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 1cwf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 2.231 122.165 119.914 0.033 0.000 2.789 2 V HA 0.617 4.740 4.120 0.004 0.000 0.311 2 V C -0.809 175.316 176.094 0.052 0.000 1.073 2 V CA -0.644 61.681 62.300 0.040 0.000 0.921 2 V CB 2.585 34.429 31.823 0.034 0.000 1.009 2 V HN 1.051 nan 8.190 nan 0.000 0.426 3 N N 6.519 125.260 118.700 0.068 0.000 2.492 3 N HA 0.296 5.039 4.740 0.004 0.000 0.260 3 N C -2.553 172.995 175.510 0.063 0.000 1.215 3 N CA -0.853 52.246 53.050 0.082 0.000 0.923 3 N CB 0.811 39.372 38.487 0.124 0.000 1.092 3 N HN 0.538 nan 8.380 nan 0.000 0.448 4 P HA 0.079 nan 4.420 nan 0.000 0.275 4 P C -0.962 176.375 177.300 0.062 0.000 1.228 4 P CA -0.124 63.012 63.100 0.060 0.000 0.786 4 P CB 0.905 32.644 31.700 0.064 0.000 0.927 5 T N 1.641 116.239 114.554 0.074 0.000 2.792 5 T HA 0.417 4.770 4.350 0.004 0.000 0.280 5 T C -0.081 174.701 174.700 0.137 0.000 0.990 5 T CA -0.396 61.756 62.100 0.086 0.000 0.960 5 T CB 1.043 69.952 68.868 0.068 0.000 0.939 5 T HN 0.104 nan 8.240 nan 0.000 0.439 6 V N 4.044 124.062 119.914 0.174 0.000 2.960 6 V HA 0.812 4.935 4.120 0.004 0.000 0.315 6 V C -0.929 175.315 176.094 0.250 0.000 1.087 6 V CA -0.982 61.440 62.300 0.204 0.000 0.982 6 V CB 1.810 33.762 31.823 0.215 0.000 1.039 6 V HN 0.876 nan 8.190 nan 0.000 0.437 7 F N 1.805 121.852 119.950 0.163 0.000 2.588 7 F HA 0.893 5.423 4.527 0.005 0.000 0.314 7 F C -1.797 174.238 175.800 0.392 0.000 1.069 7 F CA -1.215 56.860 58.000 0.126 0.000 0.931 7 F CB 1.609 40.650 39.000 0.070 0.000 1.260 7 F HN 0.221 nan 8.300 nan 0.000 0.465 8 F N 1.192 121.274 119.950 0.219 0.000 2.540 8 F HA 0.427 4.956 4.527 0.004 0.000 0.317 8 F C -0.754 175.231 175.800 0.307 0.000 1.104 8 F CA -1.493 56.615 58.000 0.181 0.000 0.913 8 F CB 1.871 41.072 39.000 0.336 0.000 1.170 8 F HN 0.454 nan 8.300 nan 0.000 0.450 9 D N 3.493 124.170 120.400 0.461 0.000 2.349 9 D HA 0.374 5.017 4.640 0.004 0.000 0.232 9 D C -0.118 176.331 176.300 0.249 0.000 1.071 9 D CA -0.110 54.093 54.000 0.339 0.000 0.832 9 D CB 1.552 42.538 40.800 0.309 0.000 1.086 9 D HN 0.071 nan 8.370 nan 0.000 0.504 10 I N 1.571 122.269 120.570 0.214 0.000 2.428 10 I HA 0.578 4.751 4.170 0.004 0.000 0.296 10 I C 0.497 176.678 176.117 0.106 0.000 0.985 10 I CA -0.890 60.514 61.300 0.173 0.000 1.260 10 I CB 0.965 39.051 38.000 0.144 0.000 1.389 10 I HN 0.263 nan 8.210 nan 0.000 0.484 11 A N 5.910 128.779 122.820 0.081 0.000 2.413 11 A HA 0.796 5.119 4.320 0.004 0.000 0.307 11 A C -1.067 176.505 177.584 -0.020 0.000 1.087 11 A CA -0.520 51.538 52.037 0.034 0.000 0.750 11 A CB 1.809 20.831 19.000 0.037 0.000 1.296 11 A HN 0.387 nan 8.150 nan 0.000 0.423 12 V N 2.226 122.094 119.914 -0.076 0.000 2.376 12 V HA 0.369 4.492 4.120 0.004 0.000 0.287 12 V C -0.588 175.420 176.094 -0.142 0.000 1.015 12 V CA -0.300 61.877 62.300 -0.204 0.000 0.834 12 V CB 0.966 32.574 31.823 -0.359 0.000 1.001 12 V HN 0.993 nan 8.190 nan 0.000 0.428 13 D N 4.521 124.848 120.400 -0.121 0.000 2.701 13 D HA -0.193 4.449 4.640 0.004 0.000 0.235 13 D C 1.390 177.669 176.300 -0.036 0.000 1.155 13 D CA 1.946 55.905 54.000 -0.069 0.000 0.649 13 D CB -1.030 39.727 40.800 -0.071 0.000 1.050 13 D HN 1.377 nan 8.370 nan 0.000 0.425 14 G N -0.969 107.817 108.800 -0.024 0.000 2.205 14 G HA2 -0.337 3.625 3.960 0.004 0.000 0.261 14 G HA3 -0.337 3.625 3.960 0.004 0.000 0.261 14 G C 0.034 174.934 174.900 -0.000 0.000 0.980 14 G CA 0.408 45.504 45.100 -0.006 0.000 0.632 14 G HN 0.421 nan 8.290 nan 0.000 0.533 15 E N 1.991 122.186 120.200 -0.009 0.000 2.146 15 E HA 0.332 4.684 4.350 0.004 0.000 0.282 15 E C -2.282 174.326 176.600 0.012 0.000 0.989 15 E CA -1.816 54.586 56.400 0.003 0.000 0.799 15 E CB 1.691 31.391 29.700 0.001 0.000 1.088 15 E HN 0.277 nan 8.360 nan 0.000 0.397 16 P HA -0.052 nan 4.420 nan 0.000 0.264 16 P C 0.252 177.576 177.300 0.041 0.000 1.193 16 P CA -0.067 63.057 63.100 0.039 0.000 0.763 16 P CB 1.034 32.758 31.700 0.041 0.000 0.810 17 L N 3.536 124.790 121.223 0.052 0.000 2.356 17 L HA 0.528 4.871 4.340 0.004 0.000 0.193 17 L C 0.926 177.829 176.870 0.055 0.000 1.087 17 L CA 1.895 56.770 54.840 0.057 0.000 0.817 17 L CB -0.491 41.608 42.059 0.067 0.000 1.035 17 L HN 0.689 nan 8.230 nan 0.000 0.482 18 G N -0.893 107.947 108.800 0.066 0.000 2.320 18 G HA2 0.293 4.255 3.960 0.004 0.000 0.296 18 G HA3 0.293 4.255 3.960 0.004 0.000 0.296 18 G C -1.649 173.301 174.900 0.085 0.000 1.306 18 G CA -0.724 44.410 45.100 0.057 0.000 0.836 18 G HN 0.198 nan 8.290 nan 0.000 0.517 19 R N -0.468 120.070 120.500 0.063 0.000 2.460 19 R HA 0.715 5.058 4.340 0.004 0.000 0.303 19 R C -1.154 175.159 176.300 0.022 0.000 0.968 19 R CA -0.494 55.663 56.100 0.095 0.000 0.889 19 R CB 1.772 32.101 30.300 0.048 0.000 1.123 19 R HN 0.394 nan 8.270 nan 0.000 0.455 20 V N 3.708 123.624 119.914 0.004 0.000 2.487 20 V HA 0.384 4.507 4.120 0.004 0.000 0.298 20 V C -0.452 175.369 176.094 -0.455 0.000 1.028 20 V CA -0.738 61.411 62.300 -0.252 0.000 0.860 20 V CB 1.637 33.270 31.823 -0.318 0.000 0.991 20 V HN 0.973 nan 8.190 nan 0.000 0.427 21 S N 4.073 119.477 115.700 -0.493 0.000 2.537 21 S HA 0.889 5.361 4.470 0.004 0.000 0.301 21 S C -1.093 173.123 174.600 -0.640 0.000 1.092 21 S CA -0.573 57.382 58.200 -0.409 0.000 1.048 21 S CB 1.543 64.670 63.200 -0.122 0.000 1.053 21 S HN 0.332 nan 8.310 nan 0.000 0.501 22 F N 0.344 120.214 119.950 -0.133 0.000 2.563 22 F HA 0.562 5.091 4.527 0.005 0.000 0.316 22 F C 0.276 175.961 175.800 -0.193 0.000 1.076 22 F CA -0.845 57.020 58.000 -0.225 0.000 0.921 22 F CB 1.825 40.607 39.000 -0.363 0.000 1.209 22 F HN 0.756 nan 8.300 nan 0.000 0.462 23 E N 3.114 123.279 120.200 -0.059 0.000 2.175 23 E HA 0.572 4.925 4.350 0.004 0.000 0.278 23 E C -1.627 174.765 176.600 -0.347 0.000 0.969 23 E CA -0.531 55.803 56.400 -0.111 0.000 0.796 23 E CB 1.111 30.779 29.700 -0.052 0.000 1.104 23 E HN 0.630 nan 8.360 nan 0.000 0.395 24 L N 4.286 125.372 121.223 -0.229 0.000 2.317 24 L HA 0.358 4.701 4.340 0.004 0.000 0.281 24 L C -0.506 176.268 176.870 -0.161 0.000 1.024 24 L CA -0.996 53.668 54.840 -0.294 0.000 0.810 24 L CB 0.855 42.895 42.059 -0.032 0.000 1.240 24 L HN 0.628 nan 8.230 nan 0.000 0.427 25 F N 2.022 121.991 119.950 0.031 0.000 2.659 25 F HA 0.216 4.746 4.527 0.005 0.000 0.360 25 F C 1.386 177.215 175.800 0.049 0.000 1.218 25 F CA -0.671 57.345 58.000 0.026 0.000 1.317 25 F CB -0.524 38.478 39.000 0.003 0.000 1.697 25 F HN 0.578 nan 8.300 nan 0.000 0.637 26 A N 0.792 123.727 122.820 0.190 0.000 2.067 26 A HA -0.177 4.146 4.320 0.004 0.000 0.219 26 A C 2.182 179.831 177.584 0.108 0.000 1.158 26 A CA 1.612 53.725 52.037 0.128 0.000 0.661 26 A CB -0.477 18.578 19.000 0.092 0.000 0.801 26 A HN 0.572 nan 8.150 nan 0.000 0.452 27 D N -0.476 119.994 120.400 0.116 0.000 2.312 27 D HA -0.112 4.531 4.640 0.004 0.000 0.211 27 D C 1.416 177.750 176.300 0.057 0.000 0.964 27 D CA 1.094 55.137 54.000 0.071 0.000 0.877 27 D CB -0.124 40.709 40.800 0.056 0.000 0.924 27 D HN 0.516 nan 8.370 nan 0.000 0.515 28 K N -0.096 120.356 120.400 0.087 0.000 2.424 28 K HA 0.129 4.451 4.320 0.004 0.000 0.198 28 K C 0.509 177.152 176.600 0.073 0.000 1.190 28 K CA 0.381 56.703 56.287 0.059 0.000 0.935 28 K CB 1.988 34.507 32.500 0.031 0.000 1.087 28 K HN 0.074 nan 8.250 nan 0.000 0.524 29 V N -0.004 119.979 119.914 0.116 0.000 2.464 29 V HA 0.224 4.347 4.120 0.004 0.000 0.255 29 V C -2.251 173.901 176.094 0.097 0.000 0.946 29 V CA -1.499 60.861 62.300 0.100 0.000 0.988 29 V CB 0.866 32.772 31.823 0.138 0.000 1.210 29 V HN -0.098 nan 8.190 nan 0.000 0.523 30 P HA -0.222 nan 4.420 nan 0.000 0.216 30 P C 1.487 178.815 177.300 0.047 0.000 1.153 30 P CA 1.663 64.797 63.100 0.056 0.000 0.858 30 P CB 0.631 32.351 31.700 0.034 0.000 0.789 31 K N -0.574 119.839 120.400 0.021 0.000 2.057 31 K HA -0.075 4.248 4.320 0.004 0.000 0.206 31 K C 2.064 178.693 176.600 0.049 0.000 1.050 31 K CA 1.852 58.131 56.287 -0.013 0.000 0.935 31 K CB -0.384 32.030 32.500 -0.144 0.000 0.715 31 K HN 0.043 nan 8.250 nan 0.000 0.439 32 T N 0.500 115.113 114.554 0.099 0.000 2.812 32 T HA -0.040 4.312 4.350 0.004 0.000 0.264 32 T C 1.838 176.490 174.700 -0.081 0.000 1.042 32 T CA 1.078 63.230 62.100 0.087 0.000 1.140 32 T CB -0.182 68.718 68.868 0.053 0.000 0.870 32 T HN 0.355 nan 8.240 nan 0.000 0.445 33 A N 1.634 124.471 122.820 0.027 0.000 1.902 33 A HA -0.115 4.208 4.320 0.004 0.000 0.217 33 A C 2.225 179.862 177.584 0.089 0.000 1.181 33 A CA 1.926 54.020 52.037 0.094 0.000 0.623 33 A CB -0.594 18.482 19.000 0.127 0.000 0.818 33 A HN 0.444 nan 8.150 nan 0.000 0.443 34 E N 0.736 120.971 120.200 0.058 0.000 2.077 34 E HA -0.225 4.128 4.350 0.004 0.000 0.193 34 E C 1.822 178.396 176.600 -0.044 0.000 0.989 34 E CA 1.796 58.210 56.400 0.024 0.000 0.800 34 E CB -0.474 29.253 29.700 0.044 0.000 0.746 34 E HN 0.617 nan 8.360 nan 0.000 0.452 35 N N -0.782 117.876 118.700 -0.070 0.000 2.036 35 N HA -0.203 4.540 4.740 0.004 0.000 0.195 35 N C 1.672 177.145 175.510 -0.062 0.000 1.037 35 N CA 1.723 54.662 53.050 -0.186 0.000 0.855 35 N CB -0.617 37.776 38.487 -0.155 0.000 1.033 35 N HN 0.263 nan 8.380 nan 0.000 0.423 36 F N 1.256 121.146 119.950 -0.100 0.000 2.134 36 F HA -0.027 4.503 4.527 0.005 0.000 0.299 36 F C 2.618 178.432 175.800 0.022 0.000 1.097 36 F CA 1.287 59.303 58.000 0.026 0.000 1.264 36 F CB -0.275 38.749 39.000 0.040 0.000 1.001 36 F HN 0.034 nan 8.300 nan 0.000 0.479 37 R N 0.274 120.859 120.500 0.142 0.000 2.073 37 R HA -0.167 4.176 4.340 0.004 0.000 0.234 37 R C 2.329 178.566 176.300 -0.105 0.000 1.134 37 R CA 1.433 57.560 56.100 0.045 0.000 0.952 37 R CB -0.714 29.618 30.300 0.053 0.000 0.850 37 R HN 0.349 nan 8.270 nan 0.000 0.433 38 A N 0.974 123.695 122.820 -0.164 0.000 1.972 38 A HA -0.095 4.228 4.320 0.004 0.000 0.219 38 A C 2.200 179.553 177.584 -0.385 0.000 1.169 38 A CA 1.030 52.909 52.037 -0.262 0.000 0.635 38 A CB -0.407 18.416 19.000 -0.295 0.000 0.810 38 A HN 0.346 nan 8.150 nan 0.000 0.446 39 L N -0.545 120.405 121.223 -0.455 0.000 2.217 39 L HA -0.097 4.245 4.340 0.004 0.000 0.211 39 L C 2.586 179.074 176.870 -0.638 0.000 1.107 39 L CA 1.169 55.574 54.840 -0.725 0.000 0.783 39 L CB -0.237 41.177 42.059 -1.074 0.000 0.919 39 L HN 0.306 nan 8.230 nan 0.000 0.442 40 S N -0.934 114.548 115.700 -0.363 0.000 2.414 40 S HA -0.113 4.359 4.470 0.004 0.000 0.227 40 S C 2.038 176.526 174.600 -0.187 0.000 1.022 40 S CA 1.536 59.646 58.200 -0.149 0.000 0.958 40 S CB -0.142 63.031 63.200 -0.046 0.000 0.797 40 S HN 0.610 nan 8.310 nan 0.000 0.493 41 T N -1.389 113.043 114.554 -0.204 0.000 3.054 41 T HA 0.306 4.659 4.350 0.004 0.000 0.259 41 T C 1.628 176.197 174.700 -0.217 0.000 1.092 41 T CA 0.943 62.941 62.100 -0.171 0.000 1.121 41 T CB -0.287 68.500 68.868 -0.136 0.000 0.912 41 T HN 0.530 nan 8.240 nan 0.000 0.489 42 G N 2.447 111.056 108.800 -0.319 0.000 2.153 42 G HA2 -0.345 3.618 3.960 0.004 0.000 0.252 42 G HA3 -0.345 3.618 3.960 0.004 0.000 0.252 42 G C 0.637 175.321 174.900 -0.360 0.000 0.994 42 G CA 0.602 45.479 45.100 -0.372 0.000 0.698 42 G HN 0.808 nan 8.290 nan 0.000 0.521 43 E N -0.268 119.735 120.200 -0.328 0.000 2.333 43 E HA -0.074 4.278 4.350 0.004 0.000 0.198 43 E C 1.640 178.040 176.600 -0.334 0.000 1.007 43 E CA 0.951 57.186 56.400 -0.275 0.000 0.845 43 E CB -0.087 29.488 29.700 -0.209 0.000 0.766 43 E HN 0.338 nan 8.360 nan 0.000 0.507 44 K N -0.050 120.030 120.400 -0.534 0.000 2.374 44 K HA 0.130 4.453 4.320 0.004 0.000 0.196 44 K C 1.109 177.356 176.600 -0.589 0.000 1.023 44 K CA 0.642 56.566 56.287 -0.606 0.000 1.103 44 K CB 1.078 33.024 32.500 -0.924 0.000 0.848 44 K HN 0.371 nan 8.250 nan 0.000 0.528 45 G N 1.615 110.121 108.800 -0.490 0.000 2.179 45 G HA2 -0.227 3.735 3.960 0.004 0.000 0.220 45 G HA3 -0.227 3.735 3.960 0.004 0.000 0.220 45 G C -0.068 174.752 174.900 -0.134 0.000 0.990 45 G CA 0.144 45.105 45.100 -0.231 0.000 0.646 45 G HN 0.306 nan 8.290 nan 0.000 0.517 46 F N -2.151 117.638 119.950 -0.269 0.000 2.693 46 F HA 0.855 5.384 4.527 0.004 0.000 0.309 46 F C 0.333 175.695 175.800 -0.730 0.000 1.129 46 F CA -0.702 57.047 58.000 -0.419 0.000 0.948 46 F CB 0.998 39.811 39.000 -0.312 0.000 1.315 46 F HN 1.097 nan 8.300 nan 0.000 0.447 47 G N 0.037 108.307 108.800 -0.883 0.000 2.325 47 G HA2 0.232 4.194 3.960 0.004 0.000 0.295 47 G HA3 0.232 4.194 3.960 0.004 0.000 0.295 47 G C -1.348 173.079 174.900 -0.789 0.000 1.274 47 G CA -0.602 43.852 45.100 -1.075 0.000 0.857 47 G HN 0.606 nan 8.290 nan 0.000 0.499 48 Y N 0.557 120.621 120.300 -0.394 0.000 2.439 48 Y HA 0.193 4.746 4.550 0.004 0.000 0.292 48 Y C 1.974 177.737 175.900 -0.228 0.000 1.130 48 Y CA 0.732 58.683 58.100 -0.248 0.000 1.254 48 Y CB -0.030 38.200 38.460 -0.385 0.000 1.000 48 Y HN 0.343 nan 8.280 nan 0.000 0.554 49 K N 0.454 120.800 120.400 -0.091 0.000 2.491 49 K HA 0.138 4.461 4.320 0.004 0.000 0.279 49 K C 1.186 177.784 176.600 -0.004 0.000 1.026 49 K CA 1.075 57.319 56.287 -0.072 0.000 1.070 49 K CB -0.237 32.212 32.500 -0.084 0.000 0.887 49 K HN 0.542 nan 8.250 nan 0.000 0.481 50 G N 2.298 111.105 108.800 0.012 0.000 2.199 50 G HA2 -0.318 3.644 3.960 0.004 0.000 0.254 50 G HA3 -0.318 3.644 3.960 0.004 0.000 0.254 50 G C 0.078 175.044 174.900 0.110 0.000 0.982 50 G CA 0.470 45.599 45.100 0.049 0.000 0.632 50 G HN 0.842 nan 8.290 nan 0.000 0.529 51 S N -0.443 115.341 115.700 0.140 0.000 2.681 51 S HA 0.742 5.214 4.470 0.004 0.000 0.270 51 S C 0.789 175.453 174.600 0.105 0.000 1.209 51 S CA 0.109 58.437 58.200 0.214 0.000 0.988 51 S CB 1.858 65.199 63.200 0.235 0.000 1.006 51 S HN 1.772 nan 8.310 nan 0.000 0.558 52 C N -0.961 118.409 119.300 0.116 0.000 2.822 52 C HA 0.830 5.293 4.460 0.004 0.000 0.341 52 C C -0.705 174.281 174.990 -0.006 0.000 1.301 52 C CA -1.301 57.777 59.018 0.101 0.000 1.706 52 C CB -0.302 27.530 27.740 0.154 0.000 2.178 52 C HN 0.735 nan 8.230 nan 0.000 0.481 53 F N 2.109 122.117 119.950 0.096 0.000 2.335 53 F HA 0.327 4.856 4.527 0.004 0.000 0.365 53 F C 1.984 177.799 175.800 0.026 0.000 1.122 53 F CA -0.156 57.864 58.000 0.033 0.000 1.151 53 F CB 0.298 39.322 39.000 0.040 0.000 1.282 53 F HN 0.788 nan 8.300 nan 0.000 0.513 54 H N 2.053 121.171 119.070 0.079 0.000 2.535 54 H HA 0.171 4.730 4.556 0.004 0.000 0.273 54 H C 0.336 175.710 175.328 0.076 0.000 0.983 54 H CA 0.180 56.268 56.048 0.067 0.000 1.238 54 H CB 0.372 30.146 29.762 0.020 0.000 1.412 54 H HN 0.470 nan 8.280 nan 0.000 0.562 55 R N 0.746 121.041 120.500 -0.341 0.000 2.510 55 R HA 0.502 4.845 4.340 0.004 0.000 0.294 55 R C -1.851 174.398 176.300 -0.085 0.000 1.056 55 R CA -0.415 55.574 56.100 -0.186 0.000 0.918 55 R CB 1.226 31.355 30.300 -0.285 0.000 1.187 55 R HN 0.110 nan 8.270 nan 0.000 0.437 56 I N 6.283 126.858 120.570 0.009 0.000 2.478 56 I HA 0.403 4.576 4.170 0.004 0.000 0.287 56 I C -0.510 175.643 176.117 0.059 0.000 1.042 56 I CA -0.752 60.569 61.300 0.034 0.000 1.067 56 I CB 2.250 40.290 38.000 0.068 0.000 1.233 56 I HN 0.502 nan 8.210 nan 0.000 0.431 57 I N 7.725 128.340 120.570 0.075 0.000 2.420 57 I HA 0.335 4.507 4.170 0.004 0.000 0.282 57 I C -2.410 173.797 176.117 0.150 0.000 1.019 57 I CA -2.027 59.359 61.300 0.144 0.000 1.130 57 I CB 1.713 39.883 38.000 0.284 0.000 1.262 57 I HN 0.160 nan 8.210 nan 0.000 0.454 58 P HA 0.009 nan 4.420 nan 0.000 0.264 58 P C 0.971 178.348 177.300 0.130 0.000 1.183 58 P CA 0.855 64.008 63.100 0.088 0.000 0.763 58 P CB 0.588 32.318 31.700 0.050 0.000 0.807 59 G N 1.267 110.144 108.800 0.128 0.000 2.184 59 G HA2 -0.342 3.621 3.960 0.004 0.000 0.264 59 G HA3 -0.342 3.621 3.960 0.004 0.000 0.264 59 G C 0.365 175.434 174.900 0.282 0.000 0.975 59 G CA 0.357 45.553 45.100 0.160 0.000 0.642 59 G HN 0.521 nan 8.290 nan 0.000 0.536 60 F N 0.498 120.503 119.950 0.091 0.000 2.199 60 F HA 0.727 5.256 4.527 0.004 0.000 0.244 60 F C 0.619 176.482 175.800 0.105 0.000 1.027 60 F CA 1.529 59.600 58.000 0.118 0.000 1.207 60 F CB 0.162 39.231 39.000 0.116 0.000 1.500 60 F HN 0.520 nan 8.300 nan 0.000 0.622 61 M N -0.557 118.901 119.600 -0.238 0.000 3.012 61 M HA 0.483 4.966 4.480 0.004 0.000 0.272 61 M C -1.989 174.232 176.300 -0.131 0.000 1.187 61 M CA -1.172 53.969 55.300 -0.265 0.000 0.813 61 M CB 1.728 34.023 32.600 -0.508 0.000 1.626 61 M HN -0.069 nan 8.290 nan 0.000 0.507 62 C N 1.299 120.597 119.300 -0.004 0.000 2.340 62 C HA 0.804 5.266 4.460 0.004 0.000 0.323 62 C C -0.732 174.375 174.990 0.195 0.000 1.260 62 C CA -0.356 58.713 59.018 0.086 0.000 1.464 62 C CB 1.128 28.889 27.740 0.035 0.000 2.156 62 C HN 0.842 nan 8.230 nan 0.000 0.476 63 Q N 1.892 121.729 119.800 0.061 0.000 2.312 63 Q HA 0.712 5.055 4.340 0.004 0.000 0.263 63 Q C -0.124 175.647 176.000 -0.383 0.000 0.995 63 Q CA -0.079 55.624 55.803 -0.166 0.000 0.853 63 Q CB 1.920 30.484 28.738 -0.290 0.000 1.300 63 Q HN 0.990 nan 8.270 nan 0.000 0.448 64 G N -0.076 108.244 108.800 -0.800 0.000 2.706 64 G HA2 0.582 4.545 3.960 0.004 0.000 0.307 64 G HA3 0.582 4.545 3.960 0.004 0.000 0.307 64 G C 0.049 174.511 174.900 -0.730 0.000 1.307 64 G CA -0.133 44.454 45.100 -0.854 0.000 0.790 64 G HN 1.101 nan 8.290 nan 0.000 0.503 65 G N -0.793 107.837 108.800 -0.284 0.000 2.184 65 G HA2 -0.169 3.793 3.960 0.004 0.000 0.206 65 G HA3 -0.169 3.793 3.960 0.004 0.000 0.206 65 G C 0.045 175.071 174.900 0.210 0.000 0.995 65 G CA 0.634 45.887 45.100 0.256 0.000 0.651 65 G HN 0.970 nan 8.290 nan 0.000 0.511 66 D N 1.004 121.384 120.400 -0.033 0.000 2.453 66 D HA 0.454 5.097 4.640 0.004 0.000 0.223 66 D C 1.366 177.451 176.300 -0.359 0.000 1.183 66 D CA -0.875 52.968 54.000 -0.261 0.000 0.933 66 D CB -0.602 39.986 40.800 -0.354 0.000 1.038 66 D HN 0.345 nan 8.370 nan 0.000 0.513 67 F N 1.187 120.969 119.950 -0.279 0.000 2.765 67 F HA 0.172 4.702 4.527 0.004 0.000 0.302 67 F C 1.603 177.039 175.800 -0.606 0.000 1.111 67 F CA 0.126 57.850 58.000 -0.459 0.000 1.359 67 F CB -0.510 38.420 39.000 -0.116 0.000 1.097 67 F HN 0.176 nan 8.300 nan 0.000 0.577 68 T N -1.417 112.739 114.554 -0.664 0.000 3.246 68 T HA 0.142 4.495 4.350 0.004 0.000 0.231 68 T C 1.891 176.443 174.700 -0.248 0.000 0.986 68 T CA 0.006 61.884 62.100 -0.371 0.000 1.340 68 T CB -0.396 68.241 68.868 -0.386 0.000 1.063 68 T HN 0.082 nan 8.240 nan 0.000 0.427 69 R N 0.850 121.203 120.500 -0.244 0.000 2.237 69 R HA 0.016 4.358 4.340 0.004 0.000 0.219 69 R C 0.446 176.723 176.300 -0.039 0.000 1.080 69 R CA 0.932 56.961 56.100 -0.118 0.000 0.995 69 R CB -1.172 29.047 30.300 -0.135 0.000 0.875 69 R HN 0.768 nan 8.270 nan 0.000 0.462 70 H N 0.322 119.328 119.070 -0.107 0.000 2.741 70 H HA -0.154 4.404 4.556 0.005 0.000 0.305 70 H C 0.234 175.501 175.328 -0.101 0.000 1.169 70 H CA 0.950 56.950 56.048 -0.080 0.000 1.144 70 H CB -1.328 28.418 29.762 -0.027 0.000 1.397 70 H HN 0.534 nan 8.280 nan 0.000 0.409 71 N N -2.093 116.540 118.700 -0.111 0.000 2.142 71 N HA 0.217 4.960 4.740 0.004 0.000 0.233 71 N C 1.265 176.613 175.510 -0.271 0.000 1.335 71 N CA 0.527 53.505 53.050 -0.119 0.000 0.837 71 N CB 0.738 39.191 38.487 -0.056 0.000 1.238 71 N HN 0.385 nan 8.380 nan 0.000 0.501 72 G N -0.032 108.430 108.800 -0.562 0.000 2.213 72 G HA2 -0.341 3.622 3.960 0.004 0.000 0.236 72 G HA3 -0.341 3.622 3.960 0.004 0.000 0.236 72 G C 0.935 175.649 174.900 -0.309 0.000 0.991 72 G CA 0.835 45.468 45.100 -0.778 0.000 0.629 72 G HN 0.778 nan 8.290 nan 0.000 0.517 73 T N -1.602 112.822 114.554 -0.217 0.000 3.022 73 T HA 0.564 4.917 4.350 0.004 0.000 0.250 73 T C 1.421 176.033 174.700 -0.147 0.000 1.060 73 T CA 1.276 63.297 62.100 -0.131 0.000 1.013 73 T CB 0.926 69.740 68.868 -0.090 0.000 0.982 73 T HN 1.332 nan 8.240 nan 0.000 0.508 74 G N -0.168 108.506 108.800 -0.211 0.000 2.857 74 G HA2 0.666 4.629 3.960 0.004 0.000 0.217 74 G HA3 0.666 4.629 3.960 0.004 0.000 0.217 74 G C 0.178 174.889 174.900 -0.314 0.000 1.357 74 G CA -0.483 44.469 45.100 -0.247 0.000 1.033 74 G HN 1.115 nan 8.290 nan 0.000 0.571 75 G N -1.364 107.151 108.800 -0.476 0.000 2.555 75 G HA2 0.483 4.446 3.960 0.004 0.000 0.686 75 G HA3 0.483 4.446 3.960 0.004 0.000 0.686 75 G C -0.708 173.924 174.900 -0.448 0.000 1.275 75 G CA 0.057 44.733 45.100 -0.707 0.000 0.871 75 G HN 1.433 nan 8.290 nan 0.000 0.603 76 K N -1.704 118.462 120.400 -0.389 0.000 2.579 76 K HA 0.811 5.134 4.320 0.004 0.000 0.284 76 K C 0.127 176.801 176.600 0.123 0.000 0.990 76 K CA -0.297 55.929 56.287 -0.101 0.000 0.880 76 K CB 1.311 33.701 32.500 -0.183 0.000 1.488 76 K HN 1.647 nan 8.250 nan 0.000 0.425 77 S N 0.203 116.010 115.700 0.178 0.000 2.707 77 S HA 0.296 4.768 4.470 0.004 0.000 0.276 77 S C 1.326 175.973 174.600 0.078 0.000 1.179 77 S CA -0.624 57.691 58.200 0.192 0.000 0.992 77 S CB 0.209 63.620 63.200 0.353 0.000 1.030 77 S HN 0.828 nan 8.310 nan 0.000 0.554 78 I N -2.202 118.235 120.570 -0.221 0.000 3.564 78 I HA 0.180 4.353 4.170 0.004 0.000 0.294 78 I C 0.326 176.218 176.117 -0.376 0.000 1.289 78 I CA 0.418 61.556 61.300 -0.271 0.000 1.325 78 I CB -0.472 37.205 38.000 -0.537 0.000 1.039 78 I HN 0.553 nan 8.210 nan 0.000 0.474 79 Y N 2.273 122.554 120.300 -0.031 0.000 2.485 79 Y HA 0.619 5.173 4.550 0.006 0.000 0.260 79 Y C 1.317 177.231 175.900 0.024 0.000 1.173 79 Y CA -0.131 57.942 58.100 -0.044 0.000 1.252 79 Y CB 0.024 38.401 38.460 -0.137 0.000 1.123 79 Y HN 0.384 nan 8.280 nan 0.000 0.524 80 G N -0.262 108.620 108.800 0.136 0.000 2.280 80 G HA2 -0.175 3.788 3.960 0.004 0.000 0.277 80 G HA3 -0.175 3.788 3.960 0.004 0.000 0.277 80 G C 0.140 175.096 174.900 0.093 0.000 1.288 80 G CA -0.337 44.822 45.100 0.100 0.000 1.075 80 G HN -0.032 nan 8.290 nan 0.000 0.480 81 E N 0.508 120.748 120.200 0.067 0.000 2.028 81 E HA 0.152 4.505 4.350 0.004 0.000 0.191 81 E C 1.072 177.738 176.600 0.109 0.000 0.988 81 E CA 1.627 58.053 56.400 0.044 0.000 0.799 81 E CB -0.049 29.658 29.700 0.012 0.000 0.755 81 E HN 0.512 nan 8.360 nan 0.000 0.447 82 K N -1.298 119.196 120.400 0.156 0.000 2.480 82 K HA 0.462 4.785 4.320 0.004 0.000 0.258 82 K C -1.067 175.721 176.600 0.314 0.000 0.990 82 K CA -0.891 55.511 56.287 0.191 0.000 0.857 82 K CB 2.212 34.754 32.500 0.070 0.000 1.384 82 K HN -0.044 nan 8.250 nan 0.000 0.446 83 F N -1.301 118.695 119.950 0.077 0.000 2.643 83 F HA 0.458 4.988 4.527 0.004 0.000 0.314 83 F C -0.297 175.508 175.800 0.008 0.000 1.096 83 F CA -1.268 56.755 58.000 0.039 0.000 0.953 83 F CB 0.678 39.705 39.000 0.046 0.000 1.345 83 F HN 0.418 nan 8.300 nan 0.000 0.468 84 E N 0.472 120.697 120.200 0.041 0.000 2.408 84 E HA 0.054 4.407 4.350 0.004 0.000 0.259 84 E C -1.114 175.386 176.600 -0.165 0.000 1.110 84 E CA -0.224 56.139 56.400 -0.060 0.000 0.929 84 E CB 0.391 30.091 29.700 -0.000 0.000 0.971 84 E HN 0.599 nan 8.360 nan 0.000 0.438 85 D N 2.098 122.401 120.400 -0.161 0.000 2.338 85 D HA -0.000 4.642 4.640 0.004 0.000 0.255 85 D C 0.793 176.930 176.300 -0.272 0.000 1.237 85 D CA 0.103 53.944 54.000 -0.263 0.000 0.883 85 D CB 1.072 41.725 40.800 -0.245 0.000 1.087 85 D HN 0.611 nan 8.370 nan 0.000 0.485 86 E N 2.669 122.740 120.200 -0.216 0.000 2.038 86 E HA -0.226 4.127 4.350 0.004 0.000 0.195 86 E C 0.099 176.572 176.600 -0.211 0.000 1.000 86 E CA 1.193 57.510 56.400 -0.138 0.000 0.803 86 E CB 0.301 29.979 29.700 -0.037 0.000 0.750 86 E HN 0.657 nan 8.360 nan 0.000 0.448 87 N N -3.141 115.342 118.700 -0.362 0.000 3.348 87 N HA 0.096 4.839 4.740 0.004 0.000 0.233 87 N C -1.473 173.732 175.510 -0.510 0.000 1.440 87 N CA -0.647 52.202 53.050 -0.335 0.000 0.887 87 N CB -0.002 38.425 38.487 -0.102 0.000 1.410 87 N HN -0.058 nan 8.380 nan 0.000 0.502 88 F N 0.069 120.050 119.950 0.052 0.000 2.818 88 F HA 0.531 5.060 4.527 0.003 0.000 0.369 88 F C 1.021 176.848 175.800 0.045 0.000 1.327 88 F CA -0.704 57.333 58.000 0.062 0.000 1.211 88 F CB -0.146 38.896 39.000 0.069 0.000 1.036 88 F HN 0.450 nan 8.300 nan 0.000 0.510 89 I N -0.263 120.385 120.570 0.130 0.000 2.226 89 I HA -0.191 3.982 4.170 0.004 0.000 0.245 89 I C 0.881 177.033 176.117 0.059 0.000 1.100 89 I CA 1.177 62.524 61.300 0.079 0.000 1.374 89 I CB -0.097 37.921 38.000 0.029 0.000 1.057 89 I HN 0.010 nan 8.210 nan 0.000 0.413 90 L N 0.906 122.162 121.223 0.054 0.000 2.357 90 L HA 0.316 4.658 4.340 0.004 0.000 0.273 90 L C -0.090 176.790 176.870 0.016 0.000 1.080 90 L CA -0.327 54.518 54.840 0.008 0.000 0.803 90 L CB 0.982 43.036 42.059 -0.008 0.000 1.174 90 L HN 0.016 nan 8.230 nan 0.000 0.443 91 K N -0.055 120.333 120.400 -0.020 0.000 2.238 91 K HA 0.412 4.734 4.320 0.004 0.000 0.239 91 K C -0.983 175.551 176.600 -0.110 0.000 0.987 91 K CA -0.966 55.319 56.287 -0.003 0.000 0.857 91 K CB 1.268 33.804 32.500 0.060 0.000 1.154 91 K HN 0.410 nan 8.250 nan 0.000 0.439 92 H N 0.870 119.947 119.070 0.011 0.000 2.855 92 H HA 0.018 4.577 4.556 0.004 0.000 0.238 92 H C 0.799 176.114 175.328 -0.022 0.000 1.847 92 H CA -0.028 56.007 56.048 -0.021 0.000 1.368 92 H CB -0.318 29.411 29.762 -0.054 0.000 1.758 92 H HN 0.651 nan 8.280 nan 0.000 0.546 93 T N -1.591 112.986 114.554 0.040 0.000 3.067 93 T HA 0.258 4.610 4.350 0.004 0.000 0.261 93 T C 1.153 175.877 174.700 0.040 0.000 1.110 93 T CA 0.433 62.556 62.100 0.037 0.000 1.113 93 T CB 0.414 69.291 68.868 0.015 0.000 0.917 93 T HN 0.573 nan 8.240 nan 0.000 0.499 94 G N 0.804 109.627 108.800 0.039 0.000 2.340 94 G HA2 0.488 4.451 3.960 0.004 0.000 0.299 94 G HA3 0.488 4.451 3.960 0.004 0.000 0.299 94 G C -3.338 171.586 174.900 0.040 0.000 1.291 94 G CA -1.169 43.957 45.100 0.043 0.000 0.841 94 G HN -0.004 nan 8.290 nan 0.000 0.500 95 P HA 0.369 nan 4.420 nan 0.000 0.267 95 P C 0.998 178.309 177.300 0.017 0.000 1.200 95 P CA 1.984 65.106 63.100 0.036 0.000 0.772 95 P CB 1.011 32.732 31.700 0.034 0.000 0.855 96 G N 1.902 110.710 108.800 0.013 0.000 2.234 96 G HA2 -0.203 3.760 3.960 0.004 0.000 0.235 96 G HA3 -0.203 3.760 3.960 0.004 0.000 0.235 96 G C 0.242 175.115 174.900 -0.045 0.000 0.997 96 G CA -0.504 44.594 45.100 -0.003 0.000 0.623 96 G HN 0.463 nan 8.290 nan 0.000 0.514 97 I N 1.298 121.827 120.570 -0.069 0.000 2.710 97 I HA 0.287 4.460 4.170 0.004 0.000 0.286 97 I C 0.466 176.395 176.117 -0.313 0.000 1.181 97 I CA -0.255 60.944 61.300 -0.168 0.000 1.430 97 I CB 1.006 38.917 38.000 -0.149 0.000 1.367 97 I HN 0.164 nan 8.210 nan 0.000 0.577 98 L N 6.753 127.652 121.223 -0.541 0.000 2.296 98 L HA 0.455 4.798 4.340 0.004 0.000 0.286 98 L C -0.105 176.142 176.870 -1.039 0.000 1.023 98 L CA 0.394 54.720 54.840 -0.857 0.000 0.812 98 L CB 1.377 42.684 42.059 -1.253 0.000 1.223 98 L HN 0.648 nan 8.230 nan 0.000 0.421 99 S N 4.692 119.865 115.700 -0.879 0.000 2.588 99 S HA 0.733 5.206 4.470 0.004 0.000 0.275 99 S C -0.884 173.690 174.600 -0.044 0.000 1.130 99 S CA -0.824 57.053 58.200 -0.539 0.000 0.855 99 S CB 1.158 63.903 63.200 -0.758 0.000 1.116 99 S HN 0.516 nan 8.310 nan 0.000 0.472 100 M N 3.036 122.883 119.600 0.412 0.000 2.180 100 M HA 0.458 4.941 4.480 0.004 0.000 0.358 100 M C 0.449 177.165 176.300 0.694 0.000 1.233 100 M CA -0.411 55.197 55.300 0.513 0.000 1.114 100 M CB 0.536 33.328 32.600 0.320 0.000 1.594 100 M HN 0.786 nan 8.290 nan 0.000 0.467 101 A N 4.771 127.961 122.820 0.617 0.000 2.304 101 A HA 0.685 5.007 4.320 0.004 0.000 0.271 101 A C 0.180 177.980 177.584 0.359 0.000 1.091 101 A CA -0.432 51.923 52.037 0.530 0.000 0.812 101 A CB 0.541 19.735 19.000 0.324 0.000 1.056 101 A HN 1.038 nan 8.150 nan 0.000 0.489 102 N N -1.749 117.128 118.700 0.295 0.000 3.308 102 N HA 0.536 5.279 4.740 0.004 0.000 0.276 102 N C -0.760 174.811 175.510 0.102 0.000 1.533 102 N CA -0.223 52.905 53.050 0.130 0.000 0.878 102 N CB 1.429 39.937 38.487 0.036 0.000 1.566 102 N HN 0.729 nan 8.380 nan 0.000 0.546 103 A N -0.514 122.334 122.820 0.046 0.000 2.705 103 A HA 0.710 5.033 4.320 0.004 0.000 0.294 103 A C 0.589 178.185 177.584 0.020 0.000 1.039 103 A CA 0.276 52.337 52.037 0.040 0.000 1.005 103 A CB -0.674 18.342 19.000 0.026 0.000 1.192 103 A HN 1.416 nan 8.150 nan 0.000 0.513 104 G N -0.194 108.609 108.800 0.005 0.000 2.373 104 G HA2 0.149 4.111 3.960 0.004 0.000 0.634 104 G HA3 0.149 4.111 3.960 0.004 0.000 0.634 104 G C -3.428 171.463 174.900 -0.014 0.000 1.267 104 G CA -0.796 44.300 45.100 -0.007 0.000 1.008 104 G HN 0.096 nan 8.290 nan 0.000 0.497 105 P HA 0.224 nan 4.420 nan 0.000 0.264 105 P C 0.033 177.337 177.300 0.007 0.000 1.193 105 P CA 0.478 63.593 63.100 0.025 0.000 0.763 105 P CB 0.154 31.875 31.700 0.034 0.000 0.810 106 N N 0.742 119.438 118.700 -0.006 0.000 2.727 106 N HA -0.129 4.613 4.740 0.004 0.000 0.251 106 N C -0.228 175.245 175.510 -0.062 0.000 1.040 106 N CA 1.521 54.543 53.050 -0.047 0.000 0.712 106 N CB -1.951 36.527 38.487 -0.015 0.000 0.912 106 N HN 0.580 nan 8.380 nan 0.000 0.545 107 T N -3.921 110.581 114.554 -0.086 0.000 3.487 107 T HA 0.164 4.516 4.350 0.004 0.000 0.287 107 T C 0.061 174.699 174.700 -0.103 0.000 1.004 107 T CA -0.666 61.395 62.100 -0.065 0.000 0.977 107 T CB 0.329 69.184 68.868 -0.022 0.000 1.180 107 T HN 0.038 nan 8.240 nan 0.000 0.490 108 N N 1.494 120.028 118.700 -0.277 0.000 2.483 108 N HA 0.410 5.153 4.740 0.004 0.000 0.264 108 N C 0.786 176.216 175.510 -0.134 0.000 1.197 108 N CA 0.420 53.241 53.050 -0.383 0.000 0.927 108 N CB 1.697 39.528 38.487 -1.092 0.000 1.065 108 N HN 0.604 nan 8.380 nan 0.000 0.461 109 G N 0.472 109.320 108.800 0.080 0.000 2.851 109 G HA2 0.085 4.047 3.960 0.004 0.000 0.208 109 G HA3 0.085 4.047 3.960 0.004 0.000 0.208 109 G C 0.659 175.747 174.900 0.313 0.000 1.894 109 G CA 0.097 45.314 45.100 0.195 0.000 0.732 109 G HN 0.524 nan 8.290 nan 0.000 0.802 110 S N -1.004 114.853 115.700 0.263 0.000 2.589 110 S HA 0.267 4.739 4.470 0.004 0.000 0.235 110 S C 0.710 175.667 174.600 0.595 0.000 1.051 110 S CA -0.131 58.335 58.200 0.443 0.000 0.978 110 S CB 0.131 63.582 63.200 0.419 0.000 0.929 110 S HN 0.396 nan 8.310 nan 0.000 0.523 111 Q N 1.292 121.304 119.800 0.354 0.000 2.364 111 Q HA 0.482 4.824 4.340 0.004 0.000 0.267 111 Q C -0.760 175.479 176.000 0.398 0.000 0.999 111 Q CA 0.085 56.052 55.803 0.273 0.000 0.886 111 Q CB 0.500 29.322 28.738 0.140 0.000 1.243 111 Q HN 0.658 nan 8.270 nan 0.000 0.415 112 F N -0.119 120.030 119.950 0.331 0.000 2.715 112 F HA 0.779 5.308 4.527 0.004 0.000 0.318 112 F C -1.397 174.619 175.800 0.359 0.000 1.141 112 F CA -1.727 56.489 58.000 0.361 0.000 0.950 112 F CB 1.081 40.318 39.000 0.396 0.000 1.374 112 F HN 0.400 nan 8.300 nan 0.000 0.477 113 F N -0.227 119.826 119.950 0.172 0.000 2.601 113 F HA 0.833 5.362 4.527 0.004 0.000 0.309 113 F C -1.839 174.041 175.800 0.133 0.000 1.089 113 F CA -1.948 56.075 58.000 0.040 0.000 0.940 113 F CB 1.382 40.306 39.000 -0.127 0.000 1.273 113 F HN 0.466 nan 8.300 nan 0.000 0.450 114 I N 2.766 123.491 120.570 0.259 0.000 2.330 114 I HA 0.354 4.526 4.170 0.004 0.000 0.289 114 I C -0.555 175.628 176.117 0.110 0.000 1.001 114 I CA -0.620 60.755 61.300 0.125 0.000 1.193 114 I CB 1.267 39.409 38.000 0.236 0.000 1.345 114 I HN 0.697 nan 8.210 nan 0.000 0.461 115 C N 3.751 123.086 119.300 0.058 0.000 2.601 115 C HA 0.227 4.690 4.460 0.004 0.000 0.409 115 C C 1.765 176.795 174.990 0.066 0.000 1.293 115 C CA -0.207 58.864 59.018 0.089 0.000 2.101 115 C CB 0.271 28.071 27.740 0.101 0.000 2.639 115 C HN 0.888 nan 8.230 nan 0.000 0.592 116 T N -1.208 113.394 114.554 0.080 0.000 3.044 116 T HA 0.539 4.892 4.350 0.004 0.000 0.260 116 T C 0.041 174.800 174.700 0.098 0.000 1.019 116 T CA 0.384 62.530 62.100 0.077 0.000 0.921 116 T CB 0.139 69.049 68.868 0.069 0.000 1.053 116 T HN 1.052 nan 8.240 nan 0.000 0.533 117 A N 0.949 123.843 122.820 0.124 0.000 2.599 117 A HA 0.665 4.987 4.320 0.004 0.000 0.290 117 A C -1.080 176.576 177.584 0.119 0.000 1.101 117 A CA -1.172 50.945 52.037 0.133 0.000 0.674 117 A CB 1.125 20.238 19.000 0.188 0.000 1.277 117 A HN 0.291 nan 8.150 nan 0.000 0.419 118 K N 0.628 121.090 120.400 0.103 0.000 2.412 118 K HA 0.371 4.694 4.320 0.004 0.000 0.281 118 K C -0.212 176.385 176.600 -0.005 0.000 1.027 118 K CA 0.946 57.275 56.287 0.070 0.000 0.989 118 K CB 0.253 32.802 32.500 0.081 0.000 0.935 118 K HN 0.810 nan 8.250 nan 0.000 0.475 119 T N 1.612 116.051 114.554 -0.192 0.000 3.504 119 T HA 0.077 4.429 4.350 0.004 0.000 0.286 119 T C 0.759 175.002 174.700 -0.761 0.000 1.530 119 T CA -0.796 60.749 62.100 -0.923 0.000 1.652 119 T CB 0.645 68.985 68.868 -0.880 0.000 0.895 119 T HN 0.752 nan 8.240 nan 0.000 0.674 120 E N 1.618 121.673 120.200 -0.243 0.000 2.267 120 E HA -0.211 4.142 4.350 0.004 0.000 0.197 120 E C 1.303 177.909 176.600 0.010 0.000 0.998 120 E CA 1.144 57.532 56.400 -0.020 0.000 0.830 120 E CB -0.669 29.099 29.700 0.115 0.000 0.751 120 E HN 0.970 nan 8.360 nan 0.000 0.491 121 W N 0.998 122.297 121.300 -0.001 0.000 2.611 121 W HA 0.153 4.815 4.660 0.004 0.000 0.251 121 W C 1.567 178.069 176.519 -0.027 0.000 1.265 121 W CA 0.117 57.449 57.345 -0.022 0.000 1.295 121 W CB -0.531 28.900 29.460 -0.049 0.000 1.129 121 W HN -0.099 nan 8.180 nan 0.000 0.630 122 L N 0.879 121.854 121.223 -0.413 0.000 2.529 122 L HA 0.109 4.451 4.340 0.004 0.000 0.223 122 L C 0.357 177.172 176.870 -0.093 0.000 1.113 122 L CA -0.094 54.552 54.840 -0.325 0.000 0.861 122 L CB -0.737 40.834 42.059 -0.813 0.000 1.012 122 L HN -0.232 nan 8.230 nan 0.000 0.461 123 D N 1.235 121.634 120.400 -0.002 0.000 2.493 123 D HA 0.208 4.851 4.640 0.004 0.000 0.240 123 D C 1.305 177.604 176.300 -0.002 0.000 1.142 123 D CA 1.376 55.477 54.000 0.169 0.000 0.872 123 D CB 1.077 41.962 40.800 0.143 0.000 1.173 123 D HN 0.270 nan 8.370 nan 0.000 0.467 124 G N 2.241 110.969 108.800 -0.121 0.000 2.205 124 G HA2 -0.369 3.594 3.960 0.004 0.000 0.261 124 G HA3 -0.369 3.594 3.960 0.004 0.000 0.261 124 G C 1.040 175.242 174.900 -1.162 0.000 0.980 124 G CA 0.581 45.262 45.100 -0.698 0.000 0.632 124 G HN 0.536 nan 8.290 nan 0.000 0.533 125 K N -0.718 119.404 120.400 -0.464 0.000 2.436 125 K HA 0.187 4.510 4.320 0.004 0.000 0.198 125 K C 0.206 176.735 176.600 -0.117 0.000 1.174 125 K CA -0.011 56.102 56.287 -0.290 0.000 0.951 125 K CB 0.638 33.084 32.500 -0.089 0.000 1.040 125 K HN 0.516 nan 8.250 nan 0.000 0.536 126 H N 0.758 120.048 119.070 0.365 0.000 2.529 126 H HA 0.231 4.790 4.556 0.005 0.000 0.348 126 H C -0.826 174.867 175.328 0.609 0.000 1.079 126 H CA -0.752 55.611 56.048 0.524 0.000 1.198 126 H CB 2.309 32.408 29.762 0.563 0.000 1.521 126 H HN -0.233 nan 8.280 nan 0.000 0.514 127 V N 4.539 124.753 119.914 0.499 0.000 2.415 127 V HA -0.006 4.117 4.120 0.004 0.000 0.267 127 V C 0.662 176.928 176.094 0.287 0.000 1.042 127 V CA -0.359 62.116 62.300 0.291 0.000 1.000 127 V CB 0.688 32.543 31.823 0.053 0.000 1.015 127 V HN 0.427 nan 8.190 nan 0.000 0.478 128 V N 7.169 127.170 119.914 0.145 0.000 2.530 128 V HA 0.230 4.353 4.120 0.004 0.000 0.282 128 V C 0.547 176.718 176.094 0.128 0.000 1.048 128 V CA 0.274 62.547 62.300 -0.045 0.000 0.997 128 V CB 0.781 32.476 31.823 -0.214 0.000 0.987 128 V HN 0.943 nan 8.190 nan 0.000 0.477 129 F N 1.874 121.758 119.950 -0.110 0.000 2.915 129 F HA 0.798 5.327 4.527 0.004 0.000 0.347 129 F C 0.420 175.948 175.800 -0.454 0.000 1.104 129 F CA 0.016 57.951 58.000 -0.107 0.000 1.126 129 F CB 0.112 39.044 39.000 -0.113 0.000 1.145 129 F HN 0.585 nan 8.300 nan 0.000 0.541 130 G N 1.058 109.206 108.800 -1.087 0.000 2.489 130 G HA2 0.543 4.505 3.960 0.004 0.000 0.305 130 G HA3 0.543 4.505 3.960 0.004 0.000 0.305 130 G C -2.107 172.229 174.900 -0.939 0.000 1.311 130 G CA -0.723 43.497 45.100 -1.465 0.000 0.813 130 G HN 0.414 nan 8.290 nan 0.000 0.480 131 K N -1.372 118.640 120.400 -0.646 0.000 2.551 131 K HA 0.678 5.001 4.320 0.004 0.000 0.269 131 K C -1.144 175.411 176.600 -0.074 0.000 0.949 131 K CA -0.950 55.200 56.287 -0.229 0.000 0.849 131 K CB 2.017 34.513 32.500 -0.007 0.000 1.411 131 K HN 0.431 nan 8.250 nan 0.000 0.432 132 V N 3.174 123.085 119.914 -0.006 0.000 2.529 132 V HA -0.004 4.118 4.120 0.004 0.000 0.292 132 V C 1.217 177.251 176.094 -0.099 0.000 1.028 132 V CA 0.166 62.418 62.300 -0.080 0.000 1.074 132 V CB 0.853 32.622 31.823 -0.090 0.000 0.958 132 V HN 0.863 nan 8.190 nan 0.000 0.481 133 K N 2.847 123.159 120.400 -0.146 0.000 2.214 133 K HA 0.170 4.492 4.320 0.004 0.000 0.201 133 K C 0.472 177.015 176.600 -0.094 0.000 1.049 133 K CA 0.496 56.730 56.287 -0.088 0.000 0.978 133 K CB 0.602 33.058 32.500 -0.073 0.000 0.842 133 K HN 0.747 nan 8.250 nan 0.000 0.474 134 E N -2.000 118.113 120.200 -0.144 0.000 2.366 134 E HA 0.387 4.740 4.350 0.004 0.000 0.278 134 E C -0.875 175.635 176.600 -0.150 0.000 0.923 134 E CA 0.316 56.647 56.400 -0.115 0.000 0.761 134 E CB 1.945 31.590 29.700 -0.092 0.000 1.231 134 E HN 0.263 nan 8.360 nan 0.000 0.443 135 G N 3.028 111.766 108.800 -0.103 0.000 2.130 135 G HA2 -0.285 3.678 3.960 0.004 0.000 0.216 135 G HA3 -0.285 3.678 3.960 0.004 0.000 0.216 135 G C 0.707 175.554 174.900 -0.089 0.000 0.999 135 G CA 0.391 45.434 45.100 -0.095 0.000 0.686 135 G HN 0.486 nan 8.290 nan 0.000 0.515 136 M N 1.906 121.461 119.600 -0.075 0.000 2.267 136 M HA -0.027 4.456 4.480 0.004 0.000 0.263 136 M C 2.400 178.683 176.300 -0.029 0.000 1.063 136 M CA 2.334 57.604 55.300 -0.050 0.000 1.090 136 M CB -0.467 32.112 32.600 -0.036 0.000 1.392 136 M HN 0.556 nan 8.290 nan 0.000 0.422 137 N N 0.269 118.953 118.700 -0.026 0.000 2.223 137 N HA -0.173 4.570 4.740 0.004 0.000 0.185 137 N C 1.425 176.931 175.510 -0.007 0.000 1.016 137 N CA 1.564 54.606 53.050 -0.014 0.000 0.863 137 N CB -0.732 37.748 38.487 -0.012 0.000 0.983 137 N HN 0.359 nan 8.380 nan 0.000 0.429 138 I N 1.083 121.647 120.570 -0.010 0.000 2.353 138 I HA -0.087 4.086 4.170 0.004 0.000 0.248 138 I C 2.378 178.496 176.117 0.001 0.000 1.119 138 I CA 0.399 61.702 61.300 0.006 0.000 1.417 138 I CB -1.025 36.979 38.000 0.006 0.000 1.078 138 I HN -0.048 nan 8.210 nan 0.000 0.421 139 V N 1.107 121.011 119.914 -0.016 0.000 2.343 139 V HA -0.239 3.884 4.120 0.004 0.000 0.247 139 V C 2.438 178.526 176.094 -0.009 0.000 1.051 139 V CA 1.612 63.901 62.300 -0.019 0.000 1.036 139 V CB -0.675 31.146 31.823 -0.004 0.000 0.654 139 V HN 0.412 nan 8.190 nan 0.000 0.451 140 E N 0.380 120.577 120.200 -0.004 0.000 2.110 140 E HA -0.197 4.156 4.350 0.004 0.000 0.193 140 E C 2.298 178.891 176.600 -0.012 0.000 0.988 140 E CA 1.307 57.704 56.400 -0.006 0.000 0.804 140 E CB -0.340 29.357 29.700 -0.006 0.000 0.745 140 E HN 0.610 nan 8.360 nan 0.000 0.458 141 A N 0.846 123.669 122.820 0.004 0.000 1.969 141 A HA -0.160 4.163 4.320 0.004 0.000 0.218 141 A C 2.115 179.739 177.584 0.067 0.000 1.169 141 A CA 1.151 53.198 52.037 0.017 0.000 0.635 141 A CB -0.366 18.673 19.000 0.065 0.000 0.810 141 A HN 0.137 nan 8.150 nan 0.000 0.445 142 M N -1.214 118.445 119.600 0.098 0.000 2.132 142 M HA -0.160 4.323 4.480 0.004 0.000 0.263 142 M C 2.118 178.498 176.300 0.134 0.000 1.065 142 M CA 1.709 57.109 55.300 0.168 0.000 1.122 142 M CB -0.368 32.217 32.600 -0.026 0.000 1.365 142 M HN 0.511 nan 8.290 nan 0.000 0.411 143 E N 0.063 120.280 120.200 0.027 0.000 2.171 143 E HA -0.244 4.109 4.350 0.004 0.000 0.197 143 E C 1.919 178.497 176.600 -0.036 0.000 0.997 143 E CA 1.105 57.510 56.400 0.009 0.000 0.810 143 E CB 0.098 29.798 29.700 0.001 0.000 0.738 143 E HN 0.187 nan 8.360 nan 0.000 0.467 144 R N -0.547 119.863 120.500 -0.150 0.000 2.159 144 R HA -0.126 4.216 4.340 0.004 0.000 0.237 144 R C 1.444 177.497 176.300 -0.412 0.000 1.131 144 R CA 1.029 56.931 56.100 -0.329 0.000 0.982 144 R CB -0.352 29.634 30.300 -0.523 0.000 0.868 144 R HN 0.205 nan 8.270 nan 0.000 0.453 145 F N -1.291 118.665 119.950 0.009 0.000 2.765 145 F HA 0.326 4.855 4.527 0.004 0.000 0.302 145 F C 1.641 177.455 175.800 0.024 0.000 1.111 145 F CA 0.110 58.120 58.000 0.017 0.000 1.359 145 F CB -0.341 38.671 39.000 0.019 0.000 1.097 145 F HN -0.029 nan 8.300 nan 0.000 0.577 146 G N -0.228 108.652 108.800 0.132 0.000 2.510 146 G HA2 0.513 4.475 3.960 0.004 0.000 0.280 146 G HA3 0.513 4.475 3.960 0.004 0.000 0.280 146 G C -0.457 174.487 174.900 0.073 0.000 1.386 146 G CA 0.082 45.244 45.100 0.104 0.000 1.047 146 G HN 0.225 nan 8.290 nan 0.000 0.527 147 S N -2.503 113.238 115.700 0.068 0.000 2.643 147 S HA 0.400 4.872 4.470 0.004 0.000 0.270 147 S C 0.923 175.557 174.600 0.058 0.000 1.166 147 S CA -0.598 57.635 58.200 0.054 0.000 0.815 147 S CB 1.850 65.081 63.200 0.052 0.000 1.139 147 S HN 0.612 nan 8.310 nan 0.000 0.472 148 R N 1.357 121.884 120.500 0.045 0.000 2.105 148 R HA -0.143 4.200 4.340 0.004 0.000 0.239 148 R C 1.319 177.647 176.300 0.046 0.000 1.135 148 R CA 2.352 58.477 56.100 0.042 0.000 0.967 148 R CB -0.919 29.393 30.300 0.021 0.000 0.861 148 R HN 0.862 nan 8.270 nan 0.000 0.442 149 N N -0.811 117.914 118.700 0.043 0.000 2.461 149 N HA 0.010 4.753 4.740 0.004 0.000 0.188 149 N C 1.109 176.653 175.510 0.057 0.000 1.134 149 N CA 1.213 54.289 53.050 0.043 0.000 0.878 149 N CB 0.309 38.816 38.487 0.035 0.000 0.972 149 N HN 0.378 nan 8.380 nan 0.000 0.456 150 G N -0.295 108.544 108.800 0.065 0.000 2.258 150 G HA2 -0.279 3.684 3.960 0.004 0.000 0.233 150 G HA3 -0.279 3.684 3.960 0.004 0.000 0.233 150 G C -0.159 174.779 174.900 0.063 0.000 1.006 150 G CA 0.033 45.170 45.100 0.063 0.000 0.620 150 G HN 0.431 nan 8.290 nan 0.000 0.511 151 K N 2.288 122.728 120.400 0.067 0.000 2.401 151 K HA 0.403 4.726 4.320 0.004 0.000 0.278 151 K C 0.824 177.476 176.600 0.086 0.000 1.018 151 K CA 0.824 57.155 56.287 0.074 0.000 0.981 151 K CB 0.595 33.134 32.500 0.066 0.000 0.933 151 K HN 0.479 nan 8.250 nan 0.000 0.477 152 T N -1.562 113.051 114.554 0.098 0.000 2.907 152 T HA 0.111 4.463 4.350 0.004 0.000 0.284 152 T C 1.157 175.927 174.700 0.117 0.000 1.004 152 T CA -0.830 61.344 62.100 0.124 0.000 1.063 152 T CB 1.500 70.445 68.868 0.128 0.000 0.992 152 T HN 0.507 nan 8.240 nan 0.000 0.483 153 S N 0.696 116.492 115.700 0.160 0.000 2.558 153 S HA 0.242 4.715 4.470 0.004 0.000 0.217 153 S C 0.311 174.978 174.600 0.112 0.000 0.975 153 S CA -0.220 58.067 58.200 0.144 0.000 0.912 153 S CB -0.375 62.933 63.200 0.181 0.000 0.776 153 S HN 0.738 nan 8.310 nan 0.000 0.526 154 K N 0.518 120.954 120.400 0.059 0.000 2.532 154 K HA 0.490 4.813 4.320 0.004 0.000 0.265 154 K C -1.432 175.118 176.600 -0.083 0.000 0.948 154 K CA -0.747 55.494 56.287 -0.077 0.000 0.842 154 K CB 1.554 33.872 32.500 -0.304 0.000 1.392 154 K HN -0.043 nan 8.250 nan 0.000 0.436 155 K N 2.567 122.925 120.400 -0.070 0.000 2.316 155 K HA 0.244 4.567 4.320 0.004 0.000 0.289 155 K C -0.770 175.803 176.600 -0.045 0.000 1.070 155 K CA -0.094 56.181 56.287 -0.021 0.000 0.928 155 K CB 0.333 32.830 32.500 -0.005 0.000 1.039 155 K HN 0.391 nan 8.250 nan 0.000 0.480 156 I N 5.455 126.041 120.570 0.026 0.000 2.312 156 I HA 0.216 4.389 4.170 0.004 0.000 0.290 156 I C 0.175 176.406 176.117 0.191 0.000 1.008 156 I CA -0.371 60.967 61.300 0.064 0.000 1.226 156 I CB 0.489 38.550 38.000 0.102 0.000 1.371 156 I HN 0.798 nan 8.210 nan 0.000 0.468 157 T N 3.870 118.514 114.554 0.150 0.000 2.932 157 T HA 0.698 5.050 4.350 0.004 0.000 0.289 157 T C -0.037 174.769 174.700 0.177 0.000 1.039 157 T CA -0.753 61.443 62.100 0.160 0.000 1.024 157 T CB 2.142 71.060 68.868 0.083 0.000 1.090 157 T HN 0.281 nan 8.240 nan 0.000 0.496 158 I N 2.477 123.113 120.570 0.109 0.000 2.256 158 I HA 0.310 4.483 4.170 0.004 0.000 0.294 158 I C 1.608 177.737 176.117 0.021 0.000 1.127 158 I CA -0.746 60.568 61.300 0.024 0.000 1.247 158 I CB 0.588 38.434 38.000 -0.257 0.000 1.460 158 I HN 0.973 nan 8.210 nan 0.000 0.511 159 A N 4.335 127.197 122.820 0.070 0.000 1.933 159 A HA -0.105 4.218 4.320 0.004 0.000 0.218 159 A C 0.765 178.385 177.584 0.061 0.000 1.175 159 A CA 1.472 53.547 52.037 0.064 0.000 0.628 159 A CB -0.076 18.972 19.000 0.080 0.000 0.814 159 A HN 0.657 nan 8.150 nan 0.000 0.444 160 D N -3.370 117.082 120.400 0.086 0.000 2.609 160 D HA 0.526 5.169 4.640 0.004 0.000 0.239 160 D C -1.275 175.033 176.300 0.013 0.000 1.229 160 D CA 0.232 54.285 54.000 0.088 0.000 0.808 160 D CB 1.894 42.816 40.800 0.204 0.000 1.448 160 D HN 0.555 nan 8.370 nan 0.000 0.433 161 C N 0.189 119.379 119.300 -0.182 0.000 3.307 161 C HA 1.099 5.562 4.460 0.004 0.000 0.333 161 C C 0.035 174.621 174.990 -0.673 0.000 1.291 161 C CA -0.102 58.568 59.018 -0.580 0.000 1.273 161 C CB 1.150 28.778 27.740 -0.186 0.000 1.580 161 C HN 0.841 nan 8.230 nan 0.000 0.481 162 G N 0.214 108.429 108.800 -0.976 0.000 2.340 162 G HA2 0.523 4.485 3.960 0.004 0.000 0.299 162 G HA3 0.523 4.485 3.960 0.004 0.000 0.299 162 G C -2.391 172.447 174.900 -0.102 0.000 1.291 162 G CA -0.428 44.472 45.100 -0.334 0.000 0.841 162 G HN 1.106 nan 8.290 nan 0.000 0.500 163 Q N -0.495 119.369 119.800 0.107 0.000 2.256 163 Q HA 0.649 4.992 4.340 0.004 0.000 0.257 163 Q C 0.214 176.356 176.000 0.237 0.000 0.936 163 Q CA -0.697 55.199 55.803 0.154 0.000 0.903 163 Q CB 1.566 30.350 28.738 0.077 0.000 1.263 163 Q HN 0.443 nan 8.270 nan 0.000 0.440 164 L N 1.821 123.181 121.223 0.229 0.000 2.286 164 L HA 0.373 4.716 4.340 0.004 0.000 0.203 164 L C 0.837 177.760 176.870 0.089 0.000 1.068 164 L CA 0.442 55.376 54.840 0.157 0.000 0.811 164 L CB 0.349 42.487 42.059 0.131 0.000 0.989 164 L HN 0.702 nan 8.230 nan 0.000 0.467 165 E N 0.000 120.249 120.200 0.082 0.000 2.725 165 E HA 0.000 4.353 4.350 0.004 0.000 0.291 165 E CA 0.000 56.433 56.400 0.055 0.000 0.976 165 E CB 0.000 29.726 29.700 0.043 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440