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 3a44_1_B DATA FIRST_RESID 2 DATA SEQUENCE HEWALADAIV RTVLDYAQRE GASRVKAVRV VLGELQDVAE DIVKFAMEQL DATA SEQUENCE FAGTIAEGAE IEFVEEEAVF KCRNCNYEWK LKEVKDKFDE RIKEDIHXXX DATA SEQUENCE XVVHAFLACP KCGSHDFEVV KGRGVYVAGI KIEKE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.364 175.328 0.060 0.000 0.993 2 H CA 0.000 56.084 56.048 0.059 0.000 1.023 2 H CB 0.000 29.779 29.762 0.028 0.000 1.292 3 E N -0.457 119.845 120.200 0.170 0.000 2.474 3 E HA 0.047 4.400 4.350 0.005 0.000 0.195 3 E C 1.136 177.798 176.600 0.103 0.000 1.039 3 E CA 0.128 56.594 56.400 0.111 0.000 0.881 3 E CB 0.395 30.154 29.700 0.099 0.000 0.970 3 E HN 0.478 nan 8.360 nan 0.000 0.486 4 W N 1.080 122.378 121.300 -0.004 0.000 2.587 4 W HA 0.118 4.779 4.660 0.003 0.000 0.307 4 W C 2.243 178.748 176.519 -0.023 0.000 1.138 4 W CA 1.499 58.835 57.345 -0.016 0.000 1.450 4 W CB -0.561 28.883 29.460 -0.027 0.000 1.149 4 W HN 0.018 nan 8.180 nan 0.000 0.512 5 A N 0.633 123.643 122.820 0.316 0.000 2.023 5 A HA -0.293 4.030 4.320 0.005 0.000 0.223 5 A C 1.959 179.449 177.584 -0.157 0.000 1.180 5 A CA 2.256 54.359 52.037 0.110 0.000 0.659 5 A CB -1.191 17.920 19.000 0.186 0.000 0.817 5 A HN 0.481 nan 8.150 nan 0.000 0.466 6 L N -1.579 119.573 121.223 -0.118 0.000 2.217 6 L HA -0.046 4.298 4.340 0.005 0.000 0.211 6 L C 2.771 179.502 176.870 -0.231 0.000 1.107 6 L CA 1.232 55.988 54.840 -0.140 0.000 0.783 6 L CB -0.177 41.833 42.059 -0.082 0.000 0.919 6 L HN 0.408 nan 8.230 nan 0.000 0.442 7 A N -1.371 121.233 122.820 -0.361 0.000 2.044 7 A HA -0.128 4.195 4.320 0.005 0.000 0.213 7 A C 1.886 179.133 177.584 -0.562 0.000 1.169 7 A CA 1.029 52.815 52.037 -0.418 0.000 0.724 7 A CB -0.335 18.418 19.000 -0.411 0.000 0.840 7 A HN 0.430 nan 8.150 nan 0.000 0.463 8 D N 0.209 120.099 120.400 -0.850 0.000 2.117 8 D HA -0.012 4.631 4.640 0.005 0.000 0.198 8 D C 1.969 178.053 176.300 -0.360 0.000 0.982 8 D CA 1.518 55.044 54.000 -0.790 0.000 0.828 8 D CB -0.090 39.974 40.800 -1.228 0.000 0.967 8 D HN 0.301 nan 8.370 nan 0.000 0.464 9 A N 0.571 123.220 122.820 -0.284 0.000 1.835 9 A HA -0.088 4.235 4.320 0.005 0.000 0.215 9 A C 2.378 179.893 177.584 -0.115 0.000 1.199 9 A CA 1.499 53.449 52.037 -0.145 0.000 0.615 9 A CB -1.037 17.896 19.000 -0.113 0.000 0.838 9 A HN 0.379 nan 8.150 nan 0.000 0.444 10 I N -0.078 120.411 120.570 -0.134 0.000 2.530 10 I HA -0.182 3.992 4.170 0.005 0.000 0.257 10 I C 1.855 177.948 176.117 -0.039 0.000 1.179 10 I CA 0.818 62.070 61.300 -0.080 0.000 1.440 10 I CB -0.262 37.685 38.000 -0.087 0.000 1.087 10 I HN 0.134 nan 8.210 nan 0.000 0.440 11 V N 0.417 120.258 119.914 -0.122 0.000 3.174 11 V HA -0.055 4.068 4.120 0.005 0.000 0.254 11 V C 2.459 178.610 176.094 0.094 0.000 1.120 11 V CA 1.002 63.277 62.300 -0.041 0.000 1.114 11 V CB -0.402 31.234 31.823 -0.313 0.000 0.756 11 V HN 0.373 nan 8.190 nan 0.000 0.467 12 R N -0.124 120.381 120.500 0.007 0.000 2.127 12 R HA -0.075 4.268 4.340 0.005 0.000 0.217 12 R C 2.234 178.570 176.300 0.059 0.000 1.074 12 R CA 1.493 57.615 56.100 0.037 0.000 0.991 12 R CB -0.166 30.136 30.300 0.002 0.000 0.895 12 R HN 0.420 nan 8.270 nan 0.000 0.450 13 T N 0.307 114.885 114.554 0.041 0.000 2.788 13 T HA -0.075 4.278 4.350 0.005 0.000 0.268 13 T C 1.668 176.417 174.700 0.081 0.000 1.044 13 T CA 1.390 63.517 62.100 0.045 0.000 1.139 13 T CB 0.023 68.897 68.868 0.010 0.000 0.867 13 T HN 0.024 nan 8.240 nan 0.000 0.454 14 V N 1.109 121.091 119.914 0.114 0.000 2.488 14 V HA 0.044 4.168 4.120 0.005 0.000 0.246 14 V C 2.279 178.457 176.094 0.140 0.000 1.046 14 V CA 1.178 63.556 62.300 0.130 0.000 1.053 14 V CB -0.450 31.500 31.823 0.213 0.000 0.679 14 V HN 0.434 nan 8.190 nan 0.000 0.458 15 L N -0.200 121.111 121.223 0.146 0.000 2.492 15 L HA -0.023 4.321 4.340 0.005 0.000 0.223 15 L C 1.889 178.813 176.870 0.089 0.000 1.132 15 L CA 0.663 55.564 54.840 0.101 0.000 0.850 15 L CB -0.388 41.741 42.059 0.117 0.000 0.966 15 L HN 0.350 nan 8.230 nan 0.000 0.454 16 D N -1.037 119.426 120.400 0.106 0.000 2.213 16 D HA -0.162 4.481 4.640 0.005 0.000 0.205 16 D C 1.748 178.114 176.300 0.109 0.000 0.961 16 D CA 0.853 54.905 54.000 0.087 0.000 0.853 16 D CB 0.052 40.900 40.800 0.080 0.000 0.967 16 D HN 0.279 nan 8.370 nan 0.000 0.496 17 Y N 1.890 122.192 120.300 0.004 0.000 2.130 17 Y HA -0.071 4.482 4.550 0.005 0.000 0.287 17 Y C 2.362 178.255 175.900 -0.012 0.000 1.124 17 Y CA 1.911 60.009 58.100 -0.003 0.000 1.118 17 Y CB -0.371 38.088 38.460 -0.002 0.000 0.994 17 Y HN -0.069 nan 8.280 nan 0.000 0.497 18 A N 0.734 123.637 122.820 0.137 0.000 1.917 18 A HA -0.348 3.975 4.320 0.005 0.000 0.219 18 A C 2.054 179.591 177.584 -0.078 0.000 1.182 18 A CA 2.430 54.463 52.037 -0.007 0.000 0.633 18 A CB -1.056 17.970 19.000 0.042 0.000 0.819 18 A HN 0.779 nan 8.150 nan 0.000 0.448 19 Q N 0.584 120.362 119.800 -0.036 0.000 2.046 19 Q HA -0.183 4.160 4.340 0.005 0.000 0.200 19 Q C 1.765 177.725 176.000 -0.067 0.000 0.975 19 Q CA 1.738 57.518 55.803 -0.038 0.000 0.836 19 Q CB -0.630 28.104 28.738 -0.007 0.000 0.896 19 Q HN 0.761 nan 8.270 nan 0.000 0.428 20 R N -0.074 120.375 120.500 -0.085 0.000 2.328 20 R HA 0.108 4.452 4.340 0.005 0.000 0.206 20 R C 0.562 176.763 176.300 -0.165 0.000 0.990 20 R CA 0.555 56.596 56.100 -0.099 0.000 1.085 20 R CB 0.182 30.438 30.300 -0.074 0.000 0.998 20 R HN 0.182 nan 8.270 nan 0.000 0.484 21 E N 0.298 120.373 120.200 -0.209 0.000 2.572 21 E HA 0.095 4.448 4.350 0.005 0.000 0.220 21 E C 0.503 177.014 176.600 -0.149 0.000 0.945 21 E CA 0.430 56.682 56.400 -0.247 0.000 1.070 21 E CB 1.300 30.730 29.700 -0.451 0.000 1.090 21 E HN 0.539 nan 8.360 nan 0.000 0.506 22 G N 2.423 111.158 108.800 -0.108 0.000 2.323 22 G HA2 -0.293 3.670 3.960 0.005 0.000 0.292 22 G HA3 -0.293 3.670 3.960 0.005 0.000 0.292 22 G C 0.414 175.274 174.900 -0.066 0.000 1.040 22 G CA 0.514 45.571 45.100 -0.072 0.000 0.942 22 G HN 0.394 nan 8.290 nan 0.000 0.506 23 A N -0.251 122.526 122.820 -0.073 0.000 2.340 23 A HA 0.781 5.104 4.320 0.005 0.000 0.268 23 A C 1.519 179.078 177.584 -0.041 0.000 1.100 23 A CA 0.801 52.805 52.037 -0.054 0.000 0.803 23 A CB 0.661 19.632 19.000 -0.048 0.000 1.043 23 A HN 1.643 nan 8.150 nan 0.000 0.488 24 S N 0.290 115.969 115.700 -0.035 0.000 2.548 24 S HA 0.379 4.852 4.470 0.005 0.000 0.215 24 S C 0.541 175.120 174.600 -0.036 0.000 0.976 24 S CA 0.176 58.358 58.200 -0.031 0.000 0.908 24 S CB -0.053 63.132 63.200 -0.026 0.000 0.781 24 S HN 0.784 nan 8.310 nan 0.000 0.519 25 R N -0.295 120.181 120.500 -0.041 0.000 3.329 25 R HA 0.399 4.743 4.340 0.005 0.000 0.251 25 R C -2.351 173.913 176.300 -0.059 0.000 1.023 25 R CA -0.206 55.861 56.100 -0.055 0.000 1.009 25 R CB 1.084 31.355 30.300 -0.047 0.000 1.250 25 R HN 0.074 nan 8.270 nan 0.000 0.518 26 V N 5.748 125.602 119.914 -0.100 0.000 2.383 26 V HA 0.327 4.450 4.120 0.005 0.000 0.275 26 V C 0.553 176.586 176.094 -0.101 0.000 1.036 26 V CA -0.445 61.791 62.300 -0.106 0.000 0.889 26 V CB 1.631 33.330 31.823 -0.207 0.000 0.985 26 V HN 0.671 nan 8.190 nan 0.000 0.459 27 K N 3.115 123.481 120.400 -0.057 0.000 2.202 27 K HA 0.435 4.758 4.320 0.005 0.000 0.201 27 K C 0.514 177.092 176.600 -0.037 0.000 1.051 27 K CA 0.845 57.106 56.287 -0.044 0.000 0.977 27 K CB 0.707 33.192 32.500 -0.026 0.000 0.792 27 K HN 0.709 nan 8.250 nan 0.000 0.469 28 A N 0.543 123.345 122.820 -0.030 0.000 2.587 28 A HA 0.643 4.966 4.320 0.005 0.000 0.293 28 A C -1.382 176.198 177.584 -0.005 0.000 1.087 28 A CA -0.604 51.425 52.037 -0.014 0.000 0.692 28 A CB 2.016 21.009 19.000 -0.011 0.000 1.291 28 A HN -0.124 nan 8.150 nan 0.000 0.407 29 V N 1.466 121.395 119.914 0.026 0.000 2.532 29 V HA 0.461 4.585 4.120 0.005 0.000 0.294 29 V C -0.166 175.974 176.094 0.075 0.000 1.036 29 V CA -0.462 61.869 62.300 0.052 0.000 0.876 29 V CB 1.523 33.427 31.823 0.135 0.000 1.012 29 V HN 0.920 nan 8.190 nan 0.000 0.432 30 R N 3.037 123.566 120.500 0.049 0.000 2.312 30 R HA 0.812 5.155 4.340 0.005 0.000 0.311 30 R C -1.288 175.065 176.300 0.089 0.000 1.004 30 R CA -0.301 55.845 56.100 0.076 0.000 0.902 30 R CB 1.732 32.052 30.300 0.032 0.000 1.073 30 R HN 0.552 nan 8.270 nan 0.000 0.457 31 V N 4.592 124.606 119.914 0.168 0.000 2.680 31 V HA 0.451 4.574 4.120 0.005 0.000 0.309 31 V C -0.520 175.564 176.094 -0.017 0.000 1.052 31 V CA -0.829 61.503 62.300 0.054 0.000 0.908 31 V CB 2.114 33.936 31.823 -0.001 0.000 1.001 31 V HN 0.474 nan 8.190 nan 0.000 0.431 32 V N 5.107 124.969 119.914 -0.087 0.000 2.555 32 V HA 0.631 4.754 4.120 0.005 0.000 0.302 32 V C -0.827 175.179 176.094 -0.146 0.000 1.038 32 V CA -0.577 61.671 62.300 -0.087 0.000 0.887 32 V CB 1.680 33.467 31.823 -0.061 0.000 0.991 32 V HN 0.646 nan 8.190 nan 0.000 0.434 33 L N 3.269 124.407 121.223 -0.142 0.000 2.386 33 L HA 0.765 5.108 4.340 0.005 0.000 0.271 33 L C 0.677 177.485 176.870 -0.103 0.000 0.993 33 L CA -0.126 54.623 54.840 -0.152 0.000 0.819 33 L CB 1.600 43.540 42.059 -0.199 0.000 1.294 33 L HN 0.726 nan 8.230 nan 0.000 0.414 34 G N 0.187 108.930 108.800 -0.095 0.000 2.442 34 G HA2 0.297 4.260 3.960 0.005 0.000 0.249 34 G HA3 0.297 4.260 3.960 0.005 0.000 0.249 34 G C 0.680 175.537 174.900 -0.071 0.000 1.263 34 G CA -0.261 44.788 45.100 -0.084 0.000 0.846 34 G HN 0.911 nan 8.290 nan 0.000 0.555 35 E N 1.552 121.711 120.200 -0.067 0.000 2.510 35 E HA -0.048 4.305 4.350 0.005 0.000 0.202 35 E C 1.212 177.790 176.600 -0.037 0.000 1.072 35 E CA 0.280 56.651 56.400 -0.048 0.000 0.883 35 E CB -0.077 29.596 29.700 -0.044 0.000 0.818 35 E HN 0.489 nan 8.360 nan 0.000 0.548 36 L N 0.460 121.659 121.223 -0.041 0.000 2.607 36 L HA 0.099 4.442 4.340 0.005 0.000 0.228 36 L C 0.610 177.460 176.870 -0.033 0.000 1.123 36 L CA -0.043 54.784 54.840 -0.022 0.000 0.890 36 L CB 0.088 42.143 42.059 -0.007 0.000 1.103 36 L HN 0.157 nan 8.230 nan 0.000 0.468 37 Q N 1.470 121.243 119.800 -0.045 0.000 2.295 37 Q HA 0.028 4.372 4.340 0.005 0.000 0.259 37 Q C 0.204 176.175 176.000 -0.048 0.000 0.976 37 Q CA 0.025 55.797 55.803 -0.052 0.000 0.923 37 Q CB 1.307 30.005 28.738 -0.067 0.000 1.185 37 Q HN 0.217 nan 8.270 nan 0.000 0.410 38 D N 0.749 121.113 120.400 -0.059 0.000 2.352 38 D HA -0.001 4.642 4.640 0.005 0.000 0.236 38 D C 0.441 176.710 176.300 -0.052 0.000 1.148 38 D CA -0.205 53.759 54.000 -0.059 0.000 0.844 38 D CB -0.151 40.598 40.800 -0.085 0.000 0.933 38 D HN 0.198 nan 8.370 nan 0.000 0.507 39 V N -2.569 117.323 119.914 -0.037 0.000 2.743 39 V HA 0.760 4.883 4.120 0.005 0.000 0.301 39 V C 0.258 176.359 176.094 0.011 0.000 1.057 39 V CA -1.178 61.116 62.300 -0.010 0.000 1.006 39 V CB 1.248 33.066 31.823 -0.007 0.000 1.024 39 V HN 0.193 nan 8.190 nan 0.000 0.473 40 A N 2.877 125.719 122.820 0.036 0.000 2.294 40 A HA 0.433 4.756 4.320 0.005 0.000 0.316 40 A C 1.103 178.756 177.584 0.114 0.000 1.359 40 A CA 0.121 52.195 52.037 0.062 0.000 0.956 40 A CB -0.066 18.962 19.000 0.047 0.000 1.155 40 A HN 1.208 nan 8.150 nan 0.000 0.544 41 E N 2.701 123.000 120.200 0.165 0.000 2.171 41 E HA -0.315 4.038 4.350 0.005 0.000 0.197 41 E C 0.776 177.591 176.600 0.359 0.000 0.997 41 E CA 1.869 58.476 56.400 0.346 0.000 0.810 41 E CB -0.170 29.837 29.700 0.512 0.000 0.738 41 E HN 0.715 nan 8.360 nan 0.000 0.467 42 D N 1.079 121.620 120.400 0.236 0.000 2.269 42 D HA -0.151 4.493 4.640 0.005 0.000 0.208 42 D C 2.022 178.564 176.300 0.404 0.000 0.963 42 D CA 0.780 54.939 54.000 0.265 0.000 0.864 42 D CB -0.421 40.531 40.800 0.253 0.000 0.936 42 D HN 0.463 nan 8.370 nan 0.000 0.505 43 I N 0.317 121.031 120.570 0.240 0.000 2.500 43 I HA -0.156 4.018 4.170 0.005 0.000 0.252 43 I C 2.200 178.450 176.117 0.221 0.000 1.142 43 I CA 0.356 61.752 61.300 0.160 0.000 1.451 43 I CB 0.054 38.080 38.000 0.043 0.000 1.093 43 I HN -0.089 nan 8.210 nan 0.000 0.430 44 V N 1.008 121.052 119.914 0.217 0.000 2.453 44 V HA -0.235 3.888 4.120 0.005 0.000 0.247 44 V C 2.500 178.711 176.094 0.195 0.000 1.048 44 V CA 1.631 64.042 62.300 0.185 0.000 1.049 44 V CB -0.586 31.362 31.823 0.209 0.000 0.672 44 V HN 0.382 nan 8.190 nan 0.000 0.457 45 K N -0.519 120.013 120.400 0.221 0.000 2.031 45 K HA -0.130 4.193 4.320 0.005 0.000 0.205 45 K C 2.142 178.774 176.600 0.054 0.000 1.049 45 K CA 1.442 57.768 56.287 0.065 0.000 0.939 45 K CB -0.246 32.220 32.500 -0.057 0.000 0.717 45 K HN 0.326 nan 8.250 nan 0.000 0.438 46 F N 1.122 121.075 119.950 0.005 0.000 2.063 46 F HA -0.299 4.231 4.527 0.005 0.000 0.298 46 F C 2.448 178.246 175.800 -0.003 0.000 1.109 46 F CA 1.878 59.883 58.000 0.008 0.000 1.212 46 F CB -0.570 38.447 39.000 0.027 0.000 0.973 46 F HN 0.161 nan 8.300 nan 0.000 0.480 47 A N -0.473 122.470 122.820 0.205 0.000 1.877 47 A HA -0.201 4.122 4.320 0.005 0.000 0.216 47 A C 2.240 179.774 177.584 -0.083 0.000 1.186 47 A CA 1.781 53.865 52.037 0.079 0.000 0.620 47 A CB -0.720 18.305 19.000 0.041 0.000 0.822 47 A HN 0.371 nan 8.150 nan 0.000 0.443 48 M N -0.791 118.718 119.600 -0.152 0.000 2.066 48 M HA -0.191 4.292 4.480 0.005 0.000 0.259 48 M C 2.112 178.172 176.300 -0.400 0.000 1.074 48 M CA 2.021 57.082 55.300 -0.399 0.000 1.114 48 M CB -0.642 31.759 32.600 -0.332 0.000 1.306 48 M HN 0.485 nan 8.290 nan 0.000 0.411 49 E N -0.088 120.014 120.200 -0.164 0.000 2.136 49 E HA -0.267 4.086 4.350 0.005 0.000 0.202 49 E C 2.116 178.714 176.600 -0.004 0.000 1.019 49 E CA 1.232 57.612 56.400 -0.033 0.000 0.819 49 E CB -0.248 29.420 29.700 -0.054 0.000 0.739 49 E HN 0.494 nan 8.360 nan 0.000 0.458 50 Q N -0.310 119.480 119.800 -0.017 0.000 2.119 50 Q HA -0.105 4.238 4.340 0.005 0.000 0.201 50 Q C 2.497 178.517 176.000 0.034 0.000 0.972 50 Q CA 1.451 57.274 55.803 0.034 0.000 0.847 50 Q CB -0.468 28.317 28.738 0.078 0.000 0.903 50 Q HN 0.452 nan 8.270 nan 0.000 0.433 51 L N -1.291 119.902 121.223 -0.049 0.000 2.313 51 L HA 0.088 4.431 4.340 0.005 0.000 0.214 51 L C 2.240 179.155 176.870 0.076 0.000 1.119 51 L CA 1.196 56.016 54.840 -0.034 0.000 0.809 51 L CB -1.423 40.537 42.059 -0.166 0.000 0.933 51 L HN 0.160 nan 8.230 nan 0.000 0.449 52 F N 0.399 120.359 119.950 0.016 0.000 2.512 52 F HA 0.416 4.944 4.527 0.003 0.000 0.296 52 F C 1.854 177.662 175.800 0.013 0.000 1.110 52 F CA 0.006 58.012 58.000 0.010 0.000 1.446 52 F CB 0.026 39.027 39.000 0.001 0.000 1.092 52 F HN 0.288 nan 8.300 nan 0.000 0.554 53 A N 0.800 123.740 122.820 0.200 0.000 2.580 53 A HA 0.259 4.582 4.320 0.005 0.000 0.244 53 A C 1.391 179.033 177.584 0.096 0.000 1.045 53 A CA 0.911 53.018 52.037 0.117 0.000 0.761 53 A CB -0.873 18.178 19.000 0.084 0.000 0.962 53 A HN 0.843 nan 8.150 nan 0.000 0.512 54 G N 1.785 110.625 108.800 0.067 0.000 2.143 54 G HA2 -0.063 3.901 3.960 0.005 0.000 0.248 54 G HA3 -0.063 3.901 3.960 0.005 0.000 0.248 54 G C 0.449 175.377 174.900 0.046 0.000 0.991 54 G CA 1.204 46.334 45.100 0.050 0.000 0.689 54 G HN 2.520 nan 8.290 nan 0.000 0.522 55 T N -2.691 111.892 114.554 0.048 0.000 2.887 55 T HA 0.663 5.017 4.350 0.005 0.000 0.292 55 T C 1.656 176.338 174.700 -0.030 0.000 1.087 55 T CA -0.306 61.808 62.100 0.024 0.000 1.009 55 T CB 1.510 70.414 68.868 0.059 0.000 1.203 55 T HN 1.090 nan 8.240 nan 0.000 0.518 56 I N -1.037 119.498 120.570 -0.057 0.000 3.241 56 I HA 0.321 4.495 4.170 0.005 0.000 0.280 56 I C 1.598 177.615 176.117 -0.167 0.000 1.320 56 I CA 0.595 61.843 61.300 -0.086 0.000 1.413 56 I CB -0.573 37.386 38.000 -0.069 0.000 1.060 56 I HN 0.618 nan 8.210 nan 0.000 0.500 57 A N 0.648 123.300 122.820 -0.280 0.000 2.387 57 A HA 0.188 4.511 4.320 0.005 0.000 0.234 57 A C 0.865 178.225 177.584 -0.374 0.000 1.253 57 A CA -0.311 51.379 52.037 -0.579 0.000 0.894 57 A CB -0.319 17.788 19.000 -1.487 0.000 0.963 57 A HN 0.569 nan 8.150 nan 0.000 0.508 58 E N -0.169 119.952 120.200 -0.132 0.000 2.392 58 E HA 0.342 4.695 4.350 0.005 0.000 0.264 58 E C 1.018 177.600 176.600 -0.030 0.000 1.024 58 E CA 0.660 57.051 56.400 -0.015 0.000 0.903 58 E CB 0.179 29.883 29.700 0.006 0.000 0.963 58 E HN 0.681 nan 8.360 nan 0.000 0.432 59 G N 2.553 111.357 108.800 0.007 0.000 2.295 59 G HA2 -0.222 3.742 3.960 0.005 0.000 0.287 59 G HA3 -0.222 3.742 3.960 0.005 0.000 0.287 59 G C -0.147 174.741 174.900 -0.020 0.000 1.055 59 G CA 0.189 45.284 45.100 -0.008 0.000 0.922 59 G HN 0.648 nan 8.290 nan 0.000 0.503 60 A N -0.357 122.460 122.820 -0.005 0.000 2.253 60 A HA 0.869 5.192 4.320 0.005 0.000 0.316 60 A C 0.502 178.095 177.584 0.015 0.000 1.327 60 A CA 0.914 52.939 52.037 -0.019 0.000 0.917 60 A CB 0.445 19.396 19.000 -0.081 0.000 1.162 60 A HN 1.955 nan 8.150 nan 0.000 0.535 61 E N 2.435 122.629 120.200 -0.010 0.000 2.558 61 E HA 0.357 4.710 4.350 0.005 0.000 0.255 61 E C -0.458 176.133 176.600 -0.015 0.000 0.968 61 E CA 0.404 56.791 56.400 -0.022 0.000 0.939 61 E CB -0.090 29.593 29.700 -0.027 0.000 0.921 61 E HN 0.635 nan 8.360 nan 0.000 0.477 62 I N 3.081 123.618 120.570 -0.055 0.000 2.382 62 I HA 0.286 4.459 4.170 0.005 0.000 0.285 62 I C 0.295 176.294 176.117 -0.196 0.000 1.007 62 I CA -0.413 60.837 61.300 -0.082 0.000 1.142 62 I CB 1.616 39.542 38.000 -0.123 0.000 1.289 62 I HN 0.621 nan 8.210 nan 0.000 0.453 63 E N 5.795 125.952 120.200 -0.071 0.000 2.212 63 E HA 0.600 4.953 4.350 0.005 0.000 0.270 63 E C -1.364 175.348 176.600 0.186 0.000 0.956 63 E CA -0.650 55.723 56.400 -0.045 0.000 0.825 63 E CB 2.318 32.026 29.700 0.014 0.000 1.167 63 E HN 0.384 nan 8.360 nan 0.000 0.400 64 F N 1.342 121.290 119.950 -0.005 0.000 2.551 64 F HA 0.527 5.057 4.527 0.005 0.000 0.316 64 F C -0.456 175.337 175.800 -0.011 0.000 1.089 64 F CA -1.144 56.851 58.000 -0.009 0.000 0.915 64 F CB 1.981 40.978 39.000 -0.005 0.000 1.186 64 F HN 0.138 nan 8.300 nan 0.000 0.456 65 V N 1.545 121.553 119.914 0.155 0.000 2.925 65 V HA 0.293 4.416 4.120 0.005 0.000 0.311 65 V C -0.681 175.420 176.094 0.011 0.000 1.104 65 V CA -0.939 61.400 62.300 0.066 0.000 0.954 65 V CB 2.124 33.969 31.823 0.037 0.000 1.022 65 V HN 0.729 nan 8.190 nan 0.000 0.427 66 E N 1.795 121.996 120.200 0.002 0.000 2.277 66 E HA 0.372 4.726 4.350 0.005 0.000 0.274 66 E C -0.744 175.831 176.600 -0.040 0.000 1.022 66 E CA -0.468 55.917 56.400 -0.026 0.000 0.853 66 E CB 1.360 31.050 29.700 -0.016 0.000 1.086 66 E HN 0.765 nan 8.360 nan 0.000 0.397 67 E N 2.825 122.988 120.200 -0.061 0.000 2.101 67 E HA 0.195 4.548 4.350 0.005 0.000 0.260 67 E C -0.785 175.761 176.600 -0.090 0.000 0.897 67 E CA -0.306 56.050 56.400 -0.073 0.000 0.744 67 E CB 0.618 30.269 29.700 -0.082 0.000 1.140 67 E HN 0.679 nan 8.360 nan 0.000 0.419 68 E N 2.125 122.273 120.200 -0.087 0.000 2.604 68 E HA 0.165 4.519 4.350 0.005 0.000 0.267 68 E C -0.223 176.274 176.600 -0.171 0.000 0.970 68 E CA 0.678 57.013 56.400 -0.108 0.000 0.956 68 E CB 0.449 30.092 29.700 -0.095 0.000 0.939 68 E HN 0.606 nan 8.360 nan 0.000 0.465 69 A N 0.925 123.614 122.820 -0.218 0.000 2.309 69 A HA 0.704 5.028 4.320 0.005 0.000 0.298 69 A C 0.237 177.449 177.584 -0.621 0.000 1.165 69 A CA 0.167 51.976 52.037 -0.380 0.000 0.821 69 A CB 0.550 19.355 19.000 -0.324 0.000 1.102 69 A HN 2.054 nan 8.150 nan 0.000 0.500 70 V N -0.337 119.056 119.914 -0.868 0.000 3.048 70 V HA 0.924 5.048 4.120 0.005 0.000 0.303 70 V C -1.418 173.995 176.094 -1.134 0.000 1.214 70 V CA -1.074 60.626 62.300 -0.999 0.000 0.984 70 V CB 1.355 32.906 31.823 -0.453 0.000 1.054 70 V HN 0.974 nan 8.190 nan 0.000 0.430 71 F N 0.733 120.286 119.950 -0.662 0.000 2.629 71 F HA 0.880 5.410 4.527 0.005 0.000 0.316 71 F C -0.313 175.011 175.800 -0.793 0.000 1.081 71 F CA -1.132 56.415 58.000 -0.755 0.000 0.954 71 F CB 2.010 40.442 39.000 -0.947 0.000 1.337 71 F HN 0.760 nan 8.300 nan 0.000 0.474 72 K N 0.174 120.457 120.400 -0.196 0.000 2.385 72 K HA 0.697 5.020 4.320 0.005 0.000 0.248 72 K C -1.753 175.006 176.600 0.266 0.000 0.955 72 K CA -0.662 55.665 56.287 0.067 0.000 0.816 72 K CB 2.286 34.824 32.500 0.063 0.000 1.250 72 K HN 0.943 nan 8.250 nan 0.000 0.434 73 C N 4.421 124.006 119.300 0.474 0.000 2.295 73 C HA 0.413 4.876 4.460 0.005 0.000 0.331 73 C C 1.433 176.552 174.990 0.215 0.000 1.280 73 C CA -0.583 58.666 59.018 0.386 0.000 1.746 73 C CB -0.108 27.861 27.740 0.381 0.000 2.328 73 C HN 1.003 nan 8.230 nan 0.000 0.521 74 R N 2.980 123.570 120.500 0.150 0.000 2.075 74 R HA -0.098 4.245 4.340 0.005 0.000 0.232 74 R C 1.855 178.208 176.300 0.088 0.000 1.126 74 R CA 1.269 57.429 56.100 0.100 0.000 0.963 74 R CB -0.308 30.037 30.300 0.075 0.000 0.858 74 R HN 0.744 nan 8.270 nan 0.000 0.435 75 N N 1.086 119.837 118.700 0.085 0.000 2.244 75 N HA -0.103 4.640 4.740 0.005 0.000 0.183 75 N C 1.289 176.840 175.510 0.068 0.000 1.016 75 N CA 1.464 54.552 53.050 0.063 0.000 0.866 75 N CB 0.151 38.665 38.487 0.045 0.000 0.980 75 N HN 0.341 nan 8.380 nan 0.000 0.430 76 C N -1.937 117.422 119.300 0.098 0.000 3.270 76 C HA 0.462 4.925 4.460 0.005 0.000 0.369 76 C C 1.084 176.158 174.990 0.140 0.000 1.326 76 C CA -0.401 58.682 59.018 0.110 0.000 1.846 76 C CB -1.106 26.706 27.740 0.119 0.000 2.534 76 C HN 0.546 nan 8.230 nan 0.000 0.649 77 N N -1.407 117.392 118.700 0.165 0.000 2.984 77 N HA -0.266 4.478 4.740 0.005 0.000 0.227 77 N C -0.114 175.527 175.510 0.218 0.000 0.903 77 N CA 0.318 53.462 53.050 0.157 0.000 0.995 77 N CB -1.252 37.292 38.487 0.095 0.000 1.065 77 N HN 0.759 nan 8.380 nan 0.000 0.585 78 Y N 2.752 123.143 120.300 0.153 0.000 2.745 78 Y HA 0.014 4.567 4.550 0.005 0.000 0.335 78 Y C 0.445 176.583 175.900 0.396 0.000 1.212 78 Y CA 0.660 58.876 58.100 0.194 0.000 1.535 78 Y CB 0.327 38.849 38.460 0.103 0.000 1.220 78 Y HN 0.095 nan 8.280 nan 0.000 0.531 79 E N 7.145 127.547 120.200 0.336 0.000 2.191 79 E HA 0.358 4.711 4.350 0.005 0.000 0.278 79 E C -1.487 175.450 176.600 0.561 0.000 0.972 79 E CA -0.775 55.858 56.400 0.389 0.000 0.804 79 E CB 0.877 30.639 29.700 0.102 0.000 1.110 79 E HN 0.668 nan 8.360 nan 0.000 0.394 80 W N 2.596 124.075 121.300 0.298 0.000 3.075 80 W HA 0.539 5.202 4.660 0.006 0.000 0.334 80 W C -1.505 175.157 176.519 0.238 0.000 1.243 80 W CA -0.968 56.568 57.345 0.320 0.000 1.170 80 W CB 0.694 30.426 29.460 0.453 0.000 1.452 80 W HN 0.223 nan 8.180 nan 0.000 0.572 81 K N 1.152 121.717 120.400 0.275 0.000 2.168 81 K HA 0.379 4.702 4.320 0.005 0.000 0.239 81 K C 0.544 177.315 176.600 0.285 0.000 0.999 81 K CA -0.861 55.441 56.287 0.025 0.000 0.900 81 K CB 2.037 34.549 32.500 0.020 0.000 1.111 81 K HN 0.560 nan 8.250 nan 0.000 0.452 82 L N 2.252 123.545 121.223 0.116 0.000 1.971 82 L HA -0.261 4.083 4.340 0.005 0.000 0.215 82 L C 2.233 179.276 176.870 0.288 0.000 1.072 82 L CA 2.032 57.071 54.840 0.332 0.000 0.758 82 L CB -0.463 41.688 42.059 0.155 0.000 0.889 82 L HN 0.639 nan 8.230 nan 0.000 0.433 83 K N 0.067 120.570 120.400 0.172 0.000 2.117 83 K HA -0.301 4.022 4.320 0.005 0.000 0.215 83 K C 1.882 178.583 176.600 0.170 0.000 1.053 83 K CA 2.431 58.802 56.287 0.140 0.000 0.935 83 K CB -0.406 32.154 32.500 0.100 0.000 0.719 83 K HN 0.558 nan 8.250 nan 0.000 0.460 84 E N -0.534 119.802 120.200 0.227 0.000 2.070 84 E HA -0.208 4.145 4.350 0.005 0.000 0.197 84 E C 2.030 178.729 176.600 0.166 0.000 1.004 84 E CA 1.708 58.228 56.400 0.201 0.000 0.805 84 E CB -0.203 29.657 29.700 0.267 0.000 0.744 84 E HN 0.163 nan 8.360 nan 0.000 0.451 85 V N 1.476 121.531 119.914 0.236 0.000 2.343 85 V HA -0.304 3.820 4.120 0.005 0.000 0.247 85 V C 2.685 178.873 176.094 0.157 0.000 1.051 85 V CA 2.525 64.930 62.300 0.175 0.000 1.036 85 V CB -0.868 31.097 31.823 0.237 0.000 0.654 85 V HN 0.404 nan 8.190 nan 0.000 0.451 86 K N -0.330 120.161 120.400 0.151 0.000 2.057 86 K HA -0.269 4.054 4.320 0.005 0.000 0.207 86 K C 1.800 178.499 176.600 0.164 0.000 1.049 86 K CA 2.042 58.413 56.287 0.140 0.000 0.931 86 K CB -0.906 31.654 32.500 0.100 0.000 0.714 86 K HN 0.588 nan 8.250 nan 0.000 0.440 87 D N -0.121 120.351 120.400 0.121 0.000 2.183 87 D HA -0.020 4.623 4.640 0.005 0.000 0.203 87 D C 2.461 178.807 176.300 0.077 0.000 0.969 87 D CA 1.951 56.004 54.000 0.088 0.000 0.842 87 D CB -0.123 40.715 40.800 0.064 0.000 0.957 87 D HN 0.585 nan 8.370 nan 0.000 0.484 88 K N 0.463 120.913 120.400 0.083 0.000 2.148 88 K HA -0.106 4.217 4.320 0.005 0.000 0.204 88 K C 1.875 178.515 176.600 0.068 0.000 1.050 88 K CA 0.886 57.201 56.287 0.047 0.000 0.942 88 K CB -1.097 31.416 32.500 0.022 0.000 0.724 88 K HN 0.248 nan 8.250 nan 0.000 0.446 89 F N 1.679 121.625 119.950 -0.007 0.000 2.262 89 F HA 0.043 4.573 4.527 0.006 0.000 0.292 89 F C 2.612 178.410 175.800 -0.004 0.000 1.081 89 F CA 1.689 59.685 58.000 -0.006 0.000 1.355 89 F CB -0.129 38.874 39.000 0.004 0.000 1.069 89 F HN 0.358 nan 8.300 nan 0.000 0.506 90 D N 0.017 120.525 120.400 0.181 0.000 2.182 90 D HA -0.190 4.453 4.640 0.005 0.000 0.201 90 D C 1.659 177.935 176.300 -0.040 0.000 0.986 90 D CA 1.584 55.634 54.000 0.083 0.000 0.847 90 D CB -0.770 40.089 40.800 0.098 0.000 0.942 90 D HN 0.616 nan 8.370 nan 0.000 0.467 91 E N -1.291 118.881 120.200 -0.048 0.000 2.445 91 E HA 0.143 4.497 4.350 0.005 0.000 0.189 91 E C 1.608 178.141 176.600 -0.111 0.000 1.069 91 E CA -0.193 56.169 56.400 -0.064 0.000 0.871 91 E CB 0.336 30.014 29.700 -0.037 0.000 0.991 91 E HN 0.378 nan 8.360 nan 0.000 0.481 92 R N 0.119 120.499 120.500 -0.199 0.000 2.476 92 R HA 0.257 4.601 4.340 0.005 0.000 0.276 92 R C 1.553 177.695 176.300 -0.264 0.000 0.941 92 R CA -0.008 55.948 56.100 -0.240 0.000 1.088 92 R CB 0.617 30.719 30.300 -0.329 0.000 1.216 92 R HN 0.119 nan 8.270 nan 0.000 0.533 93 I N 0.209 120.633 120.570 -0.244 0.000 3.783 93 I HA 0.016 4.189 4.170 0.005 0.000 0.310 93 I C 2.241 178.306 176.117 -0.086 0.000 1.274 93 I CA 0.440 61.640 61.300 -0.166 0.000 1.294 93 I CB 0.450 38.384 38.000 -0.110 0.000 1.051 93 I HN 0.066 nan 8.210 nan 0.000 0.435 94 K N 1.196 121.546 120.400 -0.083 0.000 2.314 94 K HA -0.077 4.247 4.320 0.005 0.000 0.198 94 K C 1.707 178.278 176.600 -0.048 0.000 1.045 94 K CA 1.198 57.455 56.287 -0.051 0.000 0.988 94 K CB -0.467 32.007 32.500 -0.044 0.000 0.783 94 K HN 0.540 nan 8.250 nan 0.000 0.484 95 E N 0.365 120.526 120.200 -0.065 0.000 2.285 95 E HA 0.046 4.399 4.350 0.005 0.000 0.194 95 E C 1.494 178.066 176.600 -0.046 0.000 0.997 95 E CA 1.164 57.531 56.400 -0.055 0.000 0.845 95 E CB -0.747 28.913 29.700 -0.066 0.000 0.782 95 E HN 0.513 nan 8.360 nan 0.000 0.491 96 D N 1.035 121.404 120.400 -0.052 0.000 2.371 96 D HA 0.283 4.926 4.640 0.005 0.000 0.234 96 D C 1.437 177.725 176.300 -0.020 0.000 1.049 96 D CA 1.194 55.172 54.000 -0.038 0.000 0.907 96 D CB -1.159 39.616 40.800 -0.042 0.000 0.891 96 D HN 0.967 nan 8.370 nan 0.000 0.531 97 I N -2.372 118.187 120.570 -0.018 0.000 6.395 97 I HA 0.037 4.210 4.170 0.005 0.000 0.126 97 I C 0.820 176.939 176.117 0.004 0.000 1.812 97 I CA 1.780 63.076 61.300 -0.007 0.000 2.112 97 I CB -3.026 34.971 38.000 -0.005 0.000 3.457 97 I HN 1.332 nan 8.210 nan 0.000 0.192 104 V N -0.724 119.294 119.914 0.174 0.000 2.323 104 V HA -0.149 3.975 4.120 0.005 0.000 0.244 104 V C 2.314 178.529 176.094 0.201 0.000 1.041 104 V CA 2.987 65.384 62.300 0.160 0.000 1.025 104 V CB -0.774 31.116 31.823 0.111 0.000 0.656 104 V HN 0.846 nan 8.190 nan 0.000 0.451 105 H N 0.892 120.032 119.070 0.117 0.000 2.456 105 H HA -0.023 4.536 4.556 0.005 0.000 0.296 105 H C 2.148 177.533 175.328 0.096 0.000 1.079 105 H CA 1.638 57.753 56.048 0.111 0.000 1.322 105 H CB 0.041 29.869 29.762 0.110 0.000 1.388 105 H HN 0.540 nan 8.280 nan 0.000 0.538 106 A N -0.075 122.925 122.820 0.299 0.000 1.929 106 A HA -0.068 4.256 4.320 0.005 0.000 0.216 106 A C 1.879 179.474 177.584 0.017 0.000 1.176 106 A CA 0.760 52.902 52.037 0.174 0.000 0.628 106 A CB -0.827 18.257 19.000 0.139 0.000 0.816 106 A HN 0.322 nan 8.150 nan 0.000 0.444 107 F N -0.916 119.045 119.950 0.018 0.000 2.797 107 F HA 0.219 4.749 4.527 0.005 0.000 0.302 107 F C 0.849 176.629 175.800 -0.034 0.000 1.130 107 F CA 0.398 58.391 58.000 -0.011 0.000 1.387 107 F CB 0.671 39.670 39.000 -0.002 0.000 1.107 107 F HN 0.043 nan 8.300 nan 0.000 0.577 108 L N -0.332 120.924 121.223 0.055 0.000 3.168 108 L HA 0.512 4.856 4.340 0.005 0.000 0.277 108 L C -0.025 176.721 176.870 -0.207 0.000 1.245 108 L CA 0.043 54.853 54.840 -0.050 0.000 1.035 108 L CB -0.687 41.277 42.059 -0.158 0.000 1.399 108 L HN -0.046 nan 8.230 nan 0.000 0.580 109 A N -0.267 122.484 122.820 -0.114 0.000 2.540 109 A HA 0.369 4.693 4.320 0.005 0.000 0.297 109 A C -0.237 177.355 177.584 0.014 0.000 1.056 109 A CA -0.619 51.369 52.037 -0.081 0.000 0.700 109 A CB 0.982 19.820 19.000 -0.269 0.000 1.280 109 A HN 0.167 nan 8.150 nan 0.000 0.398 110 C N 5.311 124.658 119.300 0.078 0.000 2.437 110 C HA 0.245 4.709 4.460 0.005 0.000 0.399 110 C C -0.209 174.801 174.990 0.034 0.000 1.478 110 C CA 0.010 59.054 59.018 0.044 0.000 1.538 110 C CB -0.207 27.579 27.740 0.077 0.000 2.506 110 C HN 0.674 nan 8.230 nan 0.000 0.603 111 P HA -0.075 nan 4.420 nan 0.000 0.216 111 P C 1.645 178.958 177.300 0.021 0.000 1.150 111 P CA 3.192 66.293 63.100 0.002 0.000 0.837 111 P CB -0.103 31.574 31.700 -0.037 0.000 0.786 112 K N 0.619 121.030 120.400 0.017 0.000 1.965 112 K HA -0.125 4.198 4.320 0.005 0.000 0.218 112 K C 1.790 178.412 176.600 0.037 0.000 1.048 112 K CA 1.840 58.140 56.287 0.021 0.000 0.960 112 K CB -1.703 30.808 32.500 0.018 0.000 0.732 112 K HN 0.550 nan 8.250 nan 0.000 0.444 113 C N -2.852 116.477 119.300 0.048 0.000 2.328 113 C HA 0.802 5.265 4.460 0.005 0.000 0.378 113 C C 2.148 177.193 174.990 0.092 0.000 1.249 113 C CA -0.603 58.450 59.018 0.060 0.000 2.204 113 C CB 0.884 28.657 27.740 0.055 0.000 2.218 113 C HN 0.681 nan 8.230 nan 0.000 0.564 114 G N 0.399 109.263 108.800 0.107 0.000 2.442 114 G HA2 0.116 4.079 3.960 0.005 0.000 0.219 114 G HA3 0.116 4.079 3.960 0.005 0.000 0.219 114 G C 1.083 176.088 174.900 0.175 0.000 1.141 114 G CA 1.404 46.608 45.100 0.174 0.000 0.763 114 G HN 1.215 nan 8.290 nan 0.000 0.554 115 S N -1.504 114.272 115.700 0.128 0.000 4.110 115 S HA -0.390 4.083 4.470 0.005 0.000 0.573 115 S C 1.046 175.758 174.600 0.187 0.000 1.936 115 S CA 2.014 60.290 58.200 0.127 0.000 4.227 115 S CB -0.927 62.348 63.200 0.126 0.000 0.327 115 S HN 1.231 nan 8.310 nan 0.000 0.532 116 H N 0.856 119.936 119.070 0.017 0.000 3.615 116 H HA -0.130 4.429 4.556 0.006 0.000 0.166 116 H C -0.671 174.581 175.328 -0.127 0.000 0.882 116 H CA 1.608 57.626 56.048 -0.051 0.000 1.228 116 H CB -1.342 28.371 29.762 -0.082 0.000 0.936 116 H HN 0.556 nan 8.280 nan 0.000 0.421 117 D N 0.744 121.161 120.400 0.028 0.000 2.505 117 D HA 0.459 5.102 4.640 0.005 0.000 0.250 117 D C -0.014 176.248 176.300 -0.064 0.000 1.164 117 D CA -0.288 53.636 54.000 -0.126 0.000 0.870 117 D CB 0.352 41.128 40.800 -0.040 0.000 1.160 117 D HN 0.129 nan 8.370 nan 0.000 0.549 118 F N 1.104 121.057 119.950 0.005 0.000 3.012 118 F HA 0.767 5.297 4.527 0.006 0.000 0.346 118 F C -0.876 174.923 175.800 -0.002 0.000 1.239 118 F CA -1.255 56.743 58.000 -0.003 0.000 1.028 118 F CB 0.699 39.688 39.000 -0.019 0.000 1.497 118 F HN 0.200 nan 8.300 nan 0.000 0.521 119 E N -0.081 120.433 120.200 0.525 0.000 2.356 119 E HA 0.598 4.951 4.350 0.005 0.000 0.275 119 E C -2.068 174.658 176.600 0.211 0.000 0.904 119 E CA -1.001 55.579 56.400 0.300 0.000 0.757 119 E CB 2.773 32.558 29.700 0.142 0.000 1.232 119 E HN 0.561 nan 8.360 nan 0.000 0.442 120 V N 4.951 124.953 119.914 0.148 0.000 2.270 120 V HA 0.075 4.198 4.120 0.005 0.000 0.263 120 V C 1.180 177.288 176.094 0.022 0.000 1.066 120 V CA -0.248 62.081 62.300 0.048 0.000 0.857 120 V CB 0.491 32.350 31.823 0.059 0.000 1.099 120 V HN 0.671 nan 8.190 nan 0.000 0.476 121 V N 3.379 123.295 119.914 0.003 0.000 2.237 121 V HA -0.104 4.019 4.120 0.005 0.000 0.245 121 V C 1.066 177.160 176.094 -0.001 0.000 1.046 121 V CA 1.616 63.919 62.300 0.006 0.000 1.007 121 V CB -0.276 31.546 31.823 -0.001 0.000 0.638 121 V HN 0.719 nan 8.190 nan 0.000 0.445 122 K N -1.102 119.289 120.400 -0.015 0.000 2.426 122 K HA 0.577 4.900 4.320 0.005 0.000 0.254 122 K C 0.182 176.762 176.600 -0.033 0.000 0.936 122 K CA 0.391 56.666 56.287 -0.019 0.000 0.801 122 K CB 2.105 34.599 32.500 -0.009 0.000 1.139 122 K HN 0.257 nan 8.250 nan 0.000 0.424 123 G N 0.883 109.659 108.800 -0.041 0.000 3.468 123 G HA2 0.029 3.993 3.960 0.005 0.000 0.116 123 G HA3 0.029 3.993 3.960 0.005 0.000 0.116 123 G C -0.461 174.409 174.900 -0.050 0.000 1.119 123 G CA -0.372 44.703 45.100 -0.040 0.000 1.377 123 G HN 0.477 nan 8.290 nan 0.000 0.601 124 R N 1.264 121.740 120.500 -0.040 0.000 4.164 124 R HA 0.645 4.988 4.340 0.005 0.000 0.195 124 R C 0.545 176.798 176.300 -0.078 0.000 1.712 124 R CA 0.618 56.690 56.100 -0.047 0.000 1.457 124 R CB -0.515 29.773 30.300 -0.020 0.000 1.387 124 R HN 1.370 nan 8.270 nan 0.000 0.785 125 G N -0.605 108.113 108.800 -0.136 0.000 2.481 125 G HA2 0.556 4.520 3.960 0.005 0.000 0.315 125 G HA3 0.556 4.520 3.960 0.005 0.000 0.315 125 G C -1.204 173.516 174.900 -0.300 0.000 1.231 125 G CA -0.425 44.540 45.100 -0.225 0.000 0.968 125 G HN 0.513 nan 8.290 nan 0.000 0.482 126 V N 2.910 122.640 119.914 -0.307 0.000 2.722 126 V HA 0.292 4.415 4.120 0.005 0.000 0.260 126 V C -1.030 174.994 176.094 -0.117 0.000 0.941 126 V CA -0.801 61.363 62.300 -0.228 0.000 0.888 126 V CB -0.201 31.567 31.823 -0.092 0.000 1.059 126 V HN 0.805 nan 8.190 nan 0.000 0.486 127 Y N 2.451 122.753 120.300 0.003 0.000 2.833 127 Y HA 0.908 5.462 4.550 0.006 0.000 0.323 127 Y C -0.176 175.724 175.900 0.000 0.000 1.220 127 Y CA -2.584 55.517 58.100 0.002 0.000 1.174 127 Y CB 0.739 39.201 38.460 0.002 0.000 1.404 127 Y HN 0.015 nan 8.280 nan 0.000 0.607 128 V N 1.227 121.299 119.914 0.262 0.000 2.266 128 V HA 0.530 4.654 4.120 0.005 0.000 0.271 128 V C 0.808 176.882 176.094 -0.034 0.000 1.032 128 V CA -0.256 62.106 62.300 0.103 0.000 0.806 128 V CB -0.087 31.766 31.823 0.049 0.000 1.052 128 V HN 1.052 nan 8.190 nan 0.000 0.449 129 A N 3.139 125.938 122.820 -0.036 0.000 2.216 129 A HA 0.498 4.821 4.320 0.005 0.000 0.214 129 A C 1.175 178.706 177.584 -0.089 0.000 1.160 129 A CA 1.127 53.078 52.037 -0.143 0.000 0.725 129 A CB -0.181 18.781 19.000 -0.064 0.000 0.784 129 A HN 1.300 nan 8.150 nan 0.000 0.472 130 G N -1.370 107.402 108.800 -0.048 0.000 2.443 130 G HA2 0.468 4.431 3.960 0.005 0.000 0.303 130 G HA3 0.468 4.431 3.960 0.005 0.000 0.303 130 G C -1.277 173.608 174.900 -0.025 0.000 1.613 130 G CA -0.713 44.362 45.100 -0.041 0.000 0.879 130 G HN 0.212 nan 8.290 nan 0.000 0.632 131 I N 0.671 121.226 120.570 -0.025 0.000 2.582 131 I HA 0.437 4.610 4.170 0.005 0.000 0.292 131 I C -0.421 175.684 176.117 -0.020 0.000 1.066 131 I CA -0.946 60.343 61.300 -0.018 0.000 1.053 131 I CB 2.709 40.700 38.000 -0.015 0.000 1.241 131 I HN 0.261 nan 8.210 nan 0.000 0.421 132 K N 7.145 127.534 120.400 -0.018 0.000 2.265 132 K HA 0.693 5.016 4.320 0.005 0.000 0.267 132 K C -0.685 175.906 176.600 -0.015 0.000 0.994 132 K CA -0.422 55.853 56.287 -0.019 0.000 0.860 132 K CB 2.091 34.578 32.500 -0.021 0.000 1.099 132 K HN 0.570 nan 8.250 nan 0.000 0.448 133 I N -1.878 118.683 120.570 -0.015 0.000 3.457 133 I HA 0.520 4.693 4.170 0.005 0.000 0.307 133 I C -1.203 174.907 176.117 -0.012 0.000 1.138 133 I CA -1.029 60.264 61.300 -0.012 0.000 0.974 133 I CB 2.339 40.333 38.000 -0.011 0.000 1.324 133 I HN 0.431 nan 8.210 nan 0.000 0.485 134 E N 1.300 121.494 120.200 -0.010 0.000 2.272 134 E HA 0.542 4.895 4.350 0.005 0.000 0.269 134 E C -1.465 175.130 176.600 -0.009 0.000 0.877 134 E CA -0.934 55.460 56.400 -0.010 0.000 0.755 134 E CB 2.915 32.610 29.700 -0.009 0.000 1.192 134 E HN 0.459 nan 8.360 nan 0.000 0.422 135 K N 0.805 121.200 120.400 -0.008 0.000 2.197 135 K HA 0.715 5.038 4.320 0.005 0.000 0.247 135 K C -0.225 176.371 176.600 -0.007 0.000 1.077 135 K CA -0.654 55.629 56.287 -0.008 0.000 0.882 135 K CB 1.400 33.895 32.500 -0.008 0.000 1.396 135 K HN 0.524 nan 8.250 nan 0.000 0.482 136 E N 0.000 120.196 120.200 -0.006 0.000 2.725 136 E HA 0.000 4.353 4.350 0.005 0.000 0.291 136 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 136 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440