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 2a67_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKNRALLLI DFQKGIESPT QQLYRLPAVL DKVNQRIAVY RQHHAPIIFV DATA SEQUENCE QHEETELPFG SDSWQLFEKL DTQPTDFFIR KTHANAFYQT NLNDLLTEQA DATA SEQUENCE VQTLEIAGVQ TEFCVDTTIR XAHGLGYTCL XTPKTTSTLD NGHLTAAQII DATA SEQUENCE QHHEAIWAGR FLTFLS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.516 177.584 -0.113 0.000 1.274 0 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 0 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 3 N N 0.957 119.682 118.700 0.041 0.000 2.716 3 N HA -0.259 4.481 4.740 0.000 0.000 0.250 3 N C -1.128 174.421 175.510 0.065 0.000 1.033 3 N CA 1.191 54.272 53.050 0.051 0.000 0.727 3 N CB -0.744 37.769 38.487 0.043 0.000 0.950 3 N HN 0.448 nan 8.380 nan 0.000 0.541 4 R N 0.009 120.554 120.500 0.075 0.000 2.604 4 R HA 0.788 5.128 4.340 0.000 0.000 0.281 4 R C -1.696 174.712 176.300 0.179 0.000 1.020 4 R CA -0.515 55.648 56.100 0.105 0.000 0.899 4 R CB 1.438 31.780 30.300 0.070 0.000 1.205 4 R HN 0.127 nan 8.270 nan 0.000 0.450 5 A N 3.654 126.567 122.820 0.155 0.000 2.401 5 A HA 0.554 4.874 4.320 0.000 0.000 0.310 5 A C -1.711 175.828 177.584 -0.074 0.000 1.075 5 A CA -0.741 51.353 52.037 0.095 0.000 0.746 5 A CB 1.642 20.617 19.000 -0.041 0.000 1.277 5 A HN 0.585 nan 8.150 nan 0.000 0.425 6 L N 1.778 122.717 121.223 -0.475 0.000 2.281 6 L HA 0.592 4.932 4.340 0.000 0.000 0.285 6 L C -0.892 175.706 176.870 -0.453 0.000 1.074 6 L CA -0.349 54.048 54.840 -0.738 0.000 0.817 6 L CB 0.890 42.123 42.059 -1.376 0.000 1.168 6 L HN 0.602 nan 8.230 nan 0.000 0.434 7 L N 6.812 127.833 121.223 -0.336 0.000 2.295 7 L HA 0.510 4.850 4.340 0.000 0.000 0.281 7 L C -1.329 175.399 176.870 -0.237 0.000 1.018 7 L CA -0.077 54.592 54.840 -0.284 0.000 0.841 7 L CB 0.827 42.735 42.059 -0.251 0.000 1.218 7 L HN 0.517 nan 8.230 nan 0.000 0.424 8 L N 6.655 127.728 121.223 -0.250 0.000 2.276 8 L HA 0.497 4.837 4.340 0.000 0.000 0.286 8 L C -0.486 176.361 176.870 -0.038 0.000 1.024 8 L CA -0.383 54.419 54.840 -0.064 0.000 0.826 8 L CB 1.223 43.219 42.059 -0.105 0.000 1.211 8 L HN 0.514 nan 8.230 nan 0.000 0.422 9 I N 3.662 124.113 120.570 -0.197 0.000 2.312 9 I HA 0.215 4.385 4.170 0.000 0.000 0.290 9 I C -0.284 175.587 176.117 -0.409 0.000 1.008 9 I CA -0.251 60.901 61.300 -0.248 0.000 1.226 9 I CB 0.971 38.836 38.000 -0.225 0.000 1.371 9 I HN 0.607 nan 8.210 nan 0.000 0.468 10 D N 4.225 124.501 120.400 -0.206 0.000 2.800 10 D HA -0.227 4.413 4.640 0.000 0.000 0.232 10 D C -0.417 175.761 176.300 -0.202 0.000 1.137 10 D CA 1.009 54.896 54.000 -0.188 0.000 0.718 10 D CB -1.371 39.327 40.800 -0.170 0.000 1.084 10 D HN 0.270 nan 8.370 nan 0.000 0.432 11 F N 1.303 121.258 119.950 0.009 0.000 2.626 11 F HA 0.240 4.768 4.527 0.000 0.000 0.353 11 F C 1.224 176.740 175.800 -0.472 0.000 1.230 11 F CA 0.142 58.180 58.000 0.064 0.000 1.298 11 F CB 0.129 39.310 39.000 0.301 0.000 1.670 11 F HN -0.121 nan 8.300 nan 0.000 0.633 12 Q N 0.579 120.008 119.800 -0.619 0.000 2.342 12 Q HA 0.305 4.645 4.340 0.000 0.000 0.267 12 Q C 1.011 176.399 176.000 -1.020 0.000 1.038 12 Q CA -0.956 54.398 55.803 -0.749 0.000 0.832 12 Q CB 2.351 30.838 28.738 -0.420 0.000 1.323 12 Q HN 0.322 nan 8.270 nan 0.000 0.448 13 K N 0.964 120.913 120.400 -0.751 0.000 2.089 13 K HA -0.184 4.136 4.320 0.000 0.000 0.210 13 K C 1.504 178.046 176.600 -0.097 0.000 1.048 13 K CA 1.632 57.714 56.287 -0.341 0.000 0.926 13 K CB -0.256 32.185 32.500 -0.097 0.000 0.714 13 K HN 0.816 nan 8.250 nan 0.000 0.448 14 G N 0.984 109.730 108.800 -0.090 0.000 3.061 14 G HA2 -0.050 3.910 3.960 0.000 0.000 0.208 14 G HA3 -0.050 3.910 3.960 0.000 0.000 0.208 14 G C 1.161 176.070 174.900 0.016 0.000 1.175 14 G CA -0.115 44.984 45.100 -0.002 0.000 0.812 14 G HN 0.058 nan 8.290 nan 0.000 0.523 15 I N -0.188 120.390 120.570 0.015 0.000 2.202 15 I HA -0.004 4.166 4.170 0.000 0.000 0.242 15 I C 0.700 176.863 176.117 0.076 0.000 1.091 15 I CA 0.900 62.229 61.300 0.047 0.000 1.368 15 I CB -0.773 37.261 38.000 0.057 0.000 1.058 15 I HN 0.211 nan 8.210 nan 0.000 0.410 16 E N 1.281 121.548 120.200 0.112 0.000 7.549 16 E HA -0.106 4.244 4.350 0.000 0.000 0.402 16 E C -0.355 176.306 176.600 0.101 0.000 0.538 16 E CA 0.647 57.134 56.400 0.145 0.000 1.020 16 E CB -0.660 29.193 29.700 0.254 0.000 0.947 16 E HN 0.549 nan 8.360 nan 0.000 0.262 17 S N 0.475 116.231 115.700 0.093 0.000 2.718 17 S HA 0.473 4.943 4.470 0.000 0.000 0.271 17 S C -3.279 171.357 174.600 0.060 0.000 0.999 17 S CA -1.134 57.108 58.200 0.070 0.000 0.899 17 S CB 1.604 64.836 63.200 0.054 0.000 1.148 17 S HN 0.099 nan 8.310 nan 0.000 0.463 18 P HA 0.246 nan 4.420 nan 0.000 0.266 18 P C 1.149 178.471 177.300 0.037 0.000 1.195 18 P CA 1.959 65.082 63.100 0.039 0.000 0.768 18 P CB 0.518 32.237 31.700 0.031 0.000 0.838 19 T N -0.626 113.949 114.554 0.035 0.000 11.087 19 T HA -0.344 4.006 4.350 0.000 0.000 0.385 19 T C 0.432 175.156 174.700 0.040 0.000 1.679 19 T CA 1.265 63.385 62.100 0.033 0.000 2.690 19 T CB -2.195 66.688 68.868 0.026 0.000 2.619 19 T HN 0.612 nan 8.240 nan 0.000 0.900 20 Q N 2.227 122.056 119.800 0.048 0.000 2.706 20 Q HA 0.450 4.790 4.340 0.000 0.000 0.250 20 Q C -0.768 175.277 176.000 0.075 0.000 1.120 20 Q CA -0.762 55.076 55.803 0.058 0.000 0.972 20 Q CB 0.538 29.308 28.738 0.053 0.000 1.173 20 Q HN 0.543 nan 8.270 nan 0.000 0.522 21 Q N 2.815 122.662 119.800 0.078 0.000 2.307 21 Q HA 0.349 4.689 4.340 0.000 0.000 0.262 21 Q C -0.550 175.517 176.000 0.112 0.000 0.961 21 Q CA -0.560 55.295 55.803 0.088 0.000 0.882 21 Q CB 1.955 30.735 28.738 0.070 0.000 1.264 21 Q HN 0.684 nan 8.270 nan 0.000 0.446 22 L N 2.701 123.996 121.223 0.120 0.000 2.410 22 L HA 0.070 4.410 4.340 0.000 0.000 0.273 22 L C 0.188 177.153 176.870 0.158 0.000 1.152 22 L CA -0.436 54.492 54.840 0.147 0.000 0.855 22 L CB -0.148 42.004 42.059 0.155 0.000 1.129 22 L HN 0.503 nan 8.230 nan 0.000 0.463 23 Y N 4.890 125.218 120.300 0.048 0.000 2.745 23 Y HA -0.075 4.475 4.550 0.000 0.000 0.335 23 Y C 0.974 176.895 175.900 0.034 0.000 1.212 23 Y CA -0.212 57.910 58.100 0.036 0.000 1.535 23 Y CB -0.196 38.285 38.460 0.035 0.000 1.220 23 Y HN 0.545 nan 8.280 nan 0.000 0.531 24 R N 3.496 123.753 120.500 -0.405 0.000 3.516 24 R HA -0.276 4.064 4.340 0.000 0.000 0.271 24 R C 1.098 177.299 176.300 -0.166 0.000 1.098 24 R CA 0.644 56.516 56.100 -0.381 0.000 0.732 24 R CB -1.697 28.238 30.300 -0.608 0.000 1.152 24 R HN 0.746 nan 8.270 nan 0.000 0.455 25 L N 1.055 122.220 121.223 -0.097 0.000 2.012 25 L HA -0.076 4.264 4.340 0.000 0.000 0.210 25 L C -0.826 175.962 176.870 -0.137 0.000 1.073 25 L CA 2.052 56.844 54.840 -0.080 0.000 0.748 25 L CB -0.595 41.401 42.059 -0.105 0.000 0.891 25 L HN 0.081 nan 8.230 nan 0.000 0.431 26 P HA -0.162 nan 4.420 nan 0.000 0.215 26 P C 1.569 178.798 177.300 -0.118 0.000 1.157 26 P CA 2.047 65.061 63.100 -0.144 0.000 0.868 26 P CB -0.219 31.412 31.700 -0.116 0.000 0.788 27 A N -0.678 122.081 122.820 -0.101 0.000 1.933 27 A HA -0.160 4.160 4.320 0.000 0.000 0.218 27 A C 2.327 179.875 177.584 -0.059 0.000 1.175 27 A CA 1.753 53.744 52.037 -0.077 0.000 0.628 27 A CB -1.725 17.227 19.000 -0.080 0.000 0.814 27 A HN 0.038 nan 8.150 nan 0.000 0.444 28 V N -0.070 119.815 119.914 -0.049 0.000 2.295 28 V HA -0.244 3.876 4.120 0.000 0.000 0.246 28 V C 2.529 178.565 176.094 -0.097 0.000 1.049 28 V CA 1.968 64.264 62.300 -0.007 0.000 1.024 28 V CB -0.701 31.181 31.823 0.098 0.000 0.648 28 V HN 0.576 nan 8.190 nan 0.000 0.447 29 L N -0.409 120.707 121.223 -0.178 0.000 2.141 29 L HA -0.132 4.208 4.340 0.000 0.000 0.209 29 L C 2.335 179.098 176.870 -0.179 0.000 1.094 29 L CA 1.213 55.885 54.840 -0.281 0.000 0.763 29 L CB -0.660 41.214 42.059 -0.309 0.000 0.908 29 L HN 0.326 nan 8.230 nan 0.000 0.437 30 D N 0.243 120.571 120.400 -0.120 0.000 2.097 30 D HA -0.210 4.430 4.640 0.000 0.000 0.195 30 D C 2.109 178.376 176.300 -0.056 0.000 0.989 30 D CA 1.218 55.172 54.000 -0.077 0.000 0.827 30 D CB 0.005 40.769 40.800 -0.060 0.000 0.966 30 D HN 0.053 nan 8.370 nan 0.000 0.456 31 K N 0.912 121.285 120.400 -0.044 0.000 2.097 31 K HA -0.066 4.254 4.320 0.000 0.000 0.206 31 K C 1.900 178.488 176.600 -0.020 0.000 1.049 31 K CA 0.704 56.983 56.287 -0.013 0.000 0.933 31 K CB -0.514 31.996 32.500 0.017 0.000 0.717 31 K HN -0.045 nan 8.250 nan 0.000 0.442 32 V N 1.454 121.328 119.914 -0.066 0.000 2.287 32 V HA -0.287 3.833 4.120 0.000 0.000 0.248 32 V C 1.797 177.845 176.094 -0.076 0.000 1.053 32 V CA 2.326 64.568 62.300 -0.097 0.000 1.027 32 V CB -0.715 30.961 31.823 -0.245 0.000 0.646 32 V HN 0.468 nan 8.190 nan 0.000 0.447 33 N N -0.720 117.935 118.700 -0.075 0.000 2.205 33 N HA -0.232 4.508 4.740 0.000 0.000 0.186 33 N C 1.948 177.458 175.510 -0.000 0.000 1.015 33 N CA 1.082 54.113 53.050 -0.031 0.000 0.862 33 N CB -0.105 38.362 38.487 -0.033 0.000 0.986 33 N HN 0.582 nan 8.380 nan 0.000 0.429 34 Q N 0.188 119.990 119.800 0.003 0.000 2.046 34 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 34 Q C 1.863 177.898 176.000 0.058 0.000 0.975 34 Q CA 0.951 56.770 55.803 0.026 0.000 0.836 34 Q CB 0.179 28.932 28.738 0.024 0.000 0.896 34 Q HN 0.285 nan 8.270 nan 0.000 0.428 35 R N 0.443 120.980 120.500 0.062 0.000 2.075 35 R HA -0.050 4.290 4.340 0.000 0.000 0.232 35 R C 2.211 178.620 176.300 0.181 0.000 1.126 35 R CA 0.902 57.083 56.100 0.134 0.000 0.963 35 R CB -0.892 29.458 30.300 0.083 0.000 0.858 35 R HN 0.321 nan 8.270 nan 0.000 0.435 36 I N 1.151 121.752 120.570 0.051 0.000 2.145 36 I HA -0.356 3.814 4.170 0.000 0.000 0.244 36 I C 2.506 178.692 176.117 0.116 0.000 1.075 36 I CA 1.804 63.132 61.300 0.047 0.000 1.332 36 I CB -0.447 37.563 38.000 0.017 0.000 1.033 36 I HN 0.141 nan 8.210 nan 0.000 0.410 37 A N 0.103 122.973 122.820 0.083 0.000 1.883 37 A HA -0.196 4.124 4.320 0.000 0.000 0.217 37 A C 2.408 180.041 177.584 0.082 0.000 1.186 37 A CA 2.155 54.230 52.037 0.063 0.000 0.624 37 A CB -1.110 17.913 19.000 0.039 0.000 0.822 37 A HN 0.269 nan 8.150 nan 0.000 0.444 38 V N -1.456 118.530 119.914 0.121 0.000 2.287 38 V HA -0.325 3.795 4.120 0.000 0.000 0.248 38 V C 2.393 178.558 176.094 0.118 0.000 1.053 38 V CA 2.243 64.616 62.300 0.123 0.000 1.027 38 V CB -1.155 30.721 31.823 0.090 0.000 0.646 38 V HN 0.649 nan 8.190 nan 0.000 0.447 39 Y N 0.588 120.917 120.300 0.049 0.000 2.181 39 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 39 Y C 2.717 178.628 175.900 0.019 0.000 1.146 39 Y CA 1.596 59.718 58.100 0.037 0.000 1.164 39 Y CB -0.420 38.034 38.460 -0.009 0.000 0.982 39 Y HN 0.142 nan 8.280 nan 0.000 0.515 40 R N -0.121 120.441 120.500 0.104 0.000 2.075 40 R HA -0.182 4.158 4.340 0.000 0.000 0.232 40 R C 2.139 178.310 176.300 -0.216 0.000 1.126 40 R CA 1.463 57.545 56.100 -0.029 0.000 0.963 40 R CB -0.528 29.764 30.300 -0.014 0.000 0.858 40 R HN 0.496 nan 8.270 nan 0.000 0.435 41 Q N 0.001 119.709 119.800 -0.153 0.000 2.112 41 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 41 Q C 1.153 176.909 176.000 -0.407 0.000 0.987 41 Q CA 1.625 57.260 55.803 -0.279 0.000 0.858 41 Q CB -0.127 28.484 28.738 -0.212 0.000 0.905 41 Q HN 0.583 nan 8.270 nan 0.000 0.420 42 H N -1.391 117.559 119.070 -0.199 0.000 2.536 42 H HA 0.087 4.643 4.556 0.000 0.000 0.276 42 H C -0.596 174.721 175.328 -0.019 0.000 1.019 42 H CA 0.155 56.136 56.048 -0.112 0.000 1.159 42 H CB -0.057 29.623 29.762 -0.138 0.000 1.373 42 H HN 0.328 nan 8.280 nan 0.000 0.584 43 H N -1.127 117.996 119.070 0.089 0.000 2.713 43 H HA -0.159 4.397 4.556 0.000 0.000 0.311 43 H C -0.109 175.290 175.328 0.118 0.000 1.175 43 H CA 0.266 56.367 56.048 0.087 0.000 1.143 43 H CB -1.331 28.466 29.762 0.059 0.000 1.434 43 H HN 0.541 nan 8.280 nan 0.000 0.418 44 A N 0.788 123.723 122.820 0.191 0.000 2.317 44 A HA 0.607 4.927 4.320 0.000 0.000 0.327 44 A C -2.183 175.587 177.584 0.309 0.000 1.178 44 A CA -1.752 50.417 52.037 0.220 0.000 0.817 44 A CB 0.853 19.915 19.000 0.104 0.000 1.189 44 A HN 0.060 nan 8.150 nan 0.000 0.489 45 P HA 0.245 nan 4.420 nan 0.000 0.265 45 P C -0.865 176.535 177.300 0.166 0.000 1.193 45 P CA 0.594 63.880 63.100 0.311 0.000 0.765 45 P CB 0.294 32.168 31.700 0.290 0.000 0.823 46 I N 3.908 124.528 120.570 0.083 0.000 2.436 46 I HA 0.413 4.584 4.170 0.000 0.000 0.289 46 I C 0.030 176.035 176.117 -0.186 0.000 1.010 46 I CA -0.598 60.589 61.300 -0.189 0.000 1.098 46 I CB 1.426 39.285 38.000 -0.236 0.000 1.266 46 I HN 0.116 nan 8.210 nan 0.000 0.434 47 I N 6.013 126.380 120.570 -0.338 0.000 2.447 47 I HA 0.363 4.533 4.170 0.000 0.000 0.287 47 I C -1.036 174.860 176.117 -0.369 0.000 1.023 47 I CA -0.366 60.792 61.300 -0.236 0.000 1.083 47 I CB 1.440 39.356 38.000 -0.140 0.000 1.245 47 I HN 0.295 nan 8.210 nan 0.000 0.434 48 F N 5.558 125.353 119.950 -0.259 0.000 2.415 48 F HA 0.464 4.991 4.527 0.000 0.000 0.348 48 F C 0.235 176.013 175.800 -0.035 0.000 1.119 48 F CA -0.768 57.160 58.000 -0.119 0.000 1.069 48 F CB 1.519 40.469 39.000 -0.083 0.000 1.124 48 F HN 0.036 nan 8.300 nan 0.000 0.472 49 V N 3.806 123.786 119.914 0.111 0.000 2.439 49 V HA 0.350 4.470 4.120 0.000 0.000 0.282 49 V C -0.376 175.759 176.094 0.068 0.000 1.039 49 V CA -0.696 61.645 62.300 0.069 0.000 0.913 49 V CB 1.362 33.167 31.823 -0.030 0.000 0.983 49 V HN 0.688 nan 8.190 nan 0.000 0.460 50 Q N 2.964 122.810 119.800 0.077 0.000 2.321 50 Q HA 0.399 4.739 4.340 0.000 0.000 0.270 50 Q C -0.768 175.316 176.000 0.140 0.000 1.032 50 Q CA -0.565 55.211 55.803 -0.045 0.000 0.784 50 Q CB 2.313 30.819 28.738 -0.387 0.000 1.264 50 Q HN 0.794 nan 8.270 nan 0.000 0.448 51 H N 2.707 121.793 119.070 0.027 0.000 2.551 51 H HA 0.220 4.776 4.556 0.000 0.000 0.358 51 H C -0.744 174.757 175.328 0.288 0.000 1.151 51 H CA 0.176 56.298 56.048 0.123 0.000 1.374 51 H CB 1.134 30.918 29.762 0.036 0.000 1.473 51 H HN 0.795 nan 8.280 nan 0.000 0.574 52 E N 3.019 123.144 120.200 -0.124 0.000 2.340 52 E HA 0.453 4.803 4.350 0.000 0.000 0.273 52 E C -1.316 175.209 176.600 -0.126 0.000 0.891 52 E CA -0.947 55.517 56.400 0.107 0.000 0.757 52 E CB 2.857 32.706 29.700 0.249 0.000 1.231 52 E HN 0.777 nan 8.360 nan 0.000 0.439 53 E N 0.543 120.767 120.200 0.040 0.000 2.432 53 E HA 0.143 4.493 4.350 0.000 0.000 0.279 53 E C 0.084 176.718 176.600 0.057 0.000 1.099 53 E CA -0.489 55.936 56.400 0.041 0.000 0.859 53 E CB 0.714 30.482 29.700 0.114 0.000 1.402 53 E HN 0.511 nan 8.360 nan 0.000 0.451 54 T N -1.538 113.042 114.554 0.043 0.000 2.803 54 T HA -0.165 4.185 4.350 0.000 0.000 0.269 54 T C 1.027 175.751 174.700 0.039 0.000 1.052 54 T CA 1.826 63.946 62.100 0.032 0.000 1.136 54 T CB -0.423 68.458 68.868 0.022 0.000 0.864 54 T HN 0.491 nan 8.240 nan 0.000 0.467 55 E N 0.476 120.707 120.200 0.052 0.000 2.481 55 E HA 0.336 4.686 4.350 0.000 0.000 0.195 55 E C 0.201 176.844 176.600 0.071 0.000 1.047 55 E CA 0.096 56.527 56.400 0.051 0.000 0.867 55 E CB 0.125 29.852 29.700 0.044 0.000 0.858 55 E HN 0.345 nan 8.360 nan 0.000 0.513 56 L N 0.742 122.025 121.223 0.100 0.000 2.475 56 L HA 0.371 4.711 4.340 0.000 0.000 0.253 56 L C -2.888 174.072 176.870 0.150 0.000 1.483 56 L CA -2.299 52.627 54.840 0.144 0.000 0.869 56 L CB 1.148 43.329 42.059 0.203 0.000 1.086 56 L HN -0.206 nan 8.230 nan 0.000 0.514 57 P HA 0.080 nan 4.420 nan 0.000 0.271 57 P C -0.513 176.698 177.300 -0.148 0.000 1.216 57 P CA -0.064 63.037 63.100 0.002 0.000 0.776 57 P CB 0.287 31.973 31.700 -0.023 0.000 0.881 58 F N 2.874 122.605 119.950 -0.364 0.000 2.602 58 F HA 0.272 4.799 4.527 0.000 0.000 0.385 58 F C 1.527 176.745 175.800 -0.970 0.000 1.063 58 F CA 1.768 59.270 58.000 -0.831 0.000 1.233 58 F CB -0.393 38.291 39.000 -0.526 0.000 1.067 58 F HN 0.685 nan 8.300 nan 0.000 0.564 59 G N 3.292 110.396 108.800 -2.828 0.000 2.184 59 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 59 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 59 G C 0.322 174.820 174.900 -0.669 0.000 0.975 59 G CA 0.401 44.414 45.100 -1.813 0.000 0.642 59 G HN 1.247 nan 8.290 nan 0.000 0.536 60 S N -0.054 115.407 115.700 -0.398 0.000 2.614 60 S HA 0.480 4.950 4.470 0.000 0.000 0.265 60 S C 1.057 175.679 174.600 0.037 0.000 1.303 60 S CA 0.351 58.485 58.200 -0.110 0.000 1.000 60 S CB 1.358 64.528 63.200 -0.050 0.000 0.935 60 S HN 0.062 nan 8.310 nan 0.000 0.551 61 D N 1.437 121.848 120.400 0.019 0.000 2.149 61 D HA -0.119 4.521 4.640 0.000 0.000 0.198 61 D C 2.246 178.576 176.300 0.051 0.000 0.990 61 D CA 1.925 55.946 54.000 0.034 0.000 0.839 61 D CB -0.703 40.105 40.800 0.013 0.000 0.948 61 D HN 0.733 nan 8.370 nan 0.000 0.460 62 S N -0.731 115.004 115.700 0.058 0.000 2.423 62 S HA -0.157 4.313 4.470 0.000 0.000 0.231 62 S C 1.912 176.551 174.600 0.065 0.000 1.014 62 S CA 0.494 58.722 58.200 0.047 0.000 0.965 62 S CB -0.821 62.407 63.200 0.047 0.000 0.785 62 S HN 0.562 nan 8.310 nan 0.000 0.495 63 W N 2.056 123.285 121.300 -0.117 0.000 2.770 63 W HA 0.310 4.970 4.660 -0.000 0.000 0.256 63 W C 0.657 177.078 176.519 -0.163 0.000 1.291 63 W CA -0.388 56.880 57.345 -0.129 0.000 1.396 63 W CB -0.030 29.341 29.460 -0.149 0.000 1.114 63 W HN 0.200 nan 8.180 nan 0.000 0.637 64 Q N 1.882 121.686 119.800 0.007 0.000 2.361 64 Q HA 0.086 4.426 4.340 0.000 0.000 0.276 64 Q C 0.154 175.935 176.000 -0.366 0.000 1.022 64 Q CA -0.136 55.532 55.803 -0.225 0.000 0.898 64 Q CB 0.776 29.498 28.738 -0.028 0.000 1.246 64 Q HN 0.131 nan 8.270 nan 0.000 0.410 65 L N 2.456 123.437 121.223 -0.405 0.000 2.514 65 L HA -0.013 4.327 4.340 0.000 0.000 0.280 65 L C 0.056 176.828 176.870 -0.164 0.000 1.223 65 L CA -0.110 54.551 54.840 -0.298 0.000 0.864 65 L CB -0.092 41.820 42.059 -0.246 0.000 1.118 65 L HN 0.508 nan 8.230 nan 0.000 0.494 66 F N 1.974 121.913 119.950 -0.018 0.000 2.623 66 F HA -0.069 4.458 4.527 0.000 0.000 0.383 66 F C 1.793 177.569 175.800 -0.041 0.000 1.077 66 F CA 0.274 58.267 58.000 -0.012 0.000 1.268 66 F CB -0.002 39.005 39.000 0.011 0.000 1.053 66 F HN 0.538 nan 8.300 nan 0.000 0.571 67 E N 2.465 122.758 120.200 0.155 0.000 2.160 67 E HA -0.242 4.108 4.350 0.000 0.000 0.195 67 E C 1.925 178.550 176.600 0.042 0.000 0.991 67 E CA 1.031 57.466 56.400 0.059 0.000 0.810 67 E CB -0.214 29.511 29.700 0.042 0.000 0.742 67 E HN 0.654 nan 8.360 nan 0.000 0.466 68 K N 0.798 121.228 120.400 0.050 0.000 2.209 68 K HA -0.059 4.261 4.320 0.000 0.000 0.204 68 K C 0.835 177.434 176.600 -0.002 0.000 1.048 68 K CA 0.200 56.487 56.287 -0.000 0.000 0.940 68 K CB -0.039 32.431 32.500 -0.050 0.000 0.729 68 K HN 0.037 nan 8.250 nan 0.000 0.451 69 L N 2.274 123.513 121.223 0.027 0.000 2.426 69 L HA -0.001 4.340 4.340 0.000 0.000 0.271 69 L C -0.247 176.648 176.870 0.042 0.000 1.169 69 L CA -0.188 54.675 54.840 0.038 0.000 0.836 69 L CB 0.609 42.731 42.059 0.106 0.000 1.112 69 L HN 0.064 nan 8.230 nan 0.000 0.465 70 D N 2.051 122.494 120.400 0.071 0.000 2.494 70 D HA 0.137 4.777 4.640 0.000 0.000 0.217 70 D C 0.319 176.697 176.300 0.130 0.000 1.153 70 D CA -0.015 54.027 54.000 0.069 0.000 0.954 70 D CB 0.667 41.499 40.800 0.054 0.000 1.034 70 D HN 0.510 nan 8.370 nan 0.000 0.518 71 T N -0.411 114.179 114.554 0.061 0.000 2.943 71 T HA 0.562 4.912 4.350 0.000 0.000 0.284 71 T C 0.009 174.748 174.700 0.066 0.000 1.015 71 T CA -0.861 61.268 62.100 0.048 0.000 1.042 71 T CB 2.404 71.147 68.868 -0.208 0.000 1.055 71 T HN 0.050 nan 8.240 nan 0.000 0.500 72 Q N 0.462 120.327 119.800 0.108 0.000 2.456 72 Q HA 0.318 4.658 4.340 0.000 0.000 0.283 72 Q C -2.294 173.778 176.000 0.119 0.000 1.084 72 Q CA -2.123 53.729 55.803 0.081 0.000 0.801 72 Q CB 2.141 30.915 28.738 0.061 0.000 1.434 72 Q HN 0.371 nan 8.270 nan 0.000 0.419 73 P HA -0.098 nan 4.420 nan 0.000 0.220 73 P C 1.218 178.572 177.300 0.090 0.000 1.148 73 P CA 1.320 64.474 63.100 0.088 0.000 0.803 73 P CB 0.303 32.024 31.700 0.035 0.000 0.782 74 T N -1.235 113.329 114.554 0.016 0.000 3.023 74 T HA -0.025 4.325 4.350 0.000 0.000 0.266 74 T C 0.581 175.104 174.700 -0.296 0.000 1.093 74 T CA 0.402 62.444 62.100 -0.097 0.000 1.129 74 T CB -0.768 68.068 68.868 -0.053 0.000 0.899 74 T HN 0.023 nan 8.240 nan 0.000 0.491 75 D N 0.406 120.695 120.400 -0.186 0.000 2.354 75 D HA 0.180 4.820 4.640 0.000 0.000 0.238 75 D C -0.221 175.712 176.300 -0.612 0.000 1.250 75 D CA 0.275 54.062 54.000 -0.354 0.000 0.911 75 D CB 0.288 41.027 40.800 -0.102 0.000 1.163 75 D HN 0.208 nan 8.370 nan 0.000 0.456 76 F N -0.344 119.433 119.950 -0.288 0.000 2.432 76 F HA 0.497 5.025 4.527 0.000 0.000 0.329 76 F C 0.003 175.483 175.800 -0.533 0.000 1.076 76 F CA -0.710 57.157 58.000 -0.223 0.000 1.018 76 F CB 0.839 39.783 39.000 -0.093 0.000 1.201 76 F HN 0.040 nan 8.300 nan 0.000 0.489 77 F N 2.941 123.080 119.950 0.314 0.000 2.561 77 F HA 0.545 5.072 4.527 0.000 0.000 0.313 77 F C -0.737 175.179 175.800 0.194 0.000 1.126 77 F CA -0.888 57.253 58.000 0.235 0.000 0.918 77 F CB 1.594 40.704 39.000 0.184 0.000 1.199 77 F HN 0.049 nan 8.300 nan 0.000 0.444 78 I N 3.201 123.948 120.570 0.295 0.000 2.406 78 I HA 0.420 4.590 4.170 0.000 0.000 0.290 78 I C -0.188 176.059 176.117 0.218 0.000 0.999 78 I CA -0.859 60.551 61.300 0.184 0.000 1.124 78 I CB 1.960 39.985 38.000 0.043 0.000 1.289 78 I HN 0.581 nan 8.210 nan 0.000 0.441 79 R N 5.406 126.038 120.500 0.219 0.000 2.357 79 R HA 0.508 4.848 4.340 0.000 0.000 0.296 79 R C -0.182 176.200 176.300 0.136 0.000 1.052 79 R CA -0.596 55.649 56.100 0.242 0.000 0.988 79 R CB 1.489 31.915 30.300 0.210 0.000 1.025 79 R HN 0.597 nan 8.270 nan 0.000 0.469 80 K N -0.591 119.891 120.400 0.137 0.000 2.480 80 K HA 0.416 4.736 4.320 0.000 0.000 0.258 80 K C -0.147 176.448 176.600 -0.007 0.000 0.990 80 K CA -0.864 55.482 56.287 0.098 0.000 0.857 80 K CB 2.102 34.686 32.500 0.141 0.000 1.384 80 K HN 0.548 nan 8.250 nan 0.000 0.446 81 T N -2.915 111.658 114.554 0.033 0.000 2.986 81 T HA 0.142 4.493 4.350 0.000 0.000 0.264 81 T C -0.078 174.712 174.700 0.149 0.000 0.964 81 T CA 0.091 62.146 62.100 -0.075 0.000 0.895 81 T CB -0.394 68.491 68.868 0.029 0.000 1.163 81 T HN 0.764 nan 8.240 nan 0.000 0.517 82 H N -0.499 118.712 119.070 0.234 0.000 2.834 82 H HA 0.779 5.335 4.556 0.000 0.000 0.369 82 H C 1.418 176.887 175.328 0.236 0.000 1.174 82 H CA -0.103 56.098 56.048 0.256 0.000 1.165 82 H CB 1.815 31.705 29.762 0.212 0.000 1.820 82 H HN -0.029 nan 8.280 nan 0.000 0.558 83 A N 2.185 124.699 122.820 -0.510 0.000 1.948 83 A HA -0.205 4.115 4.320 0.000 0.000 0.220 83 A C 1.169 178.826 177.584 0.123 0.000 1.177 83 A CA 1.625 53.561 52.037 -0.168 0.000 0.636 83 A CB -0.777 18.087 19.000 -0.226 0.000 0.815 83 A HN 0.703 nan 8.150 nan 0.000 0.449 84 N N 0.428 119.383 118.700 0.424 0.000 2.416 84 N HA 0.316 5.056 4.740 0.000 0.000 0.265 84 N C 0.756 176.436 175.510 0.283 0.000 1.195 84 N CA 0.613 53.871 53.050 0.348 0.000 0.943 84 N CB 1.021 39.724 38.487 0.361 0.000 1.115 84 N HN 0.228 nan 8.380 nan 0.000 0.481 85 A N 3.831 126.725 122.820 0.123 0.000 2.216 85 A HA -0.017 4.303 4.320 0.000 0.000 0.214 85 A C 1.134 178.620 177.584 -0.163 0.000 1.160 85 A CA 0.723 52.726 52.037 -0.057 0.000 0.725 85 A CB -0.470 18.393 19.000 -0.229 0.000 0.784 85 A HN 0.682 nan 8.150 nan 0.000 0.472 86 F N -2.691 117.312 119.950 0.089 0.000 2.698 86 F HA 0.178 4.705 4.527 0.000 0.000 0.295 86 F C 0.739 176.608 175.800 0.116 0.000 1.124 86 F CA -0.253 57.793 58.000 0.077 0.000 1.426 86 F CB -0.115 38.927 39.000 0.070 0.000 1.120 86 F HN 0.297 nan 8.300 nan 0.000 0.583 87 Y N 2.850 123.263 120.300 0.189 0.000 2.531 87 Y HA 0.202 4.752 4.550 0.000 0.000 0.347 87 Y C 0.717 176.660 175.900 0.071 0.000 1.024 87 Y CA -0.788 57.372 58.100 0.100 0.000 1.306 87 Y CB -0.467 38.009 38.460 0.028 0.000 1.149 87 Y HN 0.256 nan 8.280 nan 0.000 0.527 88 Q N 2.331 121.941 119.800 -0.317 0.000 2.494 88 Q HA -0.232 4.109 4.340 0.000 0.000 0.272 88 Q C -0.093 175.849 176.000 -0.096 0.000 1.145 88 Q CA 1.051 56.684 55.803 -0.282 0.000 0.943 88 Q CB -2.043 26.436 28.738 -0.432 0.000 1.338 88 Q HN 0.825 nan 8.270 nan 0.000 0.492 89 T N -4.327 110.215 114.554 -0.020 0.000 2.883 89 T HA 0.506 4.856 4.350 0.000 0.000 0.284 89 T C 0.627 175.333 174.700 0.009 0.000 1.041 89 T CA -0.808 61.293 62.100 0.001 0.000 1.007 89 T CB 1.255 70.127 68.868 0.007 0.000 1.220 89 T HN 0.032 nan 8.240 nan 0.000 0.552 90 N N -0.099 118.604 118.700 0.005 0.000 2.336 90 N HA 0.103 4.843 4.740 0.000 0.000 0.189 90 N C 1.405 176.910 175.510 -0.008 0.000 1.113 90 N CA -0.106 52.950 53.050 0.009 0.000 0.858 90 N CB -0.353 38.144 38.487 0.017 0.000 0.970 90 N HN 0.467 nan 8.380 nan 0.000 0.471 91 L N 1.679 122.872 121.223 -0.049 0.000 1.971 91 L HA -0.163 4.177 4.340 0.000 0.000 0.215 91 L C 1.885 178.745 176.870 -0.018 0.000 1.072 91 L CA 1.794 56.545 54.840 -0.148 0.000 0.758 91 L CB -0.991 40.795 42.059 -0.455 0.000 0.889 91 L HN 0.240 nan 8.230 nan 0.000 0.433 92 N N -0.730 118.081 118.700 0.185 0.000 2.061 92 N HA -0.237 4.503 4.740 0.000 0.000 0.193 92 N C 1.449 177.051 175.510 0.154 0.000 1.030 92 N CA 1.871 55.101 53.050 0.300 0.000 0.856 92 N CB -0.112 38.594 38.487 0.367 0.000 1.023 92 N HN 0.449 nan 8.380 nan 0.000 0.424 93 D N 0.856 121.306 120.400 0.084 0.000 2.149 93 D HA -0.153 4.487 4.640 0.000 0.000 0.198 93 D C 1.964 178.264 176.300 -0.001 0.000 0.990 93 D CA 0.490 54.513 54.000 0.039 0.000 0.839 93 D CB -0.363 40.451 40.800 0.024 0.000 0.948 93 D HN 0.284 nan 8.370 nan 0.000 0.460 94 L N 0.381 121.580 121.223 -0.040 0.000 2.027 94 L HA -0.078 4.262 4.340 0.000 0.000 0.206 94 L C 2.102 178.882 176.870 -0.149 0.000 1.074 94 L CA 1.351 56.111 54.840 -0.134 0.000 0.745 94 L CB -0.494 41.447 42.059 -0.195 0.000 0.898 94 L HN 0.004 nan 8.230 nan 0.000 0.433 95 L N -0.964 120.212 121.223 -0.079 0.000 2.042 95 L HA -0.223 4.117 4.340 0.000 0.000 0.210 95 L C 2.404 179.307 176.870 0.054 0.000 1.076 95 L CA 1.850 56.679 54.840 -0.017 0.000 0.749 95 L CB -1.251 40.830 42.059 0.038 0.000 0.893 95 L HN 0.293 nan 8.230 nan 0.000 0.432 96 T N -0.779 113.823 114.554 0.081 0.000 2.684 96 T HA -0.256 4.094 4.350 0.000 0.000 0.267 96 T C 1.780 176.489 174.700 0.015 0.000 1.036 96 T CA 1.762 63.898 62.100 0.059 0.000 1.148 96 T CB -0.219 68.681 68.868 0.054 0.000 0.863 96 T HN 0.470 nan 8.240 nan 0.000 0.436 97 E N 0.616 120.809 120.200 -0.013 0.000 2.118 97 E HA -0.203 4.147 4.350 0.000 0.000 0.195 97 E C 1.707 178.284 176.600 -0.040 0.000 0.992 97 E CA 0.972 57.356 56.400 -0.026 0.000 0.804 97 E CB -0.024 29.651 29.700 -0.040 0.000 0.741 97 E HN 0.367 nan 8.360 nan 0.000 0.458 98 Q N -0.435 119.315 119.800 -0.083 0.000 2.365 98 Q HA 0.154 4.494 4.340 0.000 0.000 0.203 98 Q C 0.539 176.533 176.000 -0.011 0.000 0.929 98 Q CA 0.652 56.410 55.803 -0.076 0.000 0.948 98 Q CB 0.758 29.376 28.738 -0.200 0.000 1.043 98 Q HN 0.432 nan 8.270 nan 0.000 0.505 99 A N 0.051 122.876 122.820 0.009 0.000 2.745 99 A HA -0.157 4.163 4.320 0.000 0.000 0.296 99 A C 0.122 177.737 177.584 0.051 0.000 1.500 99 A CA 0.451 52.506 52.037 0.031 0.000 0.766 99 A CB -2.097 16.919 19.000 0.026 0.000 1.030 99 A HN 0.123 nan 8.150 nan 0.000 0.489 100 V N 0.396 120.354 119.914 0.073 0.000 2.432 100 V HA 0.422 4.542 4.120 0.000 0.000 0.275 100 V C 1.095 177.317 176.094 0.214 0.000 1.043 100 V CA 0.685 63.050 62.300 0.108 0.000 0.925 100 V CB 1.579 33.438 31.823 0.059 0.000 0.985 100 V HN 0.753 nan 8.190 nan 0.000 0.466 101 Q N 3.357 123.262 119.800 0.174 0.000 2.391 101 Q HA 0.160 4.500 4.340 0.000 0.000 0.243 101 Q C 0.588 176.732 176.000 0.240 0.000 0.874 101 Q CA 0.784 56.701 55.803 0.190 0.000 0.950 101 Q CB 0.789 29.567 28.738 0.066 0.000 1.103 101 Q HN 0.735 nan 8.270 nan 0.000 0.544 102 T N 1.295 115.944 114.554 0.159 0.000 2.807 102 T HA 0.616 4.966 4.350 0.000 0.000 0.279 102 T C -0.862 173.889 174.700 0.086 0.000 0.993 102 T CA -0.482 61.689 62.100 0.119 0.000 0.970 102 T CB 1.001 69.915 68.868 0.077 0.000 0.950 102 T HN 0.130 nan 8.240 nan 0.000 0.441 103 L N 2.819 124.075 121.223 0.054 0.000 2.333 103 L HA 0.512 4.852 4.340 0.000 0.000 0.280 103 L C 0.193 177.050 176.870 -0.021 0.000 1.004 103 L CA -0.743 54.086 54.840 -0.018 0.000 0.820 103 L CB 1.939 43.945 42.059 -0.088 0.000 1.247 103 L HN 0.612 nan 8.230 nan 0.000 0.416 104 E N 4.507 124.689 120.200 -0.030 0.000 2.134 104 E HA 0.530 4.880 4.350 0.000 0.000 0.278 104 E C -1.249 175.279 176.600 -0.119 0.000 0.959 104 E CA -0.516 55.857 56.400 -0.045 0.000 0.783 104 E CB 1.234 30.960 29.700 0.044 0.000 1.095 104 E HN 0.478 nan 8.360 nan 0.000 0.399 105 I N 3.381 123.879 120.570 -0.120 0.000 2.474 105 I HA 0.629 4.799 4.170 0.000 0.000 0.294 105 I C -0.332 175.731 176.117 -0.091 0.000 1.005 105 I CA -0.609 60.603 61.300 -0.146 0.000 1.113 105 I CB 1.923 39.804 38.000 -0.197 0.000 1.289 105 I HN 0.580 nan 8.210 nan 0.000 0.436 106 A N 3.854 126.643 122.820 -0.052 0.000 2.566 106 A HA 1.021 5.342 4.320 0.000 0.000 0.292 106 A C -0.352 177.220 177.584 -0.019 0.000 1.112 106 A CA -0.084 51.992 52.037 0.065 0.000 0.707 106 A CB 1.905 21.019 19.000 0.190 0.000 1.302 106 A HN 1.035 nan 8.150 nan 0.000 0.409 107 G N -1.589 107.162 108.800 -0.081 0.000 2.339 107 G HA2 0.605 4.566 3.960 0.000 0.000 0.275 107 G HA3 0.605 4.566 3.960 0.000 0.000 0.275 107 G C -0.863 173.807 174.900 -0.383 0.000 1.323 107 G CA 0.654 45.365 45.100 -0.649 0.000 0.927 107 G HN 2.335 nan 8.290 nan 0.000 0.486 108 V N -2.874 116.788 119.914 -0.420 0.000 3.007 108 V HA 0.868 4.988 4.120 0.000 0.000 0.311 108 V C -0.497 175.531 176.094 -0.111 0.000 1.120 108 V CA -0.846 61.361 62.300 -0.155 0.000 0.980 108 V CB 1.655 33.438 31.823 -0.068 0.000 1.033 108 V HN 0.979 nan 8.190 nan 0.000 0.429 109 Q N 1.143 120.943 119.800 0.000 0.000 2.235 109 Q HA 0.379 4.719 4.340 0.000 0.000 0.250 109 Q C 1.096 177.120 176.000 0.041 0.000 0.909 109 Q CA 0.033 55.877 55.803 0.068 0.000 0.910 109 Q CB 1.861 30.720 28.738 0.201 0.000 1.223 109 Q HN 0.940 nan 8.270 nan 0.000 0.432 110 T N 1.507 116.084 114.554 0.038 0.000 2.594 110 T HA -0.267 4.083 4.350 0.000 0.000 0.266 110 T C 1.380 176.022 174.700 -0.097 0.000 1.070 110 T CA 2.138 64.282 62.100 0.074 0.000 1.166 110 T CB -0.101 68.766 68.868 -0.001 0.000 0.862 110 T HN 0.757 nan 8.240 nan 0.000 0.436 111 E N 0.249 120.168 120.200 -0.470 0.000 2.442 111 E HA 0.028 4.378 4.350 0.000 0.000 0.195 111 E C 1.147 177.402 176.600 -0.575 0.000 1.030 111 E CA 0.532 56.398 56.400 -0.890 0.000 0.869 111 E CB -0.135 28.932 29.700 -1.054 0.000 0.857 111 E HN 0.470 nan 8.360 nan 0.000 0.505 112 F N 0.793 120.685 119.950 -0.097 0.000 2.464 112 F HA 0.145 4.672 4.527 0.000 0.000 0.223 112 F C 2.569 178.319 175.800 -0.082 0.000 1.089 112 F CA -0.025 57.924 58.000 -0.085 0.000 0.972 112 F CB -1.052 37.878 39.000 -0.117 0.000 1.155 112 F HN -0.018 nan 8.300 nan 0.000 0.665 113 C N 0.322 119.689 119.300 0.112 0.000 2.440 113 C HA -0.034 4.426 4.460 0.000 0.000 0.278 113 C C 2.808 177.776 174.990 -0.036 0.000 1.295 113 C CA 0.547 59.568 59.018 0.005 0.000 1.738 113 C CB -0.864 26.841 27.740 -0.058 0.000 1.987 113 C HN 0.360 nan 8.230 nan 0.000 0.492 114 V N 1.095 120.979 119.914 -0.051 0.000 2.283 114 V HA -0.199 3.922 4.120 0.000 0.000 0.243 114 V C 2.465 178.414 176.094 -0.242 0.000 1.039 114 V CA 2.350 64.564 62.300 -0.142 0.000 1.016 114 V CB -0.808 30.975 31.823 -0.067 0.000 0.650 114 V HN 0.534 nan 8.190 nan 0.000 0.449 115 D N 0.372 120.747 120.400 -0.042 0.000 2.116 115 D HA -0.214 4.426 4.640 0.000 0.000 0.193 115 D C 2.063 178.290 176.300 -0.122 0.000 0.998 115 D CA 2.352 56.368 54.000 0.027 0.000 0.836 115 D CB -0.010 41.009 40.800 0.364 0.000 0.951 115 D HN 0.473 nan 8.370 nan 0.000 0.449 116 T N -0.356 114.180 114.554 -0.030 0.000 2.708 116 T HA -0.118 4.232 4.350 0.000 0.000 0.266 116 T C 1.997 176.683 174.700 -0.024 0.000 1.037 116 T CA 1.957 64.055 62.100 -0.003 0.000 1.146 116 T CB -0.633 68.285 68.868 0.083 0.000 0.865 116 T HN 0.182 nan 8.240 nan 0.000 0.435 117 T N 1.936 116.473 114.554 -0.027 0.000 2.867 117 T HA 0.112 4.462 4.350 0.000 0.000 0.268 117 T C 1.995 176.691 174.700 -0.007 0.000 1.057 117 T CA 0.640 62.773 62.100 0.054 0.000 1.136 117 T CB -0.356 68.491 68.868 -0.035 0.000 0.874 117 T HN 0.315 nan 8.240 nan 0.000 0.466 118 I N 0.339 120.765 120.570 -0.241 0.000 2.142 118 I HA -0.115 4.055 4.170 0.000 0.000 0.240 118 I C 1.699 177.618 176.117 -0.330 0.000 1.078 118 I CA 1.127 62.213 61.300 -0.357 0.000 1.343 118 I CB -0.206 37.328 38.000 -0.777 0.000 1.046 118 I HN 0.135 nan 8.210 nan 0.000 0.405 122 H N 1.094 120.194 119.070 0.050 0.000 2.321 122 H HA -0.099 4.457 4.556 0.000 0.000 0.300 122 H C 2.004 177.370 175.328 0.063 0.000 1.087 122 H CA 2.437 58.551 56.048 0.111 0.000 1.319 122 H CB -0.296 29.621 29.762 0.258 0.000 1.379 122 H HN 0.443 nan 8.280 nan 0.000 0.501 123 G N 0.516 109.366 108.800 0.083 0.000 2.534 123 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 123 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 123 G C 1.860 176.689 174.900 -0.118 0.000 1.128 123 G CA 0.260 45.368 45.100 0.014 0.000 0.784 123 G HN 0.391 nan 8.290 nan 0.000 0.542 124 L N -0.193 120.932 121.223 -0.163 0.000 2.558 124 L HA 0.277 4.617 4.340 0.000 0.000 0.225 124 L C 1.955 178.631 176.870 -0.324 0.000 1.128 124 L CA 0.570 55.277 54.840 -0.222 0.000 0.868 124 L CB 0.200 42.110 42.059 -0.248 0.000 1.006 124 L HN 0.347 nan 8.230 nan 0.000 0.454 125 G N -1.607 107.009 108.800 -0.307 0.000 2.163 125 G HA2 -0.260 3.700 3.960 0.000 0.000 0.213 125 G HA3 -0.260 3.700 3.960 0.000 0.000 0.213 125 G C -0.107 174.588 174.900 -0.343 0.000 0.991 125 G CA -0.676 44.221 45.100 -0.338 0.000 0.653 125 G HN 0.156 nan 8.290 nan 0.000 0.518 126 Y N 1.508 121.743 120.300 -0.109 0.000 2.346 126 Y HA 0.492 5.042 4.550 0.000 0.000 0.330 126 Y C 1.388 177.272 175.900 -0.028 0.000 1.178 126 Y CA 0.507 58.581 58.100 -0.043 0.000 1.331 126 Y CB 0.911 39.376 38.460 0.008 0.000 1.253 126 Y HN 0.036 nan 8.280 nan 0.000 0.529 127 T N 3.209 117.857 114.554 0.158 0.000 2.780 127 T HA 0.327 4.677 4.350 0.000 0.000 0.294 127 T C -0.506 174.265 174.700 0.119 0.000 0.949 127 T CA -0.422 61.744 62.100 0.110 0.000 1.074 127 T CB -0.243 68.667 68.868 0.071 0.000 0.910 127 T HN 0.594 nan 8.240 nan 0.000 0.501 128 C N 4.657 124.021 119.300 0.107 0.000 2.411 128 C HA 0.802 5.262 4.460 0.000 0.000 0.330 128 C C 0.159 175.152 174.990 0.005 0.000 1.224 128 C CA -0.831 58.219 59.018 0.054 0.000 1.770 128 C CB 0.028 27.800 27.740 0.053 0.000 2.297 128 C HN 0.803 nan 8.230 nan 0.000 0.507 132 P HA 0.230 nan 4.420 nan 0.000 0.267 132 P C -0.240 177.184 177.300 0.207 0.000 1.200 132 P CA 0.110 63.397 63.100 0.311 0.000 0.772 132 P CB 0.157 31.942 31.700 0.141 0.000 0.855 133 K N -0.503 120.017 120.400 0.200 0.000 3.125 133 K HA -0.134 4.186 4.320 0.000 0.000 0.268 133 K C 0.211 176.911 176.600 0.167 0.000 1.078 133 K CA 1.141 57.520 56.287 0.153 0.000 0.775 133 K CB -2.612 29.940 32.500 0.086 0.000 1.253 133 K HN 0.728 nan 8.250 nan 0.000 0.486 134 T N -3.403 111.287 114.554 0.225 0.000 3.200 134 T HA 0.090 4.440 4.350 0.000 0.000 0.284 134 T C 0.413 175.279 174.700 0.277 0.000 1.009 134 T CA 0.204 62.440 62.100 0.227 0.000 0.907 134 T CB 0.500 69.485 68.868 0.194 0.000 1.120 134 T HN 0.318 nan 8.240 nan 0.000 0.534 135 T N -1.064 113.654 114.554 0.273 0.000 2.942 135 T HA 0.768 5.118 4.350 0.000 0.000 0.289 135 T C -0.576 174.259 174.700 0.225 0.000 1.044 135 T CA -0.660 61.591 62.100 0.251 0.000 1.023 135 T CB 2.143 71.199 68.868 0.314 0.000 1.123 135 T HN 0.179 nan 8.240 nan 0.000 0.512 136 S N -0.086 115.728 115.700 0.190 0.000 2.596 136 S HA 0.783 5.253 4.470 0.000 0.000 0.270 136 S C -1.007 173.682 174.600 0.148 0.000 1.155 136 S CA -0.323 57.996 58.200 0.197 0.000 0.827 136 S CB 1.742 65.067 63.200 0.207 0.000 1.130 136 S HN 1.272 nan 8.310 nan 0.000 0.467 137 T N 1.016 115.660 114.554 0.151 0.000 2.661 137 T HA 0.584 4.935 4.350 0.000 0.000 0.305 137 T C -1.902 172.865 174.700 0.113 0.000 1.441 137 T CA -0.558 61.606 62.100 0.106 0.000 0.999 137 T CB 0.520 69.410 68.868 0.037 0.000 1.650 137 T HN 0.588 nan 8.240 nan 0.000 0.489 138 L N 1.761 123.040 121.223 0.093 0.000 2.334 138 L HA 0.566 4.906 4.340 0.000 0.000 0.272 138 L C -0.343 176.551 176.870 0.039 0.000 1.020 138 L CA -1.204 53.685 54.840 0.082 0.000 0.812 138 L CB 1.140 43.255 42.059 0.093 0.000 1.264 138 L HN 0.613 nan 8.230 nan 0.000 0.439 139 D N 1.051 121.464 120.400 0.021 0.000 2.472 139 D HA -0.011 4.629 4.640 0.000 0.000 0.237 139 D C 0.535 176.848 176.300 0.023 0.000 1.141 139 D CA 0.453 54.451 54.000 -0.004 0.000 0.875 139 D CB 0.502 41.296 40.800 -0.011 0.000 1.192 139 D HN 0.655 nan 8.370 nan 0.000 0.450 140 N N 0.714 119.429 118.700 0.025 0.000 2.200 140 N HA 0.174 4.914 4.740 0.000 0.000 0.224 140 N C 1.063 176.587 175.510 0.023 0.000 1.179 140 N CA -0.071 53.016 53.050 0.062 0.000 0.877 140 N CB 0.832 39.387 38.487 0.112 0.000 1.072 140 N HN 0.470 nan 8.380 nan 0.000 0.519 141 G N 0.986 109.753 108.800 -0.055 0.000 2.253 141 G HA2 -0.309 3.652 3.960 0.000 0.000 0.251 141 G HA3 -0.309 3.652 3.960 0.000 0.000 0.251 141 G C 0.658 175.335 174.900 -0.372 0.000 0.998 141 G CA 0.605 45.584 45.100 -0.202 0.000 0.621 141 G HN 0.569 nan 8.290 nan 0.000 0.524 142 H N -1.581 117.483 119.070 -0.011 0.000 2.735 142 H HA 0.439 4.995 4.556 0.000 0.000 0.250 142 H C 0.081 175.386 175.328 -0.038 0.000 0.948 142 H CA 0.558 56.593 56.048 -0.023 0.000 1.137 142 H CB 0.717 30.465 29.762 -0.023 0.000 1.440 142 H HN 0.289 nan 8.280 nan 0.000 0.444 143 L N 1.835 123.107 121.223 0.082 0.000 2.401 143 L HA 0.240 4.580 4.340 0.000 0.000 0.266 143 L C 0.490 177.344 176.870 -0.027 0.000 0.991 143 L CA -0.692 54.153 54.840 0.008 0.000 0.818 143 L CB 1.910 43.963 42.059 -0.010 0.000 1.321 143 L HN 0.153 nan 8.230 nan 0.000 0.413 144 T N -0.781 113.735 114.554 -0.063 0.000 2.828 144 T HA 0.489 4.839 4.350 0.000 0.000 0.290 144 T C 1.302 175.913 174.700 -0.149 0.000 1.019 144 T CA 0.044 62.081 62.100 -0.104 0.000 1.031 144 T CB 0.981 69.770 68.868 -0.132 0.000 1.001 144 T HN 0.659 nan 8.240 nan 0.000 0.531 145 A N 1.386 124.077 122.820 -0.214 0.000 1.908 145 A HA 0.111 4.431 4.320 0.000 0.000 0.218 145 A C 2.676 180.046 177.584 -0.355 0.000 1.181 145 A CA 2.043 53.929 52.037 -0.251 0.000 0.627 145 A CB -1.603 17.250 19.000 -0.245 0.000 0.818 145 A HN 1.283 nan 8.150 nan 0.000 0.445 146 A N -0.913 121.557 122.820 -0.584 0.000 1.902 146 A HA -0.226 4.094 4.320 0.000 0.000 0.217 146 A C 2.134 179.614 177.584 -0.172 0.000 1.181 146 A CA 1.729 53.515 52.037 -0.418 0.000 0.623 146 A CB -0.594 18.173 19.000 -0.388 0.000 0.818 146 A HN 0.662 nan 8.150 nan 0.000 0.443 147 Q N -0.577 119.137 119.800 -0.144 0.000 2.084 147 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 147 Q C 2.051 178.031 176.000 -0.034 0.000 0.978 147 Q CA 1.648 57.405 55.803 -0.078 0.000 0.844 147 Q CB -0.349 28.343 28.738 -0.076 0.000 0.898 147 Q HN 0.762 nan 8.270 nan 0.000 0.426 148 I N 0.311 120.858 120.570 -0.039 0.000 2.179 148 I HA -0.303 3.867 4.170 0.000 0.000 0.242 148 I C 2.149 178.301 176.117 0.060 0.000 1.088 148 I CA 1.162 62.484 61.300 0.037 0.000 1.357 148 I CB -0.265 37.718 38.000 -0.027 0.000 1.051 148 I HN 0.194 nan 8.210 nan 0.000 0.409 149 I N 0.225 120.782 120.570 -0.021 0.000 2.179 149 I HA -0.335 3.835 4.170 0.000 0.000 0.242 149 I C 2.747 178.821 176.117 -0.073 0.000 1.088 149 I CA 1.508 62.788 61.300 -0.033 0.000 1.357 149 I CB -0.424 37.590 38.000 0.023 0.000 1.051 149 I HN 0.340 nan 8.210 nan 0.000 0.409 150 Q N 0.269 120.039 119.800 -0.050 0.000 2.084 150 Q HA -0.317 4.023 4.340 0.000 0.000 0.202 150 Q C 2.256 178.200 176.000 -0.092 0.000 0.978 150 Q CA 2.107 57.868 55.803 -0.070 0.000 0.844 150 Q CB -0.155 28.555 28.738 -0.046 0.000 0.898 150 Q HN 0.575 nan 8.270 nan 0.000 0.426 151 H N -0.750 118.232 119.070 -0.148 0.000 2.293 151 H HA -0.140 4.416 4.556 0.000 0.000 0.300 151 H C 1.597 176.711 175.328 -0.357 0.000 1.082 151 H CA 2.527 58.451 56.048 -0.208 0.000 1.308 151 H CB -0.158 29.498 29.762 -0.176 0.000 1.375 151 H HN 0.401 nan 8.280 nan 0.000 0.495 152 H N -0.122 118.648 119.070 -0.501 0.000 2.363 152 H HA 0.013 4.569 4.556 0.000 0.000 0.301 152 H C 2.214 176.692 175.328 -1.416 0.000 1.074 152 H CA 1.412 56.903 56.048 -0.928 0.000 1.354 152 H CB 0.122 29.395 29.762 -0.816 0.000 1.397 152 H HN 0.514 nan 8.280 nan 0.000 0.516 153 E N 0.188 119.849 120.200 -0.899 0.000 2.118 153 E HA -0.185 4.165 4.350 0.000 0.000 0.195 153 E C 2.324 178.837 176.600 -0.145 0.000 0.992 153 E CA 0.782 56.915 56.400 -0.445 0.000 0.804 153 E CB -0.088 29.543 29.700 -0.115 0.000 0.741 153 E HN 0.503 nan 8.360 nan 0.000 0.458 154 A N 1.141 123.814 122.820 -0.243 0.000 1.930 154 A HA -0.158 4.162 4.320 0.000 0.000 0.217 154 A C 2.148 179.652 177.584 -0.133 0.000 1.175 154 A CA 0.961 52.906 52.037 -0.154 0.000 0.627 154 A CB -0.504 18.395 19.000 -0.169 0.000 0.815 154 A HN 0.128 nan 8.150 nan 0.000 0.443 155 I N -1.612 118.796 120.570 -0.271 0.000 2.179 155 I HA -0.281 3.889 4.170 0.000 0.000 0.242 155 I C 2.431 178.652 176.117 0.173 0.000 1.088 155 I CA 1.132 62.360 61.300 -0.119 0.000 1.357 155 I CB -0.405 37.479 38.000 -0.193 0.000 1.051 155 I HN 0.487 nan 8.210 nan 0.000 0.409 156 W N 1.452 122.870 121.300 0.197 0.000 2.388 156 W HA 0.101 4.761 4.660 0.000 0.000 0.294 156 W C 1.563 178.191 176.519 0.181 0.000 1.212 156 W CA 0.008 57.533 57.345 0.300 0.000 1.271 156 W CB -1.263 28.345 29.460 0.246 0.000 1.126 156 W HN -0.014 nan 8.180 nan 0.000 0.535 157 A N 0.835 123.927 122.820 0.454 0.000 2.545 157 A HA 0.411 4.731 4.320 0.000 0.000 0.253 157 A C 1.517 179.201 177.584 0.167 0.000 1.074 157 A CA 1.499 53.771 52.037 0.391 0.000 0.760 157 A CB -0.549 18.665 19.000 0.358 0.000 1.005 157 A HN 0.829 nan 8.150 nan 0.000 0.506 158 G N 2.234 111.106 108.800 0.121 0.000 2.550 158 G HA2 -0.393 3.567 3.960 0.000 0.000 0.233 158 G HA3 -0.393 3.567 3.960 0.000 0.000 0.233 158 G C 1.448 176.309 174.900 -0.064 0.000 1.170 158 G CA 1.029 46.147 45.100 0.031 0.000 0.693 158 G HN 0.966 nan 8.290 nan 0.000 0.512 159 R N -0.386 120.017 120.500 -0.161 0.000 2.066 159 R HA 0.338 4.679 4.340 0.000 0.000 0.224 159 R C 2.105 177.960 176.300 -0.742 0.000 1.122 159 R CA 1.868 57.681 56.100 -0.479 0.000 0.974 159 R CB -0.162 29.761 30.300 -0.629 0.000 0.871 159 R HN 0.470 nan 8.270 nan 0.000 0.435 160 F N 0.182 120.055 119.950 -0.128 0.000 2.680 160 F HA 0.329 4.856 4.527 0.000 0.000 0.290 160 F C 0.645 176.430 175.800 -0.024 0.000 1.114 160 F CA -0.315 57.550 58.000 -0.225 0.000 1.333 160 F CB 0.486 39.389 39.000 -0.161 0.000 1.091 160 F HN -0.034 nan 8.300 nan 0.000 0.606 161 L N -2.285 119.026 121.223 0.147 0.000 2.630 161 L HA 0.731 5.071 4.340 0.000 0.000 0.258 161 L C -1.340 175.544 176.870 0.023 0.000 1.072 161 L CA -0.673 54.200 54.840 0.056 0.000 0.885 161 L CB 1.926 43.949 42.059 -0.059 0.000 1.502 161 L HN -0.313 nan 8.230 nan 0.000 0.406 162 T N 1.094 115.637 114.554 -0.018 0.000 2.792 162 T HA 0.567 4.917 4.350 0.000 0.000 0.280 162 T C -0.537 174.139 174.700 -0.040 0.000 0.990 162 T CA -0.079 62.040 62.100 0.031 0.000 0.960 162 T CB 0.857 69.760 68.868 0.059 0.000 0.939 162 T HN 0.331 nan 8.240 nan 0.000 0.439 163 F N 2.511 122.520 119.950 0.099 0.000 2.529 163 F HA 0.242 4.769 4.527 0.000 0.000 0.365 163 F C 0.962 176.805 175.800 0.072 0.000 1.102 163 F CA -0.679 57.378 58.000 0.095 0.000 1.271 163 F CB 0.251 39.307 39.000 0.094 0.000 1.120 163 F HN 0.297 nan 8.300 nan 0.000 0.579 164 L N 3.462 124.815 121.223 0.217 0.000 2.490 164 L HA 0.155 4.495 4.340 0.000 0.000 0.274 164 L C 1.023 177.988 176.870 0.158 0.000 1.201 164 L CA -0.144 54.786 54.840 0.150 0.000 0.869 164 L CB -0.212 41.916 42.059 0.115 0.000 1.123 164 L HN 0.868 nan 8.230 nan 0.000 0.484 165 S N 0.000 115.764 115.700 0.106 0.000 2.498 165 S HA 0.000 4.470 4.470 0.000 0.000 0.327 165 S CA 0.000 58.247 58.200 0.078 0.000 1.107 165 S CB 0.000 63.236 63.200 0.059 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517