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 1yhe_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 2 H N 5.689 124.733 119.070 -0.044 0.000 3.289 2 H HA 0.322 4.877 4.556 -0.002 0.000 0.248 2 H C -1.242 174.058 175.328 -0.046 0.000 1.175 2 H CA 0.356 56.380 56.048 -0.040 0.000 1.496 2 H CB 0.599 30.342 29.762 -0.031 0.000 1.571 2 H HN 0.425 nan 8.280 nan 0.000 0.495 3 L N 5.086 126.123 121.223 -0.311 0.000 2.381 3 L HA 0.140 4.479 4.340 -0.002 0.000 0.274 3 L C 0.503 177.184 176.870 -0.316 0.000 0.988 3 L CA -0.500 54.183 54.840 -0.262 0.000 0.824 3 L CB 1.938 43.892 42.059 -0.175 0.000 1.263 3 L HN 0.650 nan 8.230 nan 0.000 0.410 4 T N 1.798 116.190 114.554 -0.271 0.000 2.802 4 T HA 0.222 4.570 4.350 -0.002 0.000 0.305 4 T C -1.693 172.921 174.700 -0.144 0.000 1.053 4 T CA -0.862 61.116 62.100 -0.204 0.000 1.058 4 T CB 0.693 69.484 68.868 -0.130 0.000 0.988 4 T HN 0.548 nan 8.240 nan 0.000 0.539 5 P HA -0.076 nan 4.420 nan 0.000 0.217 5 P C 1.357 178.613 177.300 -0.073 0.000 1.150 5 P CA 1.000 64.049 63.100 -0.086 0.000 0.832 5 P CB 0.125 31.786 31.700 -0.065 0.000 0.787 6 E N 0.269 120.429 120.200 -0.065 0.000 2.152 6 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 6 E C 2.038 178.601 176.600 -0.062 0.000 0.983 6 E CA 0.828 57.197 56.400 -0.053 0.000 0.818 6 E CB -0.175 29.500 29.700 -0.041 0.000 0.758 6 E HN 0.436 nan 8.360 nan 0.000 0.467 7 E N 0.546 120.698 120.200 -0.081 0.000 2.047 7 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 7 E C 2.086 178.617 176.600 -0.115 0.000 0.987 7 E CA 1.089 57.431 56.400 -0.096 0.000 0.799 7 E CB -0.030 29.603 29.700 -0.112 0.000 0.752 7 E HN 0.032 nan 8.360 nan 0.000 0.449 8 K N 0.835 121.164 120.400 -0.118 0.000 2.147 8 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 8 K C 2.230 178.776 176.600 -0.091 0.000 1.049 8 K CA 1.593 57.806 56.287 -0.124 0.000 0.936 8 K CB -0.058 32.371 32.500 -0.118 0.000 0.722 8 K HN 0.062 nan 8.250 nan 0.000 0.446 9 S N -0.330 115.331 115.700 -0.064 0.000 2.414 9 S HA 0.031 4.499 4.470 -0.002 0.000 0.227 9 S C 2.113 176.703 174.600 -0.015 0.000 1.022 9 S CA 0.571 58.750 58.200 -0.035 0.000 0.958 9 S CB -0.090 63.093 63.200 -0.029 0.000 0.797 9 S HN 0.375 nan 8.310 nan 0.000 0.493 10 A N 1.528 124.333 122.820 -0.025 0.000 1.873 10 A HA 0.111 4.430 4.320 -0.002 0.000 0.215 10 A C 2.399 180.010 177.584 0.045 0.000 1.186 10 A CA 1.566 53.606 52.037 0.005 0.000 0.616 10 A CB -1.205 17.789 19.000 -0.010 0.000 0.823 10 A HN 0.446 nan 8.150 nan 0.000 0.442 11 V N -0.213 119.670 119.914 -0.051 0.000 2.255 11 V HA -0.260 3.858 4.120 -0.002 0.000 0.247 11 V C 2.786 178.947 176.094 0.112 0.000 1.051 11 V CA 2.629 64.854 62.300 -0.125 0.000 1.018 11 V CB -1.181 30.389 31.823 -0.421 0.000 0.641 11 V HN 0.612 nan 8.190 nan 0.000 0.445 12 T N -0.050 114.535 114.554 0.052 0.000 2.821 12 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 12 T C 2.019 176.816 174.700 0.163 0.000 1.046 12 T CA 1.363 63.535 62.100 0.121 0.000 1.139 12 T CB -0.417 68.473 68.868 0.037 0.000 0.871 12 T HN 0.574 nan 8.240 nan 0.000 0.454 13 A N 1.567 124.450 122.820 0.105 0.000 1.849 13 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 13 A C 2.239 179.883 177.584 0.100 0.000 1.202 13 A CA 1.649 53.736 52.037 0.083 0.000 0.629 13 A CB -1.101 17.927 19.000 0.048 0.000 0.834 13 A HN 0.399 nan 8.150 nan 0.000 0.447 14 L N -1.379 119.915 121.223 0.119 0.000 2.046 14 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 14 L C 2.347 179.292 176.870 0.125 0.000 1.077 14 L CA 1.818 56.665 54.840 0.012 0.000 0.747 14 L CB -0.499 41.581 42.059 0.034 0.000 0.896 14 L HN 0.700 nan 8.230 nan 0.000 0.432 15 W N 0.058 121.439 121.300 0.135 0.000 2.392 15 W HA -0.132 4.527 4.660 -0.002 0.000 0.279 15 W C 1.883 178.482 176.519 0.134 0.000 1.225 15 W CA 1.146 58.599 57.345 0.181 0.000 1.233 15 W CB -0.258 29.339 29.460 0.227 0.000 1.122 15 W HN 0.379 nan 8.180 nan 0.000 0.561 16 G N 0.495 109.406 108.800 0.184 0.000 2.509 16 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 16 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 16 G C 1.476 176.394 174.900 0.030 0.000 1.124 16 G CA 0.499 45.654 45.100 0.093 0.000 0.776 16 G HN 0.245 nan 8.290 nan 0.000 0.547 17 K N -0.158 120.270 120.400 0.046 0.000 2.379 17 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 17 K C 0.256 176.911 176.600 0.091 0.000 1.031 17 K CA -0.266 56.090 56.287 0.114 0.000 1.037 17 K CB 0.767 33.423 32.500 0.259 0.000 0.824 17 K HN 0.124 nan 8.250 nan 0.000 0.516 18 V N 3.112 122.964 119.914 -0.102 0.000 2.572 18 V HA -0.023 4.095 4.120 -0.002 0.000 0.291 18 V C 0.278 176.211 176.094 -0.268 0.000 1.039 18 V CA -0.582 61.549 62.300 -0.282 0.000 1.055 18 V CB 0.755 32.052 31.823 -0.878 0.000 0.969 18 V HN 0.238 nan 8.190 nan 0.000 0.482 19 N N 4.494 123.076 118.700 -0.197 0.000 2.521 19 N HA 0.074 4.813 4.740 -0.002 0.000 0.236 19 N C 0.854 176.266 175.510 -0.162 0.000 1.067 19 N CA 0.005 52.972 53.050 -0.138 0.000 0.939 19 N CB 1.383 39.820 38.487 -0.084 0.000 1.201 19 N HN 0.545 nan 8.380 nan 0.000 0.511 20 V N 1.189 121.014 119.914 -0.150 0.000 2.407 20 V HA -0.163 3.955 4.120 -0.002 0.000 0.248 20 V C 1.399 177.465 176.094 -0.048 0.000 1.055 20 V CA 1.595 63.833 62.300 -0.103 0.000 1.049 20 V CB -0.429 31.406 31.823 0.019 0.000 0.662 20 V HN 0.318 nan 8.190 nan 0.000 0.455 21 D N 0.863 121.245 120.400 -0.031 0.000 2.108 21 D HA -0.240 4.399 4.640 -0.002 0.000 0.190 21 D C 2.210 178.492 176.300 -0.031 0.000 0.995 21 D CA 2.358 56.348 54.000 -0.018 0.000 0.834 21 D CB -0.450 40.343 40.800 -0.013 0.000 0.967 21 D HN 0.837 nan 8.370 nan 0.000 0.446 22 E N 0.471 120.647 120.200 -0.040 0.000 2.077 22 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 22 E C 2.010 178.572 176.600 -0.063 0.000 0.989 22 E CA 0.969 57.351 56.400 -0.031 0.000 0.800 22 E CB -0.012 29.684 29.700 -0.006 0.000 0.746 22 E HN 0.067 nan 8.360 nan 0.000 0.452 23 V N 1.014 120.846 119.914 -0.137 0.000 2.515 23 V HA -0.122 3.997 4.120 -0.002 0.000 0.250 23 V C 2.419 178.431 176.094 -0.138 0.000 1.058 23 V CA 1.725 63.886 62.300 -0.231 0.000 1.064 23 V CB -0.593 31.020 31.823 -0.351 0.000 0.675 23 V HN 0.532 nan 8.190 nan 0.000 0.461 24 G N 0.146 108.898 108.800 -0.080 0.000 2.402 24 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.216 24 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.216 24 G C 1.635 176.511 174.900 -0.040 0.000 1.162 24 G CA 0.883 45.956 45.100 -0.044 0.000 0.777 24 G HN 0.559 nan 8.290 nan 0.000 0.539 25 G N 0.281 109.062 108.800 -0.033 0.000 2.421 25 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.216 25 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.216 25 G C 1.617 176.500 174.900 -0.029 0.000 1.171 25 G CA 1.006 46.092 45.100 -0.023 0.000 0.775 25 G HN 0.402 nan 8.290 nan 0.000 0.543 26 E N 0.510 120.688 120.200 -0.036 0.000 2.110 26 E HA -0.087 4.261 4.350 -0.002 0.000 0.193 26 E C 2.925 179.495 176.600 -0.050 0.000 0.988 26 E CA 0.982 57.362 56.400 -0.033 0.000 0.804 26 E CB -0.161 29.534 29.700 -0.010 0.000 0.745 26 E HN 0.371 nan 8.360 nan 0.000 0.458 27 A N 0.929 123.709 122.820 -0.066 0.000 1.897 27 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 27 A C 2.157 179.720 177.584 -0.036 0.000 1.181 27 A CA 0.889 52.890 52.037 -0.060 0.000 0.620 27 A CB -0.475 18.476 19.000 -0.082 0.000 0.821 27 A HN 0.234 nan 8.150 nan 0.000 0.443 28 L N 0.052 121.255 121.223 -0.033 0.000 2.056 28 L HA 0.059 4.398 4.340 -0.002 0.000 0.207 28 L C 2.391 179.230 176.870 -0.051 0.000 1.078 28 L CA 2.167 56.989 54.840 -0.030 0.000 0.749 28 L CB -0.990 41.056 42.059 -0.021 0.000 0.901 28 L HN 0.299 nan 8.230 nan 0.000 0.433 29 G N -0.706 108.067 108.800 -0.045 0.000 2.459 29 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.217 29 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.217 29 G C 1.780 176.649 174.900 -0.052 0.000 1.183 29 G CA 0.855 45.927 45.100 -0.046 0.000 0.776 29 G HN 0.367 nan 8.290 nan 0.000 0.552 30 R N -0.584 119.885 120.500 -0.052 0.000 2.096 30 R HA -0.004 4.334 4.340 -0.002 0.000 0.235 30 R C 2.529 178.799 176.300 -0.050 0.000 1.127 30 R CA 1.075 57.136 56.100 -0.065 0.000 0.968 30 R CB -0.483 29.777 30.300 -0.067 0.000 0.861 30 R HN 0.383 nan 8.270 nan 0.000 0.440 31 L N 1.131 122.352 121.223 -0.004 0.000 2.013 31 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 31 L C 1.882 178.754 176.870 0.003 0.000 1.073 31 L CA 1.774 56.650 54.840 0.061 0.000 0.753 31 L CB -0.266 41.827 42.059 0.057 0.000 0.890 31 L HN 0.148 nan 8.230 nan 0.000 0.432 32 L N -1.944 119.257 121.223 -0.037 0.000 2.217 32 L HA -0.117 4.221 4.340 -0.002 0.000 0.211 32 L C 2.253 179.075 176.870 -0.079 0.000 1.107 32 L CA 0.497 55.309 54.840 -0.047 0.000 0.783 32 L CB -0.499 41.532 42.059 -0.047 0.000 0.919 32 L HN 0.150 nan 8.230 nan 0.000 0.442 33 V N -1.089 118.766 119.914 -0.098 0.000 2.379 33 V HA -0.125 3.994 4.120 -0.002 0.000 0.243 33 V C 2.291 178.266 176.094 -0.199 0.000 1.035 33 V CA 0.972 63.202 62.300 -0.118 0.000 1.035 33 V CB 0.288 32.050 31.823 -0.101 0.000 0.673 33 V HN 0.139 nan 8.190 nan 0.000 0.457 34 V N -1.358 118.375 119.914 -0.301 0.000 2.453 34 V HA -0.107 4.012 4.120 -0.002 0.000 0.247 34 V C 0.898 176.481 176.094 -0.852 0.000 1.048 34 V CA 1.319 63.283 62.300 -0.560 0.000 1.049 34 V CB -0.547 30.858 31.823 -0.697 0.000 0.672 34 V HN 0.610 nan 8.190 nan 0.000 0.457 35 Y N -0.410 119.646 120.300 -0.406 0.000 2.726 35 Y HA 0.389 4.938 4.550 -0.003 0.000 0.367 35 Y C -1.794 173.582 175.900 -0.873 0.000 1.038 35 Y CA -2.994 54.533 58.100 -0.955 0.000 1.174 35 Y CB 0.072 37.933 38.460 -0.999 0.000 1.265 35 Y HN 0.224 nan 8.280 nan 0.000 0.622 36 P HA -0.202 nan 4.420 nan 0.000 0.220 36 P C 1.206 178.514 177.300 0.012 0.000 1.144 36 P CA 1.628 64.668 63.100 -0.101 0.000 0.800 36 P CB -0.117 31.596 31.700 0.021 0.000 0.772 37 W N 0.099 121.453 121.300 0.090 0.000 2.421 37 W HA -0.107 4.551 4.660 -0.003 0.000 0.270 37 W C 1.564 178.118 176.519 0.059 0.000 1.233 37 W CA 1.417 58.792 57.345 0.050 0.000 1.226 37 W CB -2.527 26.956 29.460 0.038 0.000 1.121 37 W HN -0.053 nan 8.180 nan 0.000 0.579 38 T N -1.479 113.031 114.554 -0.072 0.000 3.051 38 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 38 T C 1.482 176.342 174.700 0.265 0.000 1.127 38 T CA 1.408 63.605 62.100 0.161 0.000 1.107 38 T CB -0.564 68.384 68.868 0.133 0.000 0.898 38 T HN 0.466 nan 8.240 nan 0.000 0.517 39 Q N 1.095 120.989 119.800 0.156 0.000 2.439 39 Q HA -0.088 4.251 4.340 -0.002 0.000 0.211 39 Q C 2.474 178.515 176.000 0.069 0.000 0.978 39 Q CA 0.979 56.896 55.803 0.189 0.000 0.897 39 Q CB -0.329 28.469 28.738 0.100 0.000 0.956 39 Q HN 0.768 nan 8.270 nan 0.000 0.483 40 R N -0.260 120.165 120.500 -0.125 0.000 2.249 40 R HA -0.130 4.209 4.340 -0.002 0.000 0.230 40 R C 0.805 176.778 176.300 -0.545 0.000 1.121 40 R CA 1.286 57.169 56.100 -0.362 0.000 0.997 40 R CB -0.258 29.727 30.300 -0.526 0.000 0.867 40 R HN 0.185 nan 8.270 nan 0.000 0.465 41 F N -0.396 119.394 119.950 -0.267 0.000 2.749 41 F HA 0.265 4.793 4.527 0.000 0.000 0.300 41 F C 0.359 175.572 175.800 -0.978 0.000 1.103 41 F CA -0.153 57.457 58.000 -0.650 0.000 1.342 41 F CB 0.384 38.824 39.000 -0.933 0.000 1.098 41 F HN -0.122 nan 8.300 nan 0.000 0.586 42 F N -0.033 119.816 119.950 -0.168 0.000 2.881 42 F HA 0.210 4.735 4.527 -0.003 0.000 0.343 42 F C 1.562 177.212 175.800 -0.250 0.000 1.233 42 F CA -0.855 56.862 58.000 -0.473 0.000 1.262 42 F CB -0.607 37.982 39.000 -0.685 0.000 0.980 42 F HN 0.023 nan 8.300 nan 0.000 0.506 43 E N -0.434 119.748 120.200 -0.031 0.000 2.204 43 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 43 E C 1.773 178.430 176.600 0.094 0.000 0.989 43 E CA 1.434 57.855 56.400 0.035 0.000 0.824 43 E CB -0.260 29.440 29.700 0.001 0.000 0.756 43 E HN 0.373 nan 8.360 nan 0.000 0.477 44 S N -0.175 115.589 115.700 0.108 0.000 2.603 44 S HA -0.004 4.465 4.470 -0.002 0.000 0.229 44 S C 1.116 175.949 174.600 0.389 0.000 0.972 44 S CA -0.106 58.211 58.200 0.196 0.000 0.935 44 S CB -0.355 62.954 63.200 0.182 0.000 0.769 44 S HN 0.158 nan 8.310 nan 0.000 0.536 45 F N 2.521 122.530 119.950 0.097 0.000 2.797 45 F HA 0.402 4.928 4.527 -0.002 0.000 0.302 45 F C 1.937 177.767 175.800 0.052 0.000 1.130 45 F CA -0.522 57.526 58.000 0.081 0.000 1.387 45 F CB -0.606 38.453 39.000 0.100 0.000 1.107 45 F HN 0.482 nan 8.300 nan 0.000 0.577 46 G N 0.216 109.149 108.800 0.221 0.000 2.496 46 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.243 46 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.243 46 G C -0.624 174.340 174.900 0.107 0.000 1.176 46 G CA -0.236 44.940 45.100 0.125 0.000 0.940 46 G HN 0.202 nan 8.290 nan 0.000 0.573 47 D N 1.260 121.705 120.400 0.075 0.000 2.358 47 D HA 0.466 5.105 4.640 -0.002 0.000 0.258 47 D C 1.096 177.433 176.300 0.061 0.000 1.223 47 D CA 0.160 54.194 54.000 0.056 0.000 0.886 47 D CB 0.180 41.002 40.800 0.036 0.000 1.120 47 D HN 0.481 nan 8.370 nan 0.000 0.482 48 L N 2.976 124.234 121.223 0.058 0.000 3.366 48 L HA 0.093 4.432 4.340 -0.002 0.000 0.304 48 L C 1.607 178.495 176.870 0.031 0.000 1.292 48 L CA -0.162 54.709 54.840 0.050 0.000 1.012 48 L CB 0.293 42.394 42.059 0.070 0.000 1.414 48 L HN 0.337 nan 8.230 nan 0.000 0.603 49 S N -1.757 113.958 115.700 0.025 0.000 2.470 49 S HA 0.025 4.494 4.470 -0.002 0.000 0.225 49 S C 1.000 175.605 174.600 0.008 0.000 1.006 49 S CA 0.581 58.792 58.200 0.017 0.000 0.934 49 S CB -0.226 62.984 63.200 0.017 0.000 0.778 49 S HN 0.479 nan 8.310 nan 0.000 0.517 50 T N -2.894 111.662 114.554 0.004 0.000 2.865 50 T HA 0.587 4.935 4.350 -0.002 0.000 0.294 50 T C -2.750 171.944 174.700 -0.011 0.000 1.119 50 T CA -1.762 60.335 62.100 -0.005 0.000 1.007 50 T CB 1.418 70.283 68.868 -0.005 0.000 1.225 50 T HN -0.235 nan 8.240 nan 0.000 0.515 51 P HA -0.059 nan 4.420 nan 0.000 0.214 51 P C 0.967 178.253 177.300 -0.022 0.000 1.163 51 P CA 1.205 64.288 63.100 -0.028 0.000 0.889 51 P CB -0.059 31.619 31.700 -0.035 0.000 0.790 52 D N -0.709 119.680 120.400 -0.018 0.000 2.149 52 D HA -0.147 4.491 4.640 -0.002 0.000 0.198 52 D C 2.000 178.294 176.300 -0.009 0.000 0.990 52 D CA 1.632 55.623 54.000 -0.015 0.000 0.839 52 D CB -0.919 39.873 40.800 -0.013 0.000 0.948 52 D HN 0.075 nan 8.370 nan 0.000 0.460 53 A N 0.654 123.471 122.820 -0.004 0.000 1.883 53 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 53 A C 2.566 180.155 177.584 0.007 0.000 1.186 53 A CA 1.548 53.588 52.037 0.004 0.000 0.624 53 A CB -0.816 18.190 19.000 0.010 0.000 0.822 53 A HN 0.160 nan 8.150 nan 0.000 0.444 54 V N -0.147 119.769 119.914 0.004 0.000 2.244 54 V HA -0.262 3.857 4.120 -0.002 0.000 0.244 54 V C 2.672 178.763 176.094 -0.006 0.000 1.042 54 V CA 2.026 64.328 62.300 0.004 0.000 1.006 54 V CB -0.651 31.166 31.823 -0.010 0.000 0.641 54 V HN 0.502 nan 8.190 nan 0.000 0.446 55 M N 0.516 120.107 119.600 -0.016 0.000 2.213 55 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 55 M C 2.059 178.350 176.300 -0.016 0.000 1.062 55 M CA 1.891 57.179 55.300 -0.020 0.000 1.105 55 M CB -1.610 30.975 32.600 -0.024 0.000 1.385 55 M HN 0.448 nan 8.290 nan 0.000 0.417 56 G N -0.334 108.458 108.800 -0.014 0.000 3.088 56 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.217 56 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.217 56 G C 0.615 175.505 174.900 -0.017 0.000 1.159 56 G CA -0.293 44.798 45.100 -0.015 0.000 0.760 56 G HN 0.384 nan 8.290 nan 0.000 0.550 57 N N 1.571 120.263 118.700 -0.013 0.000 2.414 57 N HA 0.045 4.784 4.740 -0.002 0.000 0.268 57 N C -1.340 174.141 175.510 -0.048 0.000 1.286 57 N CA -1.169 51.869 53.050 -0.020 0.000 0.896 57 N CB 1.918 40.409 38.487 0.006 0.000 1.093 57 N HN -0.038 nan 8.380 nan 0.000 0.480 58 P HA -0.091 nan 4.420 nan 0.000 0.220 58 P C 0.812 178.035 177.300 -0.128 0.000 1.148 58 P CA 1.306 64.361 63.100 -0.074 0.000 0.803 58 P CB 0.365 32.028 31.700 -0.062 0.000 0.782 59 K N -0.531 119.737 120.400 -0.219 0.000 2.103 59 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 59 K C 1.984 178.307 176.600 -0.462 0.000 1.052 59 K CA 0.922 56.927 56.287 -0.471 0.000 0.945 59 K CB -0.651 31.396 32.500 -0.754 0.000 0.722 59 K HN 0.025 nan 8.250 nan 0.000 0.443 60 V N 1.979 121.777 119.914 -0.192 0.000 2.358 60 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 60 V C 2.093 178.195 176.094 0.013 0.000 1.047 60 V CA 1.693 64.003 62.300 0.016 0.000 1.035 60 V CB -0.323 31.521 31.823 0.035 0.000 0.658 60 V HN 0.286 nan 8.190 nan 0.000 0.452 61 K N 0.199 120.583 120.400 -0.027 0.000 2.026 61 K HA -0.128 4.190 4.320 -0.002 0.000 0.208 61 K C 2.310 178.908 176.600 -0.003 0.000 1.048 61 K CA 1.526 57.804 56.287 -0.015 0.000 0.929 61 K CB -0.435 32.050 32.500 -0.025 0.000 0.713 61 K HN 0.463 nan 8.250 nan 0.000 0.439 62 A N 0.817 123.626 122.820 -0.018 0.000 1.902 62 A HA -0.217 4.101 4.320 -0.002 0.000 0.217 62 A C 1.938 179.567 177.584 0.075 0.000 1.181 62 A CA 1.754 53.796 52.037 0.009 0.000 0.623 62 A CB -0.721 18.267 19.000 -0.019 0.000 0.818 62 A HN 0.345 nan 8.150 nan 0.000 0.443 63 H N -0.289 118.784 119.070 0.005 0.000 2.389 63 H HA -0.003 4.552 4.556 -0.002 0.000 0.299 63 H C 2.199 177.594 175.328 0.111 0.000 1.081 63 H CA 1.596 57.718 56.048 0.122 0.000 1.345 63 H CB -0.574 29.369 29.762 0.301 0.000 1.393 63 H HN 0.351 nan 8.280 nan 0.000 0.520 64 G N 0.478 109.300 108.800 0.037 0.000 2.469 64 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.219 64 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.219 64 G C 1.704 176.589 174.900 -0.024 0.000 1.150 64 G CA 1.024 46.114 45.100 -0.017 0.000 0.763 64 G HN 0.493 nan 8.290 nan 0.000 0.561 65 K N 0.577 120.975 120.400 -0.004 0.000 2.148 65 K HA -0.050 4.269 4.320 -0.002 0.000 0.204 65 K C 2.361 178.977 176.600 0.027 0.000 1.050 65 K CA 1.461 57.758 56.287 0.016 0.000 0.942 65 K CB -0.200 32.312 32.500 0.019 0.000 0.724 65 K HN 0.307 nan 8.250 nan 0.000 0.446 66 K N 0.414 120.809 120.400 -0.007 0.000 2.057 66 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 66 K C 1.891 178.494 176.600 0.004 0.000 1.050 66 K CA 1.331 57.618 56.287 0.000 0.000 0.935 66 K CB 0.072 32.564 32.500 -0.014 0.000 0.715 66 K HN 0.017 nan 8.250 nan 0.000 0.439 67 V N 1.738 121.609 119.914 -0.072 0.000 2.295 67 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 67 V C 2.322 178.495 176.094 0.132 0.000 1.049 67 V CA 1.473 63.784 62.300 0.018 0.000 1.024 67 V CB -0.294 31.512 31.823 -0.028 0.000 0.648 67 V HN 0.379 nan 8.190 nan 0.000 0.447 68 L N 0.045 121.340 121.223 0.121 0.000 2.240 68 L HA -0.005 4.334 4.340 -0.002 0.000 0.211 68 L C 2.543 179.602 176.870 0.316 0.000 1.106 68 L CA 1.446 56.423 54.840 0.227 0.000 0.793 68 L CB -1.036 41.124 42.059 0.168 0.000 0.927 68 L HN 0.493 nan 8.230 nan 0.000 0.446 69 G N -0.202 108.725 108.800 0.212 0.000 2.446 69 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 69 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 69 G C 1.720 176.747 174.900 0.211 0.000 1.168 69 G CA 0.852 46.070 45.100 0.197 0.000 0.771 69 G HN 0.475 nan 8.290 nan 0.000 0.551 70 A N 0.138 123.086 122.820 0.213 0.000 1.930 70 A HA 0.106 4.425 4.320 -0.002 0.000 0.217 70 A C 2.172 179.951 177.584 0.324 0.000 1.175 70 A CA 1.478 53.651 52.037 0.226 0.000 0.627 70 A CB -0.521 18.638 19.000 0.265 0.000 0.815 70 A HN 0.388 nan 8.150 nan 0.000 0.443 71 F N 1.193 121.272 119.950 0.215 0.000 2.102 71 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 71 F C 2.622 178.458 175.800 0.060 0.000 1.105 71 F CA 1.971 60.078 58.000 0.179 0.000 1.239 71 F CB -0.277 38.788 39.000 0.108 0.000 0.991 71 F HN 0.204 nan 8.300 nan 0.000 0.474 72 S N 0.187 116.089 115.700 0.338 0.000 2.374 72 S HA -0.251 4.217 4.470 -0.002 0.000 0.227 72 S C 1.484 176.106 174.600 0.037 0.000 1.037 72 S CA 1.785 60.111 58.200 0.210 0.000 1.024 72 S CB -0.569 62.898 63.200 0.445 0.000 0.861 72 S HN 0.462 nan 8.310 nan 0.000 0.456 73 D N 0.757 121.197 120.400 0.068 0.000 2.178 73 D HA 0.001 4.640 4.640 -0.002 0.000 0.201 73 D C 2.071 178.346 176.300 -0.042 0.000 0.980 73 D CA 1.080 55.093 54.000 0.021 0.000 0.842 73 D CB -0.646 40.157 40.800 0.004 0.000 0.948 73 D HN 0.442 nan 8.370 nan 0.000 0.472 74 G N 0.401 109.116 108.800 -0.140 0.000 2.422 74 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 74 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 74 G C 1.484 176.253 174.900 -0.219 0.000 1.146 74 G CA 0.141 45.129 45.100 -0.186 0.000 0.769 74 G HN 0.267 nan 8.290 nan 0.000 0.547 75 L N 0.600 121.616 121.223 -0.346 0.000 2.456 75 L HA 0.034 4.373 4.340 -0.002 0.000 0.224 75 L C 2.959 179.684 176.870 -0.241 0.000 1.148 75 L CA 0.683 55.301 54.840 -0.370 0.000 0.825 75 L CB -0.228 41.514 42.059 -0.528 0.000 0.937 75 L HN 0.340 nan 8.230 nan 0.000 0.450 76 A N -1.509 121.190 122.820 -0.202 0.000 2.238 76 A HA -0.011 4.307 4.320 -0.002 0.000 0.210 76 A C 0.499 177.764 177.584 -0.532 0.000 1.179 76 A CA 0.303 52.160 52.037 -0.300 0.000 0.827 76 A CB -0.378 18.459 19.000 -0.271 0.000 0.856 76 A HN 0.477 nan 8.150 nan 0.000 0.488 77 H N -0.854 118.124 119.070 -0.153 0.000 2.624 77 H HA 0.373 4.927 4.556 -0.002 0.000 0.233 77 H C 0.801 176.047 175.328 -0.137 0.000 1.376 77 H CA -0.358 55.607 56.048 -0.139 0.000 1.137 77 H CB 0.148 29.816 29.762 -0.157 0.000 1.867 77 H HN 0.213 nan 8.280 nan 0.000 0.547 78 L N -0.261 120.911 121.223 -0.085 0.000 2.191 78 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 78 L C 1.059 177.889 176.870 -0.066 0.000 1.103 78 L CA 1.154 55.934 54.840 -0.099 0.000 0.769 78 L CB 0.075 42.050 42.059 -0.139 0.000 0.908 78 L HN 0.418 nan 8.230 nan 0.000 0.438 79 D N -0.581 119.789 120.400 -0.049 0.000 2.349 79 D HA -0.041 4.598 4.640 -0.002 0.000 0.224 79 D C 0.521 176.806 176.300 -0.026 0.000 1.029 79 D CA 0.602 54.580 54.000 -0.037 0.000 0.879 79 D CB -0.007 40.772 40.800 -0.035 0.000 0.906 79 D HN 0.176 nan 8.370 nan 0.000 0.528 80 N N 0.266 118.956 118.700 -0.015 0.000 2.651 80 N HA 0.101 4.840 4.740 -0.002 0.000 0.277 80 N C 0.861 176.344 175.510 -0.045 0.000 1.787 80 N CA -0.063 52.967 53.050 -0.033 0.000 0.818 80 N CB 0.012 38.480 38.487 -0.031 0.000 1.316 80 N HN -0.123 nan 8.380 nan 0.000 0.503 81 L N 0.167 121.378 121.223 -0.020 0.000 2.042 81 L HA -0.151 4.187 4.340 -0.002 0.000 0.210 81 L C 1.992 178.906 176.870 0.073 0.000 1.076 81 L CA 1.248 56.120 54.840 0.054 0.000 0.749 81 L CB -0.137 41.955 42.059 0.056 0.000 0.893 81 L HN 0.355 nan 8.230 nan 0.000 0.432 82 K N -0.217 120.157 120.400 -0.043 0.000 2.057 82 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 82 K C 2.124 178.694 176.600 -0.051 0.000 1.049 82 K CA 1.333 57.539 56.287 -0.134 0.000 0.931 82 K CB -0.458 31.792 32.500 -0.417 0.000 0.714 82 K HN 0.395 nan 8.250 nan 0.000 0.440 83 G N 0.493 109.251 108.800 -0.070 0.000 2.402 83 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 83 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 83 G C 1.476 176.315 174.900 -0.102 0.000 1.162 83 G CA 1.161 46.229 45.100 -0.054 0.000 0.777 83 G HN 0.198 nan 8.290 nan 0.000 0.539 84 T N 0.930 115.363 114.554 -0.202 0.000 2.699 84 T HA -0.122 4.227 4.350 -0.002 0.000 0.268 84 T C 1.655 176.091 174.700 -0.440 0.000 1.036 84 T CA 1.110 62.964 62.100 -0.410 0.000 1.147 84 T CB -0.285 68.239 68.868 -0.573 0.000 0.862 84 T HN 0.230 nan 8.240 nan 0.000 0.446 85 F N 0.529 120.439 119.950 -0.066 0.000 2.693 85 F HA 0.522 5.048 4.527 -0.002 0.000 0.303 85 F C 1.994 177.807 175.800 0.021 0.000 1.097 85 F CA -0.735 57.241 58.000 -0.039 0.000 1.330 85 F CB -0.571 38.384 39.000 -0.075 0.000 1.067 85 F HN 0.081 nan 8.300 nan 0.000 0.565 86 A N 0.380 123.306 122.820 0.176 0.000 1.892 86 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 86 A C 2.388 180.042 177.584 0.117 0.000 1.188 86 A CA 2.717 54.861 52.037 0.177 0.000 0.631 86 A CB -1.319 17.771 19.000 0.149 0.000 0.822 86 A HN 0.398 nan 8.150 nan 0.000 0.447 87 T N -2.258 112.344 114.554 0.080 0.000 2.821 87 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 87 T C 1.660 176.423 174.700 0.105 0.000 1.046 87 T CA 1.302 63.441 62.100 0.065 0.000 1.139 87 T CB -0.331 68.558 68.868 0.035 0.000 0.871 87 T HN 0.084 nan 8.240 nan 0.000 0.454 88 L N 1.504 122.824 121.223 0.163 0.000 2.093 88 L HA 0.085 4.424 4.340 -0.002 0.000 0.208 88 L C 2.904 179.945 176.870 0.284 0.000 1.085 88 L CA 1.116 56.111 54.840 0.258 0.000 0.755 88 L CB -1.502 40.743 42.059 0.311 0.000 0.904 88 L HN 0.378 nan 8.230 nan 0.000 0.435 89 S N -0.695 115.116 115.700 0.185 0.000 2.343 89 S HA -0.207 4.262 4.470 -0.002 0.000 0.219 89 S C 1.876 176.525 174.600 0.082 0.000 1.033 89 S CA 1.490 59.793 58.200 0.173 0.000 1.014 89 S CB -0.065 63.238 63.200 0.173 0.000 0.915 89 S HN 0.500 nan 8.310 nan 0.000 0.435 90 E N 0.263 120.483 120.200 0.034 0.000 2.070 90 E HA -0.219 4.130 4.350 -0.002 0.000 0.197 90 E C 2.138 178.708 176.600 -0.050 0.000 1.004 90 E CA 1.560 57.943 56.400 -0.029 0.000 0.805 90 E CB -0.357 29.341 29.700 -0.003 0.000 0.744 90 E HN 0.433 nan 8.360 nan 0.000 0.451 91 L N 0.421 121.651 121.223 0.012 0.000 2.017 91 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 91 L C 2.068 178.883 176.870 -0.093 0.000 1.073 91 L CA 1.958 56.775 54.840 -0.039 0.000 0.745 91 L CB -0.298 41.752 42.059 -0.014 0.000 0.894 91 L HN 0.097 nan 8.230 nan 0.000 0.432 92 H N -2.185 116.871 119.070 -0.023 0.000 2.423 92 H HA -0.160 4.395 4.556 -0.002 0.000 0.297 92 H C 2.310 177.576 175.328 -0.103 0.000 1.075 92 H CA 1.691 57.765 56.048 0.042 0.000 1.342 92 H CB -0.396 29.562 29.762 0.328 0.000 1.395 92 H HN 0.560 nan 8.280 nan 0.000 0.530 93 C N 0.363 119.469 119.300 -0.322 0.000 2.675 93 C HA -0.090 4.369 4.460 -0.002 0.000 0.285 93 C C 2.205 176.984 174.990 -0.352 0.000 1.282 93 C CA 1.085 59.662 59.018 -0.736 0.000 1.708 93 C CB -0.447 26.483 27.740 -1.351 0.000 2.134 93 C HN 0.551 nan 8.230 nan 0.000 0.494 94 D N 0.142 120.386 120.400 -0.260 0.000 2.194 94 D HA -0.027 4.612 4.640 -0.002 0.000 0.204 94 D C 2.082 178.224 176.300 -0.264 0.000 0.964 94 D CA 1.122 55.036 54.000 -0.143 0.000 0.846 94 D CB -0.256 40.530 40.800 -0.024 0.000 0.962 94 D HN 0.389 nan 8.370 nan 0.000 0.490 95 K N -0.300 119.892 120.400 -0.348 0.000 2.262 95 K HA 0.283 4.602 4.320 -0.002 0.000 0.200 95 K C 1.960 178.193 176.600 -0.611 0.000 1.058 95 K CA 0.205 56.262 56.287 -0.383 0.000 0.974 95 K CB 0.154 32.534 32.500 -0.200 0.000 0.910 95 K HN 0.046 nan 8.250 nan 0.000 0.484 96 L N 0.034 120.951 121.223 -0.509 0.000 2.513 96 L HA 0.106 4.445 4.340 -0.002 0.000 0.222 96 L C -0.393 176.355 176.870 -0.204 0.000 1.096 96 L CA 0.045 54.683 54.840 -0.336 0.000 0.857 96 L CB -0.276 41.611 42.059 -0.287 0.000 1.026 96 L HN 0.389 nan 8.230 nan 0.000 0.469 97 H N -0.730 118.352 119.070 0.020 0.000 2.756 97 H HA -0.102 4.453 4.556 -0.002 0.000 0.315 97 H C -0.328 175.094 175.328 0.156 0.000 1.210 97 H CA 0.128 56.227 56.048 0.084 0.000 1.150 97 H CB -2.201 27.616 29.762 0.090 0.000 1.463 97 H HN 0.051 nan 8.280 nan 0.000 0.427 98 V N 1.419 121.401 119.914 0.114 0.000 2.383 98 V HA 0.042 4.161 4.120 -0.002 0.000 0.275 98 V C 1.015 177.094 176.094 -0.024 0.000 1.036 98 V CA -0.605 61.602 62.300 -0.155 0.000 0.889 98 V CB 1.775 33.363 31.823 -0.392 0.000 0.985 98 V HN 0.293 nan 8.190 nan 0.000 0.459 99 D N 7.631 128.020 120.400 -0.018 0.000 2.472 99 D HA 0.059 4.697 4.640 -0.002 0.000 0.248 99 D C -1.468 174.553 176.300 -0.465 0.000 1.174 99 D CA -1.546 52.382 54.000 -0.120 0.000 0.883 99 D CB 1.717 42.523 40.800 0.010 0.000 1.149 99 D HN 0.238 nan 8.370 nan 0.000 0.488 100 P HA -0.157 nan 4.420 nan 0.000 0.220 100 P C 0.965 177.975 177.300 -0.484 0.000 1.144 100 P CA 0.860 63.499 63.100 -0.769 0.000 0.800 100 P CB 0.267 31.671 31.700 -0.493 0.000 0.772 101 E N 0.392 120.415 120.200 -0.294 0.000 2.209 101 E HA -0.215 4.133 4.350 -0.002 0.000 0.196 101 E C 1.495 177.989 176.600 -0.178 0.000 0.993 101 E CA 1.581 57.886 56.400 -0.158 0.000 0.819 101 E CB -1.115 28.538 29.700 -0.078 0.000 0.745 101 E HN 0.279 nan 8.360 nan 0.000 0.477 102 N N -0.994 117.530 118.700 -0.293 0.000 2.205 102 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 102 N C 1.102 176.509 175.510 -0.172 0.000 1.015 102 N CA 1.333 54.238 53.050 -0.242 0.000 0.862 102 N CB -0.218 38.099 38.487 -0.284 0.000 0.986 102 N HN 0.168 nan 8.380 nan 0.000 0.429 103 F N 1.034 120.934 119.950 -0.084 0.000 2.234 103 F HA 0.015 4.541 4.527 -0.001 0.000 0.299 103 F C 2.123 177.881 175.800 -0.070 0.000 1.087 103 F CA 0.715 58.658 58.000 -0.096 0.000 1.340 103 F CB -0.497 38.416 39.000 -0.145 0.000 1.031 103 F HN -0.023 nan 8.300 nan 0.000 0.500 104 R N 0.170 120.711 120.500 0.068 0.000 2.073 104 R HA -0.051 4.288 4.340 -0.002 0.000 0.229 104 R C 2.236 178.528 176.300 -0.013 0.000 1.120 104 R CA 1.083 57.201 56.100 0.029 0.000 0.967 104 R CB -0.749 29.553 30.300 0.003 0.000 0.862 104 R HN 0.292 nan 8.270 nan 0.000 0.436 105 L N 0.617 121.789 121.223 -0.085 0.000 2.012 105 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 105 L C 2.454 179.281 176.870 -0.073 0.000 1.073 105 L CA 0.880 55.604 54.840 -0.192 0.000 0.748 105 L CB -0.486 41.336 42.059 -0.394 0.000 0.891 105 L HN 0.173 nan 8.230 nan 0.000 0.431 106 L N 0.337 121.555 121.223 -0.009 0.000 2.042 106 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 106 L C 2.405 179.292 176.870 0.028 0.000 1.076 106 L CA 2.132 56.992 54.840 0.032 0.000 0.749 106 L CB -1.095 41.008 42.059 0.073 0.000 0.893 106 L HN 0.165 nan 8.230 nan 0.000 0.432 107 G N -0.813 108.016 108.800 0.050 0.000 2.446 107 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.217 107 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.217 107 G C 1.463 176.406 174.900 0.072 0.000 1.168 107 G CA 0.955 46.097 45.100 0.070 0.000 0.771 107 G HN 0.452 nan 8.290 nan 0.000 0.551 108 N N 0.289 119.029 118.700 0.066 0.000 2.166 108 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 108 N C 2.325 177.883 175.510 0.081 0.000 1.019 108 N CA 1.070 54.170 53.050 0.084 0.000 0.856 108 N CB -0.539 37.995 38.487 0.079 0.000 0.993 108 N HN 0.201 nan 8.380 nan 0.000 0.426 109 V N 1.307 121.267 119.914 0.075 0.000 2.407 109 V HA -0.159 3.959 4.120 -0.002 0.000 0.248 109 V C 2.317 178.411 176.094 0.000 0.000 1.055 109 V CA 0.937 63.273 62.300 0.060 0.000 1.049 109 V CB -0.492 31.379 31.823 0.079 0.000 0.662 109 V HN 0.199 nan 8.190 nan 0.000 0.455 110 L N -0.118 121.094 121.223 -0.018 0.000 2.083 110 L HA -0.097 4.241 4.340 -0.002 0.000 0.209 110 L C 2.325 179.152 176.870 -0.071 0.000 1.083 110 L CA 1.765 56.561 54.840 -0.073 0.000 0.752 110 L CB -0.460 41.524 42.059 -0.125 0.000 0.899 110 L HN 0.117 nan 8.230 nan 0.000 0.433 111 V N -1.170 118.749 119.914 0.008 0.000 2.295 111 V HA -0.355 3.763 4.120 -0.002 0.000 0.246 111 V C 2.630 178.683 176.094 -0.068 0.000 1.049 111 V CA 1.926 64.248 62.300 0.036 0.000 1.024 111 V CB -0.785 31.161 31.823 0.206 0.000 0.648 111 V HN 0.640 nan 8.190 nan 0.000 0.447 112 C N -0.687 118.609 119.300 -0.007 0.000 2.413 112 C HA -0.132 4.327 4.460 -0.002 0.000 0.276 112 C C 2.756 177.707 174.990 -0.064 0.000 1.248 112 C CA 0.938 59.947 59.018 -0.016 0.000 1.742 112 C CB -0.934 26.809 27.740 0.006 0.000 2.017 112 C HN 0.445 nan 8.230 nan 0.000 0.481 113 V N 0.837 120.695 119.914 -0.093 0.000 2.295 113 V HA -0.209 3.909 4.120 -0.002 0.000 0.246 113 V C 2.343 178.337 176.094 -0.166 0.000 1.049 113 V CA 1.859 64.104 62.300 -0.090 0.000 1.024 113 V CB -0.581 31.153 31.823 -0.148 0.000 0.648 113 V HN 0.553 nan 8.190 nan 0.000 0.447 114 L N 0.111 121.142 121.223 -0.320 0.000 2.042 114 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 114 L C 2.725 179.304 176.870 -0.485 0.000 1.076 114 L CA 1.709 56.300 54.840 -0.415 0.000 0.749 114 L CB -0.850 40.790 42.059 -0.698 0.000 0.893 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -1.212 121.179 122.820 -0.714 0.000 1.933 115 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 115 A C 2.268 179.844 177.584 -0.014 0.000 1.175 115 A CA 1.598 53.431 52.037 -0.342 0.000 0.628 115 A CB -0.935 18.034 19.000 -0.052 0.000 0.814 115 A HN 0.527 nan 8.150 nan 0.000 0.444 116 H N -1.581 117.439 119.070 -0.084 0.000 2.353 116 H HA -0.147 4.408 4.556 -0.001 0.000 0.300 116 H C 1.967 177.277 175.328 -0.031 0.000 1.090 116 H CA 1.852 57.886 56.048 -0.023 0.000 1.327 116 H CB -0.141 29.624 29.762 0.006 0.000 1.383 116 H HN 0.712 nan 8.280 nan 0.000 0.508 117 H N -1.370 117.519 119.070 -0.302 0.000 2.403 117 H HA -0.076 4.479 4.556 -0.002 0.000 0.298 117 H C 1.395 176.385 175.328 -0.564 0.000 1.059 117 H CA 0.966 56.702 56.048 -0.520 0.000 1.363 117 H CB 0.213 29.573 29.762 -0.669 0.000 1.410 117 H HN 0.325 nan 8.280 nan 0.000 0.528 118 F N 0.129 120.060 119.950 -0.033 0.000 2.746 118 F HA 0.175 4.701 4.527 -0.002 0.000 0.297 118 F C 1.844 177.655 175.800 0.018 0.000 1.113 118 F CA 0.555 58.551 58.000 -0.006 0.000 1.367 118 F CB 0.199 39.217 39.000 0.031 0.000 1.111 118 F HN 0.213 nan 8.300 nan 0.000 0.590 119 G N 1.839 110.724 108.800 0.142 0.000 2.596 119 G HA2 -0.436 3.523 3.960 -0.002 0.000 0.295 119 G HA3 -0.436 3.523 3.960 -0.002 0.000 0.295 119 G C 1.457 176.463 174.900 0.175 0.000 1.240 119 G CA 0.639 45.807 45.100 0.113 0.000 0.985 119 G HN 0.263 nan 8.290 nan 0.000 0.555 120 K N 1.265 121.740 120.400 0.126 0.000 2.160 120 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 120 K C 2.023 178.706 176.600 0.137 0.000 1.047 120 K CA 2.365 58.722 56.287 0.116 0.000 0.930 120 K CB -0.588 31.957 32.500 0.076 0.000 0.720 120 K HN 0.755 nan 8.250 nan 0.000 0.450 121 E N -0.137 120.164 120.200 0.169 0.000 2.331 121 E HA -0.120 4.229 4.350 -0.002 0.000 0.199 121 E C -0.378 176.330 176.600 0.180 0.000 1.008 121 E CA 0.173 56.664 56.400 0.151 0.000 0.843 121 E CB -0.086 29.718 29.700 0.173 0.000 0.761 121 E HN 0.262 nan 8.360 nan 0.000 0.507 122 F N 2.147 122.139 119.950 0.069 0.000 2.541 122 F HA 0.104 4.629 4.527 -0.002 0.000 0.351 122 F C 0.208 176.040 175.800 0.053 0.000 1.209 122 F CA -0.483 57.546 58.000 0.049 0.000 1.277 122 F CB -0.315 38.738 39.000 0.088 0.000 1.632 122 F HN -0.207 nan 8.300 nan 0.000 0.619 123 T N 2.027 116.523 114.554 -0.096 0.000 2.828 123 T HA 0.244 4.593 4.350 -0.002 0.000 0.290 123 T C -1.635 172.956 174.700 -0.181 0.000 1.019 123 T CA -1.501 60.549 62.100 -0.084 0.000 1.031 123 T CB 1.201 70.040 68.868 -0.047 0.000 1.001 123 T HN 0.167 nan 8.240 nan 0.000 0.531 124 P HA -0.039 nan 4.420 nan 0.000 0.214 124 P C -1.454 175.777 177.300 -0.115 0.000 1.163 124 P CA 1.390 64.434 63.100 -0.093 0.000 0.889 124 P CB -1.226 30.453 31.700 -0.035 0.000 0.790 125 P HA -0.118 nan 4.420 nan 0.000 0.216 125 P C 1.590 178.829 177.300 -0.102 0.000 1.150 125 P CA 1.117 64.172 63.100 -0.075 0.000 0.837 125 P CB -0.424 31.246 31.700 -0.051 0.000 0.786 126 V N -0.297 119.522 119.914 -0.159 0.000 2.453 126 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 126 V C 2.686 178.629 176.094 -0.253 0.000 1.048 126 V CA 1.765 63.970 62.300 -0.158 0.000 1.049 126 V CB -1.156 30.567 31.823 -0.166 0.000 0.672 126 V HN 0.193 nan 8.190 nan 0.000 0.457 127 Q N 0.422 119.888 119.800 -0.557 0.000 2.030 127 Q HA -0.246 4.092 4.340 -0.002 0.000 0.204 127 Q C 2.275 178.244 176.000 -0.052 0.000 0.986 127 Q CA 2.293 57.815 55.803 -0.470 0.000 0.843 127 Q CB -0.358 28.169 28.738 -0.351 0.000 0.904 127 Q HN 0.585 nan 8.270 nan 0.000 0.420 128 A N 0.773 123.558 122.820 -0.058 0.000 1.948 128 A HA -0.196 4.122 4.320 -0.002 0.000 0.220 128 A C 2.258 179.848 177.584 0.009 0.000 1.177 128 A CA 1.964 53.999 52.037 -0.004 0.000 0.636 128 A CB -0.982 18.008 19.000 -0.016 0.000 0.815 128 A HN 0.614 nan 8.150 nan 0.000 0.449 129 A N -1.746 121.067 122.820 -0.011 0.000 1.872 129 A HA -0.015 4.303 4.320 -0.002 0.000 0.214 129 A C 2.072 179.617 177.584 -0.065 0.000 1.187 129 A CA 1.404 53.408 52.037 -0.055 0.000 0.614 129 A CB -0.763 18.174 19.000 -0.105 0.000 0.826 129 A HN 0.550 nan 8.150 nan 0.000 0.442 130 Y N 0.463 120.792 120.300 0.048 0.000 2.224 130 Y HA -0.229 4.320 4.550 -0.002 0.000 0.289 130 Y C 2.850 178.826 175.900 0.127 0.000 1.146 130 Y CA 1.818 60.001 58.100 0.138 0.000 1.182 130 Y CB -0.056 38.577 38.460 0.289 0.000 0.983 130 Y HN 0.326 nan 8.280 nan 0.000 0.524 131 Q N 0.453 120.387 119.800 0.222 0.000 2.084 131 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 131 Q C 2.035 178.091 176.000 0.094 0.000 0.978 131 Q CA 1.488 57.385 55.803 0.156 0.000 0.844 131 Q CB -0.313 28.494 28.738 0.115 0.000 0.898 131 Q HN 0.526 nan 8.270 nan 0.000 0.426 132 K N -0.006 120.423 120.400 0.049 0.000 2.057 132 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 132 K C 2.238 178.834 176.600 -0.007 0.000 1.049 132 K CA 1.218 57.513 56.287 0.013 0.000 0.931 132 K CB -0.110 32.382 32.500 -0.014 0.000 0.714 132 K HN -0.022 nan 8.250 nan 0.000 0.440 133 V N 1.539 121.435 119.914 -0.030 0.000 2.295 133 V HA -0.227 3.891 4.120 -0.002 0.000 0.246 133 V C 2.406 178.511 176.094 0.018 0.000 1.049 133 V CA 1.944 64.203 62.300 -0.068 0.000 1.024 133 V CB -0.507 31.220 31.823 -0.160 0.000 0.648 133 V HN 0.266 nan 8.190 nan 0.000 0.447 134 V N -0.766 119.237 119.914 0.148 0.000 2.515 134 V HA -0.109 4.009 4.120 -0.002 0.000 0.250 134 V C 2.418 178.563 176.094 0.085 0.000 1.058 134 V CA 1.865 64.280 62.300 0.193 0.000 1.064 134 V CB -1.261 30.701 31.823 0.231 0.000 0.675 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.331 124.186 122.820 0.058 0.000 1.930 135 A HA 0.120 4.439 4.320 -0.002 0.000 0.217 135 A C 2.382 179.962 177.584 -0.007 0.000 1.175 135 A CA 1.740 53.794 52.037 0.029 0.000 0.627 135 A CB -1.416 17.602 19.000 0.030 0.000 0.815 135 A HN 0.689 nan 8.150 nan 0.000 0.443 136 G N -0.603 108.182 108.800 -0.025 0.000 2.402 136 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.216 136 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.216 136 G C 1.488 176.330 174.900 -0.096 0.000 1.162 136 G CA 1.196 46.265 45.100 -0.052 0.000 0.777 136 G HN 0.297 nan 8.290 nan 0.000 0.539 137 V N 1.469 121.301 119.914 -0.136 0.000 2.358 137 V HA -0.094 4.024 4.120 -0.002 0.000 0.246 137 V C 3.314 179.208 176.094 -0.333 0.000 1.047 137 V CA 1.937 64.061 62.300 -0.293 0.000 1.035 137 V CB -0.737 30.908 31.823 -0.296 0.000 0.658 137 V HN 0.462 nan 8.190 nan 0.000 0.452 138 A N 0.443 123.168 122.820 -0.158 0.000 1.902 138 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 138 A C 2.051 179.594 177.584 -0.069 0.000 1.181 138 A CA 2.086 54.067 52.037 -0.093 0.000 0.623 138 A CB -0.653 18.376 19.000 0.048 0.000 0.818 138 A HN 0.592 nan 8.150 nan 0.000 0.443 139 N N 0.491 119.162 118.700 -0.048 0.000 2.142 139 N HA -0.078 4.661 4.740 -0.002 0.000 0.186 139 N C 1.887 177.399 175.510 0.003 0.000 1.023 139 N CA 1.558 54.603 53.050 -0.009 0.000 0.852 139 N CB -0.652 37.832 38.487 -0.006 0.000 0.998 139 N HN 0.462 nan 8.380 nan 0.000 0.424 140 A N 1.138 123.923 122.820 -0.060 0.000 1.883 140 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 140 A C 2.307 179.895 177.584 0.006 0.000 1.186 140 A CA 1.036 53.064 52.037 -0.015 0.000 0.624 140 A CB -0.831 18.167 19.000 -0.003 0.000 0.822 140 A HN 0.238 nan 8.150 nan 0.000 0.444 141 L N -1.071 119.993 121.223 -0.265 0.000 2.275 141 L HA -0.107 4.231 4.340 -0.002 0.000 0.215 141 L C 2.684 179.554 176.870 0.001 0.000 1.119 141 L CA 0.783 55.400 54.840 -0.371 0.000 0.790 141 L CB -0.210 41.138 42.059 -1.186 0.000 0.919 141 L HN 0.444 nan 8.230 nan 0.000 0.443 142 A N -1.122 121.747 122.820 0.081 0.000 2.238 142 A HA -0.116 4.202 4.320 -0.002 0.000 0.210 142 A C 1.937 179.674 177.584 0.257 0.000 1.179 142 A CA 0.576 52.685 52.037 0.119 0.000 0.827 142 A CB -0.663 18.336 19.000 -0.002 0.000 0.856 142 A HN 0.598 nan 8.150 nan 0.000 0.488 143 H N -0.410 118.755 119.070 0.158 0.000 2.457 143 H HA 0.088 4.643 4.556 -0.002 0.000 0.294 143 H C 1.151 176.592 175.328 0.188 0.000 1.064 143 H CA 1.720 57.850 56.048 0.137 0.000 1.330 143 H CB 0.168 29.977 29.762 0.079 0.000 1.395 143 H HN 0.109 nan 8.280 nan 0.000 0.541 144 K N 0.585 120.860 120.400 -0.208 0.000 2.404 144 K HA 0.027 4.346 4.320 -0.002 0.000 0.194 144 K C -0.637 176.020 176.600 0.094 0.000 1.023 144 K CA -0.168 56.002 56.287 -0.195 0.000 1.094 144 K CB -0.219 32.181 32.500 -0.166 0.000 0.841 144 K HN 0.332 nan 8.250 nan 0.000 0.523 145 Y N 1.670 121.990 120.300 0.033 0.000 2.480 145 Y HA 0.004 4.553 4.550 -0.002 0.000 0.338 145 Y C 1.166 177.119 175.900 0.087 0.000 1.220 145 Y CA 0.263 58.391 58.100 0.047 0.000 1.430 145 Y CB 0.387 38.867 38.460 0.033 0.000 1.311 145 Y HN 0.293 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.133 119.070 0.104 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.086 56.048 0.064 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496