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 2ed6_1_K DATA FIRST_RESID 32 DATA SEQUENCE TVTKTIETHT DNIETNMDEN LRIPVTAEVG SGYFKMTDVS FDSDTLGKIK DATA SEQUENCE IRNGKSDAQM KEEDADLVIT PVEGRALEVT VGQNLTFEGT FKVWNNTSRK DATA SEQUENCE INITGMQMVP KINPSKAFVG SSNTSSFTPV SIDEDEVGTF VCGTTFGAPI DATA SEQUENCE AATAGGNLFD MYVHVTYSGT 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.668 174.700 -0.053 0.000 1.109 32 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 32 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 33 V N 2.308 122.192 119.914 -0.051 0.000 2.252 33 V HA -0.211 3.909 4.120 0.000 0.000 0.249 33 V C 2.726 178.772 176.094 -0.080 0.000 1.056 33 V CA 2.746 65.006 62.300 -0.067 0.000 1.022 33 V CB -0.814 30.981 31.823 -0.046 0.000 0.641 33 V HN 1.075 nan 8.190 nan 0.000 0.445 34 T N -0.532 113.988 114.554 -0.057 0.000 2.759 34 T HA -0.207 4.143 4.350 0.000 0.000 0.269 34 T C 1.983 176.645 174.700 -0.063 0.000 1.042 34 T CA 1.271 63.340 62.100 -0.053 0.000 1.140 34 T CB -0.215 68.632 68.868 -0.035 0.000 0.864 34 T HN 0.313 nan 8.240 nan 0.000 0.455 35 K N 0.934 121.297 120.400 -0.062 0.000 1.984 35 K HA -0.015 4.305 4.320 0.000 0.000 0.209 35 K C 2.652 179.196 176.600 -0.095 0.000 1.046 35 K CA 1.348 57.599 56.287 -0.060 0.000 0.934 35 K CB -1.095 31.377 32.500 -0.046 0.000 0.717 35 K HN 0.307 nan 8.250 nan 0.000 0.438 36 T N 2.508 116.977 114.554 -0.142 0.000 2.720 36 T HA -0.107 4.243 4.350 0.000 0.000 0.268 36 T C 2.024 176.472 174.700 -0.420 0.000 1.037 36 T CA 1.230 63.168 62.100 -0.269 0.000 1.144 36 T CB -0.228 68.457 68.868 -0.305 0.000 0.864 36 T HN 0.155 nan 8.240 nan 0.000 0.444 37 I N 0.807 121.201 120.570 -0.293 0.000 2.361 37 I HA -0.171 3.999 4.170 0.000 0.000 0.251 37 I C 2.551 178.622 176.117 -0.077 0.000 1.133 37 I CA 1.367 62.548 61.300 -0.198 0.000 1.413 37 I CB -0.418 37.524 38.000 -0.098 0.000 1.073 37 I HN 0.389 nan 8.210 nan 0.000 0.424 38 E N 0.348 120.507 120.200 -0.068 0.000 2.046 38 E HA -0.149 4.201 4.350 0.000 0.000 0.190 38 E C 2.133 178.734 176.600 0.003 0.000 0.982 38 E CA 1.731 58.116 56.400 -0.025 0.000 0.800 38 E CB -0.096 29.588 29.700 -0.027 0.000 0.756 38 E HN 0.415 nan 8.360 nan 0.000 0.449 39 T N 0.450 115.001 114.554 -0.004 0.000 2.759 39 T HA -0.164 4.186 4.350 0.000 0.000 0.269 39 T C 1.515 176.301 174.700 0.143 0.000 1.042 39 T CA 1.371 63.501 62.100 0.050 0.000 1.140 39 T CB -0.317 68.580 68.868 0.048 0.000 0.864 39 T HN 0.185 nan 8.240 nan 0.000 0.455 40 H N 1.202 120.265 119.070 -0.012 0.000 2.352 40 H HA -0.030 4.526 4.556 0.000 0.000 0.299 40 H C 2.614 177.931 175.328 -0.020 0.000 1.097 40 H CA 1.483 57.522 56.048 -0.014 0.000 1.311 40 H CB -1.028 28.726 29.762 -0.013 0.000 1.377 40 H HN 0.291 nan 8.280 nan 0.000 0.504 41 T N 0.890 115.510 114.554 0.110 0.000 2.720 41 T HA -0.140 4.210 4.350 0.000 0.000 0.268 41 T C 1.492 176.197 174.700 0.008 0.000 1.037 41 T CA 1.580 63.701 62.100 0.035 0.000 1.144 41 T CB -0.190 68.685 68.868 0.012 0.000 0.864 41 T HN 0.440 nan 8.240 nan 0.000 0.444 42 D N 1.300 121.711 120.400 0.018 0.000 2.097 42 D HA -0.062 4.578 4.640 0.000 0.000 0.197 42 D C 2.126 178.428 176.300 0.003 0.000 0.984 42 D CA 0.858 54.860 54.000 0.004 0.000 0.826 42 D CB -0.392 40.416 40.800 0.013 0.000 0.973 42 D HN 0.337 nan 8.370 nan 0.000 0.460 43 N N 1.021 119.732 118.700 0.018 0.000 2.188 43 N HA -0.069 4.671 4.740 0.000 0.000 0.184 43 N C 2.211 177.709 175.510 -0.020 0.000 1.018 43 N CA 0.386 53.437 53.050 0.002 0.000 0.858 43 N CB -0.137 38.350 38.487 -0.001 0.000 0.989 43 N HN 0.288 nan 8.380 nan 0.000 0.426 44 I N 1.402 121.955 120.570 -0.029 0.000 2.286 44 I HA -0.225 3.945 4.170 0.000 0.000 0.248 44 I C 2.536 178.628 176.117 -0.042 0.000 1.115 44 I CA 1.072 62.347 61.300 -0.041 0.000 1.392 44 I CB -0.165 37.811 38.000 -0.039 0.000 1.065 44 I HN 0.203 nan 8.210 nan 0.000 0.418 45 E N 0.778 120.946 120.200 -0.053 0.000 2.072 45 E HA -0.226 4.124 4.350 0.000 0.000 0.191 45 E C 2.121 178.697 176.600 -0.040 0.000 0.985 45 E CA 1.984 58.327 56.400 -0.095 0.000 0.801 45 E CB 0.041 29.663 29.700 -0.130 0.000 0.750 45 E HN 0.546 nan 8.360 nan 0.000 0.452 46 T N -0.798 113.754 114.554 -0.004 0.000 2.881 46 T HA -0.087 4.263 4.350 0.000 0.000 0.270 46 T C 1.422 176.151 174.700 0.047 0.000 1.068 46 T CA 1.088 63.210 62.100 0.038 0.000 1.131 46 T CB -0.253 68.632 68.868 0.028 0.000 0.871 46 T HN 0.026 nan 8.240 nan 0.000 0.479 47 N N 0.755 119.468 118.700 0.022 0.000 2.383 47 N HA 0.248 4.988 4.740 0.000 0.000 0.192 47 N C -0.032 175.500 175.510 0.037 0.000 1.141 47 N CA 0.106 53.170 53.050 0.024 0.000 0.851 47 N CB -0.325 38.161 38.487 -0.001 0.000 0.976 47 N HN 0.568 nan 8.380 nan 0.000 0.465 48 M N 0.993 120.629 119.600 0.060 0.000 2.184 48 M HA 0.110 4.590 4.480 0.000 0.000 0.351 48 M C -0.622 175.742 176.300 0.105 0.000 1.395 48 M CA 0.524 55.878 55.300 0.089 0.000 1.117 48 M CB 0.557 33.228 32.600 0.119 0.000 1.708 48 M HN -0.152 nan 8.290 nan 0.000 0.468 49 D N 2.071 122.499 120.400 0.046 0.000 2.661 49 D HA 0.583 5.223 4.640 0.000 0.000 0.228 49 D C -1.257 175.022 176.300 -0.035 0.000 1.183 49 D CA -0.409 53.578 54.000 -0.022 0.000 0.844 49 D CB 2.309 43.150 40.800 0.068 0.000 1.555 49 D HN 0.438 nan 8.370 nan 0.000 0.453 50 E N 0.472 120.596 120.200 -0.128 0.000 2.378 50 E HA 0.291 4.641 4.350 0.000 0.000 0.283 50 E C -1.819 174.745 176.600 -0.059 0.000 0.979 50 E CA -0.611 55.748 56.400 -0.068 0.000 0.795 50 E CB 1.116 30.773 29.700 -0.073 0.000 1.221 50 E HN 0.108 nan 8.360 nan 0.000 0.428 51 N N 3.816 122.533 118.700 0.029 0.000 2.546 51 N HA 0.262 5.002 4.740 0.000 0.000 0.238 51 N C -1.111 174.415 175.510 0.027 0.000 0.984 51 N CA -0.537 52.565 53.050 0.086 0.000 0.935 51 N CB 0.937 39.512 38.487 0.147 0.000 1.122 51 N HN 0.414 nan 8.380 nan 0.000 0.510 52 L N 2.257 123.452 121.223 -0.047 0.000 2.319 52 L HA 0.252 4.592 4.340 0.000 0.000 0.280 52 L C 0.653 177.401 176.870 -0.204 0.000 1.099 52 L CA -0.044 54.707 54.840 -0.148 0.000 0.828 52 L CB 0.292 42.273 42.059 -0.131 0.000 1.150 52 L HN 0.333 nan 8.230 nan 0.000 0.442 53 R N 6.083 126.376 120.500 -0.345 0.000 2.207 53 R HA 0.520 4.860 4.340 0.000 0.000 0.334 53 R C -1.247 174.835 176.300 -0.363 0.000 1.013 53 R CA -0.387 55.373 56.100 -0.566 0.000 0.858 53 R CB 0.426 30.375 30.300 -0.585 0.000 1.094 53 R HN 0.708 nan 8.270 nan 0.000 0.457 54 I N 7.758 128.146 120.570 -0.303 0.000 2.437 54 I HA 0.308 4.478 4.170 0.000 0.000 0.279 54 I C -2.030 174.015 176.117 -0.120 0.000 1.028 54 I CA -2.494 58.728 61.300 -0.130 0.000 1.142 54 I CB 1.963 39.900 38.000 -0.106 0.000 1.266 54 I HN 0.447 nan 8.210 nan 0.000 0.461 55 P HA 0.102 nan 4.420 nan 0.000 0.265 55 P C -0.649 176.653 177.300 0.002 0.000 1.193 55 P CA 0.150 63.224 63.100 -0.043 0.000 0.765 55 P CB 1.590 33.274 31.700 -0.026 0.000 0.823 56 V N 2.795 122.733 119.914 0.041 0.000 3.078 56 V HA 0.494 4.614 4.120 0.000 0.000 0.311 56 V C 0.021 176.198 176.094 0.137 0.000 1.138 56 V CA -0.495 61.873 62.300 0.114 0.000 1.007 56 V CB 2.541 34.452 31.823 0.147 0.000 1.045 56 V HN 0.488 nan 8.190 nan 0.000 0.432 57 T N 2.402 117.062 114.554 0.176 0.000 2.840 57 T HA 0.602 4.952 4.350 0.000 0.000 0.287 57 T C -0.111 174.699 174.700 0.184 0.000 0.991 57 T CA -0.192 61.967 62.100 0.098 0.000 0.964 57 T CB 1.433 70.324 68.868 0.039 0.000 0.954 57 T HN 0.988 nan 8.240 nan 0.000 0.438 58 A N 3.173 126.045 122.820 0.086 0.000 2.437 58 A HA 0.318 4.638 4.320 0.000 0.000 0.303 58 A C 0.467 178.012 177.584 -0.065 0.000 1.324 58 A CA -0.393 51.523 52.037 -0.203 0.000 0.983 58 A CB -0.207 18.311 19.000 -0.804 0.000 1.142 58 A HN 0.857 nan 8.150 nan 0.000 0.541 59 E N 3.371 123.664 120.200 0.155 0.000 1.985 59 E HA 0.232 4.582 4.350 0.000 0.000 0.268 59 E C -0.451 176.312 176.600 0.272 0.000 1.219 59 E CA -0.363 56.145 56.400 0.180 0.000 0.942 59 E CB 0.210 30.018 29.700 0.180 0.000 1.045 59 E HN 0.484 nan 8.360 nan 0.000 0.413 60 V N 4.629 124.661 119.914 0.197 0.000 2.555 60 V HA 0.003 4.123 4.120 0.000 0.000 0.299 60 V C 1.454 177.631 176.094 0.139 0.000 1.012 60 V CA 1.665 64.089 62.300 0.207 0.000 1.180 60 V CB 0.135 32.023 31.823 0.110 0.000 0.887 60 V HN 1.056 nan 8.190 nan 0.000 0.476 61 G N 3.887 112.750 108.800 0.105 0.000 2.179 61 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 61 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 61 G C 0.748 175.659 174.900 0.020 0.000 0.990 61 G CA 0.673 45.794 45.100 0.034 0.000 0.646 61 G HN 1.199 nan 8.290 nan 0.000 0.517 62 S N -1.020 114.708 115.700 0.048 0.000 2.539 62 S HA 0.461 4.931 4.470 0.000 0.000 0.226 62 S C 2.110 176.652 174.600 -0.097 0.000 1.054 62 S CA 1.429 59.671 58.200 0.070 0.000 0.910 62 S CB 0.601 63.928 63.200 0.212 0.000 0.818 62 S HN 2.244 nan 8.310 nan 0.000 0.490 63 G N 0.538 109.144 108.800 -0.323 0.000 2.160 63 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 63 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 63 G C -0.206 174.370 174.900 -0.541 0.000 1.008 63 G CA 0.596 45.271 45.100 -0.708 0.000 0.724 63 G HN 0.623 nan 8.290 nan 0.000 0.514 64 Y N -1.808 118.532 120.300 0.068 0.000 2.553 64 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 64 Y C 0.132 176.176 175.900 0.240 0.000 1.019 64 Y CA -1.367 56.829 58.100 0.161 0.000 1.032 64 Y CB 1.528 40.073 38.460 0.142 0.000 1.284 64 Y HN 0.024 nan 8.280 nan 0.000 0.466 65 F N 3.319 123.598 119.950 0.548 0.000 2.405 65 F HA 0.378 4.905 4.527 0.000 0.000 0.355 65 F C -0.013 175.946 175.800 0.266 0.000 1.121 65 F CA -0.751 57.468 58.000 0.364 0.000 1.112 65 F CB 0.775 39.977 39.000 0.337 0.000 1.126 65 F HN 0.116 nan 8.300 nan 0.000 0.481 66 K N 5.785 126.408 120.400 0.373 0.000 2.138 66 K HA 0.545 4.865 4.320 0.000 0.000 0.263 66 K C -0.493 176.208 176.600 0.167 0.000 0.965 66 K CA -0.544 55.875 56.287 0.219 0.000 0.868 66 K CB 1.946 34.539 32.500 0.155 0.000 1.083 66 K HN 0.732 nan 8.250 nan 0.000 0.443 67 M N -0.574 119.091 119.600 0.108 0.000 2.263 67 M HA 0.371 4.851 4.480 0.000 0.000 0.295 67 M C -0.598 175.715 176.300 0.022 0.000 1.028 67 M CA -0.666 54.668 55.300 0.057 0.000 0.921 67 M CB 1.695 34.313 32.600 0.030 0.000 1.601 67 M HN 0.148 nan 8.290 nan 0.000 0.440 68 T N 1.318 115.878 114.554 0.010 0.000 2.913 68 T HA 0.173 4.523 4.350 0.000 0.000 0.297 68 T C -0.426 174.256 174.700 -0.030 0.000 1.029 68 T CA -0.084 62.013 62.100 -0.005 0.000 1.104 68 T CB 0.357 69.223 68.868 -0.003 0.000 0.964 68 T HN 0.619 nan 8.240 nan 0.000 0.532 69 D N 1.642 122.020 120.400 -0.038 0.000 2.487 69 D HA 0.358 4.998 4.640 0.000 0.000 0.243 69 D C -0.285 175.965 176.300 -0.083 0.000 1.154 69 D CA 0.538 54.499 54.000 -0.065 0.000 0.876 69 D CB 0.351 41.120 40.800 -0.052 0.000 1.161 69 D HN 0.165 nan 8.370 nan 0.000 0.478 70 V N 1.039 120.867 119.914 -0.144 0.000 3.188 70 V HA 0.645 4.765 4.120 0.000 0.000 0.305 70 V C -0.539 175.354 176.094 -0.335 0.000 1.232 70 V CA -0.909 61.284 62.300 -0.178 0.000 1.043 70 V CB 2.409 34.154 31.823 -0.128 0.000 1.068 70 V HN 0.434 nan 8.190 nan 0.000 0.439 71 S N 1.576 117.089 115.700 -0.311 0.000 2.619 71 S HA 0.887 5.357 4.470 0.000 0.000 0.280 71 S C -1.386 173.067 174.600 -0.246 0.000 1.150 71 S CA -0.444 57.535 58.200 -0.368 0.000 0.978 71 S CB 0.771 63.868 63.200 -0.172 0.000 1.041 71 S HN 0.820 nan 8.310 nan 0.000 0.485 72 F N 0.854 120.784 119.950 -0.033 0.000 2.664 72 F HA 0.735 5.262 4.527 0.000 0.000 0.317 72 F C -0.915 174.867 175.800 -0.030 0.000 1.108 72 F CA -1.478 56.503 58.000 -0.033 0.000 0.957 72 F CB 0.648 39.623 39.000 -0.041 0.000 1.365 72 F HN 0.261 nan 8.300 nan 0.000 0.475 73 D N 0.859 121.432 120.400 0.288 0.000 2.502 73 D HA 0.353 4.993 4.640 0.000 0.000 0.249 73 D C -1.258 175.091 176.300 0.082 0.000 1.092 73 D CA -0.152 53.941 54.000 0.155 0.000 0.839 73 D CB 2.272 43.120 40.800 0.079 0.000 1.264 73 D HN 0.629 nan 8.370 nan 0.000 0.511 74 S N 1.506 117.243 115.700 0.062 0.000 2.475 74 S HA 0.153 4.623 4.470 0.000 0.000 0.298 74 S C 0.720 175.323 174.600 0.004 0.000 1.119 74 S CA -0.596 57.603 58.200 -0.001 0.000 1.085 74 S CB 1.309 64.500 63.200 -0.015 0.000 1.028 74 S HN 0.173 nan 8.310 nan 0.000 0.489 75 D N 3.375 123.770 120.400 -0.009 0.000 2.265 75 D HA -0.054 4.586 4.640 0.000 0.000 0.208 75 D C 1.334 177.632 176.300 -0.004 0.000 0.977 75 D CA 1.411 55.407 54.000 -0.007 0.000 0.871 75 D CB 0.063 40.856 40.800 -0.012 0.000 0.925 75 D HN 0.632 nan 8.370 nan 0.000 0.485 76 T N -0.049 114.506 114.554 0.001 0.000 2.988 76 T HA 0.147 4.497 4.350 0.000 0.000 0.240 76 T C 2.013 176.740 174.700 0.044 0.000 1.014 76 T CA 0.076 62.186 62.100 0.016 0.000 1.155 76 T CB 0.256 69.138 68.868 0.023 0.000 0.872 76 T HN 0.053 nan 8.240 nan 0.000 0.440 77 L N 0.689 121.943 121.223 0.051 0.000 2.567 77 L HA 0.330 4.670 4.340 0.000 0.000 0.225 77 L C 1.623 178.526 176.870 0.055 0.000 1.119 77 L CA 0.020 54.908 54.840 0.081 0.000 0.871 77 L CB -0.838 41.254 42.059 0.056 0.000 1.036 77 L HN 0.495 nan 8.230 nan 0.000 0.459 78 G N 0.890 109.712 108.800 0.038 0.000 2.553 78 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 78 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 78 G C -0.197 174.736 174.900 0.055 0.000 1.277 78 G CA -0.486 44.632 45.100 0.030 0.000 0.910 78 G HN 0.173 nan 8.290 nan 0.000 0.576 79 K N 0.427 120.846 120.400 0.031 0.000 2.383 79 K HA 0.468 4.788 4.320 0.000 0.000 0.286 79 K C 0.062 176.668 176.600 0.010 0.000 1.051 79 K CA 0.236 56.540 56.287 0.029 0.000 0.974 79 K CB 0.204 32.705 32.500 0.002 0.000 0.968 79 K HN 0.379 nan 8.250 nan 0.000 0.475 80 I N 3.696 124.269 120.570 0.005 0.000 2.465 80 I HA 0.304 4.474 4.170 0.000 0.000 0.291 80 I C -0.486 175.423 176.117 -0.347 0.000 1.014 80 I CA -0.859 60.390 61.300 -0.084 0.000 1.093 80 I CB 1.868 39.949 38.000 0.135 0.000 1.267 80 I HN 0.342 nan 8.210 nan 0.000 0.431 81 K N 6.720 126.973 120.400 -0.245 0.000 2.426 81 K HA 0.596 4.916 4.320 0.000 0.000 0.254 81 K C -1.052 175.419 176.600 -0.216 0.000 0.936 81 K CA -0.589 55.535 56.287 -0.270 0.000 0.801 81 K CB 2.779 35.200 32.500 -0.132 0.000 1.139 81 K HN 0.493 nan 8.250 nan 0.000 0.424 82 I N 3.916 124.325 120.570 -0.268 0.000 2.301 82 I HA 0.217 4.387 4.170 0.000 0.000 0.292 82 I C -0.008 176.043 176.117 -0.111 0.000 1.046 82 I CA -0.465 60.726 61.300 -0.181 0.000 1.282 82 I CB 0.418 38.303 38.000 -0.193 0.000 1.409 82 I HN 0.273 nan 8.210 nan 0.000 0.484 83 R N 5.465 125.927 120.500 -0.063 0.000 2.371 83 R HA 0.353 4.693 4.340 0.000 0.000 0.312 83 R C -0.554 175.734 176.300 -0.020 0.000 0.980 83 R CA -0.799 55.278 56.100 -0.038 0.000 0.867 83 R CB 1.029 31.315 30.300 -0.024 0.000 1.163 83 R HN 0.542 nan 8.270 nan 0.000 0.492 84 N N 0.394 119.081 118.700 -0.021 0.000 2.415 84 N HA 0.033 4.773 4.740 0.000 0.000 0.248 84 N C 0.700 176.204 175.510 -0.010 0.000 1.271 84 N CA 0.967 54.011 53.050 -0.010 0.000 0.913 84 N CB 0.680 39.161 38.487 -0.010 0.000 1.129 84 N HN 0.737 nan 8.380 nan 0.000 0.444 85 G N 1.297 110.092 108.800 -0.008 0.000 2.352 85 G HA2 -0.285 3.675 3.960 0.000 0.000 0.283 85 G HA3 -0.285 3.675 3.960 0.000 0.000 0.283 85 G C -0.436 174.457 174.900 -0.012 0.000 0.946 85 G CA 0.608 45.701 45.100 -0.010 0.000 1.317 85 G HN 0.556 nan 8.290 nan 0.000 0.478 86 K N -0.027 120.367 120.400 -0.009 0.000 2.498 86 K HA 0.551 4.871 4.320 0.000 0.000 0.254 86 K C 0.367 176.957 176.600 -0.017 0.000 0.933 86 K CA -0.360 55.917 56.287 -0.018 0.000 0.806 86 K CB 1.957 34.444 32.500 -0.021 0.000 1.301 86 K HN 0.452 nan 8.250 nan 0.000 0.432 87 S N 0.477 116.158 115.700 -0.031 0.000 2.645 87 S HA 0.117 4.587 4.470 0.000 0.000 0.266 87 S C 0.536 175.104 174.600 -0.054 0.000 1.258 87 S CA -0.271 57.909 58.200 -0.033 0.000 0.990 87 S CB 0.800 63.977 63.200 -0.038 0.000 0.967 87 S HN 0.516 nan 8.310 nan 0.000 0.556 88 D N 1.550 121.920 120.400 -0.049 0.000 2.106 88 D HA -0.107 4.533 4.640 0.000 0.000 0.191 88 D C 2.270 178.467 176.300 -0.172 0.000 0.997 88 D CA 2.144 56.097 54.000 -0.079 0.000 0.834 88 D CB -1.031 39.740 40.800 -0.047 0.000 0.956 88 D HN 0.712 nan 8.370 nan 0.000 0.448 89 A N 0.719 123.452 122.820 -0.144 0.000 1.892 89 A HA -0.287 4.033 4.320 0.000 0.000 0.218 89 A C 2.124 179.580 177.584 -0.213 0.000 1.188 89 A CA 1.947 53.877 52.037 -0.178 0.000 0.631 89 A CB -0.798 18.135 19.000 -0.112 0.000 0.822 89 A HN 0.280 nan 8.150 nan 0.000 0.447 90 Q N -1.094 118.615 119.800 -0.151 0.000 2.124 90 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 90 Q C 2.236 178.129 176.000 -0.178 0.000 0.977 90 Q CA 1.652 57.374 55.803 -0.135 0.000 0.850 90 Q CB -0.312 28.376 28.738 -0.082 0.000 0.901 90 Q HN 0.750 nan 8.270 nan 0.000 0.429 91 M N 0.576 120.055 119.600 -0.201 0.000 2.065 91 M HA -0.197 4.283 4.480 0.000 0.000 0.259 91 M C 2.131 178.121 176.300 -0.516 0.000 1.069 91 M CA 1.408 56.588 55.300 -0.200 0.000 1.110 91 M CB -0.344 32.188 32.600 -0.112 0.000 1.328 91 M HN -0.031 nan 8.290 nan 0.000 0.405 92 K N 0.793 120.594 120.400 -0.998 0.000 2.589 92 K HA -0.145 4.175 4.320 0.000 0.000 0.195 92 K C 0.638 176.665 176.600 -0.956 0.000 1.040 92 K CA 0.928 56.091 56.287 -1.873 0.000 0.950 92 K CB 0.047 31.786 32.500 -1.268 0.000 0.781 92 K HN 0.453 nan 8.250 nan 0.000 0.486 93 E N -0.291 119.626 120.200 -0.471 0.000 2.498 93 E HA -0.005 4.345 4.350 0.000 0.000 0.203 93 E C -0.335 176.232 176.600 -0.055 0.000 1.013 93 E CA -0.179 56.105 56.400 -0.193 0.000 0.927 93 E CB 0.595 30.211 29.700 -0.140 0.000 1.012 93 E HN 0.171 nan 8.360 nan 0.000 0.482 94 E N 1.605 121.803 120.200 -0.004 0.000 2.374 94 E HA 0.024 4.374 4.350 0.000 0.000 0.260 94 E C -0.808 175.915 176.600 0.205 0.000 1.101 94 E CA -0.126 56.338 56.400 0.107 0.000 0.907 94 E CB 0.837 30.616 29.700 0.131 0.000 1.014 94 E HN -0.152 nan 8.360 nan 0.000 0.427 95 D N 1.573 122.046 120.400 0.121 0.000 2.518 95 D HA 0.513 5.153 4.640 0.000 0.000 0.230 95 D C -1.541 174.803 176.300 0.074 0.000 1.138 95 D CA -0.102 53.960 54.000 0.104 0.000 0.964 95 D CB -0.151 40.682 40.800 0.056 0.000 1.011 95 D HN 0.469 nan 8.370 nan 0.000 0.517 96 A N 2.609 125.481 122.820 0.087 0.000 2.601 96 A HA 0.332 4.652 4.320 0.000 0.000 0.291 96 A C 0.275 177.820 177.584 -0.066 0.000 1.075 96 A CA -0.702 51.344 52.037 0.015 0.000 0.671 96 A CB 1.089 20.099 19.000 0.016 0.000 1.277 96 A HN 0.274 nan 8.150 nan 0.000 0.417 97 D N -0.249 120.097 120.400 -0.089 0.000 2.194 97 D HA 0.111 4.751 4.640 0.000 0.000 0.204 97 D C 0.081 176.242 176.300 -0.233 0.000 0.964 97 D CA 1.450 55.355 54.000 -0.158 0.000 0.846 97 D CB 0.227 40.982 40.800 -0.074 0.000 0.962 97 D HN 0.388 nan 8.370 nan 0.000 0.490 98 L N 0.846 121.990 121.223 -0.130 0.000 2.436 98 L HA 0.382 4.722 4.340 0.000 0.000 0.268 98 L C -0.950 175.916 176.870 -0.007 0.000 0.974 98 L CA -0.733 54.047 54.840 -0.101 0.000 0.826 98 L CB 3.255 45.281 42.059 -0.054 0.000 1.291 98 L HN -0.362 nan 8.230 nan 0.000 0.406 99 V N 4.328 124.300 119.914 0.096 0.000 2.409 99 V HA 0.484 4.604 4.120 0.000 0.000 0.291 99 V C -0.077 176.085 176.094 0.114 0.000 1.020 99 V CA -0.301 62.089 62.300 0.150 0.000 0.848 99 V CB 2.107 34.134 31.823 0.340 0.000 0.990 99 V HN 0.500 nan 8.190 nan 0.000 0.430 100 I N 3.965 124.543 120.570 0.014 0.000 2.378 100 I HA 0.540 4.710 4.170 0.000 0.000 0.291 100 I C -0.128 175.988 176.117 -0.001 0.000 0.992 100 I CA -0.051 61.236 61.300 -0.022 0.000 1.154 100 I CB 2.070 39.926 38.000 -0.240 0.000 1.315 100 I HN 0.524 nan 8.210 nan 0.000 0.448 101 T N 7.075 121.688 114.554 0.099 0.000 2.949 101 T HA 0.338 4.688 4.350 0.000 0.000 0.300 101 T C -2.573 172.230 174.700 0.172 0.000 0.988 101 T CA -1.107 61.049 62.100 0.093 0.000 0.993 101 T CB 1.938 70.855 68.868 0.081 0.000 0.984 101 T HN 0.329 nan 8.240 nan 0.000 0.442 102 P HA 0.298 nan 4.420 nan 0.000 0.271 102 P C -0.974 176.387 177.300 0.101 0.000 1.233 102 P CA -0.312 62.898 63.100 0.184 0.000 0.789 102 P CB 0.779 32.548 31.700 0.115 0.000 0.951 103 V N 1.781 121.740 119.914 0.076 0.000 2.524 103 V HA 0.127 4.247 4.120 0.000 0.000 0.297 103 V C 0.463 176.504 176.094 -0.088 0.000 1.035 103 V CA -0.426 61.881 62.300 0.012 0.000 0.867 103 V CB 1.682 33.543 31.823 0.063 0.000 1.004 103 V HN 0.431 nan 8.190 nan 0.000 0.426 104 E N 3.553 123.640 120.200 -0.188 0.000 2.452 104 E HA 0.156 4.506 4.350 0.000 0.000 0.293 104 E C 1.291 177.914 176.600 0.039 0.000 1.535 104 E CA 0.109 56.317 56.400 -0.319 0.000 1.816 104 E CB 0.729 30.247 29.700 -0.303 0.000 1.494 104 E HN 0.874 nan 8.360 nan 0.000 0.464 105 G N 1.125 109.990 108.800 0.108 0.000 3.284 105 G HA2 -0.061 3.899 3.960 0.000 0.000 0.236 105 G HA3 -0.061 3.899 3.960 0.000 0.000 0.236 105 G C 0.945 175.935 174.900 0.150 0.000 1.158 105 G CA -0.657 44.511 45.100 0.114 0.000 0.774 105 G HN 0.265 nan 8.290 nan 0.000 0.545 106 R N -0.502 120.160 120.500 0.271 0.000 3.301 106 R HA -0.271 4.069 4.340 0.000 0.000 0.249 106 R C 1.478 177.822 176.300 0.072 0.000 0.964 106 R CA 0.744 56.938 56.100 0.156 0.000 0.653 106 R CB -1.646 28.706 30.300 0.086 0.000 1.043 106 R HN 0.371 nan 8.270 nan 0.000 0.454 107 A N -0.538 122.335 122.820 0.089 0.000 2.209 107 A HA 0.136 4.456 4.320 0.000 0.000 0.212 107 A C 0.477 178.064 177.584 0.005 0.000 1.158 107 A CA 0.590 52.649 52.037 0.037 0.000 0.742 107 A CB 0.256 19.276 19.000 0.034 0.000 0.790 107 A HN 0.212 nan 8.150 nan 0.000 0.472 108 L N 0.186 121.406 121.223 -0.004 0.000 2.316 108 L HA 0.300 4.640 4.340 0.000 0.000 0.280 108 L C 0.048 176.870 176.870 -0.079 0.000 1.006 108 L CA -0.574 54.241 54.840 -0.041 0.000 0.836 108 L CB 1.384 43.424 42.059 -0.032 0.000 1.221 108 L HN 0.359 nan 8.230 nan 0.000 0.418 109 E N 3.558 123.718 120.200 -0.067 0.000 2.491 109 E HA 0.271 4.621 4.350 0.000 0.000 0.250 109 E C -1.349 175.188 176.600 -0.106 0.000 1.061 109 E CA 0.168 56.522 56.400 -0.076 0.000 0.942 109 E CB 0.395 30.061 29.700 -0.057 0.000 0.957 109 E HN 0.426 nan 8.360 nan 0.000 0.480 110 V N 3.901 123.731 119.914 -0.140 0.000 2.925 110 V HA 0.213 4.333 4.120 0.000 0.000 0.311 110 V C -0.181 175.814 176.094 -0.164 0.000 1.104 110 V CA -0.928 61.264 62.300 -0.180 0.000 0.954 110 V CB 2.492 34.144 31.823 -0.286 0.000 1.022 110 V HN 0.623 nan 8.190 nan 0.000 0.427 111 T N 2.778 117.240 114.554 -0.153 0.000 3.281 111 T HA 0.179 4.529 4.350 0.000 0.000 0.359 111 T C 1.315 175.919 174.700 -0.160 0.000 1.459 111 T CA -0.129 61.897 62.100 -0.124 0.000 1.114 111 T CB 0.780 69.595 68.868 -0.087 0.000 1.162 111 T HN 0.446 nan 8.240 nan 0.000 0.665 112 V N 2.685 122.489 119.914 -0.183 0.000 2.357 112 V HA -0.272 3.848 4.120 0.000 0.000 0.257 112 V C 2.667 178.667 176.094 -0.157 0.000 1.082 112 V CA 2.526 64.699 62.300 -0.211 0.000 1.078 112 V CB -0.981 30.748 31.823 -0.157 0.000 0.663 112 V HN 0.875 nan 8.190 nan 0.000 0.455 113 G N -1.370 107.370 108.800 -0.100 0.000 2.422 113 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 113 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 113 G C 1.456 176.323 174.900 -0.055 0.000 1.146 113 G CA 0.792 45.854 45.100 -0.062 0.000 0.769 113 G HN 0.593 nan 8.290 nan 0.000 0.547 114 Q N -0.389 119.370 119.800 -0.069 0.000 2.172 114 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 114 Q C 0.392 176.375 176.000 -0.028 0.000 0.964 114 Q CA 0.440 56.218 55.803 -0.042 0.000 0.855 114 Q CB 0.039 28.752 28.738 -0.042 0.000 0.918 114 Q HN 0.368 nan 8.270 nan 0.000 0.444 115 N N -0.294 118.342 118.700 -0.105 0.000 2.727 115 N HA -0.187 4.553 4.740 0.000 0.000 0.251 115 N C -0.087 175.496 175.510 0.120 0.000 1.040 115 N CA 0.596 53.599 53.050 -0.078 0.000 0.712 115 N CB -1.143 37.416 38.487 0.120 0.000 0.912 115 N HN 0.304 nan 8.380 nan 0.000 0.545 116 L N -1.530 119.712 121.223 0.032 0.000 2.653 116 L HA 0.125 4.465 4.340 0.000 0.000 0.230 116 L C 0.475 177.506 176.870 0.268 0.000 1.055 116 L CA 0.752 55.715 54.840 0.206 0.000 0.880 116 L CB 0.476 42.597 42.059 0.104 0.000 1.195 116 L HN -0.014 nan 8.230 nan 0.000 0.492 117 T N 0.595 115.141 114.554 -0.013 0.000 2.809 117 T HA 0.543 4.893 4.350 0.000 0.000 0.284 117 T C -1.022 173.503 174.700 -0.292 0.000 0.992 117 T CA -0.168 61.920 62.100 -0.020 0.000 0.957 117 T CB 1.222 70.043 68.868 -0.079 0.000 0.942 117 T HN -0.235 nan 8.240 nan 0.000 0.439 118 F N 1.469 121.345 119.950 -0.123 0.000 2.532 118 F HA 0.472 4.999 4.527 0.000 0.000 0.321 118 F C 0.601 176.314 175.800 -0.145 0.000 1.089 118 F CA -1.154 56.606 58.000 -0.400 0.000 0.926 118 F CB 1.693 39.994 39.000 -1.165 0.000 1.168 118 F HN 0.428 nan 8.300 nan 0.000 0.459 119 E N 0.757 121.017 120.200 0.099 0.000 2.156 119 E HA 0.482 4.832 4.350 0.000 0.000 0.279 119 E C 0.248 177.267 176.600 0.699 0.000 0.965 119 E CA -0.296 56.314 56.400 0.349 0.000 0.789 119 E CB 1.341 31.156 29.700 0.191 0.000 1.098 119 E HN 0.889 nan 8.360 nan 0.000 0.397 120 G N 3.166 112.376 108.800 0.684 0.000 3.575 120 G HA2 0.023 3.983 3.960 0.000 0.000 0.273 120 G HA3 0.023 3.983 3.960 0.000 0.000 0.273 120 G C 0.240 175.423 174.900 0.471 0.000 1.053 120 G CA -0.201 45.281 45.100 0.637 0.000 0.803 120 G HN 0.481 nan 8.290 nan 0.000 0.528 121 T N 1.753 116.502 114.554 0.326 0.000 2.939 121 T HA 0.350 4.700 4.350 0.000 0.000 0.312 121 T C -0.402 174.450 174.700 0.254 0.000 1.064 121 T CA 0.784 62.971 62.100 0.145 0.000 1.136 121 T CB 0.149 69.091 68.868 0.123 0.000 1.035 121 T HN 0.531 nan 8.240 nan 0.000 0.538 122 F N -0.632 119.427 119.950 0.182 0.000 2.719 122 F HA 0.677 5.204 4.527 0.000 0.000 0.309 122 F C -1.015 174.878 175.800 0.155 0.000 1.138 122 F CA -1.683 56.406 58.000 0.149 0.000 0.943 122 F CB 1.336 40.424 39.000 0.147 0.000 1.304 122 F HN 0.521 nan 8.300 nan 0.000 0.445 123 K N 1.314 121.953 120.400 0.399 0.000 2.238 123 K HA 0.899 5.219 4.320 0.000 0.000 0.239 123 K C -1.797 175.031 176.600 0.380 0.000 0.987 123 K CA -1.228 55.232 56.287 0.289 0.000 0.857 123 K CB 2.686 35.291 32.500 0.176 0.000 1.154 123 K HN 0.876 nan 8.250 nan 0.000 0.439 124 V N 1.534 121.623 119.914 0.292 0.000 2.733 124 V HA 0.395 4.515 4.120 0.000 0.000 0.306 124 V C -2.071 174.175 176.094 0.254 0.000 1.084 124 V CA -0.628 61.829 62.300 0.262 0.000 0.905 124 V CB 1.412 33.381 31.823 0.244 0.000 1.010 124 V HN 0.872 nan 8.190 nan 0.000 0.424 125 W N 6.730 128.063 121.300 0.055 0.000 2.332 125 W HA 0.431 5.091 4.660 0.000 0.000 0.306 125 W C 0.236 176.775 176.519 0.033 0.000 1.149 125 W CA -0.715 56.653 57.345 0.038 0.000 1.271 125 W CB 0.659 30.135 29.460 0.027 0.000 1.243 125 W HN 0.789 nan 8.180 nan 0.000 0.459 126 N N 5.212 123.789 118.700 -0.205 0.000 2.508 126 N HA -0.033 4.707 4.740 0.000 0.000 0.253 126 N C 0.129 175.224 175.510 -0.691 0.000 1.145 126 N CA -0.012 52.837 53.050 -0.335 0.000 0.973 126 N CB -0.099 38.317 38.487 -0.118 0.000 1.305 126 N HN 0.682 nan 8.380 nan 0.000 0.506 127 N N 3.007 121.105 118.700 -1.004 0.000 2.597 127 N HA 0.050 4.790 4.740 0.000 0.000 0.269 127 N C -0.912 174.340 175.510 -0.429 0.000 1.204 127 N CA -0.063 52.361 53.050 -1.043 0.000 0.947 127 N CB 0.383 37.947 38.487 -1.537 0.000 1.258 127 N HN 0.399 nan 8.380 nan 0.000 0.508 128 T N -0.848 113.558 114.554 -0.247 0.000 2.924 128 T HA 0.109 4.459 4.350 0.000 0.000 0.291 128 T C 1.059 175.729 174.700 -0.049 0.000 1.045 128 T CA -0.672 61.370 62.100 -0.096 0.000 1.015 128 T CB 1.720 70.615 68.868 0.044 0.000 1.103 128 T HN 0.187 nan 8.240 nan 0.000 0.496 129 S N 0.680 116.348 115.700 -0.052 0.000 2.786 129 S HA 0.176 4.646 4.470 0.000 0.000 0.223 129 S C 0.526 175.116 174.600 -0.016 0.000 0.956 129 S CA -0.230 57.947 58.200 -0.038 0.000 0.961 129 S CB -0.270 62.895 63.200 -0.057 0.000 0.784 129 S HN 0.611 nan 8.310 nan 0.000 0.519 130 R N 0.826 121.354 120.500 0.045 0.000 2.604 130 R HA 0.322 4.662 4.340 0.000 0.000 0.270 130 R C -1.298 175.130 176.300 0.214 0.000 1.052 130 R CA -0.687 55.481 56.100 0.112 0.000 0.902 130 R CB 1.138 31.472 30.300 0.056 0.000 1.233 130 R HN 0.192 nan 8.270 nan 0.000 0.455 131 K N 4.039 124.519 120.400 0.133 0.000 2.511 131 K HA 0.017 4.338 4.320 0.000 0.000 0.280 131 K C -0.641 175.986 176.600 0.045 0.000 1.008 131 K CA 0.374 56.706 56.287 0.076 0.000 1.050 131 K CB 0.382 32.914 32.500 0.053 0.000 0.889 131 K HN 0.502 nan 8.250 nan 0.000 0.484 132 I N 3.778 124.292 120.570 -0.093 0.000 2.648 132 I HA 0.257 4.427 4.170 0.000 0.000 0.304 132 I C -0.882 175.102 176.117 -0.222 0.000 1.009 132 I CA -0.924 60.171 61.300 -0.342 0.000 1.114 132 I CB 1.503 39.218 38.000 -0.474 0.000 1.293 132 I HN 0.729 nan 8.210 nan 0.000 0.449 133 N N 7.773 126.311 118.700 -0.270 0.000 2.296 133 N HA 0.465 5.205 4.740 0.000 0.000 0.294 133 N C -1.282 174.096 175.510 -0.221 0.000 1.033 133 N CA -0.409 52.540 53.050 -0.167 0.000 0.839 133 N CB 2.503 40.931 38.487 -0.099 0.000 1.395 133 N HN 0.393 nan 8.380 nan 0.000 0.479 134 I N 1.411 121.865 120.570 -0.193 0.000 2.359 134 I HA 0.186 4.356 4.170 0.000 0.000 0.284 134 I C 0.883 176.865 176.117 -0.226 0.000 1.018 134 I CA -0.348 60.738 61.300 -0.356 0.000 1.173 134 I CB 1.108 38.788 38.000 -0.534 0.000 1.326 134 I HN 0.588 nan 8.210 nan 0.000 0.462 135 T N 0.497 114.952 114.554 -0.164 0.000 3.145 135 T HA 0.459 4.809 4.350 0.000 0.000 0.281 135 T C 0.323 174.966 174.700 -0.095 0.000 1.003 135 T CA -0.426 61.694 62.100 0.034 0.000 0.901 135 T CB 0.520 69.464 68.868 0.127 0.000 1.112 135 T HN 0.676 nan 8.240 nan 0.000 0.535 136 G N 0.938 109.489 108.800 -0.415 0.000 2.673 136 G HA2 0.611 4.571 3.960 0.000 0.000 0.292 136 G HA3 0.611 4.571 3.960 0.000 0.000 0.292 136 G C -1.976 172.591 174.900 -0.555 0.000 1.450 136 G CA -0.728 43.985 45.100 -0.644 0.000 0.837 136 G HN 0.295 nan 8.290 nan 0.000 0.505 137 M N 0.818 120.152 119.600 -0.443 0.000 2.414 137 M HA 0.551 5.031 4.480 0.000 0.000 0.287 137 M C -2.307 174.063 176.300 0.117 0.000 1.181 137 M CA -0.486 54.794 55.300 -0.032 0.000 0.933 137 M CB 2.134 34.825 32.600 0.152 0.000 1.732 137 M HN 0.725 nan 8.290 nan 0.000 0.486 138 Q N 3.893 123.766 119.800 0.122 0.000 2.271 138 Q HA 0.493 4.833 4.340 0.000 0.000 0.268 138 Q C -1.679 174.386 176.000 0.108 0.000 1.021 138 Q CA -0.611 55.255 55.803 0.107 0.000 0.802 138 Q CB 2.178 30.959 28.738 0.072 0.000 1.282 138 Q HN 0.746 nan 8.270 nan 0.000 0.431 139 M N 3.925 123.542 119.600 0.028 0.000 2.077 139 M HA 0.309 4.789 4.480 0.000 0.000 0.348 139 M C -1.098 175.230 176.300 0.048 0.000 1.252 139 M CA -0.368 54.919 55.300 -0.022 0.000 1.096 139 M CB 0.971 33.473 32.600 -0.162 0.000 1.568 139 M HN 0.377 nan 8.290 nan 0.000 0.456 140 V N 7.503 127.516 119.914 0.165 0.000 2.370 140 V HA 0.348 4.468 4.120 0.000 0.000 0.279 140 V C -2.143 174.133 176.094 0.304 0.000 1.029 140 V CA -1.804 60.611 62.300 0.192 0.000 0.870 140 V CB 1.480 33.444 31.823 0.234 0.000 0.984 140 V HN 0.607 nan 8.190 nan 0.000 0.451 141 P HA 0.095 nan 4.420 nan 0.000 0.266 141 P C -0.358 177.138 177.300 0.327 0.000 1.215 141 P CA -0.108 63.341 63.100 0.582 0.000 0.763 141 P CB 0.346 32.368 31.700 0.536 0.000 0.806 142 K N 4.683 125.247 120.400 0.273 0.000 2.368 142 K HA 0.178 4.498 4.320 0.000 0.000 0.282 142 K C -0.112 176.559 176.600 0.118 0.000 1.035 142 K CA -0.385 55.968 56.287 0.110 0.000 0.973 142 K CB 0.128 32.635 32.500 0.011 0.000 0.957 142 K HN 0.420 nan 8.250 nan 0.000 0.474 143 I N 5.491 126.115 120.570 0.089 0.000 2.505 143 I HA -0.087 4.083 4.170 0.000 0.000 0.287 143 I C 0.588 176.755 176.117 0.085 0.000 1.104 143 I CA -0.490 60.890 61.300 0.132 0.000 1.387 143 I CB 0.067 38.117 38.000 0.084 0.000 1.404 143 I HN 0.732 nan 8.210 nan 0.000 0.528 144 N N 8.002 126.754 118.700 0.087 0.000 2.294 144 N HA 0.201 4.941 4.740 0.000 0.000 0.248 144 N C -2.057 173.476 175.510 0.038 0.000 1.300 144 N CA -1.531 51.542 53.050 0.040 0.000 0.925 144 N CB -0.322 38.179 38.487 0.023 0.000 1.188 144 N HN 0.167 nan 8.380 nan 0.000 0.512 145 P HA -0.019 nan 4.420 nan 0.000 0.220 145 P C 0.073 177.387 177.300 0.024 0.000 1.148 145 P CA 1.208 64.319 63.100 0.019 0.000 0.803 145 P CB 0.088 31.793 31.700 0.009 0.000 0.782 146 S N -0.318 115.397 115.700 0.025 0.000 2.763 146 S HA 0.091 4.561 4.470 0.000 0.000 0.237 146 S C 0.347 174.970 174.600 0.038 0.000 0.966 146 S CA -0.132 58.083 58.200 0.024 0.000 1.017 146 S CB -0.946 62.263 63.200 0.015 0.000 0.780 146 S HN 0.201 nan 8.310 nan 0.000 0.476 147 K N 0.235 120.668 120.400 0.055 0.000 3.071 147 K HA -0.227 4.093 4.320 0.000 0.000 0.262 147 K C -0.055 176.616 176.600 0.118 0.000 0.977 147 K CA 0.592 56.930 56.287 0.084 0.000 0.721 147 K CB -1.913 30.626 32.500 0.066 0.000 1.293 147 K HN 0.498 nan 8.250 nan 0.000 0.475 148 A N 0.693 123.587 122.820 0.124 0.000 2.469 148 A HA 0.894 5.214 4.320 0.000 0.000 0.299 148 A C -0.749 176.962 177.584 0.213 0.000 1.098 148 A CA -0.863 51.234 52.037 0.100 0.000 0.737 148 A CB 1.100 20.099 19.000 -0.001 0.000 1.312 148 A HN 0.417 nan 8.150 nan 0.000 0.414 149 F N -0.937 119.042 119.950 0.049 0.000 2.654 149 F HA 0.643 5.170 4.527 0.000 0.000 0.308 149 F C -0.846 175.010 175.800 0.094 0.000 1.108 149 F CA -1.296 56.749 58.000 0.076 0.000 0.957 149 F CB 0.875 39.931 39.000 0.095 0.000 1.309 149 F HN 0.325 nan 8.300 nan 0.000 0.446 150 V N 2.404 122.467 119.914 0.249 0.000 2.493 150 V HA 0.288 4.408 4.120 0.000 0.000 0.292 150 V C 0.979 177.193 176.094 0.199 0.000 1.016 150 V CA 1.260 63.659 62.300 0.165 0.000 1.097 150 V CB 0.522 32.495 31.823 0.248 0.000 0.947 150 V HN 1.117 nan 8.190 nan 0.000 0.479 151 G N 3.186 111.995 108.800 0.015 0.000 3.453 151 G HA2 0.159 4.119 3.960 0.000 0.000 0.263 151 G HA3 0.159 4.119 3.960 0.000 0.000 0.263 151 G C 0.657 175.621 174.900 0.107 0.000 1.060 151 G CA 0.495 45.632 45.100 0.061 0.000 0.793 151 G HN 0.769 nan 8.290 nan 0.000 0.532 152 S N 0.452 116.229 115.700 0.129 0.000 2.606 152 S HA 0.379 4.849 4.470 0.000 0.000 0.257 152 S C 0.932 175.624 174.600 0.153 0.000 1.327 152 S CA 0.271 58.550 58.200 0.130 0.000 0.984 152 S CB 0.773 64.064 63.200 0.152 0.000 0.941 152 S HN 0.762 nan 8.310 nan 0.000 0.576 153 S N 0.943 116.714 115.700 0.117 0.000 2.558 153 S HA 0.130 4.600 4.470 0.000 0.000 0.288 153 S C -0.185 174.459 174.600 0.074 0.000 1.318 153 S CA -0.611 57.638 58.200 0.081 0.000 1.056 153 S CB -0.311 62.919 63.200 0.050 0.000 0.853 153 S HN 0.828 nan 8.310 nan 0.000 0.505 154 N N 1.753 120.455 118.700 0.003 0.000 2.504 154 N HA 0.330 5.070 4.740 0.000 0.000 0.280 154 N C -1.825 173.596 175.510 -0.148 0.000 1.052 154 N CA -0.333 52.639 53.050 -0.129 0.000 0.887 154 N CB 1.936 40.400 38.487 -0.038 0.000 1.323 154 N HN 0.716 nan 8.380 nan 0.000 0.509 155 T N 1.702 116.123 114.554 -0.221 0.000 2.906 155 T HA 0.399 4.749 4.350 0.000 0.000 0.302 155 T C -0.584 174.036 174.700 -0.134 0.000 1.002 155 T CA -0.393 61.627 62.100 -0.133 0.000 0.988 155 T CB 0.905 69.719 68.868 -0.091 0.000 0.972 155 T HN 0.291 nan 8.240 nan 0.000 0.447 156 S N 2.177 117.838 115.700 -0.065 0.000 2.638 156 S HA 0.889 5.359 4.470 0.000 0.000 0.298 156 S C -0.025 174.579 174.600 0.007 0.000 1.111 156 S CA -0.899 57.302 58.200 0.003 0.000 1.027 156 S CB 1.490 64.739 63.200 0.082 0.000 1.064 156 S HN 0.866 nan 8.310 nan 0.000 0.525 157 S N 0.710 116.417 115.700 0.013 0.000 2.618 157 S HA 0.941 5.411 4.470 0.000 0.000 0.277 157 S C -1.151 173.413 174.600 -0.060 0.000 1.138 157 S CA -0.921 57.184 58.200 -0.159 0.000 0.844 157 S CB 1.350 64.451 63.200 -0.164 0.000 1.127 157 S HN 0.914 nan 8.310 nan 0.000 0.474 158 F N -2.479 117.396 119.950 -0.125 0.000 2.842 158 F HA 0.732 5.259 4.527 0.000 0.000 0.319 158 F C -1.403 174.267 175.800 -0.217 0.000 1.159 158 F CA -0.888 56.936 58.000 -0.293 0.000 0.902 158 F CB 0.990 39.767 39.000 -0.372 0.000 1.311 158 F HN 0.518 nan 8.300 nan 0.000 0.453 159 T N 2.457 116.989 114.554 -0.037 0.000 2.833 159 T HA 0.526 4.876 4.350 0.000 0.000 0.297 159 T C -2.865 171.973 174.700 0.229 0.000 1.015 159 T CA -1.259 60.868 62.100 0.045 0.000 0.963 159 T CB 1.378 70.222 68.868 -0.039 0.000 0.955 159 T HN 0.323 nan 8.240 nan 0.000 0.449 160 P HA 0.256 nan 4.420 nan 0.000 0.267 160 P C -0.852 176.599 177.300 0.252 0.000 1.200 160 P CA -0.341 63.008 63.100 0.416 0.000 0.772 160 P CB 0.634 32.530 31.700 0.327 0.000 0.855 161 V N 2.039 122.090 119.914 0.229 0.000 2.888 161 V HA 0.606 4.726 4.120 0.000 0.000 0.309 161 V C -0.964 175.170 176.094 0.066 0.000 1.114 161 V CA -0.505 61.876 62.300 0.134 0.000 0.940 161 V CB 2.390 34.300 31.823 0.146 0.000 1.021 161 V HN 0.664 nan 8.190 nan 0.000 0.426 162 S N 6.700 122.427 115.700 0.045 0.000 2.472 162 S HA 0.798 5.268 4.470 0.000 0.000 0.303 162 S C -0.813 173.798 174.600 0.019 0.000 1.099 162 S CA -0.676 57.532 58.200 0.013 0.000 1.077 162 S CB 1.407 64.617 63.200 0.017 0.000 1.031 162 S HN 0.668 nan 8.310 nan 0.000 0.487 163 I N 2.573 123.143 120.570 -0.000 0.000 2.410 163 I HA 0.330 4.500 4.170 0.000 0.000 0.286 163 I C -0.625 175.503 176.117 0.019 0.000 1.009 163 I CA -0.770 60.542 61.300 0.020 0.000 1.111 163 I CB 1.519 39.533 38.000 0.024 0.000 1.262 163 I HN 0.561 nan 8.210 nan 0.000 0.443 164 D N 5.219 125.642 120.400 0.039 0.000 2.363 164 D HA 0.078 4.718 4.640 0.000 0.000 0.240 164 D C 0.158 176.486 176.300 0.045 0.000 1.236 164 D CA -0.091 53.935 54.000 0.043 0.000 0.927 164 D CB 0.649 41.478 40.800 0.048 0.000 1.150 164 D HN 0.447 nan 8.370 nan 0.000 0.458 165 E N 0.405 120.630 120.200 0.043 0.000 2.558 165 E HA -0.064 4.286 4.350 0.000 0.000 0.255 165 E C 0.183 176.824 176.600 0.068 0.000 0.968 165 E CA 0.435 56.855 56.400 0.033 0.000 0.939 165 E CB 0.201 29.921 29.700 0.032 0.000 0.921 165 E HN 0.419 nan 8.360 nan 0.000 0.477 166 D N 1.386 121.820 120.400 0.058 0.000 3.006 166 D HA -0.212 4.428 4.640 0.000 0.000 0.208 166 D C -0.565 175.970 176.300 0.391 0.000 1.116 166 D CA 1.650 55.807 54.000 0.262 0.000 0.998 166 D CB -0.444 40.515 40.800 0.266 0.000 1.124 166 D HN 0.585 nan 8.370 nan 0.000 0.413 167 E N -0.890 119.454 120.200 0.240 0.000 2.330 167 E HA 0.571 4.921 4.350 0.000 0.000 0.256 167 E C -0.288 176.484 176.600 0.286 0.000 1.146 167 E CA -0.921 55.615 56.400 0.227 0.000 0.945 167 E CB 1.710 31.487 29.700 0.129 0.000 1.182 167 E HN -0.034 nan 8.360 nan 0.000 0.480 168 V N 0.630 120.666 119.914 0.203 0.000 2.531 168 V HA 0.590 4.710 4.120 0.000 0.000 0.301 168 V C 0.024 176.195 176.094 0.128 0.000 1.034 168 V CA -0.646 61.770 62.300 0.193 0.000 0.865 168 V CB 1.608 33.526 31.823 0.158 0.000 0.995 168 V HN 0.754 nan 8.190 nan 0.000 0.424 169 G N 1.806 110.681 108.800 0.126 0.000 2.574 169 G HA2 0.723 4.683 3.960 0.000 0.000 0.299 169 G HA3 0.723 4.683 3.960 0.000 0.000 0.299 169 G C -0.552 174.410 174.900 0.103 0.000 1.298 169 G CA -0.411 44.747 45.100 0.097 0.000 0.952 169 G HN 0.751 nan 8.290 nan 0.000 0.477 170 T N -1.619 112.980 114.554 0.074 0.000 2.855 170 T HA 0.623 4.973 4.350 0.000 0.000 0.281 170 T C -1.229 173.480 174.700 0.015 0.000 1.007 170 T CA -0.694 61.434 62.100 0.046 0.000 1.009 170 T CB 1.481 70.370 68.868 0.034 0.000 0.983 170 T HN 0.468 nan 8.240 nan 0.000 0.455 171 F N 5.219 124.961 119.950 -0.347 0.000 2.291 171 F HA 0.539 5.066 4.527 0.000 0.000 0.368 171 F C -0.488 175.099 175.800 -0.354 0.000 1.085 171 F CA -1.313 56.433 58.000 -0.423 0.000 1.165 171 F CB 0.289 38.829 39.000 -0.767 0.000 1.429 171 F HN 0.488 nan 8.300 nan 0.000 0.503 172 V N 5.915 125.557 119.914 -0.454 0.000 2.529 172 V HA 0.214 4.334 4.120 0.000 0.000 0.292 172 V C 0.321 176.094 176.094 -0.535 0.000 1.028 172 V CA 0.026 62.120 62.300 -0.344 0.000 1.074 172 V CB -0.167 31.549 31.823 -0.178 0.000 0.958 172 V HN 0.964 nan 8.190 nan 0.000 0.481 173 C N 2.879 122.007 119.300 -0.287 0.000 3.285 173 C HA 1.023 5.483 4.460 0.000 0.000 0.325 173 C C -0.078 174.981 174.990 0.115 0.000 1.304 173 C CA 0.007 58.934 59.018 -0.151 0.000 1.319 173 C CB 1.185 28.791 27.740 -0.223 0.000 1.640 173 C HN 1.317 nan 8.230 nan 0.000 0.477 174 G N 0.679 109.583 108.800 0.174 0.000 2.495 174 G HA2 0.804 4.764 3.960 0.000 0.000 0.294 174 G HA3 0.804 4.764 3.960 0.000 0.000 0.294 174 G C -1.355 173.701 174.900 0.259 0.000 1.397 174 G CA -0.142 45.153 45.100 0.325 0.000 0.790 174 G HN 1.140 nan 8.290 nan 0.000 0.486 175 T N -0.310 114.451 114.554 0.345 0.000 2.896 175 T HA 0.765 5.115 4.350 0.000 0.000 0.297 175 T C -0.950 173.719 174.700 -0.051 0.000 1.108 175 T CA -0.496 61.635 62.100 0.052 0.000 1.004 175 T CB 2.072 70.886 68.868 -0.090 0.000 1.159 175 T HN 0.560 nan 8.240 nan 0.000 0.499 176 T N 1.938 116.335 114.554 -0.262 0.000 2.879 176 T HA 0.651 5.001 4.350 0.000 0.000 0.290 176 T C -1.145 173.373 174.700 -0.303 0.000 0.993 176 T CA -0.444 61.572 62.100 -0.139 0.000 0.975 176 T CB 0.345 69.180 68.868 -0.054 0.000 0.981 176 T HN 0.340 nan 8.240 nan 0.000 0.439 177 F N 0.494 120.501 119.950 0.095 0.000 2.440 177 F HA 0.567 5.094 4.527 0.000 0.000 0.328 177 F C 1.645 177.482 175.800 0.061 0.000 1.070 177 F CA -0.867 57.176 58.000 0.072 0.000 1.011 177 F CB 0.899 39.950 39.000 0.085 0.000 1.226 177 F HN 0.665 nan 8.300 nan 0.000 0.491 178 G N 0.569 109.507 108.800 0.231 0.000 2.408 178 G HA2 0.218 4.178 3.960 0.000 0.000 0.217 178 G HA3 0.218 4.178 3.960 0.000 0.000 0.217 178 G C 0.237 175.219 174.900 0.137 0.000 1.150 178 G CA 0.776 45.960 45.100 0.140 0.000 0.776 178 G HN 0.749 nan 8.290 nan 0.000 0.542 179 A N -0.145 122.776 122.820 0.168 0.000 2.355 179 A HA 0.757 5.077 4.320 0.000 0.000 0.324 179 A C -2.749 174.916 177.584 0.135 0.000 1.117 179 A CA -1.551 50.558 52.037 0.120 0.000 0.785 179 A CB 1.363 20.415 19.000 0.086 0.000 1.254 179 A HN 0.048 nan 8.150 nan 0.000 0.453 180 P HA 0.093 nan 4.420 nan 0.000 0.265 180 P C -0.479 176.872 177.300 0.085 0.000 1.193 180 P CA 0.130 63.295 63.100 0.108 0.000 0.765 180 P CB 0.235 31.979 31.700 0.072 0.000 0.823 181 I N 2.567 123.212 120.570 0.125 0.000 2.441 181 I HA 0.418 4.588 4.170 0.000 0.000 0.287 181 I C 0.636 176.790 176.117 0.062 0.000 1.049 181 I CA -0.309 61.005 61.300 0.023 0.000 1.381 181 I CB 0.076 38.023 38.000 -0.090 0.000 1.409 181 I HN 0.345 nan 8.210 nan 0.000 0.523 182 A N 4.755 127.576 122.820 0.002 0.000 2.427 182 A HA 0.662 4.982 4.320 0.000 0.000 0.298 182 A C 0.609 178.174 177.584 -0.031 0.000 1.036 182 A CA -0.214 51.827 52.037 0.007 0.000 0.701 182 A CB 1.364 20.371 19.000 0.013 0.000 1.250 182 A HN 0.799 nan 8.150 nan 0.000 0.412 183 A N 1.563 124.363 122.820 -0.033 0.000 2.194 183 A HA 0.098 4.418 4.320 0.000 0.000 0.220 183 A C 1.202 178.754 177.584 -0.053 0.000 1.162 183 A CA 1.760 53.761 52.037 -0.059 0.000 0.674 183 A CB -0.939 18.038 19.000 -0.039 0.000 0.789 183 A HN 0.923 nan 8.150 nan 0.000 0.470 184 T N 0.624 115.158 114.554 -0.033 0.000 2.866 184 T HA 0.310 4.660 4.350 0.000 0.000 0.293 184 T C 1.179 175.859 174.700 -0.033 0.000 1.005 184 T CA 0.984 63.069 62.100 -0.026 0.000 1.162 184 T CB 0.297 69.157 68.868 -0.014 0.000 0.968 184 T HN 1.620 nan 8.240 nan 0.000 0.530 185 A N 2.937 125.740 122.820 -0.029 0.000 2.861 185 A HA -0.024 4.296 4.320 0.000 0.000 0.261 185 A C 1.721 179.280 177.584 -0.042 0.000 1.351 185 A CA 1.248 53.268 52.037 -0.027 0.000 0.904 185 A CB -2.192 16.797 19.000 -0.018 0.000 1.076 185 A HN 2.524 nan 8.150 nan 0.000 0.729 186 G N -2.722 106.037 108.800 -0.069 0.000 2.143 186 G HA2 0.058 4.018 3.960 0.000 0.000 0.248 186 G HA3 0.058 4.018 3.960 0.000 0.000 0.248 186 G C 1.667 176.460 174.900 -0.179 0.000 0.991 186 G CA 1.088 46.119 45.100 -0.115 0.000 0.689 186 G HN 2.297 nan 8.290 nan 0.000 0.522 187 G N 0.143 108.862 108.800 -0.135 0.000 2.990 187 G HA2 0.230 4.190 3.960 0.000 0.000 0.206 187 G HA3 0.230 4.190 3.960 0.000 0.000 0.206 187 G C 0.925 175.664 174.900 -0.269 0.000 1.169 187 G CA 0.907 45.933 45.100 -0.123 0.000 0.819 187 G HN 1.079 nan 8.290 nan 0.000 0.517 188 N N -1.064 117.368 118.700 -0.447 0.000 2.177 188 N HA 0.241 4.981 4.740 0.000 0.000 0.218 188 N C 0.027 174.966 175.510 -0.953 0.000 1.182 188 N CA -0.415 52.302 53.050 -0.556 0.000 0.882 188 N CB 0.263 38.598 38.487 -0.253 0.000 1.052 188 N HN 0.078 nan 8.380 nan 0.000 0.519 189 L N 1.351 121.904 121.223 -1.118 0.000 2.296 189 L HA 0.575 4.915 4.340 0.000 0.000 0.286 189 L C -1.226 175.026 176.870 -1.030 0.000 1.023 189 L CA -0.844 53.514 54.840 -0.803 0.000 0.812 189 L CB 0.525 42.368 42.059 -0.361 0.000 1.223 189 L HN 0.029 nan 8.230 nan 0.000 0.421 190 F N 0.087 120.064 119.950 0.046 0.000 2.745 190 F HA 0.449 4.976 4.527 0.000 0.000 0.316 190 F C -0.564 175.236 175.800 0.000 0.000 1.155 190 F CA -1.123 56.908 58.000 0.053 0.000 0.937 190 F CB 1.295 40.355 39.000 0.100 0.000 1.361 190 F HN 0.259 nan 8.300 nan 0.000 0.472 191 D N 1.898 122.425 120.400 0.212 0.000 2.425 191 D HA 0.274 4.914 4.640 0.000 0.000 0.240 191 D C -1.005 175.257 176.300 -0.063 0.000 1.080 191 D CA -0.168 53.824 54.000 -0.014 0.000 0.836 191 D CB 2.226 42.977 40.800 -0.080 0.000 1.125 191 D HN 0.518 nan 8.370 nan 0.000 0.525 192 M N 3.472 122.977 119.600 -0.158 0.000 2.084 192 M HA 0.226 4.706 4.480 0.000 0.000 0.351 192 M C -1.523 174.655 176.300 -0.203 0.000 1.240 192 M CA -0.399 54.834 55.300 -0.113 0.000 1.083 192 M CB 0.356 32.893 32.600 -0.105 0.000 1.593 192 M HN 0.234 nan 8.290 nan 0.000 0.463 193 Y N 4.918 125.207 120.300 -0.019 0.000 2.385 193 Y HA 0.458 5.008 4.550 0.000 0.000 0.341 193 Y C -0.051 175.833 175.900 -0.028 0.000 0.965 193 Y CA -0.729 57.353 58.100 -0.030 0.000 1.180 193 Y CB 1.115 39.556 38.460 -0.031 0.000 1.139 193 Y HN 0.516 nan 8.280 nan 0.000 0.502 194 V N 0.654 120.598 119.914 0.049 0.000 2.459 194 V HA 0.473 4.593 4.120 0.000 0.000 0.295 194 V C -0.652 175.412 176.094 -0.051 0.000 1.029 194 V CA -0.869 61.409 62.300 -0.035 0.000 0.874 194 V CB 1.232 33.013 31.823 -0.069 0.000 0.985 194 V HN 0.773 nan 8.190 nan 0.000 0.438 195 H N 3.657 122.613 119.070 -0.191 0.000 2.620 195 H HA 0.730 5.286 4.556 0.000 0.000 0.313 195 H C -0.708 174.494 175.328 -0.210 0.000 1.075 195 H CA -0.039 55.912 56.048 -0.161 0.000 1.397 195 H CB 1.478 31.159 29.762 -0.134 0.000 1.446 195 H HN 0.743 nan 8.280 nan 0.000 0.493 196 V N 5.106 124.602 119.914 -0.696 0.000 2.735 196 V HA 0.515 4.635 4.120 0.000 0.000 0.310 196 V C -0.292 175.416 176.094 -0.643 0.000 1.061 196 V CA -0.660 61.301 62.300 -0.565 0.000 0.913 196 V CB 2.175 33.778 31.823 -0.367 0.000 1.005 196 V HN 0.964 nan 8.190 nan 0.000 0.428 197 T N 2.131 116.397 114.554 -0.480 0.000 2.942 197 T HA 0.381 4.731 4.350 0.000 0.000 0.327 197 T C -0.511 174.017 174.700 -0.287 0.000 1.360 197 T CA -0.306 61.607 62.100 -0.312 0.000 1.055 197 T CB 1.340 70.101 68.868 -0.178 0.000 1.261 197 T HN 0.484 nan 8.240 nan 0.000 0.485 198 Y N 1.100 121.354 120.300 -0.077 0.000 2.466 198 Y HA 0.064 4.614 4.550 0.000 0.000 0.272 198 Y C 2.510 178.393 175.900 -0.028 0.000 1.169 198 Y CA 0.182 58.252 58.100 -0.051 0.000 1.285 198 Y CB 0.086 38.517 38.460 -0.047 0.000 1.078 198 Y HN 0.747 nan 8.280 nan 0.000 0.523 199 S N 0.113 115.863 115.700 0.083 0.000 2.537 199 S HA 0.157 4.627 4.470 0.000 0.000 0.214 199 S C 1.232 175.864 174.600 0.053 0.000 1.157 199 S CA 0.541 58.780 58.200 0.065 0.000 1.500 199 S CB -1.066 62.165 63.200 0.052 0.000 1.050 199 S HN 0.633 nan 8.310 nan 0.000 0.387 200 G N -0.524 108.297 108.800 0.035 0.000 3.069 200 G HA2 0.295 4.255 3.960 0.000 0.000 0.686 200 G HA3 0.295 4.255 3.960 0.000 0.000 0.686 200 G C -0.537 174.384 174.900 0.034 0.000 1.161 200 G CA -0.396 44.723 45.100 0.032 0.000 0.804 200 G HN 0.814 nan 8.290 nan 0.000 0.608 201 T N 0.000 114.574 114.554 0.033 0.000 3.816 201 T HA 0.000 4.350 4.350 0.000 0.000 0.228 201 T CA 0.000 62.120 62.100 0.033 0.000 1.349 201 T CB 0.000 68.890 68.868 0.037 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658