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 2rcy_1_E DATA FIRST_RESID 7 DATA SEQUENCE LGFXGLGQXG SALAHGIANA NXXXXXXLFY YGPSKKNTTL NYXSSNEEXA DATA SEQUENCE RHXXIIVCAV KPDIAGSVLN NIKPYLSSKL LISICGGLNI GKLEEXVGSX DATA SEQUENCE XXIVWVXPNT PCLVGEGSFI YCSNKNVNST DKKYVNDIFN SCGIIHEIKE DATA SEQUENCE KDXDIATAIS GCGPAYVYLF IESLIDAGVK NGLSRELSKN LVLQTIKGSV DATA SEQUENCE EXVKKSDQPV QQLKDNIVSP GGITAVGLYS LEKNSFKYTV XNAVEAACEK DATA SEQUENCE SKAXGS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.784 176.870 -0.143 0.000 1.165 7 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 7 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 8 G N 2.761 111.169 108.800 -0.654 0.000 2.590 8 G HA2 0.678 4.638 3.960 -0.001 0.000 0.310 8 G HA3 0.678 4.638 3.960 -0.001 0.000 0.310 8 G C -1.481 173.164 174.900 -0.426 0.000 1.347 8 G CA -0.276 44.455 45.100 -0.614 0.000 0.963 8 G HN 0.282 nan 8.290 nan 0.000 0.494 12 L N 3.221 124.501 121.223 0.096 0.000 2.913 12 L HA 0.420 4.760 4.340 -0.001 0.000 0.283 12 L C 1.001 177.849 176.870 -0.037 0.000 1.336 12 L CA 0.220 55.052 54.840 -0.014 0.000 0.815 12 L CB 0.249 42.243 42.059 -0.107 0.000 1.188 12 L HN 0.766 nan 8.230 nan 0.000 0.551 13 G N -0.043 108.756 108.800 -0.001 0.000 2.624 13 G HA2 0.192 4.152 3.960 -0.001 0.000 0.217 13 G HA3 0.192 4.152 3.960 -0.001 0.000 0.217 13 G C 0.171 175.066 174.900 -0.010 0.000 1.506 13 G CA -0.217 44.883 45.100 0.001 0.000 1.072 13 G HN 0.331 nan 8.290 nan 0.000 0.568 17 S N 1.726 117.279 115.700 -0.244 0.000 2.368 17 S HA 0.188 4.658 4.470 -0.001 0.000 0.225 17 S C 2.568 177.037 174.600 -0.217 0.000 1.030 17 S CA 2.028 60.031 58.200 -0.328 0.000 0.999 17 S CB -0.510 62.642 63.200 -0.079 0.000 0.844 17 S HN 1.262 nan 8.310 nan 0.000 0.459 18 A N 1.777 124.559 122.820 -0.062 0.000 1.877 18 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 18 A C 2.263 179.849 177.584 0.002 0.000 1.186 18 A CA 1.624 53.671 52.037 0.018 0.000 0.620 18 A CB -0.901 18.124 19.000 0.042 0.000 0.822 18 A HN 0.505 nan 8.150 nan 0.000 0.443 19 L N -0.484 120.725 121.223 -0.023 0.000 2.072 19 L HA 0.039 4.378 4.340 -0.001 0.000 0.205 19 L C 2.694 179.486 176.870 -0.131 0.000 1.079 19 L CA 1.967 56.854 54.840 0.078 0.000 0.752 19 L CB -0.795 41.432 42.059 0.281 0.000 0.906 19 L HN 0.346 nan 8.230 nan 0.000 0.436 20 A N -1.043 121.378 122.820 -0.666 0.000 1.858 20 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 20 A C 2.114 179.442 177.584 -0.427 0.000 1.190 20 A CA 2.010 53.473 52.037 -0.957 0.000 0.617 20 A CB -1.116 17.038 19.000 -1.410 0.000 0.827 20 A HN 0.690 nan 8.150 nan 0.000 0.443 21 H N -1.113 117.836 119.070 -0.201 0.000 2.495 21 H HA 0.076 4.632 4.556 -0.000 0.000 0.287 21 H C 2.273 177.576 175.328 -0.042 0.000 1.033 21 H CA 0.440 56.424 56.048 -0.107 0.000 1.307 21 H CB -0.023 29.679 29.762 -0.100 0.000 1.401 21 H HN 0.522 nan 8.280 nan 0.000 0.555 22 G N 0.774 109.621 108.800 0.079 0.000 2.402 22 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 22 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 22 G C 1.554 176.501 174.900 0.079 0.000 1.162 22 G CA 0.813 45.973 45.100 0.100 0.000 0.777 22 G HN 0.309 nan 8.290 nan 0.000 0.539 23 I N 1.269 121.874 120.570 0.058 0.000 2.353 23 I HA -0.035 4.135 4.170 -0.001 0.000 0.248 23 I C 3.226 179.357 176.117 0.024 0.000 1.119 23 I CA 0.787 62.105 61.300 0.030 0.000 1.417 23 I CB -0.154 37.866 38.000 0.034 0.000 1.078 23 I HN 0.210 nan 8.210 nan 0.000 0.421 24 A N 1.227 124.064 122.820 0.028 0.000 1.902 24 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 24 A C 1.997 179.598 177.584 0.029 0.000 1.181 24 A CA 1.942 53.996 52.037 0.028 0.000 0.623 24 A CB -0.638 18.387 19.000 0.043 0.000 0.818 24 A HN 0.393 nan 8.150 nan 0.000 0.443 25 N N 0.268 118.991 118.700 0.039 0.000 2.396 25 N HA 0.019 4.758 4.740 -0.001 0.000 0.180 25 N C 1.581 177.105 175.510 0.024 0.000 1.028 25 N CA 1.205 54.273 53.050 0.029 0.000 0.893 25 N CB -0.413 38.094 38.487 0.034 0.000 0.967 25 N HN 0.484 nan 8.380 nan 0.000 0.440 26 A N 0.121 122.956 122.820 0.025 0.000 2.016 26 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 26 A C 0.530 178.119 177.584 0.009 0.000 1.162 26 A CA 0.264 52.312 52.037 0.018 0.000 0.662 26 A CB -0.489 18.521 19.000 0.017 0.000 0.812 26 A HN 0.403 nan 8.150 nan 0.000 0.450 35 F N 2.202 122.328 119.950 0.294 0.000 2.611 35 F HA 0.985 5.512 4.527 -0.000 0.000 0.324 35 F C 0.012 176.042 175.800 0.382 0.000 1.061 35 F CA -0.765 57.422 58.000 0.311 0.000 0.954 35 F CB 2.225 41.424 39.000 0.332 0.000 1.301 35 F HN 0.935 nan 8.300 nan 0.000 0.482 36 Y N 0.179 120.686 120.300 0.346 0.000 2.609 36 Y HA 0.687 5.236 4.550 -0.001 0.000 0.336 36 Y C -2.367 173.622 175.900 0.149 0.000 1.129 36 Y CA -1.995 56.252 58.100 0.245 0.000 1.040 36 Y CB 1.229 39.802 38.460 0.187 0.000 1.310 36 Y HN 0.640 nan 8.280 nan 0.000 0.460 37 Y N 1.709 121.958 120.300 -0.085 0.000 2.492 37 Y HA 0.873 5.422 4.550 -0.001 0.000 0.346 37 Y C -0.777 175.175 175.900 0.087 0.000 0.997 37 Y CA -0.752 57.178 58.100 -0.284 0.000 1.025 37 Y CB 2.300 40.598 38.460 -0.270 0.000 1.263 37 Y HN 1.127 nan 8.280 nan 0.000 0.454 38 G N 4.360 112.665 108.800 -0.825 0.000 2.690 38 G HA2 0.421 4.380 3.960 -0.001 0.000 0.291 38 G HA3 0.421 4.380 3.960 -0.001 0.000 0.291 38 G C -2.694 171.739 174.900 -0.778 0.000 1.403 38 G CA -1.599 43.124 45.100 -0.627 0.000 0.864 38 G HN 0.356 nan 8.290 nan 0.000 0.480 39 P HA 0.045 nan 4.420 nan 0.000 0.225 39 P C 0.404 177.682 177.300 -0.037 0.000 1.148 39 P CA 0.658 63.680 63.100 -0.130 0.000 0.779 39 P CB 0.427 32.112 31.700 -0.025 0.000 0.780 40 S N -1.342 114.339 115.700 -0.031 0.000 2.547 40 S HA 0.554 5.024 4.470 -0.001 0.000 0.281 40 S C -0.083 174.547 174.600 0.051 0.000 1.118 40 S CA -0.705 57.496 58.200 0.003 0.000 0.947 40 S CB 1.749 64.951 63.200 0.004 0.000 1.053 40 S HN 0.114 nan 8.310 nan 0.000 0.482 41 K N 1.785 122.175 120.400 -0.017 0.000 2.382 41 K HA 0.455 4.774 4.320 -0.001 0.000 0.275 41 K C -0.267 176.394 176.600 0.101 0.000 1.009 41 K CA 0.081 56.379 56.287 0.019 0.000 0.970 41 K CB 0.024 32.396 32.500 -0.214 0.000 0.934 41 K HN 0.505 nan 8.250 nan 0.000 0.479 42 K N 0.210 120.729 120.400 0.197 0.000 2.208 42 K HA 0.479 4.799 4.320 -0.001 0.000 0.247 42 K C 0.437 177.042 176.600 0.008 0.000 0.953 42 K CA 0.259 56.569 56.287 0.038 0.000 0.837 42 K CB 1.314 33.763 32.500 -0.086 0.000 1.131 42 K HN 0.814 nan 8.250 nan 0.000 0.431 43 N N 1.099 119.790 118.700 -0.015 0.000 2.671 43 N HA 0.174 4.914 4.740 -0.001 0.000 0.274 43 N C -0.451 175.046 175.510 -0.022 0.000 1.188 43 N CA 0.323 53.363 53.050 -0.016 0.000 1.065 43 N CB 0.068 38.539 38.487 -0.028 0.000 1.415 43 N HN 0.452 nan 8.380 nan 0.000 0.511 44 T N -1.504 113.048 114.554 -0.003 0.000 2.868 44 T HA 0.374 4.724 4.350 -0.001 0.000 0.306 44 T C 1.052 175.791 174.700 0.066 0.000 1.224 44 T CA 0.366 62.503 62.100 0.061 0.000 1.012 44 T CB 1.632 70.455 68.868 -0.075 0.000 1.221 44 T HN 0.304 nan 8.240 nan 0.000 0.499 45 T N 2.168 116.782 114.554 0.101 0.000 3.067 45 T HA 0.250 4.600 4.350 -0.001 0.000 0.261 45 T C 0.771 175.513 174.700 0.071 0.000 1.110 45 T CA 0.367 62.508 62.100 0.068 0.000 1.113 45 T CB -0.534 68.365 68.868 0.052 0.000 0.917 45 T HN 0.360 nan 8.240 nan 0.000 0.499 46 L N 2.927 124.188 121.223 0.065 0.000 2.439 46 L HA 0.280 4.620 4.340 -0.001 0.000 0.269 46 L C 0.603 177.650 176.870 0.294 0.000 1.179 46 L CA -0.090 54.815 54.840 0.108 0.000 0.828 46 L CB 0.411 42.512 42.059 0.069 0.000 1.106 46 L HN 0.143 nan 8.230 nan 0.000 0.467 47 N N 1.714 120.541 118.700 0.213 0.000 2.442 47 N HA 0.037 4.777 4.740 -0.001 0.000 0.265 47 N C -0.377 175.359 175.510 0.376 0.000 1.138 47 N CA -0.222 52.989 53.050 0.270 0.000 0.956 47 N CB 0.595 39.160 38.487 0.129 0.000 1.067 47 N HN 0.448 nan 8.380 nan 0.000 0.474 51 S N -0.159 115.164 115.700 -0.629 0.000 2.656 51 S HA 0.553 5.023 4.470 -0.001 0.000 0.273 51 S C 0.011 174.119 174.600 -0.820 0.000 1.168 51 S CA 0.080 57.644 58.200 -1.060 0.000 0.817 51 S CB 0.669 63.504 63.200 -0.609 0.000 1.146 51 S HN 0.266 nan 8.310 nan 0.000 0.475 52 N N 0.474 118.729 118.700 -0.741 0.000 2.244 52 N HA -0.063 4.677 4.740 -0.001 0.000 0.183 52 N C 1.155 176.499 175.510 -0.277 0.000 1.016 52 N CA 1.350 54.218 53.050 -0.302 0.000 0.866 52 N CB -0.151 38.261 38.487 -0.124 0.000 0.980 52 N HN 0.657 nan 8.380 nan 0.000 0.430 53 E N 0.716 120.686 120.200 -0.383 0.000 2.072 53 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 53 E C 1.263 177.487 176.600 -0.627 0.000 0.985 53 E CA 1.198 57.240 56.400 -0.596 0.000 0.801 53 E CB -0.250 29.032 29.700 -0.696 0.000 0.750 53 E HN 0.479 nan 8.360 nan 0.000 0.452 57 R N 0.390 120.714 120.500 -0.293 0.000 2.119 57 R HA 0.266 4.606 4.340 -0.001 0.000 0.222 57 R C 1.064 177.040 176.300 -0.540 0.000 1.088 57 R CA 1.821 57.615 56.100 -0.510 0.000 0.984 57 R CB -0.989 28.809 30.300 -0.836 0.000 0.884 57 R HN 0.795 nan 8.270 nan 0.000 0.447 62 I N 6.583 127.026 120.570 -0.212 0.000 2.406 62 I HA 0.483 4.653 4.170 -0.001 0.000 0.290 62 I C -0.328 175.660 176.117 -0.214 0.000 0.999 62 I CA -0.710 60.439 61.300 -0.251 0.000 1.124 62 I CB 1.933 39.854 38.000 -0.131 0.000 1.289 62 I HN 0.129 nan 8.210 nan 0.000 0.441 63 V N 5.229 124.961 119.914 -0.303 0.000 2.370 63 V HA 0.202 4.322 4.120 -0.001 0.000 0.283 63 V C -0.188 175.879 176.094 -0.046 0.000 1.023 63 V CA -0.666 61.506 62.300 -0.213 0.000 0.857 63 V CB 1.503 33.027 31.823 -0.498 0.000 0.985 63 V HN 0.890 nan 8.190 nan 0.000 0.443 64 C N 5.948 125.268 119.300 0.033 0.000 2.158 64 C HA 0.660 5.120 4.460 -0.001 0.000 0.350 64 C C 1.238 176.302 174.990 0.124 0.000 1.064 64 C CA -0.169 58.894 59.018 0.074 0.000 1.507 64 C CB -0.972 26.803 27.740 0.058 0.000 1.934 64 C HN 0.994 nan 8.230 nan 0.000 0.479 65 A N 5.140 128.055 122.820 0.158 0.000 2.610 65 A HA 0.459 4.778 4.320 -0.001 0.000 0.286 65 A C 0.524 178.189 177.584 0.136 0.000 1.306 65 A CA 0.060 52.206 52.037 0.181 0.000 0.942 65 A CB -0.365 18.793 19.000 0.264 0.000 1.112 65 A HN 1.100 nan 8.150 nan 0.000 0.527 66 V N -3.260 116.721 119.914 0.112 0.000 2.997 66 V HA 0.463 4.583 4.120 -0.001 0.000 0.311 66 V C 0.123 176.262 176.094 0.076 0.000 1.066 66 V CA -1.366 60.987 62.300 0.090 0.000 1.039 66 V CB 0.699 32.573 31.823 0.085 0.000 1.081 66 V HN 0.312 nan 8.190 nan 0.000 0.467 67 K N 2.454 122.892 120.400 0.063 0.000 2.414 67 K HA 0.205 4.524 4.320 -0.001 0.000 0.272 67 K C -1.782 174.845 176.600 0.045 0.000 0.993 67 K CA -0.766 55.553 56.287 0.053 0.000 0.964 67 K CB 0.608 33.134 32.500 0.044 0.000 0.925 67 K HN 0.532 nan 8.250 nan 0.000 0.487 68 P HA -0.187 nan 4.420 nan 0.000 0.222 68 P C 0.439 177.747 177.300 0.013 0.000 1.147 68 P CA 1.120 64.233 63.100 0.021 0.000 0.790 68 P CB 0.121 31.833 31.700 0.021 0.000 0.780 69 D N 0.367 120.778 120.400 0.020 0.000 2.269 69 D HA -0.129 4.511 4.640 -0.001 0.000 0.208 69 D C 1.571 177.883 176.300 0.018 0.000 0.963 69 D CA 1.002 55.012 54.000 0.016 0.000 0.864 69 D CB -0.745 40.066 40.800 0.019 0.000 0.936 69 D HN 0.333 nan 8.370 nan 0.000 0.505 70 I N -3.998 116.587 120.570 0.026 0.000 4.057 70 I HA 0.474 4.643 4.170 -0.001 0.000 0.334 70 I C 2.068 178.204 176.117 0.032 0.000 1.308 70 I CA -0.206 61.113 61.300 0.031 0.000 1.125 70 I CB 0.292 38.316 38.000 0.041 0.000 1.034 70 I HN -0.081 nan 8.210 nan 0.000 0.401 71 A N 2.096 124.932 122.820 0.026 0.000 1.972 71 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 71 A C 2.333 179.923 177.584 0.011 0.000 1.169 71 A CA 1.747 53.797 52.037 0.022 0.000 0.635 71 A CB -1.414 17.593 19.000 0.011 0.000 0.810 71 A HN 0.530 nan 8.150 nan 0.000 0.446 72 G N 0.172 108.974 108.800 0.003 0.000 2.446 72 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 72 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 72 G C 2.000 176.904 174.900 0.007 0.000 1.168 72 G CA 1.862 46.961 45.100 -0.003 0.000 0.771 72 G HN 0.861 nan 8.290 nan 0.000 0.551 73 S N -0.020 115.689 115.700 0.015 0.000 2.406 73 S HA -0.007 4.462 4.470 -0.001 0.000 0.228 73 S C 2.261 176.879 174.600 0.030 0.000 1.020 73 S CA 1.200 59.413 58.200 0.021 0.000 0.965 73 S CB -0.229 62.986 63.200 0.025 0.000 0.798 73 S HN 0.096 nan 8.310 nan 0.000 0.488 74 V N 1.912 121.848 119.914 0.036 0.000 2.453 74 V HA -0.001 4.119 4.120 -0.001 0.000 0.247 74 V C 2.443 178.561 176.094 0.039 0.000 1.048 74 V CA 1.467 63.795 62.300 0.047 0.000 1.049 74 V CB -0.739 31.123 31.823 0.064 0.000 0.672 74 V HN 0.444 nan 8.190 nan 0.000 0.457 75 L N 0.284 121.524 121.223 0.029 0.000 2.240 75 L HA -0.072 4.267 4.340 -0.001 0.000 0.211 75 L C 2.433 179.317 176.870 0.025 0.000 1.106 75 L CA 1.056 55.910 54.840 0.024 0.000 0.793 75 L CB -0.591 41.473 42.059 0.008 0.000 0.927 75 L HN 0.406 nan 8.230 nan 0.000 0.446 76 N N 0.502 119.215 118.700 0.021 0.000 2.244 76 N HA -0.173 4.567 4.740 -0.001 0.000 0.183 76 N C 1.419 176.950 175.510 0.035 0.000 1.016 76 N CA 1.060 54.121 53.050 0.018 0.000 0.866 76 N CB 0.060 38.553 38.487 0.011 0.000 0.980 76 N HN 0.332 nan 8.380 nan 0.000 0.430 77 N N 1.111 119.841 118.700 0.050 0.000 2.270 77 N HA -0.078 4.662 4.740 -0.001 0.000 0.181 77 N C 1.622 177.232 175.510 0.168 0.000 1.016 77 N CA 0.775 53.873 53.050 0.080 0.000 0.870 77 N CB -0.139 38.376 38.487 0.046 0.000 0.979 77 N HN 0.576 nan 8.380 nan 0.000 0.431 78 I N -2.277 118.378 120.570 0.142 0.000 3.875 78 I HA 0.223 4.392 4.170 -0.001 0.000 0.329 78 I C 1.729 177.956 176.117 0.184 0.000 1.295 78 I CA 0.019 61.463 61.300 0.240 0.000 1.129 78 I CB 0.136 38.201 38.000 0.109 0.000 1.008 78 I HN -0.172 nan 8.210 nan 0.000 0.413 79 K N 2.254 122.699 120.400 0.074 0.000 2.063 79 K HA -0.063 4.256 4.320 -0.001 0.000 0.208 79 K C -0.501 176.048 176.600 -0.084 0.000 1.048 79 K CA 1.826 58.109 56.287 -0.007 0.000 0.928 79 K CB -0.779 31.707 32.500 -0.023 0.000 0.713 79 K HN 0.360 nan 8.250 nan 0.000 0.442 80 P HA -0.065 nan 4.420 nan 0.000 0.231 80 P C -0.004 177.052 177.300 -0.406 0.000 1.168 80 P CA 0.934 63.798 63.100 -0.394 0.000 0.779 80 P CB 0.090 31.411 31.700 -0.632 0.000 0.844 81 Y N -1.292 118.988 120.300 -0.033 0.000 2.493 81 Y HA 0.322 4.872 4.550 -0.000 0.000 0.275 81 Y C 2.095 177.976 175.900 -0.031 0.000 1.183 81 Y CA -0.220 57.858 58.100 -0.037 0.000 1.258 81 Y CB -0.838 37.594 38.460 -0.046 0.000 1.108 81 Y HN -0.184 nan 8.280 nan 0.000 0.521 82 L N -0.155 121.107 121.223 0.064 0.000 2.791 82 L HA 0.358 4.698 4.340 -0.001 0.000 0.239 82 L C 1.018 177.895 176.870 0.011 0.000 1.203 82 L CA -0.012 54.851 54.840 0.039 0.000 1.002 82 L CB -1.265 40.810 42.059 0.027 0.000 1.295 82 L HN 0.289 nan 8.230 nan 0.000 0.504 83 S N -0.831 114.871 115.700 0.002 0.000 2.507 83 S HA 0.295 4.764 4.470 -0.001 0.000 0.299 83 S C 0.989 175.588 174.600 -0.003 0.000 1.214 83 S CA 0.458 58.652 58.200 -0.009 0.000 1.137 83 S CB 0.046 63.234 63.200 -0.020 0.000 1.009 83 S HN 1.197 nan 8.310 nan 0.000 0.512 84 S N 0.393 116.091 115.700 -0.003 0.000 3.445 84 S HA -0.158 4.311 4.470 -0.001 0.000 0.319 84 S C 0.511 175.109 174.600 -0.003 0.000 1.209 84 S CA 1.562 59.761 58.200 -0.001 0.000 0.934 84 S CB -2.273 60.926 63.200 -0.002 0.000 0.999 84 S HN 1.408 nan 8.310 nan 0.000 0.582 85 K N 0.170 120.569 120.400 -0.002 0.000 2.110 85 K HA 0.772 5.092 4.320 -0.001 0.000 0.263 85 K C -0.482 176.110 176.600 -0.013 0.000 0.975 85 K CA -0.621 55.661 56.287 -0.008 0.000 0.895 85 K CB 0.733 33.237 32.500 0.006 0.000 1.060 85 K HN 0.313 nan 8.250 nan 0.000 0.448 86 L N 2.661 123.864 121.223 -0.032 0.000 2.295 86 L HA 0.387 4.726 4.340 -0.001 0.000 0.288 86 L C -0.441 176.410 176.870 -0.032 0.000 1.079 86 L CA -0.813 54.010 54.840 -0.029 0.000 0.830 86 L CB 0.514 42.543 42.059 -0.050 0.000 1.200 86 L HN 0.667 nan 8.230 nan 0.000 0.438 87 L N 7.165 128.384 121.223 -0.007 0.000 2.260 87 L HA 0.502 4.842 4.340 -0.001 0.000 0.289 87 L C -0.377 176.507 176.870 0.024 0.000 1.057 87 L CA -0.125 54.713 54.840 -0.003 0.000 0.811 87 L CB 0.898 42.962 42.059 0.008 0.000 1.184 87 L HN 0.656 nan 8.230 nan 0.000 0.429 88 I N 2.677 123.257 120.570 0.017 0.000 2.354 88 I HA 0.635 4.805 4.170 -0.001 0.000 0.292 88 I C -0.435 175.741 176.117 0.098 0.000 0.989 88 I CA 0.111 61.457 61.300 0.076 0.000 1.188 88 I CB 1.865 39.922 38.000 0.095 0.000 1.342 88 I HN 0.568 nan 8.210 nan 0.000 0.457 89 S N 6.039 121.841 115.700 0.169 0.000 2.454 89 S HA 0.589 5.058 4.470 -0.001 0.000 0.306 89 S C 0.478 175.275 174.600 0.328 0.000 1.100 89 S CA -0.818 57.498 58.200 0.192 0.000 1.087 89 S CB 1.060 64.329 63.200 0.115 0.000 1.019 89 S HN 0.773 nan 8.310 nan 0.000 0.480 90 I N 1.353 122.080 120.570 0.263 0.000 4.082 90 I HA 0.459 4.629 4.170 -0.001 0.000 0.337 90 I C 0.046 176.340 176.117 0.294 0.000 1.352 90 I CA -0.433 61.032 61.300 0.275 0.000 1.097 90 I CB -0.225 37.903 38.000 0.213 0.000 1.048 90 I HN 0.344 nan 8.210 nan 0.000 0.393 91 C N 3.358 122.815 119.300 0.262 0.000 2.634 91 C HA 0.432 4.891 4.460 -0.001 0.000 0.418 91 C C 1.506 176.677 174.990 0.302 0.000 1.373 91 C CA -0.260 58.873 59.018 0.191 0.000 1.756 91 C CB -0.640 27.140 27.740 0.066 0.000 2.589 91 C HN 0.637 nan 8.230 nan 0.000 0.602 92 G N 1.933 110.869 108.800 0.225 0.000 2.380 92 G HA2 0.465 4.425 3.960 -0.001 0.000 0.262 92 G HA3 0.465 4.425 3.960 -0.001 0.000 0.262 92 G C 0.956 175.974 174.900 0.197 0.000 1.243 92 G CA 0.536 45.790 45.100 0.257 0.000 0.865 92 G HN 1.726 nan 8.290 nan 0.000 0.513 93 G N 1.521 110.498 108.800 0.295 0.000 2.498 93 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.229 93 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.229 93 G C 0.717 175.548 174.900 -0.117 0.000 1.156 93 G CA 0.223 45.404 45.100 0.135 0.000 0.680 93 G HN 0.912 nan 8.290 nan 0.000 0.512 94 L N 3.264 124.324 121.223 -0.272 0.000 2.617 94 L HA 0.248 4.588 4.340 -0.001 0.000 0.282 94 L C 1.012 177.210 176.870 -1.121 0.000 1.174 94 L CA -0.159 54.386 54.840 -0.492 0.000 1.016 94 L CB -0.605 41.257 42.059 -0.327 0.000 1.337 94 L HN 0.628 nan 8.230 nan 0.000 0.460 95 N N 2.400 120.550 118.700 -0.917 0.000 2.294 95 N HA 0.144 4.884 4.740 -0.001 0.000 0.248 95 N C 1.041 176.256 175.510 -0.492 0.000 1.300 95 N CA -0.555 51.935 53.050 -0.934 0.000 0.925 95 N CB 0.814 39.132 38.487 -0.282 0.000 1.188 95 N HN 0.283 nan 8.380 nan 0.000 0.512 96 I N -0.946 119.512 120.570 -0.187 0.000 2.163 96 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 96 I C 2.349 178.422 176.117 -0.074 0.000 1.085 96 I CA 1.863 63.126 61.300 -0.062 0.000 1.347 96 I CB -0.867 37.171 38.000 0.063 0.000 1.044 96 I HN 0.855 nan 8.210 nan 0.000 0.408 97 G N 0.537 109.300 108.800 -0.062 0.000 2.442 97 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.219 97 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.219 97 G C 1.931 176.786 174.900 -0.075 0.000 1.141 97 G CA 1.325 46.394 45.100 -0.051 0.000 0.763 97 G HN 0.434 nan 8.290 nan 0.000 0.554 98 K N 0.385 120.712 120.400 -0.121 0.000 2.217 98 K HA 0.341 4.661 4.320 -0.001 0.000 0.202 98 K C 2.356 178.880 176.600 -0.127 0.000 1.051 98 K CA 1.104 57.314 56.287 -0.127 0.000 0.952 98 K CB -0.502 31.896 32.500 -0.170 0.000 0.736 98 K HN 0.386 nan 8.250 nan 0.000 0.453 99 L N 0.153 121.285 121.223 -0.152 0.000 2.095 99 L HA -0.023 4.317 4.340 -0.001 0.000 0.204 99 L C 2.579 179.409 176.870 -0.065 0.000 1.080 99 L CA 0.995 55.763 54.840 -0.120 0.000 0.759 99 L CB -0.108 41.865 42.059 -0.144 0.000 0.914 99 L HN 0.415 nan 8.230 nan 0.000 0.439 100 E N -0.088 120.080 120.200 -0.053 0.000 2.265 100 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 100 E C 0.973 177.555 176.600 -0.030 0.000 0.996 100 E CA 0.321 56.703 56.400 -0.030 0.000 0.832 100 E CB 0.146 29.834 29.700 -0.020 0.000 0.756 100 E HN 0.410 nan 8.360 nan 0.000 0.491 104 G N 1.728 110.517 108.800 -0.018 0.000 2.788 104 G HA2 0.340 4.299 3.960 -0.001 0.000 0.686 104 G HA3 0.340 4.299 3.960 -0.001 0.000 0.686 104 G C -0.224 174.669 174.900 -0.011 0.000 1.147 104 G CA 0.315 45.405 45.100 -0.016 0.000 0.755 104 G HN 1.961 nan 8.290 nan 0.000 0.634 110 V N 5.869 125.866 119.914 0.137 0.000 2.656 110 V HA 0.620 4.739 4.120 -0.001 0.000 0.307 110 V C -1.818 174.445 176.094 0.283 0.000 1.051 110 V CA -0.238 62.187 62.300 0.208 0.000 0.893 110 V CB 2.423 34.348 31.823 0.171 0.000 0.999 110 V HN 0.744 nan 8.190 nan 0.000 0.426 111 W N 7.372 128.733 121.300 0.102 0.000 2.278 111 W HA 0.718 5.378 4.660 -0.001 0.000 0.317 111 W C -0.949 175.625 176.519 0.091 0.000 1.030 111 W CA -0.753 56.637 57.345 0.076 0.000 1.334 111 W CB 1.024 30.519 29.460 0.059 0.000 1.215 111 W HN 0.487 nan 8.180 nan 0.000 0.405 115 N N -2.434 116.111 118.700 -0.259 0.000 2.416 115 N HA 0.365 5.104 4.740 -0.001 0.000 0.276 115 N C 0.678 176.128 175.510 -0.101 0.000 1.261 115 N CA -0.046 52.903 53.050 -0.168 0.000 0.790 115 N CB 0.716 39.074 38.487 -0.214 0.000 1.554 115 N HN 0.505 nan 8.380 nan 0.000 0.481 116 T N -3.525 111.009 114.554 -0.033 0.000 2.803 116 T HA -0.026 4.323 4.350 -0.001 0.000 0.269 116 T C -1.114 173.605 174.700 0.032 0.000 1.052 116 T CA 1.217 63.332 62.100 0.025 0.000 1.136 116 T CB -1.379 67.527 68.868 0.063 0.000 0.864 116 T HN 0.405 nan 8.240 nan 0.000 0.467 117 P HA -0.002 nan 4.420 nan 0.000 0.227 117 P C 1.779 179.092 177.300 0.021 0.000 1.145 117 P CA 0.775 63.883 63.100 0.013 0.000 0.769 117 P CB -0.803 30.876 31.700 -0.035 0.000 0.769 118 C N -3.139 116.178 119.300 0.029 0.000 2.448 118 C HA 0.040 4.499 4.460 -0.001 0.000 0.280 118 C C 2.360 177.434 174.990 0.140 0.000 1.398 118 C CA -0.331 58.772 59.018 0.141 0.000 1.774 118 C CB -2.172 25.759 27.740 0.319 0.000 1.888 118 C HN 0.135 nan 8.230 nan 0.000 0.519 119 L N 2.848 124.131 121.223 0.100 0.000 2.081 119 L HA -0.060 4.280 4.340 -0.001 0.000 0.212 119 L C 2.313 179.225 176.870 0.071 0.000 1.080 119 L CA 2.550 57.442 54.840 0.086 0.000 0.754 119 L CB -0.367 41.733 42.059 0.069 0.000 0.893 119 L HN 0.476 nan 8.230 nan 0.000 0.433 120 V N -2.873 117.079 119.914 0.064 0.000 3.421 120 V HA 0.537 4.656 4.120 -0.001 0.000 0.316 120 V C 1.323 177.454 176.094 0.061 0.000 1.347 120 V CA 0.119 62.450 62.300 0.053 0.000 1.183 120 V CB -0.906 30.943 31.823 0.044 0.000 1.092 120 V HN 0.578 nan 8.190 nan 0.000 0.433 121 G N 1.032 109.883 108.800 0.085 0.000 2.160 121 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.251 121 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.251 121 G C 0.143 175.104 174.900 0.102 0.000 1.008 121 G CA 0.590 45.751 45.100 0.102 0.000 0.724 121 G HN 0.703 nan 8.290 nan 0.000 0.514 122 E N -0.012 120.237 120.200 0.081 0.000 3.385 122 E HA 0.479 4.829 4.350 -0.001 0.000 0.206 122 E C 1.150 177.748 176.600 -0.002 0.000 0.997 122 E CA 0.390 56.820 56.400 0.051 0.000 1.278 122 E CB -0.100 29.620 29.700 0.034 0.000 1.165 122 E HN 0.628 nan 8.360 nan 0.000 0.452 123 G N -0.285 108.510 108.800 -0.009 0.000 2.537 123 G HA2 0.344 4.303 3.960 -0.001 0.000 0.273 123 G HA3 0.344 4.303 3.960 -0.001 0.000 0.273 123 G C -0.573 174.048 174.900 -0.465 0.000 1.189 123 G CA -0.427 44.490 45.100 -0.305 0.000 0.881 123 G HN 0.168 nan 8.290 nan 0.000 0.535 124 S N -0.359 114.931 115.700 -0.684 0.000 2.552 124 S HA 0.734 5.203 4.470 -0.001 0.000 0.314 124 S C -1.181 173.024 174.600 -0.659 0.000 1.099 124 S CA -0.743 57.185 58.200 -0.453 0.000 1.070 124 S CB 0.206 63.280 63.200 -0.211 0.000 0.998 124 S HN 0.332 nan 8.310 nan 0.000 0.474 125 F N 5.092 125.033 119.950 -0.015 0.000 2.551 125 F HA 0.654 5.180 4.527 -0.001 0.000 0.316 125 F C 0.160 175.941 175.800 -0.031 0.000 1.089 125 F CA -1.143 56.800 58.000 -0.094 0.000 0.915 125 F CB 1.707 40.583 39.000 -0.208 0.000 1.186 125 F HN 0.406 nan 8.300 nan 0.000 0.456 126 I N 1.424 122.043 120.570 0.082 0.000 2.647 126 I HA 0.691 4.861 4.170 -0.001 0.000 0.295 126 I C -1.695 174.423 176.117 0.001 0.000 1.078 126 I CA -1.140 60.183 61.300 0.037 0.000 1.048 126 I CB 1.768 39.722 38.000 -0.076 0.000 1.239 126 I HN 0.790 nan 8.210 nan 0.000 0.421 127 Y N 3.872 124.095 120.300 -0.129 0.000 2.562 127 Y HA 0.791 5.341 4.550 -0.001 0.000 0.345 127 Y C -0.895 174.964 175.900 -0.069 0.000 1.045 127 Y CA -1.114 56.902 58.100 -0.140 0.000 1.028 127 Y CB 1.407 39.808 38.460 -0.099 0.000 1.297 127 Y HN 0.987 nan 8.280 nan 0.000 0.463 128 C N 0.945 120.251 119.300 0.010 0.000 2.898 128 C HA 0.975 5.434 4.460 -0.001 0.000 0.304 128 C C -0.588 174.531 174.990 0.215 0.000 1.237 128 C CA -0.312 58.710 59.018 0.006 0.000 1.529 128 C CB 1.142 28.902 27.740 0.033 0.000 2.021 128 C HN 1.242 nan 8.230 nan 0.000 0.474 129 S N 1.256 117.057 115.700 0.169 0.000 2.599 129 S HA 0.731 5.201 4.470 -0.001 0.000 0.287 129 S C -0.527 174.149 174.600 0.127 0.000 1.105 129 S CA -0.559 57.756 58.200 0.192 0.000 0.899 129 S CB 1.395 64.729 63.200 0.224 0.000 1.100 129 S HN 1.200 nan 8.310 nan 0.000 0.482 130 N N 0.693 119.460 118.700 0.111 0.000 2.381 130 N HA 0.151 4.891 4.740 -0.001 0.000 0.289 130 N C 1.099 176.647 175.510 0.064 0.000 1.288 130 N CA -0.142 52.954 53.050 0.077 0.000 0.960 130 N CB -0.193 38.331 38.487 0.062 0.000 1.116 130 N HN 0.680 nan 8.380 nan 0.000 0.557 131 K N -1.442 118.986 120.400 0.047 0.000 2.217 131 K HA 0.069 4.389 4.320 -0.001 0.000 0.202 131 K C 1.187 177.810 176.600 0.039 0.000 1.051 131 K CA 1.032 57.343 56.287 0.039 0.000 0.952 131 K CB -1.121 31.396 32.500 0.029 0.000 0.736 131 K HN 0.548 nan 8.250 nan 0.000 0.453 132 N N 0.648 119.371 118.700 0.039 0.000 2.494 132 N HA 0.055 4.795 4.740 -0.001 0.000 0.182 132 N C -0.111 175.426 175.510 0.044 0.000 1.076 132 N CA 0.419 53.490 53.050 0.035 0.000 0.908 132 N CB 0.045 38.549 38.487 0.028 0.000 0.967 132 N HN 0.212 nan 8.380 nan 0.000 0.449 133 V N 3.171 123.121 119.914 0.059 0.000 2.385 133 V HA 0.107 4.226 4.120 -0.001 0.000 0.269 133 V C 0.227 176.366 176.094 0.074 0.000 1.043 133 V CA -0.790 61.553 62.300 0.072 0.000 0.906 133 V CB 0.705 32.588 31.823 0.099 0.000 0.995 133 V HN 0.314 nan 8.190 nan 0.000 0.467 134 N N 3.209 121.948 118.700 0.066 0.000 2.566 134 N HA 0.230 4.969 4.740 -0.001 0.000 0.299 134 N C 1.242 176.795 175.510 0.073 0.000 1.277 134 N CA -0.178 52.910 53.050 0.062 0.000 0.965 134 N CB 0.326 38.842 38.487 0.049 0.000 1.142 134 N HN 0.407 nan 8.380 nan 0.000 0.596 135 S N -2.466 113.271 115.700 0.062 0.000 2.447 135 S HA -0.176 4.293 4.470 -0.001 0.000 0.233 135 S C 1.632 176.266 174.600 0.056 0.000 1.006 135 S CA 1.241 59.478 58.200 0.062 0.000 0.957 135 S CB -1.421 61.806 63.200 0.046 0.000 0.773 135 S HN 0.827 nan 8.310 nan 0.000 0.507 136 T N -0.348 114.241 114.554 0.058 0.000 2.942 136 T HA 0.012 4.361 4.350 -0.001 0.000 0.265 136 T C 1.118 175.886 174.700 0.114 0.000 1.062 136 T CA 1.199 63.338 62.100 0.065 0.000 1.139 136 T CB -0.700 68.209 68.868 0.068 0.000 0.883 136 T HN 0.394 nan 8.240 nan 0.000 0.468 137 D N 1.129 121.594 120.400 0.108 0.000 2.183 137 D HA 0.066 4.705 4.640 -0.001 0.000 0.203 137 D C 2.260 178.618 176.300 0.097 0.000 0.969 137 D CA 0.749 54.818 54.000 0.116 0.000 0.842 137 D CB -0.009 40.837 40.800 0.077 0.000 0.957 137 D HN 0.405 nan 8.370 nan 0.000 0.484 138 K N 0.451 120.903 120.400 0.088 0.000 2.097 138 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 138 K C 2.419 179.042 176.600 0.038 0.000 1.050 138 K CA 1.370 57.706 56.287 0.081 0.000 0.938 138 K CB -0.060 32.536 32.500 0.159 0.000 0.718 138 K HN 0.113 nan 8.250 nan 0.000 0.442 139 K N 0.578 120.996 120.400 0.031 0.000 2.057 139 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 139 K C 1.887 178.443 176.600 -0.075 0.000 1.049 139 K CA 1.516 57.783 56.287 -0.033 0.000 0.931 139 K CB -1.089 31.368 32.500 -0.072 0.000 0.714 139 K HN 0.147 nan 8.250 nan 0.000 0.440 140 Y N 0.445 120.709 120.300 -0.059 0.000 2.293 140 Y HA 0.017 4.567 4.550 -0.001 0.000 0.291 140 Y C 2.841 178.655 175.900 -0.145 0.000 1.137 140 Y CA 0.869 58.913 58.100 -0.094 0.000 1.202 140 Y CB -0.433 37.979 38.460 -0.081 0.000 0.990 140 Y HN 0.137 nan 8.280 nan 0.000 0.537 141 V N -0.420 119.507 119.914 0.022 0.000 2.358 141 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 141 V C 1.970 178.020 176.094 -0.074 0.000 1.047 141 V CA 2.686 64.938 62.300 -0.080 0.000 1.035 141 V CB -0.580 31.073 31.823 -0.283 0.000 0.658 141 V HN 0.274 nan 8.190 nan 0.000 0.452 142 N N 0.467 119.115 118.700 -0.087 0.000 2.188 142 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 142 N C 1.646 177.124 175.510 -0.054 0.000 1.018 142 N CA 1.532 54.559 53.050 -0.038 0.000 0.858 142 N CB -0.242 38.246 38.487 0.002 0.000 0.989 142 N HN 0.679 nan 8.380 nan 0.000 0.426 143 D N 0.100 120.448 120.400 -0.086 0.000 2.149 143 D HA 0.031 4.670 4.640 -0.001 0.000 0.201 143 D C 1.978 178.190 176.300 -0.146 0.000 0.972 143 D CA 0.427 54.365 54.000 -0.103 0.000 0.835 143 D CB -0.126 40.596 40.800 -0.130 0.000 0.966 143 D HN 0.264 nan 8.370 nan 0.000 0.476 144 I N -0.138 120.287 120.570 -0.241 0.000 2.286 144 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 144 I C 1.616 177.371 176.117 -0.603 0.000 1.115 144 I CA 0.995 62.020 61.300 -0.459 0.000 1.392 144 I CB -0.057 37.514 38.000 -0.714 0.000 1.065 144 I HN -0.089 nan 8.210 nan 0.000 0.418 145 F N -0.287 119.463 119.950 -0.333 0.000 2.582 145 F HA 0.072 4.599 4.527 -0.001 0.000 0.290 145 F C 2.061 177.650 175.800 -0.352 0.000 1.115 145 F CA 0.298 57.909 58.000 -0.649 0.000 1.445 145 F CB -0.544 37.766 39.000 -1.150 0.000 1.126 145 F HN -0.005 nan 8.300 nan 0.000 0.574 146 N N 0.047 118.729 118.700 -0.030 0.000 2.512 146 N HA -0.099 4.640 4.740 -0.001 0.000 0.183 146 N C 1.962 177.493 175.510 0.034 0.000 1.073 146 N CA 1.168 54.238 53.050 0.033 0.000 0.911 146 N CB -0.263 38.230 38.487 0.009 0.000 0.964 146 N HN 0.283 nan 8.380 nan 0.000 0.447 147 S N -0.429 115.268 115.700 -0.005 0.000 2.436 147 S HA -0.064 4.406 4.470 -0.001 0.000 0.228 147 S C 1.818 176.452 174.600 0.057 0.000 1.014 147 S CA 0.649 58.854 58.200 0.007 0.000 0.950 147 S CB -0.450 62.731 63.200 -0.031 0.000 0.784 147 S HN 0.447 nan 8.310 nan 0.000 0.504 148 C N -0.626 118.741 119.300 0.112 0.000 2.969 148 C HA 0.868 5.327 4.460 -0.001 0.000 0.260 148 C C 0.987 176.187 174.990 0.350 0.000 1.618 148 C CA -0.482 58.655 59.018 0.198 0.000 1.774 148 C CB -0.580 27.285 27.740 0.209 0.000 3.063 148 C HN 0.804 nan 8.230 nan 0.000 0.506 149 G N 0.865 109.866 108.800 0.334 0.000 2.398 149 G HA2 0.356 4.316 3.960 -0.001 0.000 0.251 149 G HA3 0.356 4.316 3.960 -0.001 0.000 0.251 149 G C -1.935 173.151 174.900 0.310 0.000 1.277 149 G CA -0.522 44.801 45.100 0.372 0.000 0.927 149 G HN 0.337 nan 8.290 nan 0.000 0.477 150 I N 0.923 121.685 120.570 0.321 0.000 2.466 150 I HA 0.604 4.773 4.170 -0.001 0.000 0.289 150 I C -0.658 175.613 176.117 0.258 0.000 1.026 150 I CA -0.695 60.714 61.300 0.180 0.000 1.078 150 I CB 2.075 40.118 38.000 0.073 0.000 1.249 150 I HN 0.554 nan 8.210 nan 0.000 0.429 151 I N 5.481 126.107 120.570 0.094 0.000 2.530 151 I HA 0.460 4.629 4.170 -0.001 0.000 0.297 151 I C -1.004 175.029 176.117 -0.140 0.000 1.011 151 I CA -0.277 61.095 61.300 0.121 0.000 1.107 151 I CB 1.211 39.292 38.000 0.135 0.000 1.285 151 I HN 0.539 nan 8.210 nan 0.000 0.436 152 H N 5.428 124.606 119.070 0.180 0.000 2.600 152 H HA 0.287 4.842 4.556 -0.001 0.000 0.357 152 H C -1.240 174.064 175.328 -0.040 0.000 1.106 152 H CA -0.676 55.417 56.048 0.077 0.000 1.193 152 H CB 2.092 31.860 29.762 0.010 0.000 1.594 152 H HN 0.567 nan 8.280 nan 0.000 0.526 153 E N 4.027 124.174 120.200 -0.088 0.000 2.194 153 E HA 0.367 4.716 4.350 -0.001 0.000 0.284 153 E C -0.468 175.966 176.600 -0.277 0.000 1.035 153 E CA -0.466 55.600 56.400 -0.557 0.000 0.836 153 E CB 0.422 29.775 29.700 -0.577 0.000 1.070 153 E HN 0.532 nan 8.360 nan 0.000 0.401 154 I N 0.229 120.624 120.570 -0.293 0.000 3.206 154 I HA 0.523 4.693 4.170 -0.001 0.000 0.313 154 I C -0.608 175.420 176.117 -0.148 0.000 1.103 154 I CA -1.435 59.764 61.300 -0.170 0.000 0.985 154 I CB 1.618 39.536 38.000 -0.137 0.000 1.240 154 I HN 0.202 nan 8.210 nan 0.000 0.464 155 K N 1.313 121.657 120.400 -0.093 0.000 2.355 155 K HA 0.052 4.372 4.320 -0.001 0.000 0.270 155 K C 0.719 177.297 176.600 -0.037 0.000 1.003 155 K CA -0.004 56.251 56.287 -0.054 0.000 0.957 155 K CB 0.879 33.359 32.500 -0.034 0.000 0.939 155 K HN 0.683 nan 8.250 nan 0.000 0.482 156 E N 2.688 122.896 120.200 0.014 0.000 2.110 156 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 156 E C 1.366 178.020 176.600 0.091 0.000 0.988 156 E CA 1.487 57.938 56.400 0.086 0.000 0.804 156 E CB 0.201 29.982 29.700 0.135 0.000 0.745 156 E HN 0.517 nan 8.360 nan 0.000 0.458 157 K N 0.244 120.675 120.400 0.052 0.000 2.209 157 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 157 K C 0.415 177.026 176.600 0.019 0.000 1.048 157 K CA 0.965 57.279 56.287 0.044 0.000 0.940 157 K CB 0.013 32.528 32.500 0.025 0.000 0.729 157 K HN -0.027 nan 8.250 nan 0.000 0.451 161 I N 2.505 123.063 120.570 -0.019 0.000 2.353 161 I HA 0.058 4.228 4.170 -0.001 0.000 0.248 161 I C 2.230 178.319 176.117 -0.047 0.000 1.119 161 I CA 1.807 63.090 61.300 -0.028 0.000 1.417 161 I CB -0.173 37.807 38.000 -0.033 0.000 1.078 161 I HN 0.043 nan 8.210 nan 0.000 0.421 162 A N -0.505 122.269 122.820 -0.076 0.000 1.902 162 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 162 A C 2.323 179.848 177.584 -0.097 0.000 1.181 162 A CA 2.390 54.369 52.037 -0.097 0.000 0.623 162 A CB -1.441 17.480 19.000 -0.130 0.000 0.818 162 A HN 0.464 nan 8.150 nan 0.000 0.443 163 T N 0.435 114.926 114.554 -0.104 0.000 2.720 163 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 163 T C 2.203 176.878 174.700 -0.041 0.000 1.037 163 T CA 1.682 63.733 62.100 -0.082 0.000 1.144 163 T CB -0.482 68.357 68.868 -0.048 0.000 0.864 163 T HN 0.614 nan 8.240 nan 0.000 0.444 164 A N 0.653 123.470 122.820 -0.006 0.000 1.940 164 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 164 A C 2.237 179.878 177.584 0.096 0.000 1.176 164 A CA 1.286 53.355 52.037 0.052 0.000 0.631 164 A CB -0.611 18.419 19.000 0.049 0.000 0.814 164 A HN 0.551 nan 8.150 nan 0.000 0.446 165 I N -2.056 118.530 120.570 0.027 0.000 2.385 165 I HA -0.071 4.098 4.170 -0.001 0.000 0.244 165 I C 2.750 178.841 176.117 -0.044 0.000 1.089 165 I CA 1.257 62.573 61.300 0.026 0.000 1.410 165 I CB -0.201 37.787 38.000 -0.021 0.000 1.117 165 I HN 0.361 nan 8.210 nan 0.000 0.429 166 S N 0.475 116.126 115.700 -0.083 0.000 2.371 166 S HA 0.002 4.472 4.470 -0.001 0.000 0.221 166 S C 2.014 176.519 174.600 -0.158 0.000 1.036 166 S CA 1.256 59.383 58.200 -0.121 0.000 0.965 166 S CB -0.444 62.686 63.200 -0.118 0.000 0.845 166 S HN 0.467 nan 8.310 nan 0.000 0.475 167 G N 0.071 108.786 108.800 -0.141 0.000 2.394 167 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.214 167 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.214 167 G C 1.574 176.369 174.900 -0.175 0.000 1.176 167 G CA 1.105 46.122 45.100 -0.138 0.000 0.786 167 G HN 0.625 nan 8.290 nan 0.000 0.533 168 C N 0.948 120.119 119.300 -0.215 0.000 2.495 168 C HA 0.256 4.715 4.460 -0.001 0.000 0.275 168 C C 3.133 177.677 174.990 -0.744 0.000 1.392 168 C CA -0.161 58.618 59.018 -0.399 0.000 1.766 168 C CB -0.801 26.739 27.740 -0.332 0.000 1.933 168 C HN 0.488 nan 8.230 nan 0.000 0.519 169 G N 2.650 111.148 108.800 -0.503 0.000 2.556 169 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 169 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 169 G C -0.458 174.189 174.900 -0.420 0.000 1.156 169 G CA 1.356 46.221 45.100 -0.391 0.000 0.766 169 G HN 0.404 nan 8.290 nan 0.000 0.583 170 P HA -0.040 nan 4.420 nan 0.000 0.216 170 P C 2.153 179.036 177.300 -0.695 0.000 1.150 170 P CA 1.881 64.620 63.100 -0.603 0.000 0.837 170 P CB -0.184 31.209 31.700 -0.511 0.000 0.786 171 A N -1.342 121.234 122.820 -0.407 0.000 1.933 171 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 171 A C 2.076 179.640 177.584 -0.035 0.000 1.175 171 A CA 1.377 53.333 52.037 -0.134 0.000 0.628 171 A CB -1.864 17.041 19.000 -0.158 0.000 0.814 171 A HN 0.234 nan 8.150 nan 0.000 0.444 172 Y N -0.493 119.775 120.300 -0.054 0.000 2.200 172 Y HA -0.164 4.386 4.550 -0.001 0.000 0.290 172 Y C 2.516 178.423 175.900 0.012 0.000 1.137 172 Y CA 0.732 58.812 58.100 -0.035 0.000 1.163 172 Y CB -0.385 38.018 38.460 -0.096 0.000 0.988 172 Y HN 0.120 nan 8.280 nan 0.000 0.518 173 V N -0.909 119.041 119.914 0.061 0.000 2.358 173 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 173 V C 1.845 178.038 176.094 0.165 0.000 1.047 173 V CA 1.586 63.933 62.300 0.078 0.000 1.035 173 V CB -0.923 30.844 31.823 -0.093 0.000 0.658 173 V HN 0.335 nan 8.190 nan 0.000 0.452 174 Y N -0.282 120.087 120.300 0.115 0.000 2.165 174 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 174 Y C 2.237 178.199 175.900 0.103 0.000 1.155 174 Y CA 1.165 59.314 58.100 0.083 0.000 1.164 174 Y CB -0.950 37.532 38.460 0.037 0.000 0.978 174 Y HN 0.196 nan 8.280 nan 0.000 0.513 175 L N -1.084 120.314 121.223 0.290 0.000 2.093 175 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 175 L C 2.174 179.195 176.870 0.252 0.000 1.085 175 L CA 1.369 56.346 54.840 0.228 0.000 0.755 175 L CB -1.052 41.133 42.059 0.211 0.000 0.904 175 L HN 0.152 nan 8.230 nan 0.000 0.435 176 F N 0.123 120.152 119.950 0.131 0.000 2.102 176 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 176 F C 2.227 178.089 175.800 0.103 0.000 1.105 176 F CA 1.801 59.877 58.000 0.127 0.000 1.239 176 F CB -0.376 38.704 39.000 0.134 0.000 0.991 176 F HN 0.067 nan 8.300 nan 0.000 0.474 177 I N 0.167 120.784 120.570 0.078 0.000 2.179 177 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 177 I C 2.538 178.635 176.117 -0.032 0.000 1.088 177 I CA 1.887 63.174 61.300 -0.022 0.000 1.357 177 I CB -0.671 37.394 38.000 0.108 0.000 1.051 177 I HN 0.241 nan 8.210 nan 0.000 0.409 178 E N 0.843 121.068 120.200 0.040 0.000 2.085 178 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 178 E C 2.212 178.810 176.600 -0.004 0.000 0.994 178 E CA 1.816 58.231 56.400 0.027 0.000 0.801 178 E CB 0.098 29.835 29.700 0.062 0.000 0.743 178 E HN 0.422 nan 8.360 nan 0.000 0.453 179 S N 0.607 116.303 115.700 -0.006 0.000 2.387 179 S HA -0.072 4.398 4.470 -0.001 0.000 0.226 179 S C 1.988 176.539 174.600 -0.082 0.000 1.026 179 S CA 0.686 58.876 58.200 -0.016 0.000 0.972 179 S CB -0.154 63.069 63.200 0.039 0.000 0.814 179 S HN 0.252 nan 8.310 nan 0.000 0.477 180 L N 0.902 122.016 121.223 -0.181 0.000 2.093 180 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 180 L C 2.146 178.946 176.870 -0.118 0.000 1.085 180 L CA 1.046 55.762 54.840 -0.207 0.000 0.755 180 L CB -0.499 41.351 42.059 -0.349 0.000 0.904 180 L HN 0.290 nan 8.230 nan 0.000 0.435 181 I N -0.417 120.101 120.570 -0.088 0.000 2.202 181 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 181 I C 2.038 178.132 176.117 -0.039 0.000 1.091 181 I CA 1.124 62.392 61.300 -0.053 0.000 1.368 181 I CB -0.362 37.616 38.000 -0.036 0.000 1.058 181 I HN 0.212 nan 8.210 nan 0.000 0.410 182 D N 1.041 121.422 120.400 -0.032 0.000 2.149 182 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 182 D C 2.200 178.487 176.300 -0.022 0.000 0.990 182 D CA 1.547 55.535 54.000 -0.020 0.000 0.839 182 D CB -0.118 40.677 40.800 -0.009 0.000 0.948 182 D HN 0.371 nan 8.370 nan 0.000 0.460 183 A N 0.251 123.051 122.820 -0.033 0.000 1.968 183 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 183 A C 2.327 179.893 177.584 -0.030 0.000 1.169 183 A CA 1.765 53.783 52.037 -0.031 0.000 0.638 183 A CB -0.777 18.197 19.000 -0.044 0.000 0.812 183 A HN 0.298 nan 8.150 nan 0.000 0.446 184 G N -0.460 108.319 108.800 -0.035 0.000 2.394 184 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.215 184 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.215 184 G C 1.493 176.380 174.900 -0.021 0.000 1.165 184 G CA 1.156 46.239 45.100 -0.030 0.000 0.784 184 G HN 0.276 nan 8.290 nan 0.000 0.535 185 V N 1.029 120.931 119.914 -0.020 0.000 2.295 185 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 185 V C 2.665 178.752 176.094 -0.012 0.000 1.049 185 V CA 2.292 64.583 62.300 -0.015 0.000 1.024 185 V CB -0.472 31.343 31.823 -0.014 0.000 0.648 185 V HN 0.429 nan 8.190 nan 0.000 0.447 186 K N 0.423 120.816 120.400 -0.011 0.000 2.152 186 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 186 K C 1.189 177.785 176.600 -0.008 0.000 1.048 186 K CA 2.088 58.370 56.287 -0.008 0.000 0.933 186 K CB -0.173 32.322 32.500 -0.007 0.000 0.721 186 K HN 0.575 nan 8.250 nan 0.000 0.447 187 N N -1.283 117.411 118.700 -0.010 0.000 2.279 187 N HA 0.149 4.888 4.740 -0.001 0.000 0.226 187 N C 0.152 175.657 175.510 -0.009 0.000 1.126 187 N CA 0.310 53.355 53.050 -0.009 0.000 0.846 187 N CB 1.514 39.995 38.487 -0.010 0.000 1.050 187 N HN 0.384 nan 8.380 nan 0.000 0.502 188 G N -0.141 108.654 108.800 -0.009 0.000 2.352 188 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.204 188 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.204 188 G C 0.000 174.894 174.900 -0.009 0.000 1.004 188 G CA -0.622 44.473 45.100 -0.008 0.000 0.648 188 G HN 0.132 nan 8.290 nan 0.000 0.491 189 L N 2.606 123.822 121.223 -0.012 0.000 2.452 189 L HA 0.489 4.829 4.340 -0.001 0.000 0.267 189 L C 1.574 178.437 176.870 -0.012 0.000 1.188 189 L CA 0.147 54.980 54.840 -0.012 0.000 0.821 189 L CB 1.074 43.123 42.059 -0.016 0.000 1.102 189 L HN 0.516 nan 8.230 nan 0.000 0.470 190 S N 1.678 117.371 115.700 -0.011 0.000 2.585 190 S HA 0.117 4.587 4.470 -0.001 0.000 0.273 190 S C 0.934 175.526 174.600 -0.013 0.000 1.339 190 S CA -0.535 57.659 58.200 -0.011 0.000 1.028 190 S CB 1.239 64.433 63.200 -0.010 0.000 0.906 190 S HN 0.706 nan 8.310 nan 0.000 0.528 191 R N 0.813 121.306 120.500 -0.013 0.000 2.096 191 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 191 R C 2.273 178.564 176.300 -0.015 0.000 1.127 191 R CA 1.786 57.877 56.100 -0.015 0.000 0.968 191 R CB -0.367 29.924 30.300 -0.014 0.000 0.861 191 R HN 0.935 nan 8.270 nan 0.000 0.440 192 E N 0.076 120.268 120.200 -0.013 0.000 2.051 192 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 192 E C 1.917 178.510 176.600 -0.011 0.000 0.991 192 E CA 1.272 57.665 56.400 -0.012 0.000 0.799 192 E CB -0.061 29.633 29.700 -0.010 0.000 0.748 192 E HN 0.291 nan 8.360 nan 0.000 0.449 193 L N 0.793 122.009 121.223 -0.011 0.000 2.056 193 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 193 L C 2.258 179.119 176.870 -0.015 0.000 1.078 193 L CA 1.731 56.565 54.840 -0.011 0.000 0.749 193 L CB -0.487 41.566 42.059 -0.011 0.000 0.901 193 L HN -0.015 nan 8.230 nan 0.000 0.433 194 S N -0.332 115.358 115.700 -0.018 0.000 2.370 194 S HA -0.262 4.208 4.470 -0.001 0.000 0.226 194 S C 1.970 176.555 174.600 -0.026 0.000 1.033 194 S CA 1.753 59.938 58.200 -0.025 0.000 1.011 194 S CB -0.366 62.817 63.200 -0.027 0.000 0.852 194 S HN 0.472 nan 8.310 nan 0.000 0.457 195 K N 1.282 121.670 120.400 -0.020 0.000 2.026 195 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 195 K C 1.793 178.388 176.600 -0.009 0.000 1.048 195 K CA 1.415 57.693 56.287 -0.015 0.000 0.929 195 K CB -0.155 32.338 32.500 -0.010 0.000 0.713 195 K HN 0.181 nan 8.250 nan 0.000 0.439 196 N N 1.027 119.722 118.700 -0.008 0.000 2.104 196 N HA -0.180 4.560 4.740 -0.001 0.000 0.190 196 N C 1.897 177.404 175.510 -0.004 0.000 1.024 196 N CA 1.235 54.283 53.050 -0.004 0.000 0.853 196 N CB -0.310 38.175 38.487 -0.004 0.000 1.008 196 N HN 0.207 nan 8.380 nan 0.000 0.424 197 L N 0.257 121.474 121.223 -0.010 0.000 2.093 197 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 197 L C 2.255 179.115 176.870 -0.016 0.000 1.085 197 L CA 0.557 55.390 54.840 -0.012 0.000 0.755 197 L CB -0.315 41.734 42.059 -0.017 0.000 0.904 197 L HN -0.037 nan 8.230 nan 0.000 0.435 198 V N 0.099 119.998 119.914 -0.026 0.000 2.307 198 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 198 V C 2.348 178.437 176.094 -0.007 0.000 1.045 198 V CA 1.628 63.906 62.300 -0.038 0.000 1.024 198 V CB -0.330 31.453 31.823 -0.067 0.000 0.651 198 V HN 0.332 nan 8.190 nan 0.000 0.449 199 L N -0.380 120.847 121.223 0.006 0.000 2.093 199 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 199 L C 2.596 179.483 176.870 0.028 0.000 1.085 199 L CA 1.553 56.409 54.840 0.027 0.000 0.755 199 L CB -0.557 41.519 42.059 0.028 0.000 0.904 199 L HN 0.359 nan 8.230 nan 0.000 0.435 200 Q N -0.107 119.704 119.800 0.018 0.000 2.123 200 Q HA -0.129 4.210 4.340 -0.001 0.000 0.199 200 Q C 2.047 178.060 176.000 0.022 0.000 0.966 200 Q CA 2.028 57.842 55.803 0.018 0.000 0.845 200 Q CB -0.240 28.505 28.738 0.011 0.000 0.907 200 Q HN 0.333 nan 8.270 nan 0.000 0.439 201 T N 0.638 115.203 114.554 0.019 0.000 2.777 201 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 201 T C 1.723 176.451 174.700 0.046 0.000 1.040 201 T CA 1.466 63.581 62.100 0.024 0.000 1.141 201 T CB -0.198 68.677 68.868 0.012 0.000 0.868 201 T HN 0.264 nan 8.240 nan 0.000 0.444 202 I N 0.751 121.356 120.570 0.059 0.000 2.202 202 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 202 I C 2.645 178.802 176.117 0.067 0.000 1.091 202 I CA 1.184 62.538 61.300 0.091 0.000 1.368 202 I CB -0.334 37.738 38.000 0.121 0.000 1.058 202 I HN 0.167 nan 8.210 nan 0.000 0.410 203 K N 1.229 121.660 120.400 0.051 0.000 2.044 203 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 203 K C 2.121 178.742 176.600 0.035 0.000 1.049 203 K CA 1.838 58.149 56.287 0.040 0.000 0.927 203 K CB -0.419 32.101 32.500 0.033 0.000 0.713 203 K HN 0.399 nan 8.250 nan 0.000 0.443 204 G N -0.195 108.625 108.800 0.033 0.000 2.422 204 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 204 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 204 G C 1.458 176.376 174.900 0.031 0.000 1.146 204 G CA 0.959 46.075 45.100 0.028 0.000 0.769 204 G HN 0.321 nan 8.290 nan 0.000 0.547 205 S N 0.046 115.770 115.700 0.040 0.000 2.368 205 S HA -0.078 4.392 4.470 -0.001 0.000 0.224 205 S C 2.488 177.110 174.600 0.037 0.000 1.029 205 S CA 1.022 59.247 58.200 0.042 0.000 0.988 205 S CB -0.240 62.995 63.200 0.059 0.000 0.838 205 S HN 0.168 nan 8.310 nan 0.000 0.462 206 V N 1.487 121.424 119.914 0.039 0.000 2.343 206 V HA -0.106 4.014 4.120 -0.001 0.000 0.247 206 V C 1.473 177.582 176.094 0.025 0.000 1.051 206 V CA 1.313 63.632 62.300 0.031 0.000 1.036 206 V CB -0.541 31.301 31.823 0.031 0.000 0.654 206 V HN 0.361 nan 8.190 nan 0.000 0.451 210 K N 1.295 121.704 120.400 0.014 0.000 2.365 210 K HA 0.052 4.371 4.320 -0.001 0.000 0.199 210 K C 1.655 178.264 176.600 0.015 0.000 1.045 210 K CA 1.399 57.695 56.287 0.015 0.000 0.962 210 K CB 0.015 32.527 32.500 0.019 0.000 0.759 210 K HN 0.404 nan 8.250 nan 0.000 0.469 211 K N 0.938 121.346 120.400 0.015 0.000 2.242 211 K HA 0.082 4.402 4.320 -0.001 0.000 0.200 211 K C 0.729 177.337 176.600 0.012 0.000 1.050 211 K CA 0.062 56.357 56.287 0.014 0.000 0.981 211 K CB 0.441 32.949 32.500 0.014 0.000 0.795 211 K HN 0.053 nan 8.250 nan 0.000 0.477 212 S N 1.843 117.550 115.700 0.011 0.000 2.580 212 S HA -0.023 4.447 4.470 -0.001 0.000 0.274 212 S C 0.728 175.333 174.600 0.009 0.000 1.329 212 S CA -0.557 57.649 58.200 0.010 0.000 1.036 212 S CB 0.768 63.974 63.200 0.010 0.000 0.919 212 S HN 0.281 nan 8.310 nan 0.000 0.515 213 D N 2.753 123.158 120.400 0.008 0.000 2.323 213 D HA -0.052 4.588 4.640 -0.001 0.000 0.209 213 D C 0.128 176.431 176.300 0.006 0.000 0.973 213 D CA 0.436 54.440 54.000 0.007 0.000 0.874 213 D CB -0.120 40.684 40.800 0.006 0.000 0.930 213 D HN 0.589 nan 8.370 nan 0.000 0.521 214 Q N 1.952 121.756 119.800 0.007 0.000 2.327 214 Q HA 0.287 4.626 4.340 -0.001 0.000 0.254 214 Q C -2.119 173.885 176.000 0.006 0.000 0.952 214 Q CA -1.723 54.084 55.803 0.006 0.000 0.884 214 Q CB 0.863 29.605 28.738 0.007 0.000 1.224 214 Q HN 0.172 nan 8.270 nan 0.000 0.422 215 P HA -0.090 nan 4.420 nan 0.000 0.272 215 P C 0.616 177.920 177.300 0.007 0.000 1.230 215 P CA -0.088 63.015 63.100 0.005 0.000 0.788 215 P CB 0.837 32.539 31.700 0.004 0.000 0.949 216 V N 1.803 121.721 119.914 0.007 0.000 2.453 216 V HA -0.305 3.815 4.120 -0.001 0.000 0.252 216 V C 2.260 178.362 176.094 0.014 0.000 1.068 216 V CA 2.260 64.566 62.300 0.010 0.000 1.070 216 V CB -0.962 30.866 31.823 0.008 0.000 0.664 216 V HN 0.484 nan 8.190 nan 0.000 0.461 217 Q N -0.538 119.270 119.800 0.013 0.000 2.167 217 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 217 Q C 2.232 178.241 176.000 0.015 0.000 0.970 217 Q CA 1.930 57.743 55.803 0.016 0.000 0.855 217 Q CB -0.317 28.430 28.738 0.014 0.000 0.911 217 Q HN 0.736 nan 8.270 nan 0.000 0.438 218 Q N 0.160 119.967 119.800 0.012 0.000 2.172 218 Q HA -0.078 4.261 4.340 -0.001 0.000 0.200 218 Q C 1.795 177.803 176.000 0.012 0.000 0.964 218 Q CA 0.741 56.550 55.803 0.011 0.000 0.855 218 Q CB 0.089 28.833 28.738 0.009 0.000 0.918 218 Q HN 0.407 nan 8.270 nan 0.000 0.444 219 L N 0.510 121.741 121.223 0.013 0.000 2.141 219 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 219 L C 2.566 179.446 176.870 0.017 0.000 1.094 219 L CA 1.123 55.972 54.840 0.015 0.000 0.763 219 L CB -0.349 41.720 42.059 0.016 0.000 0.908 219 L HN 0.149 nan 8.230 nan 0.000 0.437 220 K N 0.087 120.498 120.400 0.019 0.000 2.097 220 K HA -0.181 4.139 4.320 -0.001 0.000 0.205 220 K C 1.485 178.096 176.600 0.018 0.000 1.050 220 K CA 1.503 57.803 56.287 0.021 0.000 0.938 220 K CB 0.072 32.587 32.500 0.026 0.000 0.718 220 K HN 0.220 nan 8.250 nan 0.000 0.442 221 D N 0.809 121.219 120.400 0.017 0.000 2.178 221 D HA -0.110 4.530 4.640 -0.001 0.000 0.202 221 D C 1.485 177.792 176.300 0.011 0.000 0.974 221 D CA 0.731 54.740 54.000 0.014 0.000 0.841 221 D CB -0.255 40.552 40.800 0.013 0.000 0.953 221 D HN 0.231 nan 8.370 nan 0.000 0.478 222 N N 0.694 119.401 118.700 0.011 0.000 2.289 222 N HA -0.099 4.641 4.740 -0.001 0.000 0.184 222 N C 1.835 177.350 175.510 0.008 0.000 1.016 222 N CA 0.215 53.271 53.050 0.009 0.000 0.872 222 N CB 0.023 38.516 38.487 0.009 0.000 0.973 222 N HN 0.338 nan 8.380 nan 0.000 0.433 223 I N 0.455 121.031 120.570 0.010 0.000 3.419 223 I HA -0.000 4.169 4.170 -0.001 0.000 0.286 223 I C -0.403 175.718 176.117 0.007 0.000 1.268 223 I CA 0.304 61.609 61.300 0.009 0.000 1.414 223 I CB 0.380 38.387 38.000 0.011 0.000 1.074 223 I HN -0.279 nan 8.210 nan 0.000 0.457 224 V N 2.914 122.832 119.914 0.007 0.000 2.313 224 V HA 0.172 4.292 4.120 -0.001 0.000 0.252 224 V C 0.394 176.489 176.094 0.001 0.000 1.112 224 V CA -0.278 62.025 62.300 0.005 0.000 0.984 224 V CB -0.076 31.752 31.823 0.009 0.000 1.157 224 V HN 0.239 nan 8.190 nan 0.000 0.493 225 S N 7.123 122.822 115.700 -0.001 0.000 2.510 225 S HA 0.275 4.744 4.470 -0.001 0.000 0.279 225 S C -2.145 172.451 174.600 -0.008 0.000 1.284 225 S CA -0.747 57.451 58.200 -0.004 0.000 1.059 225 S CB 0.496 63.694 63.200 -0.004 0.000 0.901 225 S HN 0.536 nan 8.310 nan 0.000 0.491 226 P HA 0.116 nan 4.420 nan 0.000 0.258 226 P C 0.904 178.194 177.300 -0.018 0.000 1.172 226 P CA 0.982 64.074 63.100 -0.014 0.000 0.762 226 P CB -0.046 31.648 31.700 -0.012 0.000 0.764 227 G N 2.281 111.065 108.800 -0.026 0.000 2.160 227 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.251 227 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.251 227 G C 0.568 175.452 174.900 -0.026 0.000 1.008 227 G CA -0.124 44.958 45.100 -0.031 0.000 0.724 227 G HN 0.877 nan 8.290 nan 0.000 0.514 228 G N -1.192 107.595 108.800 -0.022 0.000 2.671 228 G HA2 0.675 4.635 3.960 -0.001 0.000 0.275 228 G HA3 0.675 4.635 3.960 -0.001 0.000 0.275 228 G C 1.158 176.050 174.900 -0.014 0.000 1.368 228 G CA -0.325 44.766 45.100 -0.015 0.000 1.044 228 G HN 0.298 nan 8.290 nan 0.000 0.543 229 I N -0.531 120.034 120.570 -0.008 0.000 2.277 229 I HA -0.088 4.081 4.170 -0.001 0.000 0.243 229 I C 2.944 179.061 176.117 0.000 0.000 1.094 229 I CA 1.239 62.537 61.300 -0.005 0.000 1.393 229 I CB -0.340 37.657 38.000 -0.005 0.000 1.078 229 I HN 0.399 nan 8.210 nan 0.000 0.417 230 T N 1.076 115.630 114.554 0.000 0.000 2.720 230 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 230 T C 2.122 176.830 174.700 0.013 0.000 1.037 230 T CA 1.452 63.554 62.100 0.004 0.000 1.144 230 T CB -0.381 68.489 68.868 0.003 0.000 0.864 230 T HN 0.464 nan 8.240 nan 0.000 0.444 231 A N 1.033 123.859 122.820 0.010 0.000 1.917 231 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 231 A C 2.581 180.190 177.584 0.042 0.000 1.182 231 A CA 1.642 53.688 52.037 0.015 0.000 0.633 231 A CB -1.079 17.912 19.000 -0.014 0.000 0.819 231 A HN 0.384 nan 8.150 nan 0.000 0.448 232 V N -0.327 119.605 119.914 0.030 0.000 2.427 232 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 232 V C 2.778 178.935 176.094 0.105 0.000 1.051 232 V CA 1.828 64.170 62.300 0.070 0.000 1.048 232 V CB -1.359 30.484 31.823 0.033 0.000 0.666 232 V HN 0.624 nan 8.190 nan 0.000 0.456 233 G N -0.299 108.532 108.800 0.051 0.000 2.402 233 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 233 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 233 G C 1.593 176.503 174.900 0.017 0.000 1.162 233 G CA 0.765 45.878 45.100 0.022 0.000 0.777 233 G HN 0.451 nan 8.290 nan 0.000 0.539 234 L N -1.058 120.186 121.223 0.036 0.000 2.093 234 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 234 L C 2.571 179.491 176.870 0.084 0.000 1.085 234 L CA 0.954 55.815 54.840 0.034 0.000 0.755 234 L CB -0.421 41.664 42.059 0.043 0.000 0.904 234 L HN 0.278 nan 8.230 nan 0.000 0.435 235 Y N 0.069 120.365 120.300 -0.008 0.000 2.207 235 Y HA -0.312 4.237 4.550 -0.001 0.000 0.287 235 Y C 2.934 178.837 175.900 0.006 0.000 1.156 235 Y CA 1.676 59.778 58.100 0.002 0.000 1.182 235 Y CB -0.252 38.209 38.460 0.000 0.000 0.979 235 Y HN 0.101 nan 8.280 nan 0.000 0.521 236 S N -0.408 115.302 115.700 0.016 0.000 2.383 236 S HA -0.144 4.326 4.470 -0.001 0.000 0.227 236 S C 2.036 176.597 174.600 -0.064 0.000 1.026 236 S CA 1.393 59.558 58.200 -0.057 0.000 0.981 236 S CB -0.506 62.698 63.200 0.007 0.000 0.818 236 S HN 0.540 nan 8.310 nan 0.000 0.472 237 L N 1.025 122.221 121.223 -0.045 0.000 2.093 237 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 237 L C 2.779 179.678 176.870 0.048 0.000 1.085 237 L CA 1.066 55.895 54.840 -0.018 0.000 0.755 237 L CB -0.463 41.516 42.059 -0.135 0.000 0.904 237 L HN 0.278 nan 8.230 nan 0.000 0.435 238 E N 0.225 120.421 120.200 -0.007 0.000 2.106 238 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 238 E C 1.987 178.540 176.600 -0.079 0.000 0.984 238 E CA 0.889 57.279 56.400 -0.017 0.000 0.806 238 E CB -0.092 29.592 29.700 -0.027 0.000 0.750 238 E HN 0.394 nan 8.360 nan 0.000 0.458 239 K N 0.875 121.166 120.400 -0.182 0.000 2.009 239 K HA -0.110 4.210 4.320 -0.001 0.000 0.210 239 K C 1.300 177.857 176.600 -0.072 0.000 1.049 239 K CA 1.303 57.476 56.287 -0.190 0.000 0.929 239 K CB 0.058 32.398 32.500 -0.267 0.000 0.714 239 K HN -0.030 nan 8.250 nan 0.000 0.440 240 N N 0.805 119.493 118.700 -0.021 0.000 2.370 240 N HA 0.007 4.747 4.740 -0.001 0.000 0.198 240 N C -0.721 174.840 175.510 0.085 0.000 1.156 240 N CA 0.393 53.464 53.050 0.034 0.000 0.839 240 N CB 0.654 39.172 38.487 0.052 0.000 0.989 240 N HN 0.074 nan 8.380 nan 0.000 0.468 241 S N 0.378 116.128 115.700 0.083 0.000 3.711 241 S HA -0.206 4.264 4.470 -0.001 0.000 0.374 241 S C 0.803 175.504 174.600 0.168 0.000 0.969 241 S CA 0.080 58.354 58.200 0.124 0.000 1.198 241 S CB -2.017 61.258 63.200 0.125 0.000 0.903 241 S HN 0.535 nan 8.310 nan 0.000 0.493 242 F N 1.742 121.708 119.950 0.028 0.000 2.126 242 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 242 F C 2.117 177.907 175.800 -0.016 0.000 1.096 242 F CA 2.307 60.313 58.000 0.009 0.000 1.255 242 F CB -0.197 38.812 39.000 0.014 0.000 0.997 242 F HN 0.397 nan 8.300 nan 0.000 0.479 243 K N -1.017 119.385 120.400 0.004 0.000 2.026 243 K HA -0.272 4.048 4.320 -0.001 0.000 0.208 243 K C 2.292 178.814 176.600 -0.131 0.000 1.048 243 K CA 1.755 57.977 56.287 -0.107 0.000 0.929 243 K CB -0.785 31.741 32.500 0.042 0.000 0.713 243 K HN 0.439 nan 8.250 nan 0.000 0.439 244 Y N 1.807 122.029 120.300 -0.130 0.000 2.181 244 Y HA -0.208 4.341 4.550 -0.001 0.000 0.288 244 Y C 2.060 177.860 175.900 -0.166 0.000 1.146 244 Y CA 2.171 60.198 58.100 -0.122 0.000 1.164 244 Y CB -0.626 37.789 38.460 -0.075 0.000 0.982 244 Y HN 0.059 nan 8.280 nan 0.000 0.515 245 T N 0.508 114.878 114.554 -0.307 0.000 2.684 245 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 245 T C 1.122 175.526 174.700 -0.492 0.000 1.036 245 T CA 1.288 63.151 62.100 -0.394 0.000 1.148 245 T CB -0.829 67.908 68.868 -0.218 0.000 0.863 245 T HN 0.046 nan 8.240 nan 0.000 0.436 249 A N 1.398 123.981 122.820 -0.395 0.000 1.898 249 A HA 0.089 4.408 4.320 -0.001 0.000 0.216 249 A C 2.102 179.498 177.584 -0.313 0.000 1.181 249 A CA 1.620 53.439 52.037 -0.363 0.000 0.620 249 A CB -0.602 18.079 19.000 -0.531 0.000 0.819 249 A HN 0.112 nan 8.150 nan 0.000 0.442 250 V N -0.066 119.633 119.914 -0.359 0.000 2.343 250 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 250 V C 2.494 178.533 176.094 -0.093 0.000 1.051 250 V CA 2.321 64.510 62.300 -0.186 0.000 1.036 250 V CB -0.689 31.024 31.823 -0.183 0.000 0.654 250 V HN 0.759 nan 8.190 nan 0.000 0.451 251 E N 0.025 120.151 120.200 -0.123 0.000 2.150 251 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 251 E C 2.211 178.780 176.600 -0.051 0.000 0.985 251 E CA 1.125 57.478 56.400 -0.077 0.000 0.814 251 E CB -0.209 29.440 29.700 -0.085 0.000 0.752 251 E HN 0.578 nan 8.360 nan 0.000 0.466 252 A N 0.991 123.770 122.820 -0.068 0.000 1.898 252 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 252 A C 2.367 179.951 177.584 0.000 0.000 1.181 252 A CA 1.654 53.670 52.037 -0.036 0.000 0.620 252 A CB -0.724 18.246 19.000 -0.050 0.000 0.819 252 A HN 0.392 nan 8.150 nan 0.000 0.442 253 A N -1.158 121.673 122.820 0.018 0.000 1.898 253 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 253 A C 2.391 180.001 177.584 0.043 0.000 1.181 253 A CA 1.613 53.684 52.037 0.057 0.000 0.620 253 A CB -1.402 17.674 19.000 0.125 0.000 0.819 253 A HN 0.803 nan 8.150 nan 0.000 0.442 254 C N -0.324 118.992 119.300 0.026 0.000 2.425 254 C HA -0.108 4.352 4.460 -0.001 0.000 0.277 254 C C 2.556 177.562 174.990 0.027 0.000 1.280 254 C CA 1.586 60.618 59.018 0.023 0.000 1.744 254 C CB -1.194 26.548 27.740 0.003 0.000 1.989 254 C HN 0.734 nan 8.230 nan 0.000 0.491 255 E N 0.258 120.468 120.200 0.017 0.000 2.072 255 E HA -0.250 4.100 4.350 -0.001 0.000 0.191 255 E C 2.111 178.727 176.600 0.027 0.000 0.985 255 E CA 1.331 57.742 56.400 0.018 0.000 0.801 255 E CB -0.101 29.604 29.700 0.008 0.000 0.750 255 E HN 0.556 nan 8.360 nan 0.000 0.452 256 K N 0.398 120.816 120.400 0.030 0.000 2.097 256 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 256 K C 2.080 178.709 176.600 0.048 0.000 1.050 256 K CA 1.531 57.840 56.287 0.035 0.000 0.938 256 K CB -0.533 31.989 32.500 0.037 0.000 0.718 256 K HN -0.019 nan 8.250 nan 0.000 0.442 257 S N 0.051 115.788 115.700 0.062 0.000 2.368 257 S HA -0.098 4.372 4.470 -0.001 0.000 0.225 257 S C 1.669 176.324 174.600 0.093 0.000 1.030 257 S CA 1.398 59.654 58.200 0.094 0.000 0.999 257 S CB -0.150 63.115 63.200 0.109 0.000 0.844 257 S HN 0.382 nan 8.310 nan 0.000 0.459 258 K N 0.808 121.250 120.400 0.070 0.000 2.217 258 K HA 0.174 4.494 4.320 -0.001 0.000 0.202 258 K C 1.125 177.748 176.600 0.038 0.000 1.051 258 K CA 0.568 56.889 56.287 0.058 0.000 0.952 258 K CB -0.186 32.341 32.500 0.046 0.000 0.736 258 K HN 0.427 nan 8.250 nan 0.000 0.453 262 S N 0.000 115.694 115.700 -0.010 0.000 2.498 262 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 262 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 262 S CB 0.000 63.200 63.200 0.001 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517