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 1vk9_1_A DATA FIRST_RESID -10 DATA SEQUENCE GSDKIHHHHH HVEKNLLRSA LKIFEKKDLS LLAYSGRSIF ESKDSGLKPV DATA SEQUENCE VELFKRFDNL EGSLVIDKXV GKAAASFLLK XKPDHIHAKV ISKPALKLXN DATA SEQUENCE EYGQSFSYDE KIPFVLGKDG KSXCPFEKLV LEXDDPEEII RIVLSKF 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 -10 G HA2 0.000 nan 3.960 nan 0.000 0.244 -10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -10 G C 0.000 174.880 174.900 -0.033 0.000 0.946 -10 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 -9 S N 0.291 115.965 115.700 -0.043 0.000 2.531 -9 S HA 0.257 4.727 4.470 -0.000 0.000 0.279 -9 S C 0.777 175.330 174.600 -0.078 0.000 1.305 -9 S CA -0.260 57.909 58.200 -0.052 0.000 1.058 -9 S CB 0.699 63.865 63.200 -0.056 0.000 0.899 -9 S HN 0.441 nan 8.310 nan 0.000 0.493 -8 D N 3.855 124.224 120.400 -0.052 0.000 2.378 -8 D HA 0.047 4.686 4.640 -0.000 0.000 0.227 -8 D C 1.187 177.409 176.300 -0.130 0.000 1.012 -8 D CA 0.812 54.791 54.000 -0.035 0.000 0.905 -8 D CB 0.193 41.008 40.800 0.025 0.000 0.895 -8 D HN 0.572 nan 8.370 nan 0.000 0.532 -7 K N -0.323 119.975 120.400 -0.169 0.000 2.379 -7 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 -7 K C 0.395 176.757 176.600 -0.397 0.000 1.031 -7 K CA 0.163 56.322 56.287 -0.213 0.000 1.037 -7 K CB 0.925 33.374 32.500 -0.084 0.000 0.824 -7 K HN 0.071 nan 8.250 nan 0.000 0.516 -6 I N 2.374 122.705 120.570 -0.398 0.000 2.328 -6 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 -6 I C -0.719 175.206 176.117 -0.319 0.000 1.012 -6 I CA -0.680 60.457 61.300 -0.271 0.000 1.195 -6 I CB 0.895 38.846 38.000 -0.082 0.000 1.350 -6 I HN 0.079 nan 8.210 nan 0.000 0.464 -5 H N 5.404 124.522 119.070 0.079 0.000 2.539 -5 H HA 0.383 4.938 4.556 -0.000 0.000 0.332 -5 H C -0.409 174.939 175.328 0.032 0.000 1.031 -5 H CA -0.593 55.452 56.048 -0.004 0.000 1.206 -5 H CB 0.863 30.588 29.762 -0.060 0.000 1.446 -5 H HN 0.535 nan 8.280 nan 0.000 0.496 -4 H N 2.746 121.764 119.070 -0.087 0.000 2.732 -4 H HA 0.119 4.675 4.556 -0.000 0.000 0.351 -4 H C 0.046 175.088 175.328 -0.477 0.000 1.090 -4 H CA -0.052 55.870 56.048 -0.209 0.000 1.431 -4 H CB 1.101 30.786 29.762 -0.127 0.000 1.447 -4 H HN 0.546 nan 8.280 nan 0.000 0.582 -3 H N 3.106 121.999 119.070 -0.295 0.000 2.792 -3 H HA 0.153 4.709 4.556 -0.000 0.000 0.298 -3 H C -0.418 174.510 175.328 -0.666 0.000 1.042 -3 H CA -0.523 55.282 56.048 -0.405 0.000 1.300 -3 H CB 0.564 30.259 29.762 -0.112 0.000 1.431 -3 H HN 0.616 nan 8.280 nan 0.000 0.496 -2 H N 3.563 122.402 119.070 -0.385 0.000 2.718 -2 H HA 0.162 4.718 4.556 -0.000 0.000 0.295 -2 H C 0.366 175.534 175.328 -0.266 0.000 1.051 -2 H CA -0.340 55.588 56.048 -0.200 0.000 1.260 -2 H CB 1.001 30.729 29.762 -0.057 0.000 1.403 -2 H HN 0.747 nan 8.280 nan 0.000 0.488 -1 H N 0.814 120.023 119.070 0.232 0.000 3.241 -1 H HA 0.090 4.646 4.556 -0.000 0.000 0.260 -1 H C 0.056 175.528 175.328 0.241 0.000 1.084 -1 H CA 0.052 56.217 56.048 0.194 0.000 1.203 -1 H CB 1.244 31.075 29.762 0.115 0.000 1.524 -1 H HN 0.498 nan 8.280 nan 0.000 0.521 0 H N 0.217 119.411 119.070 0.207 0.000 2.622 0 H HA 0.421 4.977 4.556 -0.001 0.000 0.363 0 H C -0.818 174.569 175.328 0.098 0.000 1.151 0 H CA -0.806 55.325 56.048 0.138 0.000 1.184 0 H CB 2.361 32.179 29.762 0.094 0.000 1.643 0 H HN -0.088 nan 8.280 nan 0.000 0.531 1 V N 2.273 122.183 119.914 -0.007 0.000 2.547 1 V HA 0.239 4.359 4.120 -0.000 0.000 0.299 1 V C -0.210 175.757 176.094 -0.212 0.000 1.040 1 V CA -0.501 61.741 62.300 -0.097 0.000 0.913 1 V CB 1.759 33.489 31.823 -0.156 0.000 0.992 1 V HN 0.797 nan 8.190 nan 0.000 0.449 2 E N 3.147 123.278 120.200 -0.115 0.000 2.324 2 E HA 0.083 4.432 4.350 -0.000 0.000 0.271 2 E C 1.069 177.585 176.600 -0.141 0.000 1.028 2 E CA 0.242 56.573 56.400 -0.116 0.000 0.890 2 E CB 1.556 31.227 29.700 -0.049 0.000 1.004 2 E HN 0.681 nan 8.360 nan 0.000 0.431 3 K N 2.299 122.601 120.400 -0.163 0.000 2.280 3 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 3 K C 1.626 178.153 176.600 -0.123 0.000 1.047 3 K CA 1.376 57.562 56.287 -0.168 0.000 0.942 3 K CB -0.402 32.005 32.500 -0.155 0.000 0.739 3 K HN 0.699 nan 8.250 nan 0.000 0.457 4 N N -0.294 118.356 118.700 -0.082 0.000 2.422 4 N HA -0.013 4.726 4.740 -0.000 0.000 0.181 4 N C 1.530 177.019 175.510 -0.035 0.000 1.080 4 N CA 0.582 53.599 53.050 -0.056 0.000 0.893 4 N CB -0.135 38.332 38.487 -0.033 0.000 0.973 4 N HN 0.179 nan 8.380 nan 0.000 0.456 5 L N 0.333 121.548 121.223 -0.014 0.000 2.095 5 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 5 L C 2.241 179.077 176.870 -0.056 0.000 1.080 5 L CA 0.558 55.441 54.840 0.073 0.000 0.759 5 L CB -0.717 41.425 42.059 0.139 0.000 0.914 5 L HN 0.106 nan 8.230 nan 0.000 0.439 6 L N -0.383 120.776 121.223 -0.107 0.000 1.989 6 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 6 L C 2.685 179.430 176.870 -0.209 0.000 1.071 6 L CA 1.765 56.498 54.840 -0.179 0.000 0.749 6 L CB -0.650 41.267 42.059 -0.237 0.000 0.890 6 L HN 0.188 nan 8.230 nan 0.000 0.431 7 R N -1.090 119.309 120.500 -0.169 0.000 2.113 7 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 7 R C 2.326 178.534 176.300 -0.153 0.000 1.142 7 R CA 1.950 57.963 56.100 -0.144 0.000 0.953 7 R CB -0.351 29.888 30.300 -0.103 0.000 0.860 7 R HN 0.440 nan 8.270 nan 0.000 0.438 8 S N -0.255 115.342 115.700 -0.172 0.000 2.368 8 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 8 S C 1.852 176.202 174.600 -0.416 0.000 1.029 8 S CA 1.102 59.174 58.200 -0.214 0.000 0.988 8 S CB -0.049 63.080 63.200 -0.118 0.000 0.838 8 S HN 0.539 nan 8.310 nan 0.000 0.462 9 A N 1.096 123.524 122.820 -0.653 0.000 1.969 9 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 9 A C 2.059 179.498 177.584 -0.242 0.000 1.169 9 A CA 0.933 52.547 52.037 -0.706 0.000 0.635 9 A CB -0.565 18.045 19.000 -0.650 0.000 0.810 9 A HN 0.449 nan 8.150 nan 0.000 0.445 10 L N -0.628 120.485 121.223 -0.183 0.000 2.056 10 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 10 L C 2.546 179.424 176.870 0.013 0.000 1.078 10 L CA 1.318 56.121 54.840 -0.062 0.000 0.749 10 L CB -0.406 41.584 42.059 -0.116 0.000 0.901 10 L HN 0.287 nan 8.230 nan 0.000 0.433 11 K N 0.201 120.574 120.400 -0.045 0.000 2.113 11 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 11 K C 2.040 178.643 176.600 0.005 0.000 1.047 11 K CA 1.525 57.801 56.287 -0.019 0.000 0.928 11 K CB -0.259 32.217 32.500 -0.040 0.000 0.716 11 K HN 0.342 nan 8.250 nan 0.000 0.446 12 I N -0.305 120.260 120.570 -0.008 0.000 2.193 12 I HA -0.241 3.928 4.170 -0.000 0.000 0.240 12 I C 2.237 178.399 176.117 0.074 0.000 1.084 12 I CA 0.769 62.083 61.300 0.023 0.000 1.365 12 I CB -0.272 37.734 38.000 0.012 0.000 1.064 12 I HN -0.011 nan 8.210 nan 0.000 0.410 13 F N 1.928 121.857 119.950 -0.036 0.000 2.091 13 F HA -0.296 4.230 4.527 -0.000 0.000 0.299 13 F C 2.465 178.268 175.800 0.005 0.000 1.103 13 F CA 1.997 59.996 58.000 -0.001 0.000 1.228 13 F CB -0.133 38.876 39.000 0.015 0.000 0.984 13 F HN 0.068 nan 8.300 nan 0.000 0.477 14 E N -0.360 119.948 120.200 0.180 0.000 2.046 14 E HA -0.216 4.133 4.350 -0.000 0.000 0.190 14 E C 2.171 178.775 176.600 0.006 0.000 0.982 14 E CA 0.904 57.361 56.400 0.095 0.000 0.800 14 E CB -0.277 29.486 29.700 0.106 0.000 0.756 14 E HN 0.269 nan 8.360 nan 0.000 0.449 15 K N 1.001 121.404 120.400 0.005 0.000 2.280 15 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 15 K C 1.034 177.612 176.600 -0.038 0.000 1.047 15 K CA 1.015 57.294 56.287 -0.013 0.000 0.942 15 K CB 0.174 32.671 32.500 -0.004 0.000 0.739 15 K HN -0.068 nan 8.250 nan 0.000 0.457 16 K N 0.404 120.762 120.400 -0.071 0.000 2.438 16 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 16 K C -0.609 175.901 176.600 -0.150 0.000 1.033 16 K CA -0.125 56.105 56.287 -0.095 0.000 1.089 16 K CB 0.664 33.112 32.500 -0.086 0.000 0.857 16 K HN 0.012 nan 8.250 nan 0.000 0.522 17 D N 2.225 122.524 120.400 -0.169 0.000 2.755 17 D HA -0.205 4.435 4.640 -0.000 0.000 0.227 17 D C -0.622 175.486 176.300 -0.320 0.000 1.211 17 D CA 0.790 54.664 54.000 -0.210 0.000 0.663 17 D CB -0.739 39.992 40.800 -0.114 0.000 0.983 17 D HN 0.276 nan 8.370 nan 0.000 0.407 18 L N 0.180 121.043 121.223 -0.600 0.000 2.439 18 L HA 0.229 4.569 4.340 -0.000 0.000 0.261 18 L C 1.899 178.354 176.870 -0.692 0.000 1.153 18 L CA 0.129 54.583 54.840 -0.643 0.000 0.808 18 L CB 1.252 42.890 42.059 -0.701 0.000 1.126 18 L HN 0.161 nan 8.230 nan 0.000 0.460 19 S N 0.860 116.424 115.700 -0.226 0.000 2.520 19 S HA 0.266 4.735 4.470 -0.000 0.000 0.219 19 S C -0.192 174.603 174.600 0.325 0.000 1.028 19 S CA -0.254 57.977 58.200 0.051 0.000 0.921 19 S CB 0.510 63.739 63.200 0.048 0.000 0.844 19 S HN 0.342 nan 8.310 nan 0.000 0.495 20 L N 0.845 122.282 121.223 0.356 0.000 2.505 20 L HA 0.812 5.152 4.340 -0.000 0.000 0.259 20 L C -2.084 175.078 176.870 0.486 0.000 0.952 20 L CA -0.770 54.341 54.840 0.452 0.000 0.840 20 L CB 2.167 44.432 42.059 0.343 0.000 1.358 20 L HN 0.311 nan 8.230 nan 0.000 0.409 21 L N 3.958 125.467 121.223 0.476 0.000 2.482 21 L HA 0.971 5.310 4.340 -0.000 0.000 0.263 21 L C -1.433 175.632 176.870 0.325 0.000 0.957 21 L CA -0.051 55.039 54.840 0.416 0.000 0.836 21 L CB 2.051 44.387 42.059 0.462 0.000 1.324 21 L HN 0.811 nan 8.230 nan 0.000 0.406 22 A N 3.937 126.958 122.820 0.334 0.000 2.318 22 A HA 0.728 5.047 4.320 -0.000 0.000 0.324 22 A C -1.948 175.770 177.584 0.223 0.000 1.170 22 A CA -0.372 51.792 52.037 0.212 0.000 0.810 22 A CB 0.780 19.848 19.000 0.112 0.000 1.198 22 A HN 0.771 nan 8.150 nan 0.000 0.484 23 Y N 1.934 122.251 120.300 0.027 0.000 2.406 23 Y HA 0.453 5.003 4.550 -0.000 0.000 0.340 23 Y C 0.741 176.626 175.900 -0.024 0.000 0.975 23 Y CA -0.007 58.102 58.100 0.015 0.000 1.056 23 Y CB 2.448 40.929 38.460 0.036 0.000 1.210 23 Y HN 0.690 nan 8.280 nan 0.000 0.448 24 S N 1.730 117.113 115.700 -0.529 0.000 2.666 24 S HA 0.511 4.981 4.470 -0.000 0.000 0.239 24 S C 0.900 175.217 174.600 -0.472 0.000 1.031 24 S CA 0.297 58.275 58.200 -0.370 0.000 1.015 24 S CB 0.734 63.778 63.200 -0.260 0.000 0.981 24 S HN 1.577 nan 8.310 nan 0.000 0.547 25 G N 2.001 110.197 108.800 -1.007 0.000 2.905 25 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.196 25 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.196 25 G C 0.021 174.522 174.900 -0.665 0.000 1.044 25 G CA -0.210 44.540 45.100 -0.584 0.000 0.778 25 G HN 0.825 nan 8.290 nan 0.000 0.474 26 R N 0.423 120.516 120.500 -0.677 0.000 2.892 26 R HA 0.768 5.108 4.340 -0.000 0.000 0.265 26 R C -0.259 175.805 176.300 -0.394 0.000 1.025 26 R CA 0.151 56.015 56.100 -0.393 0.000 0.982 26 R CB 1.458 31.669 30.300 -0.148 0.000 1.185 26 R HN 0.498 nan 8.270 nan 0.000 0.484 27 S N 1.414 117.121 115.700 0.013 0.000 2.481 27 S HA 0.156 4.625 4.470 -0.000 0.000 0.276 27 S C 1.128 175.778 174.600 0.084 0.000 1.247 27 S CA -0.794 57.507 58.200 0.168 0.000 1.053 27 S CB 0.030 63.362 63.200 0.221 0.000 0.925 27 S HN 0.640 nan 8.310 nan 0.000 0.491 28 I N 2.037 122.670 120.570 0.106 0.000 4.035 28 I HA 0.568 4.737 4.170 -0.000 0.000 0.321 28 I C -0.268 176.060 176.117 0.352 0.000 1.289 28 I CA -0.367 61.020 61.300 0.145 0.000 1.236 28 I CB 0.280 38.272 38.000 -0.013 0.000 1.076 28 I HN 0.536 nan 8.210 nan 0.000 0.418 29 F N 1.889 121.940 119.950 0.169 0.000 2.604 29 F HA 0.566 5.093 4.527 -0.000 0.000 0.316 29 F C -1.405 174.483 175.800 0.146 0.000 1.136 29 F CA -0.377 57.740 58.000 0.195 0.000 0.989 29 F CB 1.878 41.045 39.000 0.279 0.000 1.258 29 F HN -0.058 nan 8.300 nan 0.000 0.451 30 E N 3.565 123.459 120.200 -0.510 0.000 2.256 30 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 30 E C -1.554 174.730 176.600 -0.527 0.000 0.877 30 E CA -0.885 55.342 56.400 -0.288 0.000 0.757 30 E CB 2.346 31.957 29.700 -0.148 0.000 1.183 30 E HN 0.474 nan 8.360 nan 0.000 0.418 31 S N 1.239 116.816 115.700 -0.206 0.000 2.564 31 S HA 0.337 4.807 4.470 -0.000 0.000 0.274 31 S C -0.598 173.970 174.600 -0.053 0.000 1.124 31 S CA -0.691 57.431 58.200 -0.130 0.000 0.869 31 S CB 0.905 64.124 63.200 0.032 0.000 1.105 31 S HN 0.600 nan 8.310 nan 0.000 0.472 32 K N 1.236 121.602 120.400 -0.058 0.000 2.483 32 K HA 0.249 4.568 4.320 -0.000 0.000 0.206 32 K C -0.853 175.736 176.600 -0.018 0.000 1.086 32 K CA -0.446 55.808 56.287 -0.054 0.000 1.052 32 K CB -0.029 32.420 32.500 -0.086 0.000 0.904 32 K HN 0.459 nan 8.250 nan 0.000 0.557 33 D N 1.905 122.308 120.400 0.004 0.000 2.352 33 D HA 0.033 4.673 4.640 -0.000 0.000 0.238 33 D C -0.299 176.020 176.300 0.032 0.000 1.286 33 D CA 0.093 54.105 54.000 0.021 0.000 0.923 33 D CB 0.880 41.699 40.800 0.031 0.000 1.146 33 D HN -0.036 nan 8.370 nan 0.000 0.471 34 S N -1.682 114.042 115.700 0.041 0.000 2.638 34 S HA 0.620 5.090 4.470 -0.000 0.000 0.298 34 S C 0.471 175.105 174.600 0.058 0.000 1.111 34 S CA 0.218 58.447 58.200 0.050 0.000 1.027 34 S CB 1.325 64.556 63.200 0.053 0.000 1.064 34 S HN 0.736 nan 8.310 nan 0.000 0.525 35 G N 1.313 110.147 108.800 0.056 0.000 2.539 35 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 35 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 35 G C 0.359 175.240 174.900 -0.032 0.000 1.233 35 G CA 0.249 45.379 45.100 0.050 0.000 0.936 35 G HN 0.673 nan 8.290 nan 0.000 0.571 36 L N 0.801 121.959 121.223 -0.108 0.000 2.509 36 L HA 0.092 4.432 4.340 -0.000 0.000 0.222 36 L C 3.059 179.655 176.870 -0.456 0.000 1.123 36 L CA 1.225 55.879 54.840 -0.309 0.000 0.856 36 L CB -0.469 41.294 42.059 -0.494 0.000 0.985 36 L HN 0.538 nan 8.230 nan 0.000 0.456 37 K N 1.036 121.266 120.400 -0.283 0.000 2.052 37 K HA -0.172 4.147 4.320 -0.000 0.000 0.215 37 K C -0.419 176.015 176.600 -0.277 0.000 1.053 37 K CA 2.120 58.208 56.287 -0.331 0.000 0.934 37 K CB -1.474 31.027 32.500 0.002 0.000 0.717 37 K HN 0.353 nan 8.250 nan 0.000 0.450 38 P HA -0.085 nan 4.420 nan 0.000 0.215 38 P C 1.632 178.844 177.300 -0.148 0.000 1.157 38 P CA 1.385 64.494 63.100 0.016 0.000 0.863 38 P CB -0.305 31.471 31.700 0.126 0.000 0.787 39 V N 0.402 120.159 119.914 -0.262 0.000 2.332 39 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 39 V C 2.874 178.628 176.094 -0.567 0.000 1.055 39 V CA 1.831 63.904 62.300 -0.379 0.000 1.038 39 V CB -1.277 30.309 31.823 -0.395 0.000 0.651 39 V HN -0.064 nan 8.190 nan 0.000 0.450 40 V N -0.317 119.143 119.914 -0.757 0.000 2.295 40 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 40 V C 2.411 178.299 176.094 -0.345 0.000 1.049 40 V CA 2.115 63.978 62.300 -0.728 0.000 1.024 40 V CB -0.683 30.577 31.823 -0.937 0.000 0.648 40 V HN 0.600 nan 8.190 nan 0.000 0.447 41 E N -0.170 119.864 120.200 -0.278 0.000 2.049 41 E HA -0.302 4.048 4.350 -0.000 0.000 0.198 41 E C 2.170 178.621 176.600 -0.249 0.000 1.007 41 E CA 1.787 58.114 56.400 -0.122 0.000 0.809 41 E CB -0.349 29.412 29.700 0.101 0.000 0.749 41 E HN 0.409 nan 8.360 nan 0.000 0.450 42 L N 0.555 121.438 121.223 -0.567 0.000 2.013 42 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 42 L C 2.142 178.867 176.870 -0.242 0.000 1.073 42 L CA 1.682 56.058 54.840 -0.772 0.000 0.753 42 L CB -0.687 40.847 42.059 -0.875 0.000 0.890 42 L HN 0.094 nan 8.230 nan 0.000 0.432 43 F N 0.353 120.137 119.950 -0.276 0.000 2.126 43 F HA -0.236 4.291 4.527 -0.001 0.000 0.299 43 F C 2.276 178.022 175.800 -0.090 0.000 1.096 43 F CA 1.730 59.667 58.000 -0.105 0.000 1.255 43 F CB -0.190 38.785 39.000 -0.040 0.000 0.997 43 F HN 0.042 nan 8.300 nan 0.000 0.479 44 K N -0.116 120.287 120.400 0.005 0.000 2.288 44 K HA -0.088 4.231 4.320 -0.000 0.000 0.201 44 K C 2.186 178.679 176.600 -0.180 0.000 1.048 44 K CA 0.758 57.013 56.287 -0.053 0.000 0.956 44 K CB -0.262 32.225 32.500 -0.022 0.000 0.746 44 K HN 0.333 nan 8.250 nan 0.000 0.461 45 R N -0.838 119.495 120.500 -0.278 0.000 2.156 45 R HA 0.100 4.439 4.340 -0.000 0.000 0.207 45 R C -0.199 175.662 176.300 -0.731 0.000 1.040 45 R CA 0.471 56.263 56.100 -0.512 0.000 1.013 45 R CB 0.481 30.393 30.300 -0.647 0.000 0.931 45 R HN -0.078 nan 8.270 nan 0.000 0.465 46 F N -1.143 118.711 119.950 -0.160 0.000 2.556 46 F HA 0.160 4.687 4.527 -0.000 0.000 0.314 46 F C 0.617 176.285 175.800 -0.220 0.000 1.106 46 F CA -1.233 56.678 58.000 -0.149 0.000 0.911 46 F CB 1.860 40.789 39.000 -0.117 0.000 1.190 46 F HN -0.144 nan 8.300 nan 0.000 0.448 47 D N 1.438 121.848 120.400 0.018 0.000 2.144 47 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 47 D C 0.072 176.321 176.300 -0.085 0.000 0.978 47 D CA 1.630 55.575 54.000 -0.091 0.000 0.833 47 D CB 0.212 40.976 40.800 -0.060 0.000 0.961 47 D HN 0.696 nan 8.370 nan 0.000 0.470 48 N N -1.981 116.707 118.700 -0.020 0.000 2.825 48 N HA 0.253 4.992 4.740 -0.000 0.000 0.253 48 N C -1.298 174.166 175.510 -0.078 0.000 1.426 48 N CA -0.825 52.199 53.050 -0.043 0.000 0.851 48 N CB 0.872 39.333 38.487 -0.045 0.000 1.470 48 N HN -0.043 nan 8.380 nan 0.000 0.517 49 L N -0.339 120.826 121.223 -0.098 0.000 3.288 49 L HA 0.348 4.688 4.340 -0.000 0.000 0.293 49 L C -0.396 176.385 176.870 -0.148 0.000 1.294 49 L CA -0.377 54.366 54.840 -0.161 0.000 1.006 49 L CB 0.080 42.060 42.059 -0.132 0.000 1.407 49 L HN 0.552 nan 8.230 nan 0.000 0.592 50 E N 0.580 120.689 120.200 -0.152 0.000 2.414 50 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 50 E C 1.124 177.529 176.600 -0.325 0.000 1.000 50 E CA 0.833 57.069 56.400 -0.275 0.000 0.914 50 E CB 0.671 30.228 29.700 -0.238 0.000 0.948 50 E HN 0.411 nan 8.360 nan 0.000 0.444 51 G N 2.384 110.934 108.800 -0.416 0.000 2.176 51 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 51 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 51 G C 0.271 175.083 174.900 -0.147 0.000 0.979 51 G CA 0.218 45.169 45.100 -0.248 0.000 0.641 51 G HN 0.466 nan 8.290 nan 0.000 0.530 52 S N -0.629 114.992 115.700 -0.131 0.000 2.638 52 S HA 0.848 5.318 4.470 -0.000 0.000 0.302 52 S C -0.260 174.345 174.600 0.009 0.000 1.096 52 S CA -0.270 57.885 58.200 -0.076 0.000 0.953 52 S CB 1.813 64.933 63.200 -0.134 0.000 1.107 52 S HN 1.295 nan 8.310 nan 0.000 0.503 53 L N -0.404 120.867 121.223 0.081 0.000 2.333 53 L HA 0.958 5.298 4.340 -0.000 0.000 0.269 53 L C -1.028 175.921 176.870 0.132 0.000 1.010 53 L CA -0.820 54.101 54.840 0.135 0.000 0.818 53 L CB 1.161 43.323 42.059 0.173 0.000 1.306 53 L HN 0.322 nan 8.230 nan 0.000 0.430 54 V N 3.089 123.078 119.914 0.125 0.000 2.495 54 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 54 V C 0.006 176.152 176.094 0.087 0.000 1.031 54 V CA -0.295 62.069 62.300 0.106 0.000 0.871 54 V CB 1.622 33.490 31.823 0.075 0.000 0.988 54 V HN 0.667 nan 8.190 nan 0.000 0.432 55 I N 3.875 124.468 120.570 0.038 0.000 2.377 55 I HA 0.555 4.725 4.170 -0.000 0.000 0.293 55 I C -0.844 175.195 176.117 -0.131 0.000 0.987 55 I CA -0.238 60.973 61.300 -0.149 0.000 1.185 55 I CB 1.866 39.575 38.000 -0.485 0.000 1.341 55 I HN 0.531 nan 8.210 nan 0.000 0.455 56 D N 5.602 125.915 120.400 -0.143 0.000 2.879 56 D HA 0.305 4.945 4.640 -0.000 0.000 0.236 56 D C -0.637 175.682 176.300 0.032 0.000 1.171 56 D CA -0.578 53.438 54.000 0.027 0.000 0.868 56 D CB 2.441 43.260 40.800 0.031 0.000 1.598 56 D HN 0.325 nan 8.370 nan 0.000 0.497 60 G N 2.048 110.839 108.800 -0.016 0.000 2.613 60 G HA2 0.507 4.467 3.960 -0.000 0.000 0.303 60 G HA3 0.507 4.467 3.960 -0.000 0.000 0.303 60 G C 0.513 175.401 174.900 -0.019 0.000 1.312 60 G CA -0.325 44.775 45.100 -0.001 0.000 1.036 60 G HN 0.634 nan 8.290 nan 0.000 0.513 61 K N -0.787 119.609 120.400 -0.007 0.000 2.063 61 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 61 K C 2.728 179.315 176.600 -0.021 0.000 1.048 61 K CA 1.571 57.841 56.287 -0.028 0.000 0.928 61 K CB -0.294 32.199 32.500 -0.012 0.000 0.713 61 K HN 0.442 nan 8.250 nan 0.000 0.442 62 A N 1.058 123.895 122.820 0.028 0.000 1.851 62 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 62 A C 2.327 179.981 177.584 0.117 0.000 1.195 62 A CA 2.186 54.263 52.037 0.066 0.000 0.622 62 A CB -0.958 18.106 19.000 0.106 0.000 0.831 62 A HN 0.448 nan 8.150 nan 0.000 0.444 63 A N -0.366 122.498 122.820 0.074 0.000 1.902 63 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 63 A C 2.516 180.127 177.584 0.045 0.000 1.181 63 A CA 2.166 54.246 52.037 0.072 0.000 0.623 63 A CB -1.080 17.918 19.000 -0.002 0.000 0.818 63 A HN 1.162 nan 8.150 nan 0.000 0.443 64 A N -0.363 122.438 122.820 -0.031 0.000 1.917 64 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 64 A C 2.458 179.975 177.584 -0.111 0.000 1.182 64 A CA 2.271 54.252 52.037 -0.093 0.000 0.633 64 A CB -0.957 17.956 19.000 -0.145 0.000 0.819 64 A HN 0.468 nan 8.150 nan 0.000 0.448 65 S N -0.849 114.768 115.700 -0.139 0.000 2.356 65 S HA -0.120 4.349 4.470 -0.000 0.000 0.223 65 S C 1.634 176.085 174.600 -0.248 0.000 1.032 65 S CA 1.591 59.638 58.200 -0.254 0.000 1.005 65 S CB -0.568 62.430 63.200 -0.336 0.000 0.867 65 S HN 0.534 nan 8.310 nan 0.000 0.449 66 F N 1.694 121.538 119.950 -0.177 0.000 2.069 66 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 66 F C 2.129 177.943 175.800 0.024 0.000 1.113 66 F CA 1.032 58.941 58.000 -0.151 0.000 1.214 66 F CB -0.665 38.199 39.000 -0.228 0.000 0.978 66 F HN 0.111 nan 8.300 nan 0.000 0.474 67 L N -0.635 120.686 121.223 0.163 0.000 2.046 67 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 67 L C 2.434 179.332 176.870 0.048 0.000 1.077 67 L CA 1.023 55.919 54.840 0.095 0.000 0.747 67 L CB -0.765 41.317 42.059 0.039 0.000 0.896 67 L HN 0.199 nan 8.230 nan 0.000 0.432 68 L N -0.219 120.989 121.223 -0.025 0.000 2.042 68 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 68 L C 1.735 178.591 176.870 -0.024 0.000 1.076 68 L CA 0.815 55.614 54.840 -0.069 0.000 0.749 68 L CB -0.346 41.573 42.059 -0.234 0.000 0.893 68 L HN 0.188 nan 8.230 nan 0.000 0.432 72 P HA 0.132 nan 4.420 nan 0.000 0.274 72 P C -0.142 177.201 177.300 0.071 0.000 1.237 72 P CA -0.035 63.081 63.100 0.026 0.000 0.793 72 P CB 0.956 32.681 31.700 0.042 0.000 0.977 73 D N -0.937 119.503 120.400 0.068 0.000 2.117 73 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 73 D C 0.577 177.028 176.300 0.251 0.000 0.982 73 D CA 1.926 56.009 54.000 0.138 0.000 0.828 73 D CB -0.341 40.518 40.800 0.098 0.000 0.967 73 D HN 0.595 nan 8.370 nan 0.000 0.464 74 H N -1.665 117.473 119.070 0.114 0.000 2.974 74 H HA 0.501 5.057 4.556 -0.000 0.000 0.366 74 H C -1.503 173.913 175.328 0.147 0.000 1.155 74 H CA -0.666 55.473 56.048 0.151 0.000 1.186 74 H CB 1.199 31.037 29.762 0.126 0.000 1.799 74 H HN -0.236 nan 8.280 nan 0.000 0.541 75 I N 3.730 124.193 120.570 -0.179 0.000 2.406 75 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 75 I C -0.765 175.326 176.117 -0.043 0.000 0.999 75 I CA -0.657 60.626 61.300 -0.028 0.000 1.124 75 I CB 1.380 39.379 38.000 -0.002 0.000 1.289 75 I HN 0.613 nan 8.210 nan 0.000 0.441 76 H N 5.854 124.954 119.070 0.050 0.000 2.541 76 H HA 0.721 5.276 4.556 -0.000 0.000 0.316 76 H C -0.802 174.539 175.328 0.020 0.000 1.043 76 H CA -0.499 55.604 56.048 0.091 0.000 1.232 76 H CB 1.271 31.094 29.762 0.101 0.000 1.406 76 H HN 0.685 nan 8.280 nan 0.000 0.469 77 A N 5.299 127.913 122.820 -0.343 0.000 2.288 77 A HA 0.256 4.575 4.320 -0.000 0.000 0.320 77 A C 1.198 178.565 177.584 -0.361 0.000 1.217 77 A CA -0.745 51.145 52.037 -0.244 0.000 0.840 77 A CB 0.732 19.693 19.000 -0.065 0.000 1.179 77 A HN 0.959 nan 8.150 nan 0.000 0.504 78 K N 1.821 122.085 120.400 -0.227 0.000 2.057 78 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 78 K C -0.093 176.502 176.600 -0.008 0.000 1.050 78 K CA 1.523 57.752 56.287 -0.096 0.000 0.935 78 K CB 0.025 32.547 32.500 0.035 0.000 0.715 78 K HN 0.506 nan 8.250 nan 0.000 0.439 79 V N 1.513 121.427 119.914 -0.000 0.000 2.638 79 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 79 V C -0.766 175.313 176.094 -0.026 0.000 1.052 79 V CA -0.883 61.423 62.300 0.011 0.000 0.885 79 V CB 1.753 33.585 31.823 0.015 0.000 0.999 79 V HN 0.165 nan 8.190 nan 0.000 0.424 80 I N 3.501 124.029 120.570 -0.070 0.000 2.569 80 I HA 0.650 4.820 4.170 -0.000 0.000 0.296 80 I C 0.432 176.456 176.117 -0.155 0.000 1.028 80 I CA -0.124 61.093 61.300 -0.138 0.000 1.082 80 I CB 2.308 40.173 38.000 -0.224 0.000 1.264 80 I HN 0.822 nan 8.210 nan 0.000 0.429 81 S N 5.480 121.112 115.700 -0.113 0.000 2.610 81 S HA 0.294 4.764 4.470 -0.000 0.000 0.273 81 S C 0.942 175.480 174.600 -0.104 0.000 1.274 81 S CA -0.483 57.669 58.200 -0.080 0.000 1.023 81 S CB 1.740 64.940 63.200 -0.000 0.000 0.962 81 S HN 0.827 nan 8.310 nan 0.000 0.523 82 K N 1.475 121.833 120.400 -0.070 0.000 2.074 82 K HA -0.050 4.269 4.320 -0.000 0.000 0.209 82 K C -0.999 175.577 176.600 -0.039 0.000 1.048 82 K CA 1.667 57.919 56.287 -0.058 0.000 0.926 82 K CB -1.260 31.230 32.500 -0.017 0.000 0.713 82 K HN 0.501 nan 8.250 nan 0.000 0.444 83 P HA -0.170 nan 4.420 nan 0.000 0.215 83 P C 0.869 178.137 177.300 -0.054 0.000 1.153 83 P CA 1.907 65.000 63.100 -0.010 0.000 0.853 83 P CB -0.028 31.682 31.700 0.016 0.000 0.788 84 A N -0.463 122.304 122.820 -0.089 0.000 1.877 84 A HA -0.184 4.135 4.320 -0.000 0.000 0.216 84 A C 2.258 179.691 177.584 -0.251 0.000 1.186 84 A CA 1.560 53.502 52.037 -0.158 0.000 0.620 84 A CB -1.733 17.168 19.000 -0.165 0.000 0.822 84 A HN 0.193 nan 8.150 nan 0.000 0.443 85 L N -0.903 120.166 121.223 -0.257 0.000 2.042 85 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 85 L C 2.413 179.213 176.870 -0.118 0.000 1.076 85 L CA 2.361 57.032 54.840 -0.282 0.000 0.749 85 L CB -0.260 41.706 42.059 -0.156 0.000 0.893 85 L HN 0.300 nan 8.230 nan 0.000 0.432 86 K N -0.309 120.060 120.400 -0.052 0.000 2.097 86 K HA -0.118 4.201 4.320 -0.000 0.000 0.206 86 K C 0.888 177.504 176.600 0.027 0.000 1.049 86 K CA 0.766 57.060 56.287 0.012 0.000 0.933 86 K CB -0.305 32.203 32.500 0.012 0.000 0.717 86 K HN 0.158 nan 8.250 nan 0.000 0.442 90 E N 0.239 120.509 120.200 0.116 0.000 2.160 90 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 90 E C 0.440 176.968 176.600 -0.121 0.000 0.991 90 E CA 1.242 57.643 56.400 0.002 0.000 0.810 90 E CB 0.012 29.723 29.700 0.017 0.000 0.742 90 E HN 0.385 nan 8.360 nan 0.000 0.466 91 Y N -0.630 119.690 120.300 0.034 0.000 2.457 91 Y HA 0.265 4.815 4.550 -0.000 0.000 0.263 91 Y C 1.290 177.232 175.900 0.070 0.000 1.164 91 Y CA 0.420 58.543 58.100 0.039 0.000 1.274 91 Y CB 0.993 39.466 38.460 0.023 0.000 1.097 91 Y HN 0.173 nan 8.280 nan 0.000 0.523 92 G N 1.260 110.160 108.800 0.166 0.000 2.321 92 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.287 92 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.287 92 G C 0.127 175.162 174.900 0.226 0.000 1.018 92 G CA 0.483 45.673 45.100 0.151 0.000 0.855 92 G HN 0.389 nan 8.290 nan 0.000 0.507 93 Q N 0.538 120.504 119.800 0.276 0.000 2.293 93 Q HA 0.586 4.926 4.340 -0.000 0.000 0.251 93 Q C 0.561 176.780 176.000 0.366 0.000 0.930 93 Q CA 0.192 56.167 55.803 0.286 0.000 0.893 93 Q CB 1.123 29.988 28.738 0.211 0.000 1.215 93 Q HN 0.527 nan 8.270 nan 0.000 0.425 94 S N 4.647 120.533 115.700 0.309 0.000 2.499 94 S HA 0.668 5.137 4.470 -0.000 0.000 0.275 94 S C -1.059 173.615 174.600 0.122 0.000 1.257 94 S CA -0.542 57.820 58.200 0.270 0.000 1.050 94 S CB -0.360 63.062 63.200 0.370 0.000 0.937 94 S HN 0.512 nan 8.310 nan 0.000 0.490 95 F N 1.544 121.413 119.950 -0.135 0.000 2.713 95 F HA 0.814 5.341 4.527 -0.000 0.000 0.311 95 F C -0.826 174.940 175.800 -0.057 0.000 1.141 95 F CA -0.816 56.953 58.000 -0.384 0.000 0.939 95 F CB 0.977 39.897 39.000 -0.134 0.000 1.325 95 F HN 0.540 nan 8.300 nan 0.000 0.453 96 S N 0.672 116.436 115.700 0.107 0.000 2.618 96 S HA 0.890 5.360 4.470 -0.000 0.000 0.277 96 S C -1.701 173.085 174.600 0.310 0.000 1.138 96 S CA -0.689 57.632 58.200 0.203 0.000 0.844 96 S CB 2.173 65.608 63.200 0.391 0.000 1.127 96 S HN 1.582 nan 8.310 nan 0.000 0.474 97 Y N -1.389 118.972 120.300 0.103 0.000 2.597 97 Y HA 0.693 5.243 4.550 -0.000 0.000 0.340 97 Y C -0.511 175.395 175.900 0.011 0.000 1.097 97 Y CA -1.081 56.998 58.100 -0.035 0.000 1.037 97 Y CB 0.481 38.974 38.460 0.054 0.000 1.305 97 Y HN 0.442 nan 8.280 nan 0.000 0.463 98 D N 0.273 120.744 120.400 0.118 0.000 2.338 98 D HA 0.042 4.681 4.640 -0.000 0.000 0.224 98 D C -0.329 176.074 176.300 0.172 0.000 0.967 98 D CA 0.944 55.008 54.000 0.107 0.000 0.896 98 D CB 0.750 41.608 40.800 0.097 0.000 1.028 98 D HN 0.719 nan 8.370 nan 0.000 0.493 99 E N 0.247 120.590 120.200 0.238 0.000 2.340 99 E HA 0.309 4.659 4.350 -0.000 0.000 0.273 99 E C -1.258 175.450 176.600 0.180 0.000 0.891 99 E CA -0.708 55.809 56.400 0.196 0.000 0.757 99 E CB 2.458 32.212 29.700 0.091 0.000 1.231 99 E HN -0.240 nan 8.360 nan 0.000 0.439 100 K N 4.907 125.367 120.400 0.099 0.000 2.207 100 K HA 0.523 4.842 4.320 -0.000 0.000 0.255 100 K C -0.796 175.763 176.600 -0.068 0.000 0.941 100 K CA -0.643 55.584 56.287 -0.099 0.000 0.825 100 K CB 0.943 33.358 32.500 -0.141 0.000 1.119 100 K HN 0.583 nan 8.250 nan 0.000 0.430 101 I N 0.555 121.061 120.570 -0.106 0.000 2.865 101 I HA 0.455 4.625 4.170 -0.000 0.000 0.302 101 I C -2.406 173.622 176.117 -0.149 0.000 1.140 101 I CA -2.767 58.459 61.300 -0.123 0.000 1.021 101 I CB 2.322 40.246 38.000 -0.127 0.000 1.233 101 I HN 0.388 nan 8.210 nan 0.000 0.427 102 P HA -0.058 nan 4.420 nan 0.000 0.216 102 P C -0.602 176.666 177.300 -0.054 0.000 1.153 102 P CA 1.684 64.674 63.100 -0.183 0.000 0.858 102 P CB -0.089 31.409 31.700 -0.336 0.000 0.789 103 F N -6.568 113.374 119.950 -0.014 0.000 2.703 103 F HA 0.436 4.962 4.527 -0.000 0.000 0.308 103 F C -1.115 174.684 175.800 -0.001 0.000 1.126 103 F CA -2.069 55.925 58.000 -0.010 0.000 0.959 103 F CB 0.184 39.182 39.000 -0.003 0.000 1.297 103 F HN -0.502 nan 8.300 nan 0.000 0.441 104 V N 3.122 123.186 119.914 0.250 0.000 2.763 104 V HA 0.191 4.311 4.120 -0.000 0.000 0.306 104 V C 0.376 176.625 176.094 0.258 0.000 1.059 104 V CA -0.087 62.316 62.300 0.171 0.000 1.138 104 V CB 0.819 32.721 31.823 0.133 0.000 0.940 104 V HN 0.671 nan 8.190 nan 0.000 0.489 105 L N 3.274 124.597 121.223 0.166 0.000 2.334 105 L HA 0.681 5.021 4.340 -0.000 0.000 0.272 105 L C 1.060 178.009 176.870 0.130 0.000 1.020 105 L CA -0.489 54.457 54.840 0.177 0.000 0.812 105 L CB 1.167 43.293 42.059 0.112 0.000 1.264 105 L HN 0.755 nan 8.230 nan 0.000 0.439 106 G N -0.138 108.733 108.800 0.118 0.000 2.647 106 G HA2 0.290 4.249 3.960 -0.000 0.000 0.271 106 G HA3 0.290 4.249 3.960 -0.000 0.000 0.271 106 G C 0.949 175.892 174.900 0.071 0.000 1.300 106 G CA 0.302 45.453 45.100 0.085 0.000 0.997 106 G HN 0.756 nan 8.290 nan 0.000 0.533 107 K N -0.298 120.137 120.400 0.058 0.000 2.044 107 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 107 K C 2.084 178.709 176.600 0.042 0.000 1.049 107 K CA 2.498 58.814 56.287 0.049 0.000 0.927 107 K CB -1.181 31.343 32.500 0.041 0.000 0.713 107 K HN 0.766 nan 8.250 nan 0.000 0.443 108 D N -2.042 118.382 120.400 0.039 0.000 2.144 108 D HA 0.035 4.674 4.640 -0.000 0.000 0.199 108 D C 1.525 177.847 176.300 0.038 0.000 0.984 108 D CA 1.757 55.778 54.000 0.035 0.000 0.834 108 D CB -0.699 40.120 40.800 0.031 0.000 0.955 108 D HN 1.025 nan 8.370 nan 0.000 0.465 109 G N -0.905 107.924 108.800 0.049 0.000 2.176 109 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.253 109 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.253 109 G C 1.047 175.976 174.900 0.048 0.000 0.979 109 G CA 0.955 46.082 45.100 0.045 0.000 0.641 109 G HN 0.891 nan 8.290 nan 0.000 0.530 110 K N -0.693 119.741 120.400 0.057 0.000 2.373 110 K HA 0.779 5.098 4.320 -0.000 0.000 0.202 110 K C 0.966 177.624 176.600 0.096 0.000 1.025 110 K CA 1.762 58.086 56.287 0.061 0.000 1.115 110 K CB 0.143 32.669 32.500 0.043 0.000 0.858 110 K HN 2.127 nan 8.250 nan 0.000 0.525 114 P HA -0.094 nan 4.420 nan 0.000 0.217 114 P C 1.353 178.555 177.300 -0.164 0.000 1.148 114 P CA 1.700 64.724 63.100 -0.127 0.000 0.828 114 P CB -0.022 31.548 31.700 -0.216 0.000 0.783 115 F N 0.533 120.490 119.950 0.012 0.000 2.186 115 F HA -0.087 4.439 4.527 -0.000 0.000 0.299 115 F C 2.701 178.512 175.800 0.019 0.000 1.090 115 F CA 1.405 59.422 58.000 0.029 0.000 1.307 115 F CB -0.966 38.076 39.000 0.071 0.000 1.019 115 F HN -0.037 nan 8.300 nan 0.000 0.489 116 E N 0.716 121.031 120.200 0.191 0.000 2.072 116 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 116 E C 2.199 178.811 176.600 0.019 0.000 0.985 116 E CA 1.402 57.864 56.400 0.103 0.000 0.801 116 E CB -0.146 29.618 29.700 0.107 0.000 0.750 116 E HN 0.256 nan 8.360 nan 0.000 0.452 117 K N -0.189 120.192 120.400 -0.033 0.000 2.057 117 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 117 K C 2.124 178.690 176.600 -0.057 0.000 1.049 117 K CA 1.212 57.447 56.287 -0.087 0.000 0.931 117 K CB -0.270 32.159 32.500 -0.118 0.000 0.714 117 K HN 0.196 nan 8.250 nan 0.000 0.440 118 L N 1.103 122.301 121.223 -0.042 0.000 1.990 118 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 118 L C 1.990 178.860 176.870 0.000 0.000 1.072 118 L CA 2.032 56.855 54.840 -0.029 0.000 0.755 118 L CB -0.530 41.513 42.059 -0.027 0.000 0.889 118 L HN 0.236 nan 8.230 nan 0.000 0.432 119 V N -3.490 116.442 119.914 0.030 0.000 3.647 119 V HA 0.076 4.195 4.120 -0.000 0.000 0.279 119 V C 2.153 178.248 176.094 0.000 0.000 1.314 119 V CA 0.664 62.976 62.300 0.021 0.000 1.125 119 V CB -0.608 31.239 31.823 0.041 0.000 0.907 119 V HN 0.424 nan 8.190 nan 0.000 0.434 120 L N 0.927 122.144 121.223 -0.010 0.000 2.012 120 L HA 0.025 4.364 4.340 -0.000 0.000 0.210 120 L C 1.624 178.483 176.870 -0.017 0.000 1.073 120 L CA 1.907 56.735 54.840 -0.019 0.000 0.748 120 L CB -0.266 41.763 42.059 -0.050 0.000 0.891 120 L HN 0.448 nan 8.230 nan 0.000 0.431 124 D N 1.434 121.835 120.400 0.002 0.000 2.274 124 D HA 0.292 4.932 4.640 -0.000 0.000 0.239 124 D C -1.682 174.570 176.300 -0.080 0.000 1.104 124 D CA -1.891 52.106 54.000 -0.004 0.000 0.840 124 D CB 2.369 43.169 40.800 0.001 0.000 1.100 124 D HN -0.208 nan 8.370 nan 0.000 0.477 125 P HA -0.168 nan 4.420 nan 0.000 0.215 125 P C 1.222 178.377 177.300 -0.241 0.000 1.153 125 P CA 0.610 63.562 63.100 -0.246 0.000 0.853 125 P CB 0.225 31.702 31.700 -0.373 0.000 0.788 126 E N -0.402 119.701 120.200 -0.161 0.000 2.077 126 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 126 E C 2.260 178.778 176.600 -0.136 0.000 0.989 126 E CA 1.376 57.693 56.400 -0.139 0.000 0.800 126 E CB -1.040 28.624 29.700 -0.060 0.000 0.746 126 E HN 0.289 nan 8.360 nan 0.000 0.452 127 E N -0.533 119.609 120.200 -0.097 0.000 2.110 127 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 127 E C 2.117 178.654 176.600 -0.105 0.000 0.988 127 E CA 1.136 57.490 56.400 -0.076 0.000 0.804 127 E CB -0.405 29.268 29.700 -0.045 0.000 0.745 127 E HN 0.629 nan 8.360 nan 0.000 0.458 128 I N -0.161 120.322 120.570 -0.146 0.000 2.142 128 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 128 I C 2.451 178.408 176.117 -0.267 0.000 1.078 128 I CA 1.427 62.629 61.300 -0.164 0.000 1.343 128 I CB -0.399 37.498 38.000 -0.171 0.000 1.046 128 I HN 0.211 nan 8.210 nan 0.000 0.405 129 I N 0.657 120.913 120.570 -0.524 0.000 2.113 129 I HA -0.404 3.765 4.170 -0.000 0.000 0.242 129 I C 2.827 178.746 176.117 -0.331 0.000 1.064 129 I CA 1.842 62.631 61.300 -0.853 0.000 1.320 129 I CB -0.470 36.929 38.000 -1.002 0.000 1.028 129 I HN 0.244 nan 8.210 nan 0.000 0.406 130 R N 1.249 121.634 120.500 -0.192 0.000 2.080 130 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 130 R C 2.421 178.720 176.300 -0.002 0.000 1.137 130 R CA 2.062 58.125 56.100 -0.062 0.000 0.943 130 R CB -0.520 29.755 30.300 -0.041 0.000 0.846 130 R HN 0.374 nan 8.270 nan 0.000 0.431 131 I N 0.500 121.068 120.570 -0.005 0.000 2.315 131 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 131 I C 1.887 178.082 176.117 0.130 0.000 1.117 131 I CA 1.014 62.343 61.300 0.048 0.000 1.404 131 I CB 0.101 38.120 38.000 0.032 0.000 1.071 131 I HN 0.141 nan 8.210 nan 0.000 0.419 132 V N 1.125 121.135 119.914 0.160 0.000 2.343 132 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 132 V C 2.334 178.657 176.094 0.381 0.000 1.051 132 V CA 1.682 64.180 62.300 0.331 0.000 1.036 132 V CB -0.501 31.534 31.823 0.353 0.000 0.654 132 V HN 0.407 nan 8.190 nan 0.000 0.451 133 L N 0.899 122.287 121.223 0.275 0.000 2.131 133 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 133 L C 2.357 179.366 176.870 0.232 0.000 1.092 133 L CA 1.733 56.728 54.840 0.258 0.000 0.759 133 L CB -0.607 41.550 42.059 0.164 0.000 0.903 133 L HN 0.550 nan 8.230 nan 0.000 0.435 134 S N -1.317 114.485 115.700 0.170 0.000 2.720 134 S HA 0.015 4.484 4.470 -0.000 0.000 0.222 134 S C 1.445 176.109 174.600 0.107 0.000 0.958 134 S CA 0.068 58.338 58.200 0.117 0.000 0.943 134 S CB -0.023 63.221 63.200 0.074 0.000 0.779 134 S HN 0.260 nan 8.310 nan 0.000 0.526 135 K N -0.032 120.465 120.400 0.162 0.000 2.399 135 K HA 0.397 4.717 4.320 -0.000 0.000 0.196 135 K C -0.196 176.345 176.600 -0.097 0.000 1.103 135 K CA 0.146 56.457 56.287 0.040 0.000 0.986 135 K CB -0.070 32.495 32.500 0.108 0.000 0.952 135 K HN 0.435 nan 8.250 nan 0.000 0.541 136 F N 0.000 120.011 119.950 0.101 0.000 2.286 136 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 136 F CA 0.000 58.035 58.000 0.059 0.000 1.383 136 F CB 0.000 39.010 39.000 0.017 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574