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 3e8x_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXRVLVVGAN GKVARYLLSE LKNKGHEPVA XVRNEEQGPE LRERGASDIV DATA SEQUENCE VANLEEDFSH AFASIDAVVF AAGSGPHTGA DKTILIDLWG AIKTIQEAEK DATA SEQUENCE RGIKRFIXVS SVGTVDPDQG PXNXRHYLVA KRLADDELKR SSLDYTIVRP DATA SEQUENCE GPLSNEESTG KVTVSPHFSE ITRSITRHDV AKVIAELVDQ QHTIGKTFEV DATA SEQUENCE LNGDTPIAKV VEQL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 175.019 174.900 0.198 0.000 0.946 0 G CA 0.000 45.203 45.100 0.171 0.000 0.502 3 V N 4.153 124.027 119.914 -0.066 0.000 2.334 3 V HA 0.287 4.407 4.120 0.001 0.000 0.281 3 V C 0.027 176.045 176.094 -0.127 0.000 1.016 3 V CA -0.832 61.402 62.300 -0.111 0.000 0.832 3 V CB 1.455 33.203 31.823 -0.125 0.000 0.999 3 V HN 0.500 nan 8.190 nan 0.000 0.439 4 L N 7.043 128.159 121.223 -0.179 0.000 2.433 4 L HA 0.320 4.661 4.340 0.001 0.000 0.275 4 L C -0.003 176.725 176.870 -0.236 0.000 1.128 4 L CA 0.671 55.366 54.840 -0.241 0.000 0.875 4 L CB 1.017 42.838 42.059 -0.395 0.000 1.171 4 L HN 0.476 nan 8.230 nan 0.000 0.463 5 V N 6.808 126.603 119.914 -0.199 0.000 2.320 5 V HA 0.242 4.362 4.120 0.001 0.000 0.265 5 V C 0.083 176.040 176.094 -0.228 0.000 1.048 5 V CA -0.704 61.479 62.300 -0.195 0.000 0.865 5 V CB 1.078 32.814 31.823 -0.145 0.000 1.043 5 V HN 0.501 nan 8.190 nan 0.000 0.474 6 V N 4.420 124.170 119.914 -0.274 0.000 2.488 6 V HA 0.589 4.710 4.120 0.001 0.000 0.277 6 V C 1.239 177.102 176.094 -0.385 0.000 1.046 6 V CA 0.837 62.947 62.300 -0.318 0.000 0.986 6 V CB 0.620 32.270 31.823 -0.288 0.000 0.989 6 V HN 1.181 nan 8.190 nan 0.000 0.475 7 G N 4.132 112.740 108.800 -0.319 0.000 2.165 7 G HA2 -0.126 3.834 3.960 0.001 0.000 0.226 7 G HA3 -0.126 3.834 3.960 0.001 0.000 0.226 7 G C 0.764 175.539 174.900 -0.208 0.000 1.035 7 G CA 0.278 45.208 45.100 -0.284 0.000 0.744 7 G HN 1.305 nan 8.290 nan 0.000 0.501 8 A N -0.263 122.451 122.820 -0.176 0.000 2.121 8 A HA 0.112 4.433 4.320 0.001 0.000 0.218 8 A C 1.889 179.397 177.584 -0.127 0.000 1.154 8 A CA 1.964 53.914 52.037 -0.144 0.000 0.679 8 A CB -0.202 18.724 19.000 -0.124 0.000 0.795 8 A HN 0.596 nan 8.150 nan 0.000 0.458 9 N N -0.118 118.510 118.700 -0.120 0.000 2.398 9 N HA 0.113 4.854 4.740 0.001 0.000 0.188 9 N C 0.882 176.315 175.510 -0.128 0.000 1.122 9 N CA 0.656 53.641 53.050 -0.109 0.000 0.866 9 N CB -0.130 38.308 38.487 -0.081 0.000 0.970 9 N HN 0.365 nan 8.380 nan 0.000 0.462 10 G N -0.077 108.637 108.800 -0.145 0.000 2.651 10 G HA2 0.083 4.044 3.960 0.001 0.000 0.260 10 G HA3 0.083 4.044 3.960 0.001 0.000 0.260 10 G C 0.669 175.436 174.900 -0.221 0.000 1.216 10 G CA -0.378 44.629 45.100 -0.155 0.000 0.913 10 G HN 0.214 nan 8.290 nan 0.000 0.535 11 K N -0.548 119.709 120.400 -0.239 0.000 2.007 11 K HA -0.057 4.263 4.320 0.001 0.000 0.206 11 K C 2.629 178.927 176.600 -0.503 0.000 1.047 11 K CA 0.930 56.990 56.287 -0.379 0.000 0.937 11 K CB -0.400 31.940 32.500 -0.266 0.000 0.718 11 K HN 0.226 nan 8.250 nan 0.000 0.438 12 V N 1.703 121.458 119.914 -0.265 0.000 2.287 12 V HA -0.298 3.823 4.120 0.001 0.000 0.248 12 V C 2.384 178.384 176.094 -0.157 0.000 1.053 12 V CA 2.166 64.371 62.300 -0.158 0.000 1.027 12 V CB -0.831 30.957 31.823 -0.058 0.000 0.646 12 V HN 0.400 nan 8.190 nan 0.000 0.447 13 A N -0.303 122.416 122.820 -0.168 0.000 1.908 13 A HA -0.250 4.070 4.320 0.001 0.000 0.218 13 A C 2.376 179.880 177.584 -0.134 0.000 1.181 13 A CA 1.988 53.942 52.037 -0.138 0.000 0.627 13 A CB -0.523 18.384 19.000 -0.154 0.000 0.818 13 A HN 0.516 nan 8.150 nan 0.000 0.445 14 R N -1.622 118.745 120.500 -0.221 0.000 2.080 14 R HA -0.174 4.166 4.340 0.001 0.000 0.236 14 R C 2.083 178.337 176.300 -0.076 0.000 1.137 14 R CA 1.920 57.901 56.100 -0.198 0.000 0.943 14 R CB -0.615 29.496 30.300 -0.315 0.000 0.846 14 R HN 0.644 nan 8.270 nan 0.000 0.431 15 Y N 0.691 120.954 120.300 -0.062 0.000 2.165 15 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 15 Y C 2.169 178.074 175.900 0.008 0.000 1.155 15 Y CA 0.602 58.687 58.100 -0.024 0.000 1.164 15 Y CB -0.992 37.422 38.460 -0.076 0.000 0.978 15 Y HN 0.062 nan 8.280 nan 0.000 0.513 16 L N -0.025 121.276 121.223 0.129 0.000 2.081 16 L HA -0.216 4.124 4.340 0.001 0.000 0.212 16 L C 2.076 178.980 176.870 0.056 0.000 1.080 16 L CA 1.498 56.383 54.840 0.075 0.000 0.754 16 L CB -0.945 41.125 42.059 0.019 0.000 0.893 16 L HN 0.218 nan 8.230 nan 0.000 0.433 17 L N -1.516 119.728 121.223 0.033 0.000 2.012 17 L HA -0.249 4.092 4.340 0.001 0.000 0.210 17 L C 2.697 179.597 176.870 0.050 0.000 1.073 17 L CA 1.690 56.546 54.840 0.025 0.000 0.748 17 L CB -0.949 41.113 42.059 0.005 0.000 0.891 17 L HN 0.359 nan 8.230 nan 0.000 0.431 18 S N -0.709 115.036 115.700 0.075 0.000 2.368 18 S HA -0.157 4.313 4.470 0.001 0.000 0.224 18 S C 1.937 176.579 174.600 0.069 0.000 1.029 18 S CA 1.049 59.293 58.200 0.074 0.000 0.988 18 S CB -0.105 63.156 63.200 0.101 0.000 0.838 18 S HN 0.355 nan 8.310 nan 0.000 0.462 19 E N 1.210 121.463 120.200 0.088 0.000 2.077 19 E HA -0.077 4.274 4.350 0.001 0.000 0.193 19 E C 2.151 178.800 176.600 0.081 0.000 0.989 19 E CA 0.899 57.347 56.400 0.080 0.000 0.800 19 E CB -0.512 29.246 29.700 0.096 0.000 0.746 19 E HN 0.527 nan 8.360 nan 0.000 0.452 20 L N 0.803 122.084 121.223 0.096 0.000 2.056 20 L HA -0.150 4.191 4.340 0.001 0.000 0.207 20 L C 2.714 179.642 176.870 0.096 0.000 1.078 20 L CA 1.247 56.177 54.840 0.150 0.000 0.749 20 L CB -0.416 41.718 42.059 0.126 0.000 0.901 20 L HN 0.086 nan 8.230 nan 0.000 0.433 21 K N 0.842 121.275 120.400 0.056 0.000 2.032 21 K HA -0.256 4.065 4.320 0.001 0.000 0.209 21 K C 1.941 178.534 176.600 -0.013 0.000 1.048 21 K CA 1.971 58.271 56.287 0.022 0.000 0.927 21 K CB -0.270 32.243 32.500 0.023 0.000 0.712 21 K HN 0.361 nan 8.250 nan 0.000 0.441 22 N N 0.196 118.894 118.700 -0.004 0.000 2.459 22 N HA -0.126 4.614 4.740 0.001 0.000 0.181 22 N C 0.768 176.247 175.510 -0.051 0.000 1.046 22 N CA 0.819 53.858 53.050 -0.019 0.000 0.904 22 N CB 0.152 38.639 38.487 -0.000 0.000 0.964 22 N HN 0.110 nan 8.380 nan 0.000 0.444 23 K N -0.019 120.332 120.400 -0.081 0.000 2.444 23 K HA 0.109 4.429 4.320 0.001 0.000 0.193 23 K C 0.748 177.115 176.600 -0.388 0.000 1.024 23 K CA 0.594 56.772 56.287 -0.180 0.000 1.077 23 K CB -0.026 32.401 32.500 -0.122 0.000 0.833 23 K HN 0.449 nan 8.250 nan 0.000 0.517 24 G N 1.795 110.423 108.800 -0.286 0.000 2.157 24 G HA2 -0.194 3.766 3.960 0.001 0.000 0.239 24 G HA3 -0.194 3.766 3.960 0.001 0.000 0.239 24 G C -0.007 174.741 174.900 -0.252 0.000 0.982 24 G CA -0.096 44.852 45.100 -0.254 0.000 0.650 24 G HN 0.337 nan 8.290 nan 0.000 0.527 25 H N 0.460 119.532 119.070 0.003 0.000 2.508 25 H HA 0.507 5.063 4.556 0.001 0.000 0.358 25 H C 0.125 175.450 175.328 -0.005 0.000 1.212 25 H CA -0.313 55.735 56.048 -0.001 0.000 1.356 25 H CB 0.773 30.533 29.762 -0.003 0.000 1.525 25 H HN 0.380 nan 8.280 nan 0.000 0.578 26 E N 2.398 122.679 120.200 0.135 0.000 2.070 26 E HA 0.233 4.584 4.350 0.001 0.000 0.261 26 E C -2.445 174.176 176.600 0.036 0.000 0.926 26 E CA -1.917 54.518 56.400 0.059 0.000 0.760 26 E CB 1.023 30.746 29.700 0.037 0.000 1.133 26 E HN 0.279 nan 8.360 nan 0.000 0.420 27 P HA 0.062 nan 4.420 nan 0.000 0.282 27 P C -0.690 176.594 177.300 -0.027 0.000 1.262 27 P CA -0.310 62.787 63.100 -0.006 0.000 0.773 27 P CB 0.929 32.631 31.700 0.003 0.000 0.879 28 V N 3.555 123.435 119.914 -0.056 0.000 2.334 28 V HA 0.568 4.689 4.120 0.001 0.000 0.281 28 V C 0.659 176.698 176.094 -0.092 0.000 1.016 28 V CA -0.566 61.694 62.300 -0.068 0.000 0.832 28 V CB 0.769 32.543 31.823 -0.082 0.000 0.999 28 V HN 0.659 nan 8.190 nan 0.000 0.439 32 R N 1.476 121.967 120.500 -0.016 0.000 2.119 32 R HA 0.111 4.452 4.340 0.001 0.000 0.222 32 R C 0.580 176.892 176.300 0.019 0.000 1.088 32 R CA 1.704 57.808 56.100 0.007 0.000 0.984 32 R CB 0.150 30.452 30.300 0.003 0.000 0.884 32 R HN 0.985 nan 8.270 nan 0.000 0.447 33 N N -1.347 117.358 118.700 0.009 0.000 2.229 33 N HA 0.037 4.777 4.740 0.001 0.000 0.298 33 N C 0.191 175.706 175.510 0.009 0.000 1.114 33 N CA -0.647 52.411 53.050 0.013 0.000 0.776 33 N CB 1.546 40.040 38.487 0.012 0.000 1.501 33 N HN -0.083 nan 8.380 nan 0.000 0.474 34 E N 0.670 120.878 120.200 0.013 0.000 2.209 34 E HA -0.339 4.011 4.350 0.001 0.000 0.196 34 E C 1.081 177.684 176.600 0.004 0.000 0.993 34 E CA 1.445 57.852 56.400 0.011 0.000 0.819 34 E CB -0.229 29.479 29.700 0.014 0.000 0.745 34 E HN 0.865 nan 8.360 nan 0.000 0.477 35 E N 1.195 121.396 120.200 0.003 0.000 2.347 35 E HA -0.221 4.129 4.350 0.001 0.000 0.196 35 E C 1.776 178.372 176.600 -0.005 0.000 1.008 35 E CA 0.802 57.202 56.400 -0.000 0.000 0.852 35 E CB -0.141 29.559 29.700 0.000 0.000 0.783 35 E HN 0.474 nan 8.360 nan 0.000 0.505 36 Q N 0.664 120.459 119.800 -0.009 0.000 2.378 36 Q HA 0.048 4.388 4.340 0.001 0.000 0.205 36 Q C 2.188 178.177 176.000 -0.018 0.000 0.954 36 Q CA 0.829 56.621 55.803 -0.017 0.000 0.901 36 Q CB 0.101 28.826 28.738 -0.023 0.000 0.981 36 Q HN 0.467 nan 8.270 nan 0.000 0.483 37 G N 2.272 111.065 108.800 -0.012 0.000 2.433 37 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 37 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 37 G C -0.974 173.921 174.900 -0.009 0.000 1.186 37 G CA 0.486 45.580 45.100 -0.011 0.000 0.779 37 G HN 0.286 nan 8.290 nan 0.000 0.543 38 P HA -0.088 nan 4.420 nan 0.000 0.216 38 P C 1.617 178.914 177.300 -0.004 0.000 1.153 38 P CA 1.373 64.471 63.100 -0.003 0.000 0.858 38 P CB -0.011 31.688 31.700 -0.002 0.000 0.789 39 E N -0.936 119.260 120.200 -0.007 0.000 2.152 39 E HA -0.061 4.290 4.350 0.001 0.000 0.192 39 E C 1.986 178.580 176.600 -0.009 0.000 0.983 39 E CA 0.635 57.031 56.400 -0.007 0.000 0.818 39 E CB -0.440 29.254 29.700 -0.010 0.000 0.758 39 E HN 0.268 nan 8.360 nan 0.000 0.467 40 L N 0.421 121.634 121.223 -0.016 0.000 2.156 40 L HA -0.108 4.232 4.340 0.001 0.000 0.208 40 L C 2.476 179.340 176.870 -0.010 0.000 1.095 40 L CA 0.827 55.655 54.840 -0.020 0.000 0.770 40 L CB -0.310 41.729 42.059 -0.033 0.000 0.914 40 L HN 0.042 nan 8.230 nan 0.000 0.439 41 R N 0.321 120.816 120.500 -0.007 0.000 2.091 41 R HA -0.187 4.153 4.340 0.001 0.000 0.238 41 R C 2.132 178.434 176.300 0.004 0.000 1.136 41 R CA 1.518 57.617 56.100 -0.002 0.000 0.959 41 R CB -0.317 29.982 30.300 -0.001 0.000 0.856 41 R HN 0.460 nan 8.270 nan 0.000 0.437 42 E N 0.321 120.523 120.200 0.005 0.000 2.110 42 E HA -0.169 4.182 4.350 0.001 0.000 0.193 42 E C 1.877 178.488 176.600 0.017 0.000 0.988 42 E CA 0.940 57.346 56.400 0.010 0.000 0.804 42 E CB -0.010 29.696 29.700 0.010 0.000 0.745 42 E HN 0.296 nan 8.360 nan 0.000 0.458 43 R N -0.756 119.755 120.500 0.018 0.000 2.323 43 R HA 0.023 4.363 4.340 0.001 0.000 0.198 43 R C 1.160 177.480 176.300 0.033 0.000 0.988 43 R CA 0.659 56.779 56.100 0.033 0.000 1.041 43 R CB 0.552 30.868 30.300 0.026 0.000 0.926 43 R HN 0.286 nan 8.270 nan 0.000 0.476 44 G N -0.381 108.432 108.800 0.020 0.000 2.318 44 G HA2 -0.171 3.790 3.960 0.001 0.000 0.172 44 G HA3 -0.171 3.790 3.960 0.001 0.000 0.172 44 G C 0.090 174.997 174.900 0.011 0.000 1.002 44 G CA -0.241 44.871 45.100 0.020 0.000 0.697 44 G HN 0.402 nan 8.290 nan 0.000 0.483 45 A N 0.726 123.547 122.820 0.002 0.000 2.440 45 A HA 0.712 5.032 4.320 0.001 0.000 0.251 45 A C 1.434 179.017 177.584 -0.002 0.000 1.089 45 A CA 1.189 53.222 52.037 -0.006 0.000 0.779 45 A CB 0.678 19.668 19.000 -0.018 0.000 1.022 45 A HN 0.720 nan 8.150 nan 0.000 0.492 46 S N 0.249 115.948 115.700 -0.002 0.000 2.446 46 S HA 0.053 4.523 4.470 0.001 0.000 0.225 46 S C 0.317 174.916 174.600 -0.002 0.000 1.016 46 S CA 1.079 59.280 58.200 0.001 0.000 0.943 46 S CB -0.062 63.141 63.200 0.005 0.000 0.786 46 S HN 0.896 nan 8.310 nan 0.000 0.508 47 D N -0.804 119.591 120.400 -0.008 0.000 2.623 47 D HA 0.403 5.043 4.640 0.001 0.000 0.241 47 D C -1.822 174.469 176.300 -0.016 0.000 1.241 47 D CA -0.525 53.470 54.000 -0.008 0.000 0.788 47 D CB 1.123 41.919 40.800 -0.006 0.000 1.413 47 D HN -0.189 nan 8.370 nan 0.000 0.429 48 I N 1.870 122.435 120.570 -0.009 0.000 2.545 48 I HA 0.449 4.619 4.170 0.001 0.000 0.292 48 I C -0.318 175.801 176.117 0.002 0.000 1.040 48 I CA -1.014 60.279 61.300 -0.011 0.000 1.068 48 I CB 1.368 39.365 38.000 -0.005 0.000 1.251 48 I HN 0.348 nan 8.210 nan 0.000 0.424 49 V N 4.211 124.122 119.914 -0.006 0.000 2.588 49 V HA 0.664 4.784 4.120 0.001 0.000 0.304 49 V C -0.568 175.550 176.094 0.039 0.000 1.042 49 V CA -0.701 61.616 62.300 0.028 0.000 0.877 49 V CB 1.809 33.627 31.823 -0.009 0.000 0.996 49 V HN 0.334 nan 8.190 nan 0.000 0.425 50 V N 4.691 124.671 119.914 0.111 0.000 2.348 50 V HA 0.894 5.015 4.120 0.001 0.000 0.270 50 V C 0.599 176.830 176.094 0.229 0.000 1.037 50 V CA 0.704 63.074 62.300 0.117 0.000 0.872 50 V CB 0.341 32.220 31.823 0.093 0.000 1.002 50 V HN 1.494 nan 8.190 nan 0.000 0.464 51 A N 4.691 127.594 122.820 0.139 0.000 2.610 51 A HA 0.812 5.133 4.320 0.001 0.000 0.291 51 A C -1.255 176.382 177.584 0.088 0.000 1.086 51 A CA -0.703 51.439 52.037 0.176 0.000 0.677 51 A CB 2.044 21.071 19.000 0.045 0.000 1.278 51 A HN 0.575 nan 8.150 nan 0.000 0.414 52 N N 0.627 119.403 118.700 0.127 0.000 2.310 52 N HA 0.381 5.121 4.740 0.001 0.000 0.292 52 N C 0.092 175.627 175.510 0.042 0.000 1.049 52 N CA -0.634 52.453 53.050 0.062 0.000 0.849 52 N CB 1.636 40.183 38.487 0.100 0.000 1.532 52 N HN 0.527 nan 8.380 nan 0.000 0.479 53 L N 2.083 123.232 121.223 -0.123 0.000 2.353 53 L HA -0.014 4.326 4.340 0.001 0.000 0.220 53 L C 1.408 178.353 176.870 0.124 0.000 1.133 53 L CA 1.041 55.741 54.840 -0.233 0.000 0.798 53 L CB 0.051 41.983 42.059 -0.210 0.000 0.922 53 L HN 0.593 nan 8.230 nan 0.000 0.445 54 E N -0.567 119.724 120.200 0.151 0.000 2.474 54 E HA 0.049 4.399 4.350 0.001 0.000 0.194 54 E C 0.298 177.025 176.600 0.211 0.000 1.041 54 E CA 0.111 56.627 56.400 0.194 0.000 0.874 54 E CB 0.451 30.237 29.700 0.143 0.000 0.914 54 E HN 0.565 nan 8.360 nan 0.000 0.498 55 E N 0.456 120.802 120.200 0.244 0.000 2.450 55 E HA 0.124 4.475 4.350 0.001 0.000 0.248 55 E C -0.736 176.023 176.600 0.266 0.000 0.930 55 E CA -0.885 55.646 56.400 0.217 0.000 0.854 55 E CB 0.742 30.549 29.700 0.179 0.000 1.355 55 E HN -0.152 nan 8.360 nan 0.000 0.402 56 D N 1.086 121.590 120.400 0.173 0.000 2.346 56 D HA 0.030 4.671 4.640 0.001 0.000 0.260 56 D C -0.447 175.981 176.300 0.213 0.000 1.252 56 D CA 0.041 54.094 54.000 0.087 0.000 0.895 56 D CB 0.099 40.933 40.800 0.056 0.000 1.097 56 D HN 0.393 nan 8.370 nan 0.000 0.489 57 F N 1.172 121.191 119.950 0.115 0.000 2.698 57 F HA 0.213 4.740 4.527 0.001 0.000 0.304 57 F C 1.691 177.498 175.800 0.012 0.000 1.108 57 F CA -0.471 57.564 58.000 0.058 0.000 1.263 57 F CB -0.567 38.470 39.000 0.060 0.000 1.013 57 F HN 0.182 nan 8.300 nan 0.000 0.532 58 S N 0.299 115.902 115.700 -0.162 0.000 2.399 58 S HA -0.313 4.158 4.470 0.001 0.000 0.231 58 S C 2.039 176.703 174.600 0.106 0.000 1.022 58 S CA 1.454 59.586 58.200 -0.114 0.000 0.983 58 S CB -1.363 61.736 63.200 -0.170 0.000 0.803 58 S HN 0.745 nan 8.310 nan 0.000 0.480 59 H N 2.059 121.195 119.070 0.109 0.000 2.460 59 H HA 0.061 4.618 4.556 0.001 0.000 0.297 59 H C 2.086 177.509 175.328 0.158 0.000 1.103 59 H CA 1.314 57.430 56.048 0.114 0.000 1.292 59 H CB -1.057 28.753 29.762 0.079 0.000 1.376 59 H HN 0.537 nan 8.280 nan 0.000 0.531 60 A N 0.815 123.485 122.820 -0.251 0.000 2.070 60 A HA -0.075 4.245 4.320 0.001 0.000 0.220 60 A C 1.563 179.099 177.584 -0.081 0.000 1.159 60 A CA 0.998 52.936 52.037 -0.164 0.000 0.656 60 A CB -0.958 17.948 19.000 -0.156 0.000 0.800 60 A HN 0.330 nan 8.150 nan 0.000 0.453 61 F N -0.111 119.829 119.950 -0.017 0.000 2.765 61 F HA 0.417 4.944 4.527 0.001 0.000 0.302 61 F C 1.415 177.223 175.800 0.014 0.000 1.111 61 F CA -0.238 57.770 58.000 0.013 0.000 1.359 61 F CB -0.183 38.835 39.000 0.029 0.000 1.097 61 F HN 0.175 nan 8.300 nan 0.000 0.577 62 A N -0.347 122.559 122.820 0.143 0.000 2.477 62 A HA 0.353 4.674 4.320 0.001 0.000 0.246 62 A C 1.235 178.854 177.584 0.059 0.000 1.078 62 A CA 0.155 52.250 52.037 0.098 0.000 0.770 62 A CB -0.198 18.857 19.000 0.091 0.000 1.011 62 A HN 0.337 nan 8.150 nan 0.000 0.494 63 S N 0.101 115.833 115.700 0.054 0.000 3.559 63 S HA -0.134 4.336 4.470 0.001 0.000 0.369 63 S C -0.033 174.580 174.600 0.022 0.000 0.987 63 S CA 0.844 59.066 58.200 0.036 0.000 1.187 63 S CB -1.632 61.585 63.200 0.028 0.000 0.914 63 S HN 0.583 nan 8.310 nan 0.000 0.480 64 I N 1.267 121.856 120.570 0.031 0.000 2.474 64 I HA 0.360 4.531 4.170 0.001 0.000 0.294 64 I C 0.942 177.073 176.117 0.023 0.000 1.005 64 I CA -0.612 60.691 61.300 0.005 0.000 1.113 64 I CB 1.785 39.768 38.000 -0.028 0.000 1.289 64 I HN 0.042 nan 8.210 nan 0.000 0.436 65 D N 3.767 124.168 120.400 0.001 0.000 2.380 65 D HA 0.278 4.919 4.640 0.001 0.000 0.212 65 D C 0.413 176.713 176.300 0.000 0.000 1.021 65 D CA 0.593 54.597 54.000 0.008 0.000 0.884 65 D CB 1.371 42.169 40.800 -0.003 0.000 1.001 65 D HN 0.563 nan 8.370 nan 0.000 0.506 66 A N 0.393 123.193 122.820 -0.033 0.000 2.574 66 A HA 0.567 4.887 4.320 0.001 0.000 0.297 66 A C -1.214 176.304 177.584 -0.110 0.000 1.062 66 A CA -0.535 51.469 52.037 -0.055 0.000 0.686 66 A CB 1.822 20.762 19.000 -0.099 0.000 1.285 66 A HN -0.109 nan 8.150 nan 0.000 0.403 67 V N 1.451 121.269 119.914 -0.160 0.000 2.555 67 V HA 0.580 4.700 4.120 0.001 0.000 0.302 67 V C -0.512 175.308 176.094 -0.457 0.000 1.038 67 V CA -0.586 61.523 62.300 -0.317 0.000 0.887 67 V CB 1.735 33.362 31.823 -0.326 0.000 0.991 67 V HN 0.706 nan 8.190 nan 0.000 0.434 68 V N 4.880 124.583 119.914 -0.352 0.000 2.357 68 V HA 0.384 4.505 4.120 0.001 0.000 0.284 68 V C -0.597 175.350 176.094 -0.245 0.000 1.018 68 V CA -0.476 61.652 62.300 -0.286 0.000 0.841 68 V CB 1.476 33.199 31.823 -0.166 0.000 0.991 68 V HN 0.730 nan 8.190 nan 0.000 0.437 69 F N 5.047 124.798 119.950 -0.332 0.000 2.368 69 F HA 0.595 5.122 4.527 0.001 0.000 0.362 69 F C 0.777 176.536 175.800 -0.068 0.000 1.137 69 F CA -0.302 57.612 58.000 -0.143 0.000 1.161 69 F CB 0.913 39.935 39.000 0.037 0.000 1.265 69 F HN 0.528 nan 8.300 nan 0.000 0.530 70 A N 5.074 127.623 122.820 -0.451 0.000 2.594 70 A HA 0.717 5.037 4.320 0.001 0.000 0.287 70 A C 0.514 177.848 177.584 -0.417 0.000 1.227 70 A CA 0.169 52.023 52.037 -0.306 0.000 0.952 70 A CB -0.527 18.356 19.000 -0.195 0.000 1.161 70 A HN 0.717 nan 8.150 nan 0.000 0.524 71 A N -0.377 121.946 122.820 -0.828 0.000 2.264 71 A HA 0.807 5.127 4.320 0.001 0.000 0.304 71 A C 0.436 177.875 177.584 -0.241 0.000 1.100 71 A CA 0.072 51.761 52.037 -0.580 0.000 0.839 71 A CB 0.693 19.244 19.000 -0.747 0.000 1.121 71 A HN 1.457 nan 8.150 nan 0.000 0.496 72 G N -1.333 107.419 108.800 -0.081 0.000 2.655 72 G HA2 0.479 4.440 3.960 0.001 0.000 0.296 72 G HA3 0.479 4.440 3.960 0.001 0.000 0.296 72 G C 0.383 175.310 174.900 0.045 0.000 1.485 72 G CA 0.456 45.591 45.100 0.058 0.000 0.869 72 G HN 1.462 nan 8.290 nan 0.000 0.540 73 S N 0.147 115.890 115.700 0.072 0.000 2.402 73 S HA 0.413 4.883 4.470 0.001 0.000 0.229 73 S C 1.590 176.172 174.600 -0.030 0.000 1.021 73 S CA 1.396 59.604 58.200 0.013 0.000 0.974 73 S CB -0.475 62.743 63.200 0.030 0.000 0.800 73 S HN 2.763 nan 8.310 nan 0.000 0.484 74 G N 1.541 110.364 108.800 0.038 0.000 2.781 74 G HA2 -0.081 3.880 3.960 0.001 0.000 0.683 74 G HA3 -0.081 3.880 3.960 0.001 0.000 0.683 74 G C -2.342 172.610 174.900 0.087 0.000 1.390 74 G CA -0.459 44.702 45.100 0.101 0.000 0.850 74 G HN 0.268 nan 8.290 nan 0.000 0.557 75 P HA 0.054 nan 4.420 nan 0.000 0.242 75 P C 1.087 178.476 177.300 0.150 0.000 1.197 75 P CA 1.660 64.818 63.100 0.096 0.000 0.765 75 P CB -0.100 31.624 31.700 0.040 0.000 0.936 76 H N -2.437 116.631 119.070 -0.004 0.000 2.639 76 H HA 0.162 4.718 4.556 0.001 0.000 0.267 76 H C 0.507 175.840 175.328 0.010 0.000 0.958 76 H CA 0.354 56.402 56.048 -0.000 0.000 1.221 76 H CB -0.967 28.790 29.762 -0.008 0.000 1.446 76 H HN 0.016 nan 8.280 nan 0.000 0.512 77 T N -0.844 113.481 114.554 -0.382 0.000 2.881 77 T HA 0.543 4.894 4.350 0.001 0.000 0.278 77 T C 0.988 175.642 174.700 -0.077 0.000 0.982 77 T CA -0.228 61.736 62.100 -0.226 0.000 0.989 77 T CB 1.918 70.626 68.868 -0.268 0.000 1.058 77 T HN 0.361 nan 8.240 nan 0.000 0.529 78 G N -0.579 108.198 108.800 -0.039 0.000 2.651 78 G HA2 0.449 4.410 3.960 0.001 0.000 0.260 78 G HA3 0.449 4.410 3.960 0.001 0.000 0.260 78 G C 1.194 176.116 174.900 0.037 0.000 1.216 78 G CA -0.456 44.641 45.100 -0.006 0.000 0.913 78 G HN 1.135 nan 8.290 nan 0.000 0.535 79 A N -0.124 122.716 122.820 0.034 0.000 2.070 79 A HA -0.070 4.251 4.320 0.001 0.000 0.220 79 A C 2.046 179.680 177.584 0.083 0.000 1.159 79 A CA 2.019 54.116 52.037 0.100 0.000 0.656 79 A CB -0.444 18.513 19.000 -0.071 0.000 0.800 79 A HN 0.754 nan 8.150 nan 0.000 0.453 80 D N 0.162 120.582 120.400 0.033 0.000 2.149 80 D HA -0.211 4.429 4.640 0.001 0.000 0.198 80 D C 1.307 177.635 176.300 0.047 0.000 0.990 80 D CA 1.368 55.384 54.000 0.026 0.000 0.839 80 D CB -0.334 40.469 40.800 0.005 0.000 0.948 80 D HN 0.254 nan 8.370 nan 0.000 0.460 81 K N 0.159 120.588 120.400 0.049 0.000 2.243 81 K HA 0.057 4.378 4.320 0.001 0.000 0.201 81 K C 2.273 178.931 176.600 0.096 0.000 1.051 81 K CA 0.570 56.892 56.287 0.058 0.000 0.970 81 K CB -0.614 31.895 32.500 0.014 0.000 0.755 81 K HN 0.251 nan 8.250 nan 0.000 0.465 82 T N 2.286 116.915 114.554 0.124 0.000 2.684 82 T HA -0.083 4.268 4.350 0.001 0.000 0.267 82 T C 2.067 176.848 174.700 0.136 0.000 1.036 82 T CA 1.202 63.399 62.100 0.160 0.000 1.148 82 T CB -0.223 68.780 68.868 0.226 0.000 0.863 82 T HN 0.111 nan 8.240 nan 0.000 0.436 83 I N 0.705 121.346 120.570 0.118 0.000 2.127 83 I HA -0.158 4.013 4.170 0.001 0.000 0.241 83 I C 2.328 178.531 176.117 0.144 0.000 1.075 83 I CA 1.432 62.789 61.300 0.095 0.000 1.334 83 I CB -0.432 37.592 38.000 0.040 0.000 1.040 83 I HN 0.187 nan 8.210 nan 0.000 0.405 84 L N -0.150 121.158 121.223 0.142 0.000 2.179 84 L HA -0.126 4.215 4.340 0.001 0.000 0.208 84 L C 2.284 179.312 176.870 0.263 0.000 1.096 84 L CA 0.745 55.717 54.840 0.220 0.000 0.779 84 L CB -0.176 41.975 42.059 0.153 0.000 0.922 84 L HN 0.244 nan 8.230 nan 0.000 0.443 85 I N -0.432 120.255 120.570 0.195 0.000 2.834 85 I HA -0.072 4.098 4.170 0.001 0.000 0.239 85 I C 1.886 178.162 176.117 0.265 0.000 1.073 85 I CA 0.995 62.416 61.300 0.201 0.000 1.459 85 I CB -1.164 36.917 38.000 0.136 0.000 1.288 85 I HN 0.113 nan 8.210 nan 0.000 0.455 86 D N 1.132 121.668 120.400 0.226 0.000 2.178 86 D HA -0.163 4.477 4.640 0.001 0.000 0.201 86 D C 1.909 178.272 176.300 0.105 0.000 0.980 86 D CA 1.083 55.222 54.000 0.232 0.000 0.842 86 D CB 0.088 40.985 40.800 0.161 0.000 0.948 86 D HN 0.161 nan 8.370 nan 0.000 0.472 87 L N -1.271 120.011 121.223 0.098 0.000 2.416 87 L HA 0.190 4.531 4.340 0.001 0.000 0.188 87 L C 1.707 178.645 176.870 0.113 0.000 1.145 87 L CA 0.934 55.807 54.840 0.056 0.000 0.826 87 L CB -1.019 41.084 42.059 0.073 0.000 1.064 87 L HN 0.228 nan 8.230 nan 0.000 0.490 88 W N 0.611 121.900 121.300 -0.018 0.000 2.381 88 W HA -0.098 4.562 4.660 0.001 0.000 0.301 88 W C 1.821 178.352 176.519 0.020 0.000 1.205 88 W CA 1.319 58.662 57.345 -0.003 0.000 1.285 88 W CB -0.241 29.232 29.460 0.022 0.000 1.133 88 W HN 0.362 nan 8.180 nan 0.000 0.521 89 G N 0.768 109.629 108.800 0.102 0.000 2.440 89 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 89 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 89 G C 1.635 176.487 174.900 -0.080 0.000 1.154 89 G CA 1.739 46.862 45.100 0.040 0.000 0.767 89 G HN 0.381 nan 8.290 nan 0.000 0.552 90 A N 0.726 123.329 122.820 -0.363 0.000 1.877 90 A HA 0.052 4.373 4.320 0.001 0.000 0.216 90 A C 2.418 179.751 177.584 -0.417 0.000 1.186 90 A CA 1.311 52.828 52.037 -0.866 0.000 0.620 90 A CB -0.369 17.997 19.000 -1.057 0.000 0.822 90 A HN 0.378 nan 8.150 nan 0.000 0.443 91 I N -0.360 120.027 120.570 -0.305 0.000 2.163 91 I HA -0.311 3.860 4.170 0.001 0.000 0.243 91 I C 2.430 178.361 176.117 -0.310 0.000 1.085 91 I CA 1.786 62.917 61.300 -0.281 0.000 1.347 91 I CB -0.302 37.578 38.000 -0.199 0.000 1.044 91 I HN 0.317 nan 8.210 nan 0.000 0.408 92 K N 0.008 120.192 120.400 -0.361 0.000 2.147 92 K HA -0.115 4.206 4.320 0.001 0.000 0.205 92 K C 2.050 178.649 176.600 -0.002 0.000 1.049 92 K CA 1.671 57.809 56.287 -0.248 0.000 0.936 92 K CB -0.280 32.086 32.500 -0.222 0.000 0.722 92 K HN 0.318 nan 8.250 nan 0.000 0.446 93 T N 1.697 116.340 114.554 0.149 0.000 2.821 93 T HA -0.037 4.314 4.350 0.001 0.000 0.267 93 T C 1.888 176.726 174.700 0.230 0.000 1.046 93 T CA 0.872 63.191 62.100 0.364 0.000 1.139 93 T CB -0.106 69.099 68.868 0.562 0.000 0.871 93 T HN 0.130 nan 8.240 nan 0.000 0.454 94 I N 0.925 121.495 120.570 -0.000 0.000 2.179 94 I HA -0.200 3.971 4.170 0.001 0.000 0.242 94 I C 2.884 178.904 176.117 -0.162 0.000 1.088 94 I CA 1.324 62.496 61.300 -0.213 0.000 1.357 94 I CB -0.399 37.343 38.000 -0.429 0.000 1.051 94 I HN 0.267 nan 8.210 nan 0.000 0.409 95 Q N 0.708 120.396 119.800 -0.186 0.000 2.084 95 Q HA -0.287 4.053 4.340 0.001 0.000 0.202 95 Q C 2.090 177.960 176.000 -0.216 0.000 0.978 95 Q CA 1.901 57.589 55.803 -0.191 0.000 0.844 95 Q CB 0.058 28.667 28.738 -0.214 0.000 0.898 95 Q HN 0.345 nan 8.270 nan 0.000 0.426 96 E N 0.122 120.138 120.200 -0.307 0.000 2.106 96 E HA -0.127 4.223 4.350 0.001 0.000 0.192 96 E C 1.640 178.014 176.600 -0.376 0.000 0.984 96 E CA 1.391 57.495 56.400 -0.495 0.000 0.806 96 E CB -0.260 28.858 29.700 -0.969 0.000 0.750 96 E HN 0.421 nan 8.360 nan 0.000 0.458 97 A N 0.913 123.629 122.820 -0.173 0.000 1.877 97 A HA -0.227 4.094 4.320 0.001 0.000 0.216 97 A C 2.055 179.657 177.584 0.030 0.000 1.186 97 A CA 1.771 53.859 52.037 0.084 0.000 0.620 97 A CB -0.625 18.585 19.000 0.350 0.000 0.822 97 A HN 0.356 nan 8.150 nan 0.000 0.443 98 E N -0.299 119.885 120.200 -0.026 0.000 2.038 98 E HA -0.267 4.084 4.350 0.001 0.000 0.195 98 E C 2.115 178.689 176.600 -0.042 0.000 1.000 98 E CA 1.556 57.935 56.400 -0.034 0.000 0.803 98 E CB -0.264 29.398 29.700 -0.064 0.000 0.750 98 E HN 0.724 nan 8.360 nan 0.000 0.448 99 K N 1.346 121.699 120.400 -0.080 0.000 2.044 99 K HA -0.187 4.134 4.320 0.001 0.000 0.210 99 K C 2.075 178.645 176.600 -0.050 0.000 1.049 99 K CA 1.522 57.762 56.287 -0.079 0.000 0.927 99 K CB -0.007 32.419 32.500 -0.122 0.000 0.713 99 K HN -0.052 nan 8.250 nan 0.000 0.443 100 R N -0.936 119.538 120.500 -0.043 0.000 2.276 100 R HA 0.036 4.376 4.340 0.001 0.000 0.203 100 R C 0.938 177.256 176.300 0.029 0.000 1.017 100 R CA 0.637 56.739 56.100 0.003 0.000 1.010 100 R CB 0.171 30.493 30.300 0.036 0.000 0.900 100 R HN 0.603 nan 8.270 nan 0.000 0.469 101 G N 1.622 110.438 108.800 0.027 0.000 2.147 101 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 101 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 101 G C 0.136 175.073 174.900 0.062 0.000 1.005 101 G CA -0.191 44.931 45.100 0.037 0.000 0.713 101 G HN 0.254 nan 8.290 nan 0.000 0.515 102 I N 0.730 121.357 120.570 0.094 0.000 2.421 102 I HA 0.141 4.312 4.170 0.001 0.000 0.291 102 I C 1.646 177.841 176.117 0.130 0.000 1.089 102 I CA -0.381 60.992 61.300 0.122 0.000 1.354 102 I CB 0.858 38.971 38.000 0.188 0.000 1.413 102 I HN -0.044 nan 8.210 nan 0.000 0.513 103 K N 4.344 124.804 120.400 0.100 0.000 2.137 103 K HA 0.008 4.329 4.320 0.001 0.000 0.202 103 K C 0.958 177.639 176.600 0.134 0.000 1.052 103 K CA 0.549 56.895 56.287 0.098 0.000 0.961 103 K CB -0.038 32.499 32.500 0.062 0.000 0.741 103 K HN 0.325 nan 8.250 nan 0.000 0.452 104 R N 0.538 121.112 120.500 0.123 0.000 2.221 104 R HA 0.203 4.543 4.340 0.001 0.000 0.327 104 R C -1.493 174.921 176.300 0.189 0.000 1.033 104 R CA -0.155 56.018 56.100 0.122 0.000 0.887 104 R CB -0.198 30.128 30.300 0.044 0.000 1.057 104 R HN -0.092 nan 8.270 nan 0.000 0.455 105 F N 6.627 126.624 119.950 0.079 0.000 2.562 105 F HA 0.481 5.009 4.527 0.001 0.000 0.319 105 F C -0.886 174.981 175.800 0.111 0.000 1.154 105 F CA -0.965 57.095 58.000 0.101 0.000 0.931 105 F CB 0.991 40.061 39.000 0.116 0.000 1.198 105 F HN 0.309 nan 8.300 nan 0.000 0.444 109 S N 2.539 118.270 115.700 0.050 0.000 3.339 109 S HA 0.891 5.361 4.470 0.001 0.000 0.221 109 S C 0.044 174.672 174.600 0.045 0.000 1.059 109 S CA 0.351 58.568 58.200 0.029 0.000 1.365 109 S CB 1.856 65.044 63.200 -0.020 0.000 1.065 109 S HN 1.227 nan 8.310 nan 0.000 0.618 110 S N 0.051 115.767 115.700 0.026 0.000 2.543 110 S HA 0.496 4.967 4.470 0.001 0.000 0.274 110 S C -0.882 173.758 174.600 0.067 0.000 1.149 110 S CA -0.306 57.941 58.200 0.080 0.000 0.866 110 S CB 0.861 64.162 63.200 0.169 0.000 1.111 110 S HN 1.179 nan 8.310 nan 0.000 0.457 111 V N 2.273 122.249 119.914 0.103 0.000 3.139 111 V HA 0.705 4.826 4.120 0.001 0.000 0.307 111 V C 1.489 177.653 176.094 0.117 0.000 1.095 111 V CA 0.989 63.368 62.300 0.132 0.000 1.160 111 V CB 0.185 32.105 31.823 0.162 0.000 1.003 111 V HN 2.195 nan 8.190 nan 0.000 0.489 112 G N 1.868 110.743 108.800 0.124 0.000 2.194 112 G HA2 -0.257 3.704 3.960 0.001 0.000 0.236 112 G HA3 -0.257 3.704 3.960 0.001 0.000 0.236 112 G C 0.750 175.678 174.900 0.047 0.000 0.987 112 G CA 0.967 46.124 45.100 0.096 0.000 0.635 112 G HN 1.845 nan 8.290 nan 0.000 0.520 113 T N -1.592 112.973 114.554 0.019 0.000 3.051 113 T HA 0.322 4.673 4.350 0.001 0.000 0.255 113 T C 2.185 176.850 174.700 -0.058 0.000 1.085 113 T CA 1.302 63.380 62.100 -0.037 0.000 1.109 113 T CB 0.305 69.136 68.868 -0.062 0.000 0.921 113 T HN 0.388 nan 8.240 nan 0.000 0.488 114 V N 1.773 121.641 119.914 -0.077 0.000 2.407 114 V HA -0.009 4.112 4.120 0.001 0.000 0.248 114 V C 1.062 177.090 176.094 -0.111 0.000 1.055 114 V CA 1.779 63.974 62.300 -0.176 0.000 1.049 114 V CB -0.332 31.189 31.823 -0.504 0.000 0.662 114 V HN 0.538 nan 8.190 nan 0.000 0.455 115 D N -1.910 118.465 120.400 -0.042 0.000 2.735 115 D HA 0.232 4.873 4.640 0.001 0.000 0.291 115 D C -2.015 174.293 176.300 0.013 0.000 1.205 115 D CA -1.537 52.458 54.000 -0.009 0.000 0.777 115 D CB 1.297 42.107 40.800 0.017 0.000 1.234 115 D HN 0.119 nan 8.370 nan 0.000 0.520 116 P HA -0.076 nan 4.420 nan 0.000 0.218 116 P C 0.857 178.173 177.300 0.026 0.000 1.148 116 P CA 0.823 63.931 63.100 0.012 0.000 0.822 116 P CB 0.430 32.126 31.700 -0.007 0.000 0.784 117 D N -1.001 119.411 120.400 0.020 0.000 2.310 117 D HA -0.102 4.539 4.640 0.001 0.000 0.212 117 D C 1.599 177.918 176.300 0.032 0.000 0.965 117 D CA 0.854 54.869 54.000 0.025 0.000 0.879 117 D CB -0.177 40.633 40.800 0.018 0.000 0.921 117 D HN 0.260 nan 8.370 nan 0.000 0.510 118 Q N 0.147 119.969 119.800 0.036 0.000 2.360 118 Q HA 0.170 4.510 4.340 0.001 0.000 0.202 118 Q C 0.969 176.999 176.000 0.049 0.000 0.915 118 Q CA -0.034 55.795 55.803 0.043 0.000 0.943 118 Q CB 0.807 29.575 28.738 0.049 0.000 1.064 118 Q HN 0.109 nan 8.270 nan 0.000 0.511 119 G N 1.773 110.605 108.800 0.052 0.000 2.528 119 G HA2 0.437 4.397 3.960 0.001 0.000 0.289 119 G HA3 0.437 4.397 3.960 0.001 0.000 0.289 119 G C -2.311 172.623 174.900 0.057 0.000 1.192 119 G CA -0.870 44.265 45.100 0.059 0.000 0.921 119 G HN -0.002 nan 8.290 nan 0.000 0.512 125 H N 0.063 119.179 119.070 0.076 0.000 2.389 125 H HA -0.134 4.423 4.556 0.001 0.000 0.299 125 H C 1.585 176.965 175.328 0.087 0.000 1.081 125 H CA 1.618 57.705 56.048 0.065 0.000 1.345 125 H CB -0.707 29.092 29.762 0.061 0.000 1.393 125 H HN 0.355 nan 8.280 nan 0.000 0.520 126 Y N 2.087 121.962 120.300 -0.707 0.000 2.163 126 Y HA -0.082 4.469 4.550 0.001 0.000 0.288 126 Y C 2.675 178.475 175.900 -0.166 0.000 1.136 126 Y CA 1.350 59.193 58.100 -0.429 0.000 1.147 126 Y CB -0.529 37.673 38.460 -0.430 0.000 0.987 126 Y HN 0.079 nan 8.280 nan 0.000 0.509 127 L N -0.905 120.204 121.223 -0.190 0.000 2.042 127 L HA -0.235 4.106 4.340 0.001 0.000 0.210 127 L C 2.367 179.129 176.870 -0.179 0.000 1.076 127 L CA 1.231 55.958 54.840 -0.189 0.000 0.749 127 L CB -0.880 41.171 42.059 -0.012 0.000 0.893 127 L HN 0.156 nan 8.230 nan 0.000 0.432 128 V N 0.130 119.976 119.914 -0.112 0.000 2.295 128 V HA -0.285 3.835 4.120 0.001 0.000 0.246 128 V C 2.800 178.826 176.094 -0.114 0.000 1.049 128 V CA 1.799 64.051 62.300 -0.081 0.000 1.024 128 V CB -0.862 30.947 31.823 -0.024 0.000 0.648 128 V HN 0.481 nan 8.190 nan 0.000 0.447 129 A N -0.120 122.614 122.820 -0.142 0.000 1.883 129 A HA -0.227 4.094 4.320 0.001 0.000 0.217 129 A C 2.285 179.760 177.584 -0.182 0.000 1.186 129 A CA 1.834 53.793 52.037 -0.130 0.000 0.624 129 A CB -0.438 18.502 19.000 -0.099 0.000 0.822 129 A HN 0.429 nan 8.150 nan 0.000 0.444 130 K N -0.443 119.767 120.400 -0.316 0.000 2.026 130 K HA -0.151 4.170 4.320 0.001 0.000 0.208 130 K C 2.108 178.599 176.600 -0.183 0.000 1.048 130 K CA 1.657 57.774 56.287 -0.284 0.000 0.929 130 K CB -0.525 31.717 32.500 -0.430 0.000 0.713 130 K HN 0.452 nan 8.250 nan 0.000 0.439 131 R N 1.635 122.034 120.500 -0.167 0.000 2.083 131 R HA -0.052 4.289 4.340 0.001 0.000 0.237 131 R C 2.234 178.465 176.300 -0.116 0.000 1.137 131 R CA 1.409 57.435 56.100 -0.123 0.000 0.951 131 R CB -0.821 29.419 30.300 -0.101 0.000 0.851 131 R HN 0.184 nan 8.270 nan 0.000 0.434 132 L N -0.254 120.905 121.223 -0.106 0.000 2.156 132 L HA 0.061 4.402 4.340 0.001 0.000 0.208 132 L C 2.479 179.282 176.870 -0.111 0.000 1.095 132 L CA 0.977 55.763 54.840 -0.090 0.000 0.770 132 L CB -0.546 41.476 42.059 -0.060 0.000 0.914 132 L HN 0.353 nan 8.230 nan 0.000 0.439 133 A N -0.023 122.720 122.820 -0.129 0.000 1.898 133 A HA -0.207 4.114 4.320 0.001 0.000 0.216 133 A C 1.888 179.350 177.584 -0.204 0.000 1.181 133 A CA 1.763 53.697 52.037 -0.173 0.000 0.620 133 A CB -0.423 18.463 19.000 -0.190 0.000 0.819 133 A HN 0.304 nan 8.150 nan 0.000 0.442 134 D N 0.423 120.717 120.400 -0.177 0.000 2.123 134 D HA -0.130 4.511 4.640 0.001 0.000 0.196 134 D C 1.286 177.446 176.300 -0.234 0.000 0.992 134 D CA 1.463 55.346 54.000 -0.195 0.000 0.833 134 D CB -0.381 40.333 40.800 -0.144 0.000 0.954 134 D HN 0.380 nan 8.370 nan 0.000 0.455 135 D N 0.164 120.455 120.400 -0.182 0.000 2.144 135 D HA -0.131 4.509 4.640 0.001 0.000 0.200 135 D C 1.961 178.146 176.300 -0.193 0.000 0.978 135 D CA 0.730 54.628 54.000 -0.170 0.000 0.833 135 D CB -0.206 40.524 40.800 -0.117 0.000 0.961 135 D HN 0.231 nan 8.370 nan 0.000 0.470 136 E N 0.343 120.426 120.200 -0.194 0.000 2.058 136 E HA -0.162 4.188 4.350 0.001 0.000 0.194 136 E C 1.926 178.353 176.600 -0.288 0.000 0.997 136 E CA 0.578 56.855 56.400 -0.206 0.000 0.801 136 E CB -0.307 29.277 29.700 -0.194 0.000 0.746 136 E HN 0.097 nan 8.360 nan 0.000 0.450 137 L N 1.001 121.994 121.223 -0.384 0.000 2.046 137 L HA -0.134 4.206 4.340 0.001 0.000 0.208 137 L C 1.849 178.342 176.870 -0.627 0.000 1.077 137 L CA 1.944 56.465 54.840 -0.532 0.000 0.747 137 L CB -0.399 41.306 42.059 -0.589 0.000 0.896 137 L HN 0.038 nan 8.230 nan 0.000 0.432 138 K N -0.962 119.064 120.400 -0.623 0.000 2.147 138 K HA -0.114 4.206 4.320 0.001 0.000 0.205 138 K C 2.032 178.506 176.600 -0.211 0.000 1.049 138 K CA 1.211 57.171 56.287 -0.545 0.000 0.936 138 K CB -0.131 32.179 32.500 -0.316 0.000 0.722 138 K HN 0.328 nan 8.250 nan 0.000 0.446 139 R N 1.030 121.421 120.500 -0.181 0.000 2.275 139 R HA 0.012 4.352 4.340 0.001 0.000 0.199 139 R C 1.134 177.380 176.300 -0.089 0.000 0.989 139 R CA 0.257 56.295 56.100 -0.103 0.000 1.016 139 R CB 0.084 30.325 30.300 -0.098 0.000 0.918 139 R HN 0.159 nan 8.270 nan 0.000 0.473 140 S N 0.035 115.658 115.700 -0.128 0.000 2.634 140 S HA 0.014 4.484 4.470 0.001 0.000 0.261 140 S C 1.128 175.716 174.600 -0.020 0.000 1.271 140 S CA -0.261 57.879 58.200 -0.100 0.000 0.985 140 S CB 1.496 64.593 63.200 -0.173 0.000 0.968 140 S HN 0.178 nan 8.310 nan 0.000 0.568 141 S N -0.006 115.686 115.700 -0.014 0.000 2.605 141 S HA 0.271 4.742 4.470 0.001 0.000 0.217 141 S C 0.379 175.010 174.600 0.051 0.000 0.958 141 S CA -0.649 57.563 58.200 0.021 0.000 0.919 141 S CB -0.897 62.305 63.200 0.004 0.000 0.780 141 S HN 0.576 nan 8.310 nan 0.000 0.507 142 L N 1.575 122.841 121.223 0.072 0.000 2.439 142 L HA 0.382 4.723 4.340 0.001 0.000 0.261 142 L C -0.195 176.772 176.870 0.162 0.000 1.153 142 L CA -0.663 54.245 54.840 0.113 0.000 0.808 142 L CB 0.329 42.441 42.059 0.089 0.000 1.126 142 L HN 0.078 nan 8.230 nan 0.000 0.460 143 D N 1.609 122.080 120.400 0.119 0.000 2.517 143 D HA 0.183 4.824 4.640 0.001 0.000 0.220 143 D C -0.486 175.868 176.300 0.091 0.000 1.158 143 D CA 0.133 54.160 54.000 0.044 0.000 0.992 143 D CB -0.134 40.683 40.800 0.029 0.000 1.058 143 D HN 0.224 nan 8.370 nan 0.000 0.516 144 Y N -0.946 119.396 120.300 0.069 0.000 2.403 144 Y HA 0.726 5.276 4.550 0.001 0.000 0.323 144 Y C -0.087 175.871 175.900 0.095 0.000 1.226 144 Y CA -0.922 57.242 58.100 0.107 0.000 1.235 144 Y CB 1.057 39.550 38.460 0.054 0.000 1.248 144 Y HN -0.147 nan 8.280 nan 0.000 0.489 145 T N 3.869 118.617 114.554 0.323 0.000 2.921 145 T HA 0.514 4.865 4.350 0.001 0.000 0.297 145 T C -0.904 173.973 174.700 0.294 0.000 1.013 145 T CA -0.533 61.727 62.100 0.265 0.000 0.990 145 T CB 0.948 69.924 68.868 0.181 0.000 1.023 145 T HN 0.614 nan 8.240 nan 0.000 0.447 146 I N 2.827 123.543 120.570 0.243 0.000 2.355 146 I HA 0.430 4.601 4.170 0.001 0.000 0.288 146 I C -0.440 175.563 176.117 -0.191 0.000 0.999 146 I CA -0.976 60.366 61.300 0.070 0.000 1.163 146 I CB 1.550 39.580 38.000 0.051 0.000 1.316 146 I HN 0.281 nan 8.210 nan 0.000 0.454 147 V N 6.984 126.748 119.914 -0.250 0.000 2.350 147 V HA 0.393 4.514 4.120 0.001 0.000 0.276 147 V C 0.262 176.191 176.094 -0.275 0.000 1.028 147 V CA -0.650 61.339 62.300 -0.519 0.000 0.860 147 V CB 1.033 32.688 31.823 -0.279 0.000 0.990 147 V HN 0.642 nan 8.190 nan 0.000 0.453 148 R N 5.568 125.891 120.500 -0.295 0.000 2.471 148 R HA 0.350 4.691 4.340 0.001 0.000 0.292 148 R C -2.674 173.623 176.300 -0.005 0.000 1.192 148 R CA -1.699 54.349 56.100 -0.086 0.000 1.257 148 R CB 1.142 31.420 30.300 -0.037 0.000 1.130 148 R HN 0.468 nan 8.270 nan 0.000 0.558 149 P HA 0.013 nan 4.420 nan 0.000 0.272 149 P C 0.529 177.883 177.300 0.089 0.000 1.223 149 P CA -0.066 63.075 63.100 0.069 0.000 0.784 149 P CB 0.788 32.526 31.700 0.063 0.000 0.923 150 G N 2.617 111.471 108.800 0.091 0.000 2.647 150 G HA2 0.184 4.145 3.960 0.001 0.000 0.271 150 G HA3 0.184 4.145 3.960 0.001 0.000 0.271 150 G C -2.311 172.619 174.900 0.049 0.000 1.300 150 G CA -1.007 44.130 45.100 0.061 0.000 0.997 150 G HN 0.364 nan 8.290 nan 0.000 0.533 151 P HA 0.042 nan 4.420 nan 0.000 0.260 151 P C -0.172 177.139 177.300 0.019 0.000 1.172 151 P CA 0.477 63.588 63.100 0.019 0.000 0.760 151 P CB 0.293 31.996 31.700 0.006 0.000 0.773 152 L N 2.426 123.658 121.223 0.015 0.000 2.375 152 L HA 0.460 4.801 4.340 0.001 0.000 0.271 152 L C 0.983 177.863 176.870 0.017 0.000 1.107 152 L CA -0.061 54.792 54.840 0.021 0.000 0.806 152 L CB 1.026 43.094 42.059 0.015 0.000 1.146 152 L HN 0.415 nan 8.230 nan 0.000 0.447 153 S N 0.918 116.636 115.700 0.030 0.000 2.634 153 S HA 0.429 4.899 4.470 0.001 0.000 0.296 153 S C -0.115 174.515 174.600 0.051 0.000 1.104 153 S CA -0.901 57.317 58.200 0.031 0.000 0.920 153 S CB 1.828 65.045 63.200 0.029 0.000 1.111 153 S HN 0.602 nan 8.310 nan 0.000 0.493 154 N N 0.922 119.653 118.700 0.051 0.000 2.238 154 N HA 0.214 4.955 4.740 0.001 0.000 0.222 154 N C -0.594 174.972 175.510 0.093 0.000 1.133 154 N CA 0.015 53.112 53.050 0.078 0.000 0.854 154 N CB 0.317 38.839 38.487 0.057 0.000 1.041 154 N HN 0.633 nan 8.380 nan 0.000 0.510 155 E N 0.936 121.183 120.200 0.077 0.000 2.409 155 E HA 0.037 4.388 4.350 0.001 0.000 0.257 155 E C 0.322 176.986 176.600 0.106 0.000 1.150 155 E CA 0.007 56.448 56.400 0.068 0.000 0.942 155 E CB 0.725 30.449 29.700 0.039 0.000 0.979 155 E HN 0.039 nan 8.360 nan 0.000 0.447 156 E N 0.507 120.735 120.200 0.046 0.000 2.404 156 E HA 0.007 4.358 4.350 0.001 0.000 0.261 156 E C -0.146 176.419 176.600 -0.059 0.000 1.074 156 E CA -0.070 56.307 56.400 -0.038 0.000 0.917 156 E CB 0.939 30.579 29.700 -0.100 0.000 0.965 156 E HN 0.364 nan 8.360 nan 0.000 0.433 157 S N 0.514 116.097 115.700 -0.194 0.000 2.558 157 S HA -0.031 4.440 4.470 0.001 0.000 0.288 157 S C 1.270 175.827 174.600 -0.070 0.000 1.318 157 S CA 0.484 58.622 58.200 -0.104 0.000 1.056 157 S CB 0.347 63.441 63.200 -0.177 0.000 0.853 157 S HN 0.588 nan 8.310 nan 0.000 0.505 158 T N 1.551 116.091 114.554 -0.023 0.000 3.037 158 T HA 0.328 4.679 4.350 0.001 0.000 0.252 158 T C 1.569 176.261 174.700 -0.012 0.000 1.073 158 T CA 0.839 62.929 62.100 -0.017 0.000 1.091 158 T CB -0.567 68.301 68.868 -0.000 0.000 0.935 158 T HN 1.798 nan 8.240 nan 0.000 0.488 159 G N 1.377 110.176 108.800 -0.003 0.000 2.162 159 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 159 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 159 G C -0.103 174.809 174.900 0.021 0.000 0.976 159 G CA 0.382 45.486 45.100 0.006 0.000 0.655 159 G HN 0.719 nan 8.290 nan 0.000 0.533 160 K N -0.210 120.206 120.400 0.026 0.000 2.443 160 K HA 0.678 4.999 4.320 0.001 0.000 0.252 160 K C -0.070 176.558 176.600 0.047 0.000 0.933 160 K CA -0.427 55.879 56.287 0.032 0.000 0.792 160 K CB 3.189 35.702 32.500 0.021 0.000 1.185 160 K HN 0.680 nan 8.250 nan 0.000 0.425 161 V N -1.492 118.459 119.914 0.061 0.000 3.167 161 V HA 0.713 4.833 4.120 0.001 0.000 0.310 161 V C -0.788 175.367 176.094 0.102 0.000 1.207 161 V CA -0.633 61.720 62.300 0.089 0.000 1.059 161 V CB 2.121 34.017 31.823 0.121 0.000 1.079 161 V HN 0.702 nan 8.190 nan 0.000 0.446 162 T N 1.363 116.009 114.554 0.153 0.000 2.876 162 T HA 0.789 5.140 4.350 0.001 0.000 0.289 162 T C -0.445 174.465 174.700 0.350 0.000 1.014 162 T CA -0.299 61.931 62.100 0.216 0.000 0.986 162 T CB 1.560 70.573 68.868 0.242 0.000 1.021 162 T HN 1.575 nan 8.240 nan 0.000 0.458 163 V N -0.836 119.238 119.914 0.266 0.000 3.074 163 V HA 1.026 5.146 4.120 0.001 0.000 0.314 163 V C -0.415 175.622 176.094 -0.094 0.000 1.117 163 V CA -0.804 61.619 62.300 0.206 0.000 1.014 163 V CB 1.907 33.770 31.823 0.067 0.000 1.057 163 V HN 0.948 nan 8.190 nan 0.000 0.438 164 S N 1.329 116.813 115.700 -0.360 0.000 2.537 164 S HA 0.651 5.122 4.470 0.001 0.000 0.271 164 S C -2.465 171.992 174.600 -0.238 0.000 1.148 164 S CA -0.607 57.273 58.200 -0.533 0.000 0.868 164 S CB 2.231 64.621 63.200 -1.349 0.000 1.115 164 S HN 0.673 nan 8.310 nan 0.000 0.461 165 P HA 0.010 nan 4.420 nan 0.000 0.218 165 P C -0.083 177.255 177.300 0.063 0.000 1.148 165 P CA 1.411 64.523 63.100 0.021 0.000 0.822 165 P CB -0.133 31.586 31.700 0.031 0.000 0.784 166 H N -2.449 116.519 119.070 -0.170 0.000 3.222 166 H HA 0.329 4.885 4.556 0.001 0.000 0.315 166 H C -1.301 173.960 175.328 -0.113 0.000 1.116 166 H CA -1.023 54.962 56.048 -0.105 0.000 1.511 166 H CB -0.566 29.185 29.762 -0.018 0.000 2.059 166 H HN -0.323 nan 8.280 nan 0.000 0.420 167 F N 2.801 122.587 119.950 -0.273 0.000 2.471 167 F HA 0.139 4.666 4.527 0.001 0.000 0.353 167 F C 1.885 177.399 175.800 -0.477 0.000 1.113 167 F CA 0.770 58.614 58.000 -0.259 0.000 1.262 167 F CB 1.295 40.225 39.000 -0.117 0.000 1.146 167 F HN 0.698 nan 8.300 nan 0.000 0.578 168 S N 0.159 115.821 115.700 -0.062 0.000 2.461 168 S HA -0.000 4.470 4.470 0.001 0.000 0.228 168 S C 0.123 174.710 174.600 -0.021 0.000 1.005 168 S CA 0.447 58.600 58.200 -0.078 0.000 0.942 168 S CB -0.651 62.545 63.200 -0.006 0.000 0.776 168 S HN 0.764 nan 8.310 nan 0.000 0.514 169 E N -0.148 120.061 120.200 0.015 0.000 2.413 169 E HA 0.563 4.914 4.350 0.001 0.000 0.277 169 E C -1.617 174.952 176.600 -0.052 0.000 0.958 169 E CA -1.162 55.235 56.400 -0.005 0.000 0.779 169 E CB 1.096 30.791 29.700 -0.008 0.000 1.278 169 E HN 0.011 nan 8.360 nan 0.000 0.456 170 I N 2.639 123.172 120.570 -0.062 0.000 2.382 170 I HA 0.212 4.382 4.170 0.001 0.000 0.285 170 I C 0.355 176.412 176.117 -0.100 0.000 1.007 170 I CA -0.570 60.655 61.300 -0.124 0.000 1.142 170 I CB 0.942 38.910 38.000 -0.052 0.000 1.289 170 I HN 0.892 nan 8.210 nan 0.000 0.453 171 T N 2.501 116.973 114.554 -0.136 0.000 3.170 171 T HA 0.428 4.779 4.350 0.001 0.000 0.288 171 T C 0.603 175.251 174.700 -0.087 0.000 0.992 171 T CA -0.324 61.723 62.100 -0.088 0.000 0.909 171 T CB 0.598 69.421 68.868 -0.075 0.000 1.133 171 T HN 0.471 nan 8.240 nan 0.000 0.530 172 R N 0.663 121.096 120.500 -0.112 0.000 2.799 172 R HA 0.710 5.051 4.340 0.001 0.000 0.270 172 R C -0.747 175.512 176.300 -0.068 0.000 1.010 172 R CA -0.527 55.518 56.100 -0.091 0.000 0.916 172 R CB 2.177 32.403 30.300 -0.123 0.000 1.228 172 R HN 0.352 nan 8.270 nan 0.000 0.469 173 S N 0.381 116.059 115.700 -0.037 0.000 2.786 173 S HA 0.713 5.184 4.470 0.001 0.000 0.307 173 S C -0.487 174.115 174.600 0.003 0.000 1.121 173 S CA -0.763 57.429 58.200 -0.013 0.000 0.975 173 S CB 1.409 64.608 63.200 -0.002 0.000 1.220 173 S HN 0.559 nan 8.310 nan 0.000 0.550 174 I N 1.187 121.772 120.570 0.026 0.000 2.656 174 I HA 0.432 4.603 4.170 0.001 0.000 0.292 174 I C -0.220 175.931 176.117 0.057 0.000 1.144 174 I CA -0.506 60.821 61.300 0.046 0.000 1.038 174 I CB 2.304 40.344 38.000 0.067 0.000 1.244 174 I HN 1.045 nan 8.210 nan 0.000 0.420 175 T N 3.088 117.684 114.554 0.070 0.000 2.918 175 T HA 0.272 4.623 4.350 0.001 0.000 0.302 175 T C 1.110 175.876 174.700 0.109 0.000 1.045 175 T CA -0.219 61.936 62.100 0.091 0.000 1.114 175 T CB 1.093 70.028 68.868 0.112 0.000 0.965 175 T HN 0.749 nan 8.240 nan 0.000 0.540 176 R N 0.403 120.971 120.500 0.114 0.000 2.120 176 R HA -0.109 4.231 4.340 0.001 0.000 0.234 176 R C 2.338 178.761 176.300 0.204 0.000 1.123 176 R CA 1.395 57.574 56.100 0.132 0.000 0.975 176 R CB -0.428 29.937 30.300 0.109 0.000 0.866 176 R HN 0.719 nan 8.270 nan 0.000 0.446 177 H N 0.676 119.841 119.070 0.158 0.000 2.319 177 H HA -0.120 4.437 4.556 0.001 0.000 0.299 177 H C 1.512 176.858 175.328 0.030 0.000 1.092 177 H CA 1.518 57.547 56.048 -0.031 0.000 1.302 177 H CB 0.009 29.621 29.762 -0.250 0.000 1.373 177 H HN 0.237 nan 8.280 nan 0.000 0.497 178 D N 0.125 120.628 120.400 0.172 0.000 2.149 178 D HA -0.082 4.558 4.640 0.001 0.000 0.201 178 D C 2.424 178.799 176.300 0.124 0.000 0.972 178 D CA 0.398 54.471 54.000 0.121 0.000 0.835 178 D CB -0.059 40.799 40.800 0.096 0.000 0.966 178 D HN 0.119 nan 8.370 nan 0.000 0.476 179 V N 1.853 121.842 119.914 0.125 0.000 2.287 179 V HA -0.266 3.855 4.120 0.001 0.000 0.248 179 V C 2.641 178.803 176.094 0.114 0.000 1.053 179 V CA 1.907 64.276 62.300 0.114 0.000 1.027 179 V CB -0.858 31.019 31.823 0.090 0.000 0.646 179 V HN 0.166 nan 8.190 nan 0.000 0.447 180 A N -0.387 122.510 122.820 0.128 0.000 1.908 180 A HA -0.264 4.057 4.320 0.001 0.000 0.218 180 A C 2.311 179.964 177.584 0.116 0.000 1.181 180 A CA 2.139 54.251 52.037 0.125 0.000 0.627 180 A CB -0.480 18.628 19.000 0.182 0.000 0.818 180 A HN 0.546 nan 8.150 nan 0.000 0.445 181 K N -0.530 119.941 120.400 0.118 0.000 2.057 181 K HA -0.090 4.230 4.320 0.001 0.000 0.207 181 K C 1.901 178.562 176.600 0.102 0.000 1.049 181 K CA 1.463 57.809 56.287 0.098 0.000 0.931 181 K CB -0.395 32.154 32.500 0.082 0.000 0.714 181 K HN 0.310 nan 8.250 nan 0.000 0.440 182 V N 1.761 121.746 119.914 0.120 0.000 2.287 182 V HA -0.278 3.843 4.120 0.001 0.000 0.248 182 V C 2.176 178.358 176.094 0.146 0.000 1.053 182 V CA 1.764 64.153 62.300 0.148 0.000 1.027 182 V CB -0.411 31.535 31.823 0.206 0.000 0.646 182 V HN 0.271 nan 8.190 nan 0.000 0.447 183 I N 0.477 121.121 120.570 0.124 0.000 2.142 183 I HA -0.252 3.919 4.170 0.001 0.000 0.240 183 I C 2.695 178.860 176.117 0.080 0.000 1.078 183 I CA 1.661 63.019 61.300 0.098 0.000 1.343 183 I CB -0.688 37.349 38.000 0.062 0.000 1.046 183 I HN 0.278 nan 8.210 nan 0.000 0.405 184 A N 0.213 123.084 122.820 0.085 0.000 1.940 184 A HA -0.281 4.040 4.320 0.001 0.000 0.219 184 A C 2.198 179.851 177.584 0.114 0.000 1.176 184 A CA 2.142 54.241 52.037 0.102 0.000 0.631 184 A CB -0.586 18.481 19.000 0.111 0.000 0.814 184 A HN 0.441 nan 8.150 nan 0.000 0.446 185 E N -0.075 120.184 120.200 0.098 0.000 2.106 185 E HA -0.136 4.215 4.350 0.001 0.000 0.192 185 E C 1.551 178.197 176.600 0.078 0.000 0.984 185 E CA 1.535 57.987 56.400 0.088 0.000 0.806 185 E CB -0.245 29.501 29.700 0.076 0.000 0.750 185 E HN 0.651 nan 8.360 nan 0.000 0.458 186 L N -2.166 119.097 121.223 0.067 0.000 2.640 186 L HA 0.318 4.659 4.340 0.001 0.000 0.230 186 L C 1.894 178.768 176.870 0.007 0.000 1.123 186 L CA 0.315 55.170 54.840 0.025 0.000 0.900 186 L CB -0.384 41.697 42.059 0.037 0.000 1.146 186 L HN -0.045 nan 8.230 nan 0.000 0.484 187 V N 2.224 122.144 119.914 0.009 0.000 2.392 187 V HA -0.230 3.891 4.120 0.001 0.000 0.249 187 V C 1.656 177.711 176.094 -0.065 0.000 1.059 187 V CA 2.480 64.749 62.300 -0.052 0.000 1.051 187 V CB -0.379 31.364 31.823 -0.133 0.000 0.658 187 V HN 0.862 nan 8.190 nan 0.000 0.455 188 D N -1.721 118.668 120.400 -0.017 0.000 2.402 188 D HA 0.060 4.701 4.640 0.001 0.000 0.216 188 D C 0.415 176.730 176.300 0.025 0.000 1.128 188 D CA -0.133 53.874 54.000 0.013 0.000 0.833 188 D CB -0.197 40.664 40.800 0.102 0.000 0.971 188 D HN 0.379 nan 8.370 nan 0.000 0.503 189 Q N 1.105 120.898 119.800 -0.012 0.000 2.390 189 Q HA 0.206 4.547 4.340 0.001 0.000 0.249 189 Q C 0.824 176.761 176.000 -0.105 0.000 0.996 189 Q CA -0.025 55.749 55.803 -0.049 0.000 0.899 189 Q CB 1.631 30.284 28.738 -0.141 0.000 1.216 189 Q HN 0.370 nan 8.270 nan 0.000 0.465 190 Q N 1.080 120.873 119.800 -0.012 0.000 2.170 190 Q HA -0.179 4.161 4.340 0.001 0.000 0.203 190 Q C 1.564 177.553 176.000 -0.018 0.000 0.976 190 Q CA 1.360 57.159 55.803 -0.008 0.000 0.858 190 Q CB -0.010 28.747 28.738 0.031 0.000 0.907 190 Q HN 0.709 nan 8.270 nan 0.000 0.433 191 H N -0.419 118.642 119.070 -0.014 0.000 2.561 191 H HA 0.006 4.562 4.556 0.001 0.000 0.278 191 H C 1.386 176.697 175.328 -0.030 0.000 1.014 191 H CA 1.540 57.573 56.048 -0.024 0.000 1.211 191 H CB -0.044 29.704 29.762 -0.023 0.000 1.365 191 H HN 0.235 nan 8.280 nan 0.000 0.594 192 T N -1.285 113.026 114.554 -0.405 0.000 3.086 192 T HA 0.228 4.579 4.350 0.001 0.000 0.250 192 T C 0.968 175.587 174.700 -0.135 0.000 1.074 192 T CA -0.460 61.473 62.100 -0.279 0.000 0.988 192 T CB -0.360 68.338 68.868 -0.284 0.000 0.988 192 T HN 0.153 nan 8.240 nan 0.000 0.530 193 I N 2.306 122.794 120.570 -0.136 0.000 2.683 193 I HA 0.333 4.503 4.170 0.001 0.000 0.286 193 I C 1.631 177.588 176.117 -0.266 0.000 1.175 193 I CA 1.228 62.423 61.300 -0.175 0.000 1.429 193 I CB 0.208 38.132 38.000 -0.126 0.000 1.371 193 I HN 0.529 nan 8.210 nan 0.000 0.569 194 G N 4.338 112.794 108.800 -0.573 0.000 2.162 194 G HA2 -0.229 3.732 3.960 0.001 0.000 0.260 194 G HA3 -0.229 3.732 3.960 0.001 0.000 0.260 194 G C 0.192 174.909 174.900 -0.305 0.000 0.976 194 G CA -0.348 44.313 45.100 -0.732 0.000 0.655 194 G HN 0.503 nan 8.290 nan 0.000 0.533 195 K N 1.179 121.502 120.400 -0.127 0.000 2.201 195 K HA 0.551 4.872 4.320 0.001 0.000 0.278 195 K C -0.249 176.500 176.600 0.249 0.000 1.027 195 K CA -0.054 56.292 56.287 0.099 0.000 0.909 195 K CB 1.489 34.067 32.500 0.130 0.000 1.062 195 K HN 0.136 nan 8.250 nan 0.000 0.465 196 T N 4.206 118.911 114.554 0.252 0.000 2.792 196 T HA 0.624 4.975 4.350 0.001 0.000 0.280 196 T C -0.523 174.317 174.700 0.233 0.000 0.990 196 T CA -0.656 61.563 62.100 0.197 0.000 0.960 196 T CB 0.123 69.072 68.868 0.135 0.000 0.939 196 T HN 0.469 nan 8.240 nan 0.000 0.439 197 F N -0.130 119.855 119.950 0.059 0.000 2.631 197 F HA 0.752 5.279 4.527 0.001 0.000 0.308 197 F C -0.678 175.159 175.800 0.062 0.000 1.097 197 F CA -1.326 56.693 58.000 0.032 0.000 0.952 197 F CB 1.260 40.269 39.000 0.014 0.000 1.307 197 F HN 0.316 nan 8.300 nan 0.000 0.450 198 E N 1.300 121.576 120.200 0.126 0.000 2.277 198 E HA 0.602 4.953 4.350 0.001 0.000 0.274 198 E C -1.474 175.370 176.600 0.408 0.000 1.022 198 E CA -1.227 55.282 56.400 0.181 0.000 0.853 198 E CB 2.674 32.538 29.700 0.272 0.000 1.086 198 E HN 0.563 nan 8.360 nan 0.000 0.397 199 V N 4.778 124.916 119.914 0.374 0.000 2.623 199 V HA 0.436 4.557 4.120 0.001 0.000 0.304 199 V C -1.351 174.904 176.094 0.268 0.000 1.054 199 V CA -0.438 62.100 62.300 0.397 0.000 0.882 199 V CB 1.022 33.078 31.823 0.388 0.000 1.002 199 V HN 0.538 nan 8.190 nan 0.000 0.424 200 L N 4.472 125.828 121.223 0.223 0.000 2.279 200 L HA 0.613 4.953 4.340 0.001 0.000 0.262 200 L C 0.153 177.065 176.870 0.070 0.000 1.019 200 L CA -0.932 53.943 54.840 0.059 0.000 0.823 200 L CB 2.186 44.162 42.059 -0.139 0.000 1.358 200 L HN 0.567 nan 8.230 nan 0.000 0.432 201 N N -0.616 118.104 118.700 0.033 0.000 2.453 201 N HA 0.486 5.226 4.740 0.001 0.000 0.253 201 N C 0.010 175.532 175.510 0.020 0.000 1.252 201 N CA 0.781 53.852 53.050 0.035 0.000 0.917 201 N CB 1.083 39.584 38.487 0.024 0.000 1.117 201 N HN 0.785 nan 8.380 nan 0.000 0.442 202 G N -0.069 108.750 108.800 0.031 0.000 2.635 202 G HA2 0.072 4.032 3.960 0.001 0.000 0.194 202 G HA3 0.072 4.032 3.960 0.001 0.000 0.194 202 G C -0.841 174.076 174.900 0.028 0.000 1.198 202 G CA -0.278 44.839 45.100 0.029 0.000 0.972 202 G HN 0.469 nan 8.290 nan 0.000 0.520 203 D N 0.271 120.690 120.400 0.033 0.000 2.474 203 D HA 0.233 4.874 4.640 0.001 0.000 0.213 203 D C 0.215 176.529 176.300 0.025 0.000 1.120 203 D CA 0.547 54.561 54.000 0.024 0.000 0.836 203 D CB 1.076 41.889 40.800 0.021 0.000 1.019 203 D HN 0.204 nan 8.370 nan 0.000 0.507 204 T N 2.510 117.084 114.554 0.033 0.000 2.767 204 T HA 0.384 4.735 4.350 0.001 0.000 0.284 204 T C -2.613 172.104 174.700 0.027 0.000 0.973 204 T CA -1.552 60.564 62.100 0.028 0.000 0.996 204 T CB 2.155 71.041 68.868 0.030 0.000 0.927 204 T HN -0.193 nan 8.240 nan 0.000 0.456 205 P HA 0.154 nan 4.420 nan 0.000 0.264 205 P C 0.842 178.157 177.300 0.024 0.000 1.183 205 P CA -0.047 63.064 63.100 0.019 0.000 0.763 205 P CB 0.417 32.124 31.700 0.012 0.000 0.807 206 I N 2.464 123.053 120.570 0.032 0.000 2.194 206 I HA -0.345 3.826 4.170 0.001 0.000 0.246 206 I C 2.212 178.349 176.117 0.033 0.000 1.093 206 I CA 2.025 63.350 61.300 0.041 0.000 1.355 206 I CB -0.593 37.439 38.000 0.054 0.000 1.046 206 I HN 0.407 nan 8.210 nan 0.000 0.413 207 A N 0.559 123.397 122.820 0.029 0.000 1.883 207 A HA -0.293 4.028 4.320 0.001 0.000 0.217 207 A C 2.395 179.993 177.584 0.023 0.000 1.186 207 A CA 2.165 54.220 52.037 0.029 0.000 0.624 207 A CB -0.568 18.446 19.000 0.023 0.000 0.822 207 A HN 0.400 nan 8.150 nan 0.000 0.444 208 K N -0.456 119.952 120.400 0.014 0.000 2.097 208 K HA -0.053 4.268 4.320 0.001 0.000 0.205 208 K C 1.793 178.393 176.600 -0.001 0.000 1.050 208 K CA 1.357 57.647 56.287 0.005 0.000 0.938 208 K CB -0.237 32.265 32.500 0.002 0.000 0.718 208 K HN 0.203 nan 8.250 nan 0.000 0.442 209 V N 0.797 120.710 119.914 -0.002 0.000 2.332 209 V HA -0.232 3.889 4.120 0.001 0.000 0.248 209 V C 2.251 178.313 176.094 -0.053 0.000 1.055 209 V CA 1.572 63.856 62.300 -0.027 0.000 1.038 209 V CB -0.073 31.741 31.823 -0.015 0.000 0.651 209 V HN 0.188 nan 8.190 nan 0.000 0.450 210 V N -0.446 119.456 119.914 -0.021 0.000 2.453 210 V HA -0.220 3.900 4.120 0.001 0.000 0.247 210 V C 2.328 178.514 176.094 0.154 0.000 1.048 210 V CA 1.770 64.071 62.300 0.000 0.000 1.049 210 V CB -0.626 31.209 31.823 0.020 0.000 0.672 210 V HN 0.612 nan 8.190 nan 0.000 0.457 211 E N -0.111 120.148 120.200 0.098 0.000 2.171 211 E HA -0.268 4.083 4.350 0.001 0.000 0.197 211 E C 2.042 178.619 176.600 -0.040 0.000 0.997 211 E CA 1.313 57.728 56.400 0.026 0.000 0.810 211 E CB -0.080 29.604 29.700 -0.026 0.000 0.738 211 E HN 0.670 nan 8.360 nan 0.000 0.467 212 Q N -0.212 119.586 119.800 -0.003 0.000 2.282 212 Q HA 0.169 4.509 4.340 0.001 0.000 0.206 212 Q C 0.504 176.496 176.000 -0.014 0.000 0.878 212 Q CA -0.258 55.526 55.803 -0.031 0.000 0.944 212 Q CB 0.616 29.333 28.738 -0.036 0.000 1.100 212 Q HN 0.228 nan 8.270 nan 0.000 0.509 213 L N 0.000 121.234 121.223 0.018 0.000 2.949 213 L HA 0.000 4.341 4.340 0.001 0.000 0.249 213 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 213 L CB 0.000 41.933 42.059 -0.210 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502