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 1lfz_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 0.000 176.157 176.094 0.106 0.000 1.182 1 V CA 0.000 62.333 62.300 0.055 0.000 1.235 1 V CB 0.000 31.847 31.823 0.039 0.000 1.184 2 H N -1.019 118.039 119.070 -0.019 0.000 2.535 2 H HA 0.400 4.955 4.556 -0.000 0.000 0.115 2 H C -0.605 174.704 175.328 -0.031 0.000 1.267 2 H CA 0.092 56.127 56.048 -0.021 0.000 0.986 2 H CB 0.239 29.991 29.762 -0.017 0.000 0.618 2 H HN 0.872 nan 8.280 nan 0.000 0.206 3 L N 3.776 124.998 121.223 -0.003 0.000 3.181 3 L HA -0.152 4.188 4.340 -0.000 0.000 0.569 3 L C -0.007 176.766 176.870 -0.161 0.000 1.002 3 L CA 0.649 55.416 54.840 -0.122 0.000 1.276 3 L CB -1.269 40.745 42.059 -0.075 0.000 1.285 3 L HN 0.726 nan 8.230 nan 0.000 0.642 4 T N 1.167 115.570 114.554 -0.251 0.000 2.934 4 T HA 0.070 4.420 4.350 -0.000 0.000 0.321 4 T C -0.649 173.990 174.700 -0.101 0.000 1.080 4 T CA -0.553 61.437 62.100 -0.183 0.000 1.132 4 T CB 0.781 69.551 68.868 -0.163 0.000 1.039 4 T HN 0.570 nan 8.240 nan 0.000 0.543 5 P HA -0.125 nan 4.420 nan 0.000 0.219 5 P C 1.099 178.367 177.300 -0.054 0.000 1.146 5 P CA 1.217 64.289 63.100 -0.047 0.000 0.808 5 P CB 0.105 31.788 31.700 -0.029 0.000 0.779 6 E N 0.358 120.523 120.200 -0.059 0.000 2.160 6 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 6 E C 2.030 178.589 176.600 -0.068 0.000 0.991 6 E CA 0.950 57.317 56.400 -0.055 0.000 0.810 6 E CB -0.299 29.368 29.700 -0.055 0.000 0.742 6 E HN 0.471 nan 8.360 nan 0.000 0.466 7 E N 0.375 120.521 120.200 -0.089 0.000 2.170 7 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 7 E C 1.840 178.368 176.600 -0.121 0.000 0.981 7 E CA 0.350 56.683 56.400 -0.111 0.000 0.830 7 E CB 0.285 29.906 29.700 -0.132 0.000 0.775 7 E HN 0.051 nan 8.360 nan 0.000 0.470 8 K N 0.654 120.996 120.400 -0.097 0.000 1.985 8 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 8 K C 2.411 178.968 176.600 -0.073 0.000 1.047 8 K CA 1.518 57.750 56.287 -0.092 0.000 0.932 8 K CB -0.958 31.504 32.500 -0.064 0.000 0.716 8 K HN 0.124 nan 8.250 nan 0.000 0.439 9 S N 1.752 117.423 115.700 -0.049 0.000 2.389 9 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 9 S C 2.322 176.913 174.600 -0.015 0.000 1.048 9 S CA 2.104 60.289 58.200 -0.025 0.000 1.117 9 S CB -0.887 62.300 63.200 -0.023 0.000 1.020 9 S HN 0.344 nan 8.310 nan 0.000 0.430 10 A N 1.284 124.086 122.820 -0.031 0.000 1.940 10 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 10 A C 2.526 180.126 177.584 0.027 0.000 1.190 10 A CA 2.328 54.359 52.037 -0.011 0.000 0.647 10 A CB -1.377 17.595 19.000 -0.046 0.000 0.821 10 A HN 0.587 nan 8.150 nan 0.000 0.457 11 V N -1.015 118.843 119.914 -0.094 0.000 2.302 11 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 11 V C 2.757 178.922 176.094 0.117 0.000 1.036 11 V CA 2.383 64.578 62.300 -0.175 0.000 1.020 11 V CB -1.043 30.505 31.823 -0.459 0.000 0.657 11 V HN 0.631 nan 8.190 nan 0.000 0.453 12 T N 0.525 115.102 114.554 0.039 0.000 2.652 12 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 12 T C 2.004 176.796 174.700 0.152 0.000 1.039 12 T CA 1.872 64.023 62.100 0.086 0.000 1.153 12 T CB -0.455 68.426 68.868 0.021 0.000 0.863 12 T HN 0.547 nan 8.240 nan 0.000 0.428 13 A N 1.483 124.359 122.820 0.093 0.000 1.873 13 A HA 0.105 4.424 4.320 -0.000 0.000 0.215 13 A C 2.201 179.812 177.584 0.046 0.000 1.186 13 A CA 0.876 52.951 52.037 0.064 0.000 0.616 13 A CB -0.763 18.251 19.000 0.022 0.000 0.823 13 A HN 0.436 nan 8.150 nan 0.000 0.442 14 L N -1.182 120.070 121.223 0.049 0.000 2.456 14 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 14 L C 1.823 178.636 176.870 -0.095 0.000 1.148 14 L CA 1.280 56.039 54.840 -0.134 0.000 0.825 14 L CB -0.571 41.459 42.059 -0.048 0.000 0.937 14 L HN 0.818 nan 8.230 nan 0.000 0.450 15 W N 0.466 121.791 121.300 0.041 0.000 2.762 15 W HA 0.057 4.716 4.660 -0.000 0.000 0.265 15 W C 1.766 178.338 176.519 0.088 0.000 1.263 15 W CA 0.826 58.252 57.345 0.134 0.000 1.411 15 W CB -0.210 29.396 29.460 0.244 0.000 1.065 15 W HN 0.224 nan 8.180 nan 0.000 0.609 16 G N 2.120 111.056 108.800 0.228 0.000 2.503 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.221 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.221 16 G C 1.413 176.319 174.900 0.011 0.000 1.131 16 G CA 0.989 46.170 45.100 0.136 0.000 0.756 16 G HN 0.227 nan 8.290 nan 0.000 0.572 17 K N -0.702 119.683 120.400 -0.025 0.000 2.353 17 K HA 0.372 4.692 4.320 -0.000 0.000 0.191 17 K C 0.506 177.067 176.600 -0.065 0.000 1.102 17 K CA 0.205 56.492 56.287 0.001 0.000 1.131 17 K CB -0.450 32.100 32.500 0.084 0.000 1.566 17 K HN 0.030 nan 8.250 nan 0.000 0.490 18 V N 2.137 122.091 119.914 0.066 0.000 3.480 18 V HA -0.158 3.962 4.120 -0.000 0.000 0.494 18 V C -0.224 175.686 176.094 -0.307 0.000 0.682 18 V CA 0.030 62.187 62.300 -0.238 0.000 2.039 18 V CB -0.606 30.848 31.823 -0.614 0.000 2.474 18 V HN 0.809 nan 8.190 nan 0.000 0.505 19 N N 4.857 123.321 118.700 -0.393 0.000 3.193 19 N HA 0.069 4.809 4.740 -0.000 0.000 0.312 19 N C 1.289 176.623 175.510 -0.293 0.000 1.261 19 N CA 0.851 53.714 53.050 -0.312 0.000 1.208 19 N CB 0.631 38.900 38.487 -0.362 0.000 1.471 19 N HN 0.614 nan 8.380 nan 0.000 0.548 20 V N 1.037 120.796 119.914 -0.259 0.000 2.285 20 V HA -0.364 3.756 4.120 -0.000 0.000 0.260 20 V C 1.815 177.827 176.094 -0.136 0.000 1.089 20 V CA 2.221 64.402 62.300 -0.197 0.000 1.082 20 V CB -0.254 31.504 31.823 -0.107 0.000 0.681 20 V HN 0.559 nan 8.190 nan 0.000 0.452 21 D N -1.260 119.070 120.400 -0.115 0.000 2.144 21 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 21 D C 2.232 178.473 176.300 -0.098 0.000 0.984 21 D CA 1.212 55.162 54.000 -0.083 0.000 0.834 21 D CB -0.011 40.748 40.800 -0.069 0.000 0.955 21 D HN 0.544 nan 8.370 nan 0.000 0.465 22 E N 0.448 120.559 120.200 -0.148 0.000 2.057 22 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 22 E C 2.590 179.093 176.600 -0.162 0.000 0.969 22 E CA 0.141 56.453 56.400 -0.147 0.000 0.812 22 E CB -0.358 29.238 29.700 -0.173 0.000 0.777 22 E HN 0.062 nan 8.360 nan 0.000 0.455 23 V N 1.606 121.352 119.914 -0.281 0.000 2.278 23 V HA -0.279 3.840 4.120 -0.000 0.000 0.251 23 V C 2.457 178.469 176.094 -0.137 0.000 1.062 23 V CA 2.213 64.351 62.300 -0.271 0.000 1.038 23 V CB -1.292 30.272 31.823 -0.432 0.000 0.646 23 V HN 0.369 nan 8.190 nan 0.000 0.447 24 G N -0.154 108.586 108.800 -0.100 0.000 2.505 24 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 24 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 24 G C 1.588 176.488 174.900 -0.001 0.000 1.145 24 G CA 1.201 46.289 45.100 -0.020 0.000 0.761 24 G HN 0.625 nan 8.290 nan 0.000 0.571 25 G N 0.143 108.932 108.800 -0.018 0.000 2.404 25 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 25 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 25 G C 1.591 176.484 174.900 -0.013 0.000 1.174 25 G CA 1.001 46.096 45.100 -0.008 0.000 0.780 25 G HN 0.369 nan 8.290 nan 0.000 0.537 26 E N 0.715 120.906 120.200 -0.016 0.000 2.147 26 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 26 E C 2.781 179.372 176.600 -0.015 0.000 1.005 26 E CA 1.173 57.573 56.400 -0.001 0.000 0.810 26 E CB -0.261 29.475 29.700 0.060 0.000 0.736 26 E HN 0.376 nan 8.360 nan 0.000 0.460 27 A N 1.689 124.499 122.820 -0.016 0.000 1.824 27 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 27 A C 2.180 179.770 177.584 0.010 0.000 1.244 27 A CA 0.897 52.932 52.037 -0.004 0.000 0.604 27 A CB -1.028 17.968 19.000 -0.006 0.000 0.900 27 A HN 0.303 nan 8.150 nan 0.000 0.455 28 L N 0.150 121.392 121.223 0.031 0.000 2.103 28 L HA -0.221 4.118 4.340 -0.000 0.000 0.215 28 L C 2.130 178.965 176.870 -0.059 0.000 1.080 28 L CA 2.822 57.668 54.840 0.011 0.000 0.764 28 L CB -1.674 40.418 42.059 0.054 0.000 0.890 28 L HN 0.461 nan 8.230 nan 0.000 0.435 29 G N -0.358 108.416 108.800 -0.044 0.000 2.556 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 29 G C 1.583 176.433 174.900 -0.082 0.000 1.258 29 G CA 0.693 45.756 45.100 -0.062 0.000 0.811 29 G HN 0.363 nan 8.290 nan 0.000 0.557 30 R N -0.345 120.108 120.500 -0.077 0.000 2.174 30 R HA -0.152 4.188 4.340 -0.000 0.000 0.253 30 R C 2.465 178.668 176.300 -0.161 0.000 1.165 30 R CA 1.288 57.317 56.100 -0.117 0.000 0.984 30 R CB -0.570 29.672 30.300 -0.098 0.000 0.873 30 R HN 0.371 nan 8.270 nan 0.000 0.456 31 L N 1.115 122.287 121.223 -0.084 0.000 1.955 31 L HA -0.173 4.166 4.340 -0.000 0.000 0.213 31 L C 1.820 178.610 176.870 -0.134 0.000 1.072 31 L CA 1.810 56.629 54.840 -0.035 0.000 0.755 31 L CB -0.504 41.583 42.059 0.046 0.000 0.888 31 L HN 0.127 nan 8.230 nan 0.000 0.432 32 L N -1.213 119.936 121.223 -0.125 0.000 2.642 32 L HA -0.112 4.228 4.340 -0.000 0.000 0.236 32 L C 1.834 178.619 176.870 -0.141 0.000 1.169 32 L CA 0.108 54.875 54.840 -0.123 0.000 0.851 32 L CB -0.545 41.444 42.059 -0.117 0.000 0.968 32 L HN 0.202 nan 8.230 nan 0.000 0.453 33 V N -2.060 117.744 119.914 -0.183 0.000 3.455 33 V HA 0.004 4.124 4.120 -0.000 0.000 0.250 33 V C 1.929 177.865 176.094 -0.263 0.000 1.230 33 V CA 0.454 62.648 62.300 -0.176 0.000 1.105 33 V CB 1.242 32.981 31.823 -0.140 0.000 0.850 33 V HN 0.133 nan 8.190 nan 0.000 0.461 34 V N -1.399 118.253 119.914 -0.436 0.000 2.492 34 V HA 0.042 4.162 4.120 -0.000 0.000 0.241 34 V C 0.666 176.256 176.094 -0.841 0.000 1.041 34 V CA 0.961 62.849 62.300 -0.687 0.000 1.057 34 V CB -0.308 30.916 31.823 -0.998 0.000 0.711 34 V HN 0.558 nan 8.190 nan 0.000 0.468 35 Y N 1.457 121.511 120.300 -0.411 0.000 2.960 35 Y HA 0.383 4.933 4.550 -0.000 0.000 0.343 35 Y C -1.374 173.992 175.900 -0.890 0.000 1.106 35 Y CA -3.638 53.898 58.100 -0.941 0.000 1.221 35 Y CB -0.308 37.461 38.460 -1.153 0.000 1.232 35 Y HN 0.145 nan 8.280 nan 0.000 0.577 36 P HA -0.288 nan 4.420 nan 0.000 0.217 36 P C 1.436 178.709 177.300 -0.044 0.000 1.162 36 P CA 2.485 65.503 63.100 -0.138 0.000 0.901 36 P CB -0.099 31.602 31.700 0.001 0.000 0.793 37 W N 1.648 123.031 121.300 0.139 0.000 2.316 37 W HA -0.224 4.436 4.660 0.000 0.000 0.279 37 W C 1.640 178.279 176.519 0.201 0.000 1.208 37 W CA 2.217 59.641 57.345 0.132 0.000 1.182 37 W CB -2.834 26.695 29.460 0.116 0.000 1.134 37 W HN 0.055 nan 8.180 nan 0.000 0.560 38 T N -1.837 112.732 114.554 0.024 0.000 3.035 38 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 38 T C 1.537 176.519 174.700 0.469 0.000 1.109 38 T CA 1.456 63.758 62.100 0.337 0.000 1.119 38 T CB -0.614 68.360 68.868 0.176 0.000 0.900 38 T HN 0.502 nan 8.240 nan 0.000 0.503 39 Q N 0.469 120.431 119.800 0.270 0.000 2.291 39 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 39 Q C 2.451 178.563 176.000 0.186 0.000 0.976 39 Q CA 0.683 56.645 55.803 0.266 0.000 0.875 39 Q CB -0.263 28.550 28.738 0.126 0.000 0.927 39 Q HN 0.514 nan 8.270 nan 0.000 0.450 40 R N 0.064 120.630 120.500 0.110 0.000 2.159 40 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 40 R C 0.874 176.971 176.300 -0.339 0.000 1.131 40 R CA 1.124 57.149 56.100 -0.126 0.000 0.982 40 R CB 0.016 30.183 30.300 -0.221 0.000 0.868 40 R HN 0.240 nan 8.270 nan 0.000 0.453 41 F N -1.296 118.541 119.950 -0.189 0.000 2.765 41 F HA 0.129 4.655 4.527 -0.000 0.000 0.302 41 F C 0.116 175.215 175.800 -1.168 0.000 1.111 41 F CA 0.213 57.827 58.000 -0.643 0.000 1.359 41 F CB 0.559 39.063 39.000 -0.827 0.000 1.097 41 F HN -0.085 nan 8.300 nan 0.000 0.577 42 F N -1.329 118.513 119.950 -0.180 0.000 2.671 42 F HA 0.244 4.771 4.527 -0.000 0.000 0.384 42 F C 1.122 176.759 175.800 -0.271 0.000 1.351 42 F CA -0.861 56.836 58.000 -0.505 0.000 1.151 42 F CB -0.603 37.986 39.000 -0.685 0.000 1.147 42 F HN -0.127 nan 8.300 nan 0.000 0.513 43 E N 0.492 120.665 120.200 -0.045 0.000 2.110 43 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 43 E C 1.706 178.344 176.600 0.063 0.000 0.988 43 E CA 1.510 57.920 56.400 0.018 0.000 0.804 43 E CB -0.051 29.637 29.700 -0.020 0.000 0.745 43 E HN 0.332 nan 8.360 nan 0.000 0.458 44 S N -0.255 115.462 115.700 0.028 0.000 3.009 44 S HA 0.052 4.521 4.470 -0.000 0.000 0.243 44 S C 0.620 175.483 174.600 0.439 0.000 1.012 44 S CA 0.027 58.310 58.200 0.139 0.000 1.113 44 S CB -0.688 62.561 63.200 0.082 0.000 0.827 44 S HN 0.228 nan 8.310 nan 0.000 0.495 45 F N 0.679 120.682 119.950 0.089 0.000 2.798 45 F HA 0.416 4.943 4.527 -0.000 0.000 0.328 45 F C 1.389 177.221 175.800 0.053 0.000 1.098 45 F CA -0.217 57.833 58.000 0.083 0.000 1.172 45 F CB 0.987 40.052 39.000 0.109 0.000 1.072 45 F HN 0.616 nan 8.300 nan 0.000 0.555 46 G N 1.254 110.186 108.800 0.221 0.000 2.549 46 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.404 46 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.404 46 G C -1.195 173.769 174.900 0.106 0.000 1.292 46 G CA -0.859 44.315 45.100 0.123 0.000 0.935 46 G HN 0.137 nan 8.290 nan 0.000 0.512 47 D N -0.146 120.295 120.400 0.068 0.000 2.451 47 D HA 0.340 4.980 4.640 -0.000 0.000 0.254 47 D C 1.492 177.826 176.300 0.057 0.000 1.204 47 D CA 0.435 54.467 54.000 0.053 0.000 0.896 47 D CB 0.135 40.955 40.800 0.033 0.000 1.136 47 D HN 0.469 nan 8.370 nan 0.000 0.499 48 L N 2.967 124.225 121.223 0.057 0.000 3.014 48 L HA 0.153 4.493 4.340 -0.000 0.000 0.263 48 L C 1.679 178.565 176.870 0.026 0.000 1.207 48 L CA -0.373 54.496 54.840 0.049 0.000 1.017 48 L CB 0.123 42.224 42.059 0.070 0.000 1.360 48 L HN 0.344 nan 8.230 nan 0.000 0.560 49 S N 0.448 116.162 115.700 0.022 0.000 2.557 49 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 49 S C 1.213 175.814 174.600 0.002 0.000 1.092 49 S CA 2.032 60.239 58.200 0.013 0.000 1.310 49 S CB -0.352 62.855 63.200 0.012 0.000 1.147 49 S HN 0.654 nan 8.310 nan 0.000 0.402 50 T N 1.227 115.780 114.554 -0.002 0.000 2.816 50 T HA 0.241 4.591 4.350 -0.000 0.000 0.282 50 T C -1.832 172.858 174.700 -0.017 0.000 0.993 50 T CA -1.537 60.556 62.100 -0.011 0.000 0.994 50 T CB 0.997 69.859 68.868 -0.011 0.000 1.025 50 T HN 0.100 nan 8.240 nan 0.000 0.529 51 P HA 0.001 nan 4.420 nan 0.000 0.219 51 P C 0.910 178.192 177.300 -0.030 0.000 1.150 51 P CA 0.856 63.933 63.100 -0.037 0.000 0.814 51 P CB 0.102 31.771 31.700 -0.051 0.000 0.787 52 D N 0.105 120.491 120.400 -0.025 0.000 2.218 52 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 52 D C 1.995 178.285 176.300 -0.016 0.000 0.976 52 D CA 1.157 55.144 54.000 -0.021 0.000 0.853 52 D CB -0.169 40.620 40.800 -0.018 0.000 0.939 52 D HN 0.144 nan 8.370 nan 0.000 0.481 53 A N 0.210 123.024 122.820 -0.011 0.000 1.935 53 A HA -0.039 4.280 4.320 -0.000 0.000 0.214 53 A C 2.458 180.042 177.584 -0.001 0.000 1.178 53 A CA 0.607 52.642 52.037 -0.003 0.000 0.640 53 A CB -0.329 18.673 19.000 0.004 0.000 0.825 53 A HN 0.118 nan 8.150 nan 0.000 0.447 54 V N 0.123 120.033 119.914 -0.006 0.000 2.270 54 V HA -0.264 3.855 4.120 -0.000 0.000 0.245 54 V C 2.667 178.753 176.094 -0.015 0.000 1.043 54 V CA 1.902 64.198 62.300 -0.006 0.000 1.014 54 V CB -0.832 30.977 31.823 -0.022 0.000 0.645 54 V HN 0.452 nan 8.190 nan 0.000 0.447 55 M N 1.064 120.649 119.600 -0.024 0.000 2.065 55 M HA -0.092 4.388 4.480 -0.000 0.000 0.259 55 M C 2.278 178.564 176.300 -0.024 0.000 1.069 55 M CA 2.279 57.563 55.300 -0.026 0.000 1.110 55 M CB -1.830 30.753 32.600 -0.029 0.000 1.328 55 M HN 0.476 nan 8.290 nan 0.000 0.405 56 G N 0.432 109.219 108.800 -0.022 0.000 2.776 56 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.209 56 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.209 56 G C 0.692 175.578 174.900 -0.024 0.000 1.145 56 G CA -0.101 44.986 45.100 -0.022 0.000 0.791 56 G HN 0.414 nan 8.290 nan 0.000 0.530 57 N N 1.165 119.851 118.700 -0.022 0.000 2.416 57 N HA 0.099 4.839 4.740 -0.000 0.000 0.271 57 N C -1.393 174.082 175.510 -0.058 0.000 1.245 57 N CA -1.493 51.540 53.050 -0.028 0.000 0.940 57 N CB 1.630 40.114 38.487 -0.005 0.000 1.175 57 N HN -0.057 nan 8.380 nan 0.000 0.483 58 P HA -0.185 nan 4.420 nan 0.000 0.215 58 P C 1.178 178.391 177.300 -0.144 0.000 1.157 58 P CA 1.447 64.497 63.100 -0.083 0.000 0.874 58 P CB 0.330 31.989 31.700 -0.068 0.000 0.790 59 K N -0.519 119.742 120.400 -0.232 0.000 2.127 59 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 59 K C 2.003 178.265 176.600 -0.563 0.000 1.047 59 K CA 1.114 57.092 56.287 -0.514 0.000 0.927 59 K CB -1.347 30.708 32.500 -0.742 0.000 0.716 59 K HN 0.137 nan 8.250 nan 0.000 0.450 60 V N 2.277 122.031 119.914 -0.267 0.000 2.231 60 V HA -0.271 3.849 4.120 -0.000 0.000 0.240 60 V C 2.459 178.551 176.094 -0.005 0.000 1.039 60 V CA 2.214 64.478 62.300 -0.061 0.000 0.998 60 V CB -0.516 31.305 31.823 -0.003 0.000 0.639 60 V HN 0.435 nan 8.190 nan 0.000 0.451 61 K N 1.503 121.886 120.400 -0.028 0.000 2.228 61 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 61 K C 1.913 178.512 176.600 -0.001 0.000 1.045 61 K CA 1.996 58.275 56.287 -0.015 0.000 0.931 61 K CB -0.592 31.889 32.500 -0.032 0.000 0.727 61 K HN 0.397 nan 8.250 nan 0.000 0.458 62 A N 0.971 123.781 122.820 -0.016 0.000 1.929 62 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 62 A C 1.997 179.625 177.584 0.074 0.000 1.176 62 A CA 1.488 53.526 52.037 0.003 0.000 0.628 62 A CB -0.672 18.302 19.000 -0.043 0.000 0.816 62 A HN 0.557 nan 8.150 nan 0.000 0.444 63 H N -0.529 118.556 119.070 0.024 0.000 2.403 63 H HA 0.089 4.645 4.556 -0.000 0.000 0.298 63 H C 2.165 177.573 175.328 0.133 0.000 1.059 63 H CA 1.423 57.557 56.048 0.142 0.000 1.363 63 H CB -0.349 29.588 29.762 0.293 0.000 1.410 63 H HN 0.356 nan 8.280 nan 0.000 0.528 64 G N 0.564 109.455 108.800 0.152 0.000 2.446 64 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 64 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 64 G C 1.677 176.610 174.900 0.055 0.000 1.168 64 G CA 0.898 46.052 45.100 0.091 0.000 0.771 64 G HN 0.425 nan 8.290 nan 0.000 0.551 65 K N 0.160 120.581 120.400 0.034 0.000 2.160 65 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 65 K C 2.391 179.024 176.600 0.056 0.000 1.047 65 K CA 1.267 57.574 56.287 0.033 0.000 0.930 65 K CB 0.015 32.525 32.500 0.017 0.000 0.720 65 K HN 0.082 nan 8.250 nan 0.000 0.450 66 K N 0.266 120.679 120.400 0.023 0.000 2.044 66 K HA -0.032 4.287 4.320 -0.000 0.000 0.204 66 K C 2.154 178.798 176.600 0.072 0.000 1.049 66 K CA 0.792 57.090 56.287 0.020 0.000 0.945 66 K CB -0.615 31.848 32.500 -0.062 0.000 0.724 66 K HN 0.003 nan 8.250 nan 0.000 0.440 67 V N 2.268 122.213 119.914 0.052 0.000 2.282 67 V HA -0.238 3.881 4.120 -0.000 0.000 0.249 67 V C 2.484 178.814 176.094 0.393 0.000 1.057 67 V CA 1.575 63.992 62.300 0.195 0.000 1.032 67 V CB -0.433 31.520 31.823 0.216 0.000 0.645 67 V HN 0.223 nan 8.190 nan 0.000 0.447 68 L N -0.213 121.196 121.223 0.311 0.000 2.093 68 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 68 L C 2.486 179.618 176.870 0.436 0.000 1.085 68 L CA 1.643 56.716 54.840 0.388 0.000 0.755 68 L CB -0.912 41.259 42.059 0.186 0.000 0.904 68 L HN 0.484 nan 8.230 nan 0.000 0.435 69 G N -0.620 108.344 108.800 0.274 0.000 2.480 69 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.216 69 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.216 69 G C 1.653 176.691 174.900 0.231 0.000 1.200 69 G CA 0.807 46.041 45.100 0.223 0.000 0.782 69 G HN 0.518 nan 8.290 nan 0.000 0.554 70 A N -0.179 122.770 122.820 0.215 0.000 2.032 70 A HA 0.043 4.363 4.320 -0.000 0.000 0.221 70 A C 2.147 179.843 177.584 0.187 0.000 1.165 70 A CA 1.527 53.675 52.037 0.186 0.000 0.645 70 A CB -0.469 18.676 19.000 0.241 0.000 0.807 70 A HN 0.339 nan 8.150 nan 0.000 0.453 71 F N 0.175 120.264 119.950 0.232 0.000 2.094 71 F HA -0.084 4.442 4.527 -0.000 0.000 0.291 71 F C 2.785 178.595 175.800 0.017 0.000 1.109 71 F CA 1.599 59.698 58.000 0.165 0.000 1.221 71 F CB -0.662 38.447 39.000 0.182 0.000 1.014 71 F HN 0.147 nan 8.300 nan 0.000 0.473 72 S N -0.019 115.863 115.700 0.304 0.000 2.408 72 S HA -0.350 4.120 4.470 -0.000 0.000 0.241 72 S C 1.816 176.435 174.600 0.032 0.000 1.080 72 S CA 1.874 60.170 58.200 0.161 0.000 1.109 72 S CB -0.680 62.707 63.200 0.311 0.000 0.966 72 S HN 0.458 nan 8.310 nan 0.000 0.449 73 D N 0.938 121.373 120.400 0.058 0.000 2.095 73 D HA -0.096 4.543 4.640 -0.000 0.000 0.192 73 D C 2.306 178.593 176.300 -0.022 0.000 0.990 73 D CA 1.573 55.579 54.000 0.010 0.000 0.836 73 D CB -0.857 39.899 40.800 -0.074 0.000 0.979 73 D HN 0.418 nan 8.370 nan 0.000 0.447 74 G N 0.832 109.587 108.800 -0.076 0.000 2.517 74 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.222 74 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.222 74 G C 1.672 176.574 174.900 0.005 0.000 1.109 74 G CA 0.811 45.905 45.100 -0.011 0.000 0.746 74 G HN 0.310 nan 8.290 nan 0.000 0.576 75 L N 0.811 121.997 121.223 -0.062 0.000 2.109 75 L HA 0.301 4.641 4.340 -0.000 0.000 0.207 75 L C 2.628 179.411 176.870 -0.144 0.000 1.086 75 L CA 1.696 56.444 54.840 -0.154 0.000 0.760 75 L CB -0.425 41.403 42.059 -0.385 0.000 0.910 75 L HN 0.206 nan 8.230 nan 0.000 0.437 76 A N -2.749 119.979 122.820 -0.153 0.000 2.532 76 A HA 0.174 4.494 4.320 -0.000 0.000 0.273 76 A C 0.284 177.627 177.584 -0.402 0.000 1.342 76 A CA -0.072 51.824 52.037 -0.235 0.000 0.929 76 A CB -0.650 18.206 19.000 -0.241 0.000 1.051 76 A HN 0.528 nan 8.150 nan 0.000 0.521 77 H N -0.675 118.342 119.070 -0.090 0.000 3.233 77 H HA 0.169 4.725 4.556 -0.000 0.000 0.232 77 H C 0.824 176.108 175.328 -0.074 0.000 1.322 77 H CA -0.213 55.779 56.048 -0.093 0.000 1.043 77 H CB -0.082 29.596 29.762 -0.140 0.000 2.572 77 H HN 0.372 nan 8.280 nan 0.000 0.597 78 L N -0.324 120.915 121.223 0.027 0.000 2.131 78 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 78 L C 2.444 179.328 176.870 0.023 0.000 1.092 78 L CA 1.308 56.161 54.840 0.021 0.000 0.759 78 L CB -0.094 41.963 42.059 -0.003 0.000 0.903 78 L HN 0.185 nan 8.230 nan 0.000 0.435 79 D N 1.203 121.617 120.400 0.023 0.000 2.126 79 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 79 D C 0.908 177.213 176.300 0.009 0.000 1.001 79 D CA 1.409 55.419 54.000 0.016 0.000 0.841 79 D CB -0.042 40.772 40.800 0.024 0.000 0.949 79 D HN 0.269 nan 8.370 nan 0.000 0.446 80 N N -0.460 118.250 118.700 0.016 0.000 2.746 80 N HA 0.142 4.881 4.740 -0.000 0.000 0.250 80 N C 0.014 175.499 175.510 -0.042 0.000 1.146 80 N CA -0.296 52.738 53.050 -0.027 0.000 0.828 80 N CB 0.547 39.001 38.487 -0.055 0.000 1.158 80 N HN -0.030 nan 8.380 nan 0.000 0.519 81 L N 2.555 123.774 121.223 -0.007 0.000 2.202 81 L HA 0.288 4.627 4.340 -0.000 0.000 0.205 81 L C 1.632 178.547 176.870 0.075 0.000 1.083 81 L CA 1.227 56.093 54.840 0.044 0.000 0.790 81 L CB -0.155 41.962 42.059 0.098 0.000 0.942 81 L HN 0.355 nan 8.230 nan 0.000 0.452 82 K N -0.057 120.344 120.400 0.002 0.000 1.980 82 K HA -0.130 4.190 4.320 -0.000 0.000 0.223 82 K C 1.995 178.560 176.600 -0.057 0.000 1.052 82 K CA 1.707 57.960 56.287 -0.056 0.000 0.974 82 K CB -1.639 30.747 32.500 -0.191 0.000 0.734 82 K HN 0.300 nan 8.250 nan 0.000 0.447 83 G N 0.231 108.963 108.800 -0.113 0.000 2.529 83 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 83 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 83 G C 1.565 176.381 174.900 -0.140 0.000 1.177 83 G CA 2.010 47.043 45.100 -0.113 0.000 0.773 83 G HN 0.368 nan 8.290 nan 0.000 0.573 84 T N 0.827 115.238 114.554 -0.239 0.000 2.680 84 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 84 T C 1.772 176.228 174.700 -0.407 0.000 1.033 84 T CA 1.368 63.223 62.100 -0.407 0.000 1.152 84 T CB -0.362 68.138 68.868 -0.614 0.000 0.859 84 T HN 0.309 nan 8.240 nan 0.000 0.452 85 F N 0.709 120.578 119.950 -0.136 0.000 2.731 85 F HA 0.413 4.940 4.527 -0.000 0.000 0.304 85 F C 2.066 177.810 175.800 -0.093 0.000 1.133 85 F CA -0.411 57.509 58.000 -0.132 0.000 1.380 85 F CB -0.341 38.551 39.000 -0.180 0.000 1.079 85 F HN 0.110 nan 8.300 nan 0.000 0.550 86 A N 0.340 123.188 122.820 0.048 0.000 1.859 86 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 86 A C 2.323 179.930 177.584 0.038 0.000 1.198 86 A CA 2.628 54.693 52.037 0.047 0.000 0.629 86 A CB -1.173 17.832 19.000 0.008 0.000 0.830 86 A HN 0.324 nan 8.150 nan 0.000 0.446 87 T N 0.669 115.235 114.554 0.020 0.000 2.580 87 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 87 T C 1.855 176.587 174.700 0.053 0.000 1.063 87 T CA 1.609 63.722 62.100 0.021 0.000 1.170 87 T CB -0.625 68.250 68.868 0.012 0.000 0.863 87 T HN 0.351 nan 8.240 nan 0.000 0.418 88 L N 0.966 122.253 121.223 0.106 0.000 2.051 88 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 88 L C 2.901 179.866 176.870 0.157 0.000 1.076 88 L CA 1.484 56.437 54.840 0.189 0.000 0.758 88 L CB -0.762 41.442 42.059 0.242 0.000 0.890 88 L HN 0.336 nan 8.230 nan 0.000 0.433 89 S N -0.240 115.492 115.700 0.053 0.000 2.354 89 S HA -0.259 4.211 4.470 -0.000 0.000 0.219 89 S C 1.855 176.427 174.600 -0.047 0.000 1.035 89 S CA 1.775 59.957 58.200 -0.030 0.000 1.037 89 S CB -0.216 62.979 63.200 -0.009 0.000 0.956 89 S HN 0.419 nan 8.310 nan 0.000 0.428 90 E N 0.099 120.270 120.200 -0.049 0.000 2.086 90 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 90 E C 2.099 178.652 176.600 -0.078 0.000 1.012 90 E CA 1.653 58.003 56.400 -0.083 0.000 0.812 90 E CB -0.375 29.294 29.700 -0.052 0.000 0.743 90 E HN 0.500 nan 8.360 nan 0.000 0.453 91 L N 0.057 121.262 121.223 -0.029 0.000 2.093 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 91 L C 1.705 178.490 176.870 -0.142 0.000 1.085 91 L CA 1.984 56.775 54.840 -0.080 0.000 0.755 91 L CB -0.221 41.796 42.059 -0.069 0.000 0.904 91 L HN 0.085 nan 8.230 nan 0.000 0.435 92 H N -2.403 116.651 119.070 -0.027 0.000 2.562 92 H HA 0.153 4.708 4.556 -0.000 0.000 0.267 92 H C 1.653 177.013 175.328 0.054 0.000 0.959 92 H CA 0.737 56.826 56.048 0.068 0.000 1.204 92 H CB 0.006 29.919 29.762 0.252 0.000 1.430 92 H HN 0.379 nan 8.280 nan 0.000 0.545 93 C N 0.215 119.508 119.300 -0.012 0.000 4.528 93 C HA -0.023 4.436 4.460 -0.000 0.000 0.143 93 C C 1.959 176.784 174.990 -0.275 0.000 2.209 93 C CA 0.435 59.292 59.018 -0.268 0.000 1.389 93 C CB -0.499 26.771 27.740 -0.785 0.000 2.055 93 C HN 0.668 nan 8.230 nan 0.000 0.408 94 D N 0.923 121.156 120.400 -0.278 0.000 2.417 94 D HA -0.137 4.503 4.640 -0.000 0.000 0.225 94 D C 1.432 177.577 176.300 -0.258 0.000 0.983 94 D CA 1.213 55.115 54.000 -0.163 0.000 0.949 94 D CB -0.253 40.484 40.800 -0.104 0.000 0.879 94 D HN 0.332 nan 8.370 nan 0.000 0.520 95 K N -0.757 119.413 120.400 -0.383 0.000 2.443 95 K HA 0.296 4.615 4.320 -0.000 0.000 0.200 95 K C 1.621 177.961 176.600 -0.433 0.000 1.278 95 K CA 0.086 56.176 56.287 -0.329 0.000 0.925 95 K CB 0.416 32.824 32.500 -0.153 0.000 1.225 95 K HN 0.221 nan 8.250 nan 0.000 0.514 96 L N 0.713 121.710 121.223 -0.377 0.000 2.638 96 L HA 0.147 4.487 4.340 -0.000 0.000 0.232 96 L C -0.457 176.454 176.870 0.068 0.000 1.099 96 L CA 0.064 54.832 54.840 -0.121 0.000 0.883 96 L CB 0.021 42.021 42.059 -0.099 0.000 1.136 96 L HN 0.302 nan 8.230 nan 0.000 0.492 97 H N -0.775 118.417 119.070 0.203 0.000 2.604 97 H HA -0.118 4.438 4.556 -0.000 0.000 0.321 97 H C -0.139 175.353 175.328 0.275 0.000 1.132 97 H CA 0.144 56.346 56.048 0.256 0.000 1.129 97 H CB -2.138 27.744 29.762 0.199 0.000 1.526 97 H HN 0.036 nan 8.280 nan 0.000 0.415 98 V N 0.618 120.659 119.914 0.212 0.000 2.644 98 V HA 0.093 4.213 4.120 -0.000 0.000 0.295 98 V C 0.988 177.027 176.094 -0.092 0.000 1.053 98 V CA -0.386 61.875 62.300 -0.065 0.000 0.987 98 V CB 1.968 33.576 31.823 -0.359 0.000 1.006 98 V HN 0.281 nan 8.190 nan 0.000 0.472 99 D N 4.303 124.577 120.400 -0.209 0.000 2.312 99 D HA 0.284 4.924 4.640 -0.000 0.000 0.252 99 D C -1.606 174.421 176.300 -0.454 0.000 1.150 99 D CA -1.444 52.398 54.000 -0.264 0.000 0.870 99 D CB 1.754 42.457 40.800 -0.162 0.000 1.153 99 D HN 0.248 nan 8.370 nan 0.000 0.457 100 P HA -0.245 nan 4.420 nan 0.000 0.219 100 P C 0.926 178.148 177.300 -0.131 0.000 1.151 100 P CA 1.065 64.098 63.100 -0.113 0.000 0.850 100 P CB 0.274 31.989 31.700 0.026 0.000 0.784 101 E N 0.121 120.230 120.200 -0.152 0.000 2.058 101 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 101 E C 1.509 178.066 176.600 -0.071 0.000 0.997 101 E CA 1.789 58.143 56.400 -0.077 0.000 0.801 101 E CB -1.122 28.531 29.700 -0.078 0.000 0.746 101 E HN 0.332 nan 8.360 nan 0.000 0.450 102 N N -1.019 117.585 118.700 -0.160 0.000 2.519 102 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 102 N C 0.786 176.279 175.510 -0.028 0.000 1.062 102 N CA 0.419 53.420 53.050 -0.081 0.000 0.910 102 N CB -0.122 38.315 38.487 -0.084 0.000 0.958 102 N HN 0.169 nan 8.380 nan 0.000 0.445 103 F N 0.700 120.672 119.950 0.037 0.000 2.416 103 F HA 0.132 4.659 4.527 -0.000 0.000 0.296 103 F C 2.087 177.910 175.800 0.039 0.000 1.099 103 F CA 0.321 58.326 58.000 0.009 0.000 1.427 103 F CB -0.162 38.813 39.000 -0.042 0.000 1.079 103 F HN -0.182 nan 8.300 nan 0.000 0.536 104 R N -0.024 120.592 120.500 0.193 0.000 2.148 104 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 104 R C 2.198 178.559 176.300 0.102 0.000 1.088 104 R CA 0.581 56.761 56.100 0.134 0.000 0.985 104 R CB -0.687 29.663 30.300 0.084 0.000 0.880 104 R HN 0.166 nan 8.270 nan 0.000 0.451 105 L N -0.209 121.049 121.223 0.057 0.000 2.044 105 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 105 L C 2.063 179.004 176.870 0.119 0.000 1.075 105 L CA 1.209 56.039 54.840 -0.016 0.000 0.747 105 L CB -0.942 41.004 42.059 -0.189 0.000 0.903 105 L HN 0.230 nan 8.230 nan 0.000 0.435 106 L N 0.442 121.769 121.223 0.174 0.000 2.083 106 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 106 L C 2.324 179.312 176.870 0.196 0.000 1.083 106 L CA 2.007 56.972 54.840 0.208 0.000 0.752 106 L CB -0.887 41.330 42.059 0.263 0.000 0.899 106 L HN 0.180 nan 8.230 nan 0.000 0.433 107 G N -1.230 107.708 108.800 0.231 0.000 2.421 107 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 107 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 107 G C 1.407 176.400 174.900 0.155 0.000 1.143 107 G CA 0.797 46.032 45.100 0.226 0.000 0.784 107 G HN 0.550 nan 8.290 nan 0.000 0.541 108 N N 0.154 118.944 118.700 0.150 0.000 2.171 108 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 108 N C 2.491 178.079 175.510 0.130 0.000 1.021 108 N CA 1.347 54.481 53.050 0.140 0.000 0.854 108 N CB -0.051 38.511 38.487 0.125 0.000 0.994 108 N HN 0.296 nan 8.380 nan 0.000 0.426 109 V N 0.156 120.157 119.914 0.146 0.000 2.358 109 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 109 V C 2.209 178.322 176.094 0.031 0.000 1.047 109 V CA 1.197 63.561 62.300 0.106 0.000 1.035 109 V CB -1.060 30.836 31.823 0.122 0.000 0.658 109 V HN 0.269 nan 8.190 nan 0.000 0.452 110 L N 0.111 121.343 121.223 0.015 0.000 2.013 110 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 110 L C 2.645 179.459 176.870 -0.094 0.000 1.073 110 L CA 2.182 56.977 54.840 -0.074 0.000 0.753 110 L CB -0.251 41.711 42.059 -0.162 0.000 0.890 110 L HN 0.266 nan 8.230 nan 0.000 0.432 111 V N -0.667 119.240 119.914 -0.013 0.000 2.392 111 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 111 V C 2.596 178.651 176.094 -0.064 0.000 1.059 111 V CA 2.020 64.336 62.300 0.026 0.000 1.051 111 V CB -0.690 31.258 31.823 0.209 0.000 0.658 111 V HN 0.636 nan 8.190 nan 0.000 0.455 112 C N -1.008 118.281 119.300 -0.018 0.000 2.446 112 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 112 C C 2.730 177.656 174.990 -0.108 0.000 1.275 112 C CA 0.659 59.652 59.018 -0.043 0.000 1.727 112 C CB -0.757 26.973 27.740 -0.017 0.000 2.010 112 C HN 0.443 nan 8.230 nan 0.000 0.486 113 V N 1.126 120.980 119.914 -0.100 0.000 2.392 113 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 113 V C 2.314 178.319 176.094 -0.148 0.000 1.059 113 V CA 1.856 64.115 62.300 -0.070 0.000 1.051 113 V CB -0.565 31.226 31.823 -0.054 0.000 0.658 113 V HN 0.561 nan 8.190 nan 0.000 0.455 114 L N -0.214 120.807 121.223 -0.337 0.000 2.044 114 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 114 L C 2.772 179.212 176.870 -0.715 0.000 1.075 114 L CA 1.443 55.930 54.840 -0.589 0.000 0.747 114 L CB -0.923 40.653 42.059 -0.804 0.000 0.903 114 L HN 0.345 nan 8.230 nan 0.000 0.435 115 A N -0.986 121.386 122.820 -0.746 0.000 1.986 115 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 115 A C 2.078 179.603 177.584 -0.098 0.000 1.171 115 A CA 1.866 53.689 52.037 -0.357 0.000 0.640 115 A CB -0.926 18.065 19.000 -0.015 0.000 0.811 115 A HN 0.549 nan 8.150 nan 0.000 0.451 116 H N -2.079 116.829 119.070 -0.270 0.000 2.290 116 H HA -0.108 4.447 4.556 -0.000 0.000 0.306 116 H C 2.167 177.316 175.328 -0.299 0.000 1.049 116 H CA 0.952 56.836 56.048 -0.273 0.000 1.288 116 H CB -0.173 29.365 29.762 -0.374 0.000 1.406 116 H HN 0.560 nan 8.280 nan 0.000 0.515 117 H N -0.343 118.489 119.070 -0.398 0.000 2.330 117 H HA -0.198 4.357 4.556 -0.000 0.000 0.290 117 H C 2.189 177.223 175.328 -0.490 0.000 1.111 117 H CA 2.062 57.741 56.048 -0.615 0.000 1.226 117 H CB -0.509 28.728 29.762 -0.875 0.000 1.355 117 H HN 0.421 nan 8.280 nan 0.000 0.485 118 F N -0.079 119.850 119.950 -0.036 0.000 2.619 118 F HA 0.128 4.655 4.527 -0.000 0.000 0.293 118 F C 2.106 177.926 175.800 0.034 0.000 1.119 118 F CA 0.138 58.133 58.000 -0.009 0.000 1.445 118 F CB 0.190 39.189 39.000 -0.000 0.000 1.119 118 F HN 0.304 nan 8.300 nan 0.000 0.573 119 G N 1.304 110.208 108.800 0.173 0.000 2.634 119 G HA2 -0.460 3.499 3.960 -0.000 0.000 0.309 119 G HA3 -0.460 3.499 3.960 -0.000 0.000 0.309 119 G C 1.052 176.078 174.900 0.209 0.000 1.265 119 G CA 0.763 45.958 45.100 0.159 0.000 0.998 119 G HN 0.265 nan 8.290 nan 0.000 0.551 120 K N 0.400 120.891 120.400 0.152 0.000 2.163 120 K HA -0.229 4.090 4.320 -0.000 0.000 0.210 120 K C 2.456 179.148 176.600 0.153 0.000 1.048 120 K CA 2.367 58.734 56.287 0.133 0.000 0.928 120 K CB -0.246 32.308 32.500 0.091 0.000 0.716 120 K HN 0.656 nan 8.250 nan 0.000 0.459 121 E N -0.680 119.627 120.200 0.178 0.000 2.268 121 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 121 E C 0.317 177.051 176.600 0.223 0.000 0.995 121 E CA 0.158 56.653 56.400 0.158 0.000 0.836 121 E CB -0.024 29.747 29.700 0.120 0.000 0.763 121 E HN 0.171 nan 8.360 nan 0.000 0.491 122 F N 2.947 122.968 119.950 0.118 0.000 2.651 122 F HA 0.027 4.554 4.527 -0.000 0.000 0.369 122 F C 0.081 175.944 175.800 0.105 0.000 1.187 122 F CA -0.047 58.034 58.000 0.134 0.000 1.335 122 F CB -0.849 38.255 39.000 0.173 0.000 1.707 122 F HN -0.282 nan 8.300 nan 0.000 0.637 123 T N 3.985 118.533 114.554 -0.010 0.000 2.908 123 T HA -0.041 4.309 4.350 -0.000 0.000 0.325 123 T C -1.184 173.421 174.700 -0.159 0.000 1.092 123 T CA -0.706 61.362 62.100 -0.052 0.000 1.125 123 T CB 0.551 69.397 68.868 -0.037 0.000 1.016 123 T HN 0.198 nan 8.240 nan 0.000 0.550 124 P HA -0.087 nan 4.420 nan 0.000 0.216 124 P C -1.480 175.742 177.300 -0.129 0.000 1.154 124 P CA 1.307 64.351 63.100 -0.094 0.000 0.865 124 P CB -0.819 30.858 31.700 -0.038 0.000 0.789 125 P HA -0.108 nan 4.420 nan 0.000 0.216 125 P C 1.621 178.839 177.300 -0.137 0.000 1.153 125 P CA 1.075 64.115 63.100 -0.100 0.000 0.848 125 P CB -0.426 31.230 31.700 -0.073 0.000 0.787 126 V N -0.072 119.730 119.914 -0.186 0.000 2.407 126 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 126 V C 2.702 178.635 176.094 -0.268 0.000 1.055 126 V CA 2.000 64.184 62.300 -0.192 0.000 1.049 126 V CB -1.171 30.546 31.823 -0.177 0.000 0.662 126 V HN 0.211 nan 8.190 nan 0.000 0.455 127 Q N 0.473 119.955 119.800 -0.529 0.000 1.993 127 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 127 Q C 2.267 178.234 176.000 -0.054 0.000 0.984 127 Q CA 2.185 57.747 55.803 -0.402 0.000 0.837 127 Q CB -0.454 28.077 28.738 -0.344 0.000 0.902 127 Q HN 0.541 nan 8.270 nan 0.000 0.423 128 A N 0.720 123.495 122.820 -0.074 0.000 2.054 128 A HA -0.240 4.080 4.320 -0.000 0.000 0.223 128 A C 2.194 179.763 177.584 -0.026 0.000 1.169 128 A CA 2.027 54.047 52.037 -0.027 0.000 0.655 128 A CB -0.993 17.981 19.000 -0.043 0.000 0.812 128 A HN 0.637 nan 8.150 nan 0.000 0.462 129 A N -1.670 121.110 122.820 -0.067 0.000 1.855 129 A HA 0.091 4.411 4.320 -0.000 0.000 0.213 129 A C 2.049 179.566 177.584 -0.112 0.000 1.195 129 A CA 1.311 53.270 52.037 -0.128 0.000 0.610 129 A CB -0.741 18.124 19.000 -0.225 0.000 0.837 129 A HN 0.501 nan 8.150 nan 0.000 0.444 130 Y N 0.453 120.798 120.300 0.075 0.000 2.181 130 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 130 Y C 2.741 178.729 175.900 0.147 0.000 1.146 130 Y CA 1.671 59.870 58.100 0.163 0.000 1.164 130 Y CB -0.214 38.437 38.460 0.319 0.000 0.982 130 Y HN 0.292 nan 8.280 nan 0.000 0.515 131 Q N 0.512 120.464 119.800 0.253 0.000 2.308 131 Q HA -0.212 4.128 4.340 -0.000 0.000 0.209 131 Q C 1.849 177.929 176.000 0.135 0.000 0.985 131 Q CA 1.458 57.372 55.803 0.184 0.000 0.881 131 Q CB -0.210 28.604 28.738 0.128 0.000 0.917 131 Q HN 0.555 nan 8.270 nan 0.000 0.443 132 K N -0.587 119.870 120.400 0.095 0.000 2.098 132 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 132 K C 2.207 178.858 176.600 0.084 0.000 1.051 132 K CA 0.754 57.080 56.287 0.065 0.000 0.957 132 K CB 0.129 32.640 32.500 0.019 0.000 0.738 132 K HN -0.051 nan 8.250 nan 0.000 0.447 133 V N 1.274 121.248 119.914 0.099 0.000 2.237 133 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 133 V C 2.281 178.494 176.094 0.198 0.000 1.046 133 V CA 1.568 63.948 62.300 0.133 0.000 1.007 133 V CB -0.442 31.481 31.823 0.167 0.000 0.638 133 V HN 0.059 nan 8.190 nan 0.000 0.445 134 V N 0.439 120.522 119.914 0.281 0.000 2.313 134 V HA -0.364 3.756 4.120 -0.000 0.000 0.253 134 V C 2.643 178.848 176.094 0.185 0.000 1.070 134 V CA 2.435 64.920 62.300 0.309 0.000 1.057 134 V CB -1.281 30.711 31.823 0.282 0.000 0.653 134 V HN 0.589 nan 8.190 nan 0.000 0.450 135 A N 0.342 123.246 122.820 0.139 0.000 1.840 135 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 135 A C 2.479 180.100 177.584 0.062 0.000 1.198 135 A CA 1.614 53.709 52.037 0.098 0.000 0.608 135 A CB -1.440 17.613 19.000 0.088 0.000 0.839 135 A HN 0.541 nan 8.150 nan 0.000 0.443 136 G N -0.775 108.061 108.800 0.060 0.000 2.532 136 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.222 136 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.222 136 G C 1.348 176.245 174.900 -0.006 0.000 1.102 136 G CA 1.461 46.583 45.100 0.038 0.000 0.742 136 G HN 0.351 nan 8.290 nan 0.000 0.577 137 V N 0.553 120.438 119.914 -0.049 0.000 2.685 137 V HA 0.132 4.252 4.120 -0.000 0.000 0.244 137 V C 3.123 179.006 176.094 -0.352 0.000 1.054 137 V CA 1.384 63.520 62.300 -0.273 0.000 1.076 137 V CB -0.194 31.403 31.823 -0.376 0.000 0.725 137 V HN 0.423 nan 8.190 nan 0.000 0.467 138 A N 0.685 123.424 122.820 -0.135 0.000 2.019 138 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 138 A C 2.001 179.579 177.584 -0.010 0.000 1.164 138 A CA 1.880 53.889 52.037 -0.046 0.000 0.644 138 A CB -0.481 18.584 19.000 0.108 0.000 0.805 138 A HN 0.620 nan 8.150 nan 0.000 0.449 139 N N 0.402 119.098 118.700 -0.006 0.000 2.197 139 N HA -0.020 4.719 4.740 -0.000 0.000 0.184 139 N C 2.054 177.589 175.510 0.041 0.000 1.030 139 N CA 1.379 54.467 53.050 0.063 0.000 0.851 139 N CB -0.751 37.778 38.487 0.070 0.000 1.003 139 N HN 0.399 nan 8.380 nan 0.000 0.430 140 A N 2.530 125.325 122.820 -0.041 0.000 1.884 140 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 140 A C 2.415 179.959 177.584 -0.067 0.000 1.197 140 A CA 1.278 53.301 52.037 -0.023 0.000 0.637 140 A CB -1.104 17.919 19.000 0.038 0.000 0.827 140 A HN 0.210 nan 8.150 nan 0.000 0.450 141 L N -1.028 119.994 121.223 -0.336 0.000 1.997 141 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 141 L C 3.169 179.959 176.870 -0.135 0.000 1.074 141 L CA 1.493 56.049 54.840 -0.474 0.000 0.763 141 L CB -0.738 40.600 42.059 -1.201 0.000 0.890 141 L HN 0.509 nan 8.230 nan 0.000 0.434 142 A N -0.869 121.996 122.820 0.075 0.000 1.927 142 A HA -0.366 3.954 4.320 -0.000 0.000 0.220 142 A C 1.914 179.631 177.584 0.221 0.000 1.185 142 A CA 2.157 54.411 52.037 0.363 0.000 0.639 142 A CB -0.965 18.265 19.000 0.382 0.000 0.820 142 A HN 0.652 nan 8.150 nan 0.000 0.451 143 H N 0.472 119.572 119.070 0.051 0.000 2.237 143 H HA -0.215 4.341 4.556 -0.000 0.000 0.266 143 H C 0.368 175.406 175.328 -0.484 0.000 1.136 143 H CA 2.305 58.302 56.048 -0.084 0.000 1.236 143 H CB -0.242 29.507 29.762 -0.021 0.000 1.480 143 H HN 0.250 nan 8.280 nan 0.000 0.570 144 K N 0.580 120.640 120.400 -0.567 0.000 2.199 144 K HA -0.038 4.282 4.320 -0.000 0.000 0.226 144 K C -0.539 175.623 176.600 -0.730 0.000 1.237 144 K CA 0.383 56.265 56.287 -0.676 0.000 1.170 144 K CB -0.638 31.590 32.500 -0.453 0.000 1.418 144 K HN 0.578 nan 8.250 nan 0.000 0.255 145 Y N -0.976 119.028 120.300 -0.494 0.000 2.922 145 Y HA 0.015 4.565 4.550 -0.000 0.000 0.294 145 Y C 0.022 175.828 175.900 -0.157 0.000 0.979 145 Y CA -0.713 57.253 58.100 -0.224 0.000 1.228 145 Y CB 0.142 38.553 38.460 -0.081 0.000 1.425 145 Y HN 0.562 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.100 119.070 0.050 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.063 56.048 0.025 0.000 1.023 146 H CB 0.000 29.799 29.762 0.061 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496