010 0.000 1.048 73 E CA -0.810 55.604 56.400 0.023 0.000 0.883 73 E CB 1.257 31.009 29.700 0.086 0.000 1.925 73 E HN 0.290 nan 8.360 nan 0.000 0.460 74 Q N 0.372 120.180 119.800 0.014 0.000 2.421 74 Q HA 0.371 4.706 4.340 -0.008 0.000 0.280 74 Q C -0.949 175.061 176.000 0.017 0.000 1.085 74 Q CA -0.842 54.964 55.803 0.005 0.000 0.807 74 Q CB 2.376 31.121 28.738 0.013 0.000 1.405 74 Q HN 0.741 nan 8.270 nan 0.000 0.419 75 T N -2.472 112.089 114.554 0.011 0.000 2.701 75 T HA 0.049 4.394 4.350 -0.008 0.000 0.303 75 T C 1.154 175.871 174.700 0.028 0.000 1.030 75 T CA -0.347 61.769 62.100 0.026 0.000 1.010 75 T CB 0.605 69.478 68.868 0.009 0.000 1.007 75 T HN 0.427 nan 8.240 nan 0.000 0.532 76 V N 1.058 120.995 119.914 0.039 0.000 2.594 76 V HA -0.102 4.013 4.120 -0.008 0.000 0.253 76 V C 1.834 177.948 176.094 0.032 0.000 1.069 76 V CA 2.421 64.752 62.300 0.052 0.000 1.082 76 V CB -1.081 30.797 31.823 0.091 0.000 0.680 76 V HN 1.023 nan 8.190 nan 0.000 0.469 77 D N -1.049 119.354 120.400 0.005 0.000 2.336 77 D HA 0.194 4.829 4.640 -0.008 0.000 0.228 77 D C 1.321 177.621 176.300 0.000 0.000 1.120 77 D CA 0.735 54.731 54.000 -0.007 0.000 0.839 77 D CB 0.148 40.931 40.800 -0.028 0.000 0.932 77 D HN 0.687 nan 8.370 nan 0.000 0.509 78 G N 1.179 109.984 108.800 0.008 0.000 2.132 78 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.234 78 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.234 78 G C 0.022 174.923 174.900 0.001 0.000 0.989 78 G CA -0.376 44.728 45.100 0.007 0.000 0.676 78 G HN 0.423 nan 8.290 nan 0.000 0.522 79 R N 1.329 121.827 120.500 -0.003 0.000 2.297 79 R HA 0.421 4.756 4.340 -0.008 0.000 0.308 79 R C -2.242 174.050 176.300 -0.013 0.000 1.029 79 R CA -1.695 54.399 56.100 -0.010 0.000 0.929 79 R CB 1.295 31.587 30.300 -0.015 0.000 1.046 79 R HN 0.182 nan 8.270 nan 0.000 0.461 80 P HA -0.011 nan 4.420 nan 0.000 0.268 80 P C -0.300 176.976 177.300 -0.040 0.000 1.205 80 P CA -0.203 62.884 63.100 -0.021 0.000 0.771 80 P CB 0.683 32.374 31.700 -0.015 0.000 0.858 81 C N 1.371 120.633 119.300 -0.064 0.000 3.288 81 C HA 0.584 5.039 4.460 -0.008 0.000 0.318 81 C C -0.877 174.020 174.990 -0.157 0.000 1.356 81 C CA -1.088 57.872 59.018 -0.097 0.000 1.359 81 C CB 1.804 29.487 27.740 -0.095 0.000 1.688 81 C HN 0.350 nan 8.230 nan 0.000 0.467 82 K N 1.967 122.264 120.400 -0.172 0.000 2.211 82 K HA 0.675 4.990 4.320 -0.008 0.000 0.275 82 K C -0.307 176.093 176.600 -0.332 0.000 1.024 82 K CA 0.216 56.366 56.287 -0.228 0.000 0.887 82 K CB 1.895 34.305 32.500 -0.149 0.000 1.084 82 K HN 0.880 nan 8.250 nan 0.000 0.463 83 S N 2.032 117.385 115.700 -0.579 0.000 2.568 83 S HA 0.625 5.090 4.470 -0.008 0.000 0.302 83 S C -1.193 173.103 174.600 -0.506 0.000 1.082 83 S CA -0.772 57.026 58.200 -0.670 0.000 1.009 83 S CB 1.518 64.097 63.200 -1.033 0.000 1.069 83 S HN 0.416 nan 8.310 nan 0.000 0.500 84 L N 2.785 123.806 121.223 -0.336 0.000 2.482 84 L HA 0.616 4.951 4.340 -0.008 0.000 0.269 84 L C -1.440 175.261 176.870 -0.282 0.000 0.967 84 L CA -0.379 54.356 54.840 -0.175 0.000 0.851 84 L CB 1.422 43.393 42.059 -0.147 0.000 1.242 84 L HN 0.468 nan 8.230 nan 0.000 0.404 85 V N 5.079 124.833 119.914 -0.265 0.000 2.472 85 V HA 0.617 4.732 4.120 -0.008 0.000 0.290 85 V C -0.039 175.832 176.094 -0.372 0.000 1.037 85 V CA -0.597 61.409 62.300 -0.490 0.000 0.908 85 V CB 1.698 33.085 31.823 -0.726 0.000 0.985 85 V HN 0.754 nan 8.190 nan 0.000 0.454 86 K N 2.465 122.622 120.400 -0.405 0.000 2.480 86 K HA 0.468 4.783 4.320 -0.008 0.000 0.258 86 K C -1.684 174.731 176.600 -0.308 0.000 0.990 86 K CA -0.688 55.432 56.287 -0.279 0.000 0.857 86 K CB 2.370 34.787 32.500 -0.139 0.000 1.384 86 K HN 0.545 nan 8.250 nan 0.000 0.446 87 W N 1.845 123.128 121.300 -0.029 0.000 2.358 87 W HA 0.165 4.823 4.660 -0.003 0.000 0.307 87 W C 1.291 177.805 176.519 -0.008 0.000 1.203 87 W CA 0.006 57.349 57.345 -0.003 0.000 1.279 87 W CB 0.877 30.361 29.460 0.040 0.000 1.264 87 W HN 0.790 nan 8.180 nan 0.000 0.474 88 E N 2.011 122.346 120.200 0.225 0.000 2.170 88 E HA -0.066 4.279 4.350 -0.008 0.000 0.191 88 E C 0.759 177.454 176.600 0.157 0.000 0.981 88 E CA 1.076 57.555 56.400 0.131 0.000 0.830 88 E CB 0.412 30.158 29.700 0.077 0.000 0.775 88 E HN 0.404 nan 8.360 nan 0.000 0.470 89 S N -1.684 114.152 115.700 0.226 0.000 2.790 89 S HA 0.118 4.583 4.470 -0.008 0.000 0.292 89 S C 0.683 175.372 174.600 0.147 0.000 1.197 89 S CA -0.490 57.802 58.200 0.153 0.000 0.851 89 S CB 0.949 64.218 63.200 0.116 0.000 1.217 89 S HN 0.139 nan 8.310 nan 0.000 0.526 90 E N 0.541 120.761 120.200 0.032 0.000 2.153 90 E HA -0.116 4.229 4.350 -0.008 0.000 0.194 90 E C 0.445 177.019 176.600 -0.043 0.000 0.988 90 E CA 1.424 57.769 56.400 -0.092 0.000 0.811 90 E CB -0.157 29.502 29.700 -0.068 0.000 0.746 90 E HN 0.573 nan 8.360 nan 0.000 0.466 91 N N 0.080 118.865 118.700 0.142 0.000 2.170 91 N HA 0.067 4.803 4.740 -0.008 0.000 0.222 91 N C -0.714 175.092 175.510 0.494 0.000 1.218 91 N CA 0.015 53.226 53.050 0.268 0.000 0.889 91 N CB 1.152 39.705 38.487 0.109 0.000 1.083 91 N HN -0.019 nan 8.380 nan 0.000 0.520 92 K N 1.887 122.584 120.400 0.495 0.000 2.426 92 K HA 0.400 4.715 4.320 -0.008 0.000 0.254 92 K C -0.806 176.018 176.600 0.373 0.000 0.936 92 K CA -0.494 56.039 56.287 0.410 0.000 0.801 92 K CB 1.462 34.099 32.500 0.229 0.000 1.139 92 K HN -0.035 nan 8.250 nan 0.000 0.424 93 M N 2.544 122.210 119.600 0.111 0.000 2.436 93 M HA 0.528 5.003 4.480 -0.008 0.000 0.331 93 M C -1.306 174.841 176.300 -0.255 0.000 1.135 93 M CA -0.993 54.150 55.300 -0.262 0.000 0.987 93 M CB 1.980 34.154 32.600 -0.709 0.000 1.687 93 M HN 0.276 nan 8.290 nan 0.000 0.445 94 V N 2.811 122.511 119.914 -0.356 0.000 2.604 94 V HA 0.674 4.789 4.120 -0.008 0.000 0.305 94 V C -1.569 174.135 176.094 -0.651 0.000 1.043 94 V CA -0.415 61.646 62.300 -0.397 0.000 0.888 94 V CB 1.824 33.511 31.823 -0.225 0.000 0.995 94 V HN 1.116 nan 8.190 nan 0.000 0.429 95 C N 6.284 125.028 119.300 -0.926 0.000 2.340 95 C HA 0.655 5.110 4.460 -0.008 0.000 0.323 95 C C -0.353 174.204 174.990 -0.721 0.000 1.260 95 C CA -0.491 57.872 59.018 -1.092 0.000 1.464 95 C CB 0.644 27.067 27.740 -2.196 0.000 2.156 95 C HN 1.062 nan 8.230 nan 0.000 0.476 96 E N 4.509 124.420 120.200 -0.481 0.000 2.175 96 E HA 0.437 4.782 4.350 -0.008 0.000 0.278 96 E C -0.745 175.675 176.600 -0.299 0.000 0.969 96 E CA -0.201 56.009 56.400 -0.317 0.000 0.796 96 E CB 0.937 30.502 29.700 -0.227 0.000 1.104 96 E HN 0.798 nan 8.360 nan 0.000 0.395 97 Q N 3.041 122.706 119.800 -0.226 0.000 2.306 97 Q HA 0.440 4.775 4.340 -0.008 0.000 0.265 97 Q C -1.019 174.898 176.000 -0.139 0.000 1.022 97 Q CA -0.812 54.877 55.803 -0.190 0.000 0.853 97 Q CB 2.294 30.955 28.738 -0.128 0.000 1.327 97 Q HN 0.327 nan 8.270 nan 0.000 0.449 98 K N 2.069 122.387 120.400 -0.135 0.000 2.463 98 K HA 0.394 4.709 4.320 -0.008 0.000 0.255 98 K C -0.849 175.699 176.600 -0.087 0.000 0.942 98 K CA -0.511 55.716 56.287 -0.101 0.000 0.814 98 K CB 1.678 34.119 32.500 -0.099 0.000 1.122 98 K HN 0.414 nan 8.250 nan 0.000 0.425 99 L N 4.274 125.458 121.223 -0.065 0.000 2.525 99 L HA -0.025 4.310 4.340 -0.008 0.000 0.278 99 L C 1.475 178.315 176.870 -0.050 0.000 1.218 99 L CA 0.061 54.870 54.840 -0.053 0.000 0.878 99 L CB 0.264 42.298 42.059 -0.040 0.000 1.127 99 L HN 0.638 nan 8.230 nan 0.000 0.492 100 L N 2.209 123.404 121.223 -0.046 0.000 2.179 100 L HA 0.014 4.349 4.340 -0.008 0.000 0.208 100 L C 0.934 177.786 176.870 -0.030 0.000 1.096 100 L CA 1.150 55.967 54.840 -0.039 0.000 0.779 100 L CB -0.210 41.828 42.059 -0.034 0.000 0.922 100 L HN 0.564 nan 8.230 nan 0.000 0.443 101 K N -0.642 119.742 120.400 -0.026 0.000 2.498 101 K HA 0.489 4.804 4.320 -0.008 0.000 0.254 101 K C -0.249 176.338 176.600 -0.021 0.000 0.933 101 K CA 0.121 56.395 56.287 -0.021 0.000 0.806 101 K CB 1.964 34.454 32.500 -0.017 0.000 1.301 101 K HN 0.057 nan 8.250 nan 0.000 0.432 102 G N 2.213 111.002 108.800 -0.020 0.000 2.693 102 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.226 102 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.226 102 G C -1.127 173.760 174.900 -0.022 0.000 1.354 102 G CA -0.291 44.797 45.100 -0.019 0.000 0.873 102 G HN 0.546 nan 8.290 nan 0.000 0.562 103 E N -0.895 119.292 120.200 -0.021 0.000 2.378 103 E HA 0.831 5.176 4.350 -0.008 0.000 0.265 103 E C 0.610 177.197 176.600 -0.023 0.000 0.932 103 E CA 0.366 56.752 56.400 -0.023 0.000 0.795 103 E CB 1.721 31.409 29.700 -0.021 0.000 1.296 103 E HN 1.805 nan 8.360 nan 0.000 0.438 104 G N 0.059 108.845 108.800 -0.024 0.000 2.320 104 G HA2 0.414 4.370 3.960 -0.008 0.000 0.296 104 G HA3 0.414 4.370 3.960 -0.008 0.000 0.296 104 G C -2.709 172.175 174.900 -0.025 0.000 1.306 104 G CA -0.918 44.168 45.100 -0.024 0.000 0.836 104 G HN 0.407 nan 8.290 nan 0.000 0.517 105 P HA 0.255 nan 4.420 nan 0.000 0.267 105 P C -0.326 176.958 177.300 -0.027 0.000 1.200 105 P CA -0.137 62.948 63.100 -0.025 0.000 0.772 105 P CB 0.590 32.275 31.700 -0.024 0.000 0.855 106 K N 1.792 122.175 120.400 -0.028 0.000 2.339 106 K HA 0.298 4.613 4.320 -0.008 0.000 0.286 106 K C -0.271 176.311 176.600 -0.029 0.000 1.050 106 K CA -0.176 56.091 56.287 -0.034 0.000 0.956 106 K CB 0.150 32.628 32.500 -0.037 0.000 0.990 106 K HN 0.607 nan 8.250 nan 0.000 0.475 107 T N 0.033 114.567 114.554 -0.033 0.000 2.924 107 T HA 0.661 5.006 4.350 -0.008 0.000 0.291 107 T C -0.601 174.078 174.700 -0.034 0.000 1.045 107 T CA -0.790 61.301 62.100 -0.014 0.000 1.015 107 T CB 1.648 70.521 68.868 0.007 0.000 1.103 107 T HN 0.637 nan 8.240 nan 0.000 0.496 108 S N 0.389 116.086 115.700 -0.005 0.000 2.611 108 S HA 0.782 5.247 4.470 -0.008 0.000 0.268 108 S C -1.869 172.775 174.600 0.074 0.000 1.156 108 S CA -1.160 56.997 58.200 -0.072 0.000 0.817 108 S CB 1.310 64.433 63.200 -0.129 0.000 1.122 108 S HN 1.409 nan 8.310 nan 0.000 0.466 109 W N 0.358 121.606 121.300 -0.087 0.000 3.118 109 W HA 0.719 5.383 4.660 0.007 0.000 0.328 109 W C -1.567 174.891 176.519 -0.102 0.000 1.239 109 W CA -0.493 56.806 57.345 -0.076 0.000 1.176 109 W CB 0.833 30.247 29.460 -0.077 0.000 1.433 109 W HN 1.168 nan 8.180 nan 0.000 0.562 110 T N -0.035 114.731 114.554 0.352 0.000 2.909 110 T HA 0.704 5.049 4.350 -0.008 0.000 0.299 110 T C -1.096 173.788 174.700 0.305 0.000 1.073 110 T CA -1.003 61.221 62.100 0.206 0.000 0.999 110 T CB 2.820 71.730 68.868 0.070 0.000 1.098 110 T HN 0.585 nan 8.240 nan 0.000 0.477 111 R N 1.189 121.842 120.500 0.255 0.000 2.532 111 R HA 0.573 4.908 4.340 -0.008 0.000 0.297 111 R C -1.055 175.414 176.300 0.282 0.000 0.984 111 R CA -0.709 55.514 56.100 0.204 0.000 0.884 111 R CB 2.329 32.704 30.300 0.125 0.000 1.182 111 R HN 0.839 nan 8.270 nan 0.000 0.442 112 E N 3.239 123.587 120.200 0.247 0.000 2.248 112 E HA 0.266 4.611 4.350 -0.008 0.000 0.267 112 E C -1.515 175.144 176.600 0.099 0.000 0.877 112 E CA -0.934 55.616 56.400 0.249 0.000 0.759 112 E CB 1.693 31.486 29.700 0.156 0.000 1.182 112 E HN 0.214 nan 8.360 nan 0.000 0.418 113 L N 4.259 125.462 121.223 -0.033 0.000 2.264 113 L HA 0.343 4.678 4.340 -0.008 0.000 0.289 113 L C -0.100 176.723 176.870 -0.078 0.000 1.044 113 L CA -0.026 54.652 54.840 -0.270 0.000 0.807 113 L CB 1.242 42.864 42.059 -0.728 0.000 1.192 113 L HN 0.653 nan 8.230 nan 0.000 0.425 114 T N 0.401 114.940 114.554 -0.024 0.000 2.904 114 T HA 0.224 4.569 4.350 -0.008 0.000 0.290 114 T C 1.080 175.789 174.700 0.015 0.000 1.018 114 T CA -0.660 61.449 62.100 0.015 0.000 1.075 114 T CB 0.615 69.505 68.868 0.037 0.000 0.986 114 T HN 0.559 nan 8.240 nan 0.000 0.523 115 N N 1.492 120.203 118.700 0.018 0.000 2.364 115 N HA -0.087 4.648 4.740 -0.008 0.000 0.183 115 N C 0.840 176.363 175.510 0.023 0.000 1.022 115 N CA 1.174 54.234 53.050 0.015 0.000 0.883 115 N CB -0.281 38.214 38.487 0.014 0.000 0.965 115 N HN 0.838 nan 8.380 nan 0.000 0.438 116 D N -1.341 119.078 120.400 0.032 0.000 2.370 116 D HA 0.231 4.866 4.640 -0.008 0.000 0.230 116 D C 1.046 177.379 176.300 0.055 0.000 1.143 116 D CA -0.020 54.002 54.000 0.037 0.000 0.834 116 D CB -0.346 40.474 40.800 0.034 0.000 0.944 116 D HN 0.155 nan 8.370 nan 0.000 0.504 117 G N -0.313 108.529 108.800 0.071 0.000 2.141 117 G HA2 -0.261 3.695 3.960 -0.008 0.000 0.231 117 G HA3 -0.261 3.695 3.960 -0.008 0.000 0.231 117 G C -0.053 174.982 174.900 0.225 0.000 0.984 117 G CA -0.151 45.020 45.100 0.118 0.000 0.660 117 G HN 0.437 nan 8.290 nan 0.000 0.525 118 E N -1.120 119.190 120.200 0.184 0.000 2.243 118 E HA 0.745 5.090 4.350 -0.008 0.000 0.260 118 E C -0.807 175.850 176.600 0.094 0.000 0.985 118 E CA -1.089 55.455 56.400 0.240 0.000 0.858 118 E CB 1.936 31.731 29.700 0.157 0.000 1.210 118 E HN 0.200 nan 8.360 nan 0.000 0.411 119 L N 2.157 123.379 121.223 -0.002 0.000 2.349 119 L HA 0.473 4.808 4.340 -0.008 0.000 0.278 119 L C -1.496 175.378 176.870 0.008 0.000 0.996 119 L CA -0.172 54.512 54.840 -0.260 0.000 0.825 119 L CB 1.104 42.574 42.059 -0.982 0.000 1.243 119 L HN 0.443 nan 8.230 nan 0.000 0.412 120 I N 5.954 126.541 120.570 0.029 0.000 2.339 120 I HA 0.330 4.496 4.170 -0.008 0.000 0.290 120 I C -0.920 175.260 176.117 0.105 0.000 0.994 120 I CA -0.765 60.592 61.300 0.096 0.000 1.191 120 I CB 1.716 39.763 38.000 0.078 0.000 1.343 120 I HN 0.467 nan 8.210 nan 0.000 0.458 121 L N 6.928 128.247 121.223 0.160 0.000 2.296 121 L HA 0.575 4.910 4.340 -0.008 0.000 0.286 121 L C -0.432 176.519 176.870 0.135 0.000 1.023 121 L CA 0.447 55.365 54.840 0.129 0.000 0.812 121 L CB 1.598 43.745 42.059 0.147 0.000 1.223 121 L HN 0.474 nan 8.230 nan 0.000 0.421 122 T N 6.627 121.266 114.554 0.142 0.000 2.812 122 T HA 0.618 4.963 4.350 -0.008 0.000 0.282 122 T C -0.341 174.457 174.700 0.165 0.000 0.990 122 T CA -0.331 61.847 62.100 0.130 0.000 0.960 122 T CB 1.074 70.004 68.868 0.104 0.000 0.948 122 T HN 0.575 nan 8.240 nan 0.000 0.438 123 M N 2.954 122.642 119.600 0.148 0.000 2.393 123 M HA 0.523 4.998 4.480 -0.008 0.000 0.316 123 M C -0.166 176.199 176.300 0.109 0.000 1.087 123 M CA -0.790 54.607 55.300 0.161 0.000 0.937 123 M CB 2.427 35.129 32.600 0.170 0.000 1.668 123 M HN 0.728 nan 8.290 nan 0.000 0.438 124 T N -0.241 114.365 114.554 0.086 0.000 2.893 124 T HA 0.905 5.250 4.350 -0.008 0.000 0.291 124 T C -0.998 173.719 174.700 0.028 0.000 1.028 124 T CA -0.903 61.225 62.100 0.046 0.000 0.995 124 T CB 2.063 70.946 68.868 0.026 0.000 1.051 124 T HN 0.774 nan 8.240 nan 0.000 0.470 125 A N 2.834 125.660 122.820 0.010 0.000 2.499 125 A HA 0.690 5.005 4.320 -0.008 0.000 0.280 125 A C 0.183 177.761 177.584 -0.010 0.000 1.135 125 A CA -0.545 51.489 52.037 -0.005 0.000 0.744 125 A CB 0.125 19.116 19.000 -0.014 0.000 1.213 125 A HN 0.955 nan 8.150 nan 0.000 0.434 126 D N 1.227 121.619 120.400 -0.014 0.000 3.845 126 D HA -0.238 4.397 4.640 -0.008 0.000 0.144 126 D C 0.692 176.986 176.300 -0.010 0.000 0.889 126 D CA 2.070 56.062 54.000 -0.015 0.000 1.096 126 D CB -0.518 40.272 40.800 -0.016 0.000 0.515 126 D HN 0.765 nan 8.370 nan 0.000 0.525 127 D N 1.154 121.549 120.400 -0.009 0.000 2.349 127 D HA 0.022 4.657 4.640 -0.008 0.000 0.215 127 D C 0.750 177.049 176.300 -0.001 0.000 1.016 127 D CA 0.194 54.191 54.000 -0.005 0.000 0.870 127 D CB 0.033 40.830 40.800 -0.006 0.000 0.917 127 D HN 0.168 nan 8.370 nan 0.000 0.524 128 V N 1.429 121.342 119.914 -0.001 0.000 2.530 128 V HA 0.186 4.301 4.120 -0.008 0.000 0.282 128 V C 0.231 176.335 176.094 0.017 0.000 1.048 128 V CA -0.621 61.682 62.300 0.004 0.000 0.997 128 V CB 1.827 33.648 31.823 -0.004 0.000 0.987 128 V HN -0.044 nan 8.190 nan 0.000 0.477 129 V N 4.729 124.658 119.914 0.025 0.000 2.378 129 V HA 0.304 4.419 4.120 -0.008 0.000 0.288 129 V C -0.102 176.024 176.094 0.054 0.000 1.016 129 V CA -0.509 61.814 62.300 0.039 0.000 0.840 129 V CB 1.565 33.408 31.823 0.033 0.000 0.994 129 V HN 1.022 nan 8.190 nan 0.000 0.431 130 C N 5.034 124.381 119.300 0.078 0.000 2.295 130 C HA 0.755 5.210 4.460 -0.008 0.000 0.331 130 C C 0.538 175.588 174.990 0.099 0.000 1.280 130 C CA 0.067 59.149 59.018 0.108 0.000 1.746 130 C CB 0.143 27.986 27.740 0.172 0.000 2.328 130 C HN 0.932 nan 8.230 nan 0.000 0.521 131 T N 6.524 121.123 114.554 0.076 0.000 2.786 131 T HA 0.520 4.865 4.350 -0.008 0.000 0.283 131 T C -0.491 174.225 174.700 0.027 0.000 0.992 131 T CA -0.353 61.782 62.100 0.059 0.000 0.954 131 T CB 0.688 69.582 68.868 0.043 0.000 0.934 131 T HN 0.743 nan 8.240 nan 0.000 0.440 132 R N 1.863 122.379 120.500 0.028 0.000 2.561 132 R HA 0.697 5.032 4.340 -0.008 0.000 0.297 132 R C -1.227 175.031 176.300 -0.069 0.000 0.969 132 R CA -0.789 55.261 56.100 -0.082 0.000 0.879 132 R CB 2.066 32.314 30.300 -0.088 0.000 1.178 132 R HN 0.368 nan 8.270 nan 0.000 0.445 133 V N 3.896 123.678 119.914 -0.221 0.000 2.459 133 V HA 0.484 4.599 4.120 -0.008 0.000 0.295 133 V C -1.023 174.934 176.094 -0.229 0.000 1.029 133 V CA -0.837 61.412 62.300 -0.086 0.000 0.874 133 V CB 1.132 32.937 31.823 -0.029 0.000 0.985 133 V HN 0.583 nan 8.190 nan 0.000 0.438 134 Y N 2.929 123.256 120.300 0.045 0.000 2.536 134 Y HA 0.797 5.342 4.550 -0.007 0.000 0.347 134 Y C 0.079 176.186 175.900 0.347 0.000 1.000 134 Y CA -1.204 56.995 58.100 0.166 0.000 1.051 134 Y CB 2.122 40.687 38.460 0.175 0.000 1.259 134 Y HN 0.544 nan 8.280 nan 0.000 0.468 135 V N -0.964 119.274 119.914 0.539 0.000 3.001 135 V HA 0.682 4.797 4.120 -0.008 0.000 0.314 135 V C -0.387 175.855 176.094 0.245 0.000 1.099 135 V CA -1.623 60.927 62.300 0.415 0.000 0.989 135 V CB 1.930 33.863 31.823 0.182 0.000 1.040 135 V HN 0.757 nan 8.190 nan 0.000 0.434 136 R N 1.790 122.188 120.500 -0.170 0.000 2.594 136 R HA 0.388 4.723 4.340 -0.008 0.000 0.272 136 R C 0.114 176.285 176.300 -0.215 0.000 1.074 136 R CA -0.079 55.711 56.100 -0.518 0.000 1.105 136 R CB 0.816 30.714 30.300 -0.669 0.000 1.008 136 R HN 1.011 nan 8.270 nan 0.000 0.472 137 E N 0.000 120.081 120.200 -0.199 0.000 2.725 137 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 137 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 137 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440