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 3lly_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 44.929 45.100 -0.284 0.000 0.502 2 V N 1.685 121.649 119.914 0.083 0.000 2.465 2 V HA 0.515 4.633 4.120 -0.004 0.000 0.279 2 V C 1.110 177.276 176.094 0.119 0.000 1.045 2 V CA 0.115 62.510 62.300 0.158 0.000 0.938 2 V CB 0.851 32.825 31.823 0.252 0.000 0.986 2 V HN 1.095 nan 8.190 nan 0.000 0.467 3 T N 2.859 117.473 114.554 0.100 0.000 2.899 3 T HA 0.649 4.997 4.350 -0.004 0.000 0.295 3 T C -0.626 174.160 174.700 0.144 0.000 1.033 3 T CA -0.313 61.820 62.100 0.055 0.000 1.084 3 T CB 0.849 69.739 68.868 0.037 0.000 0.979 3 T HN 0.663 nan 8.240 nan 0.000 0.532 4 F N -1.192 118.733 119.950 -0.041 0.000 2.645 4 F HA 0.785 5.310 4.527 -0.004 0.000 0.310 4 F C -1.524 174.273 175.800 -0.005 0.000 1.102 4 F CA -1.334 56.629 58.000 -0.063 0.000 0.952 4 F CB 1.898 40.649 39.000 -0.415 0.000 1.326 4 F HN 0.552 nan 8.300 nan 0.000 0.456 5 D N 1.691 122.185 120.400 0.157 0.000 2.319 5 D HA 0.202 4.840 4.640 -0.004 0.000 0.237 5 D C -0.392 176.087 176.300 0.299 0.000 1.353 5 D CA -0.223 53.866 54.000 0.148 0.000 0.992 5 D CB 1.035 41.900 40.800 0.107 0.000 1.368 5 D HN 0.591 nan 8.370 nan 0.000 0.564 6 D N 2.041 122.696 120.400 0.426 0.000 2.264 6 D HA 0.152 4.790 4.640 -0.004 0.000 0.208 6 D C 1.423 177.818 176.300 0.159 0.000 0.966 6 D CA 1.550 55.803 54.000 0.423 0.000 0.864 6 D CB 0.016 41.178 40.800 0.603 0.000 0.933 6 D HN 0.761 nan 8.370 nan 0.000 0.499 7 G N 0.106 108.831 108.800 -0.124 0.000 2.632 7 G HA2 0.060 4.018 3.960 -0.004 0.000 0.224 7 G HA3 0.060 4.018 3.960 -0.004 0.000 0.224 7 G C -0.357 173.889 174.900 -1.090 0.000 1.341 7 G CA -0.265 44.510 45.100 -0.543 0.000 0.880 7 G HN 0.565 nan 8.290 nan 0.000 0.566 8 A N -0.891 121.316 122.820 -1.021 0.000 2.325 8 A HA 0.957 5.274 4.320 -0.004 0.000 0.333 8 A C -0.632 176.347 177.584 -1.009 0.000 1.155 8 A CA -0.170 51.370 52.037 -0.829 0.000 0.814 8 A CB 1.143 19.890 19.000 -0.422 0.000 1.206 8 A HN 1.374 nan 8.150 nan 0.000 0.482 9 Y N -1.029 119.013 120.300 -0.430 0.000 3.068 9 Y HA 0.468 5.017 4.550 -0.001 0.000 0.302 9 Y C 1.648 177.463 175.900 -0.142 0.000 1.610 9 Y CA 0.189 58.088 58.100 -0.336 0.000 1.078 9 Y CB 1.049 39.247 38.460 -0.437 0.000 1.418 9 Y HN 0.614 nan 8.280 nan 0.000 0.525 10 T N -2.174 112.447 114.554 0.111 0.000 3.069 10 T HA 0.625 4.972 4.350 -0.004 0.000 0.252 10 T C 0.393 175.203 174.700 0.183 0.000 1.053 10 T CA 0.362 62.528 62.100 0.111 0.000 0.964 10 T CB -0.246 68.686 68.868 0.106 0.000 1.005 10 T HN 1.074 nan 8.240 nan 0.000 0.532 11 G N 0.619 109.534 108.800 0.191 0.000 2.327 11 G HA2 0.440 4.398 3.960 -0.004 0.000 0.291 11 G HA3 0.440 4.398 3.960 -0.004 0.000 0.291 11 G C -2.227 172.764 174.900 0.152 0.000 1.290 11 G CA -1.052 44.182 45.100 0.224 0.000 0.857 11 G HN 0.332 nan 8.290 nan 0.000 0.520 12 I N 0.231 120.862 120.570 0.102 0.000 2.499 12 I HA 0.455 4.623 4.170 -0.004 0.000 0.288 12 I C 0.907 176.954 176.117 -0.117 0.000 1.048 12 I CA -0.784 60.515 61.300 -0.001 0.000 1.062 12 I CB 2.540 40.602 38.000 0.103 0.000 1.238 12 I HN 0.621 nan 8.210 nan 0.000 0.426 13 R N 2.457 122.814 120.500 -0.238 0.000 2.167 13 R HA 0.268 4.606 4.340 -0.004 0.000 0.201 13 R C 0.187 176.397 176.300 -0.151 0.000 1.024 13 R CA 0.365 56.353 56.100 -0.186 0.000 1.053 13 R CB 0.778 30.934 30.300 -0.239 0.000 0.987 13 R HN 0.600 nan 8.270 nan 0.000 0.493 14 E N 0.277 120.341 120.200 -0.226 0.000 2.375 14 E HA 0.347 4.695 4.350 -0.004 0.000 0.280 14 E C -1.620 174.779 176.600 -0.336 0.000 0.972 14 E CA -0.510 55.737 56.400 -0.255 0.000 0.782 14 E CB 1.867 31.438 29.700 -0.215 0.000 1.229 14 E HN -0.045 nan 8.360 nan 0.000 0.439 15 I N 3.289 123.640 120.570 -0.364 0.000 2.468 15 I HA 0.375 4.543 4.170 -0.004 0.000 0.285 15 I C -0.969 174.967 176.117 -0.302 0.000 1.039 15 I CA -0.961 60.098 61.300 -0.402 0.000 1.074 15 I CB 1.672 39.320 38.000 -0.587 0.000 1.228 15 I HN 0.306 nan 8.210 nan 0.000 0.436 16 N N 7.390 125.943 118.700 -0.245 0.000 2.362 16 N HA 0.719 5.456 4.740 -0.004 0.000 0.298 16 N C -1.028 174.427 175.510 -0.093 0.000 1.048 16 N CA -0.302 52.610 53.050 -0.229 0.000 0.858 16 N CB 2.509 40.865 38.487 -0.218 0.000 1.218 16 N HN 0.511 nan 8.380 nan 0.000 0.488 17 F N -1.686 118.131 119.950 -0.221 0.000 2.713 17 F HA 0.544 5.069 4.527 -0.003 0.000 0.311 17 F C -0.781 174.963 175.800 -0.093 0.000 1.141 17 F CA -1.097 56.795 58.000 -0.180 0.000 0.939 17 F CB 1.237 40.137 39.000 -0.167 0.000 1.325 17 F HN 0.154 nan 8.300 nan 0.000 0.453 18 E N 0.990 121.252 120.200 0.105 0.000 2.214 18 E HA 0.527 4.875 4.350 -0.004 0.000 0.274 18 E C -1.799 174.962 176.600 0.268 0.000 0.977 18 E CA -0.968 55.432 56.400 0.001 0.000 0.827 18 E CB 2.359 31.833 29.700 -0.378 0.000 1.130 18 E HN 0.686 nan 8.360 nan 0.000 0.394 19 Y N -0.479 119.946 120.300 0.208 0.000 2.544 19 Y HA 0.529 5.077 4.550 -0.003 0.000 0.342 19 Y C -1.284 174.886 175.900 0.450 0.000 1.062 19 Y CA -1.259 57.056 58.100 0.359 0.000 1.023 19 Y CB 1.486 40.163 38.460 0.360 0.000 1.308 19 Y HN 0.306 nan 8.280 nan 0.000 0.457 20 N N 1.712 120.683 118.700 0.453 0.000 2.461 20 N HA 0.106 4.844 4.740 -0.004 0.000 0.284 20 N C -0.080 175.564 175.510 0.222 0.000 1.049 20 N CA -0.111 53.082 53.050 0.238 0.000 0.889 20 N CB 2.347 40.967 38.487 0.221 0.000 1.365 20 N HN 0.865 nan 8.380 nan 0.000 0.499 21 S N 2.678 118.484 115.700 0.177 0.000 2.493 21 S HA -0.067 4.401 4.470 -0.004 0.000 0.243 21 S C 0.941 175.591 174.600 0.084 0.000 0.991 21 S CA 1.419 59.717 58.200 0.162 0.000 0.957 21 S CB 0.163 63.445 63.200 0.137 0.000 0.756 21 S HN 0.700 nan 8.310 nan 0.000 0.521 22 E N -0.522 119.712 120.200 0.057 0.000 2.256 22 E HA 0.036 4.384 4.350 -0.004 0.000 0.198 22 E C 1.983 178.574 176.600 -0.017 0.000 0.908 22 E CA 0.979 57.389 56.400 0.016 0.000 0.915 22 E CB 0.156 29.861 29.700 0.008 0.000 0.890 22 E HN 0.680 nan 8.360 nan 0.000 0.484 23 T N -0.621 113.924 114.554 -0.015 0.000 3.412 23 T HA 0.608 4.955 4.350 -0.004 0.000 0.193 23 T C 0.727 175.307 174.700 -0.200 0.000 0.810 23 T CA 0.183 62.181 62.100 -0.170 0.000 1.910 23 T CB 0.115 68.892 68.868 -0.151 0.000 1.974 23 T HN 0.129 nan 8.240 nan 0.000 0.443 24 A N -0.406 122.332 122.820 -0.136 0.000 2.594 24 A HA 0.634 4.952 4.320 -0.004 0.000 0.307 24 A C -1.221 176.571 177.584 0.347 0.000 1.203 24 A CA -0.903 51.147 52.037 0.022 0.000 0.644 24 A CB 0.179 19.066 19.000 -0.188 0.000 1.349 24 A HN 0.511 nan 8.150 nan 0.000 0.510 25 I N 1.331 122.085 120.570 0.306 0.000 2.634 25 I HA 0.358 4.525 4.170 -0.004 0.000 0.284 25 I C 1.221 177.454 176.117 0.193 0.000 1.124 25 I CA 1.029 62.500 61.300 0.285 0.000 1.417 25 I CB 0.328 38.429 38.000 0.168 0.000 1.396 25 I HN 0.861 nan 8.210 nan 0.000 0.571 26 G N 4.032 112.711 108.800 -0.202 0.000 3.271 26 G HA2 0.511 4.469 3.960 -0.004 0.000 0.174 26 G HA3 0.511 4.469 3.960 -0.004 0.000 0.174 26 G C 0.292 174.967 174.900 -0.374 0.000 1.385 26 G CA -0.115 44.547 45.100 -0.729 0.000 0.979 26 G HN 0.744 nan 8.290 nan 0.000 0.610 27 G N -1.137 107.416 108.800 -0.412 0.000 2.636 27 G HA2 0.472 4.430 3.960 -0.004 0.000 0.246 27 G HA3 0.472 4.430 3.960 -0.004 0.000 0.246 27 G C -1.079 173.734 174.900 -0.144 0.000 1.216 27 G CA 0.097 45.065 45.100 -0.220 0.000 0.854 27 G HN 0.943 nan 8.290 nan 0.000 0.572 28 L N -0.328 120.796 121.223 -0.165 0.000 2.482 28 L HA 0.778 5.116 4.340 -0.004 0.000 0.263 28 L C -0.516 176.227 176.870 -0.213 0.000 0.957 28 L CA -0.831 53.908 54.840 -0.168 0.000 0.836 28 L CB 2.255 44.167 42.059 -0.245 0.000 1.324 28 L HN 0.631 nan 8.230 nan 0.000 0.406 29 R N 3.969 124.335 120.500 -0.224 0.000 2.515 29 R HA 0.763 5.101 4.340 -0.004 0.000 0.291 29 R C -2.052 174.070 176.300 -0.297 0.000 1.046 29 R CA -0.553 55.387 56.100 -0.266 0.000 0.914 29 R CB 1.920 32.069 30.300 -0.252 0.000 1.191 29 R HN 0.553 nan 8.270 nan 0.000 0.435 30 V N 3.016 122.732 119.914 -0.331 0.000 2.483 30 V HA 0.443 4.561 4.120 -0.004 0.000 0.295 30 V C -0.102 175.668 176.094 -0.539 0.000 1.035 30 V CA -0.578 61.409 62.300 -0.521 0.000 0.896 30 V CB 2.023 33.391 31.823 -0.759 0.000 0.986 30 V HN 0.753 nan 8.190 nan 0.000 0.447 31 T N 4.814 119.066 114.554 -0.502 0.000 2.821 31 T HA 0.556 4.904 4.350 -0.004 0.000 0.307 31 T C -0.625 173.834 174.700 -0.401 0.000 1.034 31 T CA -0.053 61.838 62.100 -0.347 0.000 0.953 31 T CB 0.040 68.766 68.868 -0.238 0.000 0.968 31 T HN 0.416 nan 8.240 nan 0.000 0.462 32 Y N 1.440 121.614 120.300 -0.211 0.000 2.418 32 Y HA 0.472 5.021 4.550 -0.001 0.000 0.327 32 Y C 0.797 176.559 175.900 -0.230 0.000 1.309 32 Y CA -1.157 56.788 58.100 -0.258 0.000 1.423 32 Y CB 0.721 38.863 38.460 -0.530 0.000 1.423 32 Y HN 0.515 nan 8.280 nan 0.000 0.532 33 D N 0.387 120.738 120.400 -0.082 0.000 2.278 33 D HA 0.400 5.038 4.640 -0.004 0.000 0.245 33 D C -1.839 174.482 176.300 0.035 0.000 1.052 33 D CA -0.493 53.382 54.000 -0.208 0.000 0.834 33 D CB 1.044 41.397 40.800 -0.745 0.000 1.194 33 D HN 0.325 nan 8.370 nan 0.000 0.481 34 L N 4.253 125.534 121.223 0.097 0.000 2.353 34 L HA 0.460 4.798 4.340 -0.004 0.000 0.270 34 L C -0.544 176.380 176.870 0.091 0.000 1.003 34 L CA -0.236 54.670 54.840 0.110 0.000 0.862 34 L CB -0.010 42.127 42.059 0.130 0.000 1.221 34 L HN 0.720 nan 8.230 nan 0.000 0.430 35 N N 4.079 122.828 118.700 0.082 0.000 2.727 35 N HA -0.213 4.524 4.740 -0.004 0.000 0.249 35 N C 0.946 176.522 175.510 0.110 0.000 1.048 35 N CA 0.836 53.937 53.050 0.085 0.000 0.714 35 N CB -0.986 37.533 38.487 0.053 0.000 0.959 35 N HN 1.177 nan 8.380 nan 0.000 0.544 36 G N -1.951 106.941 108.800 0.153 0.000 2.213 36 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.236 36 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.236 36 G C 0.058 175.039 174.900 0.135 0.000 0.991 36 G CA 0.427 45.634 45.100 0.178 0.000 0.629 36 G HN 0.342 nan 8.290 nan 0.000 0.517 37 M N 0.778 120.440 119.600 0.102 0.000 2.578 37 M HA 0.464 4.942 4.480 -0.004 0.000 0.321 37 M C -2.706 173.638 176.300 0.074 0.000 1.182 37 M CA -2.076 53.277 55.300 0.087 0.000 0.965 37 M CB 1.974 34.634 32.600 0.100 0.000 1.694 37 M HN -0.154 nan 8.290 nan 0.000 0.461 38 P HA 0.134 nan 4.420 nan 0.000 0.271 38 P C -1.396 175.961 177.300 0.095 0.000 1.216 38 P CA 0.093 63.201 63.100 0.014 0.000 0.776 38 P CB 0.302 31.986 31.700 -0.026 0.000 0.881 39 F N 4.032 123.947 119.950 -0.059 0.000 2.902 39 F HA 0.297 4.826 4.527 0.004 0.000 0.368 39 F C -0.933 174.825 175.800 -0.070 0.000 1.202 39 F CA -1.083 56.901 58.000 -0.027 0.000 1.109 39 F CB 0.892 39.917 39.000 0.041 0.000 1.418 39 F HN 0.014 nan 8.300 nan 0.000 0.527 40 V N 7.196 126.965 119.914 -0.241 0.000 2.415 40 V HA 0.713 4.831 4.120 -0.004 0.000 0.267 40 V C 0.414 176.413 176.094 -0.159 0.000 1.042 40 V CA 0.223 62.411 62.300 -0.187 0.000 1.000 40 V CB -0.107 31.589 31.823 -0.212 0.000 1.015 40 V HN 0.898 nan 8.190 nan 0.000 0.478 41 A N 6.130 128.977 122.820 0.046 0.000 2.310 41 A HA 0.400 4.718 4.320 -0.004 0.000 0.260 41 A C 0.532 178.084 177.584 -0.053 0.000 1.112 41 A CA -0.087 52.052 52.037 0.171 0.000 0.804 41 A CB 0.172 19.393 19.000 0.367 0.000 1.081 41 A HN 1.058 nan 8.150 nan 0.000 0.499 42 E N 0.564 120.728 120.200 -0.061 0.000 2.398 42 E HA 0.085 4.433 4.350 -0.004 0.000 0.263 42 E C -0.942 175.302 176.600 -0.593 0.000 1.046 42 E CA -0.412 55.844 56.400 -0.239 0.000 0.908 42 E CB 0.496 30.119 29.700 -0.127 0.000 0.963 42 E HN 0.470 nan 8.360 nan 0.000 0.431 43 D N 1.832 121.967 120.400 -0.442 0.000 2.343 43 D HA 0.020 4.658 4.640 -0.004 0.000 0.255 43 D C -0.857 175.135 176.300 -0.513 0.000 1.187 43 D CA -0.194 53.538 54.000 -0.447 0.000 0.875 43 D CB 0.339 40.993 40.800 -0.243 0.000 1.136 43 D HN 0.376 nan 8.370 nan 0.000 0.469 44 H N 4.250 123.164 119.070 -0.260 0.000 2.787 44 H HA 0.250 4.804 4.556 -0.004 0.000 0.275 44 H C 0.186 175.381 175.328 -0.222 0.000 1.183 44 H CA -0.293 55.573 56.048 -0.304 0.000 1.290 44 H CB 0.379 29.712 29.762 -0.714 0.000 1.438 44 H HN 0.208 nan 8.280 nan 0.000 0.487 45 K N 1.164 121.541 120.400 -0.038 0.000 2.087 45 K HA 0.254 4.572 4.320 -0.004 0.000 0.255 45 K C 0.677 177.287 176.600 0.016 0.000 0.988 45 K CA -0.583 55.688 56.287 -0.027 0.000 0.915 45 K CB 1.664 34.165 32.500 0.002 0.000 1.043 45 K HN 0.351 nan 8.250 nan 0.000 0.457 46 S N 0.791 116.479 115.700 -0.021 0.000 2.603 46 S HA 0.144 4.611 4.470 -0.004 0.000 0.268 46 S C 0.889 175.632 174.600 0.239 0.000 1.317 46 S CA -0.484 57.711 58.200 -0.007 0.000 1.012 46 S CB 0.208 63.394 63.200 -0.022 0.000 0.926 46 S HN 0.547 nan 8.310 nan 0.000 0.539 47 F N 1.508 121.467 119.950 0.015 0.000 2.456 47 F HA 0.144 4.669 4.527 -0.003 0.000 0.298 47 F C 1.083 176.901 175.800 0.030 0.000 1.104 47 F CA -0.153 57.870 58.000 0.039 0.000 1.435 47 F CB 0.044 39.111 39.000 0.112 0.000 1.078 47 F HN 0.549 nan 8.300 nan 0.000 0.546 48 I N -3.677 117.030 120.570 0.229 0.000 3.264 48 I HA 0.588 4.756 4.170 -0.004 0.000 0.309 48 I C -0.122 176.110 176.117 0.191 0.000 1.099 48 I CA -0.580 60.783 61.300 0.106 0.000 0.989 48 I CB 1.920 39.878 38.000 -0.071 0.000 1.250 48 I HN -0.368 nan 8.210 nan 0.000 0.478 49 T N -0.537 114.044 114.554 0.045 0.000 2.762 49 T HA 0.678 5.026 4.350 -0.004 0.000 0.272 49 T C 0.401 174.969 174.700 -0.219 0.000 0.982 49 T CA -0.068 62.064 62.100 0.053 0.000 1.013 49 T CB 1.056 69.940 68.868 0.026 0.000 1.309 49 T HN 1.694 nan 8.240 nan 0.000 0.572 50 G N 0.343 109.042 108.800 -0.167 0.000 2.134 50 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.209 50 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.209 50 G C -0.197 174.493 174.900 -0.350 0.000 0.993 50 G CA -0.039 44.901 45.100 -0.267 0.000 0.669 50 G HN 0.503 nan 8.290 nan 0.000 0.519 51 F N 0.174 120.102 119.950 -0.037 0.000 2.461 51 F HA 0.741 5.267 4.527 -0.002 0.000 0.337 51 F C 0.906 176.595 175.800 -0.186 0.000 1.079 51 F CA -0.739 57.209 58.000 -0.088 0.000 1.032 51 F CB 1.078 40.056 39.000 -0.037 0.000 1.327 51 F HN -0.171 nan 8.300 nan 0.000 0.491 52 K N 1.347 121.664 120.400 -0.138 0.000 2.323 52 K HA 0.441 4.759 4.320 -0.004 0.000 0.259 52 K C -2.817 173.603 176.600 -0.299 0.000 0.947 52 K CA -1.750 54.331 56.287 -0.342 0.000 0.819 52 K CB 1.911 33.989 32.500 -0.702 0.000 1.109 52 K HN 0.125 nan 8.250 nan 0.000 0.429 53 P HA 0.209 nan 4.420 nan 0.000 0.294 53 P C -1.297 175.912 177.300 -0.153 0.000 1.294 53 P CA -0.689 62.330 63.100 -0.134 0.000 0.827 53 P CB 1.437 33.067 31.700 -0.118 0.000 0.992 54 V N 3.936 123.627 119.914 -0.372 0.000 2.495 54 V HA 0.458 4.576 4.120 -0.004 0.000 0.298 54 V C -0.929 174.833 176.094 -0.553 0.000 1.031 54 V CA -0.727 61.243 62.300 -0.550 0.000 0.871 54 V CB 1.318 32.428 31.823 -1.188 0.000 0.988 54 V HN 0.365 nan 8.190 nan 0.000 0.432 55 K N 7.327 127.512 120.400 -0.359 0.000 2.425 55 K HA 0.571 4.889 4.320 -0.004 0.000 0.259 55 K C -1.040 175.395 176.600 -0.274 0.000 0.978 55 K CA -0.285 55.825 56.287 -0.294 0.000 0.883 55 K CB 1.727 34.108 32.500 -0.199 0.000 1.110 55 K HN 0.619 nan 8.250 nan 0.000 0.436 56 I N 3.040 123.404 120.570 -0.343 0.000 2.306 56 I HA 0.074 4.242 4.170 -0.004 0.000 0.288 56 I C 0.031 175.932 176.117 -0.359 0.000 1.036 56 I CA -0.426 60.621 61.300 -0.423 0.000 1.221 56 I CB 1.157 38.806 38.000 -0.584 0.000 1.385 56 I HN 0.502 nan 8.210 nan 0.000 0.472 57 S N 7.391 122.934 115.700 -0.260 0.000 2.474 57 S HA 0.557 5.025 4.470 -0.004 0.000 0.320 57 S C -0.313 174.212 174.600 -0.126 0.000 1.067 57 S CA -0.861 57.237 58.200 -0.170 0.000 1.127 57 S CB 0.364 63.502 63.200 -0.103 0.000 0.971 57 S HN 0.431 nan 8.310 nan 0.000 0.472 58 L N 2.247 123.401 121.223 -0.115 0.000 2.452 58 L HA 0.293 4.631 4.340 -0.004 0.000 0.267 58 L C 1.276 178.200 176.870 0.090 0.000 1.188 58 L CA -0.327 54.508 54.840 -0.009 0.000 0.821 58 L CB 0.372 42.454 42.059 0.039 0.000 1.102 58 L HN 0.615 nan 8.230 nan 0.000 0.470 59 E N 2.797 123.071 120.200 0.123 0.000 2.346 59 E HA 0.034 4.382 4.350 -0.004 0.000 0.317 59 E C -0.657 176.047 176.600 0.173 0.000 1.404 59 E CA -0.358 56.120 56.400 0.130 0.000 1.534 59 E CB -0.246 29.516 29.700 0.102 0.000 1.309 59 E HN 0.284 nan 8.360 nan 0.000 0.499 60 F N 3.270 123.257 119.950 0.062 0.000 2.572 60 F HA 0.101 4.622 4.527 -0.010 0.000 0.370 60 F C -1.126 174.716 175.800 0.071 0.000 1.103 60 F CA -1.328 56.720 58.000 0.080 0.000 1.286 60 F CB 0.937 39.976 39.000 0.064 0.000 1.105 60 F HN 0.175 nan 8.300 nan 0.000 0.583 61 P HA 0.013 nan 4.420 nan 0.000 0.264 61 P C 0.955 178.113 177.300 -0.236 0.000 1.259 61 P CA 0.702 63.207 63.100 -0.991 0.000 0.841 61 P CB 0.133 31.090 31.700 -1.237 0.000 1.232 62 S N -0.752 114.898 115.700 -0.083 0.000 2.442 62 S HA -0.093 4.375 4.470 -0.004 0.000 0.236 62 S C 0.886 175.588 174.600 0.170 0.000 1.007 62 S CA 0.444 58.675 58.200 0.052 0.000 0.965 62 S CB -0.551 62.668 63.200 0.033 0.000 0.773 62 S HN 0.289 nan 8.310 nan 0.000 0.504 63 E N 0.316 120.620 120.200 0.174 0.000 2.158 63 E HA 0.518 4.866 4.350 -0.004 0.000 0.271 63 E C -1.513 175.264 176.600 0.296 0.000 0.911 63 E CA -1.061 55.437 56.400 0.164 0.000 0.767 63 E CB 1.138 30.916 29.700 0.130 0.000 1.120 63 E HN 0.536 nan 8.360 nan 0.000 0.405 64 Y N 1.302 121.689 120.300 0.144 0.000 2.571 64 Y HA 0.495 5.047 4.550 0.004 0.000 0.341 64 Y C -0.789 175.221 175.900 0.184 0.000 1.076 64 Y CA -1.411 56.792 58.100 0.173 0.000 1.029 64 Y CB 0.371 38.925 38.460 0.157 0.000 1.308 64 Y HN 0.299 nan 8.280 nan 0.000 0.461 65 I N 2.875 123.625 120.570 0.299 0.000 2.556 65 I HA 0.133 4.301 4.170 -0.004 0.000 0.284 65 I C 0.974 177.247 176.117 0.260 0.000 1.114 65 I CA -0.233 61.229 61.300 0.271 0.000 1.418 65 I CB 1.180 39.399 38.000 0.365 0.000 1.394 65 I HN 0.784 nan 8.210 nan 0.000 0.552 66 V N 1.591 121.603 119.914 0.164 0.000 3.528 66 V HA 0.403 4.521 4.120 -0.004 0.000 0.294 66 V C 0.280 176.461 176.094 0.144 0.000 1.404 66 V CA 0.165 62.556 62.300 0.152 0.000 1.065 66 V CB -0.162 31.695 31.823 0.058 0.000 0.904 66 V HN 0.882 nan 8.190 nan 0.000 0.435 67 E N -0.315 119.983 120.200 0.164 0.000 2.478 67 E HA 0.526 4.874 4.350 -0.004 0.000 0.293 67 E C -2.271 174.412 176.600 0.139 0.000 1.011 67 E CA -0.432 56.047 56.400 0.132 0.000 0.834 67 E CB 2.801 32.545 29.700 0.074 0.000 1.226 67 E HN 0.046 nan 8.360 nan 0.000 0.419 68 V N 2.930 122.915 119.914 0.118 0.000 2.588 68 V HA 0.652 4.770 4.120 -0.004 0.000 0.304 68 V C -0.316 175.768 176.094 -0.017 0.000 1.042 68 V CA -0.296 62.020 62.300 0.028 0.000 0.877 68 V CB 1.541 33.479 31.823 0.193 0.000 0.996 68 V HN 0.751 nan 8.190 nan 0.000 0.425 69 S N 2.699 118.260 115.700 -0.232 0.000 2.685 69 S HA 1.048 5.515 4.470 -0.004 0.000 0.282 69 S C -0.286 173.840 174.600 -0.791 0.000 1.159 69 S CA -0.135 57.760 58.200 -0.508 0.000 0.833 69 S CB 2.356 65.348 63.200 -0.346 0.000 1.151 69 S HN 1.653 nan 8.310 nan 0.000 0.485 70 G N -0.607 107.454 108.800 -1.232 0.000 2.336 70 G HA2 0.465 4.423 3.960 -0.004 0.000 0.286 70 G HA3 0.465 4.423 3.960 -0.004 0.000 0.286 70 G C -2.630 171.877 174.900 -0.655 0.000 1.269 70 G CA -0.695 43.961 45.100 -0.740 0.000 0.873 70 G HN 0.679 nan 8.290 nan 0.000 0.494 71 Y N -1.013 119.232 120.300 -0.093 0.000 2.425 71 Y HA 0.641 5.190 4.550 -0.002 0.000 0.344 71 Y C 0.165 176.227 175.900 0.270 0.000 0.969 71 Y CA -0.736 57.420 58.100 0.094 0.000 1.052 71 Y CB 2.644 41.127 38.460 0.038 0.000 1.215 71 Y HN 0.374 nan 8.280 nan 0.000 0.451 72 V N 2.490 122.644 119.914 0.400 0.000 2.483 72 V HA 0.947 5.064 4.120 -0.004 0.000 0.295 72 V C 0.092 176.316 176.094 0.217 0.000 1.035 72 V CA -0.362 62.112 62.300 0.290 0.000 0.896 72 V CB 1.414 33.362 31.823 0.208 0.000 0.986 72 V HN 0.925 nan 8.190 nan 0.000 0.447 73 G N 3.207 112.105 108.800 0.163 0.000 2.601 73 G HA2 0.467 4.425 3.960 -0.004 0.000 0.291 73 G HA3 0.467 4.425 3.960 -0.004 0.000 0.291 73 G C -1.599 173.350 174.900 0.082 0.000 1.456 73 G CA -0.897 44.271 45.100 0.113 0.000 0.804 73 G HN 0.518 nan 8.290 nan 0.000 0.499 74 K N -0.145 120.292 120.400 0.062 0.000 2.205 74 K HA 0.557 4.875 4.320 -0.004 0.000 0.279 74 K C -0.783 175.825 176.600 0.012 0.000 1.027 74 K CA -0.455 55.868 56.287 0.060 0.000 0.932 74 K CB 2.038 34.569 32.500 0.051 0.000 1.032 74 K HN 0.159 nan 8.250 nan 0.000 0.466 75 V N 3.396 123.319 119.914 0.016 0.000 2.398 75 V HA 0.082 4.200 4.120 -0.004 0.000 0.282 75 V C 0.080 176.235 176.094 0.102 0.000 1.014 75 V CA -0.377 61.858 62.300 -0.107 0.000 0.838 75 V CB 0.689 32.187 31.823 -0.543 0.000 1.018 75 V HN 1.040 nan 8.190 nan 0.000 0.432 76 E N 3.932 124.196 120.200 0.107 0.000 2.553 76 E HA -0.239 4.108 4.350 -0.004 0.000 0.264 76 E C 1.117 177.762 176.600 0.076 0.000 1.068 76 E CA 0.969 57.476 56.400 0.178 0.000 0.774 76 E CB -1.110 28.828 29.700 0.397 0.000 1.349 76 E HN 1.645 nan 8.360 nan 0.000 0.404 77 G N -1.389 107.422 108.800 0.018 0.000 2.253 77 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.251 77 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.251 77 G C -0.092 174.748 174.900 -0.099 0.000 0.998 77 G CA 0.399 45.446 45.100 -0.088 0.000 0.621 77 G HN 0.361 nan 8.290 nan 0.000 0.524 78 Y N 1.789 122.180 120.300 0.153 0.000 2.313 78 Y HA 0.528 5.076 4.550 -0.004 0.000 0.332 78 Y C 0.988 176.963 175.900 0.125 0.000 1.071 78 Y CA 0.001 58.201 58.100 0.166 0.000 1.169 78 Y CB 1.416 40.040 38.460 0.274 0.000 1.192 78 Y HN 0.012 nan 8.280 nan 0.000 0.487 79 T N 4.868 119.587 114.554 0.274 0.000 2.729 79 T HA 0.475 4.822 4.350 -0.004 0.000 0.296 79 T C -0.251 174.581 174.700 0.219 0.000 0.928 79 T CA -0.541 61.674 62.100 0.191 0.000 1.045 79 T CB -0.238 68.714 68.868 0.141 0.000 0.902 79 T HN 0.532 nan 8.240 nan 0.000 0.500 80 V N 0.849 120.877 119.914 0.191 0.000 3.160 80 V HA 0.722 4.840 4.120 -0.004 0.000 0.310 80 V C -0.810 175.402 176.094 0.197 0.000 1.181 80 V CA -1.543 60.878 62.300 0.202 0.000 1.047 80 V CB 1.484 33.444 31.823 0.228 0.000 1.068 80 V HN 0.511 nan 8.190 nan 0.000 0.441 81 I N 2.320 123.030 120.570 0.232 0.000 2.452 81 I HA 0.457 4.625 4.170 -0.004 0.000 0.287 81 I C 1.466 177.723 176.117 0.233 0.000 1.079 81 I CA 0.476 61.950 61.300 0.290 0.000 1.387 81 I CB 0.751 38.961 38.000 0.351 0.000 1.404 81 I HN 0.650 nan 8.210 nan 0.000 0.522 82 R N 2.411 123.049 120.500 0.230 0.000 2.254 82 R HA 0.266 4.604 4.340 -0.004 0.000 0.193 82 R C 0.333 176.751 176.300 0.196 0.000 0.929 82 R CA 0.167 56.367 56.100 0.166 0.000 1.038 82 R CB 0.441 30.805 30.300 0.106 0.000 1.009 82 R HN 0.580 nan 8.270 nan 0.000 0.512 83 S N 0.220 116.058 115.700 0.229 0.000 2.541 83 S HA 0.603 5.071 4.470 -0.004 0.000 0.271 83 S C -1.562 173.119 174.600 0.135 0.000 1.133 83 S CA -0.677 57.640 58.200 0.195 0.000 0.876 83 S CB 1.234 64.539 63.200 0.175 0.000 1.105 83 S HN 0.046 nan 8.310 nan 0.000 0.470 84 L N 2.424 123.702 121.223 0.091 0.000 2.409 84 L HA 0.674 5.012 4.340 -0.004 0.000 0.262 84 L C -0.933 175.925 176.870 -0.020 0.000 0.992 84 L CA -0.617 54.173 54.840 -0.083 0.000 0.817 84 L CB 2.775 44.649 42.059 -0.308 0.000 1.350 84 L HN 0.629 nan 8.230 nan 0.000 0.411 85 T N 1.723 116.141 114.554 -0.228 0.000 2.991 85 T HA 0.542 4.890 4.350 -0.004 0.000 0.303 85 T C -1.065 173.510 174.700 -0.209 0.000 1.015 85 T CA -0.365 61.686 62.100 -0.083 0.000 1.007 85 T CB 0.950 69.767 68.868 -0.085 0.000 1.034 85 T HN 0.120 nan 8.240 nan 0.000 0.446 86 F N 2.688 122.784 119.950 0.244 0.000 2.375 86 F HA 0.507 5.030 4.527 -0.007 0.000 0.361 86 F C 0.491 176.460 175.800 0.282 0.000 1.117 86 F CA -0.938 57.217 58.000 0.257 0.000 1.037 86 F CB 1.454 40.621 39.000 0.278 0.000 1.192 86 F HN 0.235 nan 8.300 nan 0.000 0.452 87 K N 2.847 123.435 120.400 0.314 0.000 2.185 87 K HA 0.561 4.879 4.320 -0.004 0.000 0.269 87 K C -0.088 176.639 176.600 0.211 0.000 0.987 87 K CA -0.360 56.052 56.287 0.207 0.000 0.865 87 K CB 1.165 33.721 32.500 0.092 0.000 1.090 87 K HN 0.760 nan 8.250 nan 0.000 0.450 88 T N -0.418 114.241 114.554 0.175 0.000 2.841 88 T HA 0.208 4.556 4.350 -0.004 0.000 0.276 88 T C 0.938 175.598 174.700 -0.066 0.000 1.003 88 T CA -0.776 61.370 62.100 0.078 0.000 0.995 88 T CB 0.785 69.759 68.868 0.177 0.000 1.260 88 T HN 0.677 nan 8.240 nan 0.000 0.581 89 N N 0.059 118.612 118.700 -0.245 0.000 2.461 89 N HA 0.014 4.752 4.740 -0.004 0.000 0.188 89 N C 0.745 176.186 175.510 -0.114 0.000 1.134 89 N CA 0.025 52.929 53.050 -0.243 0.000 0.878 89 N CB 0.003 38.204 38.487 -0.477 0.000 0.972 89 N HN 0.406 nan 8.380 nan 0.000 0.456 90 K N -0.214 120.151 120.400 -0.058 0.000 2.403 90 K HA 0.131 4.449 4.320 -0.004 0.000 0.199 90 K C 0.793 177.367 176.600 -0.044 0.000 1.199 90 K CA 0.537 56.812 56.287 -0.021 0.000 0.924 90 K CB 0.866 33.383 32.500 0.029 0.000 1.137 90 K HN 0.621 nan 8.250 nan 0.000 0.510 91 Q N -1.005 118.754 119.800 -0.068 0.000 2.841 91 Q HA 0.308 4.645 4.340 -0.004 0.000 0.309 91 Q C -1.467 174.376 176.000 -0.262 0.000 0.868 91 Q CA -0.721 54.963 55.803 -0.199 0.000 0.760 91 Q CB 1.026 29.569 28.738 -0.325 0.000 1.454 91 Q HN -0.165 nan 8.270 nan 0.000 0.449 92 T N 1.407 115.768 114.554 -0.321 0.000 2.824 92 T HA 0.553 4.901 4.350 -0.004 0.000 0.280 92 T C -1.506 172.970 174.700 -0.374 0.000 0.995 92 T CA -0.245 61.731 62.100 -0.206 0.000 1.009 92 T CB 0.326 69.129 68.868 -0.108 0.000 0.955 92 T HN 0.364 nan 8.240 nan 0.000 0.452 93 Y N 1.681 122.072 120.300 0.152 0.000 2.388 93 Y HA 0.606 5.153 4.550 -0.004 0.000 0.328 93 Y C 0.879 176.904 175.900 0.208 0.000 0.963 93 Y CA -0.228 58.018 58.100 0.244 0.000 1.240 93 Y CB 1.368 40.053 38.460 0.375 0.000 1.118 93 Y HN 1.110 nan 8.280 nan 0.000 0.484 94 G N 3.270 111.938 108.800 -0.220 0.000 2.331 94 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.479 94 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.479 94 G C -3.107 171.539 174.900 -0.422 0.000 1.262 94 G CA -1.378 43.273 45.100 -0.749 0.000 1.029 94 G HN 0.388 nan 8.290 nan 0.000 0.487 95 P HA 0.507 nan 4.420 nan 0.000 0.274 95 P C -1.501 175.531 177.300 -0.447 0.000 1.231 95 P CA 0.052 62.994 63.100 -0.264 0.000 0.790 95 P CB 0.509 32.149 31.700 -0.100 0.000 0.951 96 Y N 0.428 120.699 120.300 -0.047 0.000 2.331 96 Y HA 0.577 5.124 4.550 -0.005 0.000 0.334 96 Y C 1.155 177.043 175.900 -0.019 0.000 0.960 96 Y CA 0.260 58.195 58.100 -0.275 0.000 1.130 96 Y CB 1.946 40.031 38.460 -0.625 0.000 1.164 96 Y HN 0.916 nan 8.280 nan 0.000 0.458 97 G N 0.383 109.335 108.800 0.253 0.000 2.352 97 G HA2 -0.028 3.930 3.960 -0.004 0.000 0.324 97 G HA3 -0.028 3.930 3.960 -0.004 0.000 0.324 97 G C -1.859 173.134 174.900 0.154 0.000 1.249 97 G CA -1.034 44.259 45.100 0.322 0.000 1.053 97 G HN 0.481 nan 8.290 nan 0.000 0.492 98 V N 1.543 121.521 119.914 0.106 0.000 2.368 98 V HA 0.488 4.606 4.120 -0.004 0.000 0.266 98 V C 1.245 177.270 176.094 -0.114 0.000 1.045 98 V CA 0.572 62.870 62.300 -0.002 0.000 0.899 98 V CB 0.783 32.603 31.823 -0.005 0.000 1.006 98 V HN 1.365 nan 8.190 nan 0.000 0.470 99 T N 1.246 115.635 114.554 -0.275 0.000 3.783 99 T HA 0.341 4.689 4.350 -0.004 0.000 0.262 99 T C 0.064 174.144 174.700 -1.034 0.000 1.381 99 T CA -0.559 61.074 62.100 -0.779 0.000 1.155 99 T CB -0.804 67.701 68.868 -0.605 0.000 1.256 99 T HN 0.524 nan 8.240 nan 0.000 0.807 100 N N 0.672 119.005 118.700 -0.612 0.000 2.235 100 N HA 0.736 5.474 4.740 -0.004 0.000 0.293 100 N C 0.379 175.901 175.510 0.019 0.000 1.083 100 N CA 0.107 52.986 53.050 -0.286 0.000 0.801 100 N CB 2.160 40.568 38.487 -0.132 0.000 1.559 100 N HN 0.686 nan 8.380 nan 0.000 0.472 101 G N 0.093 108.991 108.800 0.164 0.000 2.384 101 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.200 101 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.200 101 G C -1.208 173.880 174.900 0.312 0.000 1.205 101 G CA -0.748 44.488 45.100 0.227 0.000 1.116 101 G HN 0.484 nan 8.290 nan 0.000 0.547 102 T N 4.545 119.234 114.554 0.224 0.000 2.749 102 T HA 0.596 4.944 4.350 -0.004 0.000 0.295 102 T C -2.082 172.617 174.700 -0.001 0.000 0.936 102 T CA -0.285 61.885 62.100 0.117 0.000 1.060 102 T CB 1.742 70.665 68.868 0.091 0.000 0.904 102 T HN 0.570 nan 8.240 nan 0.000 0.500 103 P HA 0.481 nan 4.420 nan 0.000 0.281 103 P C -1.051 176.136 177.300 -0.188 0.000 1.249 103 P CA -0.586 62.140 63.100 -0.623 0.000 0.810 103 P CB 0.743 32.000 31.700 -0.737 0.000 1.008 104 F N -1.368 118.419 119.950 -0.272 0.000 2.626 104 F HA 0.760 5.284 4.527 -0.005 0.000 0.311 104 F C -1.280 174.446 175.800 -0.123 0.000 1.088 104 F CA -1.069 56.841 58.000 -0.150 0.000 0.949 104 F CB 1.647 40.583 39.000 -0.107 0.000 1.322 104 F HN 0.438 nan 8.300 nan 0.000 0.461 105 S N 2.377 118.140 115.700 0.105 0.000 2.543 105 S HA 0.670 5.138 4.470 -0.004 0.000 0.273 105 S C -2.074 172.591 174.600 0.109 0.000 1.152 105 S CA -0.688 57.520 58.200 0.012 0.000 0.910 105 S CB 1.681 64.836 63.200 -0.074 0.000 1.105 105 S HN 1.265 nan 8.310 nan 0.000 0.465 106 L N 2.724 124.020 121.223 0.122 0.000 2.408 106 L HA 0.618 4.956 4.340 -0.004 0.000 0.257 106 L C -3.007 173.920 176.870 0.094 0.000 1.053 106 L CA -1.638 53.271 54.840 0.116 0.000 0.922 106 L CB 0.959 43.112 42.059 0.157 0.000 1.261 106 L HN 0.446 nan 8.230 nan 0.000 0.458 107 P HA 0.388 nan 4.420 nan 0.000 0.284 107 P C -0.853 176.493 177.300 0.076 0.000 1.253 107 P CA -0.005 63.133 63.100 0.064 0.000 0.800 107 P CB 1.108 32.832 31.700 0.040 0.000 0.961 108 I N 2.081 122.708 120.570 0.095 0.000 2.382 108 I HA 0.237 4.405 4.170 -0.004 0.000 0.286 108 I C 1.393 177.569 176.117 0.099 0.000 1.002 108 I CA -0.260 61.101 61.300 0.102 0.000 1.135 108 I CB 1.921 40.003 38.000 0.137 0.000 1.288 108 I HN 0.428 nan 8.210 nan 0.000 0.448 109 E N 4.421 124.667 120.200 0.076 0.000 2.086 109 E HA -0.038 4.310 4.350 -0.004 0.000 0.190 109 E C 0.205 176.853 176.600 0.080 0.000 0.975 109 E CA 0.781 57.223 56.400 0.070 0.000 0.813 109 E CB 0.451 30.180 29.700 0.048 0.000 0.768 109 E HN 0.615 nan 8.360 nan 0.000 0.457 110 N N -1.023 117.720 118.700 0.071 0.000 2.369 110 N HA 0.454 5.192 4.740 -0.004 0.000 0.287 110 N C -1.146 174.397 175.510 0.055 0.000 1.067 110 N CA 0.496 53.583 53.050 0.062 0.000 0.888 110 N CB 2.058 40.568 38.487 0.040 0.000 1.616 110 N HN 0.268 nan 8.380 nan 0.000 0.482 111 G N 0.718 109.547 108.800 0.049 0.000 2.354 111 G HA2 0.170 4.127 3.960 -0.004 0.000 0.582 111 G HA3 0.170 4.127 3.960 -0.004 0.000 0.582 111 G C -2.153 172.786 174.900 0.066 0.000 1.316 111 G CA -0.836 44.290 45.100 0.044 0.000 0.995 111 G HN 0.539 nan 8.290 nan 0.000 0.573 112 L N -0.388 120.877 121.223 0.071 0.000 2.409 112 L HA 0.629 4.966 4.340 -0.004 0.000 0.262 112 L C 0.146 177.092 176.870 0.125 0.000 0.992 112 L CA -1.051 53.855 54.840 0.111 0.000 0.817 112 L CB 2.352 44.460 42.059 0.082 0.000 1.350 112 L HN 0.568 nan 8.230 nan 0.000 0.411 113 I N 2.251 122.917 120.570 0.160 0.000 2.441 113 I HA 0.105 4.273 4.170 -0.004 0.000 0.287 113 I C 0.731 176.937 176.117 0.149 0.000 1.049 113 I CA -0.117 61.254 61.300 0.119 0.000 1.381 113 I CB 1.321 39.388 38.000 0.113 0.000 1.409 113 I HN 0.455 nan 8.210 nan 0.000 0.523 114 V N 2.230 122.222 119.914 0.130 0.000 3.199 114 V HA 0.701 4.819 4.120 -0.004 0.000 0.331 114 V C 0.199 176.356 176.094 0.104 0.000 1.446 114 V CA 0.000 62.394 62.300 0.156 0.000 1.120 114 V CB -0.004 31.874 31.823 0.093 0.000 1.051 114 V HN 0.876 nan 8.190 nan 0.000 0.495 115 G N -0.192 108.677 108.800 0.116 0.000 2.387 115 G HA2 0.593 4.551 3.960 -0.004 0.000 0.294 115 G HA3 0.593 4.551 3.960 -0.004 0.000 0.294 115 G C -1.974 173.017 174.900 0.151 0.000 1.509 115 G CA -0.577 44.574 45.100 0.085 0.000 0.806 115 G HN 0.116 nan 8.290 nan 0.000 0.546 116 F N 0.334 120.594 119.950 0.515 0.000 2.591 116 F HA 0.729 5.260 4.527 0.007 0.000 0.309 116 F C 0.227 176.314 175.800 0.479 0.000 1.098 116 F CA -0.705 57.625 58.000 0.551 0.000 0.937 116 F CB 3.056 42.375 39.000 0.533 0.000 1.250 116 F HN 0.708 nan 8.300 nan 0.000 0.447 117 K N 1.126 121.772 120.400 0.410 0.000 2.512 117 K HA 0.993 5.311 4.320 -0.004 0.000 0.263 117 K C -0.753 175.477 176.600 -0.617 0.000 0.966 117 K CA -0.978 55.158 56.287 -0.252 0.000 0.851 117 K CB 2.813 35.321 32.500 0.013 0.000 1.395 117 K HN 0.856 nan 8.250 nan 0.000 0.440 118 G N -0.052 107.938 108.800 -1.349 0.000 2.452 118 G HA2 0.339 4.297 3.960 -0.004 0.000 0.224 118 G HA3 0.339 4.297 3.960 -0.004 0.000 0.224 118 G C -1.640 172.818 174.900 -0.736 0.000 1.208 118 G CA -0.123 44.544 45.100 -0.723 0.000 0.946 118 G HN 0.766 nan 8.290 nan 0.000 0.481 119 S N -0.843 114.524 115.700 -0.555 0.000 2.543 119 S HA 0.715 5.182 4.470 -0.004 0.000 0.273 119 S C -1.557 172.914 174.600 -0.216 0.000 1.152 119 S CA -0.618 57.359 58.200 -0.372 0.000 0.910 119 S CB 0.976 63.763 63.200 -0.688 0.000 1.105 119 S HN 0.792 nan 8.310 nan 0.000 0.465 120 I N 3.862 124.365 120.570 -0.112 0.000 2.533 120 I HA 0.575 4.742 4.170 -0.004 0.000 0.290 120 I C 0.798 176.598 176.117 -0.528 0.000 1.056 120 I CA -0.707 60.460 61.300 -0.223 0.000 1.057 120 I CB 2.155 40.071 38.000 -0.139 0.000 1.240 120 I HN 0.793 nan 8.210 nan 0.000 0.423 121 G N 3.379 111.717 108.800 -0.770 0.000 3.069 121 G HA2 0.168 4.126 3.960 -0.004 0.000 0.205 121 G HA3 0.168 4.126 3.960 -0.004 0.000 0.205 121 G C 0.615 174.755 174.900 -1.267 0.000 1.771 121 G CA 0.145 44.291 45.100 -1.591 0.000 0.739 121 G HN 0.562 nan 8.290 nan 0.000 0.784 122 Y N -1.068 118.692 120.300 -0.900 0.000 2.263 122 Y HA 0.107 4.656 4.550 -0.003 0.000 0.292 122 Y C 1.055 176.406 175.900 -0.914 0.000 1.130 122 Y CA 0.082 57.609 58.100 -0.956 0.000 1.179 122 Y CB 0.238 37.754 38.460 -1.574 0.000 0.998 122 Y HN 0.128 nan 8.280 nan 0.000 0.532 123 W N -1.012 120.287 121.300 -0.002 0.000 3.060 123 W HA 0.365 5.023 4.660 -0.005 0.000 0.346 123 W C -1.196 175.259 176.519 -0.106 0.000 1.194 123 W CA -1.726 55.630 57.345 0.019 0.000 1.105 123 W CB 0.542 30.083 29.460 0.134 0.000 1.487 123 W HN -0.445 nan 8.180 nan 0.000 0.592 124 L N 2.903 124.240 121.223 0.191 0.000 2.456 124 L HA 0.099 4.437 4.340 -0.004 0.000 0.277 124 L C 1.023 177.954 176.870 0.101 0.000 1.124 124 L CA 0.805 55.692 54.840 0.078 0.000 0.880 124 L CB -0.205 41.904 42.059 0.083 0.000 1.192 124 L HN 0.236 nan 8.230 nan 0.000 0.463 125 D N 4.694 125.072 120.400 -0.037 0.000 2.123 125 D HA -0.062 4.576 4.640 -0.004 0.000 0.200 125 D C -0.258 176.106 176.300 0.107 0.000 0.976 125 D CA 1.878 55.872 54.000 -0.010 0.000 0.831 125 D CB 0.030 40.734 40.800 -0.160 0.000 0.974 125 D HN 0.643 nan 8.370 nan 0.000 0.469 126 Y N -1.720 118.659 120.300 0.132 0.000 2.814 126 Y HA 0.449 4.996 4.550 -0.005 0.000 0.348 126 Y C -1.587 174.440 175.900 0.213 0.000 1.245 126 Y CA -2.012 56.147 58.100 0.098 0.000 1.086 126 Y CB 0.527 38.966 38.460 -0.036 0.000 1.373 126 Y HN -0.118 nan 8.280 nan 0.000 0.451 127 F N -1.110 118.975 119.950 0.225 0.000 2.719 127 F HA 0.888 5.411 4.527 -0.006 0.000 0.309 127 F C -1.603 174.274 175.800 0.127 0.000 1.138 127 F CA -0.936 57.164 58.000 0.168 0.000 0.943 127 F CB 1.635 40.764 39.000 0.215 0.000 1.304 127 F HN 0.594 nan 8.300 nan 0.000 0.445 128 S N 1.392 117.212 115.700 0.201 0.000 2.671 128 S HA 0.823 5.291 4.470 -0.004 0.000 0.299 128 S C -1.149 173.584 174.600 0.222 0.000 1.116 128 S CA -0.826 57.385 58.200 0.018 0.000 0.912 128 S CB 1.950 65.108 63.200 -0.069 0.000 1.130 128 S HN 0.606 nan 8.310 nan 0.000 0.501 129 I N 1.785 122.387 120.570 0.053 0.000 2.498 129 I HA 0.349 4.516 4.170 -0.004 0.000 0.290 129 I C -1.478 174.631 176.117 -0.013 0.000 1.032 129 I CA -0.632 60.681 61.300 0.022 0.000 1.073 129 I CB 1.417 39.439 38.000 0.036 0.000 1.251 129 I HN 0.547 nan 8.210 nan 0.000 0.426 130 Y N 6.237 126.475 120.300 -0.104 0.000 2.335 130 Y HA 0.461 5.001 4.550 -0.017 0.000 0.331 130 Y C -0.034 175.838 175.900 -0.047 0.000 1.094 130 Y CA -0.078 57.987 58.100 -0.059 0.000 1.253 130 Y CB 0.766 39.200 38.460 -0.043 0.000 1.203 130 Y HN 0.282 nan 8.280 nan 0.000 0.508 131 L N 2.782 124.058 121.223 0.089 0.000 2.346 131 L HA 0.740 5.078 4.340 -0.004 0.000 0.274 131 L C -0.209 176.699 176.870 0.064 0.000 1.007 131 L CA -0.642 54.239 54.840 0.068 0.000 0.818 131 L CB 2.092 44.172 42.059 0.035 0.000 1.284 131 L HN 0.623 nan 8.230 nan 0.000 0.424 132 S N 1.481 117.218 115.700 0.061 0.000 2.578 132 S HA 0.586 5.054 4.470 -0.004 0.000 0.272 132 S C -1.005 173.616 174.600 0.034 0.000 1.145 132 S CA -0.637 57.589 58.200 0.043 0.000 0.835 132 S CB 1.133 64.361 63.200 0.046 0.000 1.104 132 S HN 0.459 nan 8.310 nan 0.000 0.458 133 L N 0.000 121.234 121.223 0.019 0.000 2.949 133 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 133 L CA 0.000 54.844 54.840 0.007 0.000 0.813 133 L CB 0.000 42.060 42.059 0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502