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 257l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD HEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QHPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.755 176.300 -0.908 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.742 32.600 -1.431 0.000 1.302 2 N N 1.007 119.242 118.700 -0.774 0.000 2.927 2 N HA 0.437 5.176 4.740 -0.001 0.000 0.248 2 N C -0.172 175.157 175.510 -0.300 0.000 1.443 2 N CA -0.554 52.268 53.050 -0.381 0.000 0.870 2 N CB 0.380 38.815 38.487 -0.087 0.000 1.444 2 N HN 0.706 nan 8.380 nan 0.000 0.519 3 I N -0.347 120.162 120.570 -0.103 0.000 2.248 3 I HA -0.066 4.103 4.170 -0.001 0.000 0.248 3 I C 0.971 176.938 176.117 -0.250 0.000 1.107 3 I CA 1.543 62.739 61.300 -0.172 0.000 1.373 3 I CB -0.375 37.496 38.000 -0.215 0.000 1.055 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 0.935 120.804 119.950 -0.136 0.000 2.146 4 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 4 F C 2.488 178.327 175.800 0.065 0.000 1.096 4 F CA 1.786 59.752 58.000 -0.056 0.000 1.275 4 F CB -0.629 38.320 39.000 -0.086 0.000 1.008 4 F HN 0.107 nan 8.300 nan 0.000 0.480 5 E N -0.197 120.070 120.200 0.110 0.000 2.106 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 5 E C 2.198 178.748 176.600 -0.083 0.000 0.984 5 E CA 1.179 57.575 56.400 -0.006 0.000 0.806 5 E CB -0.266 29.358 29.700 -0.127 0.000 0.750 5 E HN 0.422 nan 8.360 nan 0.000 0.458 6 M N 0.659 120.127 119.600 -0.219 0.000 2.067 6 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 6 M C 2.051 178.270 176.300 -0.135 0.000 1.069 6 M CA 1.613 56.708 55.300 -0.342 0.000 1.117 6 M CB 0.005 32.354 32.600 -0.418 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.353 120.819 121.223 -0.085 0.000 2.217 7 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 7 L C 2.569 179.408 176.870 -0.050 0.000 1.107 7 L CA 0.856 55.650 54.840 -0.078 0.000 0.783 7 L CB -0.527 41.410 42.059 -0.202 0.000 0.919 7 L HN 0.349 nan 8.230 nan 0.000 0.442 8 R N 0.813 121.319 120.500 0.010 0.000 2.096 8 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 8 R C 2.052 178.327 176.300 -0.042 0.000 1.127 8 R CA 1.572 57.614 56.100 -0.097 0.000 0.968 8 R CB -0.372 29.919 30.300 -0.015 0.000 0.861 8 R HN 0.249 nan 8.270 nan 0.000 0.440 9 I N 0.545 121.129 120.570 0.022 0.000 2.202 9 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 9 I C 1.508 177.676 176.117 0.085 0.000 1.091 9 I CA 1.485 62.829 61.300 0.073 0.000 1.368 9 I CB -0.232 37.869 38.000 0.168 0.000 1.058 9 I HN 0.200 nan 8.210 nan 0.000 0.410 10 D N 0.326 120.794 120.400 0.114 0.000 2.144 10 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 10 D C 2.110 178.457 176.300 0.078 0.000 0.978 10 D CA 1.068 55.126 54.000 0.097 0.000 0.833 10 D CB -0.039 40.833 40.800 0.119 0.000 0.961 10 D HN 0.322 nan 8.370 nan 0.000 0.470 11 E N -0.084 120.148 120.200 0.053 0.000 2.307 11 E HA 0.213 4.562 4.350 -0.001 0.000 0.195 11 E C 1.364 177.994 176.600 0.050 0.000 0.975 11 E CA 0.553 57.008 56.400 0.091 0.000 0.878 11 E CB 0.612 30.367 29.700 0.092 0.000 0.845 11 E HN 0.194 nan 8.360 nan 0.000 0.488 12 G N 1.538 110.329 108.800 -0.015 0.000 2.741 12 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.222 12 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.222 12 G C -0.943 173.914 174.900 -0.072 0.000 1.364 12 G CA -0.125 44.948 45.100 -0.045 0.000 0.866 12 G HN 0.188 nan 8.290 nan 0.000 0.555 13 L N 0.332 121.509 121.223 -0.077 0.000 2.441 13 L HA 0.856 5.195 4.340 -0.001 0.000 0.270 13 L C -0.124 176.709 176.870 -0.062 0.000 0.973 13 L CA -0.677 54.127 54.840 -0.061 0.000 0.842 13 L CB 1.529 43.552 42.059 -0.059 0.000 1.239 13 L HN 0.809 nan 8.230 nan 0.000 0.406 14 R N 5.886 126.375 120.500 -0.019 0.000 2.574 14 R HA 0.458 4.797 4.340 -0.001 0.000 0.288 14 R C -0.306 176.054 176.300 0.100 0.000 1.004 14 R CA -0.687 55.401 56.100 -0.020 0.000 0.895 14 R CB 1.825 31.994 30.300 -0.218 0.000 1.191 14 R HN 0.731 nan 8.270 nan 0.000 0.444 15 L N 0.880 122.146 121.223 0.072 0.000 2.607 15 L HA 0.206 4.545 4.340 -0.001 0.000 0.228 15 L C 0.430 177.356 176.870 0.094 0.000 1.123 15 L CA 0.311 55.197 54.840 0.077 0.000 0.890 15 L CB -0.006 42.078 42.059 0.043 0.000 1.103 15 L HN 0.401 nan 8.230 nan 0.000 0.468 16 K N 0.665 121.143 120.400 0.129 0.000 2.328 16 K HA 0.448 4.767 4.320 -0.001 0.000 0.246 16 K C -0.342 176.394 176.600 0.227 0.000 0.955 16 K CA -0.578 55.790 56.287 0.134 0.000 0.817 16 K CB 1.499 34.060 32.500 0.102 0.000 1.208 16 K HN -0.131 nan 8.250 nan 0.000 0.432 17 I N 5.130 125.797 120.570 0.161 0.000 2.752 17 I HA 0.018 4.187 4.170 -0.001 0.000 0.289 17 I C -0.224 176.046 176.117 0.256 0.000 1.197 17 I CA 0.388 61.778 61.300 0.151 0.000 1.432 17 I CB -0.251 37.772 38.000 0.038 0.000 1.359 17 I HN 0.661 nan 8.210 nan 0.000 0.571 18 Y N 4.752 125.162 120.300 0.183 0.000 2.669 18 Y HA 0.588 5.137 4.550 -0.002 0.000 0.335 18 Y C -1.078 174.941 175.900 0.198 0.000 1.116 18 Y CA -1.608 56.595 58.100 0.172 0.000 1.081 18 Y CB 0.892 39.416 38.460 0.106 0.000 1.297 18 Y HN 0.250 nan 8.280 nan 0.000 0.484 19 K N 2.646 123.140 120.400 0.156 0.000 2.227 19 K HA 0.171 4.490 4.320 -0.001 0.000 0.280 19 K C -0.779 175.869 176.600 0.080 0.000 1.041 19 K CA -0.683 55.580 56.287 -0.040 0.000 0.905 19 K CB 0.947 33.378 32.500 -0.115 0.000 1.068 19 K HN 0.846 nan 8.250 nan 0.000 0.470 20 D N 1.574 121.941 120.400 -0.054 0.000 2.398 20 D HA -0.100 4.539 4.640 -0.001 0.000 0.264 20 D C 1.329 177.638 176.300 0.015 0.000 1.263 20 D CA 0.124 54.180 54.000 0.093 0.000 1.037 20 D CB 0.193 41.029 40.800 0.060 0.000 1.101 20 D HN 0.677 nan 8.370 nan 0.000 0.551 21 H N -1.111 117.985 119.070 0.043 0.000 2.489 21 H HA -0.034 4.521 4.556 -0.002 0.000 0.293 21 H C 0.510 175.773 175.328 -0.109 0.000 1.066 21 H CA 1.010 57.044 56.048 -0.023 0.000 1.305 21 H CB 0.065 29.824 29.762 -0.005 0.000 1.386 21 H HN 0.402 nan 8.280 nan 0.000 0.551 22 E N 0.499 120.341 120.200 -0.597 0.000 2.474 22 E HA 0.099 4.448 4.350 -0.001 0.000 0.194 22 E C 1.107 177.222 176.600 -0.809 0.000 1.041 22 E CA 0.605 56.598 56.400 -0.678 0.000 0.874 22 E CB 0.403 29.602 29.700 -0.836 0.000 0.914 22 E HN 0.773 nan 8.360 nan 0.000 0.498 23 G N 1.382 109.827 108.800 -0.591 0.000 2.142 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.225 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.225 23 G C -0.434 174.152 174.900 -0.523 0.000 1.015 23 G CA -0.054 44.766 45.100 -0.467 0.000 0.716 23 G HN 0.099 nan 8.290 nan 0.000 0.508 24 Y N -0.959 119.177 120.300 -0.273 0.000 2.457 24 Y HA 0.659 5.208 4.550 -0.002 0.000 0.333 24 Y C 0.568 176.267 175.900 -0.335 0.000 1.119 24 Y CA -2.232 55.675 58.100 -0.320 0.000 1.143 24 Y CB 0.670 39.018 38.460 -0.187 0.000 1.230 24 Y HN 0.156 nan 8.280 nan 0.000 0.469 25 Y N 1.271 121.609 120.300 0.063 0.000 2.569 25 Y HA 0.289 4.838 4.550 -0.002 0.000 0.332 25 Y C 0.558 176.375 175.900 -0.138 0.000 1.120 25 Y CA -0.022 58.037 58.100 -0.069 0.000 1.416 25 Y CB -0.092 38.351 38.460 -0.029 0.000 1.210 25 Y HN 0.494 nan 8.280 nan 0.000 0.528 26 T N 4.201 118.662 114.554 -0.154 0.000 2.865 26 T HA 0.758 5.107 4.350 -0.001 0.000 0.294 26 T C -1.278 173.238 174.700 -0.306 0.000 1.119 26 T CA -0.737 61.200 62.100 -0.272 0.000 1.007 26 T CB 2.242 70.840 68.868 -0.450 0.000 1.225 26 T HN 0.436 nan 8.240 nan 0.000 0.515 27 I N -0.643 119.929 120.570 0.003 0.000 2.984 27 I HA 0.559 4.728 4.170 -0.001 0.000 0.303 27 I C 0.399 176.704 176.117 0.313 0.000 1.381 27 I CA 0.569 62.005 61.300 0.227 0.000 0.988 27 I CB 1.610 39.709 38.000 0.165 0.000 1.307 27 I HN 0.972 nan 8.210 nan 0.000 0.460 28 G N 4.719 113.696 108.800 0.295 0.000 2.531 28 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.274 28 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.274 28 G C -0.075 174.927 174.900 0.170 0.000 1.159 28 G CA 0.218 45.432 45.100 0.189 0.000 0.969 28 G HN 0.801 nan 8.290 nan 0.000 0.554 29 I N 2.803 123.434 120.570 0.101 0.000 2.325 29 I HA 0.464 4.634 4.170 -0.001 0.000 0.285 29 I C 1.442 177.684 176.117 0.209 0.000 1.128 29 I CA 0.801 62.077 61.300 -0.041 0.000 1.261 29 I CB 0.082 37.712 38.000 -0.617 0.000 1.529 29 I HN 1.835 nan 8.210 nan 0.000 0.557 30 G N 2.681 111.666 108.800 0.308 0.000 2.176 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.252 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.252 30 G C 0.190 175.266 174.900 0.294 0.000 1.024 30 G CA -0.022 45.308 45.100 0.384 0.000 0.755 30 G HN 0.738 nan 8.290 nan 0.000 0.507 31 H N -0.272 118.910 119.070 0.187 0.000 3.004 31 H HA 0.492 5.047 4.556 -0.001 0.000 0.267 31 H C 0.786 176.128 175.328 0.023 0.000 1.165 31 H CA -0.621 55.479 56.048 0.087 0.000 1.450 31 H CB 0.316 30.143 29.762 0.109 0.000 1.488 31 H HN 0.419 nan 8.280 nan 0.000 0.478 32 L N 5.589 126.549 121.223 -0.437 0.000 2.462 32 L HA 0.051 4.391 4.340 -0.001 0.000 0.272 32 L C -0.087 176.616 176.870 -0.279 0.000 1.166 32 L CA 0.444 55.116 54.840 -0.280 0.000 0.880 32 L CB 0.298 42.228 42.059 -0.215 0.000 1.142 32 L HN 0.851 nan 8.230 nan 0.000 0.473 33 L N 3.170 124.347 121.223 -0.077 0.000 2.200 33 L HA 0.232 4.571 4.340 -0.001 0.000 0.200 33 L C 0.835 177.692 176.870 -0.022 0.000 1.072 33 L CA 0.818 55.660 54.840 0.004 0.000 0.787 33 L CB 0.026 42.132 42.059 0.078 0.000 0.957 33 L HN 0.813 nan 8.230 nan 0.000 0.459 34 T N -2.217 112.330 114.554 -0.012 0.000 2.886 34 T HA 0.196 4.545 4.350 -0.001 0.000 0.330 34 T C -0.191 174.440 174.700 -0.115 0.000 1.488 34 T CA -0.636 61.437 62.100 -0.045 0.000 1.054 34 T CB 1.684 70.566 68.868 0.022 0.000 1.348 34 T HN -0.054 nan 8.240 nan 0.000 0.489 35 K N 0.970 121.219 120.400 -0.252 0.000 2.361 35 K HA 0.170 4.489 4.320 -0.001 0.000 0.196 35 K C 1.068 177.575 176.600 -0.156 0.000 1.039 35 K CA 0.174 56.148 56.287 -0.523 0.000 1.001 35 K CB 0.151 32.262 32.500 -0.648 0.000 0.795 35 K HN 0.571 nan 8.250 nan 0.000 0.495 36 S N 1.888 117.572 115.700 -0.026 0.000 2.563 36 S HA 0.044 4.513 4.470 -0.001 0.000 0.284 36 S C -1.713 172.998 174.600 0.185 0.000 1.331 36 S CA -1.139 57.103 58.200 0.069 0.000 1.047 36 S CB 0.615 63.852 63.200 0.062 0.000 0.859 36 S HN -0.006 nan 8.310 nan 0.000 0.514 37 P HA 0.135 nan 4.420 nan 0.000 0.249 37 P C 0.009 177.484 177.300 0.292 0.000 1.229 37 P CA 0.043 63.255 63.100 0.187 0.000 0.788 37 P CB -0.053 31.707 31.700 0.100 0.000 1.072 38 S N 0.375 116.218 115.700 0.237 0.000 2.457 38 S HA 0.247 4.716 4.470 -0.001 0.000 0.289 38 S C 0.949 175.542 174.600 -0.012 0.000 1.163 38 S CA -0.701 57.575 58.200 0.127 0.000 1.078 38 S CB 0.474 63.703 63.200 0.048 0.000 0.987 38 S HN -0.123 nan 8.310 nan 0.000 0.482 39 L N 5.827 126.975 121.223 -0.125 0.000 2.141 39 L HA 0.040 4.380 4.340 -0.001 0.000 0.209 39 L C 1.873 178.589 176.870 -0.257 0.000 1.094 39 L CA 1.725 56.320 54.840 -0.408 0.000 0.763 39 L CB -0.563 41.350 42.059 -0.243 0.000 0.908 39 L HN 0.743 nan 8.230 nan 0.000 0.437 40 N N -0.184 118.441 118.700 -0.126 0.000 2.216 40 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 40 N C 1.827 177.290 175.510 -0.078 0.000 1.017 40 N CA 1.192 54.190 53.050 -0.087 0.000 0.861 40 N CB -0.182 38.277 38.487 -0.046 0.000 0.986 40 N HN 0.459 nan 8.380 nan 0.000 0.428 41 A N 1.734 124.515 122.820 -0.065 0.000 1.908 41 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 41 A C 2.473 180.022 177.584 -0.058 0.000 1.181 41 A CA 1.879 53.892 52.037 -0.039 0.000 0.627 41 A CB -0.768 18.229 19.000 -0.005 0.000 0.818 41 A HN 0.328 nan 8.150 nan 0.000 0.445 42 A N -0.510 122.235 122.820 -0.125 0.000 1.902 42 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 42 A C 2.113 179.630 177.584 -0.112 0.000 1.181 42 A CA 2.031 53.981 52.037 -0.145 0.000 0.623 42 A CB -0.442 18.315 19.000 -0.406 0.000 0.818 42 A HN 0.511 nan 8.150 nan 0.000 0.443 43 K N -0.411 119.908 120.400 -0.135 0.000 2.097 43 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 43 K C 2.464 179.037 176.600 -0.045 0.000 1.049 43 K CA 1.432 57.669 56.287 -0.084 0.000 0.933 43 K CB -0.159 32.291 32.500 -0.082 0.000 0.717 43 K HN 0.503 nan 8.250 nan 0.000 0.442 44 S N 0.496 116.172 115.700 -0.041 0.000 2.357 44 S HA -0.120 4.349 4.470 -0.001 0.000 0.221 44 S C 1.735 176.328 174.600 -0.012 0.000 1.031 44 S CA 1.000 59.186 58.200 -0.023 0.000 0.982 44 S CB -0.136 63.052 63.200 -0.021 0.000 0.853 44 S HN 0.200 nan 8.310 nan 0.000 0.458 45 E N 1.019 121.213 120.200 -0.009 0.000 2.110 45 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 45 E C 2.068 178.680 176.600 0.020 0.000 0.988 45 E CA 0.903 57.309 56.400 0.011 0.000 0.804 45 E CB -0.659 29.055 29.700 0.022 0.000 0.745 45 E HN 0.497 nan 8.360 nan 0.000 0.458 46 L N 1.918 123.149 121.223 0.012 0.000 2.012 46 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 46 L C 1.558 178.428 176.870 -0.000 0.000 1.073 46 L CA 1.968 56.816 54.840 0.013 0.000 0.748 46 L CB -0.586 41.477 42.059 0.006 0.000 0.891 46 L HN -0.087 nan 8.230 nan 0.000 0.431 47 D N -0.233 120.164 120.400 -0.005 0.000 2.133 47 D HA -0.262 4.377 4.640 -0.001 0.000 0.195 47 D C 2.146 178.443 176.300 -0.005 0.000 0.997 47 D CA 1.701 55.697 54.000 -0.007 0.000 0.840 47 D CB -0.117 40.677 40.800 -0.009 0.000 0.947 47 D HN 0.477 nan 8.370 nan 0.000 0.452 48 K N 0.497 120.896 120.400 -0.002 0.000 2.097 48 K HA -0.017 4.303 4.320 -0.001 0.000 0.205 48 K C 1.941 178.541 176.600 0.001 0.000 1.050 48 K CA 1.238 57.525 56.287 0.001 0.000 0.938 48 K CB -0.006 32.497 32.500 0.004 0.000 0.718 48 K HN 0.028 nan 8.250 nan 0.000 0.442 49 A N 1.021 123.841 122.820 0.001 0.000 1.929 49 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 49 A C 1.975 179.540 177.584 -0.032 0.000 1.176 49 A CA 1.018 53.047 52.037 -0.014 0.000 0.628 49 A CB -0.266 18.719 19.000 -0.025 0.000 0.816 49 A HN 0.305 nan 8.150 nan 0.000 0.444 50 I N -1.354 119.200 120.570 -0.027 0.000 2.703 50 I HA 0.103 4.272 4.170 -0.001 0.000 0.259 50 I C 1.771 177.881 176.117 -0.013 0.000 1.151 50 I CA 1.393 62.679 61.300 -0.024 0.000 1.470 50 I CB -1.376 36.613 38.000 -0.018 0.000 1.112 50 I HN 0.531 nan 8.210 nan 0.000 0.437 51 G N 2.742 111.536 108.800 -0.009 0.000 2.165 51 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.226 51 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.226 51 G C 0.361 175.258 174.900 -0.005 0.000 1.035 51 G CA 0.459 45.556 45.100 -0.006 0.000 0.744 51 G HN 0.609 nan 8.290 nan 0.000 0.501 52 R N -1.927 118.570 120.500 -0.005 0.000 2.741 52 R HA 0.445 4.785 4.340 -0.001 0.000 0.274 52 R C -1.364 174.933 176.300 -0.004 0.000 1.029 52 R CA -0.834 55.264 56.100 -0.004 0.000 0.880 52 R CB 0.099 30.397 30.300 -0.003 0.000 1.264 52 R HN 0.046 nan 8.270 nan 0.000 0.465 53 N N 0.378 119.075 118.700 -0.004 0.000 2.415 53 N HA 0.089 4.828 4.740 -0.001 0.000 0.246 53 N C 0.557 176.064 175.510 -0.004 0.000 1.078 53 N CA 0.207 53.254 53.050 -0.005 0.000 0.942 53 N CB 1.375 39.860 38.487 -0.005 0.000 1.140 53 N HN 0.650 nan 8.380 nan 0.000 0.501 54 T N 0.017 114.569 114.554 -0.005 0.000 3.039 54 T HA 0.073 4.422 4.350 -0.001 0.000 0.250 54 T C 0.853 175.552 174.700 -0.002 0.000 1.052 54 T CA -0.043 62.056 62.100 -0.002 0.000 1.125 54 T CB -0.050 68.818 68.868 -0.000 0.000 0.908 54 T HN 0.501 nan 8.240 nan 0.000 0.473 55 N N 1.159 119.855 118.700 -0.007 0.000 2.754 55 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 55 N C 0.908 176.414 175.510 -0.006 0.000 1.093 55 N CA 1.403 54.448 53.050 -0.008 0.000 0.699 55 N CB -1.665 36.820 38.487 -0.003 0.000 1.016 55 N HN 1.157 nan 8.380 nan 0.000 0.552 56 G N -2.538 106.257 108.800 -0.008 0.000 2.168 56 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.257 56 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.257 56 G C -0.067 174.847 174.900 0.024 0.000 0.997 56 G CA 0.604 45.704 45.100 0.000 0.000 0.708 56 G HN 0.919 nan 8.290 nan 0.000 0.520 57 V N 1.205 121.132 119.914 0.022 0.000 2.709 57 V HA 0.812 4.931 4.120 -0.001 0.000 0.308 57 V C 0.462 176.572 176.094 0.027 0.000 1.062 57 V CA -0.446 61.873 62.300 0.031 0.000 0.901 57 V CB 1.961 33.799 31.823 0.025 0.000 1.003 57 V HN 0.714 nan 8.190 nan 0.000 0.425 58 I N 0.601 121.191 120.570 0.034 0.000 3.239 58 I HA 0.921 5.090 4.170 -0.001 0.000 0.314 58 I C 0.085 176.218 176.117 0.026 0.000 1.126 58 I CA -0.677 60.639 61.300 0.027 0.000 0.973 58 I CB 2.539 40.555 38.000 0.028 0.000 1.252 58 I HN 0.657 nan 8.210 nan 0.000 0.463 59 T N -1.646 112.920 114.554 0.021 0.000 2.944 59 T HA 0.343 4.692 4.350 -0.001 0.000 0.284 59 T C 0.721 175.435 174.700 0.024 0.000 1.010 59 T CA -0.650 61.461 62.100 0.019 0.000 1.025 59 T CB 1.915 70.791 68.868 0.014 0.000 1.079 59 T HN 0.852 nan 8.240 nan 0.000 0.516 60 K N 0.150 120.563 120.400 0.021 0.000 2.074 60 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 60 K C 1.404 178.022 176.600 0.030 0.000 1.048 60 K CA 2.099 58.400 56.287 0.023 0.000 0.926 60 K CB -0.414 32.095 32.500 0.015 0.000 0.713 60 K HN 0.646 nan 8.250 nan 0.000 0.444 61 D N 0.441 120.854 120.400 0.022 0.000 2.144 61 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 61 D C 1.687 178.006 176.300 0.031 0.000 0.984 61 D CA 1.136 55.150 54.000 0.023 0.000 0.834 61 D CB 0.088 40.896 40.800 0.013 0.000 0.955 61 D HN 0.335 nan 8.370 nan 0.000 0.465 62 E N 0.079 120.295 120.200 0.026 0.000 2.072 62 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 62 E C 2.111 178.732 176.600 0.036 0.000 0.985 62 E CA 0.873 57.286 56.400 0.022 0.000 0.801 62 E CB -0.064 29.644 29.700 0.013 0.000 0.750 62 E HN 0.214 nan 8.360 nan 0.000 0.452 63 A N 1.616 124.466 122.820 0.050 0.000 1.883 63 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 63 A C 1.937 179.604 177.584 0.138 0.000 1.186 63 A CA 1.592 53.675 52.037 0.076 0.000 0.624 63 A CB -0.470 18.568 19.000 0.063 0.000 0.822 63 A HN 0.177 nan 8.150 nan 0.000 0.444 64 E N -0.720 119.561 120.200 0.134 0.000 2.110 64 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 64 E C 2.074 178.791 176.600 0.194 0.000 0.988 64 E CA 1.412 57.933 56.400 0.202 0.000 0.804 64 E CB -0.110 29.661 29.700 0.118 0.000 0.745 64 E HN 0.655 nan 8.360 nan 0.000 0.458 65 K N 1.097 121.564 120.400 0.113 0.000 2.057 65 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 65 K C 2.054 178.718 176.600 0.107 0.000 1.050 65 K CA 0.761 57.097 56.287 0.083 0.000 0.935 65 K CB -0.024 32.499 32.500 0.039 0.000 0.715 65 K HN 0.034 nan 8.250 nan 0.000 0.439 66 L N 0.008 121.287 121.223 0.093 0.000 2.083 66 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 66 L C 2.268 179.306 176.870 0.280 0.000 1.083 66 L CA 0.810 55.688 54.840 0.063 0.000 0.752 66 L CB -0.420 41.575 42.059 -0.106 0.000 0.899 66 L HN 0.231 nan 8.230 nan 0.000 0.433 67 F N 1.370 121.431 119.950 0.184 0.000 2.146 67 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 67 F C 2.416 178.430 175.800 0.357 0.000 1.096 67 F CA 1.335 59.524 58.000 0.314 0.000 1.275 67 F CB -0.507 38.664 39.000 0.286 0.000 1.008 67 F HN 0.102 nan 8.300 nan 0.000 0.480 68 N N 0.680 119.534 118.700 0.257 0.000 2.061 68 N HA -0.226 4.513 4.740 -0.001 0.000 0.193 68 N C 1.834 177.432 175.510 0.147 0.000 1.030 68 N CA 1.877 55.031 53.050 0.173 0.000 0.856 68 N CB -0.661 37.878 38.487 0.087 0.000 1.023 68 N HN 0.518 nan 8.380 nan 0.000 0.424 69 Q N 0.191 120.074 119.800 0.137 0.000 2.124 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.001 177.076 176.000 0.125 0.000 0.977 69 Q CA 1.128 56.997 55.803 0.109 0.000 0.850 69 Q CB -0.011 28.779 28.738 0.088 0.000 0.901 69 Q HN 0.361 nan 8.270 nan 0.000 0.429 70 D N -0.234 120.286 120.400 0.201 0.000 2.162 70 D HA -0.070 4.569 4.640 -0.001 0.000 0.203 70 D C 1.930 178.361 176.300 0.219 0.000 0.967 70 D CA 0.660 54.776 54.000 0.194 0.000 0.840 70 D CB 0.068 41.026 40.800 0.263 0.000 0.972 70 D HN 0.033 nan 8.370 nan 0.000 0.482 71 V N 0.985 121.008 119.914 0.181 0.000 2.427 71 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 71 V C 2.038 178.127 176.094 -0.008 0.000 1.051 71 V CA 1.585 63.884 62.300 -0.001 0.000 1.048 71 V CB -0.342 31.155 31.823 -0.543 0.000 0.666 71 V HN 0.073 nan 8.190 nan 0.000 0.456 72 D N 0.400 120.818 120.400 0.029 0.000 2.097 72 D HA -0.145 4.494 4.640 -0.001 0.000 0.195 72 D C 2.168 178.473 176.300 0.008 0.000 0.989 72 D CA 1.509 55.523 54.000 0.023 0.000 0.827 72 D CB -0.153 40.673 40.800 0.044 0.000 0.966 72 D HN 0.349 nan 8.370 nan 0.000 0.456 73 A N 0.488 123.320 122.820 0.020 0.000 1.908 73 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 73 A C 2.342 179.917 177.584 -0.015 0.000 1.181 73 A CA 2.358 54.396 52.037 0.001 0.000 0.627 73 A CB -1.124 17.878 19.000 0.005 0.000 0.818 73 A HN 0.336 nan 8.150 nan 0.000 0.445 74 A N -0.513 122.310 122.820 0.004 0.000 1.845 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.215 74 A C 2.236 179.796 177.584 -0.041 0.000 1.195 74 A CA 1.899 53.940 52.037 0.008 0.000 0.616 74 A CB -1.184 17.878 19.000 0.103 0.000 0.832 74 A HN 0.454 nan 8.150 nan 0.000 0.443 75 V N 0.043 119.923 119.914 -0.057 0.000 2.282 75 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 75 V C 2.694 178.689 176.094 -0.165 0.000 1.057 75 V CA 2.526 64.746 62.300 -0.133 0.000 1.032 75 V CB -0.867 30.900 31.823 -0.094 0.000 0.645 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N -0.221 120.221 120.500 -0.096 0.000 2.081 76 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 76 R C 2.494 178.741 176.300 -0.088 0.000 1.131 76 R CA 1.403 57.452 56.100 -0.085 0.000 0.960 76 R CB -0.881 29.391 30.300 -0.047 0.000 0.856 76 R HN 0.620 nan 8.270 nan 0.000 0.436 77 G N 1.314 110.070 108.800 -0.074 0.000 2.514 77 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 77 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 77 G C 1.433 176.284 174.900 -0.081 0.000 1.198 77 G CA 0.872 45.934 45.100 -0.064 0.000 0.780 77 G HN 0.186 nan 8.290 nan 0.000 0.565 78 I N 0.429 120.931 120.570 -0.113 0.000 2.151 78 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 78 I C 2.613 178.633 176.117 -0.160 0.000 1.080 78 I CA 0.922 62.140 61.300 -0.137 0.000 1.339 78 I CB -0.137 37.718 38.000 -0.242 0.000 1.039 78 I HN 0.127 nan 8.210 nan 0.000 0.409 79 L N -0.226 120.871 121.223 -0.211 0.000 2.465 79 L HA -0.089 4.250 4.340 -0.001 0.000 0.224 79 L C 2.403 179.220 176.870 -0.088 0.000 1.145 79 L CA 0.758 55.495 54.840 -0.171 0.000 0.834 79 L CB -0.391 41.555 42.059 -0.188 0.000 0.944 79 L HN 0.159 nan 8.230 nan 0.000 0.451 80 R N -0.799 119.656 120.500 -0.075 0.000 2.223 80 R HA 0.060 4.399 4.340 -0.001 0.000 0.198 80 R C 0.754 177.034 176.300 -0.034 0.000 0.984 80 R CA -0.118 55.954 56.100 -0.046 0.000 1.018 80 R CB 0.034 30.310 30.300 -0.040 0.000 0.945 80 R HN 0.209 nan 8.270 nan 0.000 0.479 81 N N 1.083 119.761 118.700 -0.036 0.000 2.458 81 N HA 0.042 4.781 4.740 -0.001 0.000 0.270 81 N C 0.558 176.063 175.510 -0.008 0.000 1.102 81 N CA 0.166 53.204 53.050 -0.020 0.000 0.967 81 N CB 1.668 40.144 38.487 -0.019 0.000 1.078 81 N HN 0.049 nan 8.380 nan 0.000 0.471 82 A N 4.581 127.399 122.820 -0.003 0.000 1.978 82 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 82 A C 1.893 179.483 177.584 0.010 0.000 1.170 82 A CA 1.496 53.535 52.037 0.004 0.000 0.636 82 A CB -0.058 18.944 19.000 0.003 0.000 0.810 82 A HN 0.743 nan 8.150 nan 0.000 0.448 83 K N -0.402 120.004 120.400 0.011 0.000 2.137 83 K HA 0.217 4.536 4.320 -0.001 0.000 0.202 83 K C 1.665 178.282 176.600 0.028 0.000 1.052 83 K CA 0.818 57.116 56.287 0.018 0.000 0.961 83 K CB -0.209 32.302 32.500 0.018 0.000 0.741 83 K HN 0.468 nan 8.250 nan 0.000 0.452 84 L N 0.442 121.681 121.223 0.026 0.000 2.209 84 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 84 L C 2.362 179.277 176.870 0.075 0.000 1.094 84 L CA 0.736 55.603 54.840 0.046 0.000 0.790 84 L CB -0.314 41.760 42.059 0.026 0.000 0.932 84 L HN 0.104 nan 8.230 nan 0.000 0.447 85 K N 0.697 121.122 120.400 0.043 0.000 2.044 85 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 85 K C -0.479 176.189 176.600 0.113 0.000 1.049 85 K CA 1.662 57.986 56.287 0.062 0.000 0.927 85 K CB -0.728 31.785 32.500 0.022 0.000 0.713 85 K HN 0.190 nan 8.250 nan 0.000 0.443 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.483 178.835 177.300 0.086 0.000 1.149 86 P CA 1.049 64.192 63.100 0.071 0.000 0.817 86 P CB -0.013 31.712 31.700 0.042 0.000 0.785 87 V N -0.795 119.177 119.914 0.096 0.000 2.270 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.555 178.729 176.094 0.133 0.000 1.043 87 V CA 1.713 64.072 62.300 0.099 0.000 1.014 87 V CB -1.656 30.218 31.823 0.085 0.000 0.645 87 V HN -0.038 nan 8.190 nan 0.000 0.447 88 Y N 1.586 121.915 120.300 0.048 0.000 2.114 88 Y HA -0.313 4.235 4.550 -0.003 0.000 0.282 88 Y C 2.423 178.352 175.900 0.048 0.000 1.165 88 Y CA 2.233 60.364 58.100 0.052 0.000 1.148 88 Y CB -0.390 38.090 38.460 0.034 0.000 0.972 88 Y HN 0.313 nan 8.280 nan 0.000 0.504 89 D N -0.841 119.692 120.400 0.221 0.000 2.221 89 D HA -0.169 4.470 4.640 -0.001 0.000 0.204 89 D C 2.362 178.694 176.300 0.052 0.000 0.982 89 D CA 1.596 55.680 54.000 0.140 0.000 0.857 89 D CB -0.427 40.447 40.800 0.123 0.000 0.934 89 D HN 0.514 nan 8.370 nan 0.000 0.475 90 S N -0.663 115.067 115.700 0.050 0.000 2.496 90 S HA 0.019 4.488 4.470 -0.001 0.000 0.224 90 S C 1.044 175.672 174.600 0.047 0.000 0.996 90 S CA -0.107 58.121 58.200 0.047 0.000 0.927 90 S CB -0.097 63.135 63.200 0.055 0.000 0.774 90 S HN 0.081 nan 8.310 nan 0.000 0.524 91 L N 2.915 124.136 121.223 -0.003 0.000 2.439 91 L HA 0.389 4.728 4.340 -0.001 0.000 0.259 91 L C 0.623 177.445 176.870 -0.080 0.000 1.129 91 L CA -0.972 53.862 54.840 -0.011 0.000 0.803 91 L CB 0.456 42.471 42.059 -0.074 0.000 1.161 91 L HN 0.348 nan 8.230 nan 0.000 0.462 92 D N 0.876 121.233 120.400 -0.072 0.000 2.398 92 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 92 D C 0.800 176.998 176.300 -0.170 0.000 1.227 92 D CA -0.056 53.881 54.000 -0.106 0.000 0.980 92 D CB 1.273 42.006 40.800 -0.112 0.000 1.106 92 D HN 0.569 nan 8.370 nan 0.000 0.493 93 A N 0.634 123.372 122.820 -0.137 0.000 1.883 93 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 93 A C 2.421 179.888 177.584 -0.195 0.000 1.186 93 A CA 1.902 53.862 52.037 -0.127 0.000 0.624 93 A CB -1.016 17.960 19.000 -0.039 0.000 0.822 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 V N -0.079 119.652 119.914 -0.304 0.000 2.295 94 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 94 V C 2.621 178.375 176.094 -0.566 0.000 1.049 94 V CA 2.217 64.165 62.300 -0.587 0.000 1.024 94 V CB -0.844 30.504 31.823 -0.791 0.000 0.648 94 V HN 0.515 nan 8.190 nan 0.000 0.447 95 R N -0.342 119.893 120.500 -0.442 0.000 2.120 95 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 95 R C 2.518 178.662 176.300 -0.260 0.000 1.123 95 R CA 1.260 57.142 56.100 -0.363 0.000 0.975 95 R CB -0.341 29.821 30.300 -0.230 0.000 0.866 95 R HN 0.465 nan 8.270 nan 0.000 0.446 96 R N 0.223 120.560 120.500 -0.271 0.000 2.105 96 R HA -0.117 4.222 4.340 -0.001 0.000 0.239 96 R C 2.279 178.504 176.300 -0.125 0.000 1.135 96 R CA 1.423 57.334 56.100 -0.316 0.000 0.967 96 R CB -0.286 29.667 30.300 -0.578 0.000 0.861 96 R HN 0.212 nan 8.270 nan 0.000 0.442 97 A N 0.898 123.627 122.820 -0.152 0.000 1.933 97 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 97 A C 2.328 179.818 177.584 -0.156 0.000 1.175 97 A CA 1.586 53.578 52.037 -0.076 0.000 0.628 97 A CB -0.588 18.424 19.000 0.020 0.000 0.814 97 A HN 0.402 nan 8.150 nan 0.000 0.444 98 A N -0.527 122.078 122.820 -0.358 0.000 1.933 98 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 98 A C 2.128 179.529 177.584 -0.304 0.000 1.175 98 A CA 1.710 53.417 52.037 -0.550 0.000 0.628 98 A CB -0.547 17.649 19.000 -1.340 0.000 0.814 98 A HN 0.703 nan 8.150 nan 0.000 0.444 99 L N -0.213 120.973 121.223 -0.061 0.000 2.109 99 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 99 L C 2.141 179.082 176.870 0.119 0.000 1.086 99 L CA 1.487 56.452 54.840 0.209 0.000 0.760 99 L CB -0.331 41.913 42.059 0.309 0.000 0.910 99 L HN 0.416 nan 8.230 nan 0.000 0.437 100 I N -0.023 120.608 120.570 0.102 0.000 2.264 100 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 100 I C 2.352 178.512 176.117 0.071 0.000 1.111 100 I CA 1.345 62.696 61.300 0.084 0.000 1.382 100 I CB -0.639 37.398 38.000 0.061 0.000 1.060 100 I HN 0.465 nan 8.210 nan 0.000 0.418 101 N N 1.388 120.101 118.700 0.022 0.000 2.120 101 N HA -0.188 4.551 4.740 -0.001 0.000 0.188 101 N C 1.934 177.517 175.510 0.122 0.000 1.024 101 N CA 1.736 54.811 53.050 0.041 0.000 0.852 101 N CB -0.068 38.424 38.487 0.008 0.000 1.003 101 N HN 0.301 nan 8.380 nan 0.000 0.424 102 M N -0.155 119.477 119.600 0.053 0.000 2.132 102 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 102 M C 2.176 178.452 176.300 -0.040 0.000 1.065 102 M CA 0.898 56.163 55.300 -0.059 0.000 1.122 102 M CB -0.014 32.450 32.600 -0.228 0.000 1.365 102 M HN -0.053 nan 8.290 nan 0.000 0.411 103 V N -0.167 119.751 119.914 0.008 0.000 2.358 103 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 103 V C 2.077 178.218 176.094 0.078 0.000 1.047 103 V CA 1.729 64.035 62.300 0.010 0.000 1.035 103 V CB -0.738 31.093 31.823 0.012 0.000 0.658 103 V HN 0.369 nan 8.190 nan 0.000 0.452 104 F N 0.692 120.638 119.950 -0.008 0.000 2.120 104 F HA -0.298 4.228 4.527 -0.002 0.000 0.300 104 F C 2.599 178.427 175.800 0.047 0.000 1.095 104 F CA 2.519 60.535 58.000 0.026 0.000 1.249 104 F CB -0.101 38.931 39.000 0.053 0.000 0.995 104 F HN 0.153 nan 8.300 nan 0.000 0.480 105 Q N -0.069 119.919 119.800 0.313 0.000 2.096 105 Q HA -0.137 4.202 4.340 -0.001 0.000 0.197 105 Q C 1.880 177.944 176.000 0.105 0.000 0.964 105 Q CA 1.742 57.697 55.803 0.252 0.000 0.838 105 Q CB -0.021 28.913 28.738 0.326 0.000 0.906 105 Q HN 0.610 nan 8.270 nan 0.000 0.444 106 M N -2.344 117.278 119.600 0.037 0.000 2.308 106 M HA 0.420 4.899 4.480 -0.001 0.000 0.269 106 M C 0.514 176.799 176.300 -0.025 0.000 1.040 106 M CA 0.470 55.773 55.300 0.005 0.000 1.024 106 M CB 1.389 33.976 32.600 -0.021 0.000 1.465 106 M HN 0.094 nan 8.290 nan 0.000 0.517 107 G N 1.827 110.602 108.800 -0.043 0.000 2.712 107 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.686 107 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.686 107 G C -0.237 174.637 174.900 -0.043 0.000 1.321 107 G CA -0.050 45.021 45.100 -0.048 0.000 0.813 107 G HN 0.489 nan 8.290 nan 0.000 0.599 108 E N -0.367 119.810 120.200 -0.037 0.000 2.051 108 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 108 E C 2.778 179.367 176.600 -0.018 0.000 0.991 108 E CA 1.990 58.371 56.400 -0.030 0.000 0.799 108 E CB -0.102 29.582 29.700 -0.027 0.000 0.748 108 E HN 0.627 nan 8.360 nan 0.000 0.449 109 T N -0.209 114.339 114.554 -0.011 0.000 2.746 109 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 109 T C 1.821 176.539 174.700 0.030 0.000 1.039 109 T CA 1.147 63.251 62.100 0.007 0.000 1.142 109 T CB -0.634 68.236 68.868 0.003 0.000 0.866 109 T HN 0.362 nan 8.240 nan 0.000 0.444 110 G N 1.199 110.012 108.800 0.023 0.000 2.433 110 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G C 1.707 176.649 174.900 0.071 0.000 1.186 110 G CA 1.000 46.136 45.100 0.060 0.000 0.779 110 G HN 0.442 nan 8.290 nan 0.000 0.543 111 V N 1.647 121.523 119.914 -0.064 0.000 2.358 111 V HA -0.068 4.051 4.120 -0.001 0.000 0.246 111 V C 3.303 179.396 176.094 -0.001 0.000 1.047 111 V CA 1.785 63.976 62.300 -0.182 0.000 1.035 111 V CB -0.890 30.801 31.823 -0.219 0.000 0.658 111 V HN 0.464 nan 8.190 nan 0.000 0.452 112 A N 0.643 123.478 122.820 0.025 0.000 2.131 112 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 112 A C 2.211 179.853 177.584 0.098 0.000 1.158 112 A CA 1.636 53.702 52.037 0.048 0.000 0.665 112 A CB -0.870 18.146 19.000 0.027 0.000 0.795 112 A HN 0.572 nan 8.150 nan 0.000 0.460 113 G N -2.092 106.807 108.800 0.164 0.000 2.813 113 G HA2 0.159 4.118 3.960 -0.001 0.000 0.209 113 G HA3 0.159 4.118 3.960 -0.001 0.000 0.209 113 G C 0.319 175.331 174.900 0.187 0.000 1.150 113 G CA -0.074 45.121 45.100 0.159 0.000 0.785 113 G HN 0.359 nan 8.290 nan 0.000 0.535 114 F N 2.317 122.244 119.950 -0.038 0.000 2.833 114 F HA 0.238 4.763 4.527 -0.003 0.000 0.327 114 F C 1.996 177.773 175.800 -0.039 0.000 1.184 114 F CA -0.689 57.286 58.000 -0.041 0.000 1.328 114 F CB -0.661 38.296 39.000 -0.073 0.000 1.440 114 F HN -0.075 nan 8.300 nan 0.000 0.569 115 T N -0.326 114.277 114.554 0.082 0.000 2.620 115 T HA -0.282 4.067 4.350 -0.001 0.000 0.267 115 T C 2.046 176.763 174.700 0.027 0.000 1.044 115 T CA 2.012 64.138 62.100 0.043 0.000 1.161 115 T CB -0.082 68.793 68.868 0.011 0.000 0.862 115 T HN 0.348 nan 8.240 nan 0.000 0.438 116 N N 1.137 119.841 118.700 0.007 0.000 2.084 116 N HA -0.046 4.693 4.740 -0.001 0.000 0.190 116 N C 2.223 177.735 175.510 0.004 0.000 1.030 116 N CA 1.386 54.433 53.050 -0.006 0.000 0.849 116 N CB -0.654 37.819 38.487 -0.023 0.000 1.012 116 N HN 0.350 nan 8.380 nan 0.000 0.423 117 S N 1.630 117.354 115.700 0.040 0.000 2.399 117 S HA 0.002 4.472 4.470 -0.001 0.000 0.231 117 S C 2.193 176.780 174.600 -0.021 0.000 1.022 117 S CA 0.583 58.800 58.200 0.029 0.000 0.983 117 S CB -0.347 62.918 63.200 0.108 0.000 0.803 117 S HN 0.244 nan 8.310 nan 0.000 0.480 118 L N 0.966 122.193 121.223 0.008 0.000 2.042 118 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 118 L C 2.840 179.692 176.870 -0.030 0.000 1.076 118 L CA 1.348 56.175 54.840 -0.021 0.000 0.749 118 L CB -0.423 41.645 42.059 0.014 0.000 0.893 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N 0.032 120.517 120.500 -0.025 0.000 2.115 119 R HA -0.110 4.229 4.340 -0.001 0.000 0.230 119 R C 2.297 178.556 176.300 -0.069 0.000 1.111 119 R CA 1.136 57.213 56.100 -0.038 0.000 0.976 119 R CB -0.049 30.233 30.300 -0.030 0.000 0.870 119 R HN 0.310 nan 8.270 nan 0.000 0.445 120 M N 0.141 119.696 119.600 -0.074 0.000 2.229 120 M HA -0.122 4.357 4.480 -0.001 0.000 0.264 120 M C 1.999 178.202 176.300 -0.163 0.000 1.063 120 M CA 1.311 56.543 55.300 -0.113 0.000 1.114 120 M CB 0.014 32.563 32.600 -0.085 0.000 1.387 120 M HN 0.161 nan 8.290 nan 0.000 0.420 121 L N -0.530 120.632 121.223 -0.103 0.000 2.109 121 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 121 L C 2.588 179.415 176.870 -0.071 0.000 1.086 121 L CA 1.231 56.048 54.840 -0.038 0.000 0.760 121 L CB -0.585 41.462 42.059 -0.021 0.000 0.910 121 L HN 0.364 nan 8.230 nan 0.000 0.437 122 Q N -0.074 119.690 119.800 -0.060 0.000 2.135 122 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 122 Q C 2.054 177.986 176.000 -0.112 0.000 0.981 122 Q CA 1.477 57.252 55.803 -0.046 0.000 0.856 122 Q CB 0.105 28.826 28.738 -0.028 0.000 0.902 122 Q HN 0.533 nan 8.270 nan 0.000 0.425 123 Q N -0.185 119.510 119.800 -0.176 0.000 2.472 123 Q HA -0.030 4.310 4.340 -0.001 0.000 0.208 123 Q C -0.340 175.429 176.000 -0.385 0.000 0.958 123 Q CA 0.466 56.137 55.803 -0.219 0.000 0.932 123 Q CB 0.387 29.017 28.738 -0.180 0.000 1.007 123 Q HN 0.258 nan 8.270 nan 0.000 0.508 124 K N 0.044 120.042 120.400 -0.669 0.000 3.192 124 K HA -0.181 4.138 4.320 -0.001 0.000 0.278 124 K C -0.593 175.141 176.600 -1.443 0.000 1.164 124 K CA 0.533 55.963 56.287 -1.428 0.000 0.816 124 K CB -1.511 30.486 32.500 -0.838 0.000 1.256 124 K HN 0.215 nan 8.250 nan 0.000 0.497 125 R N 0.404 120.380 120.500 -0.873 0.000 3.436 125 R HA 0.138 4.477 4.340 -0.001 0.000 0.247 125 R C 0.741 176.874 176.300 -0.279 0.000 1.434 125 R CA -0.402 55.409 56.100 -0.482 0.000 1.543 125 R CB -0.223 29.919 30.300 -0.263 0.000 1.289 125 R HN 0.272 nan 8.270 nan 0.000 0.664 126 W N 0.725 122.021 121.300 -0.006 0.000 2.317 126 W HA -0.227 4.433 4.660 -0.000 0.000 0.318 126 W C 1.160 177.687 176.519 0.014 0.000 1.227 126 W CA 0.637 57.988 57.345 0.009 0.000 1.269 126 W CB -0.075 29.400 29.460 0.024 0.000 1.155 126 W HN 0.368 nan 8.180 nan 0.000 0.484 127 D N 0.045 120.579 120.400 0.223 0.000 2.144 127 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 127 D C 1.789 178.135 176.300 0.077 0.000 0.984 127 D CA 1.623 55.702 54.000 0.132 0.000 0.834 127 D CB -0.448 40.405 40.800 0.088 0.000 0.955 127 D HN 0.313 nan 8.370 nan 0.000 0.465 128 E N 0.680 120.901 120.200 0.035 0.000 2.072 128 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 128 E C 2.125 178.737 176.600 0.019 0.000 0.985 128 E CA 1.061 57.466 56.400 0.008 0.000 0.801 128 E CB -0.147 29.536 29.700 -0.028 0.000 0.750 128 E HN 0.227 nan 8.360 nan 0.000 0.452 129 A N 1.720 124.559 122.820 0.032 0.000 1.902 129 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 129 A C 2.448 180.075 177.584 0.072 0.000 1.181 129 A CA 1.712 53.769 52.037 0.033 0.000 0.623 129 A CB -0.778 18.241 19.000 0.031 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 A N -0.648 122.241 122.820 0.115 0.000 1.908 130 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 130 A C 2.249 179.872 177.584 0.064 0.000 1.181 130 A CA 1.877 53.992 52.037 0.130 0.000 0.627 130 A CB -0.927 18.159 19.000 0.144 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.445 131 V N 0.906 120.839 119.914 0.033 0.000 2.358 131 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 131 V C 2.495 178.579 176.094 -0.016 0.000 1.047 131 V CA 2.103 64.395 62.300 -0.013 0.000 1.035 131 V CB -0.861 30.956 31.823 -0.009 0.000 0.658 131 V HN 0.727 nan 8.190 nan 0.000 0.452 132 N N 0.150 118.859 118.700 0.015 0.000 2.120 132 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 132 N C 1.926 177.480 175.510 0.074 0.000 1.024 132 N CA 1.458 54.521 53.050 0.021 0.000 0.852 132 N CB -0.090 38.409 38.487 0.020 0.000 1.003 132 N HN 0.404 nan 8.380 nan 0.000 0.424 133 L N 0.996 122.312 121.223 0.155 0.000 2.081 133 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 133 L C 2.498 179.567 176.870 0.331 0.000 1.080 133 L CA 1.423 56.479 54.840 0.361 0.000 0.754 133 L CB -0.435 41.892 42.059 0.447 0.000 0.893 133 L HN 0.180 nan 8.230 nan 0.000 0.433 134 A N -0.469 122.352 122.820 0.003 0.000 2.121 134 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 134 A C 1.294 178.724 177.584 -0.256 0.000 1.154 134 A CA 0.900 52.647 52.037 -0.484 0.000 0.679 134 A CB -0.327 18.148 19.000 -0.876 0.000 0.795 134 A HN 0.304 nan 8.150 nan 0.000 0.458 135 K N 1.530 121.900 120.400 -0.050 0.000 2.518 135 K HA 0.283 4.603 4.320 -0.001 0.000 0.244 135 K C -0.570 176.057 176.600 0.044 0.000 1.232 135 K CA 0.236 56.517 56.287 -0.009 0.000 1.189 135 K CB 0.046 32.528 32.500 -0.030 0.000 1.737 135 K HN 0.460 nan 8.250 nan 0.000 0.333 136 S N -1.258 114.533 115.700 0.153 0.000 2.565 136 S HA 0.287 4.756 4.470 -0.001 0.000 0.269 136 S C 0.477 175.248 174.600 0.286 0.000 1.153 136 S CA -1.158 57.162 58.200 0.199 0.000 0.835 136 S CB 1.880 65.308 63.200 0.380 0.000 1.122 136 S HN 0.452 nan 8.310 nan 0.000 0.462 137 R N -0.061 120.589 120.500 0.249 0.000 2.091 137 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 137 R C 1.896 178.411 176.300 0.358 0.000 1.136 137 R CA 2.254 58.507 56.100 0.255 0.000 0.959 137 R CB -0.490 29.941 30.300 0.219 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.411 121.875 121.300 0.273 0.000 2.333 138 W HA -0.304 4.356 4.660 0.000 0.000 0.316 138 W C 1.861 178.548 176.519 0.281 0.000 1.215 138 W CA 1.882 59.410 57.345 0.305 0.000 1.278 138 W CB -0.942 28.764 29.460 0.409 0.000 1.154 138 W HN 0.199 nan 8.180 nan 0.000 0.486 139 Y N 1.665 122.033 120.300 0.114 0.000 2.181 139 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 139 Y C 2.174 178.014 175.900 -0.101 0.000 1.146 139 Y CA 2.748 60.715 58.100 -0.221 0.000 1.164 139 Y CB -1.004 37.437 38.460 -0.033 0.000 0.982 139 Y HN 0.051 nan 8.280 nan 0.000 0.515 140 N N -0.519 118.280 118.700 0.165 0.000 2.166 140 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 140 N C 1.580 177.065 175.510 -0.043 0.000 1.019 140 N CA 1.440 54.528 53.050 0.063 0.000 0.856 140 N CB -0.094 38.475 38.487 0.136 0.000 0.993 140 N HN 0.390 nan 8.380 nan 0.000 0.426 141 Q N -0.642 119.159 119.800 0.001 0.000 2.269 141 Q HA 0.013 4.352 4.340 -0.001 0.000 0.201 141 Q C 0.185 176.103 176.000 -0.136 0.000 0.946 141 Q CA 0.946 56.746 55.803 -0.004 0.000 0.877 141 Q CB 0.354 29.182 28.738 0.150 0.000 0.963 141 Q HN 0.433 nan 8.270 nan 0.000 0.472 142 H N 0.307 119.188 119.070 -0.314 0.000 2.439 142 H HA 0.198 4.753 4.556 -0.001 0.000 0.228 142 H C -1.963 173.039 175.328 -0.544 0.000 1.423 142 H CA -2.260 53.526 56.048 -0.437 0.000 1.386 142 H CB 1.014 30.481 29.762 -0.491 0.000 1.641 142 H HN -0.103 nan 8.280 nan 0.000 0.508 143 P HA -0.160 nan 4.420 nan 0.000 0.215 143 P C 1.331 178.419 177.300 -0.354 0.000 1.157 143 P CA 1.111 63.848 63.100 -0.604 0.000 0.874 143 P CB 0.724 32.136 31.700 -0.481 0.000 0.790 144 N N -0.576 118.066 118.700 -0.097 0.000 2.142 144 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 144 N C 1.995 177.402 175.510 -0.172 0.000 1.023 144 N CA 0.881 53.879 53.050 -0.087 0.000 0.852 144 N CB -0.650 37.833 38.487 -0.006 0.000 0.998 144 N HN 0.173 nan 8.380 nan 0.000 0.424 145 R N 0.997 121.306 120.500 -0.319 0.000 2.062 145 R HA 0.023 4.363 4.340 -0.001 0.000 0.231 145 R C 2.044 178.146 176.300 -0.331 0.000 1.136 145 R CA 1.265 57.090 56.100 -0.458 0.000 0.948 145 R CB -0.295 29.437 30.300 -0.945 0.000 0.845 145 R HN 0.145 nan 8.270 nan 0.000 0.430 146 A N 1.649 124.148 122.820 -0.535 0.000 1.892 146 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 146 A C 2.077 179.538 177.584 -0.206 0.000 1.188 146 A CA 1.881 53.490 52.037 -0.712 0.000 0.631 146 A CB -0.451 17.782 19.000 -1.278 0.000 0.822 146 A HN 0.376 nan 8.150 nan 0.000 0.447 147 K N -0.758 119.560 120.400 -0.137 0.000 2.074 147 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 147 K C 2.336 178.929 176.600 -0.011 0.000 1.048 147 K CA 1.725 58.020 56.287 0.014 0.000 0.926 147 K CB -0.229 32.266 32.500 -0.008 0.000 0.713 147 K HN 0.442 nan 8.250 nan 0.000 0.444 148 R N 0.375 120.813 120.500 -0.103 0.000 2.081 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 148 R C 2.357 178.682 176.300 0.042 0.000 1.131 148 R CA 1.276 57.274 56.100 -0.170 0.000 0.960 148 R CB -0.485 29.512 30.300 -0.506 0.000 0.856 148 R HN 0.027 nan 8.270 nan 0.000 0.436 149 V N 1.522 121.516 119.914 0.134 0.000 2.295 149 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 149 V C 2.301 178.504 176.094 0.182 0.000 1.049 149 V CA 1.717 64.136 62.300 0.200 0.000 1.024 149 V CB -0.364 31.700 31.823 0.402 0.000 0.648 149 V HN 0.271 nan 8.190 nan 0.000 0.447 150 I N 0.034 120.794 120.570 0.315 0.000 2.208 150 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 150 I C 2.489 178.746 176.117 0.235 0.000 1.097 150 I CA 1.927 63.456 61.300 0.381 0.000 1.363 150 I CB -0.592 37.599 38.000 0.318 0.000 1.051 150 I HN 0.335 nan 8.210 nan 0.000 0.413 151 T N -0.258 114.369 114.554 0.122 0.000 2.833 151 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 151 T C 1.855 176.559 174.700 0.007 0.000 1.054 151 T CA 1.809 63.945 62.100 0.061 0.000 1.135 151 T CB -0.322 68.560 68.868 0.024 0.000 0.869 151 T HN 0.376 nan 8.240 nan 0.000 0.466 152 T N 1.635 116.174 114.554 -0.026 0.000 2.777 152 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 152 T C 1.499 176.048 174.700 -0.252 0.000 1.040 152 T CA 0.870 62.858 62.100 -0.187 0.000 1.141 152 T CB -0.405 68.312 68.868 -0.252 0.000 0.868 152 T HN 0.259 nan 8.240 nan 0.000 0.444 153 F N 1.300 121.177 119.950 -0.121 0.000 2.186 153 F HA 0.131 4.658 4.527 -0.001 0.000 0.299 153 F C 2.532 178.183 175.800 -0.248 0.000 1.090 153 F CA 0.465 58.363 58.000 -0.169 0.000 1.307 153 F CB -0.362 38.650 39.000 0.020 0.000 1.019 153 F HN -0.018 nan 8.300 nan 0.000 0.489 154 R N -0.271 120.289 120.500 0.099 0.000 2.062 154 R HA -0.120 4.219 4.340 -0.001 0.000 0.229 154 R C 2.273 178.501 176.300 -0.121 0.000 1.128 154 R CA 2.027 58.163 56.100 0.061 0.000 0.960 154 R CB -0.431 29.938 30.300 0.114 0.000 0.855 154 R HN 0.395 nan 8.270 nan 0.000 0.432 155 T N -4.187 110.275 114.554 -0.154 0.000 3.031 155 T HA 0.135 4.484 4.350 -0.001 0.000 0.254 155 T C 1.398 175.913 174.700 -0.308 0.000 1.060 155 T CA 0.755 62.744 62.100 -0.184 0.000 1.135 155 T CB 0.448 69.251 68.868 -0.107 0.000 0.896 155 T HN 0.400 nan 8.240 nan 0.000 0.472 156 G N 1.623 110.176 108.800 -0.411 0.000 2.155 156 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 156 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 156 G C 0.298 174.959 174.900 -0.398 0.000 0.983 156 G CA 0.931 45.756 45.100 -0.460 0.000 0.676 156 G HN 1.239 nan 8.290 nan 0.000 0.528 157 T N -4.688 109.661 114.554 -0.342 0.000 2.883 157 T HA 0.602 4.952 4.350 -0.001 0.000 0.284 157 T C 0.404 174.913 174.700 -0.318 0.000 1.041 157 T CA -0.355 61.570 62.100 -0.291 0.000 1.007 157 T CB 1.354 70.162 68.868 -0.100 0.000 1.220 157 T HN 0.286 nan 8.240 nan 0.000 0.552 158 W N 0.149 121.445 121.300 -0.007 0.000 3.239 158 W HA 0.244 4.903 4.660 -0.001 0.000 0.368 158 W C 0.988 177.565 176.519 0.096 0.000 1.154 158 W CA -0.577 56.799 57.345 0.051 0.000 1.860 158 W CB 0.209 29.678 29.460 0.015 0.000 1.094 158 W HN 0.714 nan 8.180 nan 0.000 0.643 159 D N 1.003 121.528 120.400 0.209 0.000 2.172 159 D HA -0.253 4.387 4.640 -0.001 0.000 0.196 159 D C 2.198 178.565 176.300 0.112 0.000 0.999 159 D CA 1.850 55.931 54.000 0.135 0.000 0.856 159 D CB -0.717 40.120 40.800 0.062 0.000 0.934 159 D HN 0.213 nan 8.370 nan 0.000 0.453 160 A N -0.446 122.432 122.820 0.097 0.000 2.125 160 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 160 A C 1.440 178.913 177.584 -0.185 0.000 1.156 160 A CA 0.976 52.970 52.037 -0.072 0.000 0.671 160 A CB -0.572 18.330 19.000 -0.164 0.000 0.794 160 A HN 0.301 nan 8.150 nan 0.000 0.459 161 Y N -0.886 119.473 120.300 0.098 0.000 2.442 161 Y HA 0.257 4.806 4.550 -0.002 0.000 0.250 161 Y C 1.246 177.172 175.900 0.044 0.000 1.113 161 Y CA -0.064 58.083 58.100 0.077 0.000 1.273 161 Y CB 0.341 38.874 38.460 0.122 0.000 1.138 161 Y HN 0.080 nan 8.280 nan 0.000 0.522 162 K N 0.000 120.504 120.400 0.174 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.561 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543