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 3d7a_1_A DATA FIRST_RESID 2 DATA SEQUENCE MTMFEEVEVE AYVYPTEDIR KVKKAMLNLI PGLQFEAFDK GEYVILVGRT DATA SEQUENCE KDKRALQRLY ELFRGQQILD TARMMLEEGY FGEEIIIKVH KQVAYVGKVN DATA SEQUENCE FNEDSPLGPI TITIRTKEPQ KLMKWLAPRT KDGVPIE 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.157 176.300 -0.238 0.000 1.140 2 M CA 0.000 55.203 55.300 -0.161 0.000 0.988 2 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 3 T N 0.823 115.207 114.554 -0.284 0.000 2.937 3 T HA 0.271 4.619 4.350 -0.004 0.000 0.316 3 T C 0.662 175.110 174.700 -0.421 0.000 1.079 3 T CA 0.503 62.332 62.100 -0.452 0.000 1.131 3 T CB 0.324 68.881 68.868 -0.518 0.000 1.000 3 T HN 0.603 nan 8.240 nan 0.000 0.549 4 M N 3.420 122.699 119.600 -0.534 0.000 2.333 4 M HA 0.289 4.767 4.480 -0.004 0.000 0.257 4 M C -0.718 175.547 176.300 -0.058 0.000 1.078 4 M CA -0.062 55.073 55.300 -0.274 0.000 1.005 4 M CB 0.245 32.671 32.600 -0.291 0.000 1.444 4 M HN 0.616 nan 8.290 nan 0.000 0.496 5 F N -2.897 117.001 119.950 -0.086 0.000 2.686 5 F HA 0.543 5.068 4.527 -0.003 0.000 0.311 5 F C 0.410 176.195 175.800 -0.025 0.000 1.128 5 F CA -1.066 56.914 58.000 -0.033 0.000 0.946 5 F CB 0.748 39.744 39.000 -0.007 0.000 1.336 5 F HN -0.278 nan 8.300 nan 0.000 0.457 6 E N 0.258 120.593 120.200 0.224 0.000 2.099 6 E HA 0.126 4.473 4.350 -0.004 0.000 0.191 6 E C -0.404 176.330 176.600 0.224 0.000 0.962 6 E CA 0.791 57.264 56.400 0.122 0.000 0.826 6 E CB 0.466 30.221 29.700 0.092 0.000 0.788 6 E HN 0.774 nan 8.360 nan 0.000 0.461 7 E N -0.309 120.077 120.200 0.309 0.000 2.392 7 E HA 0.377 4.725 4.350 -0.004 0.000 0.279 7 E C -1.733 174.946 176.600 0.132 0.000 0.964 7 E CA -0.427 56.110 56.400 0.228 0.000 0.777 7 E CB 2.377 32.149 29.700 0.121 0.000 1.249 7 E HN -0.213 nan 8.360 nan 0.000 0.449 8 V N 2.413 122.351 119.914 0.040 0.000 2.495 8 V HA 0.449 4.566 4.120 -0.004 0.000 0.298 8 V C -0.624 175.465 176.094 -0.008 0.000 1.031 8 V CA -0.602 61.664 62.300 -0.055 0.000 0.871 8 V CB 1.609 33.327 31.823 -0.175 0.000 0.988 8 V HN 0.675 nan 8.190 nan 0.000 0.432 9 E N 3.537 123.743 120.200 0.010 0.000 2.224 9 E HA 0.683 5.031 4.350 -0.004 0.000 0.265 9 E C -1.876 174.750 176.600 0.043 0.000 0.878 9 E CA -0.474 55.946 56.400 0.033 0.000 0.759 9 E CB 2.183 31.915 29.700 0.052 0.000 1.164 9 E HN 0.469 nan 8.360 nan 0.000 0.414 10 V N 3.905 123.853 119.914 0.057 0.000 2.495 10 V HA 0.440 4.558 4.120 -0.004 0.000 0.298 10 V C -0.462 175.708 176.094 0.127 0.000 1.031 10 V CA -0.713 61.636 62.300 0.082 0.000 0.871 10 V CB 1.669 33.543 31.823 0.084 0.000 0.988 10 V HN 0.758 nan 8.190 nan 0.000 0.432 11 E N 2.533 122.800 120.200 0.112 0.000 2.272 11 E HA 0.822 5.170 4.350 -0.004 0.000 0.269 11 E C -0.982 175.677 176.600 0.098 0.000 0.877 11 E CA -0.509 55.970 56.400 0.131 0.000 0.755 11 E CB 2.156 31.921 29.700 0.109 0.000 1.192 11 E HN 0.951 nan 8.360 nan 0.000 0.422 12 A N 2.987 125.892 122.820 0.141 0.000 2.594 12 A HA 0.541 4.859 4.320 -0.004 0.000 0.295 12 A C -1.941 175.778 177.584 0.225 0.000 1.071 12 A CA -0.664 51.430 52.037 0.096 0.000 0.685 12 A CB 0.840 19.886 19.000 0.076 0.000 1.285 12 A HN 0.515 nan 8.150 nan 0.000 0.405 13 Y N 0.352 120.566 120.300 -0.143 0.000 2.310 13 Y HA 0.505 5.052 4.550 -0.004 0.000 0.326 13 Y C 0.187 175.901 175.900 -0.311 0.000 1.151 13 Y CA -1.331 56.573 58.100 -0.326 0.000 1.195 13 Y CB 1.689 39.733 38.460 -0.693 0.000 1.210 13 Y HN 0.346 nan 8.280 nan 0.000 0.483 14 V N 5.373 125.193 119.914 -0.156 0.000 2.326 14 V HA 0.284 4.402 4.120 -0.004 0.000 0.281 14 V C -0.643 175.351 176.094 -0.166 0.000 1.015 14 V CA -1.233 61.004 62.300 -0.104 0.000 0.823 14 V CB -0.068 31.728 31.823 -0.044 0.000 1.009 14 V HN 0.559 nan 8.190 nan 0.000 0.436 15 Y N 5.389 125.739 120.300 0.083 0.000 2.298 15 Y HA 0.259 4.806 4.550 -0.005 0.000 0.329 15 Y C -1.050 174.876 175.900 0.044 0.000 1.293 15 Y CA -1.625 56.526 58.100 0.084 0.000 1.388 15 Y CB 0.465 38.967 38.460 0.070 0.000 1.309 15 Y HN 0.403 nan 8.280 nan 0.000 0.544 16 P HA -0.199 nan 4.420 nan 0.000 0.216 16 P C 1.255 178.603 177.300 0.081 0.000 1.153 16 P CA 2.544 65.708 63.100 0.107 0.000 0.858 16 P CB -0.086 31.672 31.700 0.097 0.000 0.789 17 T N -4.460 110.149 114.554 0.092 0.000 3.160 17 T HA 0.042 4.389 4.350 -0.004 0.000 0.257 17 T C 0.622 175.346 174.700 0.040 0.000 1.147 17 T CA 0.220 62.349 62.100 0.049 0.000 1.064 17 T CB -0.539 68.348 68.868 0.030 0.000 0.949 17 T HN 0.154 nan 8.240 nan 0.000 0.526 18 E N 1.300 121.540 120.200 0.067 0.000 2.318 18 E HA 0.229 4.576 4.350 -0.004 0.000 0.265 18 E C -0.742 175.860 176.600 0.003 0.000 1.069 18 E CA -0.677 55.742 56.400 0.032 0.000 0.893 18 E CB 0.621 30.358 29.700 0.062 0.000 1.076 18 E HN 0.225 nan 8.360 nan 0.000 0.414 19 D N 2.032 122.416 120.400 -0.026 0.000 2.317 19 D HA 0.079 4.717 4.640 -0.004 0.000 0.234 19 D C 0.711 176.986 176.300 -0.041 0.000 1.112 19 D CA -0.042 53.939 54.000 -0.031 0.000 0.840 19 D CB 1.099 41.876 40.800 -0.039 0.000 1.078 19 D HN 0.455 nan 8.370 nan 0.000 0.486 20 I N 4.071 124.613 120.570 -0.048 0.000 2.286 20 I HA -0.252 3.916 4.170 -0.004 0.000 0.248 20 I C 2.203 178.255 176.117 -0.107 0.000 1.115 20 I CA 1.027 62.279 61.300 -0.080 0.000 1.392 20 I CB 0.247 38.193 38.000 -0.091 0.000 1.065 20 I HN 0.337 nan 8.210 nan 0.000 0.418 21 R N 0.516 120.972 120.500 -0.073 0.000 2.096 21 R HA -0.182 4.156 4.340 -0.004 0.000 0.235 21 R C 2.265 178.565 176.300 -0.001 0.000 1.127 21 R CA 1.512 57.579 56.100 -0.055 0.000 0.968 21 R CB -0.199 30.090 30.300 -0.018 0.000 0.861 21 R HN 0.354 nan 8.270 nan 0.000 0.440 22 K N -0.024 120.390 120.400 0.023 0.000 2.103 22 K HA -0.058 4.259 4.320 -0.004 0.000 0.204 22 K C 2.008 178.668 176.600 0.101 0.000 1.052 22 K CA 1.139 57.494 56.287 0.112 0.000 0.945 22 K CB 0.070 32.514 32.500 -0.094 0.000 0.722 22 K HN 0.002 nan 8.250 nan 0.000 0.443 23 V N 1.816 121.728 119.914 -0.004 0.000 2.358 23 V HA -0.232 3.886 4.120 -0.004 0.000 0.246 23 V C 2.013 178.102 176.094 -0.007 0.000 1.047 23 V CA 1.608 63.912 62.300 0.007 0.000 1.035 23 V CB -0.386 31.426 31.823 -0.020 0.000 0.658 23 V HN 0.268 nan 8.190 nan 0.000 0.452 24 K N 0.181 120.495 120.400 -0.145 0.000 2.074 24 K HA -0.281 4.036 4.320 -0.004 0.000 0.209 24 K C 2.261 178.887 176.600 0.043 0.000 1.048 24 K CA 1.860 57.982 56.287 -0.275 0.000 0.926 24 K CB -0.205 31.980 32.500 -0.526 0.000 0.713 24 K HN 0.242 nan 8.250 nan 0.000 0.444 25 K N 0.956 121.405 120.400 0.081 0.000 2.026 25 K HA -0.090 4.228 4.320 -0.004 0.000 0.208 25 K C 1.874 178.551 176.600 0.129 0.000 1.048 25 K CA 1.482 57.839 56.287 0.116 0.000 0.929 25 K CB -0.396 32.177 32.500 0.122 0.000 0.713 25 K HN 0.140 nan 8.250 nan 0.000 0.439 26 A N 0.657 123.602 122.820 0.208 0.000 1.892 26 A HA -0.248 4.069 4.320 -0.004 0.000 0.218 26 A C 2.238 179.900 177.584 0.130 0.000 1.188 26 A CA 2.370 54.521 52.037 0.189 0.000 0.631 26 A CB -0.644 18.493 19.000 0.228 0.000 0.822 26 A HN 0.422 nan 8.150 nan 0.000 0.447 27 M N -0.779 118.914 119.600 0.156 0.000 2.086 27 M HA -0.100 4.378 4.480 -0.004 0.000 0.261 27 M C 2.079 178.471 176.300 0.153 0.000 1.067 27 M CA 1.440 56.846 55.300 0.177 0.000 1.116 27 M CB -0.491 32.288 32.600 0.298 0.000 1.348 27 M HN 0.357 nan 8.290 nan 0.000 0.407 28 L N -0.234 121.102 121.223 0.189 0.000 2.201 28 L HA -0.184 4.154 4.340 -0.004 0.000 0.212 28 L C 1.846 178.749 176.870 0.056 0.000 1.105 28 L CA 1.136 56.052 54.840 0.126 0.000 0.775 28 L CB -0.869 41.284 42.059 0.157 0.000 0.913 28 L HN 0.427 nan 8.230 nan 0.000 0.440 29 N N -0.076 118.649 118.700 0.042 0.000 2.205 29 N HA -0.183 4.554 4.740 -0.004 0.000 0.186 29 N C 1.743 177.243 175.510 -0.016 0.000 1.015 29 N CA 0.967 54.017 53.050 0.000 0.000 0.862 29 N CB 0.006 38.484 38.487 -0.014 0.000 0.986 29 N HN 0.307 nan 8.380 nan 0.000 0.429 30 L N -0.137 121.083 121.223 -0.006 0.000 2.269 30 L HA 0.173 4.511 4.340 -0.004 0.000 0.200 30 L C 0.191 177.035 176.870 -0.043 0.000 1.069 30 L CA 0.485 55.302 54.840 -0.038 0.000 0.804 30 L CB 0.295 42.340 42.059 -0.023 0.000 0.987 30 L HN 0.061 nan 8.230 nan 0.000 0.468 31 I N 0.707 121.268 120.570 -0.014 0.000 2.466 31 I HA 0.355 4.523 4.170 -0.004 0.000 0.279 31 I C -2.539 173.570 176.117 -0.013 0.000 1.033 31 I CA -2.181 59.104 61.300 -0.025 0.000 1.123 31 I CB 0.933 38.912 38.000 -0.036 0.000 1.237 31 I HN -0.228 nan 8.210 nan 0.000 0.460 32 P HA 0.320 nan 4.420 nan 0.000 0.274 32 P C 0.849 178.138 177.300 -0.019 0.000 1.231 32 P CA 0.405 63.504 63.100 -0.002 0.000 0.790 32 P CB 0.908 32.610 31.700 0.004 0.000 0.951 33 G N 0.610 109.396 108.800 -0.025 0.000 2.136 33 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.242 33 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.242 33 G C -0.091 174.742 174.900 -0.111 0.000 0.989 33 G CA -0.436 44.638 45.100 -0.042 0.000 0.682 33 G HN 0.419 nan 8.290 nan 0.000 0.522 34 L N 0.619 121.717 121.223 -0.208 0.000 2.490 34 L HA 0.263 4.601 4.340 -0.004 0.000 0.274 34 L C 0.590 177.144 176.870 -0.527 0.000 1.201 34 L CA -0.125 54.466 54.840 -0.415 0.000 0.869 34 L CB 0.543 42.196 42.059 -0.675 0.000 1.123 34 L HN 0.131 nan 8.230 nan 0.000 0.484 35 Q N 3.358 122.927 119.800 -0.386 0.000 2.303 35 Q HA 0.407 4.745 4.340 -0.004 0.000 0.257 35 Q C -0.917 174.901 176.000 -0.303 0.000 0.941 35 Q CA -0.199 55.443 55.803 -0.268 0.000 0.931 35 Q CB 1.329 30.007 28.738 -0.100 0.000 1.215 35 Q HN 0.262 nan 8.270 nan 0.000 0.437 36 F N 1.097 121.060 119.950 0.021 0.000 2.404 36 F HA 0.324 4.848 4.527 -0.005 0.000 0.339 36 F C 0.929 176.719 175.800 -0.017 0.000 1.105 36 F CA -0.428 57.582 58.000 0.017 0.000 1.087 36 F CB 1.265 40.270 39.000 0.010 0.000 1.143 36 F HN 0.303 nan 8.300 nan 0.000 0.491 37 E N 1.325 121.627 120.200 0.171 0.000 2.277 37 E HA 0.797 5.145 4.350 -0.004 0.000 0.266 37 E C -1.183 175.318 176.600 -0.165 0.000 0.901 37 E CA -1.257 55.098 56.400 -0.074 0.000 0.782 37 E CB 2.443 32.060 29.700 -0.139 0.000 1.228 37 E HN 0.618 nan 8.360 nan 0.000 0.424 38 A N 2.279 124.832 122.820 -0.446 0.000 2.393 38 A HA 0.726 5.044 4.320 -0.004 0.000 0.306 38 A C -1.510 175.727 177.584 -0.579 0.000 1.050 38 A CA -0.586 51.260 52.037 -0.319 0.000 0.724 38 A CB 0.564 19.477 19.000 -0.145 0.000 1.248 38 A HN 0.482 nan 8.150 nan 0.000 0.424 39 F N 1.028 120.980 119.950 0.003 0.000 2.518 39 F HA 0.368 4.893 4.527 -0.004 0.000 0.323 39 F C -0.013 175.747 175.800 -0.067 0.000 1.129 39 F CA -0.591 57.397 58.000 -0.021 0.000 0.920 39 F CB 2.032 41.029 39.000 -0.004 0.000 1.160 39 F HN 0.583 nan 8.300 nan 0.000 0.440 40 D N 2.733 123.166 120.400 0.056 0.000 2.348 40 D HA 0.203 4.840 4.640 -0.004 0.000 0.253 40 D C 0.235 176.470 176.300 -0.108 0.000 1.161 40 D CA 0.087 54.059 54.000 -0.046 0.000 0.876 40 D CB 0.937 41.706 40.800 -0.052 0.000 1.160 40 D HN 0.328 nan 8.370 nan 0.000 0.459 41 K N 2.263 122.497 120.400 -0.276 0.000 2.469 41 K HA 0.267 4.585 4.320 -0.004 0.000 0.204 41 K C 1.154 177.489 176.600 -0.441 0.000 1.047 41 K CA 0.212 56.236 56.287 -0.439 0.000 1.072 41 K CB 0.983 32.976 32.500 -0.845 0.000 0.863 41 K HN 0.695 nan 8.250 nan 0.000 0.530 42 G N 2.955 111.580 108.800 -0.293 0.000 5.155 42 G HA2 -0.452 3.506 3.960 -0.004 0.000 0.239 42 G HA3 -0.452 3.506 3.960 -0.004 0.000 0.239 42 G C 0.952 175.741 174.900 -0.184 0.000 1.409 42 G CA 0.599 45.580 45.100 -0.197 0.000 0.927 42 G HN 0.461 nan 8.290 nan 0.000 0.710 43 E N 0.632 120.693 120.200 -0.232 0.000 2.478 43 E HA 0.354 4.701 4.350 -0.004 0.000 0.198 43 E C 0.772 177.417 176.600 0.075 0.000 1.046 43 E CA 0.998 57.370 56.400 -0.045 0.000 0.870 43 E CB -0.235 29.504 29.700 0.065 0.000 0.818 43 E HN 1.268 nan 8.360 nan 0.000 0.527 44 Y N -3.389 116.841 120.300 -0.117 0.000 2.814 44 Y HA 0.550 5.098 4.550 -0.003 0.000 0.348 44 Y C -1.391 174.346 175.900 -0.272 0.000 1.245 44 Y CA -1.653 56.279 58.100 -0.280 0.000 1.086 44 Y CB 0.773 38.847 38.460 -0.644 0.000 1.373 44 Y HN -0.258 nan 8.280 nan 0.000 0.451 45 V N 2.712 122.605 119.914 -0.034 0.000 2.555 45 V HA 0.476 4.593 4.120 -0.004 0.000 0.302 45 V C -0.224 175.903 176.094 0.054 0.000 1.038 45 V CA -0.869 61.417 62.300 -0.025 0.000 0.887 45 V CB 1.802 33.604 31.823 -0.035 0.000 0.991 45 V HN 0.651 nan 8.190 nan 0.000 0.434 46 I N 5.084 125.726 120.570 0.121 0.000 2.325 46 I HA 0.337 4.505 4.170 -0.004 0.000 0.291 46 I C -0.313 175.966 176.117 0.269 0.000 1.019 46 I CA -0.167 61.258 61.300 0.207 0.000 1.302 46 I CB 1.016 39.167 38.000 0.251 0.000 1.401 46 I HN 0.334 nan 8.210 nan 0.000 0.485 47 L N 7.606 128.965 121.223 0.228 0.000 2.272 47 L HA 0.508 4.845 4.340 -0.004 0.000 0.289 47 L C -0.804 176.251 176.870 0.308 0.000 1.032 47 L CA -0.628 54.337 54.840 0.209 0.000 0.810 47 L CB 1.582 43.696 42.059 0.091 0.000 1.205 47 L HN 0.325 nan 8.230 nan 0.000 0.422 48 V N 3.796 123.938 119.914 0.380 0.000 2.409 48 V HA 0.549 4.667 4.120 -0.004 0.000 0.291 48 V C 0.493 176.784 176.094 0.329 0.000 1.020 48 V CA -0.569 61.940 62.300 0.349 0.000 0.848 48 V CB 1.534 33.589 31.823 0.385 0.000 0.990 48 V HN 0.846 nan 8.190 nan 0.000 0.430 49 G N 4.434 113.362 108.800 0.213 0.000 2.379 49 G HA2 0.746 4.703 3.960 -0.004 0.000 0.327 49 G HA3 0.746 4.703 3.960 -0.004 0.000 0.327 49 G C -0.661 174.189 174.900 -0.082 0.000 1.145 49 G CA -0.660 44.376 45.100 -0.107 0.000 0.905 49 G HN 0.620 nan 8.290 nan 0.000 0.466 50 R N 0.284 120.700 120.500 -0.140 0.000 2.673 50 R HA 0.723 5.061 4.340 -0.004 0.000 0.281 50 R C -1.194 175.063 176.300 -0.071 0.000 0.991 50 R CA -0.710 55.355 56.100 -0.059 0.000 0.896 50 R CB 2.711 33.010 30.300 -0.002 0.000 1.201 50 R HN 0.549 nan 8.270 nan 0.000 0.457 51 T N 0.613 115.155 114.554 -0.021 0.000 3.041 51 T HA 0.277 4.625 4.350 -0.004 0.000 0.321 51 T C -0.563 174.186 174.700 0.082 0.000 1.184 51 T CA -0.655 61.450 62.100 0.008 0.000 1.050 51 T CB 1.276 70.140 68.868 -0.007 0.000 1.159 51 T HN 0.580 nan 8.240 nan 0.000 0.469 52 K N 1.888 122.340 120.400 0.087 0.000 2.399 52 K HA 0.167 4.485 4.320 -0.004 0.000 0.204 52 K C 0.004 176.670 176.600 0.111 0.000 1.023 52 K CA -0.467 55.892 56.287 0.121 0.000 1.127 52 K CB 0.421 32.954 32.500 0.056 0.000 0.856 52 K HN 0.469 nan 8.250 nan 0.000 0.514 53 D N 2.769 123.243 120.400 0.122 0.000 2.382 53 D HA -0.057 4.581 4.640 -0.004 0.000 0.259 53 D C 0.989 177.381 176.300 0.154 0.000 1.224 53 D CA 0.270 54.324 54.000 0.089 0.000 0.894 53 D CB 1.018 41.859 40.800 0.069 0.000 1.127 53 D HN 0.198 nan 8.370 nan 0.000 0.487 54 K N 3.580 123.957 120.400 -0.039 0.000 2.362 54 K HA -0.152 4.166 4.320 -0.004 0.000 0.202 54 K C 1.049 177.695 176.600 0.075 0.000 1.045 54 K CA 0.977 57.142 56.287 -0.204 0.000 0.936 54 K CB 0.128 32.465 32.500 -0.271 0.000 0.747 54 K HN 0.286 nan 8.250 nan 0.000 0.467 55 R N 0.092 120.666 120.500 0.124 0.000 2.359 55 R HA 0.196 4.534 4.340 -0.004 0.000 0.231 55 R C 1.715 178.124 176.300 0.182 0.000 0.913 55 R CA 0.366 56.549 56.100 0.138 0.000 1.075 55 R CB 0.325 30.663 30.300 0.062 0.000 1.087 55 R HN 0.300 nan 8.270 nan 0.000 0.515 56 A N 0.895 123.875 122.820 0.267 0.000 2.015 56 A HA -0.060 4.258 4.320 -0.004 0.000 0.219 56 A C 1.779 179.388 177.584 0.041 0.000 1.163 56 A CA 0.927 53.039 52.037 0.124 0.000 0.646 56 A CB -0.124 18.931 19.000 0.091 0.000 0.806 56 A HN 0.231 nan 8.150 nan 0.000 0.448 57 L N -0.793 120.498 121.223 0.112 0.000 2.592 57 L HA 0.023 4.361 4.340 -0.004 0.000 0.227 57 L C 2.264 179.235 176.870 0.168 0.000 1.127 57 L CA 0.330 55.235 54.840 0.108 0.000 0.884 57 L CB -0.075 42.121 42.059 0.229 0.000 1.065 57 L HN 0.419 nan 8.230 nan 0.000 0.457 58 Q N 1.066 120.955 119.800 0.150 0.000 2.119 58 Q HA -0.221 4.117 4.340 -0.004 0.000 0.201 58 Q C 2.188 178.210 176.000 0.036 0.000 0.972 58 Q CA 1.634 57.492 55.803 0.092 0.000 0.847 58 Q CB 0.020 28.793 28.738 0.058 0.000 0.903 58 Q HN 0.170 nan 8.270 nan 0.000 0.433 59 R N -0.345 120.151 120.500 -0.007 0.000 2.075 59 R HA -0.001 4.337 4.340 -0.004 0.000 0.232 59 R C 2.084 178.291 176.300 -0.155 0.000 1.126 59 R CA 1.450 57.516 56.100 -0.058 0.000 0.963 59 R CB -0.609 29.658 30.300 -0.056 0.000 0.858 59 R HN 0.402 nan 8.270 nan 0.000 0.435 60 L N -0.829 120.251 121.223 -0.239 0.000 2.017 60 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 60 L C 2.159 178.617 176.870 -0.687 0.000 1.073 60 L CA 1.679 56.161 54.840 -0.597 0.000 0.745 60 L CB -0.703 40.991 42.059 -0.609 0.000 0.894 60 L HN 0.258 nan 8.230 nan 0.000 0.432 61 Y N 1.207 121.235 120.300 -0.453 0.000 2.102 61 Y HA -0.346 4.201 4.550 -0.005 0.000 0.280 61 Y C 2.503 178.251 175.900 -0.254 0.000 1.178 61 Y CA 2.147 60.019 58.100 -0.381 0.000 1.146 61 Y CB -0.091 38.123 38.460 -0.411 0.000 0.968 61 Y HN 0.223 nan 8.280 nan 0.000 0.504 62 E N -0.320 119.888 120.200 0.012 0.000 2.072 62 E HA -0.145 4.203 4.350 -0.004 0.000 0.190 62 E C 2.224 178.781 176.600 -0.071 0.000 0.982 62 E CA 1.213 57.614 56.400 0.003 0.000 0.803 62 E CB -0.211 29.507 29.700 0.030 0.000 0.755 62 E HN 0.477 nan 8.360 nan 0.000 0.453 63 L N 0.175 121.313 121.223 -0.141 0.000 2.093 63 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 63 L C 2.238 179.120 176.870 0.021 0.000 1.085 63 L CA 0.682 55.462 54.840 -0.101 0.000 0.755 63 L CB -0.323 41.640 42.059 -0.161 0.000 0.904 63 L HN 0.117 nan 8.230 nan 0.000 0.435 64 F N 0.521 120.428 119.950 -0.072 0.000 2.171 64 F HA -0.172 4.352 4.527 -0.005 0.000 0.300 64 F C 2.682 178.419 175.800 -0.106 0.000 1.090 64 F CA 1.145 59.101 58.000 -0.074 0.000 1.293 64 F CB -0.842 38.098 39.000 -0.100 0.000 1.013 64 F HN -0.017 nan 8.300 nan 0.000 0.486 65 R N -0.444 120.073 120.500 0.030 0.000 2.055 65 R HA 0.011 4.349 4.340 -0.004 0.000 0.226 65 R C 2.618 178.908 176.300 -0.017 0.000 1.135 65 R CA 1.122 57.193 56.100 -0.048 0.000 0.959 65 R CB -1.192 29.026 30.300 -0.138 0.000 0.854 65 R HN 0.315 nan 8.270 nan 0.000 0.431 66 G N 0.526 109.319 108.800 -0.011 0.000 2.432 66 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.219 66 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.219 66 G C 1.201 176.104 174.900 0.005 0.000 1.135 66 G CA 0.322 45.418 45.100 -0.005 0.000 0.767 66 G HN 0.316 nan 8.290 nan 0.000 0.550 67 Q N -0.480 119.334 119.800 0.024 0.000 2.472 67 Q HA 0.071 4.409 4.340 -0.004 0.000 0.208 67 Q C 0.377 176.393 176.000 0.028 0.000 0.958 67 Q CA 0.056 55.877 55.803 0.030 0.000 0.932 67 Q CB 0.106 28.877 28.738 0.054 0.000 1.007 67 Q HN 0.538 nan 8.270 nan 0.000 0.508 68 Q N -0.072 119.741 119.800 0.022 0.000 2.463 68 Q HA -0.181 4.157 4.340 -0.004 0.000 0.299 68 Q C -0.025 175.980 176.000 0.007 0.000 1.353 68 Q CA 0.601 56.407 55.803 0.005 0.000 0.828 68 Q CB -1.970 26.765 28.738 -0.004 0.000 1.157 68 Q HN 0.593 nan 8.270 nan 0.000 0.436 69 I N -4.147 116.438 120.570 0.026 0.000 3.569 69 I HA 0.175 4.342 4.170 -0.004 0.000 0.334 69 I C 1.022 177.090 176.117 -0.082 0.000 1.570 69 I CA -0.579 60.726 61.300 0.009 0.000 1.082 69 I CB 0.077 38.130 38.000 0.088 0.000 1.323 69 I HN 0.127 nan 8.210 nan 0.000 0.489 70 L N 0.609 121.777 121.223 -0.093 0.000 2.083 70 L HA -0.133 4.205 4.340 -0.004 0.000 0.209 70 L C 1.993 178.748 176.870 -0.192 0.000 1.083 70 L CA 1.505 56.249 54.840 -0.160 0.000 0.752 70 L CB -0.413 41.576 42.059 -0.116 0.000 0.899 70 L HN 0.399 nan 8.230 nan 0.000 0.433 71 D N -0.773 119.543 120.400 -0.140 0.000 2.097 71 D HA -0.133 4.504 4.640 -0.004 0.000 0.197 71 D C 2.183 178.370 176.300 -0.189 0.000 0.984 71 D CA 1.668 55.585 54.000 -0.139 0.000 0.826 71 D CB -0.260 40.483 40.800 -0.095 0.000 0.973 71 D HN 0.212 nan 8.370 nan 0.000 0.460 72 T N 0.946 115.388 114.554 -0.186 0.000 2.746 72 T HA -0.101 4.247 4.350 -0.004 0.000 0.267 72 T C 2.026 176.425 174.700 -0.502 0.000 1.039 72 T CA 1.471 63.416 62.100 -0.258 0.000 1.142 72 T CB -0.319 68.478 68.868 -0.119 0.000 0.866 72 T HN 0.179 nan 8.240 nan 0.000 0.444 73 A N 1.910 124.428 122.820 -0.502 0.000 1.883 73 A HA -0.171 4.146 4.320 -0.004 0.000 0.217 73 A C 2.274 179.506 177.584 -0.587 0.000 1.186 73 A CA 2.107 53.673 52.037 -0.785 0.000 0.624 73 A CB -0.574 17.615 19.000 -1.351 0.000 0.822 73 A HN 0.321 nan 8.150 nan 0.000 0.444 74 R N -0.297 119.961 120.500 -0.404 0.000 2.081 74 R HA -0.085 4.253 4.340 -0.004 0.000 0.235 74 R C 2.177 178.332 176.300 -0.242 0.000 1.131 74 R CA 2.119 58.062 56.100 -0.263 0.000 0.960 74 R CB -0.690 29.497 30.300 -0.188 0.000 0.856 74 R HN 0.622 nan 8.270 nan 0.000 0.436 75 M N -0.862 118.578 119.600 -0.266 0.000 2.117 75 M HA -0.170 4.308 4.480 -0.004 0.000 0.262 75 M C 1.240 177.380 176.300 -0.266 0.000 1.065 75 M CA 1.657 56.821 55.300 -0.228 0.000 1.114 75 M CB 0.023 32.496 32.600 -0.212 0.000 1.361 75 M HN 0.136 nan 8.290 nan 0.000 0.408 76 M N 0.335 119.679 119.600 -0.426 0.000 2.156 76 M HA -0.058 4.419 4.480 -0.004 0.000 0.264 76 M C 2.138 178.293 176.300 -0.241 0.000 1.067 76 M CA 1.456 56.498 55.300 -0.431 0.000 1.131 76 M CB -1.342 30.711 32.600 -0.911 0.000 1.368 76 M HN 0.383 nan 8.290 nan 0.000 0.416 77 L N -0.173 120.922 121.223 -0.214 0.000 2.012 77 L HA -0.222 4.115 4.340 -0.004 0.000 0.210 77 L C 2.598 179.413 176.870 -0.091 0.000 1.073 77 L CA 1.201 55.984 54.840 -0.094 0.000 0.748 77 L CB -0.778 41.244 42.059 -0.063 0.000 0.891 77 L HN 0.300 nan 8.230 nan 0.000 0.431 78 E N 0.319 120.452 120.200 -0.113 0.000 2.051 78 E HA -0.231 4.117 4.350 -0.004 0.000 0.192 78 E C 2.062 178.599 176.600 -0.104 0.000 0.991 78 E CA 1.255 57.611 56.400 -0.075 0.000 0.799 78 E CB -0.207 29.447 29.700 -0.077 0.000 0.748 78 E HN 0.578 nan 8.360 nan 0.000 0.449 79 E N -0.069 120.055 120.200 -0.127 0.000 2.160 79 E HA -0.125 4.222 4.350 -0.004 0.000 0.195 79 E C 1.876 178.336 176.600 -0.233 0.000 0.991 79 E CA 1.008 57.332 56.400 -0.126 0.000 0.810 79 E CB -0.157 29.499 29.700 -0.074 0.000 0.742 79 E HN 0.237 nan 8.360 nan 0.000 0.466 80 G N 0.023 108.693 108.800 -0.218 0.000 3.088 80 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.212 80 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.212 80 G C -0.016 174.551 174.900 -0.556 0.000 1.173 80 G CA -0.420 44.529 45.100 -0.252 0.000 0.779 80 G HN 0.233 nan 8.290 nan 0.000 0.540 81 Y N 0.848 120.681 120.300 -0.779 0.000 2.452 81 Y HA 0.556 5.104 4.550 -0.004 0.000 0.348 81 Y C -1.326 174.092 175.900 -0.802 0.000 0.985 81 Y CA -1.364 56.398 58.100 -0.564 0.000 1.214 81 Y CB 0.262 38.545 38.460 -0.295 0.000 1.136 81 Y HN -0.062 nan 8.280 nan 0.000 0.523 82 F N 5.289 125.072 119.950 -0.278 0.000 2.671 82 F HA 0.527 5.052 4.527 -0.004 0.000 0.332 82 F C 0.710 176.363 175.800 -0.245 0.000 1.189 82 F CA -0.436 57.346 58.000 -0.363 0.000 0.988 82 F CB 1.491 40.401 39.000 -0.151 0.000 1.258 82 F HN 0.808 nan 8.300 nan 0.000 0.471 83 G N 2.794 111.493 108.800 -0.169 0.000 2.846 83 G HA2 -0.374 3.584 3.960 -0.004 0.000 0.317 83 G HA3 -0.374 3.584 3.960 -0.004 0.000 0.317 83 G C 0.764 175.745 174.900 0.134 0.000 1.210 83 G CA 0.837 45.942 45.100 0.008 0.000 0.972 83 G HN 0.670 nan 8.290 nan 0.000 0.567 84 E N 1.460 121.746 120.200 0.143 0.000 2.603 84 E HA 0.346 4.694 4.350 -0.004 0.000 0.211 84 E C 0.020 176.724 176.600 0.173 0.000 0.995 84 E CA 0.060 56.558 56.400 0.163 0.000 0.990 84 E CB 0.248 30.015 29.700 0.111 0.000 1.036 84 E HN 0.581 nan 8.360 nan 0.000 0.475 85 E N 0.356 120.673 120.200 0.196 0.000 2.288 85 E HA 0.461 4.809 4.350 -0.004 0.000 0.268 85 E C -0.887 175.843 176.600 0.217 0.000 0.885 85 E CA -0.744 55.768 56.400 0.187 0.000 0.767 85 E CB 2.578 32.379 29.700 0.169 0.000 1.220 85 E HN 0.067 nan 8.360 nan 0.000 0.427 86 I N 3.186 123.859 120.570 0.171 0.000 2.447 86 I HA 0.425 4.593 4.170 -0.004 0.000 0.287 86 I C -0.717 175.473 176.117 0.122 0.000 1.023 86 I CA -0.643 60.740 61.300 0.138 0.000 1.083 86 I CB 1.594 39.662 38.000 0.113 0.000 1.245 86 I HN 0.390 nan 8.210 nan 0.000 0.434 87 I N 8.112 128.755 120.570 0.123 0.000 2.436 87 I HA 0.573 4.741 4.170 -0.004 0.000 0.289 87 I C -0.770 175.427 176.117 0.134 0.000 1.010 87 I CA -0.597 60.788 61.300 0.140 0.000 1.098 87 I CB 1.153 39.261 38.000 0.181 0.000 1.266 87 I HN 0.547 nan 8.210 nan 0.000 0.434 88 I N 4.180 124.843 120.570 0.155 0.000 2.846 88 I HA 0.586 4.753 4.170 -0.004 0.000 0.307 88 I C -1.362 174.867 176.117 0.187 0.000 1.053 88 I CA -0.935 60.489 61.300 0.206 0.000 1.050 88 I CB 2.168 40.377 38.000 0.348 0.000 1.239 88 I HN 0.461 nan 8.210 nan 0.000 0.439 89 K N 3.937 124.465 120.400 0.213 0.000 2.376 89 K HA 0.645 4.963 4.320 -0.004 0.000 0.257 89 K C -0.986 175.714 176.600 0.165 0.000 0.939 89 K CA -0.717 55.657 56.287 0.144 0.000 0.809 89 K CB 2.813 35.373 32.500 0.100 0.000 1.121 89 K HN 0.650 nan 8.250 nan 0.000 0.425 90 V N -1.373 118.587 119.914 0.077 0.000 3.074 90 V HA 0.407 4.525 4.120 -0.004 0.000 0.314 90 V C -0.132 175.994 176.094 0.053 0.000 1.117 90 V CA -1.009 61.303 62.300 0.020 0.000 1.014 90 V CB 1.790 33.561 31.823 -0.087 0.000 1.057 90 V HN 0.783 nan 8.190 nan 0.000 0.438 91 H N 1.988 121.040 119.070 -0.030 0.000 2.929 91 H HA 0.195 4.750 4.556 -0.001 0.000 0.317 91 H C 0.909 176.240 175.328 0.005 0.000 1.031 91 H CA 1.086 57.131 56.048 -0.006 0.000 1.466 91 H CB 1.408 31.167 29.762 -0.006 0.000 1.482 91 H HN 0.973 nan 8.280 nan 0.000 0.561 92 K N 3.318 123.735 120.400 0.028 0.000 2.057 92 K HA -0.131 4.186 4.320 -0.004 0.000 0.206 92 K C 1.551 178.272 176.600 0.203 0.000 1.050 92 K CA 0.991 57.327 56.287 0.081 0.000 0.935 92 K CB 0.359 32.861 32.500 0.003 0.000 0.715 92 K HN 0.584 nan 8.250 nan 0.000 0.439 93 Q N 0.254 120.257 119.800 0.339 0.000 2.123 93 Q HA -0.068 4.269 4.340 -0.004 0.000 0.199 93 Q C 2.227 178.372 176.000 0.242 0.000 0.966 93 Q CA 0.928 56.904 55.803 0.287 0.000 0.845 93 Q CB -0.194 28.718 28.738 0.291 0.000 0.907 93 Q HN 0.180 nan 8.270 nan 0.000 0.439 94 V N 1.389 121.426 119.914 0.204 0.000 2.427 94 V HA -0.191 3.926 4.120 -0.004 0.000 0.248 94 V C 2.375 178.507 176.094 0.063 0.000 1.051 94 V CA 1.561 63.873 62.300 0.020 0.000 1.048 94 V CB -1.065 30.679 31.823 -0.132 0.000 0.666 94 V HN 0.293 nan 8.190 nan 0.000 0.456 95 A N -0.771 122.112 122.820 0.105 0.000 1.940 95 A HA -0.289 4.029 4.320 -0.004 0.000 0.219 95 A C 2.156 179.805 177.584 0.108 0.000 1.176 95 A CA 2.060 54.144 52.037 0.079 0.000 0.631 95 A CB -0.796 18.254 19.000 0.085 0.000 0.814 95 A HN 0.634 nan 8.150 nan 0.000 0.446 96 Y N 0.900 121.221 120.300 0.035 0.000 2.274 96 Y HA -0.135 4.414 4.550 -0.003 0.000 0.290 96 Y C 2.074 177.982 175.900 0.015 0.000 1.145 96 Y CA 1.811 59.927 58.100 0.028 0.000 1.203 96 Y CB -0.022 38.459 38.460 0.035 0.000 0.984 96 Y HN 0.226 nan 8.280 nan 0.000 0.533 97 V N -2.323 117.606 119.914 0.026 0.000 3.633 97 V HA 0.458 4.576 4.120 -0.004 0.000 0.283 97 V C 1.349 177.400 176.094 -0.071 0.000 1.305 97 V CA 0.700 62.960 62.300 -0.067 0.000 1.153 97 V CB -0.518 31.302 31.823 -0.003 0.000 0.950 97 V HN 0.561 nan 8.190 nan 0.000 0.432 98 G N -0.097 108.668 108.800 -0.058 0.000 2.141 98 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.231 98 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.231 98 G C 0.035 174.908 174.900 -0.046 0.000 0.984 98 G CA 0.285 45.352 45.100 -0.056 0.000 0.660 98 G HN 0.553 nan 8.290 nan 0.000 0.525 99 K N -0.448 119.929 120.400 -0.038 0.000 2.306 99 K HA 0.770 5.088 4.320 -0.004 0.000 0.236 99 K C 0.054 176.617 176.600 -0.061 0.000 1.013 99 K CA -0.907 55.352 56.287 -0.046 0.000 0.857 99 K CB 2.007 34.482 32.500 -0.041 0.000 1.214 99 K HN 0.137 nan 8.250 nan 0.000 0.449 100 V N 2.295 122.162 119.914 -0.078 0.000 2.407 100 V HA 0.289 4.407 4.120 -0.004 0.000 0.278 100 V C 0.006 175.986 176.094 -0.189 0.000 1.037 100 V CA -0.708 61.499 62.300 -0.154 0.000 0.900 100 V CB 0.967 32.709 31.823 -0.135 0.000 0.983 100 V HN 0.596 nan 8.190 nan 0.000 0.459 101 N N 3.633 122.199 118.700 -0.223 0.000 2.430 101 N HA 0.368 5.106 4.740 -0.004 0.000 0.290 101 N C -0.291 175.136 175.510 -0.138 0.000 1.063 101 N CA -0.435 52.531 53.050 -0.140 0.000 0.883 101 N CB 1.694 40.134 38.487 -0.078 0.000 1.465 101 N HN 0.457 nan 8.380 nan 0.000 0.493 102 F N 0.780 120.773 119.950 0.071 0.000 2.773 102 F HA 0.189 4.716 4.527 0.000 0.000 0.304 102 F C 1.555 177.394 175.800 0.065 0.000 1.129 102 F CA -0.310 57.728 58.000 0.063 0.000 1.378 102 F CB 0.013 39.027 39.000 0.023 0.000 1.095 102 F HN 0.401 nan 8.300 nan 0.000 0.565 103 N N 2.163 120.995 118.700 0.219 0.000 2.434 103 N HA -0.094 4.643 4.740 -0.004 0.000 0.268 103 N C -0.266 175.341 175.510 0.163 0.000 1.256 103 N CA 0.137 53.294 53.050 0.177 0.000 0.914 103 N CB 0.413 38.997 38.487 0.161 0.000 1.088 103 N HN 0.041 nan 8.380 nan 0.000 0.478 104 E N 3.089 123.356 120.200 0.111 0.000 1.861 104 E HA 0.162 4.510 4.350 -0.004 0.000 0.263 104 E C -1.045 175.574 176.600 0.031 0.000 1.137 104 E CA 0.122 56.559 56.400 0.062 0.000 0.944 104 E CB 0.053 29.785 29.700 0.054 0.000 1.092 104 E HN 0.491 nan 8.360 nan 0.000 0.420 105 D N 0.813 121.219 120.400 0.010 0.000 3.785 105 D HA -0.056 4.582 4.640 -0.004 0.000 0.241 105 D C -0.921 175.328 176.300 -0.085 0.000 1.488 105 D CA -0.070 53.922 54.000 -0.012 0.000 0.912 105 D CB 0.294 41.112 40.800 0.031 0.000 1.418 105 D HN 0.105 nan 8.370 nan 0.000 0.749 106 S N 1.583 117.150 115.700 -0.222 0.000 2.430 106 S HA 0.505 4.973 4.470 -0.004 0.000 0.289 106 S C -2.506 171.920 174.600 -0.290 0.000 1.143 106 S CA -1.040 56.843 58.200 -0.528 0.000 1.067 106 S CB 0.898 63.785 63.200 -0.522 0.000 0.964 106 S HN -0.111 nan 8.310 nan 0.000 0.485 107 P HA -0.040 nan 4.420 nan 0.000 0.261 107 P C -0.185 177.055 177.300 -0.100 0.000 1.173 107 P CA -0.249 62.786 63.100 -0.108 0.000 0.760 107 P CB 0.248 31.929 31.700 -0.033 0.000 0.783 108 L N 3.529 124.693 121.223 -0.099 0.000 2.678 108 L HA 0.062 4.400 4.340 -0.004 0.000 0.285 108 L C 1.123 178.019 176.870 0.042 0.000 1.233 108 L CA 1.812 56.595 54.840 -0.095 0.000 0.920 108 L CB -1.641 40.231 42.059 -0.312 0.000 1.176 108 L HN 0.796 nan 8.230 nan 0.000 0.495 109 G N 5.427 114.214 108.800 -0.022 0.000 3.039 109 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.686 109 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.686 109 G C -2.829 172.009 174.900 -0.102 0.000 1.066 109 G CA -0.810 44.260 45.100 -0.050 0.000 0.774 109 G HN 0.492 nan 8.290 nan 0.000 0.591 110 P HA 0.573 nan 4.420 nan 0.000 0.278 110 P C 0.224 177.482 177.300 -0.069 0.000 1.266 110 P CA -0.619 62.425 63.100 -0.095 0.000 0.807 110 P CB 1.013 32.672 31.700 -0.067 0.000 1.094 111 I N 0.427 120.986 120.570 -0.019 0.000 2.353 111 I HA 0.213 4.381 4.170 -0.004 0.000 0.293 111 I C 0.474 176.604 176.117 0.021 0.000 0.992 111 I CA -0.142 61.164 61.300 0.009 0.000 1.268 111 I CB 1.102 39.128 38.000 0.043 0.000 1.387 111 I HN 0.136 nan 8.210 nan 0.000 0.478 112 T N 7.262 121.829 114.554 0.022 0.000 2.771 112 T HA 0.571 4.919 4.350 -0.004 0.000 0.281 112 T C -0.129 174.608 174.700 0.062 0.000 0.982 112 T CA -0.297 61.828 62.100 0.041 0.000 0.978 112 T CB 0.915 69.794 68.868 0.020 0.000 0.930 112 T HN 0.266 nan 8.240 nan 0.000 0.447 113 I N 3.039 123.656 120.570 0.079 0.000 2.362 113 I HA 0.328 4.496 4.170 -0.004 0.000 0.289 113 I C 0.129 176.293 176.117 0.079 0.000 0.994 113 I CA -0.570 60.773 61.300 0.072 0.000 1.158 113 I CB 1.694 39.738 38.000 0.074 0.000 1.315 113 I HN 0.492 nan 8.210 nan 0.000 0.451 114 T N 7.157 121.749 114.554 0.062 0.000 2.786 114 T HA 0.589 4.937 4.350 -0.004 0.000 0.283 114 T C -0.167 174.561 174.700 0.046 0.000 0.992 114 T CA -0.314 61.829 62.100 0.071 0.000 0.954 114 T CB 0.992 69.906 68.868 0.076 0.000 0.934 114 T HN 0.256 nan 8.240 nan 0.000 0.440 115 I N 2.966 123.568 120.570 0.054 0.000 2.339 115 I HA 0.423 4.591 4.170 -0.004 0.000 0.290 115 I C 0.494 176.663 176.117 0.086 0.000 0.994 115 I CA -0.730 60.583 61.300 0.022 0.000 1.191 115 I CB 1.355 39.356 38.000 0.000 0.000 1.343 115 I HN 0.278 nan 8.210 nan 0.000 0.458 116 R N 4.239 124.801 120.500 0.104 0.000 2.202 116 R HA 0.487 4.825 4.340 -0.004 0.000 0.334 116 R C -0.627 175.770 176.300 0.162 0.000 1.036 116 R CA -0.008 56.168 56.100 0.128 0.000 0.878 116 R CB 1.078 31.445 30.300 0.111 0.000 1.067 116 R HN 0.672 nan 8.270 nan 0.000 0.457 117 T N 1.993 116.637 114.554 0.149 0.000 2.933 117 T HA 0.253 4.601 4.350 -0.004 0.000 0.305 117 T C 0.256 175.021 174.700 0.108 0.000 1.092 117 T CA -0.760 61.425 62.100 0.143 0.000 1.008 117 T CB 1.501 70.463 68.868 0.157 0.000 1.102 117 T HN 0.635 nan 8.240 nan 0.000 0.469 118 K N 1.600 122.045 120.400 0.075 0.000 2.400 118 K HA 0.107 4.425 4.320 -0.004 0.000 0.194 118 K C 0.299 176.925 176.600 0.045 0.000 1.033 118 K CA 0.454 56.776 56.287 0.058 0.000 1.021 118 K CB 0.303 32.822 32.500 0.033 0.000 0.808 118 K HN 0.717 nan 8.250 nan 0.000 0.505 119 E N 0.552 120.773 120.200 0.034 0.000 3.108 119 E HA 0.147 4.495 4.350 -0.004 0.000 0.228 119 E C -2.513 174.084 176.600 -0.004 0.000 1.176 119 E CA -1.706 54.700 56.400 0.011 0.000 0.881 119 E CB 1.127 30.822 29.700 -0.008 0.000 1.354 119 E HN -0.111 nan 8.360 nan 0.000 0.400 120 P HA -0.123 nan 4.420 nan 0.000 0.224 120 P C 1.154 178.326 177.300 -0.214 0.000 1.157 120 P CA 0.680 63.695 63.100 -0.142 0.000 0.799 120 P CB 0.432 31.960 31.700 -0.286 0.000 0.809 121 Q N 0.799 120.486 119.800 -0.188 0.000 2.046 121 Q HA -0.088 4.250 4.340 -0.004 0.000 0.200 121 Q C 2.110 178.087 176.000 -0.039 0.000 0.975 121 Q CA 1.394 57.114 55.803 -0.138 0.000 0.836 121 Q CB -0.491 28.192 28.738 -0.092 0.000 0.896 121 Q HN 0.404 nan 8.270 nan 0.000 0.428 122 K N 0.593 120.989 120.400 -0.007 0.000 2.097 122 K HA -0.099 4.219 4.320 -0.004 0.000 0.206 122 K C 2.254 178.923 176.600 0.115 0.000 1.049 122 K CA 0.700 57.013 56.287 0.043 0.000 0.933 122 K CB -0.236 32.272 32.500 0.013 0.000 0.717 122 K HN 0.093 nan 8.250 nan 0.000 0.442 123 L N 0.982 122.264 121.223 0.098 0.000 2.017 123 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 123 L C 2.421 179.465 176.870 0.289 0.000 1.073 123 L CA 1.413 56.383 54.840 0.216 0.000 0.745 123 L CB -0.101 42.059 42.059 0.170 0.000 0.894 123 L HN 0.196 nan 8.230 nan 0.000 0.432 124 M N -0.855 118.819 119.600 0.123 0.000 2.117 124 M HA -0.229 4.249 4.480 -0.004 0.000 0.262 124 M C 2.212 178.568 176.300 0.093 0.000 1.065 124 M CA 1.739 57.086 55.300 0.078 0.000 1.114 124 M CB -0.268 32.303 32.600 -0.048 0.000 1.361 124 M HN 0.154 nan 8.290 nan 0.000 0.408 125 K N -1.043 119.417 120.400 0.099 0.000 2.148 125 K HA -0.199 4.119 4.320 -0.004 0.000 0.204 125 K C 1.687 178.394 176.600 0.179 0.000 1.050 125 K CA 1.370 57.715 56.287 0.097 0.000 0.942 125 K CB -0.143 32.404 32.500 0.078 0.000 0.724 125 K HN 0.453 nan 8.250 nan 0.000 0.446 126 W N 1.183 122.527 121.300 0.074 0.000 2.443 126 W HA -0.029 4.629 4.660 -0.002 0.000 0.296 126 W C 1.519 178.157 176.519 0.199 0.000 1.202 126 W CA 0.608 58.040 57.345 0.146 0.000 1.312 126 W CB -0.142 29.414 29.460 0.161 0.000 1.120 126 W HN -0.117 nan 8.180 nan 0.000 0.536 127 L N 0.804 122.157 121.223 0.217 0.000 2.072 127 L HA 0.127 4.465 4.340 -0.004 0.000 0.205 127 L C 0.892 177.721 176.870 -0.069 0.000 1.079 127 L CA 1.599 56.411 54.840 -0.047 0.000 0.752 127 L CB -0.526 41.718 42.059 0.309 0.000 0.906 127 L HN 0.088 nan 8.230 nan 0.000 0.436 128 A N 0.728 123.537 122.820 -0.018 0.000 3.317 128 A HA 0.427 4.745 4.320 -0.004 0.000 0.307 128 A C -2.535 174.993 177.584 -0.094 0.000 1.003 128 A CA -1.098 50.885 52.037 -0.090 0.000 0.882 128 A CB -0.068 18.834 19.000 -0.162 0.000 1.136 128 A HN 0.014 nan 8.150 nan 0.000 0.488 129 P HA 0.140 nan 4.420 nan 0.000 0.269 129 P C -0.671 176.588 177.300 -0.069 0.000 1.215 129 P CA -0.003 63.061 63.100 -0.060 0.000 0.780 129 P CB 0.664 32.330 31.700 -0.057 0.000 0.898 130 R N 1.510 121.979 120.500 -0.051 0.000 2.298 130 R HA 0.418 4.756 4.340 -0.004 0.000 0.310 130 R C 0.627 176.901 176.300 -0.044 0.000 1.068 130 R CA 0.105 56.173 56.100 -0.053 0.000 0.957 130 R CB -0.049 30.225 30.300 -0.044 0.000 1.003 130 R HN 0.601 nan 8.270 nan 0.000 0.454 131 T N -0.988 113.537 114.554 -0.047 0.000 2.896 131 T HA 0.562 4.909 4.350 -0.004 0.000 0.297 131 T C -0.770 173.909 174.700 -0.035 0.000 1.108 131 T CA -1.076 61.000 62.100 -0.039 0.000 1.004 131 T CB 2.478 71.319 68.868 -0.045 0.000 1.159 131 T HN 0.275 nan 8.240 nan 0.000 0.499 132 K N 1.225 121.609 120.400 -0.027 0.000 2.535 132 K HA 0.481 4.798 4.320 -0.004 0.000 0.253 132 K C -0.740 175.848 176.600 -0.021 0.000 0.953 132 K CA -0.253 56.020 56.287 -0.024 0.000 0.863 132 K CB 0.229 32.718 32.500 -0.019 0.000 1.111 132 K HN 0.667 nan 8.250 nan 0.000 0.431 133 D N 4.100 124.487 120.400 -0.021 0.000 2.708 133 D HA -0.203 4.435 4.640 -0.004 0.000 0.236 133 D C 0.710 176.999 176.300 -0.019 0.000 1.146 133 D CA 1.961 55.950 54.000 -0.018 0.000 0.662 133 D CB -1.271 39.521 40.800 -0.014 0.000 1.059 133 D HN 1.074 nan 8.370 nan 0.000 0.428 134 G N -2.345 106.441 108.800 -0.024 0.000 2.205 134 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.261 134 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.261 134 G C 0.401 175.289 174.900 -0.021 0.000 0.980 134 G CA 0.281 45.366 45.100 -0.026 0.000 0.632 134 G HN 0.638 nan 8.290 nan 0.000 0.533 135 V N 2.687 122.591 119.914 -0.018 0.000 2.432 135 V HA 0.438 4.556 4.120 -0.004 0.000 0.275 135 V C -1.642 174.443 176.094 -0.014 0.000 1.043 135 V CA -1.600 60.692 62.300 -0.013 0.000 0.925 135 V CB 1.472 33.289 31.823 -0.010 0.000 0.985 135 V HN 0.089 nan 8.190 nan 0.000 0.466 136 P HA 0.083 nan 4.420 nan 0.000 0.261 136 P C 0.484 177.779 177.300 -0.010 0.000 1.183 136 P CA 0.420 63.514 63.100 -0.010 0.000 0.761 136 P CB 0.205 31.905 31.700 0.000 0.000 0.785 137 I N 0.702 121.264 120.570 -0.014 0.000 3.856 137 I HA 0.389 4.557 4.170 -0.004 0.000 0.330 137 I C 0.316 176.426 176.117 -0.012 0.000 1.546 137 I CA -0.315 60.977 61.300 -0.013 0.000 1.132 137 I CB -0.126 37.863 38.000 -0.017 0.000 1.157 137 I HN 0.285 nan 8.210 nan 0.000 0.440 138 E N 0.000 120.195 120.200 -0.008 0.000 2.725 138 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 138 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 138 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440